!----------- prepare.inp ============================================================ | | | Crystallography & NMR System (CNS) | | CNSsolve | | | ============================================================ Version: 1.1 Status: General release ============================================================ Written by: A.T.Brunger, P.D.Adams, G.M.Clore, W.L.DeLano, P.Gros, R.W.Grosse-Kunstleve, J.-S.Jiang, J.Kuszewski, M.Nilges, N.S.Pannu, R.J.Read, L.M.Rice, T.Simonson, G.L.Warren. Copyright (c) 1997-2001 Yale University ============================================================ ============================================================ Modified to perform adiabatic mapping See source file corman.f or visit http://www.molmovdb.org for details. ============================================================ Running on machine: linux (Linux,32-bit) Program started by: Program started at: 19:16:38 on 30-Oct-12 ============================================================ FFT3C: Using FFTPACK4.1 CNSsolve>! This is for use with the multichain morpher (multi.pl). CNSsolve> CNSsolve>! Originally generate_easy.inp. I've removed a lot of the comments for CNSsolve>! simplicity, and because I'm adding my own comments. CNSsolve> CNSsolve>define ( DEFINE> DEFINE>! This will get converted by the Perl script. DEFINE>coordinate_infile="pf0.pdb"; DEFINE> DEFINE>! convert chainid to segid if chainid is non-blank DEFINE>convert=false; DEFINE> DEFINE>! separate chains by segid - a new segid starts a new chain DEFINE>separate=true; DEFINE> DEFINE>ile_CD_becomes="CD1"; DEFINE>OT1_becomes="O"; DEFINE>OT2_becomes="OXT"; DEFINE> DEFINE>auto_break=true; DEFINE>break_cutoff=2.5; DEFINE>prot_break_infile="CNS_TOPPAR:protein_break.top"; DEFINE> DEFINE>disulphide_dist=3.0; DEFINE> DEFINE>dna_sele=(none); DEFINE> DEFINE>! should we be adding hydrogens for morphing? DEFINE>hydrogen_flag=false; DEFINE>hydrogen_build="all"; DEFINE> DEFINE>! We could use this to build in sidechains. For now, I'm leaving DEFINE>! it as is, but we may eventually prefer to rebuild mutated DEFINE>! sidechains rather than just leave everything as alanine. DEFINE>atom_build=( none ); DEFINE> DEFINE>! This will remove missing sidechains from the internal topology DEFINE>! definition - very essential. DEFINE>atom_delete=(not known); DEFINE> DEFINE>set_bfactor=false; DEFINE>bfactor=15.0; DEFINE>set_occupancy=false; DEFINE>occupancy=1.0; DEFINE> DEFINE>! These will also get converted by the Perl script. DEFINE>structure_outfile="qf0.mtf"; DEFINE>coordinate_outfile="qf0.pdb"; DEFINE> DEFINE>pdb_o_format=true; DEFINE> DEFINE>! We will probably need to add custom topology and parameter files for DEFINE>! heteroatoms, once this is enabled. DEFINE>prot_topology_infile="CNS_TOPPAR:protein.top"; DEFINE>prot_link_infile="CNS_TOPPAR:protein.link"; DEFINE>prot_parameter_infile="CNS_TOPPAR:protein_rep.param"; DEFINE>nucl_topology_infile="CNS_TOPPAR:dna-rna.top"; DEFINE>nucl_link_infile="CNS_TOPPAR:dna-rna.link"; DEFINE>nucl_parameter_infile="CNS_TOPPAR:dna-rna_rep.param"; DEFINE>water_topology_infile="CNS_TOPPAR:water.top"; DEFINE>water_parameter_infile="CNS_TOPPAR:water_rep.param"; DEFINE>carbo_topology_infile="CNS_TOPPAR:carbohydrate.top"; DEFINE>carbo_parameter_infile="CNS_TOPPAR:carbohydrate.param"; DEFINE>prost_topology_infile=""; DEFINE>prost_parameter_infile=""; DEFINE>ligand_topology_infile=""; DEFINE>ligand_parameter_infile=""; DEFINE>ion_topology_infile="CNS_TOPPAR:ion.top"; DEFINE>ion_parameter_infile="CNS_TOPPAR:ion.param"; DEFINE> DEFINE> DEFINE>{===========================================================================} DEFINE>{ things below this line do not need to be changed } DEFINE>{===========================================================================} DEFINE> DEFINE> ) {- end block parameter definition -} CNSsolve> CNSsolve> checkversion 1.1 Program version= 1.1 File version= 1.1 CNSsolve> CNSsolve> evaluate ($log_level=quiet) Assuming literal string "QUIET" EVALUATE: symbol $LOG_LEVEL set to "QUIET" (string) CNSsolve> CNSsolve> topology RTFRDR> if ( &BLANK%prot_topology_infile = false ) then NEXTCD: condition evaluated as true RTFRDR> @@&prot_topology_infile ASSFIL: file /usr/local/cns/libraries/toppar/protein.top opened. RTFRDR>remarks file toppar/protein.top RTFRDR>remarks protein topology for crystallographic structure determination RTFRDR> RTFRDR>! RTFRDR>! Please cite the following reference when using these parameters: RTFRDR>! Engh, R.A. and Huber, R. (1991). Accurate Bond and RTFRDR>! Angle Parameters for X-ray Protein-Structure Refinement, RTFRDR>! Acta Cryst. A47, 392-400. RTFRDR>! RTFRDR>! RTFRDR> RTFRDR>set echo=false end Program version= 1.1 File version= 1.1 RTFRDR> RTFRDR> end if RTFRDR> if ( &BLANK%nucl_topology_infile = false ) then NEXTCD: condition evaluated as true RTFRDR> @@&nucl_topology_infile ASSFIL: file /usr/local/cns/libraries/toppar/dna-rna.top opened. RTFRDR>remarks file toppar/dna-rna.top RTFRDR>remarks dna/rna topology for crystallographic structure determination RTFRDR> RTFRDR>! removed references to CA, CF, CS, MG, NH3, OS (ATB 12/30/94) RTFRDR>! removed TIP3 water model (ATB 12/30/94) RTFRDR>! mapped NA->NNA, CH3E->CC3E (ATB 12/30/94) RTFRDR> RTFRDR>! RTFRDR>!Please cite the following reference when using these parameters: RTFRDR>!G. Parkinson, J. Vojtechovsky, L. Clowney, A.T. Brunger, H.M. Berman, RTFRDR>! New Parameters for the Refinement of Nucleic Acid Containing Structures, RTFRDR>! Acta Cryst. D, 52, 57-64 (1996). RTFRDR>! RTFRDR>! Oct. 8, 1996 - Modified by Alexey Bochkarev (McMaster University) RTFRDR>! to process properly 5PHO (5'-terminus with phosphate) patch. RTFRDR>! Geometry and charges of -O5'-PO3 group were taken from RTFRDR>! Saenger W. 1984. Principles of Nucleic Acid Structure RTFRDR>! All modifications are placed between: RTFRDR>!***AB*** RTFRDR>!....included fragment RTFRDR>!***AB end*** RTFRDR>! New atomic types were introduced to describe RTFRDR>! -O5'-PO3 group: O5H (O5') O1PH (O1P) O2PH (O2P) RTFRDR>! in addition to existing OH (O5T) RTFRDR> RTFRDR>set echo=false end Program version= 1.1 File version= 1.1 RTFRDR> RTFRDR> end if RTFRDR> if ( &BLANK%water_topology_infile = false ) then NEXTCD: condition evaluated as true RTFRDR> @@&water_topology_infile ASSFIL: file /usr/local/cns/libraries/toppar/water.top opened. RTFRDR>remarks file toppar/water.top RTFRDR>remarks water topology for crystallographic structure determination RTFRDR>remarks based on Jorgensen Tip3p water model RTFRDR> RTFRDR>set echo=false end Program version= 1.1 File version= 1.1 RTFRDR> end if RTFRDR> if ( &BLANK%carbo_topology_infile = false ) then NEXTCD: condition evaluated as true RTFRDR> @@&carbo_topology_infile ASSFIL: file /usr/local/cns/libraries/toppar/carbohydrate.top opened. RTFRDR>REMARKS toppar/carbohydrate.top {pyranose sugar toplogoy for crystallographic RTFRDR>remarks structure determination} RTFRDR>REMARKS FOR USE WITH CARBOHYDRATE.PARAM AND protein_rep.param PROTEIN PARAMETERS RTFRDR>REMARKS ========================================================== RTFRDR>REMARKS Bill Weis 10-July-1988 RTFRDR>REMARKS Also see CARBOHYDRATE.PARAM for parameters. RTFRDR>REMARKS Charges taken from John Brady's glucose topology file for ring, RTFRDR>REMARKS others from protein parameter file. RTFRDR>REMARKS Idealized values for impropers at ring carbons to allow simple RTFRDR>REMARKS construction of various anomers/epimers. RTFRDR>REMARKS Any other hexose or link can be easily constructed by analogy to these. RTFRDR> RTFRDR>REMARKS Additions 6-March-1992 Bill Weis for use with PARAM2.CHO RTFRDR>REMARKS New atom types CCA, CCE, OA for the C1 & O1 positions to account RTFRDR>REMARKS for different bond and angle values due to the anomeric effect. RTFRDR>REMARKS More accurate equilibrium values for bond angle around this oxygen RTFRDR>REMARKS in glycosidic linkages. CCE for equatorial O1, CCA for RTFRDR>REMAKRS axial O1. For free sugar, keep OH1 as O1 atomtype; changed to OA RTFRDR>REMARKS for linkages. RTFRDR>REMARKS References: G.A. Jeffrey (1990) Acta Cryst B46, 89-103; RTFRDR>REMARKS K. Hirotsu & A.Shimada, (1974) Bull. Chem. Soc. Japan, 47, 1872-1879. RTFRDR> RTFRDR>REMARKS Additional CC6 atomtype for exocyclic carbon 5/11/92 RTFRDR> RTFRDR>set echo=false end Program version= 1.1 File version= 1.1 RTFRDR> RTFRDR> end if RTFRDR> if ( &BLANK%prost_topology_infile = false ) then NEXTCD: condition evaluated as false RTFRDR> @@&prost_topology_infile RTFRDR> end if RTFRDR> if ( &BLANK%ligand_topology_infile = false ) then NEXTCD: condition evaluated as false RTFRDR> @@&ligand_topology_infile RTFRDR> end if RTFRDR> if ( &BLANK%ion_topology_infile = false ) then NEXTCD: condition evaluated as true RTFRDR> @@&ion_topology_infile ASSFIL: file /usr/local/cns/libraries/toppar/ion.top opened. RTFRDR>remarks file toppar/ion.top RTFRDR>remarks topology and masses for common ions RTFRDR>remarks Dingle atom ion residues are given the name of the element. RTFRDR>remarks By default the atom will be uncharged (eg. the residue MG will RTFRDR>remarks contain the atom called MG with zero charge). RTFRDR>remarks To use the charged species the charge state is appended to RTFRDR>remarks the atom name (eg to use MG2+ the residue name is MG2, and the RTFRDR>remarks atom name is MG+2 and has charge +2.0). RTFRDR>remarks NOTE: not all ionic species are represented RTFRDR>remarks PDA 02/09/99 RTFRDR> RTFRDR>set echo=false end Program version= 1.1 File version= 1.1 RTFRDR> end if RTFRDR> end CNSsolve> CNSsolve> topology RTFRDR> if ( &BLANK%prot_break_infile = false ) then NEXTCD: condition evaluated as true RTFRDR> @@&prot_break_infile ASSFIL: file /usr/local/cns/libraries/toppar/protein_break.top opened. RTFRDR>remarks file toppar/protein_break.top RTFRDR>remarks patches to remove peptide linkages RTFRDR> RTFRDR>! Paul Adams 28th June 1999 RTFRDR>! Yale University RTFRDR> RTFRDR>set echo=false end Program version= 1.1 File version= 1.1 RTFRDR> RTFRDR> end if RTFRDR> end CNSsolve> CNSsolve> parameter PARRDR> if ( &BLANK%prot_parameter_infile = false ) then NEXTCD: condition evaluated as true PARRDR> @@&prot_parameter_infile ASSFIL: file /usr/local/cns/libraries/toppar/protein_rep.param opened. PARRDR>remarks file toppar/protein_rep.param PARRDR>remarks protein parameters for crystallographic structure determination PARRDR>remarks with "soft" (purely repulsive) van der Waals parameters. PARRDR>remarks PARRDR>remarks file toppar/protein_rep.param PARRDR>remarks Parameter file including bond and angle parameters PARRDR>remarks derived from Cambridge Data Base model structures PARRDR>remarks (R. A. Engh and R. Huber, Acta Cryst. Sect. A., 1991). PARRDR>remarks PARRDR>remarks Nonbonded parameters taken from PROLSQ using REPEL function. PARRDR>remarks Small dihedral angle energy constants set to uniform small value. PARRDR>remarks All other dihedral and improper energy constants set to uniform PARRDR>remarks large values. PARRDR>remarks PARRDR>remarks Warning: these parameters are not suitable for free MD simulations PARRDR>remarks PARRDR> PARRDR>! PARRDR>! References: PARRDR>! Engh, R.A. and Huber, R. (1991). Accurate Bond and PARRDR>! Angle Parameters for X-ray Protein-Structure Refinement, PARRDR>! Acta Cryst. A47, 392-400. PARRDR>! PARRDR>! Hendrickson W.A. and Konnert J.H. in "Computing in PARRDR>! Crystallography" (ed. R. Diamond, S. Ramaseshan PARRDR>! and K. Venkatesan) (Bangalore, Indian Institute of PARRDR>! Science, 1980) 13.01-13.23 PARRDR>! PARRDR> PARRDR>set echo=off message=off end Program version= 1.1 File version= 1.1 PARRDR> end if PARRDR> if ( &BLANK%nucl_parameter_infile = false ) then NEXTCD: condition evaluated as true PARRDR> @@&nucl_parameter_infile ASSFIL: file /usr/local/cns/libraries/toppar/dna-rna_rep.param opened. PARRDR>remarks file toppar/dna-rna_rep.param PARRDR>remarks nucleic acid rna-dna parameter file for crystallographic PARRDR>remarks structure determination using soft (purely repulsive) PARRDR>remarks van der Waals parameters. PARRDR>remarks PARRDR>remarks Warning: these parameters are not suitable for free MD simulations PARRDR>remarks PARRDR> PARRDR>remarks Bases 18.75% Sugar 56.6% Phos 154.8% PARRDR>remarks K= scale*(kT/sigma**2), scales=Base 0.1875, Sugar 0.566, Phos 1.548 PARRDR>remarks Nonbonded parameters taken from PROLSQ using REPEL function PARRDR>remarks Note: use water parameters in protein_rep.param PARRDR> PARRDR>! removed references to CA, CF, CS, MG, NH3, OS (ATB 12/30/94) PARRDR>! removed TIP3 water model (ATB 12/30/94) PARRDR>! mapped NA->NNA, CH3E->CC3E (ATB 12/30/94) PARRDR> PARRDR>! PARRDR>!Please cite the following reference when using these parameters: PARRDR>!G. Parkinson, J. Vojtechovsky, L. Clowney, A.T. Brunger, H.M. Berman, PARRDR>! New Parameters for the Refinement of Nucleic Acid Containing Structures, PARRDR>! Acta Cryst. D, 52, 57-64 (1996). PARRDR>! PARRDR>! Oct. 8, 1996 - Modified by Alexey Bochkarev (McMaster University) PARRDR>! to process properly 5PHO (5'-terminus with phosphate) patch. PARRDR>! Geometry and charges of -O5'-PO3 group were taken from PARRDR>! Saenger W. 1984. Principles of Nucleic Acid Structure PARRDR>! All modifications are placed between: PARRDR>!***AB*** PARRDR>!....included fragment PARRDR>!***AB end*** PARRDR>! New atomic types were introduced (see dna-rna.top) to describe PARRDR>! -O5'-PO3 group: O5H (O5') O1PH (O1P) O2PH (O2P) PARRDR>! in addition to existing OH (O5T) PARRDR> PARRDR>set echo=off message=off end Program version= 1.1 File version= 1.1 PARRDR> end if PARRDR> if ( &BLANK%water_parameter_infile = false ) then NEXTCD: condition evaluated as true PARRDR> @@&water_parameter_infile ASSFIL: file /usr/local/cns/libraries/toppar/water_rep.param opened. PARRDR>remarks file toppar/water.param PARRDR>remarks water parameters for structure determination PARRDR>remarks PARRDR> PARRDR>set echo=false end Program version= 1.1 File version= 1.1 EVALUATE: symbol $VDW_RADIUS_O set to 2.90000 (real) EVALUATE: symbol $VDW_RADIUS_HH set to 1.60000 (real) EVALUATE: symbol $VDW_RADIUS_O set to 2.58361 (real) EVALUATE: symbol $VDW_RADIUS_HH set to 1.42544 (real) EVALUATE: symbol $VDW_RADIUS14_O set to 2.31634 (real) EVALUATE: symbol $VDW_RADIUS14_HH set to 1.15817 (real) EVALUATE: symbol $VDW_EPS set to 0.100000 (real) PARRDR> PARRDR> end if PARRDR> if ( &BLANK%carbo_parameter_infile = false ) then NEXTCD: condition evaluated as true PARRDR> @@&carbo_parameter_infile ASSFIL: file /usr/local/cns/libraries/toppar/carbohydrate.param opened. PARRDR>remarks file toppar/carbohydrate.param PARRDR>REMARKS Parameter file for pyranose sugars for crystallographic PARRDR>remarks structure determination. PARRDR>remarks PARRDR> PARRDR>REMARKS Bill Weis 10-July-1988 PARRDR>REMARKS Additions for atom type combinations not covered in PARAM19X.PRO. PARRDR>REMARKS Needed additions are for ether oxygen and aliphatic carbon in all-atom PARRDR>REMARKS representation used for sugars (type CC). Ditto for type HA. PARRDR>REMARKS Values from J. Brady glucose parameters unless noted. PARRDR>REMARKS These should be sufficient for refinement. PARRDR> PARRDR>REMARKS Additions 6-March-1992 Bill Weis PARRDR>REMARKS New atom types CCA, CCE, OA for the C1 & O1 positions to account PARRDR>REMARKS for different bond and angle values due to the anomeric effect. PARRDR>REMARKS More accurate equilibrium values for bond angle around this oxygen PARRDR>REMARKS in glycosidic linkages. CCE for equatorial O1, CCA for PARRDR>REMAKRS axial O1. For free sugar, keep OH1 as O1 atomtype; changed to OA PARRDR>REMARKS for linkages. PARRDR>REMARKS References: G.A. Jeffrey (1990) Acta Cryst B46, 89-103; PARRDR>REMARKS K. Hirotsu & A.Shimada, (1974) Bull. Chem. Soc. Japan, 47, 1872-1879. PARRDR> PARRDR>REMARKS This set has been modified to be roughly consistent with PARRDR>REMARKS the csd-derived protein parameters of Engh and Huber. PARRDR>REMARKS New atom type CC6 for exocyclic 6 carbon PARRDR>REMARKS Bill Weis 5/11/92 PARRDR> PARRDR>set echo=false end Program version= 1.1 File version= 1.1 PARRDR> PARRDR> end if PARRDR> if ( &BLANK%prost_parameter_infile = false ) then NEXTCD: condition evaluated as false PARRDR> @@&prost_parameter_infile PARRDR> end if PARRDR> if ( &BLANK%ligand_parameter_infile = false ) then NEXTCD: condition evaluated as false PARRDR> @@&ligand_parameter_infile PARRDR> end if PARRDR> if ( &BLANK%ion_parameter_infile = false ) then NEXTCD: condition evaluated as true PARRDR> @@&ion_parameter_infile ASSFIL: file /usr/local/cns/libraries/toppar/ion.param opened. PARRDR>remarks file toppar/ion.param PARRDR>remarks nonbonded parameters for common ions PARRDR>remarks new parameters derived from literature for single atom species PARRDR>remarks PDA 02/09/99 PARRDR> PARRDR>set echo=off end Program version= 1.1 File version= 1.1 PARRDR> end if PARRDR> end CNSsolve> CNSsolve> segment SEGMENT> chain CHAIN> if ( &convert = true ) then NEXTCD: condition evaluated as false CHAIN> convert=true CHAIN> end if CHAIN> if ( &separate = true ) then NEXTCD: condition evaluated as true CHAIN> separate=true CHAIN> end if CHAIN> @@&prot_link_infile ASSFIL: file /usr/local/cns/libraries/toppar/protein.link opened. CHAIN>remarks file toppar/protein.link CHAIN>remarks CHAIN>remarks this is a macro to define standard protein peptide bonds CHAIN>remarks and termini to generate a protein sequence. CHAIN> CHAIN>set echo=false end Program version= 1.1 File version= 1.1 CHAIN> @@&nucl_link_infile ASSFIL: file /usr/local/cns/libraries/toppar/dna-rna.link opened. CHAIN>remarks file toppar/dna-rna.link CHAIN>remarks macro to define standard nucleic acid links and termini CHAIN>remarks this file has both 3' and 5' terminii without phosphate groups CHAIN>remarks CHAIN> CHAIN>set echo=false end Program version= 1.1 File version= 1.1 CHAIN> coordinates @@&coordinate_infile SEGMNT: sequence read from coordinate file ASSFIL: file pf0.pdb opened. COOR>ATOM 4362 N MET B 1 51.780 45.320 52.380 1.00 0.00 BBBB MAPIC: Atom numbers being modified MAPIC: Atom numbers being modified SEGMNT: 427 residues were inserted into segment "BBBB" CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4108(MAXA= 600000) NBOND= 4183(MAXB= 600000) -> NTHETA= 5990(MAXT= 1200000) NGRP= 429(MAXGRP= 600000) -> NPHI= 2391(MAXP= 1200000) NIMPHI= 2042(MAXIMP= 600000) -> NNB= 0(MAXNB= 600000) CNSsolve> CNSsolve> if ( &BLANK%ile_CD_becomes = false ) then NEXTCD: condition evaluated as true CNSsolve> do (name=&ile_CD_becomes) (resname ILE and name CD) SELRPN: 18 atoms have been selected out of 4108 CNSsolve> end if CNSsolve> if ( &BLANK%OT1_becomes = false ) then NEXTCD: condition evaluated as true CNSsolve> do (name=&OT1_becomes) (name OT1) SELRPN: 1 atoms have been selected out of 4108 CNSsolve> end if CNSsolve> if ( &BLANK%OT2_becomes = false ) then NEXTCD: condition evaluated as true CNSsolve> do (name=&OT2_becomes) (name OT2) SELRPN: 1 atoms have been selected out of 4108 CNSsolve> end if CNSsolve> CNSsolve> coordinates COOR> if ( &convert = true ) then NEXTCD: condition evaluated as false COOR> convert=true COOR> end if COOR> @@&coordinate_infile ASSFIL: file pf0.pdb opened. COOR>ATOM 4362 N MET B 1 51.780 45.320 52.380 1.00 0.00 BBBB COOR>ATOM 4363 H1 MET B 1 51.170 46.090 52.540 1.00 0.00 BBBB %READC-ERR: atom BBBB 1 MET H1 not found in molecular structure %READC-ERR: atom BBBB 1 MET H2 not found in molecular structure %READC-ERR: atom BBBB 1 MET H3 not found in molecular structure %READC-ERR: atom BBBB 2 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 2 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 2 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 2 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 4 ILE CD not found in molecular structure %READC-ERR: atom BBBB 7 ILE CD not found in molecular structure %READC-ERR: atom BBBB 8 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 8 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 11 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 11 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 12 CYS HG not found in molecular structure %READC-ERR: atom BBBB 14 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 14 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 15 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 15 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 16 ILE CD not found in molecular structure %READC-ERR: atom BBBB 20 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 20 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 20 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 20 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 20 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 21 TRP HD1 not found in molecular structure %READC-ERR: atom BBBB 21 TRP HE3 not found in molecular structure %READC-ERR: atom BBBB 21 TRP HZ2 not found in molecular structure %READC-ERR: atom BBBB 21 TRP HZ3 not found in molecular structure %READC-ERR: atom BBBB 21 TRP HH2 not found in molecular structure %READC-ERR: atom BBBB 24 ILE CD not found in molecular structure %READC-ERR: atom BBBB 30 ILE CD not found in molecular structure %READC-ERR: atom BBBB 36 TYR HD1 not found in molecular structure %READC-ERR: atom BBBB 36 TYR HD2 not found in molecular structure %READC-ERR: atom BBBB 36 TYR HE1 not found in molecular structure %READC-ERR: atom BBBB 36 TYR HE2 not found in molecular structure %READC-ERR: atom BBBB 43 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 43 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 48 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 48 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 48 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 48 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 49 ILE CD not found in molecular structure %READC-ERR: atom BBBB 50 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 50 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 52 TYR HD1 not found in molecular structure %READC-ERR: atom BBBB 52 TYR HD2 not found in molecular structure %READC-ERR: atom BBBB 52 TYR HE1 not found in molecular structure %READC-ERR: atom BBBB 52 TYR HE2 not found in molecular structure %READC-ERR: atom BBBB 53 TYR HD1 not found in molecular structure %READC-ERR: atom BBBB 53 TYR HD2 not found in molecular structure %READC-ERR: atom BBBB 53 TYR HE1 not found in molecular structure %READC-ERR: atom BBBB 53 TYR HE2 not found in molecular structure %READC-ERR: atom BBBB 54 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 54 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 59 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 59 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 61 TYR HD1 not found in molecular structure %READC-ERR: atom BBBB 61 TYR HD2 not found in molecular structure %READC-ERR: atom BBBB 61 TYR HE1 not found in molecular structure %READC-ERR: atom BBBB 61 TYR HE2 not found in molecular structure %READC-ERR: atom BBBB 64 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 64 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 64 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 64 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 66 ILE CD not found in molecular structure %READC-ERR: atom BBBB 79 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 79 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 79 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 79 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 83 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 83 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 83 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 83 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 83 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 85 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 85 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 86 ILE CD not found in molecular structure %READC-ERR: atom BBBB 87 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 87 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 87 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 87 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 87 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 88 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 88 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 88 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 88 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 91 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 91 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 92 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 92 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 92 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 92 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 92 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 94 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 94 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 94 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 94 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 94 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 96 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 96 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 101 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 101 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 102 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 102 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 103 TRP HD1 not found in molecular structure %READC-ERR: atom BBBB 103 TRP HE3 not found in molecular structure %READC-ERR: atom BBBB 103 TRP HZ2 not found in molecular structure %READC-ERR: atom BBBB 103 TRP HZ3 not found in molecular structure %READC-ERR: atom BBBB 103 TRP HH2 not found in molecular structure %READC-ERR: atom BBBB 108 TYR HD1 not found in molecular structure %READC-ERR: atom BBBB 108 TYR HD2 not found in molecular structure %READC-ERR: atom BBBB 108 TYR HE1 not found in molecular structure %READC-ERR: atom BBBB 108 TYR HE2 not found in molecular structure %READC-ERR: atom BBBB 123 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 123 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 123 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 123 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 129 CYS HG not found in molecular structure %READC-ERR: atom BBBB 131 CYS HG not found in molecular structure %READC-ERR: atom BBBB 133 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 133 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 135 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 135 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 135 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 135 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 135 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 136 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 136 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 154 ILE CD not found in molecular structure %READC-ERR: atom BBBB 157 ILE CD not found in molecular structure %READC-ERR: atom BBBB 158 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 158 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 158 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 158 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 161 TYR HD1 not found in molecular structure %READC-ERR: atom BBBB 161 TYR HD2 not found in molecular structure %READC-ERR: atom BBBB 161 TYR HE1 not found in molecular structure %READC-ERR: atom BBBB 161 TYR HE2 not found in molecular structure %READC-ERR: atom BBBB 164 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 164 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 164 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 164 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 165 ILE CD not found in molecular structure %READC-ERR: atom BBBB 167 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 167 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 169 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 169 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 169 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 169 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 169 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 185 TYR HD1 not found in molecular structure %READC-ERR: atom BBBB 185 TYR HD2 not found in molecular structure %READC-ERR: atom BBBB 185 TYR HE1 not found in molecular structure %READC-ERR: atom BBBB 185 TYR HE2 not found in molecular structure %READC-ERR: atom BBBB 186 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 186 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 193 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 193 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 197 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 197 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 202 TYR HD1 not found in molecular structure %READC-ERR: atom BBBB 202 TYR HD2 not found in molecular structure %READC-ERR: atom BBBB 202 TYR HE1 not found in molecular structure %READC-ERR: atom BBBB 202 TYR HE2 not found in molecular structure %READC-ERR: atom BBBB 203 CYS HG not found in molecular structure %READC-ERR: atom BBBB 204 ILE CD not found in molecular structure %READC-ERR: atom BBBB 206 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 206 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 210 TYR HD1 not found in molecular structure %READC-ERR: atom BBBB 210 TYR HD2 not found in molecular structure %READC-ERR: atom BBBB 210 TYR HE1 not found in molecular structure %READC-ERR: atom BBBB 210 TYR HE2 not found in molecular structure %READC-ERR: atom BBBB 212 ILE CD not found in molecular structure %READC-ERR: atom BBBB 213 CYS HG not found in molecular structure %READC-ERR: atom BBBB 214 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 214 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 214 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 214 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 214 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 215 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 215 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 215 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 215 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 224 TYR HD1 not found in molecular structure %READC-ERR: atom BBBB 224 TYR HD2 not found in molecular structure %READC-ERR: atom BBBB 224 TYR HE1 not found in molecular structure %READC-ERR: atom BBBB 224 TYR HE2 not found in molecular structure %READC-ERR: atom BBBB 228 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 228 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 241 CYS HG not found in molecular structure %READC-ERR: atom BBBB 243 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 243 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 243 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 243 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 244 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 244 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 244 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 244 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 244 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 247 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 247 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 249 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 249 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 253 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 253 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 253 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 253 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 258 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 258 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 262 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 262 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 262 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 262 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 262 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 264 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 264 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 264 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 264 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 267 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 267 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 267 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 267 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 267 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 268 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 268 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 268 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 268 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 268 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 272 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 272 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 272 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 272 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 272 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 278 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 278 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 278 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 278 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 281 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 281 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 282 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 282 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 283 TYR HD1 not found in molecular structure %READC-ERR: atom BBBB 283 TYR HD2 not found in molecular structure %READC-ERR: atom BBBB 283 TYR HE1 not found in molecular structure %READC-ERR: atom BBBB 283 TYR HE2 not found in molecular structure %READC-ERR: atom BBBB 284 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 284 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 284 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 284 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 293 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 293 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 294 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 294 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 296 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 296 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 296 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 296 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 296 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 300 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 300 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 305 CYS HG not found in molecular structure %READC-ERR: atom BBBB 308 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 308 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 308 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 308 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 311 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 311 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 311 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 311 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 312 TYR HD1 not found in molecular structure %READC-ERR: atom BBBB 312 TYR HD2 not found in molecular structure %READC-ERR: atom BBBB 312 TYR HE1 not found in molecular structure %READC-ERR: atom BBBB 312 TYR HE2 not found in molecular structure %READC-ERR: atom BBBB 319 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 319 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 319 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 319 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 319 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 320 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 320 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 320 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 320 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 322 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 322 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 322 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 322 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 331 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 331 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 334 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 334 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 336 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 336 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 337 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 337 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 339 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 339 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 342 TYR HD1 not found in molecular structure %READC-ERR: atom BBBB 342 TYR HD2 not found in molecular structure %READC-ERR: atom BBBB 342 TYR HE1 not found in molecular structure %READC-ERR: atom BBBB 342 TYR HE2 not found in molecular structure %READC-ERR: atom BBBB 343 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 343 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 343 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 343 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 343 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 346 TRP HD1 not found in molecular structure %READC-ERR: atom BBBB 346 TRP HE3 not found in molecular structure %READC-ERR: atom BBBB 346 TRP HZ2 not found in molecular structure %READC-ERR: atom BBBB 346 TRP HZ3 not found in molecular structure %READC-ERR: atom BBBB 346 TRP HH2 not found in molecular structure %READC-ERR: atom BBBB 347 ILE CD not found in molecular structure %READC-ERR: atom BBBB 349 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 349 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 350 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 350 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 356 CYS HG not found in molecular structure %READC-ERR: atom BBBB 358 ILE CD not found in molecular structure %READC-ERR: atom BBBB 369 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 369 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 369 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 369 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 377 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 377 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 377 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 377 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 377 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 378 ILE CD not found in molecular structure %READC-ERR: atom BBBB 380 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 380 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 384 ILE CD not found in molecular structure %READC-ERR: atom BBBB 385 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 385 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 388 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 388 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 388 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 388 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 388 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 390 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 390 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 390 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 390 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 391 ILE CD not found in molecular structure %READC-ERR: atom BBBB 394 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 394 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 395 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 395 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 395 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 395 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 395 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 399 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 399 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 399 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 399 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 399 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 400 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 400 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 400 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 400 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 401 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 401 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 401 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 401 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 404 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 404 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 404 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 404 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 404 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 407 TRP HD1 not found in molecular structure %READC-ERR: atom BBBB 407 TRP HE3 not found in molecular structure %READC-ERR: atom BBBB 407 TRP HZ2 not found in molecular structure %READC-ERR: atom BBBB 407 TRP HZ3 not found in molecular structure %READC-ERR: atom BBBB 407 TRP HH2 not found in molecular structure %READC-ERR: atom BBBB 408 TYR HD1 not found in molecular structure %READC-ERR: atom BBBB 408 TYR HD2 not found in molecular structure %READC-ERR: atom BBBB 408 TYR HE1 not found in molecular structure %READC-ERR: atom BBBB 408 TYR HE2 not found in molecular structure %READC-ERR: atom BBBB 418 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 418 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 418 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 418 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 418 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 424 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 424 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 426 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 426 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 432 TYR HD1 not found in molecular structure %READC-ERR: atom BBBB 432 TYR HD2 not found in molecular structure %READC-ERR: atom BBBB 432 TYR HE1 not found in molecular structure %READC-ERR: atom BBBB 432 TYR HE2 not found in molecular structure %READC-ERR: atom BBBB 433 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 433 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 434 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 434 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 435 TYR HD1 not found in molecular structure %READC-ERR: atom BBBB 435 TYR HD2 not found in molecular structure %READC-ERR: atom BBBB 435 TYR HE1 not found in molecular structure %READC-ERR: atom BBBB 435 TYR HE2 not found in molecular structure %READC-ERR: atom BBBB 436 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 436 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 437 ASP O1 not found in molecular structure %READC-ERR: atom BBBB 437 ASP O2 not found in molecular structure CNSsolve> CNSsolve> set echo=off end SELRPN: 20 atoms have been selected out of 4108 SHOW: sum over selected elements = 20.000000 NEXTCD: condition evaluated as false CNSsolve> CNSsolve> if ( $log_level = verbose ) then NEXTCD: condition evaluated as false CNSsolve> set message=normal echo=on end CNSsolve> else CNSsolve> set message=off echo=off end ( BBBB MET 1 C ) BBBB ( BBBB MET 1 C ) 1 ( BBBB MET 1 C ) MET SHOW: sum over selected elements = 1.000000 ( BBBB ARG 2 N ) 12.000 ( BBBB ARG 2 N ) BBBB ( BBBB ARG 2 N ) 2 ( BBBB ARG 2 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 2 C ) BBBB ( BBBB ARG 2 C ) 2 ( BBBB ARG 2 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB GLU 3 N ) 29.000 ( BBBB GLU 3 N ) BBBB ( BBBB GLU 3 N ) 3 ( BBBB GLU 3 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 3 C ) BBBB ( BBBB GLU 3 C ) 3 ( BBBB GLU 3 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB ILE 4 N ) 39.000 ( BBBB ILE 4 N ) BBBB ( BBBB ILE 4 N ) 4 ( BBBB ILE 4 N ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 4 C ) BBBB ( BBBB ILE 4 C ) 4 ( BBBB ILE 4 C ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB VAL 5 N ) 48.000 ( BBBB VAL 5 N ) BBBB ( BBBB VAL 5 N ) 5 ( BBBB VAL 5 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 5 C ) BBBB ( BBBB VAL 5 C ) 5 ( BBBB VAL 5 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB HIS 6 N ) 56.000 ( BBBB HIS 6 N ) BBBB ( BBBB HIS 6 N ) 6 ( BBBB HIS 6 N ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB HIS 6 C ) BBBB ( BBBB HIS 6 C ) 6 ( BBBB HIS 6 C ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB ILE 7 N ) 69.000 ( BBBB ILE 7 N ) BBBB ( BBBB ILE 7 N ) 7 ( BBBB ILE 7 N ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 7 C ) BBBB ( BBBB ILE 7 C ) 7 ( BBBB ILE 7 C ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB GLN 8 N ) 78.000 ( BBBB GLN 8 N ) BBBB ( BBBB GLN 8 N ) 8 ( BBBB GLN 8 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 8 C ) BBBB ( BBBB GLN 8 C ) 8 ( BBBB GLN 8 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB ALA 9 N ) 90.000 ( BBBB ALA 9 N ) BBBB ( BBBB ALA 9 N ) 9 ( BBBB ALA 9 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 9 C ) BBBB ( BBBB ALA 9 C ) 9 ( BBBB ALA 9 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB GLY 10 N ) 96.000 ( BBBB GLY 10 N ) BBBB ( BBBB GLY 10 N ) 10 ( BBBB GLY 10 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 10 C ) BBBB ( BBBB GLY 10 C ) 10 ( BBBB GLY 10 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLN 11 N ) 101.00 ( BBBB GLN 11 N ) BBBB ( BBBB GLN 11 N ) 11 ( BBBB GLN 11 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 11 C ) BBBB ( BBBB GLN 11 C ) 11 ( BBBB GLN 11 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB CYS 12 N ) 113.00 ( BBBB CYS 12 N ) BBBB ( BBBB CYS 12 N ) 12 ( BBBB CYS 12 N ) CYS SHOW: sum over selected elements = 1.000000 ( BBBB CYS 12 C ) BBBB ( BBBB CYS 12 C ) 12 ( BBBB CYS 12 C ) CYS SHOW: sum over selected elements = 1.000000 ( BBBB GLY 13 N ) 120.00 ( BBBB GLY 13 N ) BBBB ( BBBB GLY 13 N ) 13 ( BBBB GLY 13 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 13 C ) BBBB ( BBBB GLY 13 C ) 13 ( BBBB GLY 13 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB ASN 14 N ) 125.00 ( BBBB ASN 14 N ) BBBB ( BBBB ASN 14 N ) 14 ( BBBB ASN 14 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 14 C ) BBBB ( BBBB ASN 14 C ) 14 ( BBBB ASN 14 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 15 N ) 136.00 ( BBBB GLN 15 N ) BBBB ( BBBB GLN 15 N ) 15 ( BBBB GLN 15 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 15 C ) BBBB ( BBBB GLN 15 C ) 15 ( BBBB GLN 15 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB ILE 16 N ) 148.00 ( BBBB ILE 16 N ) BBBB ( BBBB ILE 16 N ) 16 ( BBBB ILE 16 N ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 16 C ) BBBB ( BBBB ILE 16 C ) 16 ( BBBB ILE 16 C ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB GLY 17 N ) 157.00 ( BBBB GLY 17 N ) BBBB ( BBBB GLY 17 N ) 17 ( BBBB GLY 17 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 17 C ) BBBB ( BBBB GLY 17 C ) 17 ( BBBB GLY 17 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB ALA 18 N ) 162.00 ( BBBB ALA 18 N ) BBBB ( BBBB ALA 18 N ) 18 ( BBBB ALA 18 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 18 C ) BBBB ( BBBB ALA 18 C ) 18 ( BBBB ALA 18 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB LYS 19 N ) 168.00 ( BBBB LYS 19 N ) BBBB ( BBBB LYS 19 N ) 19 ( BBBB LYS 19 N ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB LYS 19 C ) BBBB ( BBBB LYS 19 C ) 19 ( BBBB LYS 19 C ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB PHE 20 N ) 181.00 ( BBBB PHE 20 N ) BBBB ( BBBB PHE 20 N ) 20 ( BBBB PHE 20 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 20 C ) BBBB ( BBBB PHE 20 C ) 20 ( BBBB PHE 20 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB TRP 21 N ) 193.00 ( BBBB TRP 21 N ) BBBB ( BBBB TRP 21 N ) 21 ( BBBB TRP 21 N ) TRP SHOW: sum over selected elements = 1.000000 ( BBBB TRP 21 C ) BBBB ( BBBB TRP 21 C ) 21 ( BBBB TRP 21 C ) TRP SHOW: sum over selected elements = 1.000000 ( BBBB GLU 22 N ) 209.00 ( BBBB GLU 22 N ) BBBB ( BBBB GLU 22 N ) 22 ( BBBB GLU 22 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 22 C ) BBBB ( BBBB GLU 22 C ) 22 ( BBBB GLU 22 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB VAL 23 N ) 219.00 ( BBBB VAL 23 N ) BBBB ( BBBB VAL 23 N ) 23 ( BBBB VAL 23 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 23 C ) BBBB ( BBBB VAL 23 C ) 23 ( BBBB VAL 23 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB ILE 24 N ) 227.00 ( BBBB ILE 24 N ) BBBB ( BBBB ILE 24 N ) 24 ( BBBB ILE 24 N ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 24 C ) BBBB ( BBBB ILE 24 C ) 24 ( BBBB ILE 24 C ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB SER 25 N ) 236.00 ( BBBB SER 25 N ) BBBB ( BBBB SER 25 N ) 25 ( BBBB SER 25 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 25 C ) BBBB ( BBBB SER 25 C ) 25 ( BBBB SER 25 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB ASP 26 N ) 244.00 ( BBBB ASP 26 N ) BBBB ( BBBB ASP 26 N ) 26 ( BBBB ASP 26 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 26 C ) BBBB ( BBBB ASP 26 C ) 26 ( BBBB ASP 26 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB GLU 27 N ) 253.00 ( BBBB GLU 27 N ) BBBB ( BBBB GLU 27 N ) 27 ( BBBB GLU 27 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 27 C ) BBBB ( BBBB GLU 27 C ) 27 ( BBBB GLU 27 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB HIS 28 N ) 263.00 ( BBBB HIS 28 N ) BBBB ( BBBB HIS 28 N ) 28 ( BBBB HIS 28 N ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB HIS 28 C ) BBBB ( BBBB HIS 28 C ) 28 ( BBBB HIS 28 C ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB GLY 29 N ) 276.00 ( BBBB GLY 29 N ) BBBB ( BBBB GLY 29 N ) 29 ( BBBB GLY 29 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 29 C ) BBBB ( BBBB GLY 29 C ) 29 ( BBBB GLY 29 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB ILE 30 N ) 281.00 ( BBBB ILE 30 N ) BBBB ( BBBB ILE 30 N ) 30 ( BBBB ILE 30 N ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 30 C ) BBBB ( BBBB ILE 30 C ) 30 ( BBBB ILE 30 C ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ASP 31 N ) 290.00 ( BBBB ASP 31 N ) BBBB ( BBBB ASP 31 N ) 31 ( BBBB ASP 31 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 31 C ) BBBB ( BBBB ASP 31 C ) 31 ( BBBB ASP 31 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB PRO 32 N ) 299.00 ( BBBB PRO 32 N ) BBBB ( BBBB PRO 32 N ) 32 ( BBBB PRO 32 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 32 C ) BBBB ( BBBB PRO 32 C ) 32 ( BBBB PRO 32 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB THR 33 N ) 306.00 ( BBBB THR 33 N ) BBBB ( BBBB THR 33 N ) 33 ( BBBB THR 33 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 33 C ) BBBB ( BBBB THR 33 C ) 33 ( BBBB THR 33 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB GLY 34 N ) 315.00 ( BBBB GLY 34 N ) BBBB ( BBBB GLY 34 N ) 34 ( BBBB GLY 34 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 34 C ) BBBB ( BBBB GLY 34 C ) 34 ( BBBB GLY 34 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB SER 35 N ) 320.00 ( BBBB SER 35 N ) BBBB ( BBBB SER 35 N ) 35 ( BBBB SER 35 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 35 C ) BBBB ( BBBB SER 35 C ) 35 ( BBBB SER 35 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB TYR 36 N ) 328.00 ( BBBB TYR 36 N ) BBBB ( BBBB TYR 36 N ) 36 ( BBBB TYR 36 N ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 36 C ) BBBB ( BBBB TYR 36 C ) 36 ( BBBB TYR 36 C ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB HIS 37 N ) 342.00 ( BBBB HIS 37 N ) BBBB ( BBBB HIS 37 N ) 37 ( BBBB HIS 37 N ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB HIS 37 C ) BBBB ( BBBB HIS 37 C ) 37 ( BBBB HIS 37 C ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB GLY 38 N ) 355.00 ( BBBB GLY 38 N ) BBBB ( BBBB GLY 38 N ) 38 ( BBBB GLY 38 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 38 C ) BBBB ( BBBB GLY 38 C ) 38 ( BBBB GLY 38 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB ASP 39 N ) 360.00 ( BBBB ASP 39 N ) BBBB ( BBBB ASP 39 N ) 39 ( BBBB ASP 39 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 39 C ) BBBB ( BBBB ASP 39 C ) 39 ( BBBB ASP 39 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB SER 40 N ) 369.00 ( BBBB SER 40 N ) BBBB ( BBBB SER 40 N ) 40 ( BBBB SER 40 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 40 C ) BBBB ( BBBB SER 40 C ) 40 ( BBBB SER 40 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB ASP 41 N ) 377.00 ( BBBB ASP 41 N ) BBBB ( BBBB ASP 41 N ) 41 ( BBBB ASP 41 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 41 C ) BBBB ( BBBB ASP 41 C ) 41 ( BBBB ASP 41 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB LEU 42 N ) 386.00 ( BBBB LEU 42 N ) BBBB ( BBBB LEU 42 N ) 42 ( BBBB LEU 42 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 42 C ) BBBB ( BBBB LEU 42 C ) 42 ( BBBB LEU 42 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB GLN 43 N ) 395.00 ( BBBB GLN 43 N ) BBBB ( BBBB GLN 43 N ) 43 ( BBBB GLN 43 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 43 C ) BBBB ( BBBB GLN 43 C ) 43 ( BBBB GLN 43 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB LEU 44 N ) 407.00 ( BBBB LEU 44 N ) BBBB ( BBBB LEU 44 N ) 44 ( BBBB LEU 44 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 44 C ) BBBB ( BBBB LEU 44 C ) 44 ( BBBB LEU 44 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 47 N ) 416.00 ( BBBB GLU 47 N ) BBBB ( BBBB GLU 47 N ) 47 ( BBBB GLU 47 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 47 C ) BBBB ( BBBB GLU 47 C ) 47 ( BBBB GLU 47 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB ARG 48 N ) 426.00 ( BBBB ARG 48 N ) BBBB ( BBBB ARG 48 N ) 48 ( BBBB ARG 48 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 48 C ) BBBB ( BBBB ARG 48 C ) 48 ( BBBB ARG 48 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ILE 49 N ) 443.00 ( BBBB ILE 49 N ) BBBB ( BBBB ILE 49 N ) 49 ( BBBB ILE 49 N ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 49 C ) BBBB ( BBBB ILE 49 C ) 49 ( BBBB ILE 49 C ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ASN 50 N ) 452.00 ( BBBB ASN 50 N ) BBBB ( BBBB ASN 50 N ) 50 ( BBBB ASN 50 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 50 C ) BBBB ( BBBB ASN 50 C ) 50 ( BBBB ASN 50 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB VAL 51 N ) 463.00 ( BBBB VAL 51 N ) BBBB ( BBBB VAL 51 N ) 51 ( BBBB VAL 51 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 51 C ) BBBB ( BBBB VAL 51 C ) 51 ( BBBB VAL 51 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB TYR 52 N ) 471.00 ( BBBB TYR 52 N ) BBBB ( BBBB TYR 52 N ) 52 ( BBBB TYR 52 N ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 52 C ) BBBB ( BBBB TYR 52 C ) 52 ( BBBB TYR 52 C ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 53 N ) 485.00 ( BBBB TYR 53 N ) BBBB ( BBBB TYR 53 N ) 53 ( BBBB TYR 53 N ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 53 C ) BBBB ( BBBB TYR 53 C ) 53 ( BBBB TYR 53 C ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB ASN 54 N ) 499.00 ( BBBB ASN 54 N ) BBBB ( BBBB ASN 54 N ) 54 ( BBBB ASN 54 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 54 C ) BBBB ( BBBB ASN 54 C ) 54 ( BBBB ASN 54 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB GLU 55 N ) 510.00 ( BBBB GLU 55 N ) BBBB ( BBBB GLU 55 N ) 55 ( BBBB GLU 55 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 55 C ) BBBB ( BBBB GLU 55 C ) 55 ( BBBB GLU 55 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB ALA 56 N ) 520.00 ( BBBB ALA 56 N ) BBBB ( BBBB ALA 56 N ) 56 ( BBBB ALA 56 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 56 C ) BBBB ( BBBB ALA 56 C ) 56 ( BBBB ALA 56 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 57 N ) 526.00 ( BBBB ALA 57 N ) BBBB ( BBBB ALA 57 N ) 57 ( BBBB ALA 57 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 57 C ) BBBB ( BBBB ALA 57 C ) 57 ( BBBB ALA 57 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB GLY 58 N ) 532.00 ( BBBB GLY 58 N ) BBBB ( BBBB GLY 58 N ) 58 ( BBBB GLY 58 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 58 C ) BBBB ( BBBB GLY 58 C ) 58 ( BBBB GLY 58 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB ASN 59 N ) 537.00 ( BBBB ASN 59 N ) BBBB ( BBBB ASN 59 N ) 59 ( BBBB ASN 59 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 59 C ) BBBB ( BBBB ASN 59 C ) 59 ( BBBB ASN 59 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB LYS 60 N ) 548.00 ( BBBB LYS 60 N ) BBBB ( BBBB LYS 60 N ) 60 ( BBBB LYS 60 N ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB LYS 60 C ) BBBB ( BBBB LYS 60 C ) 60 ( BBBB LYS 60 C ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB TYR 61 N ) 561.00 ( BBBB TYR 61 N ) BBBB ( BBBB TYR 61 N ) 61 ( BBBB TYR 61 N ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 61 C ) BBBB ( BBBB TYR 61 C ) 61 ( BBBB TYR 61 C ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB VAL 62 N ) 575.00 ( BBBB VAL 62 N ) BBBB ( BBBB VAL 62 N ) 62 ( BBBB VAL 62 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 62 C ) BBBB ( BBBB VAL 62 C ) 62 ( BBBB VAL 62 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB PRO 63 N ) 583.00 ( BBBB PRO 63 N ) BBBB ( BBBB PRO 63 N ) 63 ( BBBB PRO 63 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 63 C ) BBBB ( BBBB PRO 63 C ) 63 ( BBBB PRO 63 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB ARG 64 N ) 590.00 ( BBBB ARG 64 N ) BBBB ( BBBB ARG 64 N ) 64 ( BBBB ARG 64 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 64 C ) BBBB ( BBBB ARG 64 C ) 64 ( BBBB ARG 64 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ALA 65 N ) 607.00 ( BBBB ALA 65 N ) BBBB ( BBBB ALA 65 N ) 65 ( BBBB ALA 65 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 65 C ) BBBB ( BBBB ALA 65 C ) 65 ( BBBB ALA 65 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ILE 66 N ) 613.00 ( BBBB ILE 66 N ) BBBB ( BBBB ILE 66 N ) 66 ( BBBB ILE 66 N ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 66 C ) BBBB ( BBBB ILE 66 C ) 66 ( BBBB ILE 66 C ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB LEU 67 N ) 622.00 ( BBBB LEU 67 N ) BBBB ( BBBB LEU 67 N ) 67 ( BBBB LEU 67 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 67 C ) BBBB ( BBBB LEU 67 C ) 67 ( BBBB LEU 67 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB VAL 68 N ) 631.00 ( BBBB VAL 68 N ) BBBB ( BBBB VAL 68 N ) 68 ( BBBB VAL 68 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 68 C ) BBBB ( BBBB VAL 68 C ) 68 ( BBBB VAL 68 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB ASP 69 N ) 639.00 ( BBBB ASP 69 N ) BBBB ( BBBB ASP 69 N ) 69 ( BBBB ASP 69 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 69 C ) BBBB ( BBBB ASP 69 C ) 69 ( BBBB ASP 69 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB LEU 70 N ) 648.00 ( BBBB LEU 70 N ) BBBB ( BBBB LEU 70 N ) 70 ( BBBB LEU 70 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 70 C ) BBBB ( BBBB LEU 70 C ) 70 ( BBBB LEU 70 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 71 N ) 657.00 ( BBBB GLU 71 N ) BBBB ( BBBB GLU 71 N ) 71 ( BBBB GLU 71 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 71 C ) BBBB ( BBBB GLU 71 C ) 71 ( BBBB GLU 71 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB PRO 72 N ) 667.00 ( BBBB PRO 72 N ) BBBB ( BBBB PRO 72 N ) 72 ( BBBB PRO 72 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 72 C ) BBBB ( BBBB PRO 72 C ) 72 ( BBBB PRO 72 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB GLY 73 N ) 674.00 ( BBBB GLY 73 N ) BBBB ( BBBB GLY 73 N ) 73 ( BBBB GLY 73 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 73 C ) BBBB ( BBBB GLY 73 C ) 73 ( BBBB GLY 73 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB THR 74 N ) 679.00 ( BBBB THR 74 N ) BBBB ( BBBB THR 74 N ) 74 ( BBBB THR 74 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 74 C ) BBBB ( BBBB THR 74 C ) 74 ( BBBB THR 74 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB MET 75 N ) 688.00 ( BBBB MET 75 N ) BBBB ( BBBB MET 75 N ) 75 ( BBBB MET 75 N ) MET SHOW: sum over selected elements = 1.000000 ( BBBB MET 75 C ) BBBB ( BBBB MET 75 C ) 75 ( BBBB MET 75 C ) MET SHOW: sum over selected elements = 1.000000 ( BBBB ASP 76 N ) 697.00 ( BBBB ASP 76 N ) BBBB ( BBBB ASP 76 N ) 76 ( BBBB ASP 76 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 76 C ) BBBB ( BBBB ASP 76 C ) 76 ( BBBB ASP 76 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB SER 77 N ) 706.00 ( BBBB SER 77 N ) BBBB ( BBBB SER 77 N ) 77 ( BBBB SER 77 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 77 C ) BBBB ( BBBB SER 77 C ) 77 ( BBBB SER 77 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB VAL 78 N ) 714.00 ( BBBB VAL 78 N ) BBBB ( BBBB VAL 78 N ) 78 ( BBBB VAL 78 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 78 C ) BBBB ( BBBB VAL 78 C ) 78 ( BBBB VAL 78 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB ARG 79 N ) 722.00 ( BBBB ARG 79 N ) BBBB ( BBBB ARG 79 N ) 79 ( BBBB ARG 79 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 79 C ) BBBB ( BBBB ARG 79 C ) 79 ( BBBB ARG 79 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB SER 80 N ) 739.00 ( BBBB SER 80 N ) BBBB ( BBBB SER 80 N ) 80 ( BBBB SER 80 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 80 C ) BBBB ( BBBB SER 80 C ) 80 ( BBBB SER 80 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB GLY 81 N ) 747.00 ( BBBB GLY 81 N ) BBBB ( BBBB GLY 81 N ) 81 ( BBBB GLY 81 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 81 C ) BBBB ( BBBB GLY 81 C ) 81 ( BBBB GLY 81 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB PRO 82 N ) 752.00 ( BBBB PRO 82 N ) BBBB ( BBBB PRO 82 N ) 82 ( BBBB PRO 82 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 82 C ) BBBB ( BBBB PRO 82 C ) 82 ( BBBB PRO 82 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PHE 83 N ) 759.00 ( BBBB PHE 83 N ) BBBB ( BBBB PHE 83 N ) 83 ( BBBB PHE 83 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 83 C ) BBBB ( BBBB PHE 83 C ) 83 ( BBBB PHE 83 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB GLY 84 N ) 771.00 ( BBBB GLY 84 N ) BBBB ( BBBB GLY 84 N ) 84 ( BBBB GLY 84 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 84 C ) BBBB ( BBBB GLY 84 C ) 84 ( BBBB GLY 84 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLN 85 N ) 776.00 ( BBBB GLN 85 N ) BBBB ( BBBB GLN 85 N ) 85 ( BBBB GLN 85 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 85 C ) BBBB ( BBBB GLN 85 C ) 85 ( BBBB GLN 85 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB ILE 86 N ) 788.00 ( BBBB ILE 86 N ) BBBB ( BBBB ILE 86 N ) 86 ( BBBB ILE 86 N ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 86 C ) BBBB ( BBBB ILE 86 C ) 86 ( BBBB ILE 86 C ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 87 N ) 797.00 ( BBBB PHE 87 N ) BBBB ( BBBB PHE 87 N ) 87 ( BBBB PHE 87 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 87 C ) BBBB ( BBBB PHE 87 C ) 87 ( BBBB PHE 87 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB ARG 88 N ) 809.00 ( BBBB ARG 88 N ) BBBB ( BBBB ARG 88 N ) 88 ( BBBB ARG 88 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 88 C ) BBBB ( BBBB ARG 88 C ) 88 ( BBBB ARG 88 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB PRO 89 N ) 826.00 ( BBBB PRO 89 N ) BBBB ( BBBB PRO 89 N ) 89 ( BBBB PRO 89 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 89 C ) BBBB ( BBBB PRO 89 C ) 89 ( BBBB PRO 89 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB ASP 90 N ) 833.00 ( BBBB ASP 90 N ) BBBB ( BBBB ASP 90 N ) 90 ( BBBB ASP 90 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 90 C ) BBBB ( BBBB ASP 90 C ) 90 ( BBBB ASP 90 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASN 91 N ) 842.00 ( BBBB ASN 91 N ) BBBB ( BBBB ASN 91 N ) 91 ( BBBB ASN 91 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 91 C ) BBBB ( BBBB ASN 91 C ) 91 ( BBBB ASN 91 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB PHE 92 N ) 853.00 ( BBBB PHE 92 N ) BBBB ( BBBB PHE 92 N ) 92 ( BBBB PHE 92 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 92 C ) BBBB ( BBBB PHE 92 C ) 92 ( BBBB PHE 92 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB VAL 93 N ) 865.00 ( BBBB VAL 93 N ) BBBB ( BBBB VAL 93 N ) 93 ( BBBB VAL 93 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 93 C ) BBBB ( BBBB VAL 93 C ) 93 ( BBBB VAL 93 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB PHE 94 N ) 873.00 ( BBBB PHE 94 N ) BBBB ( BBBB PHE 94 N ) 94 ( BBBB PHE 94 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 94 C ) BBBB ( BBBB PHE 94 C ) 94 ( BBBB PHE 94 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB GLY 95 N ) 885.00 ( BBBB GLY 95 N ) BBBB ( BBBB GLY 95 N ) 95 ( BBBB GLY 95 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 95 C ) BBBB ( BBBB GLY 95 C ) 95 ( BBBB GLY 95 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLN 96 N ) 890.00 ( BBBB GLN 96 N ) BBBB ( BBBB GLN 96 N ) 96 ( BBBB GLN 96 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 96 C ) BBBB ( BBBB GLN 96 C ) 96 ( BBBB GLN 96 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB SER 97 N ) 902.00 ( BBBB SER 97 N ) BBBB ( BBBB SER 97 N ) 97 ( BBBB SER 97 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 97 C ) BBBB ( BBBB SER 97 C ) 97 ( BBBB SER 97 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB GLY 98 N ) 910.00 ( BBBB GLY 98 N ) BBBB ( BBBB GLY 98 N ) 98 ( BBBB GLY 98 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 98 C ) BBBB ( BBBB GLY 98 C ) 98 ( BBBB GLY 98 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB ALA 99 N ) 915.00 ( BBBB ALA 99 N ) BBBB ( BBBB ALA 99 N ) 99 ( BBBB ALA 99 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 99 C ) BBBB ( BBBB ALA 99 C ) 99 ( BBBB ALA 99 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB GLY 100 N ) 921.00 ( BBBB GLY 100 N ) BBBB ( BBBB GLY 100 N ) 100 ( BBBB GLY 100 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 100 C ) BBBB ( BBBB GLY 100 C ) 100 ( BBBB GLY 100 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB ASN 101 N ) 926.00 ( BBBB ASN 101 N ) BBBB ( BBBB ASN 101 N ) 101 ( BBBB ASN 101 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 101 C ) BBBB ( BBBB ASN 101 C ) 101 ( BBBB ASN 101 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 102 N ) 937.00 ( BBBB ASN 102 N ) BBBB ( BBBB ASN 102 N ) 102 ( BBBB ASN 102 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 102 C ) BBBB ( BBBB ASN 102 C ) 102 ( BBBB ASN 102 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB TRP 103 N ) 948.00 ( BBBB TRP 103 N ) BBBB ( BBBB TRP 103 N ) 103 ( BBBB TRP 103 N ) TRP SHOW: sum over selected elements = 1.000000 ( BBBB TRP 103 C ) BBBB ( BBBB TRP 103 C ) 103 ( BBBB TRP 103 C ) TRP SHOW: sum over selected elements = 1.000000 ( BBBB ALA 104 N ) 964.00 ( BBBB ALA 104 N ) BBBB ( BBBB ALA 104 N ) 104 ( BBBB ALA 104 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 104 C ) BBBB ( BBBB ALA 104 C ) 104 ( BBBB ALA 104 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB LYS 105 N ) 970.00 ( BBBB LYS 105 N ) BBBB ( BBBB LYS 105 N ) 105 ( BBBB LYS 105 N ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB LYS 105 C ) BBBB ( BBBB LYS 105 C ) 105 ( BBBB LYS 105 C ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB GLY 106 N ) 983.00 ( BBBB GLY 106 N ) BBBB ( BBBB GLY 106 N ) 106 ( BBBB GLY 106 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 106 C ) BBBB ( BBBB GLY 106 C ) 106 ( BBBB GLY 106 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB HIS 107 N ) 988.00 ( BBBB HIS 107 N ) BBBB ( BBBB HIS 107 N ) 107 ( BBBB HIS 107 N ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB HIS 107 C ) BBBB ( BBBB HIS 107 C ) 107 ( BBBB HIS 107 C ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB TYR 108 N ) 1001.0 ( BBBB TYR 108 N ) BBBB ( BBBB TYR 108 N ) 108 ( BBBB TYR 108 N ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 108 C ) BBBB ( BBBB TYR 108 C ) 108 ( BBBB TYR 108 C ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB THR 109 N ) 1015.0 ( BBBB THR 109 N ) BBBB ( BBBB THR 109 N ) 109 ( BBBB THR 109 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 109 C ) BBBB ( BBBB THR 109 C ) 109 ( BBBB THR 109 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB GLU 110 N ) 1024.0 ( BBBB GLU 110 N ) BBBB ( BBBB GLU 110 N ) 110 ( BBBB GLU 110 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 110 C ) BBBB ( BBBB GLU 110 C ) 110 ( BBBB GLU 110 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLY 111 N ) 1034.0 ( BBBB GLY 111 N ) BBBB ( BBBB GLY 111 N ) 111 ( BBBB GLY 111 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 111 C ) BBBB ( BBBB GLY 111 C ) 111 ( BBBB GLY 111 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB ALA 112 N ) 1039.0 ( BBBB ALA 112 N ) BBBB ( BBBB ALA 112 N ) 112 ( BBBB ALA 112 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 112 C ) BBBB ( BBBB ALA 112 C ) 112 ( BBBB ALA 112 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB GLU 113 N ) 1045.0 ( BBBB GLU 113 N ) BBBB ( BBBB GLU 113 N ) 113 ( BBBB GLU 113 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 113 C ) BBBB ( BBBB GLU 113 C ) 113 ( BBBB GLU 113 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 114 N ) 1055.0 ( BBBB LEU 114 N ) BBBB ( BBBB LEU 114 N ) 114 ( BBBB LEU 114 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 114 C ) BBBB ( BBBB LEU 114 C ) 114 ( BBBB LEU 114 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB VAL 115 N ) 1064.0 ( BBBB VAL 115 N ) BBBB ( BBBB VAL 115 N ) 115 ( BBBB VAL 115 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 115 C ) BBBB ( BBBB VAL 115 C ) 115 ( BBBB VAL 115 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB ASP 116 N ) 1072.0 ( BBBB ASP 116 N ) BBBB ( BBBB ASP 116 N ) 116 ( BBBB ASP 116 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 116 C ) BBBB ( BBBB ASP 116 C ) 116 ( BBBB ASP 116 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB SER 117 N ) 1081.0 ( BBBB SER 117 N ) BBBB ( BBBB SER 117 N ) 117 ( BBBB SER 117 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 117 C ) BBBB ( BBBB SER 117 C ) 117 ( BBBB SER 117 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB VAL 118 N ) 1089.0 ( BBBB VAL 118 N ) BBBB ( BBBB VAL 118 N ) 118 ( BBBB VAL 118 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 118 C ) BBBB ( BBBB VAL 118 C ) 118 ( BBBB VAL 118 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB LEU 119 N ) 1097.0 ( BBBB LEU 119 N ) BBBB ( BBBB LEU 119 N ) 119 ( BBBB LEU 119 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 119 C ) BBBB ( BBBB LEU 119 C ) 119 ( BBBB LEU 119 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB ASP 120 N ) 1106.0 ( BBBB ASP 120 N ) BBBB ( BBBB ASP 120 N ) 120 ( BBBB ASP 120 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 120 C ) BBBB ( BBBB ASP 120 C ) 120 ( BBBB ASP 120 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB VAL 121 N ) 1115.0 ( BBBB VAL 121 N ) BBBB ( BBBB VAL 121 N ) 121 ( BBBB VAL 121 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 121 C ) BBBB ( BBBB VAL 121 C ) 121 ( BBBB VAL 121 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 122 N ) 1123.0 ( BBBB VAL 122 N ) BBBB ( BBBB VAL 122 N ) 122 ( BBBB VAL 122 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 122 C ) BBBB ( BBBB VAL 122 C ) 122 ( BBBB VAL 122 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB ARG 123 N ) 1131.0 ( BBBB ARG 123 N ) BBBB ( BBBB ARG 123 N ) 123 ( BBBB ARG 123 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 123 C ) BBBB ( BBBB ARG 123 C ) 123 ( BBBB ARG 123 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB LYS 124 N ) 1148.0 ( BBBB LYS 124 N ) BBBB ( BBBB LYS 124 N ) 124 ( BBBB LYS 124 N ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB LYS 124 C ) BBBB ( BBBB LYS 124 C ) 124 ( BBBB LYS 124 C ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB GLU 125 N ) 1161.0 ( BBBB GLU 125 N ) BBBB ( BBBB GLU 125 N ) 125 ( BBBB GLU 125 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 125 C ) BBBB ( BBBB GLU 125 C ) 125 ( BBBB GLU 125 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB SER 126 N ) 1171.0 ( BBBB SER 126 N ) BBBB ( BBBB SER 126 N ) 126 ( BBBB SER 126 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 126 C ) BBBB ( BBBB SER 126 C ) 126 ( BBBB SER 126 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB GLU 127 N ) 1179.0 ( BBBB GLU 127 N ) BBBB ( BBBB GLU 127 N ) 127 ( BBBB GLU 127 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 127 C ) BBBB ( BBBB GLU 127 C ) 127 ( BBBB GLU 127 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB SER 128 N ) 1189.0 ( BBBB SER 128 N ) BBBB ( BBBB SER 128 N ) 128 ( BBBB SER 128 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 128 C ) BBBB ( BBBB SER 128 C ) 128 ( BBBB SER 128 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB CYS 129 N ) 1197.0 ( BBBB CYS 129 N ) BBBB ( BBBB CYS 129 N ) 129 ( BBBB CYS 129 N ) CYS SHOW: sum over selected elements = 1.000000 ( BBBB CYS 129 C ) BBBB ( BBBB CYS 129 C ) 129 ( BBBB CYS 129 C ) CYS SHOW: sum over selected elements = 1.000000 ( BBBB ASP 130 N ) 1204.0 ( BBBB ASP 130 N ) BBBB ( BBBB ASP 130 N ) 130 ( BBBB ASP 130 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 130 C ) BBBB ( BBBB ASP 130 C ) 130 ( BBBB ASP 130 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB CYS 131 N ) 1213.0 ( BBBB CYS 131 N ) BBBB ( BBBB CYS 131 N ) 131 ( BBBB CYS 131 N ) CYS SHOW: sum over selected elements = 1.000000 ( BBBB CYS 131 C ) BBBB ( BBBB CYS 131 C ) 131 ( BBBB CYS 131 C ) CYS SHOW: sum over selected elements = 1.000000 ( BBBB LEU 132 N ) 1220.0 ( BBBB LEU 132 N ) BBBB ( BBBB LEU 132 N ) 132 ( BBBB LEU 132 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 132 C ) BBBB ( BBBB LEU 132 C ) 132 ( BBBB LEU 132 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB GLN 133 N ) 1229.0 ( BBBB GLN 133 N ) BBBB ( BBBB GLN 133 N ) 133 ( BBBB GLN 133 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 133 C ) BBBB ( BBBB GLN 133 C ) 133 ( BBBB GLN 133 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLY 134 N ) 1241.0 ( BBBB GLY 134 N ) BBBB ( BBBB GLY 134 N ) 134 ( BBBB GLY 134 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 134 C ) BBBB ( BBBB GLY 134 C ) 134 ( BBBB GLY 134 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB PHE 135 N ) 1246.0 ( BBBB PHE 135 N ) BBBB ( BBBB PHE 135 N ) 135 ( BBBB PHE 135 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 135 C ) BBBB ( BBBB PHE 135 C ) 135 ( BBBB PHE 135 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB GLN 136 N ) 1258.0 ( BBBB GLN 136 N ) BBBB ( BBBB GLN 136 N ) 136 ( BBBB GLN 136 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 136 C ) BBBB ( BBBB GLN 136 C ) 136 ( BBBB GLN 136 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB LEU 137 N ) 1270.0 ( BBBB LEU 137 N ) BBBB ( BBBB LEU 137 N ) 137 ( BBBB LEU 137 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 137 C ) BBBB ( BBBB LEU 137 C ) 137 ( BBBB LEU 137 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB THR 138 N ) 1279.0 ( BBBB THR 138 N ) BBBB ( BBBB THR 138 N ) 138 ( BBBB THR 138 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 138 C ) BBBB ( BBBB THR 138 C ) 138 ( BBBB THR 138 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB HIS 139 N ) 1288.0 ( BBBB HIS 139 N ) BBBB ( BBBB HIS 139 N ) 139 ( BBBB HIS 139 N ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB HIS 139 C ) BBBB ( BBBB HIS 139 C ) 139 ( BBBB HIS 139 C ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB SER 140 N ) 1301.0 ( BBBB SER 140 N ) BBBB ( BBBB SER 140 N ) 140 ( BBBB SER 140 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 140 C ) BBBB ( BBBB SER 140 C ) 140 ( BBBB SER 140 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB LEU 141 N ) 1309.0 ( BBBB LEU 141 N ) BBBB ( BBBB LEU 141 N ) 141 ( BBBB LEU 141 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 141 C ) BBBB ( BBBB LEU 141 C ) 141 ( BBBB LEU 141 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB GLY 142 N ) 1318.0 ( BBBB GLY 142 N ) BBBB ( BBBB GLY 142 N ) 142 ( BBBB GLY 142 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 142 C ) BBBB ( BBBB GLY 142 C ) 142 ( BBBB GLY 142 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 143 N ) 1323.0 ( BBBB GLY 143 N ) BBBB ( BBBB GLY 143 N ) 143 ( BBBB GLY 143 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 143 C ) BBBB ( BBBB GLY 143 C ) 143 ( BBBB GLY 143 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 144 N ) 1328.0 ( BBBB GLY 144 N ) BBBB ( BBBB GLY 144 N ) 144 ( BBBB GLY 144 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 144 C ) BBBB ( BBBB GLY 144 C ) 144 ( BBBB GLY 144 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB THR 145 N ) 1333.0 ( BBBB THR 145 N ) BBBB ( BBBB THR 145 N ) 145 ( BBBB THR 145 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 145 C ) BBBB ( BBBB THR 145 C ) 145 ( BBBB THR 145 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB GLY 146 N ) 1342.0 ( BBBB GLY 146 N ) BBBB ( BBBB GLY 146 N ) 146 ( BBBB GLY 146 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 146 C ) BBBB ( BBBB GLY 146 C ) 146 ( BBBB GLY 146 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB SER 147 N ) 1347.0 ( BBBB SER 147 N ) BBBB ( BBBB SER 147 N ) 147 ( BBBB SER 147 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 147 C ) BBBB ( BBBB SER 147 C ) 147 ( BBBB SER 147 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB GLY 148 N ) 1355.0 ( BBBB GLY 148 N ) BBBB ( BBBB GLY 148 N ) 148 ( BBBB GLY 148 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 148 C ) BBBB ( BBBB GLY 148 C ) 148 ( BBBB GLY 148 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB MET 149 N ) 1360.0 ( BBBB MET 149 N ) BBBB ( BBBB MET 149 N ) 149 ( BBBB MET 149 N ) MET SHOW: sum over selected elements = 1.000000 ( BBBB MET 149 C ) BBBB ( BBBB MET 149 C ) 149 ( BBBB MET 149 C ) MET SHOW: sum over selected elements = 1.000000 ( BBBB GLY 150 N ) 1369.0 ( BBBB GLY 150 N ) BBBB ( BBBB GLY 150 N ) 150 ( BBBB GLY 150 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 150 C ) BBBB ( BBBB GLY 150 C ) 150 ( BBBB GLY 150 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB THR 151 N ) 1374.0 ( BBBB THR 151 N ) BBBB ( BBBB THR 151 N ) 151 ( BBBB THR 151 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 151 C ) BBBB ( BBBB THR 151 C ) 151 ( BBBB THR 151 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB LEU 152 N ) 1383.0 ( BBBB LEU 152 N ) BBBB ( BBBB LEU 152 N ) 152 ( BBBB LEU 152 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 152 C ) BBBB ( BBBB LEU 152 C ) 152 ( BBBB LEU 152 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 153 N ) 1392.0 ( BBBB LEU 153 N ) BBBB ( BBBB LEU 153 N ) 153 ( BBBB LEU 153 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 153 C ) BBBB ( BBBB LEU 153 C ) 153 ( BBBB LEU 153 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB ILE 154 N ) 1401.0 ( BBBB ILE 154 N ) BBBB ( BBBB ILE 154 N ) 154 ( BBBB ILE 154 N ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 154 C ) BBBB ( BBBB ILE 154 C ) 154 ( BBBB ILE 154 C ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB SER 155 N ) 1410.0 ( BBBB SER 155 N ) BBBB ( BBBB SER 155 N ) 155 ( BBBB SER 155 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 155 C ) BBBB ( BBBB SER 155 C ) 155 ( BBBB SER 155 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB LYS 156 N ) 1418.0 ( BBBB LYS 156 N ) BBBB ( BBBB LYS 156 N ) 156 ( BBBB LYS 156 N ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB LYS 156 C ) BBBB ( BBBB LYS 156 C ) 156 ( BBBB LYS 156 C ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB ILE 157 N ) 1431.0 ( BBBB ILE 157 N ) BBBB ( BBBB ILE 157 N ) 157 ( BBBB ILE 157 N ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 157 C ) BBBB ( BBBB ILE 157 C ) 157 ( BBBB ILE 157 C ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ARG 158 N ) 1440.0 ( BBBB ARG 158 N ) BBBB ( BBBB ARG 158 N ) 158 ( BBBB ARG 158 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 158 C ) BBBB ( BBBB ARG 158 C ) 158 ( BBBB ARG 158 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB GLU 159 N ) 1457.0 ( BBBB GLU 159 N ) BBBB ( BBBB GLU 159 N ) 159 ( BBBB GLU 159 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 159 C ) BBBB ( BBBB GLU 159 C ) 159 ( BBBB GLU 159 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 160 N ) 1467.0 ( BBBB GLU 160 N ) BBBB ( BBBB GLU 160 N ) 160 ( BBBB GLU 160 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 160 C ) BBBB ( BBBB GLU 160 C ) 160 ( BBBB GLU 160 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB TYR 161 N ) 1477.0 ( BBBB TYR 161 N ) BBBB ( BBBB TYR 161 N ) 161 ( BBBB TYR 161 N ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 161 C ) BBBB ( BBBB TYR 161 C ) 161 ( BBBB TYR 161 C ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB PRO 162 N ) 1491.0 ( BBBB PRO 162 N ) BBBB ( BBBB PRO 162 N ) 162 ( BBBB PRO 162 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 162 C ) BBBB ( BBBB PRO 162 C ) 162 ( BBBB PRO 162 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB ASP 163 N ) 1498.0 ( BBBB ASP 163 N ) BBBB ( BBBB ASP 163 N ) 163 ( BBBB ASP 163 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 163 C ) BBBB ( BBBB ASP 163 C ) 163 ( BBBB ASP 163 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ARG 164 N ) 1507.0 ( BBBB ARG 164 N ) BBBB ( BBBB ARG 164 N ) 164 ( BBBB ARG 164 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 164 C ) BBBB ( BBBB ARG 164 C ) 164 ( BBBB ARG 164 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ILE 165 N ) 1524.0 ( BBBB ILE 165 N ) BBBB ( BBBB ILE 165 N ) 165 ( BBBB ILE 165 N ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 165 C ) BBBB ( BBBB ILE 165 C ) 165 ( BBBB ILE 165 C ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB MET 166 N ) 1533.0 ( BBBB MET 166 N ) BBBB ( BBBB MET 166 N ) 166 ( BBBB MET 166 N ) MET SHOW: sum over selected elements = 1.000000 ( BBBB MET 166 C ) BBBB ( BBBB MET 166 C ) 166 ( BBBB MET 166 C ) MET SHOW: sum over selected elements = 1.000000 ( BBBB ASN 167 N ) 1542.0 ( BBBB ASN 167 N ) BBBB ( BBBB ASN 167 N ) 167 ( BBBB ASN 167 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 167 C ) BBBB ( BBBB ASN 167 C ) 167 ( BBBB ASN 167 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB THR 168 N ) 1553.0 ( BBBB THR 168 N ) BBBB ( BBBB THR 168 N ) 168 ( BBBB THR 168 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 168 C ) BBBB ( BBBB THR 168 C ) 168 ( BBBB THR 168 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB PHE 169 N ) 1562.0 ( BBBB PHE 169 N ) BBBB ( BBBB PHE 169 N ) 169 ( BBBB PHE 169 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 169 C ) BBBB ( BBBB PHE 169 C ) 169 ( BBBB PHE 169 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB SER 170 N ) 1574.0 ( BBBB SER 170 N ) BBBB ( BBBB SER 170 N ) 170 ( BBBB SER 170 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 170 C ) BBBB ( BBBB SER 170 C ) 170 ( BBBB SER 170 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB VAL 171 N ) 1582.0 ( BBBB VAL 171 N ) BBBB ( BBBB VAL 171 N ) 171 ( BBBB VAL 171 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 171 C ) BBBB ( BBBB VAL 171 C ) 171 ( BBBB VAL 171 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 172 N ) 1590.0 ( BBBB VAL 172 N ) BBBB ( BBBB VAL 172 N ) 172 ( BBBB VAL 172 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 172 C ) BBBB ( BBBB VAL 172 C ) 172 ( BBBB VAL 172 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB PRO 173 N ) 1598.0 ( BBBB PRO 173 N ) BBBB ( BBBB PRO 173 N ) 173 ( BBBB PRO 173 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 173 C ) BBBB ( BBBB PRO 173 C ) 173 ( BBBB PRO 173 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB SER 174 N ) 1605.0 ( BBBB SER 174 N ) BBBB ( BBBB SER 174 N ) 174 ( BBBB SER 174 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 174 C ) BBBB ( BBBB SER 174 C ) 174 ( BBBB SER 174 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB PRO 175 N ) 1613.0 ( BBBB PRO 175 N ) BBBB ( BBBB PRO 175 N ) 175 ( BBBB PRO 175 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 175 C ) BBBB ( BBBB PRO 175 C ) 175 ( BBBB PRO 175 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB LYS 176 N ) 1620.0 ( BBBB LYS 176 N ) BBBB ( BBBB LYS 176 N ) 176 ( BBBB LYS 176 N ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB LYS 176 C ) BBBB ( BBBB LYS 176 C ) 176 ( BBBB LYS 176 C ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB VAL 177 N ) 1633.0 ( BBBB VAL 177 N ) BBBB ( BBBB VAL 177 N ) 177 ( BBBB VAL 177 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 177 C ) BBBB ( BBBB VAL 177 C ) 177 ( BBBB VAL 177 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB SER 178 N ) 1641.0 ( BBBB SER 178 N ) BBBB ( BBBB SER 178 N ) 178 ( BBBB SER 178 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 178 C ) BBBB ( BBBB SER 178 C ) 178 ( BBBB SER 178 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB ASP 179 N ) 1649.0 ( BBBB ASP 179 N ) BBBB ( BBBB ASP 179 N ) 179 ( BBBB ASP 179 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 179 C ) BBBB ( BBBB ASP 179 C ) 179 ( BBBB ASP 179 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB THR 180 N ) 1658.0 ( BBBB THR 180 N ) BBBB ( BBBB THR 180 N ) 180 ( BBBB THR 180 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 180 C ) BBBB ( BBBB THR 180 C ) 180 ( BBBB THR 180 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB VAL 181 N ) 1667.0 ( BBBB VAL 181 N ) BBBB ( BBBB VAL 181 N ) 181 ( BBBB VAL 181 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 181 C ) BBBB ( BBBB VAL 181 C ) 181 ( BBBB VAL 181 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 182 N ) 1675.0 ( BBBB VAL 182 N ) BBBB ( BBBB VAL 182 N ) 182 ( BBBB VAL 182 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 182 C ) BBBB ( BBBB VAL 182 C ) 182 ( BBBB VAL 182 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB GLU 183 N ) 1683.0 ( BBBB GLU 183 N ) BBBB ( BBBB GLU 183 N ) 183 ( BBBB GLU 183 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 183 C ) BBBB ( BBBB GLU 183 C ) 183 ( BBBB GLU 183 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB PRO 184 N ) 1693.0 ( BBBB PRO 184 N ) BBBB ( BBBB PRO 184 N ) 184 ( BBBB PRO 184 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 184 C ) BBBB ( BBBB PRO 184 C ) 184 ( BBBB PRO 184 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB TYR 185 N ) 1700.0 ( BBBB TYR 185 N ) BBBB ( BBBB TYR 185 N ) 185 ( BBBB TYR 185 N ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 185 C ) BBBB ( BBBB TYR 185 C ) 185 ( BBBB TYR 185 C ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB ASN 186 N ) 1714.0 ( BBBB ASN 186 N ) BBBB ( BBBB ASN 186 N ) 186 ( BBBB ASN 186 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 186 C ) BBBB ( BBBB ASN 186 C ) 186 ( BBBB ASN 186 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ALA 187 N ) 1725.0 ( BBBB ALA 187 N ) BBBB ( BBBB ALA 187 N ) 187 ( BBBB ALA 187 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 187 C ) BBBB ( BBBB ALA 187 C ) 187 ( BBBB ALA 187 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB THR 188 N ) 1731.0 ( BBBB THR 188 N ) BBBB ( BBBB THR 188 N ) 188 ( BBBB THR 188 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 188 C ) BBBB ( BBBB THR 188 C ) 188 ( BBBB THR 188 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB LEU 189 N ) 1740.0 ( BBBB LEU 189 N ) BBBB ( BBBB LEU 189 N ) 189 ( BBBB LEU 189 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 189 C ) BBBB ( BBBB LEU 189 C ) 189 ( BBBB LEU 189 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB SER 190 N ) 1749.0 ( BBBB SER 190 N ) BBBB ( BBBB SER 190 N ) 190 ( BBBB SER 190 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 190 C ) BBBB ( BBBB SER 190 C ) 190 ( BBBB SER 190 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB VAL 191 N ) 1757.0 ( BBBB VAL 191 N ) BBBB ( BBBB VAL 191 N ) 191 ( BBBB VAL 191 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 191 C ) BBBB ( BBBB VAL 191 C ) 191 ( BBBB VAL 191 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB HIS 192 N ) 1765.0 ( BBBB HIS 192 N ) BBBB ( BBBB HIS 192 N ) 192 ( BBBB HIS 192 N ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB HIS 192 C ) BBBB ( BBBB HIS 192 C ) 192 ( BBBB HIS 192 C ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB GLN 193 N ) 1778.0 ( BBBB GLN 193 N ) BBBB ( BBBB GLN 193 N ) 193 ( BBBB GLN 193 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 193 C ) BBBB ( BBBB GLN 193 C ) 193 ( BBBB GLN 193 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB LEU 194 N ) 1790.0 ( BBBB LEU 194 N ) BBBB ( BBBB LEU 194 N ) 194 ( BBBB LEU 194 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 194 C ) BBBB ( BBBB LEU 194 C ) 194 ( BBBB LEU 194 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB VAL 195 N ) 1799.0 ( BBBB VAL 195 N ) BBBB ( BBBB VAL 195 N ) 195 ( BBBB VAL 195 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 195 C ) BBBB ( BBBB VAL 195 C ) 195 ( BBBB VAL 195 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB GLU 196 N ) 1807.0 ( BBBB GLU 196 N ) BBBB ( BBBB GLU 196 N ) 196 ( BBBB GLU 196 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 196 C ) BBBB ( BBBB GLU 196 C ) 196 ( BBBB GLU 196 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB ASN 197 N ) 1817.0 ( BBBB ASN 197 N ) BBBB ( BBBB ASN 197 N ) 197 ( BBBB ASN 197 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 197 C ) BBBB ( BBBB ASN 197 C ) 197 ( BBBB ASN 197 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB THR 198 N ) 1828.0 ( BBBB THR 198 N ) BBBB ( BBBB THR 198 N ) 198 ( BBBB THR 198 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 198 C ) BBBB ( BBBB THR 198 C ) 198 ( BBBB THR 198 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB ASP 199 N ) 1837.0 ( BBBB ASP 199 N ) BBBB ( BBBB ASP 199 N ) 199 ( BBBB ASP 199 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 199 C ) BBBB ( BBBB ASP 199 C ) 199 ( BBBB ASP 199 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB GLU 200 N ) 1846.0 ( BBBB GLU 200 N ) BBBB ( BBBB GLU 200 N ) 200 ( BBBB GLU 200 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 200 C ) BBBB ( BBBB GLU 200 C ) 200 ( BBBB GLU 200 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB THR 201 N ) 1856.0 ( BBBB THR 201 N ) BBBB ( BBBB THR 201 N ) 201 ( BBBB THR 201 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 201 C ) BBBB ( BBBB THR 201 C ) 201 ( BBBB THR 201 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 202 N ) 1865.0 ( BBBB TYR 202 N ) BBBB ( BBBB TYR 202 N ) 202 ( BBBB TYR 202 N ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 202 C ) BBBB ( BBBB TYR 202 C ) 202 ( BBBB TYR 202 C ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB CYS 203 N ) 1879.0 ( BBBB CYS 203 N ) BBBB ( BBBB CYS 203 N ) 203 ( BBBB CYS 203 N ) CYS SHOW: sum over selected elements = 1.000000 ( BBBB CYS 203 C ) BBBB ( BBBB CYS 203 C ) 203 ( BBBB CYS 203 C ) CYS SHOW: sum over selected elements = 1.000000 ( BBBB ILE 204 N ) 1886.0 ( BBBB ILE 204 N ) BBBB ( BBBB ILE 204 N ) 204 ( BBBB ILE 204 N ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 204 C ) BBBB ( BBBB ILE 204 C ) 204 ( BBBB ILE 204 C ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ASP 205 N ) 1895.0 ( BBBB ASP 205 N ) BBBB ( BBBB ASP 205 N ) 205 ( BBBB ASP 205 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 205 C ) BBBB ( BBBB ASP 205 C ) 205 ( BBBB ASP 205 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASN 206 N ) 1904.0 ( BBBB ASN 206 N ) BBBB ( BBBB ASN 206 N ) 206 ( BBBB ASN 206 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 206 C ) BBBB ( BBBB ASN 206 C ) 206 ( BBBB ASN 206 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB GLU 207 N ) 1915.0 ( BBBB GLU 207 N ) BBBB ( BBBB GLU 207 N ) 207 ( BBBB GLU 207 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 207 C ) BBBB ( BBBB GLU 207 C ) 207 ( BBBB GLU 207 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB ALA 208 N ) 1925.0 ( BBBB ALA 208 N ) BBBB ( BBBB ALA 208 N ) 208 ( BBBB ALA 208 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 208 C ) BBBB ( BBBB ALA 208 C ) 208 ( BBBB ALA 208 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB LEU 209 N ) 1931.0 ( BBBB LEU 209 N ) BBBB ( BBBB LEU 209 N ) 209 ( BBBB LEU 209 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 209 C ) BBBB ( BBBB LEU 209 C ) 209 ( BBBB LEU 209 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB TYR 210 N ) 1940.0 ( BBBB TYR 210 N ) BBBB ( BBBB TYR 210 N ) 210 ( BBBB TYR 210 N ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 210 C ) BBBB ( BBBB TYR 210 C ) 210 ( BBBB TYR 210 C ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB ASP 211 N ) 1954.0 ( BBBB ASP 211 N ) BBBB ( BBBB ASP 211 N ) 211 ( BBBB ASP 211 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 211 C ) BBBB ( BBBB ASP 211 C ) 211 ( BBBB ASP 211 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ILE 212 N ) 1963.0 ( BBBB ILE 212 N ) BBBB ( BBBB ILE 212 N ) 212 ( BBBB ILE 212 N ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 212 C ) BBBB ( BBBB ILE 212 C ) 212 ( BBBB ILE 212 C ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB CYS 213 N ) 1972.0 ( BBBB CYS 213 N ) BBBB ( BBBB CYS 213 N ) 213 ( BBBB CYS 213 N ) CYS SHOW: sum over selected elements = 1.000000 ( BBBB CYS 213 C ) BBBB ( BBBB CYS 213 C ) 213 ( BBBB CYS 213 C ) CYS SHOW: sum over selected elements = 1.000000 ( BBBB PHE 214 N ) 1979.0 ( BBBB PHE 214 N ) BBBB ( BBBB PHE 214 N ) 214 ( BBBB PHE 214 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 214 C ) BBBB ( BBBB PHE 214 C ) 214 ( BBBB PHE 214 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB ARG 215 N ) 1991.0 ( BBBB ARG 215 N ) BBBB ( BBBB ARG 215 N ) 215 ( BBBB ARG 215 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 215 C ) BBBB ( BBBB ARG 215 C ) 215 ( BBBB ARG 215 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB THR 216 N ) 2008.0 ( BBBB THR 216 N ) BBBB ( BBBB THR 216 N ) 216 ( BBBB THR 216 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 216 C ) BBBB ( BBBB THR 216 C ) 216 ( BBBB THR 216 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB LEU 217 N ) 2017.0 ( BBBB LEU 217 N ) BBBB ( BBBB LEU 217 N ) 217 ( BBBB LEU 217 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 217 C ) BBBB ( BBBB LEU 217 C ) 217 ( BBBB LEU 217 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LYS 218 N ) 2026.0 ( BBBB LYS 218 N ) BBBB ( BBBB LYS 218 N ) 218 ( BBBB LYS 218 N ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB LYS 218 C ) BBBB ( BBBB LYS 218 C ) 218 ( BBBB LYS 218 C ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB LEU 219 N ) 2039.0 ( BBBB LEU 219 N ) BBBB ( BBBB LEU 219 N ) 219 ( BBBB LEU 219 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 219 C ) BBBB ( BBBB LEU 219 C ) 219 ( BBBB LEU 219 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB THR 220 N ) 2048.0 ( BBBB THR 220 N ) BBBB ( BBBB THR 220 N ) 220 ( BBBB THR 220 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 220 C ) BBBB ( BBBB THR 220 C ) 220 ( BBBB THR 220 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 221 N ) 2057.0 ( BBBB THR 221 N ) BBBB ( BBBB THR 221 N ) 221 ( BBBB THR 221 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 221 C ) BBBB ( BBBB THR 221 C ) 221 ( BBBB THR 221 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB PRO 222 N ) 2066.0 ( BBBB PRO 222 N ) BBBB ( BBBB PRO 222 N ) 222 ( BBBB PRO 222 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 222 C ) BBBB ( BBBB PRO 222 C ) 222 ( BBBB PRO 222 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB THR 223 N ) 2073.0 ( BBBB THR 223 N ) BBBB ( BBBB THR 223 N ) 223 ( BBBB THR 223 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 223 C ) BBBB ( BBBB THR 223 C ) 223 ( BBBB THR 223 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 224 N ) 2082.0 ( BBBB TYR 224 N ) BBBB ( BBBB TYR 224 N ) 224 ( BBBB TYR 224 N ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 224 C ) BBBB ( BBBB TYR 224 C ) 224 ( BBBB TYR 224 C ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB GLY 225 N ) 2096.0 ( BBBB GLY 225 N ) BBBB ( BBBB GLY 225 N ) 225 ( BBBB GLY 225 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 225 C ) BBBB ( BBBB GLY 225 C ) 225 ( BBBB GLY 225 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB ASP 226 N ) 2101.0 ( BBBB ASP 226 N ) BBBB ( BBBB ASP 226 N ) 226 ( BBBB ASP 226 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 226 C ) BBBB ( BBBB ASP 226 C ) 226 ( BBBB ASP 226 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB LEU 227 N ) 2110.0 ( BBBB LEU 227 N ) BBBB ( BBBB LEU 227 N ) 227 ( BBBB LEU 227 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 227 C ) BBBB ( BBBB LEU 227 C ) 227 ( BBBB LEU 227 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB ASN 228 N ) 2119.0 ( BBBB ASN 228 N ) BBBB ( BBBB ASN 228 N ) 228 ( BBBB ASN 228 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 228 C ) BBBB ( BBBB ASN 228 C ) 228 ( BBBB ASN 228 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB HIS 229 N ) 2130.0 ( BBBB HIS 229 N ) BBBB ( BBBB HIS 229 N ) 229 ( BBBB HIS 229 N ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB HIS 229 C ) BBBB ( BBBB HIS 229 C ) 229 ( BBBB HIS 229 C ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB LEU 230 N ) 2143.0 ( BBBB LEU 230 N ) BBBB ( BBBB LEU 230 N ) 230 ( BBBB LEU 230 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 230 C ) BBBB ( BBBB LEU 230 C ) 230 ( BBBB LEU 230 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB VAL 231 N ) 2152.0 ( BBBB VAL 231 N ) BBBB ( BBBB VAL 231 N ) 231 ( BBBB VAL 231 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 231 C ) BBBB ( BBBB VAL 231 C ) 231 ( BBBB VAL 231 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB SER 232 N ) 2160.0 ( BBBB SER 232 N ) BBBB ( BBBB SER 232 N ) 232 ( BBBB SER 232 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 232 C ) BBBB ( BBBB SER 232 C ) 232 ( BBBB SER 232 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB ALA 233 N ) 2168.0 ( BBBB ALA 233 N ) BBBB ( BBBB ALA 233 N ) 233 ( BBBB ALA 233 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 233 C ) BBBB ( BBBB ALA 233 C ) 233 ( BBBB ALA 233 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB THR 234 N ) 2174.0 ( BBBB THR 234 N ) BBBB ( BBBB THR 234 N ) 234 ( BBBB THR 234 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 234 C ) BBBB ( BBBB THR 234 C ) 234 ( BBBB THR 234 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB MET 235 N ) 2183.0 ( BBBB MET 235 N ) BBBB ( BBBB MET 235 N ) 235 ( BBBB MET 235 N ) MET SHOW: sum over selected elements = 1.000000 ( BBBB MET 235 C ) BBBB ( BBBB MET 235 C ) 235 ( BBBB MET 235 C ) MET SHOW: sum over selected elements = 1.000000 ( BBBB SER 236 N ) 2192.0 ( BBBB SER 236 N ) BBBB ( BBBB SER 236 N ) 236 ( BBBB SER 236 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 236 C ) BBBB ( BBBB SER 236 C ) 236 ( BBBB SER 236 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB GLY 237 N ) 2200.0 ( BBBB GLY 237 N ) BBBB ( BBBB GLY 237 N ) 237 ( BBBB GLY 237 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 237 C ) BBBB ( BBBB GLY 237 C ) 237 ( BBBB GLY 237 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB VAL 238 N ) 2205.0 ( BBBB VAL 238 N ) BBBB ( BBBB VAL 238 N ) 238 ( BBBB VAL 238 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 238 C ) BBBB ( BBBB VAL 238 C ) 238 ( BBBB VAL 238 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB THR 239 N ) 2213.0 ( BBBB THR 239 N ) BBBB ( BBBB THR 239 N ) 239 ( BBBB THR 239 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 239 C ) BBBB ( BBBB THR 239 C ) 239 ( BBBB THR 239 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 240 N ) 2222.0 ( BBBB THR 240 N ) BBBB ( BBBB THR 240 N ) 240 ( BBBB THR 240 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 240 C ) BBBB ( BBBB THR 240 C ) 240 ( BBBB THR 240 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB CYS 241 N ) 2231.0 ( BBBB CYS 241 N ) BBBB ( BBBB CYS 241 N ) 241 ( BBBB CYS 241 N ) CYS SHOW: sum over selected elements = 1.000000 ( BBBB CYS 241 C ) BBBB ( BBBB CYS 241 C ) 241 ( BBBB CYS 241 C ) CYS SHOW: sum over selected elements = 1.000000 ( BBBB LEU 242 N ) 2238.0 ( BBBB LEU 242 N ) BBBB ( BBBB LEU 242 N ) 242 ( BBBB LEU 242 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 242 C ) BBBB ( BBBB LEU 242 C ) 242 ( BBBB LEU 242 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB ARG 243 N ) 2247.0 ( BBBB ARG 243 N ) BBBB ( BBBB ARG 243 N ) 243 ( BBBB ARG 243 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 243 C ) BBBB ( BBBB ARG 243 C ) 243 ( BBBB ARG 243 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB PHE 244 N ) 2264.0 ( BBBB PHE 244 N ) BBBB ( BBBB PHE 244 N ) 244 ( BBBB PHE 244 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 244 C ) BBBB ( BBBB PHE 244 C ) 244 ( BBBB PHE 244 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PRO 245 N ) 2276.0 ( BBBB PRO 245 N ) BBBB ( BBBB PRO 245 N ) 245 ( BBBB PRO 245 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 245 C ) BBBB ( BBBB PRO 245 C ) 245 ( BBBB PRO 245 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB GLY 246 N ) 2283.0 ( BBBB GLY 246 N ) BBBB ( BBBB GLY 246 N ) 246 ( BBBB GLY 246 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 246 C ) BBBB ( BBBB GLY 246 C ) 246 ( BBBB GLY 246 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLN 247 N ) 2288.0 ( BBBB GLN 247 N ) BBBB ( BBBB GLN 247 N ) 247 ( BBBB GLN 247 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 247 C ) BBBB ( BBBB GLN 247 C ) 247 ( BBBB GLN 247 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB LEU 248 N ) 2300.0 ( BBBB LEU 248 N ) BBBB ( BBBB LEU 248 N ) 248 ( BBBB LEU 248 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 248 C ) BBBB ( BBBB LEU 248 C ) 248 ( BBBB LEU 248 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB ASN 249 N ) 2309.0 ( BBBB ASN 249 N ) BBBB ( BBBB ASN 249 N ) 249 ( BBBB ASN 249 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 249 C ) BBBB ( BBBB ASN 249 C ) 249 ( BBBB ASN 249 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ALA 250 N ) 2320.0 ( BBBB ALA 250 N ) BBBB ( BBBB ALA 250 N ) 250 ( BBBB ALA 250 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 250 C ) BBBB ( BBBB ALA 250 C ) 250 ( BBBB ALA 250 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ASP 251 N ) 2326.0 ( BBBB ASP 251 N ) BBBB ( BBBB ASP 251 N ) 251 ( BBBB ASP 251 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 251 C ) BBBB ( BBBB ASP 251 C ) 251 ( BBBB ASP 251 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB LEU 252 N ) 2335.0 ( BBBB LEU 252 N ) BBBB ( BBBB LEU 252 N ) 252 ( BBBB LEU 252 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 252 C ) BBBB ( BBBB LEU 252 C ) 252 ( BBBB LEU 252 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB ARG 253 N ) 2344.0 ( BBBB ARG 253 N ) BBBB ( BBBB ARG 253 N ) 253 ( BBBB ARG 253 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 253 C ) BBBB ( BBBB ARG 253 C ) 253 ( BBBB ARG 253 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB LYS 254 N ) 2361.0 ( BBBB LYS 254 N ) BBBB ( BBBB LYS 254 N ) 254 ( BBBB LYS 254 N ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB LYS 254 C ) BBBB ( BBBB LYS 254 C ) 254 ( BBBB LYS 254 C ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB LEU 255 N ) 2374.0 ( BBBB LEU 255 N ) BBBB ( BBBB LEU 255 N ) 255 ( BBBB LEU 255 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 255 C ) BBBB ( BBBB LEU 255 C ) 255 ( BBBB LEU 255 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB ALA 256 N ) 2383.0 ( BBBB ALA 256 N ) BBBB ( BBBB ALA 256 N ) 256 ( BBBB ALA 256 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 256 C ) BBBB ( BBBB ALA 256 C ) 256 ( BBBB ALA 256 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB VAL 257 N ) 2389.0 ( BBBB VAL 257 N ) BBBB ( BBBB VAL 257 N ) 257 ( BBBB VAL 257 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 257 C ) BBBB ( BBBB VAL 257 C ) 257 ( BBBB VAL 257 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB ASN 258 N ) 2397.0 ( BBBB ASN 258 N ) BBBB ( BBBB ASN 258 N ) 258 ( BBBB ASN 258 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 258 C ) BBBB ( BBBB ASN 258 C ) 258 ( BBBB ASN 258 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB MET 259 N ) 2408.0 ( BBBB MET 259 N ) BBBB ( BBBB MET 259 N ) 259 ( BBBB MET 259 N ) MET SHOW: sum over selected elements = 1.000000 ( BBBB MET 259 C ) BBBB ( BBBB MET 259 C ) 259 ( BBBB MET 259 C ) MET SHOW: sum over selected elements = 1.000000 ( BBBB VAL 260 N ) 2417.0 ( BBBB VAL 260 N ) BBBB ( BBBB VAL 260 N ) 260 ( BBBB VAL 260 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 260 C ) BBBB ( BBBB VAL 260 C ) 260 ( BBBB VAL 260 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB PRO 261 N ) 2425.0 ( BBBB PRO 261 N ) BBBB ( BBBB PRO 261 N ) 261 ( BBBB PRO 261 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 261 C ) BBBB ( BBBB PRO 261 C ) 261 ( BBBB PRO 261 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PHE 262 N ) 2432.0 ( BBBB PHE 262 N ) BBBB ( BBBB PHE 262 N ) 262 ( BBBB PHE 262 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 262 C ) BBBB ( BBBB PHE 262 C ) 262 ( BBBB PHE 262 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PRO 263 N ) 2444.0 ( BBBB PRO 263 N ) BBBB ( BBBB PRO 263 N ) 263 ( BBBB PRO 263 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 263 C ) BBBB ( BBBB PRO 263 C ) 263 ( BBBB PRO 263 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB ARG 264 N ) 2451.0 ( BBBB ARG 264 N ) BBBB ( BBBB ARG 264 N ) 264 ( BBBB ARG 264 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 264 C ) BBBB ( BBBB ARG 264 C ) 264 ( BBBB ARG 264 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB LEU 265 N ) 2468.0 ( BBBB LEU 265 N ) BBBB ( BBBB LEU 265 N ) 265 ( BBBB LEU 265 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 265 C ) BBBB ( BBBB LEU 265 C ) 265 ( BBBB LEU 265 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB HIS 266 N ) 2477.0 ( BBBB HIS 266 N ) BBBB ( BBBB HIS 266 N ) 266 ( BBBB HIS 266 N ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB HIS 266 C ) BBBB ( BBBB HIS 266 C ) 266 ( BBBB HIS 266 C ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB PHE 267 N ) 2490.0 ( BBBB PHE 267 N ) BBBB ( BBBB PHE 267 N ) 267 ( BBBB PHE 267 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 267 C ) BBBB ( BBBB PHE 267 C ) 267 ( BBBB PHE 267 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 268 N ) 2502.0 ( BBBB PHE 268 N ) BBBB ( BBBB PHE 268 N ) 268 ( BBBB PHE 268 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 268 C ) BBBB ( BBBB PHE 268 C ) 268 ( BBBB PHE 268 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB MET 269 N ) 2514.0 ( BBBB MET 269 N ) BBBB ( BBBB MET 269 N ) 269 ( BBBB MET 269 N ) MET SHOW: sum over selected elements = 1.000000 ( BBBB MET 269 C ) BBBB ( BBBB MET 269 C ) 269 ( BBBB MET 269 C ) MET SHOW: sum over selected elements = 1.000000 ( BBBB PRO 270 N ) 2523.0 ( BBBB PRO 270 N ) BBBB ( BBBB PRO 270 N ) 270 ( BBBB PRO 270 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 270 C ) BBBB ( BBBB PRO 270 C ) 270 ( BBBB PRO 270 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB GLY 271 N ) 2530.0 ( BBBB GLY 271 N ) BBBB ( BBBB GLY 271 N ) 271 ( BBBB GLY 271 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 271 C ) BBBB ( BBBB GLY 271 C ) 271 ( BBBB GLY 271 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB PHE 272 N ) 2535.0 ( BBBB PHE 272 N ) BBBB ( BBBB PHE 272 N ) 272 ( BBBB PHE 272 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 272 C ) BBBB ( BBBB PHE 272 C ) 272 ( BBBB PHE 272 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB ALA 273 N ) 2547.0 ( BBBB ALA 273 N ) BBBB ( BBBB ALA 273 N ) 273 ( BBBB ALA 273 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 273 C ) BBBB ( BBBB ALA 273 C ) 273 ( BBBB ALA 273 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB PRO 274 N ) 2553.0 ( BBBB PRO 274 N ) BBBB ( BBBB PRO 274 N ) 274 ( BBBB PRO 274 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 274 C ) BBBB ( BBBB PRO 274 C ) 274 ( BBBB PRO 274 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB LEU 275 N ) 2560.0 ( BBBB LEU 275 N ) BBBB ( BBBB LEU 275 N ) 275 ( BBBB LEU 275 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 275 C ) BBBB ( BBBB LEU 275 C ) 275 ( BBBB LEU 275 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB THR 276 N ) 2569.0 ( BBBB THR 276 N ) BBBB ( BBBB THR 276 N ) 276 ( BBBB THR 276 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 276 C ) BBBB ( BBBB THR 276 C ) 276 ( BBBB THR 276 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB SER 277 N ) 2578.0 ( BBBB SER 277 N ) BBBB ( BBBB SER 277 N ) 277 ( BBBB SER 277 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 277 C ) BBBB ( BBBB SER 277 C ) 277 ( BBBB SER 277 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB ARG 278 N ) 2586.0 ( BBBB ARG 278 N ) BBBB ( BBBB ARG 278 N ) 278 ( BBBB ARG 278 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 278 C ) BBBB ( BBBB ARG 278 C ) 278 ( BBBB ARG 278 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB GLY 279 N ) 2603.0 ( BBBB GLY 279 N ) BBBB ( BBBB GLY 279 N ) 279 ( BBBB GLY 279 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 279 C ) BBBB ( BBBB GLY 279 C ) 279 ( BBBB GLY 279 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB SER 280 N ) 2608.0 ( BBBB SER 280 N ) BBBB ( BBBB SER 280 N ) 280 ( BBBB SER 280 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 280 C ) BBBB ( BBBB SER 280 C ) 280 ( BBBB SER 280 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB GLN 281 N ) 2616.0 ( BBBB GLN 281 N ) BBBB ( BBBB GLN 281 N ) 281 ( BBBB GLN 281 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 281 C ) BBBB ( BBBB GLN 281 C ) 281 ( BBBB GLN 281 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 282 N ) 2628.0 ( BBBB GLN 282 N ) BBBB ( BBBB GLN 282 N ) 282 ( BBBB GLN 282 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 282 C ) BBBB ( BBBB GLN 282 C ) 282 ( BBBB GLN 282 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB TYR 283 N ) 2640.0 ( BBBB TYR 283 N ) BBBB ( BBBB TYR 283 N ) 283 ( BBBB TYR 283 N ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 283 C ) BBBB ( BBBB TYR 283 C ) 283 ( BBBB TYR 283 C ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB ARG 284 N ) 2654.0 ( BBBB ARG 284 N ) BBBB ( BBBB ARG 284 N ) 284 ( BBBB ARG 284 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 284 C ) BBBB ( BBBB ARG 284 C ) 284 ( BBBB ARG 284 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ALA 285 N ) 2671.0 ( BBBB ALA 285 N ) BBBB ( BBBB ALA 285 N ) 285 ( BBBB ALA 285 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 285 C ) BBBB ( BBBB ALA 285 C ) 285 ( BBBB ALA 285 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB LEU 286 N ) 2677.0 ( BBBB LEU 286 N ) BBBB ( BBBB LEU 286 N ) 286 ( BBBB LEU 286 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 286 C ) BBBB ( BBBB LEU 286 C ) 286 ( BBBB LEU 286 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB THR 287 N ) 2686.0 ( BBBB THR 287 N ) BBBB ( BBBB THR 287 N ) 287 ( BBBB THR 287 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 287 C ) BBBB ( BBBB THR 287 C ) 287 ( BBBB THR 287 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB VAL 288 N ) 2695.0 ( BBBB VAL 288 N ) BBBB ( BBBB VAL 288 N ) 288 ( BBBB VAL 288 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 288 C ) BBBB ( BBBB VAL 288 C ) 288 ( BBBB VAL 288 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB PRO 289 N ) 2703.0 ( BBBB PRO 289 N ) BBBB ( BBBB PRO 289 N ) 289 ( BBBB PRO 289 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 289 C ) BBBB ( BBBB PRO 289 C ) 289 ( BBBB PRO 289 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB GLU 290 N ) 2710.0 ( BBBB GLU 290 N ) BBBB ( BBBB GLU 290 N ) 290 ( BBBB GLU 290 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 290 C ) BBBB ( BBBB GLU 290 C ) 290 ( BBBB GLU 290 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 291 N ) 2720.0 ( BBBB LEU 291 N ) BBBB ( BBBB LEU 291 N ) 291 ( BBBB LEU 291 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 291 C ) BBBB ( BBBB LEU 291 C ) 291 ( BBBB LEU 291 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB THR 292 N ) 2729.0 ( BBBB THR 292 N ) BBBB ( BBBB THR 292 N ) 292 ( BBBB THR 292 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 292 C ) BBBB ( BBBB THR 292 C ) 292 ( BBBB THR 292 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB GLN 293 N ) 2738.0 ( BBBB GLN 293 N ) BBBB ( BBBB GLN 293 N ) 293 ( BBBB GLN 293 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 293 C ) BBBB ( BBBB GLN 293 C ) 293 ( BBBB GLN 293 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 294 N ) 2750.0 ( BBBB GLN 294 N ) BBBB ( BBBB GLN 294 N ) 294 ( BBBB GLN 294 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 294 C ) BBBB ( BBBB GLN 294 C ) 294 ( BBBB GLN 294 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB MET 295 N ) 2762.0 ( BBBB MET 295 N ) BBBB ( BBBB MET 295 N ) 295 ( BBBB MET 295 N ) MET SHOW: sum over selected elements = 1.000000 ( BBBB MET 295 C ) BBBB ( BBBB MET 295 C ) 295 ( BBBB MET 295 C ) MET SHOW: sum over selected elements = 1.000000 ( BBBB PHE 296 N ) 2771.0 ( BBBB PHE 296 N ) BBBB ( BBBB PHE 296 N ) 296 ( BBBB PHE 296 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 296 C ) BBBB ( BBBB PHE 296 C ) 296 ( BBBB PHE 296 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB ASP 297 N ) 2783.0 ( BBBB ASP 297 N ) BBBB ( BBBB ASP 297 N ) 297 ( BBBB ASP 297 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 297 C ) BBBB ( BBBB ASP 297 C ) 297 ( BBBB ASP 297 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ALA 298 N ) 2792.0 ( BBBB ALA 298 N ) BBBB ( BBBB ALA 298 N ) 298 ( BBBB ALA 298 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 298 C ) BBBB ( BBBB ALA 298 C ) 298 ( BBBB ALA 298 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB LYS 299 N ) 2798.0 ( BBBB LYS 299 N ) BBBB ( BBBB LYS 299 N ) 299 ( BBBB LYS 299 N ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB LYS 299 C ) BBBB ( BBBB LYS 299 C ) 299 ( BBBB LYS 299 C ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB ASN 300 N ) 2811.0 ( BBBB ASN 300 N ) BBBB ( BBBB ASN 300 N ) 300 ( BBBB ASN 300 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 300 C ) BBBB ( BBBB ASN 300 C ) 300 ( BBBB ASN 300 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB MET 301 N ) 2822.0 ( BBBB MET 301 N ) BBBB ( BBBB MET 301 N ) 301 ( BBBB MET 301 N ) MET SHOW: sum over selected elements = 1.000000 ( BBBB MET 301 C ) BBBB ( BBBB MET 301 C ) 301 ( BBBB MET 301 C ) MET SHOW: sum over selected elements = 1.000000 ( BBBB MET 302 N ) 2831.0 ( BBBB MET 302 N ) BBBB ( BBBB MET 302 N ) 302 ( BBBB MET 302 N ) MET SHOW: sum over selected elements = 1.000000 ( BBBB MET 302 C ) BBBB ( BBBB MET 302 C ) 302 ( BBBB MET 302 C ) MET SHOW: sum over selected elements = 1.000000 ( BBBB ALA 303 N ) 2840.0 ( BBBB ALA 303 N ) BBBB ( BBBB ALA 303 N ) 303 ( BBBB ALA 303 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 303 C ) BBBB ( BBBB ALA 303 C ) 303 ( BBBB ALA 303 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 304 N ) 2846.0 ( BBBB ALA 304 N ) BBBB ( BBBB ALA 304 N ) 304 ( BBBB ALA 304 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 304 C ) BBBB ( BBBB ALA 304 C ) 304 ( BBBB ALA 304 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB CYS 305 N ) 2852.0 ( BBBB CYS 305 N ) BBBB ( BBBB CYS 305 N ) 305 ( BBBB CYS 305 N ) CYS SHOW: sum over selected elements = 1.000000 ( BBBB CYS 305 C ) BBBB ( BBBB CYS 305 C ) 305 ( BBBB CYS 305 C ) CYS SHOW: sum over selected elements = 1.000000 ( BBBB ASP 306 N ) 2859.0 ( BBBB ASP 306 N ) BBBB ( BBBB ASP 306 N ) 306 ( BBBB ASP 306 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 306 C ) BBBB ( BBBB ASP 306 C ) 306 ( BBBB ASP 306 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB PRO 307 N ) 2868.0 ( BBBB PRO 307 N ) BBBB ( BBBB PRO 307 N ) 307 ( BBBB PRO 307 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 307 C ) BBBB ( BBBB PRO 307 C ) 307 ( BBBB PRO 307 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB ARG 308 N ) 2875.0 ( BBBB ARG 308 N ) BBBB ( BBBB ARG 308 N ) 308 ( BBBB ARG 308 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 308 C ) BBBB ( BBBB ARG 308 C ) 308 ( BBBB ARG 308 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB HIS 309 N ) 2892.0 ( BBBB HIS 309 N ) BBBB ( BBBB HIS 309 N ) 309 ( BBBB HIS 309 N ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB HIS 309 C ) BBBB ( BBBB HIS 309 C ) 309 ( BBBB HIS 309 C ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB GLY 310 N ) 2905.0 ( BBBB GLY 310 N ) BBBB ( BBBB GLY 310 N ) 310 ( BBBB GLY 310 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 310 C ) BBBB ( BBBB GLY 310 C ) 310 ( BBBB GLY 310 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB ARG 311 N ) 2910.0 ( BBBB ARG 311 N ) BBBB ( BBBB ARG 311 N ) 311 ( BBBB ARG 311 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 311 C ) BBBB ( BBBB ARG 311 C ) 311 ( BBBB ARG 311 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB TYR 312 N ) 2927.0 ( BBBB TYR 312 N ) BBBB ( BBBB TYR 312 N ) 312 ( BBBB TYR 312 N ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 312 C ) BBBB ( BBBB TYR 312 C ) 312 ( BBBB TYR 312 C ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB LEU 313 N ) 2941.0 ( BBBB LEU 313 N ) BBBB ( BBBB LEU 313 N ) 313 ( BBBB LEU 313 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 313 C ) BBBB ( BBBB LEU 313 C ) 313 ( BBBB LEU 313 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB THR 314 N ) 2950.0 ( BBBB THR 314 N ) BBBB ( BBBB THR 314 N ) 314 ( BBBB THR 314 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 314 C ) BBBB ( BBBB THR 314 C ) 314 ( BBBB THR 314 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB VAL 315 N ) 2959.0 ( BBBB VAL 315 N ) BBBB ( BBBB VAL 315 N ) 315 ( BBBB VAL 315 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 315 C ) BBBB ( BBBB VAL 315 C ) 315 ( BBBB VAL 315 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB ALA 316 N ) 2967.0 ( BBBB ALA 316 N ) BBBB ( BBBB ALA 316 N ) 316 ( BBBB ALA 316 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 316 C ) BBBB ( BBBB ALA 316 C ) 316 ( BBBB ALA 316 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 317 N ) 2973.0 ( BBBB ALA 317 N ) BBBB ( BBBB ALA 317 N ) 317 ( BBBB ALA 317 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 317 C ) BBBB ( BBBB ALA 317 C ) 317 ( BBBB ALA 317 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB VAL 318 N ) 2979.0 ( BBBB VAL 318 N ) BBBB ( BBBB VAL 318 N ) 318 ( BBBB VAL 318 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 318 C ) BBBB ( BBBB VAL 318 C ) 318 ( BBBB VAL 318 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB PHE 319 N ) 2987.0 ( BBBB PHE 319 N ) BBBB ( BBBB PHE 319 N ) 319 ( BBBB PHE 319 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 319 C ) BBBB ( BBBB PHE 319 C ) 319 ( BBBB PHE 319 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB ARG 320 N ) 2999.0 ( BBBB ARG 320 N ) BBBB ( BBBB ARG 320 N ) 320 ( BBBB ARG 320 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 320 C ) BBBB ( BBBB ARG 320 C ) 320 ( BBBB ARG 320 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB GLY 321 N ) 3016.0 ( BBBB GLY 321 N ) BBBB ( BBBB GLY 321 N ) 321 ( BBBB GLY 321 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 321 C ) BBBB ( BBBB GLY 321 C ) 321 ( BBBB GLY 321 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB ARG 322 N ) 3021.0 ( BBBB ARG 322 N ) BBBB ( BBBB ARG 322 N ) 322 ( BBBB ARG 322 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 322 C ) BBBB ( BBBB ARG 322 C ) 322 ( BBBB ARG 322 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB MET 323 N ) 3038.0 ( BBBB MET 323 N ) BBBB ( BBBB MET 323 N ) 323 ( BBBB MET 323 N ) MET SHOW: sum over selected elements = 1.000000 ( BBBB MET 323 C ) BBBB ( BBBB MET 323 C ) 323 ( BBBB MET 323 C ) MET SHOW: sum over selected elements = 1.000000 ( BBBB SER 324 N ) 3047.0 ( BBBB SER 324 N ) BBBB ( BBBB SER 324 N ) 324 ( BBBB SER 324 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 324 C ) BBBB ( BBBB SER 324 C ) 324 ( BBBB SER 324 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB MET 325 N ) 3055.0 ( BBBB MET 325 N ) BBBB ( BBBB MET 325 N ) 325 ( BBBB MET 325 N ) MET SHOW: sum over selected elements = 1.000000 ( BBBB MET 325 C ) BBBB ( BBBB MET 325 C ) 325 ( BBBB MET 325 C ) MET SHOW: sum over selected elements = 1.000000 ( BBBB LYS 326 N ) 3064.0 ( BBBB LYS 326 N ) BBBB ( BBBB LYS 326 N ) 326 ( BBBB LYS 326 N ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB LYS 326 C ) BBBB ( BBBB LYS 326 C ) 326 ( BBBB LYS 326 C ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB GLU 327 N ) 3077.0 ( BBBB GLU 327 N ) BBBB ( BBBB GLU 327 N ) 327 ( BBBB GLU 327 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 327 C ) BBBB ( BBBB GLU 327 C ) 327 ( BBBB GLU 327 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB VAL 328 N ) 3087.0 ( BBBB VAL 328 N ) BBBB ( BBBB VAL 328 N ) 328 ( BBBB VAL 328 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 328 C ) BBBB ( BBBB VAL 328 C ) 328 ( BBBB VAL 328 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB ASP 329 N ) 3095.0 ( BBBB ASP 329 N ) BBBB ( BBBB ASP 329 N ) 329 ( BBBB ASP 329 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 329 C ) BBBB ( BBBB ASP 329 C ) 329 ( BBBB ASP 329 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB GLU 330 N ) 3104.0 ( BBBB GLU 330 N ) BBBB ( BBBB GLU 330 N ) 330 ( BBBB GLU 330 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 330 C ) BBBB ( BBBB GLU 330 C ) 330 ( BBBB GLU 330 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLN 331 N ) 3114.0 ( BBBB GLN 331 N ) BBBB ( BBBB GLN 331 N ) 331 ( BBBB GLN 331 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 331 C ) BBBB ( BBBB GLN 331 C ) 331 ( BBBB GLN 331 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB MET 332 N ) 3126.0 ( BBBB MET 332 N ) BBBB ( BBBB MET 332 N ) 332 ( BBBB MET 332 N ) MET SHOW: sum over selected elements = 1.000000 ( BBBB MET 332 C ) BBBB ( BBBB MET 332 C ) 332 ( BBBB MET 332 C ) MET SHOW: sum over selected elements = 1.000000 ( BBBB LEU 333 N ) 3135.0 ( BBBB LEU 333 N ) BBBB ( BBBB LEU 333 N ) 333 ( BBBB LEU 333 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 333 C ) BBBB ( BBBB LEU 333 C ) 333 ( BBBB LEU 333 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB ASN 334 N ) 3144.0 ( BBBB ASN 334 N ) BBBB ( BBBB ASN 334 N ) 334 ( BBBB ASN 334 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 334 C ) BBBB ( BBBB ASN 334 C ) 334 ( BBBB ASN 334 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB VAL 335 N ) 3155.0 ( BBBB VAL 335 N ) BBBB ( BBBB VAL 335 N ) 335 ( BBBB VAL 335 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 335 C ) BBBB ( BBBB VAL 335 C ) 335 ( BBBB VAL 335 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB GLN 336 N ) 3163.0 ( BBBB GLN 336 N ) BBBB ( BBBB GLN 336 N ) 336 ( BBBB GLN 336 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 336 C ) BBBB ( BBBB GLN 336 C ) 336 ( BBBB GLN 336 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 337 N ) 3175.0 ( BBBB ASN 337 N ) BBBB ( BBBB ASN 337 N ) 337 ( BBBB ASN 337 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 337 C ) BBBB ( BBBB ASN 337 C ) 337 ( BBBB ASN 337 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB LYS 338 N ) 3186.0 ( BBBB LYS 338 N ) BBBB ( BBBB LYS 338 N ) 338 ( BBBB LYS 338 N ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB LYS 338 C ) BBBB ( BBBB LYS 338 C ) 338 ( BBBB LYS 338 C ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB ASN 339 N ) 3199.0 ( BBBB ASN 339 N ) BBBB ( BBBB ASN 339 N ) 339 ( BBBB ASN 339 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 339 C ) BBBB ( BBBB ASN 339 C ) 339 ( BBBB ASN 339 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB SER 340 N ) 3210.0 ( BBBB SER 340 N ) BBBB ( BBBB SER 340 N ) 340 ( BBBB SER 340 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 340 C ) BBBB ( BBBB SER 340 C ) 340 ( BBBB SER 340 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 341 N ) 3218.0 ( BBBB SER 341 N ) BBBB ( BBBB SER 341 N ) 341 ( BBBB SER 341 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 341 C ) BBBB ( BBBB SER 341 C ) 341 ( BBBB SER 341 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB TYR 342 N ) 3226.0 ( BBBB TYR 342 N ) BBBB ( BBBB TYR 342 N ) 342 ( BBBB TYR 342 N ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 342 C ) BBBB ( BBBB TYR 342 C ) 342 ( BBBB TYR 342 C ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB PHE 343 N ) 3240.0 ( BBBB PHE 343 N ) BBBB ( BBBB PHE 343 N ) 343 ( BBBB PHE 343 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 343 C ) BBBB ( BBBB PHE 343 C ) 343 ( BBBB PHE 343 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB VAL 344 N ) 3252.0 ( BBBB VAL 344 N ) BBBB ( BBBB VAL 344 N ) 344 ( BBBB VAL 344 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 344 C ) BBBB ( BBBB VAL 344 C ) 344 ( BBBB VAL 344 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB GLU 345 N ) 3260.0 ( BBBB GLU 345 N ) BBBB ( BBBB GLU 345 N ) 345 ( BBBB GLU 345 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 345 C ) BBBB ( BBBB GLU 345 C ) 345 ( BBBB GLU 345 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB TRP 346 N ) 3270.0 ( BBBB TRP 346 N ) BBBB ( BBBB TRP 346 N ) 346 ( BBBB TRP 346 N ) TRP SHOW: sum over selected elements = 1.000000 ( BBBB TRP 346 C ) BBBB ( BBBB TRP 346 C ) 346 ( BBBB TRP 346 C ) TRP SHOW: sum over selected elements = 1.000000 ( BBBB ILE 347 N ) 3286.0 ( BBBB ILE 347 N ) BBBB ( BBBB ILE 347 N ) 347 ( BBBB ILE 347 N ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 347 C ) BBBB ( BBBB ILE 347 C ) 347 ( BBBB ILE 347 C ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB PRO 348 N ) 3295.0 ( BBBB PRO 348 N ) BBBB ( BBBB PRO 348 N ) 348 ( BBBB PRO 348 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 348 C ) BBBB ( BBBB PRO 348 C ) 348 ( BBBB PRO 348 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB ASN 349 N ) 3302.0 ( BBBB ASN 349 N ) BBBB ( BBBB ASN 349 N ) 349 ( BBBB ASN 349 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 349 C ) BBBB ( BBBB ASN 349 C ) 349 ( BBBB ASN 349 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 350 N ) 3313.0 ( BBBB ASN 350 N ) BBBB ( BBBB ASN 350 N ) 350 ( BBBB ASN 350 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 350 C ) BBBB ( BBBB ASN 350 C ) 350 ( BBBB ASN 350 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB VAL 351 N ) 3324.0 ( BBBB VAL 351 N ) BBBB ( BBBB VAL 351 N ) 351 ( BBBB VAL 351 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 351 C ) BBBB ( BBBB VAL 351 C ) 351 ( BBBB VAL 351 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB LYS 352 N ) 3332.0 ( BBBB LYS 352 N ) BBBB ( BBBB LYS 352 N ) 352 ( BBBB LYS 352 N ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB LYS 352 C ) BBBB ( BBBB LYS 352 C ) 352 ( BBBB LYS 352 C ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB THR 353 N ) 3345.0 ( BBBB THR 353 N ) BBBB ( BBBB THR 353 N ) 353 ( BBBB THR 353 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 353 C ) BBBB ( BBBB THR 353 C ) 353 ( BBBB THR 353 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB ALA 354 N ) 3354.0 ( BBBB ALA 354 N ) BBBB ( BBBB ALA 354 N ) 354 ( BBBB ALA 354 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 354 C ) BBBB ( BBBB ALA 354 C ) 354 ( BBBB ALA 354 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB VAL 355 N ) 3360.0 ( BBBB VAL 355 N ) BBBB ( BBBB VAL 355 N ) 355 ( BBBB VAL 355 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 355 C ) BBBB ( BBBB VAL 355 C ) 355 ( BBBB VAL 355 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB CYS 356 N ) 3368.0 ( BBBB CYS 356 N ) BBBB ( BBBB CYS 356 N ) 356 ( BBBB CYS 356 N ) CYS SHOW: sum over selected elements = 1.000000 ( BBBB CYS 356 C ) BBBB ( BBBB CYS 356 C ) 356 ( BBBB CYS 356 C ) CYS SHOW: sum over selected elements = 1.000000 ( BBBB ASP 357 N ) 3375.0 ( BBBB ASP 357 N ) BBBB ( BBBB ASP 357 N ) 357 ( BBBB ASP 357 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 357 C ) BBBB ( BBBB ASP 357 C ) 357 ( BBBB ASP 357 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ILE 358 N ) 3384.0 ( BBBB ILE 358 N ) BBBB ( BBBB ILE 358 N ) 358 ( BBBB ILE 358 N ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 358 C ) BBBB ( BBBB ILE 358 C ) 358 ( BBBB ILE 358 C ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB PRO 359 N ) 3393.0 ( BBBB PRO 359 N ) BBBB ( BBBB PRO 359 N ) 359 ( BBBB PRO 359 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 359 C ) BBBB ( BBBB PRO 359 C ) 359 ( BBBB PRO 359 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 360 N ) 3400.0 ( BBBB PRO 360 N ) BBBB ( BBBB PRO 360 N ) 360 ( BBBB PRO 360 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 360 C ) BBBB ( BBBB PRO 360 C ) 360 ( BBBB PRO 360 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB ARG 369 N ) 3407.0 ( BBBB ARG 369 N ) BBBB ( BBBB ARG 369 N ) 369 ( BBBB ARG 369 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 369 C ) BBBB ( BBBB ARG 369 C ) 369 ( BBBB ARG 369 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB GLY 370 N ) 3424.0 ( BBBB GLY 370 N ) BBBB ( BBBB GLY 370 N ) 370 ( BBBB GLY 370 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 370 C ) BBBB ( BBBB GLY 370 C ) 370 ( BBBB GLY 370 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB LEU 371 N ) 3429.0 ( BBBB LEU 371 N ) BBBB ( BBBB LEU 371 N ) 371 ( BBBB LEU 371 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 371 C ) BBBB ( BBBB LEU 371 C ) 371 ( BBBB LEU 371 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LYS 372 N ) 3438.0 ( BBBB LYS 372 N ) BBBB ( BBBB LYS 372 N ) 372 ( BBBB LYS 372 N ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB LYS 372 C ) BBBB ( BBBB LYS 372 C ) 372 ( BBBB LYS 372 C ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB MET 373 N ) 3451.0 ( BBBB MET 373 N ) BBBB ( BBBB MET 373 N ) 373 ( BBBB MET 373 N ) MET SHOW: sum over selected elements = 1.000000 ( BBBB MET 373 C ) BBBB ( BBBB MET 373 C ) 373 ( BBBB MET 373 C ) MET SHOW: sum over selected elements = 1.000000 ( BBBB SER 374 N ) 3460.0 ( BBBB SER 374 N ) BBBB ( BBBB SER 374 N ) 374 ( BBBB SER 374 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 374 C ) BBBB ( BBBB SER 374 C ) 374 ( BBBB SER 374 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB ALA 375 N ) 3468.0 ( BBBB ALA 375 N ) BBBB ( BBBB ALA 375 N ) 375 ( BBBB ALA 375 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 375 C ) BBBB ( BBBB ALA 375 C ) 375 ( BBBB ALA 375 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB THR 376 N ) 3474.0 ( BBBB THR 376 N ) BBBB ( BBBB THR 376 N ) 376 ( BBBB THR 376 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 376 C ) BBBB ( BBBB THR 376 C ) 376 ( BBBB THR 376 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB PHE 377 N ) 3483.0 ( BBBB PHE 377 N ) BBBB ( BBBB PHE 377 N ) 377 ( BBBB PHE 377 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 377 C ) BBBB ( BBBB PHE 377 C ) 377 ( BBBB PHE 377 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 378 N ) 3495.0 ( BBBB ILE 378 N ) BBBB ( BBBB ILE 378 N ) 378 ( BBBB ILE 378 N ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 378 C ) BBBB ( BBBB ILE 378 C ) 378 ( BBBB ILE 378 C ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB GLY 379 N ) 3504.0 ( BBBB GLY 379 N ) BBBB ( BBBB GLY 379 N ) 379 ( BBBB GLY 379 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 379 C ) BBBB ( BBBB GLY 379 C ) 379 ( BBBB GLY 379 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB ASN 380 N ) 3509.0 ( BBBB ASN 380 N ) BBBB ( BBBB ASN 380 N ) 380 ( BBBB ASN 380 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 380 C ) BBBB ( BBBB ASN 380 C ) 380 ( BBBB ASN 380 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB SER 381 N ) 3520.0 ( BBBB SER 381 N ) BBBB ( BBBB SER 381 N ) 381 ( BBBB SER 381 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 381 C ) BBBB ( BBBB SER 381 C ) 381 ( BBBB SER 381 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB THR 382 N ) 3528.0 ( BBBB THR 382 N ) BBBB ( BBBB THR 382 N ) 382 ( BBBB THR 382 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 382 C ) BBBB ( BBBB THR 382 C ) 382 ( BBBB THR 382 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB ALA 383 N ) 3537.0 ( BBBB ALA 383 N ) BBBB ( BBBB ALA 383 N ) 383 ( BBBB ALA 383 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 383 C ) BBBB ( BBBB ALA 383 C ) 383 ( BBBB ALA 383 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ILE 384 N ) 3543.0 ( BBBB ILE 384 N ) BBBB ( BBBB ILE 384 N ) 384 ( BBBB ILE 384 N ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 384 C ) BBBB ( BBBB ILE 384 C ) 384 ( BBBB ILE 384 C ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB GLN 385 N ) 3552.0 ( BBBB GLN 385 N ) BBBB ( BBBB GLN 385 N ) 385 ( BBBB GLN 385 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 385 C ) BBBB ( BBBB GLN 385 C ) 385 ( BBBB GLN 385 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLU 386 N ) 3564.0 ( BBBB GLU 386 N ) BBBB ( BBBB GLU 386 N ) 386 ( BBBB GLU 386 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 386 C ) BBBB ( BBBB GLU 386 C ) 386 ( BBBB GLU 386 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 387 N ) 3574.0 ( BBBB LEU 387 N ) BBBB ( BBBB LEU 387 N ) 387 ( BBBB LEU 387 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 387 C ) BBBB ( BBBB LEU 387 C ) 387 ( BBBB LEU 387 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB PHE 388 N ) 3583.0 ( BBBB PHE 388 N ) BBBB ( BBBB PHE 388 N ) 388 ( BBBB PHE 388 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 388 C ) BBBB ( BBBB PHE 388 C ) 388 ( BBBB PHE 388 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB LYS 389 N ) 3595.0 ( BBBB LYS 389 N ) BBBB ( BBBB LYS 389 N ) 389 ( BBBB LYS 389 N ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB LYS 389 C ) BBBB ( BBBB LYS 389 C ) 389 ( BBBB LYS 389 C ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB ARG 390 N ) 3608.0 ( BBBB ARG 390 N ) BBBB ( BBBB ARG 390 N ) 390 ( BBBB ARG 390 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 390 C ) BBBB ( BBBB ARG 390 C ) 390 ( BBBB ARG 390 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ILE 391 N ) 3625.0 ( BBBB ILE 391 N ) BBBB ( BBBB ILE 391 N ) 391 ( BBBB ILE 391 N ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 391 C ) BBBB ( BBBB ILE 391 C ) 391 ( BBBB ILE 391 C ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB SER 392 N ) 3634.0 ( BBBB SER 392 N ) BBBB ( BBBB SER 392 N ) 392 ( BBBB SER 392 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 392 C ) BBBB ( BBBB SER 392 C ) 392 ( BBBB SER 392 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB GLU 393 N ) 3642.0 ( BBBB GLU 393 N ) BBBB ( BBBB GLU 393 N ) 393 ( BBBB GLU 393 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 393 C ) BBBB ( BBBB GLU 393 C ) 393 ( BBBB GLU 393 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLN 394 N ) 3652.0 ( BBBB GLN 394 N ) BBBB ( BBBB GLN 394 N ) 394 ( BBBB GLN 394 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 394 C ) BBBB ( BBBB GLN 394 C ) 394 ( BBBB GLN 394 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB PHE 395 N ) 3664.0 ( BBBB PHE 395 N ) BBBB ( BBBB PHE 395 N ) 395 ( BBBB PHE 395 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 395 C ) BBBB ( BBBB PHE 395 C ) 395 ( BBBB PHE 395 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB THR 396 N ) 3676.0 ( BBBB THR 396 N ) BBBB ( BBBB THR 396 N ) 396 ( BBBB THR 396 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 396 C ) BBBB ( BBBB THR 396 C ) 396 ( BBBB THR 396 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB ALA 397 N ) 3685.0 ( BBBB ALA 397 N ) BBBB ( BBBB ALA 397 N ) 397 ( BBBB ALA 397 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 397 C ) BBBB ( BBBB ALA 397 C ) 397 ( BBBB ALA 397 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB MET 398 N ) 3691.0 ( BBBB MET 398 N ) BBBB ( BBBB MET 398 N ) 398 ( BBBB MET 398 N ) MET SHOW: sum over selected elements = 1.000000 ( BBBB MET 398 C ) BBBB ( BBBB MET 398 C ) 398 ( BBBB MET 398 C ) MET SHOW: sum over selected elements = 1.000000 ( BBBB PHE 399 N ) 3700.0 ( BBBB PHE 399 N ) BBBB ( BBBB PHE 399 N ) 399 ( BBBB PHE 399 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 399 C ) BBBB ( BBBB PHE 399 C ) 399 ( BBBB PHE 399 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB ARG 400 N ) 3712.0 ( BBBB ARG 400 N ) BBBB ( BBBB ARG 400 N ) 400 ( BBBB ARG 400 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 400 C ) BBBB ( BBBB ARG 400 C ) 400 ( BBBB ARG 400 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 401 N ) 3729.0 ( BBBB ARG 401 N ) BBBB ( BBBB ARG 401 N ) 401 ( BBBB ARG 401 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 401 C ) BBBB ( BBBB ARG 401 C ) 401 ( BBBB ARG 401 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB LYS 402 N ) 3746.0 ( BBBB LYS 402 N ) BBBB ( BBBB LYS 402 N ) 402 ( BBBB LYS 402 N ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB LYS 402 C ) BBBB ( BBBB LYS 402 C ) 402 ( BBBB LYS 402 C ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB ALA 403 N ) 3759.0 ( BBBB ALA 403 N ) BBBB ( BBBB ALA 403 N ) 403 ( BBBB ALA 403 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 403 C ) BBBB ( BBBB ALA 403 C ) 403 ( BBBB ALA 403 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB PHE 404 N ) 3765.0 ( BBBB PHE 404 N ) BBBB ( BBBB PHE 404 N ) 404 ( BBBB PHE 404 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 404 C ) BBBB ( BBBB PHE 404 C ) 404 ( BBBB PHE 404 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB LEU 405 N ) 3777.0 ( BBBB LEU 405 N ) BBBB ( BBBB LEU 405 N ) 405 ( BBBB LEU 405 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 405 C ) BBBB ( BBBB LEU 405 C ) 405 ( BBBB LEU 405 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB HIS 406 N ) 3786.0 ( BBBB HIS 406 N ) BBBB ( BBBB HIS 406 N ) 406 ( BBBB HIS 406 N ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB HIS 406 C ) BBBB ( BBBB HIS 406 C ) 406 ( BBBB HIS 406 C ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB TRP 407 N ) 3799.0 ( BBBB TRP 407 N ) BBBB ( BBBB TRP 407 N ) 407 ( BBBB TRP 407 N ) TRP SHOW: sum over selected elements = 1.000000 ( BBBB TRP 407 C ) BBBB ( BBBB TRP 407 C ) 407 ( BBBB TRP 407 C ) TRP SHOW: sum over selected elements = 1.000000 ( BBBB TYR 408 N ) 3815.0 ( BBBB TYR 408 N ) BBBB ( BBBB TYR 408 N ) 408 ( BBBB TYR 408 N ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 408 C ) BBBB ( BBBB TYR 408 C ) 408 ( BBBB TYR 408 C ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB THR 409 N ) 3829.0 ( BBBB THR 409 N ) BBBB ( BBBB THR 409 N ) 409 ( BBBB THR 409 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 409 C ) BBBB ( BBBB THR 409 C ) 409 ( BBBB THR 409 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB GLY 410 N ) 3838.0 ( BBBB GLY 410 N ) BBBB ( BBBB GLY 410 N ) 410 ( BBBB GLY 410 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 410 C ) BBBB ( BBBB GLY 410 C ) 410 ( BBBB GLY 410 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLU 411 N ) 3843.0 ( BBBB GLU 411 N ) BBBB ( BBBB GLU 411 N ) 411 ( BBBB GLU 411 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 411 C ) BBBB ( BBBB GLU 411 C ) 411 ( BBBB GLU 411 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLY 412 N ) 3853.0 ( BBBB GLY 412 N ) BBBB ( BBBB GLY 412 N ) 412 ( BBBB GLY 412 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 412 C ) BBBB ( BBBB GLY 412 C ) 412 ( BBBB GLY 412 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB MET 413 N ) 3858.0 ( BBBB MET 413 N ) BBBB ( BBBB MET 413 N ) 413 ( BBBB MET 413 N ) MET SHOW: sum over selected elements = 1.000000 ( BBBB MET 413 C ) BBBB ( BBBB MET 413 C ) 413 ( BBBB MET 413 C ) MET SHOW: sum over selected elements = 1.000000 ( BBBB ASP 414 N ) 3867.0 ( BBBB ASP 414 N ) BBBB ( BBBB ASP 414 N ) 414 ( BBBB ASP 414 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 414 C ) BBBB ( BBBB ASP 414 C ) 414 ( BBBB ASP 414 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB GLU 415 N ) 3876.0 ( BBBB GLU 415 N ) BBBB ( BBBB GLU 415 N ) 415 ( BBBB GLU 415 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 415 C ) BBBB ( BBBB GLU 415 C ) 415 ( BBBB GLU 415 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB MET 416 N ) 3886.0 ( BBBB MET 416 N ) BBBB ( BBBB MET 416 N ) 416 ( BBBB MET 416 N ) MET SHOW: sum over selected elements = 1.000000 ( BBBB MET 416 C ) BBBB ( BBBB MET 416 C ) 416 ( BBBB MET 416 C ) MET SHOW: sum over selected elements = 1.000000 ( BBBB GLU 417 N ) 3895.0 ( BBBB GLU 417 N ) BBBB ( BBBB GLU 417 N ) 417 ( BBBB GLU 417 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 417 C ) BBBB ( BBBB GLU 417 C ) 417 ( BBBB GLU 417 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB PHE 418 N ) 3905.0 ( BBBB PHE 418 N ) BBBB ( BBBB PHE 418 N ) 418 ( BBBB PHE 418 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 418 C ) BBBB ( BBBB PHE 418 C ) 418 ( BBBB PHE 418 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB THR 419 N ) 3917.0 ( BBBB THR 419 N ) BBBB ( BBBB THR 419 N ) 419 ( BBBB THR 419 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 419 C ) BBBB ( BBBB THR 419 C ) 419 ( BBBB THR 419 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB GLU 420 N ) 3926.0 ( BBBB GLU 420 N ) BBBB ( BBBB GLU 420 N ) 420 ( BBBB GLU 420 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 420 C ) BBBB ( BBBB GLU 420 C ) 420 ( BBBB GLU 420 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB ALA 421 N ) 3936.0 ( BBBB ALA 421 N ) BBBB ( BBBB ALA 421 N ) 421 ( BBBB ALA 421 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 421 C ) BBBB ( BBBB ALA 421 C ) 421 ( BBBB ALA 421 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB GLU 422 N ) 3942.0 ( BBBB GLU 422 N ) BBBB ( BBBB GLU 422 N ) 422 ( BBBB GLU 422 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 422 C ) BBBB ( BBBB GLU 422 C ) 422 ( BBBB GLU 422 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB SER 423 N ) 3952.0 ( BBBB SER 423 N ) BBBB ( BBBB SER 423 N ) 423 ( BBBB SER 423 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 423 C ) BBBB ( BBBB SER 423 C ) 423 ( BBBB SER 423 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB ASN 424 N ) 3960.0 ( BBBB ASN 424 N ) BBBB ( BBBB ASN 424 N ) 424 ( BBBB ASN 424 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 424 C ) BBBB ( BBBB ASN 424 C ) 424 ( BBBB ASN 424 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB MET 425 N ) 3971.0 ( BBBB MET 425 N ) BBBB ( BBBB MET 425 N ) 425 ( BBBB MET 425 N ) MET SHOW: sum over selected elements = 1.000000 ( BBBB MET 425 C ) BBBB ( BBBB MET 425 C ) 425 ( BBBB MET 425 C ) MET SHOW: sum over selected elements = 1.000000 ( BBBB ASN 426 N ) 3980.0 ( BBBB ASN 426 N ) BBBB ( BBBB ASN 426 N ) 426 ( BBBB ASN 426 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 426 C ) BBBB ( BBBB ASN 426 C ) 426 ( BBBB ASN 426 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASP 427 N ) 3991.0 ( BBBB ASP 427 N ) BBBB ( BBBB ASP 427 N ) 427 ( BBBB ASP 427 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 427 C ) BBBB ( BBBB ASP 427 C ) 427 ( BBBB ASP 427 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB LEU 428 N ) 4000.0 ( BBBB LEU 428 N ) BBBB ( BBBB LEU 428 N ) 428 ( BBBB LEU 428 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 428 C ) BBBB ( BBBB LEU 428 C ) 428 ( BBBB LEU 428 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB VAL 429 N ) 4009.0 ( BBBB VAL 429 N ) BBBB ( BBBB VAL 429 N ) 429 ( BBBB VAL 429 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 429 C ) BBBB ( BBBB VAL 429 C ) 429 ( BBBB VAL 429 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB SER 430 N ) 4017.0 ( BBBB SER 430 N ) BBBB ( BBBB SER 430 N ) 430 ( BBBB SER 430 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 430 C ) BBBB ( BBBB SER 430 C ) 430 ( BBBB SER 430 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB GLU 431 N ) 4025.0 ( BBBB GLU 431 N ) BBBB ( BBBB GLU 431 N ) 431 ( BBBB GLU 431 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 431 C ) BBBB ( BBBB GLU 431 C ) 431 ( BBBB GLU 431 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB TYR 432 N ) 4035.0 ( BBBB TYR 432 N ) BBBB ( BBBB TYR 432 N ) 432 ( BBBB TYR 432 N ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 432 C ) BBBB ( BBBB TYR 432 C ) 432 ( BBBB TYR 432 C ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB GLN 433 N ) 4049.0 ( BBBB GLN 433 N ) BBBB ( BBBB GLN 433 N ) 433 ( BBBB GLN 433 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 433 C ) BBBB ( BBBB GLN 433 C ) 433 ( BBBB GLN 433 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 434 N ) 4061.0 ( BBBB GLN 434 N ) BBBB ( BBBB GLN 434 N ) 434 ( BBBB GLN 434 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 434 C ) BBBB ( BBBB GLN 434 C ) 434 ( BBBB GLN 434 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB TYR 435 N ) 4073.0 ( BBBB TYR 435 N ) BBBB ( BBBB TYR 435 N ) 435 ( BBBB TYR 435 N ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 435 C ) BBBB ( BBBB TYR 435 C ) 435 ( BBBB TYR 435 C ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB GLN 436 N ) 4087.0 ( BBBB GLN 436 N ) BBBB ( BBBB GLN 436 N ) 436 ( BBBB GLN 436 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 436 C ) BBBB ( BBBB GLN 436 C ) 436 ( BBBB GLN 436 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB ASP 437 N ) 4099.0 ( BBBB ASP 437 N ) BBBB ( BBBB ASP 437 N ) 437 ( BBBB ASP 437 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 437 C ) BBBB ( BBBB ASP 437 C ) 437 ( BBBB ASP 437 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB CYS 12 SG ) BBBB ( BBBB CYS 12 SG ) 12 ( BBBB CYS 129 SG ) BBBB ( BBBB CYS 129 SG ) 129 ( BBBB CYS 131 SG ) BBBB ( BBBB CYS 131 SG ) 131 ( BBBB CYS 203 SG ) BBBB ( BBBB CYS 203 SG ) 203 ( BBBB CYS 213 SG ) BBBB ( BBBB CYS 213 SG ) 213 ( BBBB CYS 241 SG ) BBBB ( BBBB CYS 241 SG ) 241 ( BBBB CYS 305 SG ) BBBB ( BBBB CYS 305 SG ) 305 ( BBBB CYS 356 SG ) BBBB ( BBBB CYS 356 SG ) 356 ( BBBB CYS 129 SG ) BBBB ( BBBB CYS 129 SG ) 129 ( BBBB CYS 131 SG ) BBBB ( BBBB CYS 131 SG ) 131 ( BBBB CYS 203 SG ) BBBB ( BBBB CYS 203 SG ) 203 ( BBBB CYS 213 SG ) BBBB ( BBBB CYS 213 SG ) 213 ( BBBB CYS 241 SG ) BBBB ( BBBB CYS 241 SG ) 241 ( BBBB CYS 305 SG ) BBBB ( BBBB CYS 305 SG ) 305 ( BBBB CYS 356 SG ) BBBB ( BBBB CYS 356 SG ) 356 ( BBBB CYS 131 SG ) BBBB ( BBBB CYS 131 SG ) 131 ( BBBB CYS 203 SG ) BBBB ( BBBB CYS 203 SG ) 203 ( BBBB CYS 213 SG ) BBBB ( BBBB CYS 213 SG ) 213 ( BBBB CYS 241 SG ) BBBB ( BBBB CYS 241 SG ) 241 ( BBBB CYS 305 SG ) BBBB ( BBBB CYS 305 SG ) 305 ( BBBB CYS 356 SG ) BBBB ( BBBB CYS 356 SG ) 356 ( BBBB CYS 203 SG ) BBBB ( BBBB CYS 203 SG ) 203 ( BBBB CYS 213 SG ) BBBB ( BBBB CYS 213 SG ) 213 ( BBBB CYS 241 SG ) BBBB ( BBBB CYS 241 SG ) 241 ( BBBB CYS 305 SG ) BBBB ( BBBB CYS 305 SG ) 305 ( BBBB CYS 356 SG ) BBBB ( BBBB CYS 356 SG ) 356 ( BBBB CYS 213 SG ) BBBB ( BBBB CYS 213 SG ) 213 ( BBBB CYS 241 SG ) BBBB ( BBBB CYS 241 SG ) 241 ( BBBB CYS 305 SG ) BBBB ( BBBB CYS 305 SG ) 305 ( BBBB CYS 356 SG ) BBBB ( BBBB CYS 356 SG ) 356 ( BBBB CYS 241 SG ) BBBB ( BBBB CYS 241 SG ) 241 ( BBBB CYS 305 SG ) BBBB ( BBBB CYS 305 SG ) 305 ( BBBB CYS 356 SG ) BBBB ( BBBB CYS 356 SG ) 356 ( BBBB CYS 305 SG ) BBBB ( BBBB CYS 305 SG ) 305 ( BBBB CYS 356 SG ) BBBB ( BBBB CYS 356 SG ) 356 ( BBBB CYS 356 SG ) BBBB ( BBBB CYS 356 SG ) 356 CNSsolve> CNSsolve> if (&hydrogen_flag=false) then NEXTCD: condition evaluated as true CNSsolve> delete selection=( hydrogen ) end SELRPN: 748 atoms have been selected out of 4108 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3360(MAXA= 600000) NBOND= 3435(MAXB= 600000) -> NTHETA= 4654(MAXT= 1200000) NGRP= 429(MAXGRP= 600000) -> NPHI= 2139(MAXP= 1200000) NIMPHI= 1458(MAXIMP= 600000) -> NNB= 0(MAXNB= 600000) CNSsolve> end if CNSsolve> CNSsolve> delete selection=( &atom_delete ) end SELRPN: 20 atoms have been selected out of 3360 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3340(MAXA= 600000) NBOND= 3415(MAXB= 600000) -> NTHETA= 4633(MAXT= 1200000) NGRP= 429(MAXGRP= 600000) -> NPHI= 2120(MAXP= 1200000) NIMPHI= 1457(MAXIMP= 600000) -> NNB= 0(MAXNB= 600000) CNSsolve> CNSsolve> identity (store1) (none) SELRPN: 0 atoms have been selected out of 3340 CNSsolve> CNSsolve> identity (store1) (&atom_build) SELRPN: 0 atoms have been selected out of 3340 CNSsolve> if ( &hydrogen_build = "all" ) then NEXTCD: condition evaluated as true CNSsolve> identity (store1) (store1 or hydrogen) SELRPN: 0 atoms have been selected out of 3340 CNSsolve> elseif ( &hydrogen_build = "unknown" ) then CNSsolve> identity (store1) (store1 or (not(known) and hydrogen)) CNSsolve> end if CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 0 atoms have been selected out of 3340 SHOW: zero atoms selected CNSsolve> evaluate ($tobuild=$result) EVALUATE: symbol $TOBUILD set to 0.00000 (real) CNSsolve> CNSsolve> if ( $tobuild > 0 ) then NEXTCD: condition evaluated as false CNSsolve> CNSsolve> fix selection=(not(store1)) end CNSsolve> CNSsolve> show sum(1) (store1) CNSsolve> evaluate ($moving=$result) CNSsolve> CNSsolve> if ( $moving > 0 ) then CNSsolve> for $id in id (tag and byres(store1)) loop avco CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) CNSsolve> evaluate ($ave_x=$result) CNSsolve> show ave(y) (byres(id $id) and known) CNSsolve> evaluate ($ave_y=$result) CNSsolve> show ave(z) (byres(id $id) and known) CNSsolve> evaluate ($ave_z=$result) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) CNSsolve> do (y=$ave_y) (byres(id $id) and store1) CNSsolve> do (z=$ave_z) (byres(id $id) and store1) CNSsolve> CNSsolve> end loop avco CNSsolve> CNSsolve> do (x=x+random(2.0)) (store1) CNSsolve> do (y=y+random(2.0)) (store1) CNSsolve> do (z=z+random(2.0)) (store1) CNSsolve> CNSsolve> {- start parameter for the side chain building -} CNSsolve> parameter CNSsolve> nbonds CNSsolve> rcon=20. nbxmod=-2 repel=0.9 wmin=0.1 tolerance=1. CNSsolve> rexp=2 irexp=2 inhibit=0.25 CNSsolve> end CNSsolve> end CNSsolve> CNSsolve> {- Friction coefficient, in 1/ps. -} CNSsolve> do (fbeta=100) (store1) CNSsolve> CNSsolve> evaluate ($bath=300.0) CNSsolve> evaluate ($nstep=500) CNSsolve> evaluate ($timestep=0.0005) CNSsolve> CNSsolve> do (refy=mass) (store1) CNSsolve> CNSsolve> do (mass=20) (store1) CNSsolve> CNSsolve> igroup interaction CNSsolve> (store1) (store1 or known) CNSsolve> end CNSsolve> CNSsolve> {- turn on initial energy terms -} CNSsolve> flags exclude * include bond angle vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) CNSsolve> do (vy=maxwell($bath)) (store1) CNSsolve> do (vz=maxwell($bath)) (store1) CNSsolve> CNSsolve> flags exclude vdw include impr end CNSsolve> CNSsolve> dynamics cartesian CNSsolve> nstep=50 CNSsolve> timestep=$timestep CNSsolve> tcoupling=true temperature=$bath CNSsolve> nprint=$nstep CNSsolve> cmremove=false CNSsolve> end CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) CNSsolve> do (vy=maxwell($bath)) (store1) CNSsolve> do (vz=maxwell($bath)) (store1) CNSsolve> CNSsolve> dynamics cartesian CNSsolve> nstep=50 CNSsolve> timestep=$timestep CNSsolve> tcoupling=true temperature=$bath CNSsolve> nprint=$nstep CNSsolve> cmremove=false CNSsolve> end CNSsolve> CNSsolve> parameter CNSsolve> nbonds CNSsolve> rcon=2. nbxmod=-3 repel=0.75 CNSsolve> end CNSsolve> end CNSsolve> CNSsolve> minimize powell nstep=100 nprint=25 end CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) CNSsolve> do (vy=maxwell($bath)) (store1) CNSsolve> do (vz=maxwell($bath)) (store1) CNSsolve> CNSsolve> dynamics cartesian CNSsolve> nstep=$nstep CNSsolve> timestep=$timestep CNSsolve> tcoupling=true temperature=$bath CNSsolve> nprint=$nstep CNSsolve> cmremove=false CNSsolve> end CNSsolve> CNSsolve> {- turn on all energy terms -} CNSsolve> flags include dihe ? end CNSsolve> CNSsolve> {- set repel to ~vdw radii -} CNSsolve> parameter CNSsolve> nbonds CNSsolve> repel=0.89 CNSsolve> end CNSsolve> end CNSsolve> CNSsolve> minimize powell nstep=500 nprint=50 end CNSsolve> CNSsolve> flags exclude * include bond angl impr dihe vdw end CNSsolve> CNSsolve> {- return masses to something sensible -} CNSsolve> do (mass=refy) (store1) CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) CNSsolve> do (vy=maxwell($bath)) (store1) CNSsolve> do (vz=maxwell($bath)) (store1) CNSsolve> CNSsolve> dynamics cartesian CNSsolve> nstep=$nstep CNSsolve> timestep=$timestep CNSsolve> tcoupling=true temperature=$bath CNSsolve> nprint=$nstep CNSsolve> cmremove=false CNSsolve> end CNSsolve> CNSsolve> {- some final minimisation -} CNSsolve> minimize powell CNSsolve> nstep=500 CNSsolve> drop=40.0 CNSsolve> nprint=50 CNSsolve> end CNSsolve> CNSsolve> print thres=0.02 bonds CNSsolve> print thres=5. angles CNSsolve> CNSsolve> end if CNSsolve> CNSsolve> fix selection=( none ) end CNSsolve> CNSsolve> end if CNSsolve> CNSsolve> set echo=false end SELRPN: 0 atoms have been selected out of 3340 SHOW: zero atoms selected NEXTCD: condition evaluated as true SELRPN: 0 atoms have been selected out of 3340 CNSsolve> CNSsolve> if (&set_bfactor=true) then NEXTCD: condition evaluated as false CNSsolve> do (b=&bfactor) ( all ) CNSsolve> else CNSsolve> show ave(b) (known and not(store1)) SELRPN: 3340 atoms have been selected out of 3340 SHOW: average of selected elements = 0.000000 CNSsolve> do (b=$result) (store1 and (attr b < 0.01)) SELRPN: 0 atoms have been selected out of 3340 CNSsolve> end if CNSsolve> CNSsolve> if (&set_occupancy=true) then NEXTCD: condition evaluated as false CNSsolve> do (q=&occupancy) ( all ) CNSsolve> end if CNSsolve> CNSsolve> set echo=false end SELRPN: 0 atoms have been selected out of 3340 SHOW: zero atoms selected NEXTCD: condition evaluated as true SELRPN: 0 atoms have been selected out of 3340 CNSsolve> CNSsolve> set remarks=reset end CNSsolve> CNSsolve> buffer message BUFFER> to=remarks BUFFER> dump BUFFER> end CNSsolve> CNSsolve> write structure output=&structure_outfile end ASSFIL: file qf0.mtf opened. CNSsolve> CNSsolve> if ( &pdb_o_format = true ) then NEXTCD: condition evaluated as true CNSsolve> write coordinates format=PDBO output=&coordinate_outfile end ASSFIL: file qf0.pdb opened. CNSsolve> else CNSsolve> write coordinates output=&coordinate_outfile end CNSsolve> end if CNSsolve> CNSsolve> stop ============================================================ Maximum dynamic memory allocation: 2696304 bytes Maximum dynamic memory overhead: 96 bytes Program started at: 19:16:38 on 30-Oct-12 Program stopped at: 19:16:51 on 30-Oct-12 CPU time used: 10.4000 seconds ============================================================ !----------- prepare.inp ============================================================ | | | Crystallography & NMR System (CNS) | | CNSsolve | | | ============================================================ Version: 1.1 Status: General release ============================================================ Written by: A.T.Brunger, P.D.Adams, G.M.Clore, W.L.DeLano, P.Gros, R.W.Grosse-Kunstleve, J.-S.Jiang, J.Kuszewski, M.Nilges, N.S.Pannu, R.J.Read, L.M.Rice, T.Simonson, G.L.Warren. Copyright (c) 1997-2001 Yale University ============================================================ ============================================================ Modified to perform adiabatic mapping See source file corman.f or visit http://www.molmovdb.org for details. ============================================================ Running on machine: linux (Linux,32-bit) Program started by: Program started at: 19:16:52 on 30-Oct-12 ============================================================ FFT3C: Using FFTPACK4.1 CNSsolve>! This is for use with the multichain morpher (multi.pl). CNSsolve> CNSsolve>! Originally generate_easy.inp. I've removed a lot of the comments for CNSsolve>! simplicity, and because I'm adding my own comments. CNSsolve> CNSsolve>define ( DEFINE> DEFINE>! This will get converted by the Perl script. DEFINE>coordinate_infile="pf1.pdb"; DEFINE> DEFINE>! convert chainid to segid if chainid is non-blank DEFINE>convert=false; DEFINE> DEFINE>! separate chains by segid - a new segid starts a new chain DEFINE>separate=true; DEFINE> DEFINE>ile_CD_becomes="CD1"; DEFINE>OT1_becomes="O"; DEFINE>OT2_becomes="OXT"; DEFINE> DEFINE>auto_break=true; DEFINE>break_cutoff=2.5; DEFINE>prot_break_infile="CNS_TOPPAR:protein_break.top"; DEFINE> DEFINE>disulphide_dist=3.0; DEFINE> DEFINE>dna_sele=(none); DEFINE> DEFINE>! should we be adding hydrogens for morphing? DEFINE>hydrogen_flag=false; DEFINE>hydrogen_build="all"; DEFINE> DEFINE>! We could use this to build in sidechains. For now, I'm leaving DEFINE>! it as is, but we may eventually prefer to rebuild mutated DEFINE>! sidechains rather than just leave everything as alanine. DEFINE>atom_build=( none ); DEFINE> DEFINE>! This will remove missing sidechains from the internal topology DEFINE>! definition - very essential. DEFINE>atom_delete=(not known); DEFINE> DEFINE>set_bfactor=false; DEFINE>bfactor=15.0; DEFINE>set_occupancy=false; DEFINE>occupancy=1.0; DEFINE> DEFINE>! These will also get converted by the Perl script. DEFINE>structure_outfile="qf1.mtf"; DEFINE>coordinate_outfile="qf1.pdb"; DEFINE> DEFINE>pdb_o_format=true; DEFINE> DEFINE>! We will probably need to add custom topology and parameter files for DEFINE>! heteroatoms, once this is enabled. DEFINE>prot_topology_infile="CNS_TOPPAR:protein.top"; DEFINE>prot_link_infile="CNS_TOPPAR:protein.link"; DEFINE>prot_parameter_infile="CNS_TOPPAR:protein_rep.param"; DEFINE>nucl_topology_infile="CNS_TOPPAR:dna-rna.top"; DEFINE>nucl_link_infile="CNS_TOPPAR:dna-rna.link"; DEFINE>nucl_parameter_infile="CNS_TOPPAR:dna-rna_rep.param"; DEFINE>water_topology_infile="CNS_TOPPAR:water.top"; DEFINE>water_parameter_infile="CNS_TOPPAR:water_rep.param"; DEFINE>carbo_topology_infile="CNS_TOPPAR:carbohydrate.top"; DEFINE>carbo_parameter_infile="CNS_TOPPAR:carbohydrate.param"; DEFINE>prost_topology_infile=""; DEFINE>prost_parameter_infile=""; DEFINE>ligand_topology_infile=""; DEFINE>ligand_parameter_infile=""; DEFINE>ion_topology_infile="CNS_TOPPAR:ion.top"; DEFINE>ion_parameter_infile="CNS_TOPPAR:ion.param"; DEFINE> DEFINE> DEFINE>{===========================================================================} DEFINE>{ things below this line do not need to be changed } DEFINE>{===========================================================================} DEFINE> DEFINE> ) {- end block parameter definition -} CNSsolve> CNSsolve> checkversion 1.1 Program version= 1.1 File version= 1.1 CNSsolve> CNSsolve> evaluate ($log_level=quiet) Assuming literal string "QUIET" EVALUATE: symbol $LOG_LEVEL set to "QUIET" (string) CNSsolve> CNSsolve> topology RTFRDR> if ( &BLANK%prot_topology_infile = false ) then NEXTCD: condition evaluated as true RTFRDR> @@&prot_topology_infile ASSFIL: file /usr/local/cns/libraries/toppar/protein.top opened. RTFRDR>remarks file toppar/protein.top RTFRDR>remarks protein topology for crystallographic structure determination RTFRDR> RTFRDR>! RTFRDR>! Please cite the following reference when using these parameters: RTFRDR>! Engh, R.A. and Huber, R. (1991). Accurate Bond and RTFRDR>! Angle Parameters for X-ray Protein-Structure Refinement, RTFRDR>! Acta Cryst. A47, 392-400. RTFRDR>! RTFRDR>! RTFRDR> RTFRDR>set echo=false end Program version= 1.1 File version= 1.1 RTFRDR> RTFRDR> end if RTFRDR> if ( &BLANK%nucl_topology_infile = false ) then NEXTCD: condition evaluated as true RTFRDR> @@&nucl_topology_infile ASSFIL: file /usr/local/cns/libraries/toppar/dna-rna.top opened. RTFRDR>remarks file toppar/dna-rna.top RTFRDR>remarks dna/rna topology for crystallographic structure determination RTFRDR> RTFRDR>! removed references to CA, CF, CS, MG, NH3, OS (ATB 12/30/94) RTFRDR>! removed TIP3 water model (ATB 12/30/94) RTFRDR>! mapped NA->NNA, CH3E->CC3E (ATB 12/30/94) RTFRDR> RTFRDR>! RTFRDR>!Please cite the following reference when using these parameters: RTFRDR>!G. Parkinson, J. Vojtechovsky, L. Clowney, A.T. Brunger, H.M. Berman, RTFRDR>! New Parameters for the Refinement of Nucleic Acid Containing Structures, RTFRDR>! Acta Cryst. D, 52, 57-64 (1996). RTFRDR>! RTFRDR>! Oct. 8, 1996 - Modified by Alexey Bochkarev (McMaster University) RTFRDR>! to process properly 5PHO (5'-terminus with phosphate) patch. RTFRDR>! Geometry and charges of -O5'-PO3 group were taken from RTFRDR>! Saenger W. 1984. Principles of Nucleic Acid Structure RTFRDR>! All modifications are placed between: RTFRDR>!***AB*** RTFRDR>!....included fragment RTFRDR>!***AB end*** RTFRDR>! New atomic types were introduced to describe RTFRDR>! -O5'-PO3 group: O5H (O5') O1PH (O1P) O2PH (O2P) RTFRDR>! in addition to existing OH (O5T) RTFRDR> RTFRDR>set echo=false end Program version= 1.1 File version= 1.1 RTFRDR> RTFRDR> end if RTFRDR> if ( &BLANK%water_topology_infile = false ) then NEXTCD: condition evaluated as true RTFRDR> @@&water_topology_infile ASSFIL: file /usr/local/cns/libraries/toppar/water.top opened. RTFRDR>remarks file toppar/water.top RTFRDR>remarks water topology for crystallographic structure determination RTFRDR>remarks based on Jorgensen Tip3p water model RTFRDR> RTFRDR>set echo=false end Program version= 1.1 File version= 1.1 RTFRDR> end if RTFRDR> if ( &BLANK%carbo_topology_infile = false ) then NEXTCD: condition evaluated as true RTFRDR> @@&carbo_topology_infile ASSFIL: file /usr/local/cns/libraries/toppar/carbohydrate.top opened. RTFRDR>REMARKS toppar/carbohydrate.top {pyranose sugar toplogoy for crystallographic RTFRDR>remarks structure determination} RTFRDR>REMARKS FOR USE WITH CARBOHYDRATE.PARAM AND protein_rep.param PROTEIN PARAMETERS RTFRDR>REMARKS ========================================================== RTFRDR>REMARKS Bill Weis 10-July-1988 RTFRDR>REMARKS Also see CARBOHYDRATE.PARAM for parameters. RTFRDR>REMARKS Charges taken from John Brady's glucose topology file for ring, RTFRDR>REMARKS others from protein parameter file. RTFRDR>REMARKS Idealized values for impropers at ring carbons to allow simple RTFRDR>REMARKS construction of various anomers/epimers. RTFRDR>REMARKS Any other hexose or link can be easily constructed by analogy to these. RTFRDR> RTFRDR>REMARKS Additions 6-March-1992 Bill Weis for use with PARAM2.CHO RTFRDR>REMARKS New atom types CCA, CCE, OA for the C1 & O1 positions to account RTFRDR>REMARKS for different bond and angle values due to the anomeric effect. RTFRDR>REMARKS More accurate equilibrium values for bond angle around this oxygen RTFRDR>REMARKS in glycosidic linkages. CCE for equatorial O1, CCA for RTFRDR>REMAKRS axial O1. For free sugar, keep OH1 as O1 atomtype; changed to OA RTFRDR>REMARKS for linkages. RTFRDR>REMARKS References: G.A. Jeffrey (1990) Acta Cryst B46, 89-103; RTFRDR>REMARKS K. Hirotsu & A.Shimada, (1974) Bull. Chem. Soc. Japan, 47, 1872-1879. RTFRDR> RTFRDR>REMARKS Additional CC6 atomtype for exocyclic carbon 5/11/92 RTFRDR> RTFRDR>set echo=false end Program version= 1.1 File version= 1.1 RTFRDR> RTFRDR> end if RTFRDR> if ( &BLANK%prost_topology_infile = false ) then NEXTCD: condition evaluated as false RTFRDR> @@&prost_topology_infile RTFRDR> end if RTFRDR> if ( &BLANK%ligand_topology_infile = false ) then NEXTCD: condition evaluated as false RTFRDR> @@&ligand_topology_infile RTFRDR> end if RTFRDR> if ( &BLANK%ion_topology_infile = false ) then NEXTCD: condition evaluated as true RTFRDR> @@&ion_topology_infile ASSFIL: file /usr/local/cns/libraries/toppar/ion.top opened. RTFRDR>remarks file toppar/ion.top RTFRDR>remarks topology and masses for common ions RTFRDR>remarks Dingle atom ion residues are given the name of the element. RTFRDR>remarks By default the atom will be uncharged (eg. the residue MG will RTFRDR>remarks contain the atom called MG with zero charge). RTFRDR>remarks To use the charged species the charge state is appended to RTFRDR>remarks the atom name (eg to use MG2+ the residue name is MG2, and the RTFRDR>remarks atom name is MG+2 and has charge +2.0). RTFRDR>remarks NOTE: not all ionic species are represented RTFRDR>remarks PDA 02/09/99 RTFRDR> RTFRDR>set echo=false end Program version= 1.1 File version= 1.1 RTFRDR> end if RTFRDR> end CNSsolve> CNSsolve> topology RTFRDR> if ( &BLANK%prot_break_infile = false ) then NEXTCD: condition evaluated as true RTFRDR> @@&prot_break_infile ASSFIL: file /usr/local/cns/libraries/toppar/protein_break.top opened. RTFRDR>remarks file toppar/protein_break.top RTFRDR>remarks patches to remove peptide linkages RTFRDR> RTFRDR>! Paul Adams 28th June 1999 RTFRDR>! Yale University RTFRDR> RTFRDR>set echo=false end Program version= 1.1 File version= 1.1 RTFRDR> RTFRDR> end if RTFRDR> end CNSsolve> CNSsolve> parameter PARRDR> if ( &BLANK%prot_parameter_infile = false ) then NEXTCD: condition evaluated as true PARRDR> @@&prot_parameter_infile ASSFIL: file /usr/local/cns/libraries/toppar/protein_rep.param opened. PARRDR>remarks file toppar/protein_rep.param PARRDR>remarks protein parameters for crystallographic structure determination PARRDR>remarks with "soft" (purely repulsive) van der Waals parameters. PARRDR>remarks PARRDR>remarks file toppar/protein_rep.param PARRDR>remarks Parameter file including bond and angle parameters PARRDR>remarks derived from Cambridge Data Base model structures PARRDR>remarks (R. A. Engh and R. Huber, Acta Cryst. Sect. A., 1991). PARRDR>remarks PARRDR>remarks Nonbonded parameters taken from PROLSQ using REPEL function. PARRDR>remarks Small dihedral angle energy constants set to uniform small value. PARRDR>remarks All other dihedral and improper energy constants set to uniform PARRDR>remarks large values. PARRDR>remarks PARRDR>remarks Warning: these parameters are not suitable for free MD simulations PARRDR>remarks PARRDR> PARRDR>! PARRDR>! References: PARRDR>! Engh, R.A. and Huber, R. (1991). Accurate Bond and PARRDR>! Angle Parameters for X-ray Protein-Structure Refinement, PARRDR>! Acta Cryst. A47, 392-400. PARRDR>! PARRDR>! Hendrickson W.A. and Konnert J.H. in "Computing in PARRDR>! Crystallography" (ed. R. Diamond, S. Ramaseshan PARRDR>! and K. Venkatesan) (Bangalore, Indian Institute of PARRDR>! Science, 1980) 13.01-13.23 PARRDR>! PARRDR> PARRDR>set echo=off message=off end Program version= 1.1 File version= 1.1 PARRDR> end if PARRDR> if ( &BLANK%nucl_parameter_infile = false ) then NEXTCD: condition evaluated as true PARRDR> @@&nucl_parameter_infile ASSFIL: file /usr/local/cns/libraries/toppar/dna-rna_rep.param opened. PARRDR>remarks file toppar/dna-rna_rep.param PARRDR>remarks nucleic acid rna-dna parameter file for crystallographic PARRDR>remarks structure determination using soft (purely repulsive) PARRDR>remarks van der Waals parameters. PARRDR>remarks PARRDR>remarks Warning: these parameters are not suitable for free MD simulations PARRDR>remarks PARRDR> PARRDR>remarks Bases 18.75% Sugar 56.6% Phos 154.8% PARRDR>remarks K= scale*(kT/sigma**2), scales=Base 0.1875, Sugar 0.566, Phos 1.548 PARRDR>remarks Nonbonded parameters taken from PROLSQ using REPEL function PARRDR>remarks Note: use water parameters in protein_rep.param PARRDR> PARRDR>! removed references to CA, CF, CS, MG, NH3, OS (ATB 12/30/94) PARRDR>! removed TIP3 water model (ATB 12/30/94) PARRDR>! mapped NA->NNA, CH3E->CC3E (ATB 12/30/94) PARRDR> PARRDR>! PARRDR>!Please cite the following reference when using these parameters: PARRDR>!G. Parkinson, J. Vojtechovsky, L. Clowney, A.T. Brunger, H.M. Berman, PARRDR>! New Parameters for the Refinement of Nucleic Acid Containing Structures, PARRDR>! Acta Cryst. D, 52, 57-64 (1996). PARRDR>! PARRDR>! Oct. 8, 1996 - Modified by Alexey Bochkarev (McMaster University) PARRDR>! to process properly 5PHO (5'-terminus with phosphate) patch. PARRDR>! Geometry and charges of -O5'-PO3 group were taken from PARRDR>! Saenger W. 1984. Principles of Nucleic Acid Structure PARRDR>! All modifications are placed between: PARRDR>!***AB*** PARRDR>!....included fragment PARRDR>!***AB end*** PARRDR>! New atomic types were introduced (see dna-rna.top) to describe PARRDR>! -O5'-PO3 group: O5H (O5') O1PH (O1P) O2PH (O2P) PARRDR>! in addition to existing OH (O5T) PARRDR> PARRDR>set echo=off message=off end Program version= 1.1 File version= 1.1 PARRDR> end if PARRDR> if ( &BLANK%water_parameter_infile = false ) then NEXTCD: condition evaluated as true PARRDR> @@&water_parameter_infile ASSFIL: file /usr/local/cns/libraries/toppar/water_rep.param opened. PARRDR>remarks file toppar/water.param PARRDR>remarks water parameters for structure determination PARRDR>remarks PARRDR> PARRDR>set echo=false end Program version= 1.1 File version= 1.1 EVALUATE: symbol $VDW_RADIUS_O set to 2.90000 (real) EVALUATE: symbol $VDW_RADIUS_HH set to 1.60000 (real) EVALUATE: symbol $VDW_RADIUS_O set to 2.58361 (real) EVALUATE: symbol $VDW_RADIUS_HH set to 1.42544 (real) EVALUATE: symbol $VDW_RADIUS14_O set to 2.31634 (real) EVALUATE: symbol $VDW_RADIUS14_HH set to 1.15817 (real) EVALUATE: symbol $VDW_EPS set to 0.100000 (real) PARRDR> PARRDR> end if PARRDR> if ( &BLANK%carbo_parameter_infile = false ) then NEXTCD: condition evaluated as true PARRDR> @@&carbo_parameter_infile ASSFIL: file /usr/local/cns/libraries/toppar/carbohydrate.param opened. PARRDR>remarks file toppar/carbohydrate.param PARRDR>REMARKS Parameter file for pyranose sugars for crystallographic PARRDR>remarks structure determination. PARRDR>remarks PARRDR> PARRDR>REMARKS Bill Weis 10-July-1988 PARRDR>REMARKS Additions for atom type combinations not covered in PARAM19X.PRO. PARRDR>REMARKS Needed additions are for ether oxygen and aliphatic carbon in all-atom PARRDR>REMARKS representation used for sugars (type CC). Ditto for type HA. PARRDR>REMARKS Values from J. Brady glucose parameters unless noted. PARRDR>REMARKS These should be sufficient for refinement. PARRDR> PARRDR>REMARKS Additions 6-March-1992 Bill Weis PARRDR>REMARKS New atom types CCA, CCE, OA for the C1 & O1 positions to account PARRDR>REMARKS for different bond and angle values due to the anomeric effect. PARRDR>REMARKS More accurate equilibrium values for bond angle around this oxygen PARRDR>REMARKS in glycosidic linkages. CCE for equatorial O1, CCA for PARRDR>REMAKRS axial O1. For free sugar, keep OH1 as O1 atomtype; changed to OA PARRDR>REMARKS for linkages. PARRDR>REMARKS References: G.A. Jeffrey (1990) Acta Cryst B46, 89-103; PARRDR>REMARKS K. Hirotsu & A.Shimada, (1974) Bull. Chem. Soc. Japan, 47, 1872-1879. PARRDR> PARRDR>REMARKS This set has been modified to be roughly consistent with PARRDR>REMARKS the csd-derived protein parameters of Engh and Huber. PARRDR>REMARKS New atom type CC6 for exocyclic 6 carbon PARRDR>REMARKS Bill Weis 5/11/92 PARRDR> PARRDR>set echo=false end Program version= 1.1 File version= 1.1 PARRDR> PARRDR> end if PARRDR> if ( &BLANK%prost_parameter_infile = false ) then NEXTCD: condition evaluated as false PARRDR> @@&prost_parameter_infile PARRDR> end if PARRDR> if ( &BLANK%ligand_parameter_infile = false ) then NEXTCD: condition evaluated as false PARRDR> @@&ligand_parameter_infile PARRDR> end if PARRDR> if ( &BLANK%ion_parameter_infile = false ) then NEXTCD: condition evaluated as true PARRDR> @@&ion_parameter_infile ASSFIL: file /usr/local/cns/libraries/toppar/ion.param opened. PARRDR>remarks file toppar/ion.param PARRDR>remarks nonbonded parameters for common ions PARRDR>remarks new parameters derived from literature for single atom species PARRDR>remarks PDA 02/09/99 PARRDR> PARRDR>set echo=off end Program version= 1.1 File version= 1.1 PARRDR> end if PARRDR> end CNSsolve> CNSsolve> segment SEGMENT> chain CHAIN> if ( &convert = true ) then NEXTCD: condition evaluated as false CHAIN> convert=true CHAIN> end if CHAIN> if ( &separate = true ) then NEXTCD: condition evaluated as true CHAIN> separate=true CHAIN> end if CHAIN> @@&prot_link_infile ASSFIL: file /usr/local/cns/libraries/toppar/protein.link opened. CHAIN>remarks file toppar/protein.link CHAIN>remarks CHAIN>remarks this is a macro to define standard protein peptide bonds CHAIN>remarks and termini to generate a protein sequence. CHAIN> CHAIN>set echo=false end Program version= 1.1 File version= 1.1 CHAIN> @@&nucl_link_infile ASSFIL: file /usr/local/cns/libraries/toppar/dna-rna.link opened. CHAIN>remarks file toppar/dna-rna.link CHAIN>remarks macro to define standard nucleic acid links and termini CHAIN>remarks this file has both 3' and 5' terminii without phosphate groups CHAIN>remarks CHAIN> CHAIN>set echo=false end Program version= 1.1 File version= 1.1 CHAIN> coordinates @@&coordinate_infile SEGMNT: sequence read from coordinate file ASSFIL: file pf1.pdb opened. COOR>ATOM 4361 N MET B 1 55.060 44.530 54.080 1.00 0.00 BBBB MAPIC: Atom numbers being modified MAPIC: Atom numbers being modified SEGMNT: 427 residues were inserted into segment "BBBB" CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4108(MAXA= 600000) NBOND= 4183(MAXB= 600000) -> NTHETA= 5990(MAXT= 1200000) NGRP= 429(MAXGRP= 600000) -> NPHI= 2391(MAXP= 1200000) NIMPHI= 2042(MAXIMP= 600000) -> NNB= 0(MAXNB= 600000) CNSsolve> CNSsolve> if ( &BLANK%ile_CD_becomes = false ) then NEXTCD: condition evaluated as true CNSsolve> do (name=&ile_CD_becomes) (resname ILE and name CD) SELRPN: 18 atoms have been selected out of 4108 CNSsolve> end if CNSsolve> if ( &BLANK%OT1_becomes = false ) then NEXTCD: condition evaluated as true CNSsolve> do (name=&OT1_becomes) (name OT1) SELRPN: 1 atoms have been selected out of 4108 CNSsolve> end if CNSsolve> if ( &BLANK%OT2_becomes = false ) then NEXTCD: condition evaluated as true CNSsolve> do (name=&OT2_becomes) (name OT2) SELRPN: 1 atoms have been selected out of 4108 CNSsolve> end if CNSsolve> CNSsolve> coordinates COOR> if ( &convert = true ) then NEXTCD: condition evaluated as false COOR> convert=true COOR> end if COOR> @@&coordinate_infile ASSFIL: file pf1.pdb opened. COOR>ATOM 4361 N MET B 1 55.060 44.530 54.080 1.00 0.00 BBBB COOR>ATOM 4362 H1 MET B 1 54.480 45.320 54.260 1.00 0.00 BBBB %READC-ERR: atom BBBB 1 MET H1 not found in molecular structure %READC-ERR: atom BBBB 1 MET H2 not found in molecular structure %READC-ERR: atom BBBB 1 MET H3 not found in molecular structure %READC-ERR: atom BBBB 2 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 2 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 2 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 2 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 4 ILE CD not found in molecular structure %READC-ERR: atom BBBB 7 ILE CD not found in molecular structure %READC-ERR: atom BBBB 8 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 8 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 11 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 11 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 12 CYS HG not found in molecular structure %READC-ERR: atom BBBB 14 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 14 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 15 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 15 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 16 ILE CD not found in molecular structure %READC-ERR: atom BBBB 20 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 20 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 20 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 20 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 20 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 21 TRP HD1 not found in molecular structure %READC-ERR: atom BBBB 21 TRP HE3 not found in molecular structure %READC-ERR: atom BBBB 21 TRP HZ2 not found in molecular structure %READC-ERR: atom BBBB 21 TRP HZ3 not found in molecular structure %READC-ERR: atom BBBB 21 TRP HH2 not found in molecular structure %READC-ERR: atom BBBB 24 ILE CD not found in molecular structure %READC-ERR: atom BBBB 30 ILE CD not found in molecular structure %READC-ERR: atom BBBB 36 TYR HD1 not found in molecular structure %READC-ERR: atom BBBB 36 TYR HD2 not found in molecular structure %READC-ERR: atom BBBB 36 TYR HE1 not found in molecular structure %READC-ERR: atom BBBB 36 TYR HE2 not found in molecular structure %READC-ERR: atom BBBB 43 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 43 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 48 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 48 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 48 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 48 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 49 ILE CD not found in molecular structure %READC-ERR: atom BBBB 50 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 50 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 52 TYR HD1 not found in molecular structure %READC-ERR: atom BBBB 52 TYR HD2 not found in molecular structure %READC-ERR: atom BBBB 52 TYR HE1 not found in molecular structure %READC-ERR: atom BBBB 52 TYR HE2 not found in molecular structure %READC-ERR: atom BBBB 53 TYR HD1 not found in molecular structure %READC-ERR: atom BBBB 53 TYR HD2 not found in molecular structure %READC-ERR: atom BBBB 53 TYR HE1 not found in molecular structure %READC-ERR: atom BBBB 53 TYR HE2 not found in molecular structure %READC-ERR: atom BBBB 54 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 54 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 59 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 59 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 61 TYR HD1 not found in molecular structure %READC-ERR: atom BBBB 61 TYR HD2 not found in molecular structure %READC-ERR: atom BBBB 61 TYR HE1 not found in molecular structure %READC-ERR: atom BBBB 61 TYR HE2 not found in molecular structure %READC-ERR: atom BBBB 64 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 64 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 64 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 64 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 66 ILE CD not found in molecular structure %READC-ERR: atom BBBB 79 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 79 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 79 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 79 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 83 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 83 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 83 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 83 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 83 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 85 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 85 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 86 ILE CD not found in molecular structure %READC-ERR: atom BBBB 87 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 87 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 87 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 87 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 87 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 88 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 88 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 88 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 88 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 91 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 91 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 92 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 92 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 92 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 92 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 92 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 94 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 94 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 94 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 94 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 94 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 96 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 96 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 101 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 101 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 102 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 102 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 103 TRP HD1 not found in molecular structure %READC-ERR: atom BBBB 103 TRP HE3 not found in molecular structure %READC-ERR: atom BBBB 103 TRP HZ2 not found in molecular structure %READC-ERR: atom BBBB 103 TRP HZ3 not found in molecular structure %READC-ERR: atom BBBB 103 TRP HH2 not found in molecular structure %READC-ERR: atom BBBB 108 TYR HD1 not found in molecular structure %READC-ERR: atom BBBB 108 TYR HD2 not found in molecular structure %READC-ERR: atom BBBB 108 TYR HE1 not found in molecular structure %READC-ERR: atom BBBB 108 TYR HE2 not found in molecular structure %READC-ERR: atom BBBB 123 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 123 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 123 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 123 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 129 CYS HG not found in molecular structure %READC-ERR: atom BBBB 131 CYS HG not found in molecular structure %READC-ERR: atom BBBB 133 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 133 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 135 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 135 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 135 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 135 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 135 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 136 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 136 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 154 ILE CD not found in molecular structure %READC-ERR: atom BBBB 157 ILE CD not found in molecular structure %READC-ERR: atom BBBB 158 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 158 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 158 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 158 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 161 TYR HD1 not found in molecular structure %READC-ERR: atom BBBB 161 TYR HD2 not found in molecular structure %READC-ERR: atom BBBB 161 TYR HE1 not found in molecular structure %READC-ERR: atom BBBB 161 TYR HE2 not found in molecular structure %READC-ERR: atom BBBB 164 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 164 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 164 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 164 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 165 ILE CD not found in molecular structure %READC-ERR: atom BBBB 167 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 167 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 169 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 169 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 169 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 169 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 169 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 185 TYR HD1 not found in molecular structure %READC-ERR: atom BBBB 185 TYR HD2 not found in molecular structure %READC-ERR: atom BBBB 185 TYR HE1 not found in molecular structure %READC-ERR: atom BBBB 185 TYR HE2 not found in molecular structure %READC-ERR: atom BBBB 186 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 186 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 193 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 193 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 197 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 197 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 202 TYR HD1 not found in molecular structure %READC-ERR: atom BBBB 202 TYR HD2 not found in molecular structure %READC-ERR: atom BBBB 202 TYR HE1 not found in molecular structure %READC-ERR: atom BBBB 202 TYR HE2 not found in molecular structure %READC-ERR: atom BBBB 203 CYS HG not found in molecular structure %READC-ERR: atom BBBB 204 ILE CD not found in molecular structure %READC-ERR: atom BBBB 206 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 206 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 210 TYR HD1 not found in molecular structure %READC-ERR: atom BBBB 210 TYR HD2 not found in molecular structure %READC-ERR: atom BBBB 210 TYR HE1 not found in molecular structure %READC-ERR: atom BBBB 210 TYR HE2 not found in molecular structure %READC-ERR: atom BBBB 212 ILE CD not found in molecular structure %READC-ERR: atom BBBB 213 CYS HG not found in molecular structure %READC-ERR: atom BBBB 214 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 214 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 214 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 214 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 214 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 215 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 215 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 215 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 215 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 224 TYR HD1 not found in molecular structure %READC-ERR: atom BBBB 224 TYR HD2 not found in molecular structure %READC-ERR: atom BBBB 224 TYR HE1 not found in molecular structure %READC-ERR: atom BBBB 224 TYR HE2 not found in molecular structure %READC-ERR: atom BBBB 228 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 228 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 241 CYS HG not found in molecular structure %READC-ERR: atom BBBB 243 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 243 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 243 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 243 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 244 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 244 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 244 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 244 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 244 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 247 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 247 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 249 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 249 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 253 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 253 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 253 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 253 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 258 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 258 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 262 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 262 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 262 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 262 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 262 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 264 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 264 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 264 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 264 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 267 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 267 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 267 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 267 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 267 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 268 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 268 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 268 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 268 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 268 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 272 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 272 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 272 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 272 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 272 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 278 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 278 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 278 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 278 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 281 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 281 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 282 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 282 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 283 TYR HD1 not found in molecular structure %READC-ERR: atom BBBB 283 TYR HD2 not found in molecular structure %READC-ERR: atom BBBB 283 TYR HE1 not found in molecular structure %READC-ERR: atom BBBB 283 TYR HE2 not found in molecular structure %READC-ERR: atom BBBB 284 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 284 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 284 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 284 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 293 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 293 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 294 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 294 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 296 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 296 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 296 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 296 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 296 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 300 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 300 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 305 CYS HG not found in molecular structure %READC-ERR: atom BBBB 308 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 308 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 308 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 308 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 311 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 311 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 311 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 311 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 312 TYR HD1 not found in molecular structure %READC-ERR: atom BBBB 312 TYR HD2 not found in molecular structure %READC-ERR: atom BBBB 312 TYR HE1 not found in molecular structure %READC-ERR: atom BBBB 312 TYR HE2 not found in molecular structure %READC-ERR: atom BBBB 319 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 319 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 319 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 319 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 319 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 320 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 320 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 320 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 320 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 322 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 322 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 322 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 322 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 331 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 331 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 334 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 334 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 336 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 336 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 337 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 337 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 339 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 339 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 342 TYR HD1 not found in molecular structure %READC-ERR: atom BBBB 342 TYR HD2 not found in molecular structure %READC-ERR: atom BBBB 342 TYR HE1 not found in molecular structure %READC-ERR: atom BBBB 342 TYR HE2 not found in molecular structure %READC-ERR: atom BBBB 343 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 343 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 343 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 343 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 343 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 346 TRP HD1 not found in molecular structure %READC-ERR: atom BBBB 346 TRP HE3 not found in molecular structure %READC-ERR: atom BBBB 346 TRP HZ2 not found in molecular structure %READC-ERR: atom BBBB 346 TRP HZ3 not found in molecular structure %READC-ERR: atom BBBB 346 TRP HH2 not found in molecular structure %READC-ERR: atom BBBB 347 ILE CD not found in molecular structure %READC-ERR: atom BBBB 349 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 349 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 350 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 350 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 356 CYS HG not found in molecular structure %READC-ERR: atom BBBB 358 ILE CD not found in molecular structure %READC-ERR: atom BBBB 369 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 369 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 369 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 369 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 377 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 377 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 377 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 377 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 377 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 378 ILE CD not found in molecular structure %READC-ERR: atom BBBB 380 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 380 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 384 ILE CD not found in molecular structure %READC-ERR: atom BBBB 385 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 385 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 388 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 388 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 388 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 388 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 388 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 390 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 390 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 390 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 390 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 391 ILE CD not found in molecular structure %READC-ERR: atom BBBB 394 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 394 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 395 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 395 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 395 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 395 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 395 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 399 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 399 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 399 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 399 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 399 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 400 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 400 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 400 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 400 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 401 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 401 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 401 ARG 1HH not found in molecular structure %READC-ERR: atom BBBB 401 ARG 2HH not found in molecular structure %READC-ERR: atom BBBB 404 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 404 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 404 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 404 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 404 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 407 TRP HD1 not found in molecular structure %READC-ERR: atom BBBB 407 TRP HE3 not found in molecular structure %READC-ERR: atom BBBB 407 TRP HZ2 not found in molecular structure %READC-ERR: atom BBBB 407 TRP HZ3 not found in molecular structure %READC-ERR: atom BBBB 407 TRP HH2 not found in molecular structure %READC-ERR: atom BBBB 408 TYR HD1 not found in molecular structure %READC-ERR: atom BBBB 408 TYR HD2 not found in molecular structure %READC-ERR: atom BBBB 408 TYR HE1 not found in molecular structure %READC-ERR: atom BBBB 408 TYR HE2 not found in molecular structure %READC-ERR: atom BBBB 418 PHE HD1 not found in molecular structure %READC-ERR: atom BBBB 418 PHE HD2 not found in molecular structure %READC-ERR: atom BBBB 418 PHE HE1 not found in molecular structure %READC-ERR: atom BBBB 418 PHE HE2 not found in molecular structure %READC-ERR: atom BBBB 418 PHE HZ not found in molecular structure %READC-ERR: atom BBBB 424 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 424 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 426 ASN 1HD not found in molecular structure %READC-ERR: atom BBBB 426 ASN 2HD not found in molecular structure %READC-ERR: atom BBBB 432 TYR HD1 not found in molecular structure %READC-ERR: atom BBBB 432 TYR HD2 not found in molecular structure %READC-ERR: atom BBBB 432 TYR HE1 not found in molecular structure %READC-ERR: atom BBBB 432 TYR HE2 not found in molecular structure %READC-ERR: atom BBBB 433 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 433 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 434 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 434 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 435 TYR HD1 not found in molecular structure %READC-ERR: atom BBBB 435 TYR HD2 not found in molecular structure %READC-ERR: atom BBBB 435 TYR HE1 not found in molecular structure %READC-ERR: atom BBBB 435 TYR HE2 not found in molecular structure %READC-ERR: atom BBBB 436 GLN 1HE not found in molecular structure %READC-ERR: atom BBBB 436 GLN 2HE not found in molecular structure %READC-ERR: atom BBBB 437 ASP O1 not found in molecular structure %READC-ERR: atom BBBB 437 ASP O2 not found in molecular structure CNSsolve> CNSsolve> set echo=off end SELRPN: 20 atoms have been selected out of 4108 SHOW: sum over selected elements = 20.000000 NEXTCD: condition evaluated as false CNSsolve> CNSsolve> if ( $log_level = verbose ) then NEXTCD: condition evaluated as false CNSsolve> set message=normal echo=on end CNSsolve> else CNSsolve> set message=off echo=off end ( BBBB MET 1 C ) BBBB ( BBBB MET 1 C ) 1 ( BBBB MET 1 C ) MET SHOW: sum over selected elements = 1.000000 ( BBBB ARG 2 N ) 12.000 ( BBBB ARG 2 N ) BBBB ( BBBB ARG 2 N ) 2 ( BBBB ARG 2 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 2 C ) BBBB ( BBBB ARG 2 C ) 2 ( BBBB ARG 2 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB GLU 3 N ) 29.000 ( BBBB GLU 3 N ) BBBB ( BBBB GLU 3 N ) 3 ( BBBB GLU 3 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 3 C ) BBBB ( BBBB GLU 3 C ) 3 ( BBBB GLU 3 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB ILE 4 N ) 39.000 ( BBBB ILE 4 N ) BBBB ( BBBB ILE 4 N ) 4 ( BBBB ILE 4 N ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 4 C ) BBBB ( BBBB ILE 4 C ) 4 ( BBBB ILE 4 C ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB VAL 5 N ) 48.000 ( BBBB VAL 5 N ) BBBB ( BBBB VAL 5 N ) 5 ( BBBB VAL 5 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 5 C ) BBBB ( BBBB VAL 5 C ) 5 ( BBBB VAL 5 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB HIS 6 N ) 56.000 ( BBBB HIS 6 N ) BBBB ( BBBB HIS 6 N ) 6 ( BBBB HIS 6 N ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB HIS 6 C ) BBBB ( BBBB HIS 6 C ) 6 ( BBBB HIS 6 C ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB ILE 7 N ) 69.000 ( BBBB ILE 7 N ) BBBB ( BBBB ILE 7 N ) 7 ( BBBB ILE 7 N ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 7 C ) BBBB ( BBBB ILE 7 C ) 7 ( BBBB ILE 7 C ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB GLN 8 N ) 78.000 ( BBBB GLN 8 N ) BBBB ( BBBB GLN 8 N ) 8 ( BBBB GLN 8 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 8 C ) BBBB ( BBBB GLN 8 C ) 8 ( BBBB GLN 8 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB ALA 9 N ) 90.000 ( BBBB ALA 9 N ) BBBB ( BBBB ALA 9 N ) 9 ( BBBB ALA 9 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 9 C ) BBBB ( BBBB ALA 9 C ) 9 ( BBBB ALA 9 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB GLY 10 N ) 96.000 ( BBBB GLY 10 N ) BBBB ( BBBB GLY 10 N ) 10 ( BBBB GLY 10 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 10 C ) BBBB ( BBBB GLY 10 C ) 10 ( BBBB GLY 10 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLN 11 N ) 101.00 ( BBBB GLN 11 N ) BBBB ( BBBB GLN 11 N ) 11 ( BBBB GLN 11 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 11 C ) BBBB ( BBBB GLN 11 C ) 11 ( BBBB GLN 11 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB CYS 12 N ) 113.00 ( BBBB CYS 12 N ) BBBB ( BBBB CYS 12 N ) 12 ( BBBB CYS 12 N ) CYS SHOW: sum over selected elements = 1.000000 ( BBBB CYS 12 C ) BBBB ( BBBB CYS 12 C ) 12 ( BBBB CYS 12 C ) CYS SHOW: sum over selected elements = 1.000000 ( BBBB GLY 13 N ) 120.00 ( BBBB GLY 13 N ) BBBB ( BBBB GLY 13 N ) 13 ( BBBB GLY 13 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 13 C ) BBBB ( BBBB GLY 13 C ) 13 ( BBBB GLY 13 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB ASN 14 N ) 125.00 ( BBBB ASN 14 N ) BBBB ( BBBB ASN 14 N ) 14 ( BBBB ASN 14 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 14 C ) BBBB ( BBBB ASN 14 C ) 14 ( BBBB ASN 14 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 15 N ) 136.00 ( BBBB GLN 15 N ) BBBB ( BBBB GLN 15 N ) 15 ( BBBB GLN 15 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 15 C ) BBBB ( BBBB GLN 15 C ) 15 ( BBBB GLN 15 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB ILE 16 N ) 148.00 ( BBBB ILE 16 N ) BBBB ( BBBB ILE 16 N ) 16 ( BBBB ILE 16 N ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 16 C ) BBBB ( BBBB ILE 16 C ) 16 ( BBBB ILE 16 C ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB GLY 17 N ) 157.00 ( BBBB GLY 17 N ) BBBB ( BBBB GLY 17 N ) 17 ( BBBB GLY 17 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 17 C ) BBBB ( BBBB GLY 17 C ) 17 ( BBBB GLY 17 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB ALA 18 N ) 162.00 ( BBBB ALA 18 N ) BBBB ( BBBB ALA 18 N ) 18 ( BBBB ALA 18 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 18 C ) BBBB ( BBBB ALA 18 C ) 18 ( BBBB ALA 18 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB LYS 19 N ) 168.00 ( BBBB LYS 19 N ) BBBB ( BBBB LYS 19 N ) 19 ( BBBB LYS 19 N ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB LYS 19 C ) BBBB ( BBBB LYS 19 C ) 19 ( BBBB LYS 19 C ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB PHE 20 N ) 181.00 ( BBBB PHE 20 N ) BBBB ( BBBB PHE 20 N ) 20 ( BBBB PHE 20 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 20 C ) BBBB ( BBBB PHE 20 C ) 20 ( BBBB PHE 20 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB TRP 21 N ) 193.00 ( BBBB TRP 21 N ) BBBB ( BBBB TRP 21 N ) 21 ( BBBB TRP 21 N ) TRP SHOW: sum over selected elements = 1.000000 ( BBBB TRP 21 C ) BBBB ( BBBB TRP 21 C ) 21 ( BBBB TRP 21 C ) TRP SHOW: sum over selected elements = 1.000000 ( BBBB GLU 22 N ) 209.00 ( BBBB GLU 22 N ) BBBB ( BBBB GLU 22 N ) 22 ( BBBB GLU 22 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 22 C ) BBBB ( BBBB GLU 22 C ) 22 ( BBBB GLU 22 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB VAL 23 N ) 219.00 ( BBBB VAL 23 N ) BBBB ( BBBB VAL 23 N ) 23 ( BBBB VAL 23 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 23 C ) BBBB ( BBBB VAL 23 C ) 23 ( BBBB VAL 23 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB ILE 24 N ) 227.00 ( BBBB ILE 24 N ) BBBB ( BBBB ILE 24 N ) 24 ( BBBB ILE 24 N ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 24 C ) BBBB ( BBBB ILE 24 C ) 24 ( BBBB ILE 24 C ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB SER 25 N ) 236.00 ( BBBB SER 25 N ) BBBB ( BBBB SER 25 N ) 25 ( BBBB SER 25 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 25 C ) BBBB ( BBBB SER 25 C ) 25 ( BBBB SER 25 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB ASP 26 N ) 244.00 ( BBBB ASP 26 N ) BBBB ( BBBB ASP 26 N ) 26 ( BBBB ASP 26 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 26 C ) BBBB ( BBBB ASP 26 C ) 26 ( BBBB ASP 26 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB GLU 27 N ) 253.00 ( BBBB GLU 27 N ) BBBB ( BBBB GLU 27 N ) 27 ( BBBB GLU 27 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 27 C ) BBBB ( BBBB GLU 27 C ) 27 ( BBBB GLU 27 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB HIS 28 N ) 263.00 ( BBBB HIS 28 N ) BBBB ( BBBB HIS 28 N ) 28 ( BBBB HIS 28 N ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB HIS 28 C ) BBBB ( BBBB HIS 28 C ) 28 ( BBBB HIS 28 C ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB GLY 29 N ) 276.00 ( BBBB GLY 29 N ) BBBB ( BBBB GLY 29 N ) 29 ( BBBB GLY 29 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 29 C ) BBBB ( BBBB GLY 29 C ) 29 ( BBBB GLY 29 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB ILE 30 N ) 281.00 ( BBBB ILE 30 N ) BBBB ( BBBB ILE 30 N ) 30 ( BBBB ILE 30 N ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 30 C ) BBBB ( BBBB ILE 30 C ) 30 ( BBBB ILE 30 C ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ASP 31 N ) 290.00 ( BBBB ASP 31 N ) BBBB ( BBBB ASP 31 N ) 31 ( BBBB ASP 31 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 31 C ) BBBB ( BBBB ASP 31 C ) 31 ( BBBB ASP 31 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB PRO 32 N ) 299.00 ( BBBB PRO 32 N ) BBBB ( BBBB PRO 32 N ) 32 ( BBBB PRO 32 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 32 C ) BBBB ( BBBB PRO 32 C ) 32 ( BBBB PRO 32 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB THR 33 N ) 306.00 ( BBBB THR 33 N ) BBBB ( BBBB THR 33 N ) 33 ( BBBB THR 33 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 33 C ) BBBB ( BBBB THR 33 C ) 33 ( BBBB THR 33 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB GLY 34 N ) 315.00 ( BBBB GLY 34 N ) BBBB ( BBBB GLY 34 N ) 34 ( BBBB GLY 34 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 34 C ) BBBB ( BBBB GLY 34 C ) 34 ( BBBB GLY 34 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB SER 35 N ) 320.00 ( BBBB SER 35 N ) BBBB ( BBBB SER 35 N ) 35 ( BBBB SER 35 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 35 C ) BBBB ( BBBB SER 35 C ) 35 ( BBBB SER 35 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB TYR 36 N ) 328.00 ( BBBB TYR 36 N ) BBBB ( BBBB TYR 36 N ) 36 ( BBBB TYR 36 N ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 36 C ) BBBB ( BBBB TYR 36 C ) 36 ( BBBB TYR 36 C ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB HIS 37 N ) 342.00 ( BBBB HIS 37 N ) BBBB ( BBBB HIS 37 N ) 37 ( BBBB HIS 37 N ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB HIS 37 C ) BBBB ( BBBB HIS 37 C ) 37 ( BBBB HIS 37 C ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB GLY 38 N ) 355.00 ( BBBB GLY 38 N ) BBBB ( BBBB GLY 38 N ) 38 ( BBBB GLY 38 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 38 C ) BBBB ( BBBB GLY 38 C ) 38 ( BBBB GLY 38 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB ASP 39 N ) 360.00 ( BBBB ASP 39 N ) BBBB ( BBBB ASP 39 N ) 39 ( BBBB ASP 39 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 39 C ) BBBB ( BBBB ASP 39 C ) 39 ( BBBB ASP 39 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB SER 40 N ) 369.00 ( BBBB SER 40 N ) BBBB ( BBBB SER 40 N ) 40 ( BBBB SER 40 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 40 C ) BBBB ( BBBB SER 40 C ) 40 ( BBBB SER 40 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB ASP 41 N ) 377.00 ( BBBB ASP 41 N ) BBBB ( BBBB ASP 41 N ) 41 ( BBBB ASP 41 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 41 C ) BBBB ( BBBB ASP 41 C ) 41 ( BBBB ASP 41 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB LEU 42 N ) 386.00 ( BBBB LEU 42 N ) BBBB ( BBBB LEU 42 N ) 42 ( BBBB LEU 42 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 42 C ) BBBB ( BBBB LEU 42 C ) 42 ( BBBB LEU 42 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB GLN 43 N ) 395.00 ( BBBB GLN 43 N ) BBBB ( BBBB GLN 43 N ) 43 ( BBBB GLN 43 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 43 C ) BBBB ( BBBB GLN 43 C ) 43 ( BBBB GLN 43 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB LEU 44 N ) 407.00 ( BBBB LEU 44 N ) BBBB ( BBBB LEU 44 N ) 44 ( BBBB LEU 44 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 44 C ) BBBB ( BBBB LEU 44 C ) 44 ( BBBB LEU 44 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 47 N ) 416.00 ( BBBB GLU 47 N ) BBBB ( BBBB GLU 47 N ) 47 ( BBBB GLU 47 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 47 C ) BBBB ( BBBB GLU 47 C ) 47 ( BBBB GLU 47 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB ARG 48 N ) 426.00 ( BBBB ARG 48 N ) BBBB ( BBBB ARG 48 N ) 48 ( BBBB ARG 48 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 48 C ) BBBB ( BBBB ARG 48 C ) 48 ( BBBB ARG 48 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ILE 49 N ) 443.00 ( BBBB ILE 49 N ) BBBB ( BBBB ILE 49 N ) 49 ( BBBB ILE 49 N ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 49 C ) BBBB ( BBBB ILE 49 C ) 49 ( BBBB ILE 49 C ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ASN 50 N ) 452.00 ( BBBB ASN 50 N ) BBBB ( BBBB ASN 50 N ) 50 ( BBBB ASN 50 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 50 C ) BBBB ( BBBB ASN 50 C ) 50 ( BBBB ASN 50 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB VAL 51 N ) 463.00 ( BBBB VAL 51 N ) BBBB ( BBBB VAL 51 N ) 51 ( BBBB VAL 51 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 51 C ) BBBB ( BBBB VAL 51 C ) 51 ( BBBB VAL 51 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB TYR 52 N ) 471.00 ( BBBB TYR 52 N ) BBBB ( BBBB TYR 52 N ) 52 ( BBBB TYR 52 N ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 52 C ) BBBB ( BBBB TYR 52 C ) 52 ( BBBB TYR 52 C ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 53 N ) 485.00 ( BBBB TYR 53 N ) BBBB ( BBBB TYR 53 N ) 53 ( BBBB TYR 53 N ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 53 C ) BBBB ( BBBB TYR 53 C ) 53 ( BBBB TYR 53 C ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB ASN 54 N ) 499.00 ( BBBB ASN 54 N ) BBBB ( BBBB ASN 54 N ) 54 ( BBBB ASN 54 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 54 C ) BBBB ( BBBB ASN 54 C ) 54 ( BBBB ASN 54 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB GLU 55 N ) 510.00 ( BBBB GLU 55 N ) BBBB ( BBBB GLU 55 N ) 55 ( BBBB GLU 55 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 55 C ) BBBB ( BBBB GLU 55 C ) 55 ( BBBB GLU 55 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB ALA 56 N ) 520.00 ( BBBB ALA 56 N ) BBBB ( BBBB ALA 56 N ) 56 ( BBBB ALA 56 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 56 C ) BBBB ( BBBB ALA 56 C ) 56 ( BBBB ALA 56 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 57 N ) 526.00 ( BBBB ALA 57 N ) BBBB ( BBBB ALA 57 N ) 57 ( BBBB ALA 57 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 57 C ) BBBB ( BBBB ALA 57 C ) 57 ( BBBB ALA 57 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB GLY 58 N ) 532.00 ( BBBB GLY 58 N ) BBBB ( BBBB GLY 58 N ) 58 ( BBBB GLY 58 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 58 C ) BBBB ( BBBB GLY 58 C ) 58 ( BBBB GLY 58 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB ASN 59 N ) 537.00 ( BBBB ASN 59 N ) BBBB ( BBBB ASN 59 N ) 59 ( BBBB ASN 59 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 59 C ) BBBB ( BBBB ASN 59 C ) 59 ( BBBB ASN 59 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB LYS 60 N ) 548.00 ( BBBB LYS 60 N ) BBBB ( BBBB LYS 60 N ) 60 ( BBBB LYS 60 N ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB LYS 60 C ) BBBB ( BBBB LYS 60 C ) 60 ( BBBB LYS 60 C ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB TYR 61 N ) 561.00 ( BBBB TYR 61 N ) BBBB ( BBBB TYR 61 N ) 61 ( BBBB TYR 61 N ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 61 C ) BBBB ( BBBB TYR 61 C ) 61 ( BBBB TYR 61 C ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB VAL 62 N ) 575.00 ( BBBB VAL 62 N ) BBBB ( BBBB VAL 62 N ) 62 ( BBBB VAL 62 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 62 C ) BBBB ( BBBB VAL 62 C ) 62 ( BBBB VAL 62 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB PRO 63 N ) 583.00 ( BBBB PRO 63 N ) BBBB ( BBBB PRO 63 N ) 63 ( BBBB PRO 63 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 63 C ) BBBB ( BBBB PRO 63 C ) 63 ( BBBB PRO 63 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB ARG 64 N ) 590.00 ( BBBB ARG 64 N ) BBBB ( BBBB ARG 64 N ) 64 ( BBBB ARG 64 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 64 C ) BBBB ( BBBB ARG 64 C ) 64 ( BBBB ARG 64 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ALA 65 N ) 607.00 ( BBBB ALA 65 N ) BBBB ( BBBB ALA 65 N ) 65 ( BBBB ALA 65 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 65 C ) BBBB ( BBBB ALA 65 C ) 65 ( BBBB ALA 65 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ILE 66 N ) 613.00 ( BBBB ILE 66 N ) BBBB ( BBBB ILE 66 N ) 66 ( BBBB ILE 66 N ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 66 C ) BBBB ( BBBB ILE 66 C ) 66 ( BBBB ILE 66 C ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB LEU 67 N ) 622.00 ( BBBB LEU 67 N ) BBBB ( BBBB LEU 67 N ) 67 ( BBBB LEU 67 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 67 C ) BBBB ( BBBB LEU 67 C ) 67 ( BBBB LEU 67 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB VAL 68 N ) 631.00 ( BBBB VAL 68 N ) BBBB ( BBBB VAL 68 N ) 68 ( BBBB VAL 68 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 68 C ) BBBB ( BBBB VAL 68 C ) 68 ( BBBB VAL 68 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB ASP 69 N ) 639.00 ( BBBB ASP 69 N ) BBBB ( BBBB ASP 69 N ) 69 ( BBBB ASP 69 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 69 C ) BBBB ( BBBB ASP 69 C ) 69 ( BBBB ASP 69 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB LEU 70 N ) 648.00 ( BBBB LEU 70 N ) BBBB ( BBBB LEU 70 N ) 70 ( BBBB LEU 70 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 70 C ) BBBB ( BBBB LEU 70 C ) 70 ( BBBB LEU 70 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 71 N ) 657.00 ( BBBB GLU 71 N ) BBBB ( BBBB GLU 71 N ) 71 ( BBBB GLU 71 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 71 C ) BBBB ( BBBB GLU 71 C ) 71 ( BBBB GLU 71 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB PRO 72 N ) 667.00 ( BBBB PRO 72 N ) BBBB ( BBBB PRO 72 N ) 72 ( BBBB PRO 72 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 72 C ) BBBB ( BBBB PRO 72 C ) 72 ( BBBB PRO 72 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB GLY 73 N ) 674.00 ( BBBB GLY 73 N ) BBBB ( BBBB GLY 73 N ) 73 ( BBBB GLY 73 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 73 C ) BBBB ( BBBB GLY 73 C ) 73 ( BBBB GLY 73 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB THR 74 N ) 679.00 ( BBBB THR 74 N ) BBBB ( BBBB THR 74 N ) 74 ( BBBB THR 74 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 74 C ) BBBB ( BBBB THR 74 C ) 74 ( BBBB THR 74 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB MET 75 N ) 688.00 ( BBBB MET 75 N ) BBBB ( BBBB MET 75 N ) 75 ( BBBB MET 75 N ) MET SHOW: sum over selected elements = 1.000000 ( BBBB MET 75 C ) BBBB ( BBBB MET 75 C ) 75 ( BBBB MET 75 C ) MET SHOW: sum over selected elements = 1.000000 ( BBBB ASP 76 N ) 697.00 ( BBBB ASP 76 N ) BBBB ( BBBB ASP 76 N ) 76 ( BBBB ASP 76 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 76 C ) BBBB ( BBBB ASP 76 C ) 76 ( BBBB ASP 76 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB SER 77 N ) 706.00 ( BBBB SER 77 N ) BBBB ( BBBB SER 77 N ) 77 ( BBBB SER 77 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 77 C ) BBBB ( BBBB SER 77 C ) 77 ( BBBB SER 77 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB VAL 78 N ) 714.00 ( BBBB VAL 78 N ) BBBB ( BBBB VAL 78 N ) 78 ( BBBB VAL 78 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 78 C ) BBBB ( BBBB VAL 78 C ) 78 ( BBBB VAL 78 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB ARG 79 N ) 722.00 ( BBBB ARG 79 N ) BBBB ( BBBB ARG 79 N ) 79 ( BBBB ARG 79 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 79 C ) BBBB ( BBBB ARG 79 C ) 79 ( BBBB ARG 79 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB SER 80 N ) 739.00 ( BBBB SER 80 N ) BBBB ( BBBB SER 80 N ) 80 ( BBBB SER 80 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 80 C ) BBBB ( BBBB SER 80 C ) 80 ( BBBB SER 80 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB GLY 81 N ) 747.00 ( BBBB GLY 81 N ) BBBB ( BBBB GLY 81 N ) 81 ( BBBB GLY 81 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 81 C ) BBBB ( BBBB GLY 81 C ) 81 ( BBBB GLY 81 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB PRO 82 N ) 752.00 ( BBBB PRO 82 N ) BBBB ( BBBB PRO 82 N ) 82 ( BBBB PRO 82 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 82 C ) BBBB ( BBBB PRO 82 C ) 82 ( BBBB PRO 82 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PHE 83 N ) 759.00 ( BBBB PHE 83 N ) BBBB ( BBBB PHE 83 N ) 83 ( BBBB PHE 83 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 83 C ) BBBB ( BBBB PHE 83 C ) 83 ( BBBB PHE 83 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB GLY 84 N ) 771.00 ( BBBB GLY 84 N ) BBBB ( BBBB GLY 84 N ) 84 ( BBBB GLY 84 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 84 C ) BBBB ( BBBB GLY 84 C ) 84 ( BBBB GLY 84 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLN 85 N ) 776.00 ( BBBB GLN 85 N ) BBBB ( BBBB GLN 85 N ) 85 ( BBBB GLN 85 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 85 C ) BBBB ( BBBB GLN 85 C ) 85 ( BBBB GLN 85 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB ILE 86 N ) 788.00 ( BBBB ILE 86 N ) BBBB ( BBBB ILE 86 N ) 86 ( BBBB ILE 86 N ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 86 C ) BBBB ( BBBB ILE 86 C ) 86 ( BBBB ILE 86 C ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 87 N ) 797.00 ( BBBB PHE 87 N ) BBBB ( BBBB PHE 87 N ) 87 ( BBBB PHE 87 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 87 C ) BBBB ( BBBB PHE 87 C ) 87 ( BBBB PHE 87 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB ARG 88 N ) 809.00 ( BBBB ARG 88 N ) BBBB ( BBBB ARG 88 N ) 88 ( BBBB ARG 88 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 88 C ) BBBB ( BBBB ARG 88 C ) 88 ( BBBB ARG 88 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB PRO 89 N ) 826.00 ( BBBB PRO 89 N ) BBBB ( BBBB PRO 89 N ) 89 ( BBBB PRO 89 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 89 C ) BBBB ( BBBB PRO 89 C ) 89 ( BBBB PRO 89 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB ASP 90 N ) 833.00 ( BBBB ASP 90 N ) BBBB ( BBBB ASP 90 N ) 90 ( BBBB ASP 90 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 90 C ) BBBB ( BBBB ASP 90 C ) 90 ( BBBB ASP 90 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASN 91 N ) 842.00 ( BBBB ASN 91 N ) BBBB ( BBBB ASN 91 N ) 91 ( BBBB ASN 91 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 91 C ) BBBB ( BBBB ASN 91 C ) 91 ( BBBB ASN 91 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB PHE 92 N ) 853.00 ( BBBB PHE 92 N ) BBBB ( BBBB PHE 92 N ) 92 ( BBBB PHE 92 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 92 C ) BBBB ( BBBB PHE 92 C ) 92 ( BBBB PHE 92 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB VAL 93 N ) 865.00 ( BBBB VAL 93 N ) BBBB ( BBBB VAL 93 N ) 93 ( BBBB VAL 93 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 93 C ) BBBB ( BBBB VAL 93 C ) 93 ( BBBB VAL 93 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB PHE 94 N ) 873.00 ( BBBB PHE 94 N ) BBBB ( BBBB PHE 94 N ) 94 ( BBBB PHE 94 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 94 C ) BBBB ( BBBB PHE 94 C ) 94 ( BBBB PHE 94 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB GLY 95 N ) 885.00 ( BBBB GLY 95 N ) BBBB ( BBBB GLY 95 N ) 95 ( BBBB GLY 95 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 95 C ) BBBB ( BBBB GLY 95 C ) 95 ( BBBB GLY 95 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLN 96 N ) 890.00 ( BBBB GLN 96 N ) BBBB ( BBBB GLN 96 N ) 96 ( BBBB GLN 96 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 96 C ) BBBB ( BBBB GLN 96 C ) 96 ( BBBB GLN 96 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB SER 97 N ) 902.00 ( BBBB SER 97 N ) BBBB ( BBBB SER 97 N ) 97 ( BBBB SER 97 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 97 C ) BBBB ( BBBB SER 97 C ) 97 ( BBBB SER 97 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB GLY 98 N ) 910.00 ( BBBB GLY 98 N ) BBBB ( BBBB GLY 98 N ) 98 ( BBBB GLY 98 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 98 C ) BBBB ( BBBB GLY 98 C ) 98 ( BBBB GLY 98 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB ALA 99 N ) 915.00 ( BBBB ALA 99 N ) BBBB ( BBBB ALA 99 N ) 99 ( BBBB ALA 99 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 99 C ) BBBB ( BBBB ALA 99 C ) 99 ( BBBB ALA 99 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB GLY 100 N ) 921.00 ( BBBB GLY 100 N ) BBBB ( BBBB GLY 100 N ) 100 ( BBBB GLY 100 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 100 C ) BBBB ( BBBB GLY 100 C ) 100 ( BBBB GLY 100 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB ASN 101 N ) 926.00 ( BBBB ASN 101 N ) BBBB ( BBBB ASN 101 N ) 101 ( BBBB ASN 101 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 101 C ) BBBB ( BBBB ASN 101 C ) 101 ( BBBB ASN 101 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 102 N ) 937.00 ( BBBB ASN 102 N ) BBBB ( BBBB ASN 102 N ) 102 ( BBBB ASN 102 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 102 C ) BBBB ( BBBB ASN 102 C ) 102 ( BBBB ASN 102 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB TRP 103 N ) 948.00 ( BBBB TRP 103 N ) BBBB ( BBBB TRP 103 N ) 103 ( BBBB TRP 103 N ) TRP SHOW: sum over selected elements = 1.000000 ( BBBB TRP 103 C ) BBBB ( BBBB TRP 103 C ) 103 ( BBBB TRP 103 C ) TRP SHOW: sum over selected elements = 1.000000 ( BBBB ALA 104 N ) 964.00 ( BBBB ALA 104 N ) BBBB ( BBBB ALA 104 N ) 104 ( BBBB ALA 104 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 104 C ) BBBB ( BBBB ALA 104 C ) 104 ( BBBB ALA 104 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB LYS 105 N ) 970.00 ( BBBB LYS 105 N ) BBBB ( BBBB LYS 105 N ) 105 ( BBBB LYS 105 N ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB LYS 105 C ) BBBB ( BBBB LYS 105 C ) 105 ( BBBB LYS 105 C ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB GLY 106 N ) 983.00 ( BBBB GLY 106 N ) BBBB ( BBBB GLY 106 N ) 106 ( BBBB GLY 106 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 106 C ) BBBB ( BBBB GLY 106 C ) 106 ( BBBB GLY 106 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB HIS 107 N ) 988.00 ( BBBB HIS 107 N ) BBBB ( BBBB HIS 107 N ) 107 ( BBBB HIS 107 N ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB HIS 107 C ) BBBB ( BBBB HIS 107 C ) 107 ( BBBB HIS 107 C ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB TYR 108 N ) 1001.0 ( BBBB TYR 108 N ) BBBB ( BBBB TYR 108 N ) 108 ( BBBB TYR 108 N ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 108 C ) BBBB ( BBBB TYR 108 C ) 108 ( BBBB TYR 108 C ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB THR 109 N ) 1015.0 ( BBBB THR 109 N ) BBBB ( BBBB THR 109 N ) 109 ( BBBB THR 109 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 109 C ) BBBB ( BBBB THR 109 C ) 109 ( BBBB THR 109 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB GLU 110 N ) 1024.0 ( BBBB GLU 110 N ) BBBB ( BBBB GLU 110 N ) 110 ( BBBB GLU 110 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 110 C ) BBBB ( BBBB GLU 110 C ) 110 ( BBBB GLU 110 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLY 111 N ) 1034.0 ( BBBB GLY 111 N ) BBBB ( BBBB GLY 111 N ) 111 ( BBBB GLY 111 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 111 C ) BBBB ( BBBB GLY 111 C ) 111 ( BBBB GLY 111 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB ALA 112 N ) 1039.0 ( BBBB ALA 112 N ) BBBB ( BBBB ALA 112 N ) 112 ( BBBB ALA 112 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 112 C ) BBBB ( BBBB ALA 112 C ) 112 ( BBBB ALA 112 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB GLU 113 N ) 1045.0 ( BBBB GLU 113 N ) BBBB ( BBBB GLU 113 N ) 113 ( BBBB GLU 113 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 113 C ) BBBB ( BBBB GLU 113 C ) 113 ( BBBB GLU 113 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 114 N ) 1055.0 ( BBBB LEU 114 N ) BBBB ( BBBB LEU 114 N ) 114 ( BBBB LEU 114 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 114 C ) BBBB ( BBBB LEU 114 C ) 114 ( BBBB LEU 114 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB VAL 115 N ) 1064.0 ( BBBB VAL 115 N ) BBBB ( BBBB VAL 115 N ) 115 ( BBBB VAL 115 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 115 C ) BBBB ( BBBB VAL 115 C ) 115 ( BBBB VAL 115 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB ASP 116 N ) 1072.0 ( BBBB ASP 116 N ) BBBB ( BBBB ASP 116 N ) 116 ( BBBB ASP 116 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 116 C ) BBBB ( BBBB ASP 116 C ) 116 ( BBBB ASP 116 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB SER 117 N ) 1081.0 ( BBBB SER 117 N ) BBBB ( BBBB SER 117 N ) 117 ( BBBB SER 117 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 117 C ) BBBB ( BBBB SER 117 C ) 117 ( BBBB SER 117 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB VAL 118 N ) 1089.0 ( BBBB VAL 118 N ) BBBB ( BBBB VAL 118 N ) 118 ( BBBB VAL 118 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 118 C ) BBBB ( BBBB VAL 118 C ) 118 ( BBBB VAL 118 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB LEU 119 N ) 1097.0 ( BBBB LEU 119 N ) BBBB ( BBBB LEU 119 N ) 119 ( BBBB LEU 119 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 119 C ) BBBB ( BBBB LEU 119 C ) 119 ( BBBB LEU 119 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB ASP 120 N ) 1106.0 ( BBBB ASP 120 N ) BBBB ( BBBB ASP 120 N ) 120 ( BBBB ASP 120 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 120 C ) BBBB ( BBBB ASP 120 C ) 120 ( BBBB ASP 120 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB VAL 121 N ) 1115.0 ( BBBB VAL 121 N ) BBBB ( BBBB VAL 121 N ) 121 ( BBBB VAL 121 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 121 C ) BBBB ( BBBB VAL 121 C ) 121 ( BBBB VAL 121 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 122 N ) 1123.0 ( BBBB VAL 122 N ) BBBB ( BBBB VAL 122 N ) 122 ( BBBB VAL 122 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 122 C ) BBBB ( BBBB VAL 122 C ) 122 ( BBBB VAL 122 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB ARG 123 N ) 1131.0 ( BBBB ARG 123 N ) BBBB ( BBBB ARG 123 N ) 123 ( BBBB ARG 123 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 123 C ) BBBB ( BBBB ARG 123 C ) 123 ( BBBB ARG 123 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB LYS 124 N ) 1148.0 ( BBBB LYS 124 N ) BBBB ( BBBB LYS 124 N ) 124 ( BBBB LYS 124 N ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB LYS 124 C ) BBBB ( BBBB LYS 124 C ) 124 ( BBBB LYS 124 C ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB GLU 125 N ) 1161.0 ( BBBB GLU 125 N ) BBBB ( BBBB GLU 125 N ) 125 ( BBBB GLU 125 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 125 C ) BBBB ( BBBB GLU 125 C ) 125 ( BBBB GLU 125 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB SER 126 N ) 1171.0 ( BBBB SER 126 N ) BBBB ( BBBB SER 126 N ) 126 ( BBBB SER 126 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 126 C ) BBBB ( BBBB SER 126 C ) 126 ( BBBB SER 126 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB GLU 127 N ) 1179.0 ( BBBB GLU 127 N ) BBBB ( BBBB GLU 127 N ) 127 ( BBBB GLU 127 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 127 C ) BBBB ( BBBB GLU 127 C ) 127 ( BBBB GLU 127 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB SER 128 N ) 1189.0 ( BBBB SER 128 N ) BBBB ( BBBB SER 128 N ) 128 ( BBBB SER 128 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 128 C ) BBBB ( BBBB SER 128 C ) 128 ( BBBB SER 128 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB CYS 129 N ) 1197.0 ( BBBB CYS 129 N ) BBBB ( BBBB CYS 129 N ) 129 ( BBBB CYS 129 N ) CYS SHOW: sum over selected elements = 1.000000 ( BBBB CYS 129 C ) BBBB ( BBBB CYS 129 C ) 129 ( BBBB CYS 129 C ) CYS SHOW: sum over selected elements = 1.000000 ( BBBB ASP 130 N ) 1204.0 ( BBBB ASP 130 N ) BBBB ( BBBB ASP 130 N ) 130 ( BBBB ASP 130 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 130 C ) BBBB ( BBBB ASP 130 C ) 130 ( BBBB ASP 130 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB CYS 131 N ) 1213.0 ( BBBB CYS 131 N ) BBBB ( BBBB CYS 131 N ) 131 ( BBBB CYS 131 N ) CYS SHOW: sum over selected elements = 1.000000 ( BBBB CYS 131 C ) BBBB ( BBBB CYS 131 C ) 131 ( BBBB CYS 131 C ) CYS SHOW: sum over selected elements = 1.000000 ( BBBB LEU 132 N ) 1220.0 ( BBBB LEU 132 N ) BBBB ( BBBB LEU 132 N ) 132 ( BBBB LEU 132 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 132 C ) BBBB ( BBBB LEU 132 C ) 132 ( BBBB LEU 132 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB GLN 133 N ) 1229.0 ( BBBB GLN 133 N ) BBBB ( BBBB GLN 133 N ) 133 ( BBBB GLN 133 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 133 C ) BBBB ( BBBB GLN 133 C ) 133 ( BBBB GLN 133 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLY 134 N ) 1241.0 ( BBBB GLY 134 N ) BBBB ( BBBB GLY 134 N ) 134 ( BBBB GLY 134 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 134 C ) BBBB ( BBBB GLY 134 C ) 134 ( BBBB GLY 134 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB PHE 135 N ) 1246.0 ( BBBB PHE 135 N ) BBBB ( BBBB PHE 135 N ) 135 ( BBBB PHE 135 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 135 C ) BBBB ( BBBB PHE 135 C ) 135 ( BBBB PHE 135 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB GLN 136 N ) 1258.0 ( BBBB GLN 136 N ) BBBB ( BBBB GLN 136 N ) 136 ( BBBB GLN 136 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 136 C ) BBBB ( BBBB GLN 136 C ) 136 ( BBBB GLN 136 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB LEU 137 N ) 1270.0 ( BBBB LEU 137 N ) BBBB ( BBBB LEU 137 N ) 137 ( BBBB LEU 137 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 137 C ) BBBB ( BBBB LEU 137 C ) 137 ( BBBB LEU 137 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB THR 138 N ) 1279.0 ( BBBB THR 138 N ) BBBB ( BBBB THR 138 N ) 138 ( BBBB THR 138 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 138 C ) BBBB ( BBBB THR 138 C ) 138 ( BBBB THR 138 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB HIS 139 N ) 1288.0 ( BBBB HIS 139 N ) BBBB ( BBBB HIS 139 N ) 139 ( BBBB HIS 139 N ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB HIS 139 C ) BBBB ( BBBB HIS 139 C ) 139 ( BBBB HIS 139 C ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB SER 140 N ) 1301.0 ( BBBB SER 140 N ) BBBB ( BBBB SER 140 N ) 140 ( BBBB SER 140 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 140 C ) BBBB ( BBBB SER 140 C ) 140 ( BBBB SER 140 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB LEU 141 N ) 1309.0 ( BBBB LEU 141 N ) BBBB ( BBBB LEU 141 N ) 141 ( BBBB LEU 141 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 141 C ) BBBB ( BBBB LEU 141 C ) 141 ( BBBB LEU 141 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB GLY 142 N ) 1318.0 ( BBBB GLY 142 N ) BBBB ( BBBB GLY 142 N ) 142 ( BBBB GLY 142 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 142 C ) BBBB ( BBBB GLY 142 C ) 142 ( BBBB GLY 142 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 143 N ) 1323.0 ( BBBB GLY 143 N ) BBBB ( BBBB GLY 143 N ) 143 ( BBBB GLY 143 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 143 C ) BBBB ( BBBB GLY 143 C ) 143 ( BBBB GLY 143 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 144 N ) 1328.0 ( BBBB GLY 144 N ) BBBB ( BBBB GLY 144 N ) 144 ( BBBB GLY 144 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 144 C ) BBBB ( BBBB GLY 144 C ) 144 ( BBBB GLY 144 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB THR 145 N ) 1333.0 ( BBBB THR 145 N ) BBBB ( BBBB THR 145 N ) 145 ( BBBB THR 145 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 145 C ) BBBB ( BBBB THR 145 C ) 145 ( BBBB THR 145 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB GLY 146 N ) 1342.0 ( BBBB GLY 146 N ) BBBB ( BBBB GLY 146 N ) 146 ( BBBB GLY 146 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 146 C ) BBBB ( BBBB GLY 146 C ) 146 ( BBBB GLY 146 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB SER 147 N ) 1347.0 ( BBBB SER 147 N ) BBBB ( BBBB SER 147 N ) 147 ( BBBB SER 147 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 147 C ) BBBB ( BBBB SER 147 C ) 147 ( BBBB SER 147 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB GLY 148 N ) 1355.0 ( BBBB GLY 148 N ) BBBB ( BBBB GLY 148 N ) 148 ( BBBB GLY 148 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 148 C ) BBBB ( BBBB GLY 148 C ) 148 ( BBBB GLY 148 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB MET 149 N ) 1360.0 ( BBBB MET 149 N ) BBBB ( BBBB MET 149 N ) 149 ( BBBB MET 149 N ) MET SHOW: sum over selected elements = 1.000000 ( BBBB MET 149 C ) BBBB ( BBBB MET 149 C ) 149 ( BBBB MET 149 C ) MET SHOW: sum over selected elements = 1.000000 ( BBBB GLY 150 N ) 1369.0 ( BBBB GLY 150 N ) BBBB ( BBBB GLY 150 N ) 150 ( BBBB GLY 150 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 150 C ) BBBB ( BBBB GLY 150 C ) 150 ( BBBB GLY 150 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB THR 151 N ) 1374.0 ( BBBB THR 151 N ) BBBB ( BBBB THR 151 N ) 151 ( BBBB THR 151 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 151 C ) BBBB ( BBBB THR 151 C ) 151 ( BBBB THR 151 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB LEU 152 N ) 1383.0 ( BBBB LEU 152 N ) BBBB ( BBBB LEU 152 N ) 152 ( BBBB LEU 152 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 152 C ) BBBB ( BBBB LEU 152 C ) 152 ( BBBB LEU 152 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 153 N ) 1392.0 ( BBBB LEU 153 N ) BBBB ( BBBB LEU 153 N ) 153 ( BBBB LEU 153 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 153 C ) BBBB ( BBBB LEU 153 C ) 153 ( BBBB LEU 153 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB ILE 154 N ) 1401.0 ( BBBB ILE 154 N ) BBBB ( BBBB ILE 154 N ) 154 ( BBBB ILE 154 N ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 154 C ) BBBB ( BBBB ILE 154 C ) 154 ( BBBB ILE 154 C ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB SER 155 N ) 1410.0 ( BBBB SER 155 N ) BBBB ( BBBB SER 155 N ) 155 ( BBBB SER 155 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 155 C ) BBBB ( BBBB SER 155 C ) 155 ( BBBB SER 155 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB LYS 156 N ) 1418.0 ( BBBB LYS 156 N ) BBBB ( BBBB LYS 156 N ) 156 ( BBBB LYS 156 N ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB LYS 156 C ) BBBB ( BBBB LYS 156 C ) 156 ( BBBB LYS 156 C ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB ILE 157 N ) 1431.0 ( BBBB ILE 157 N ) BBBB ( BBBB ILE 157 N ) 157 ( BBBB ILE 157 N ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 157 C ) BBBB ( BBBB ILE 157 C ) 157 ( BBBB ILE 157 C ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ARG 158 N ) 1440.0 ( BBBB ARG 158 N ) BBBB ( BBBB ARG 158 N ) 158 ( BBBB ARG 158 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 158 C ) BBBB ( BBBB ARG 158 C ) 158 ( BBBB ARG 158 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB GLU 159 N ) 1457.0 ( BBBB GLU 159 N ) BBBB ( BBBB GLU 159 N ) 159 ( BBBB GLU 159 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 159 C ) BBBB ( BBBB GLU 159 C ) 159 ( BBBB GLU 159 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 160 N ) 1467.0 ( BBBB GLU 160 N ) BBBB ( BBBB GLU 160 N ) 160 ( BBBB GLU 160 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 160 C ) BBBB ( BBBB GLU 160 C ) 160 ( BBBB GLU 160 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB TYR 161 N ) 1477.0 ( BBBB TYR 161 N ) BBBB ( BBBB TYR 161 N ) 161 ( BBBB TYR 161 N ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 161 C ) BBBB ( BBBB TYR 161 C ) 161 ( BBBB TYR 161 C ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB PRO 162 N ) 1491.0 ( BBBB PRO 162 N ) BBBB ( BBBB PRO 162 N ) 162 ( BBBB PRO 162 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 162 C ) BBBB ( BBBB PRO 162 C ) 162 ( BBBB PRO 162 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB ASP 163 N ) 1498.0 ( BBBB ASP 163 N ) BBBB ( BBBB ASP 163 N ) 163 ( BBBB ASP 163 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 163 C ) BBBB ( BBBB ASP 163 C ) 163 ( BBBB ASP 163 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ARG 164 N ) 1507.0 ( BBBB ARG 164 N ) BBBB ( BBBB ARG 164 N ) 164 ( BBBB ARG 164 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 164 C ) BBBB ( BBBB ARG 164 C ) 164 ( BBBB ARG 164 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ILE 165 N ) 1524.0 ( BBBB ILE 165 N ) BBBB ( BBBB ILE 165 N ) 165 ( BBBB ILE 165 N ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 165 C ) BBBB ( BBBB ILE 165 C ) 165 ( BBBB ILE 165 C ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB MET 166 N ) 1533.0 ( BBBB MET 166 N ) BBBB ( BBBB MET 166 N ) 166 ( BBBB MET 166 N ) MET SHOW: sum over selected elements = 1.000000 ( BBBB MET 166 C ) BBBB ( BBBB MET 166 C ) 166 ( BBBB MET 166 C ) MET SHOW: sum over selected elements = 1.000000 ( BBBB ASN 167 N ) 1542.0 ( BBBB ASN 167 N ) BBBB ( BBBB ASN 167 N ) 167 ( BBBB ASN 167 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 167 C ) BBBB ( BBBB ASN 167 C ) 167 ( BBBB ASN 167 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB THR 168 N ) 1553.0 ( BBBB THR 168 N ) BBBB ( BBBB THR 168 N ) 168 ( BBBB THR 168 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 168 C ) BBBB ( BBBB THR 168 C ) 168 ( BBBB THR 168 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB PHE 169 N ) 1562.0 ( BBBB PHE 169 N ) BBBB ( BBBB PHE 169 N ) 169 ( BBBB PHE 169 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 169 C ) BBBB ( BBBB PHE 169 C ) 169 ( BBBB PHE 169 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB SER 170 N ) 1574.0 ( BBBB SER 170 N ) BBBB ( BBBB SER 170 N ) 170 ( BBBB SER 170 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 170 C ) BBBB ( BBBB SER 170 C ) 170 ( BBBB SER 170 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB VAL 171 N ) 1582.0 ( BBBB VAL 171 N ) BBBB ( BBBB VAL 171 N ) 171 ( BBBB VAL 171 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 171 C ) BBBB ( BBBB VAL 171 C ) 171 ( BBBB VAL 171 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 172 N ) 1590.0 ( BBBB VAL 172 N ) BBBB ( BBBB VAL 172 N ) 172 ( BBBB VAL 172 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 172 C ) BBBB ( BBBB VAL 172 C ) 172 ( BBBB VAL 172 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB PRO 173 N ) 1598.0 ( BBBB PRO 173 N ) BBBB ( BBBB PRO 173 N ) 173 ( BBBB PRO 173 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 173 C ) BBBB ( BBBB PRO 173 C ) 173 ( BBBB PRO 173 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB SER 174 N ) 1605.0 ( BBBB SER 174 N ) BBBB ( BBBB SER 174 N ) 174 ( BBBB SER 174 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 174 C ) BBBB ( BBBB SER 174 C ) 174 ( BBBB SER 174 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB PRO 175 N ) 1613.0 ( BBBB PRO 175 N ) BBBB ( BBBB PRO 175 N ) 175 ( BBBB PRO 175 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 175 C ) BBBB ( BBBB PRO 175 C ) 175 ( BBBB PRO 175 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB LYS 176 N ) 1620.0 ( BBBB LYS 176 N ) BBBB ( BBBB LYS 176 N ) 176 ( BBBB LYS 176 N ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB LYS 176 C ) BBBB ( BBBB LYS 176 C ) 176 ( BBBB LYS 176 C ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB VAL 177 N ) 1633.0 ( BBBB VAL 177 N ) BBBB ( BBBB VAL 177 N ) 177 ( BBBB VAL 177 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 177 C ) BBBB ( BBBB VAL 177 C ) 177 ( BBBB VAL 177 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB SER 178 N ) 1641.0 ( BBBB SER 178 N ) BBBB ( BBBB SER 178 N ) 178 ( BBBB SER 178 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 178 C ) BBBB ( BBBB SER 178 C ) 178 ( BBBB SER 178 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB ASP 179 N ) 1649.0 ( BBBB ASP 179 N ) BBBB ( BBBB ASP 179 N ) 179 ( BBBB ASP 179 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 179 C ) BBBB ( BBBB ASP 179 C ) 179 ( BBBB ASP 179 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB THR 180 N ) 1658.0 ( BBBB THR 180 N ) BBBB ( BBBB THR 180 N ) 180 ( BBBB THR 180 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 180 C ) BBBB ( BBBB THR 180 C ) 180 ( BBBB THR 180 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB VAL 181 N ) 1667.0 ( BBBB VAL 181 N ) BBBB ( BBBB VAL 181 N ) 181 ( BBBB VAL 181 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 181 C ) BBBB ( BBBB VAL 181 C ) 181 ( BBBB VAL 181 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 182 N ) 1675.0 ( BBBB VAL 182 N ) BBBB ( BBBB VAL 182 N ) 182 ( BBBB VAL 182 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 182 C ) BBBB ( BBBB VAL 182 C ) 182 ( BBBB VAL 182 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB GLU 183 N ) 1683.0 ( BBBB GLU 183 N ) BBBB ( BBBB GLU 183 N ) 183 ( BBBB GLU 183 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 183 C ) BBBB ( BBBB GLU 183 C ) 183 ( BBBB GLU 183 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB PRO 184 N ) 1693.0 ( BBBB PRO 184 N ) BBBB ( BBBB PRO 184 N ) 184 ( BBBB PRO 184 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 184 C ) BBBB ( BBBB PRO 184 C ) 184 ( BBBB PRO 184 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB TYR 185 N ) 1700.0 ( BBBB TYR 185 N ) BBBB ( BBBB TYR 185 N ) 185 ( BBBB TYR 185 N ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 185 C ) BBBB ( BBBB TYR 185 C ) 185 ( BBBB TYR 185 C ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB ASN 186 N ) 1714.0 ( BBBB ASN 186 N ) BBBB ( BBBB ASN 186 N ) 186 ( BBBB ASN 186 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 186 C ) BBBB ( BBBB ASN 186 C ) 186 ( BBBB ASN 186 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ALA 187 N ) 1725.0 ( BBBB ALA 187 N ) BBBB ( BBBB ALA 187 N ) 187 ( BBBB ALA 187 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 187 C ) BBBB ( BBBB ALA 187 C ) 187 ( BBBB ALA 187 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB THR 188 N ) 1731.0 ( BBBB THR 188 N ) BBBB ( BBBB THR 188 N ) 188 ( BBBB THR 188 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 188 C ) BBBB ( BBBB THR 188 C ) 188 ( BBBB THR 188 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB LEU 189 N ) 1740.0 ( BBBB LEU 189 N ) BBBB ( BBBB LEU 189 N ) 189 ( BBBB LEU 189 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 189 C ) BBBB ( BBBB LEU 189 C ) 189 ( BBBB LEU 189 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB SER 190 N ) 1749.0 ( BBBB SER 190 N ) BBBB ( BBBB SER 190 N ) 190 ( BBBB SER 190 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 190 C ) BBBB ( BBBB SER 190 C ) 190 ( BBBB SER 190 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB VAL 191 N ) 1757.0 ( BBBB VAL 191 N ) BBBB ( BBBB VAL 191 N ) 191 ( BBBB VAL 191 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 191 C ) BBBB ( BBBB VAL 191 C ) 191 ( BBBB VAL 191 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB HIS 192 N ) 1765.0 ( BBBB HIS 192 N ) BBBB ( BBBB HIS 192 N ) 192 ( BBBB HIS 192 N ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB HIS 192 C ) BBBB ( BBBB HIS 192 C ) 192 ( BBBB HIS 192 C ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB GLN 193 N ) 1778.0 ( BBBB GLN 193 N ) BBBB ( BBBB GLN 193 N ) 193 ( BBBB GLN 193 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 193 C ) BBBB ( BBBB GLN 193 C ) 193 ( BBBB GLN 193 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB LEU 194 N ) 1790.0 ( BBBB LEU 194 N ) BBBB ( BBBB LEU 194 N ) 194 ( BBBB LEU 194 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 194 C ) BBBB ( BBBB LEU 194 C ) 194 ( BBBB LEU 194 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB VAL 195 N ) 1799.0 ( BBBB VAL 195 N ) BBBB ( BBBB VAL 195 N ) 195 ( BBBB VAL 195 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 195 C ) BBBB ( BBBB VAL 195 C ) 195 ( BBBB VAL 195 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB GLU 196 N ) 1807.0 ( BBBB GLU 196 N ) BBBB ( BBBB GLU 196 N ) 196 ( BBBB GLU 196 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 196 C ) BBBB ( BBBB GLU 196 C ) 196 ( BBBB GLU 196 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB ASN 197 N ) 1817.0 ( BBBB ASN 197 N ) BBBB ( BBBB ASN 197 N ) 197 ( BBBB ASN 197 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 197 C ) BBBB ( BBBB ASN 197 C ) 197 ( BBBB ASN 197 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB THR 198 N ) 1828.0 ( BBBB THR 198 N ) BBBB ( BBBB THR 198 N ) 198 ( BBBB THR 198 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 198 C ) BBBB ( BBBB THR 198 C ) 198 ( BBBB THR 198 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB ASP 199 N ) 1837.0 ( BBBB ASP 199 N ) BBBB ( BBBB ASP 199 N ) 199 ( BBBB ASP 199 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 199 C ) BBBB ( BBBB ASP 199 C ) 199 ( BBBB ASP 199 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB GLU 200 N ) 1846.0 ( BBBB GLU 200 N ) BBBB ( BBBB GLU 200 N ) 200 ( BBBB GLU 200 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 200 C ) BBBB ( BBBB GLU 200 C ) 200 ( BBBB GLU 200 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB THR 201 N ) 1856.0 ( BBBB THR 201 N ) BBBB ( BBBB THR 201 N ) 201 ( BBBB THR 201 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 201 C ) BBBB ( BBBB THR 201 C ) 201 ( BBBB THR 201 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 202 N ) 1865.0 ( BBBB TYR 202 N ) BBBB ( BBBB TYR 202 N ) 202 ( BBBB TYR 202 N ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 202 C ) BBBB ( BBBB TYR 202 C ) 202 ( BBBB TYR 202 C ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB CYS 203 N ) 1879.0 ( BBBB CYS 203 N ) BBBB ( BBBB CYS 203 N ) 203 ( BBBB CYS 203 N ) CYS SHOW: sum over selected elements = 1.000000 ( BBBB CYS 203 C ) BBBB ( BBBB CYS 203 C ) 203 ( BBBB CYS 203 C ) CYS SHOW: sum over selected elements = 1.000000 ( BBBB ILE 204 N ) 1886.0 ( BBBB ILE 204 N ) BBBB ( BBBB ILE 204 N ) 204 ( BBBB ILE 204 N ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 204 C ) BBBB ( BBBB ILE 204 C ) 204 ( BBBB ILE 204 C ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ASP 205 N ) 1895.0 ( BBBB ASP 205 N ) BBBB ( BBBB ASP 205 N ) 205 ( BBBB ASP 205 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 205 C ) BBBB ( BBBB ASP 205 C ) 205 ( BBBB ASP 205 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASN 206 N ) 1904.0 ( BBBB ASN 206 N ) BBBB ( BBBB ASN 206 N ) 206 ( BBBB ASN 206 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 206 C ) BBBB ( BBBB ASN 206 C ) 206 ( BBBB ASN 206 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB GLU 207 N ) 1915.0 ( BBBB GLU 207 N ) BBBB ( BBBB GLU 207 N ) 207 ( BBBB GLU 207 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 207 C ) BBBB ( BBBB GLU 207 C ) 207 ( BBBB GLU 207 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB ALA 208 N ) 1925.0 ( BBBB ALA 208 N ) BBBB ( BBBB ALA 208 N ) 208 ( BBBB ALA 208 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 208 C ) BBBB ( BBBB ALA 208 C ) 208 ( BBBB ALA 208 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB LEU 209 N ) 1931.0 ( BBBB LEU 209 N ) BBBB ( BBBB LEU 209 N ) 209 ( BBBB LEU 209 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 209 C ) BBBB ( BBBB LEU 209 C ) 209 ( BBBB LEU 209 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB TYR 210 N ) 1940.0 ( BBBB TYR 210 N ) BBBB ( BBBB TYR 210 N ) 210 ( BBBB TYR 210 N ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 210 C ) BBBB ( BBBB TYR 210 C ) 210 ( BBBB TYR 210 C ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB ASP 211 N ) 1954.0 ( BBBB ASP 211 N ) BBBB ( BBBB ASP 211 N ) 211 ( BBBB ASP 211 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 211 C ) BBBB ( BBBB ASP 211 C ) 211 ( BBBB ASP 211 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ILE 212 N ) 1963.0 ( BBBB ILE 212 N ) BBBB ( BBBB ILE 212 N ) 212 ( BBBB ILE 212 N ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 212 C ) BBBB ( BBBB ILE 212 C ) 212 ( BBBB ILE 212 C ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB CYS 213 N ) 1972.0 ( BBBB CYS 213 N ) BBBB ( BBBB CYS 213 N ) 213 ( BBBB CYS 213 N ) CYS SHOW: sum over selected elements = 1.000000 ( BBBB CYS 213 C ) BBBB ( BBBB CYS 213 C ) 213 ( BBBB CYS 213 C ) CYS SHOW: sum over selected elements = 1.000000 ( BBBB PHE 214 N ) 1979.0 ( BBBB PHE 214 N ) BBBB ( BBBB PHE 214 N ) 214 ( BBBB PHE 214 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 214 C ) BBBB ( BBBB PHE 214 C ) 214 ( BBBB PHE 214 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB ARG 215 N ) 1991.0 ( BBBB ARG 215 N ) BBBB ( BBBB ARG 215 N ) 215 ( BBBB ARG 215 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 215 C ) BBBB ( BBBB ARG 215 C ) 215 ( BBBB ARG 215 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB THR 216 N ) 2008.0 ( BBBB THR 216 N ) BBBB ( BBBB THR 216 N ) 216 ( BBBB THR 216 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 216 C ) BBBB ( BBBB THR 216 C ) 216 ( BBBB THR 216 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB LEU 217 N ) 2017.0 ( BBBB LEU 217 N ) BBBB ( BBBB LEU 217 N ) 217 ( BBBB LEU 217 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 217 C ) BBBB ( BBBB LEU 217 C ) 217 ( BBBB LEU 217 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LYS 218 N ) 2026.0 ( BBBB LYS 218 N ) BBBB ( BBBB LYS 218 N ) 218 ( BBBB LYS 218 N ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB LYS 218 C ) BBBB ( BBBB LYS 218 C ) 218 ( BBBB LYS 218 C ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB LEU 219 N ) 2039.0 ( BBBB LEU 219 N ) BBBB ( BBBB LEU 219 N ) 219 ( BBBB LEU 219 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 219 C ) BBBB ( BBBB LEU 219 C ) 219 ( BBBB LEU 219 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB THR 220 N ) 2048.0 ( BBBB THR 220 N ) BBBB ( BBBB THR 220 N ) 220 ( BBBB THR 220 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 220 C ) BBBB ( BBBB THR 220 C ) 220 ( BBBB THR 220 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 221 N ) 2057.0 ( BBBB THR 221 N ) BBBB ( BBBB THR 221 N ) 221 ( BBBB THR 221 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 221 C ) BBBB ( BBBB THR 221 C ) 221 ( BBBB THR 221 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB PRO 222 N ) 2066.0 ( BBBB PRO 222 N ) BBBB ( BBBB PRO 222 N ) 222 ( BBBB PRO 222 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 222 C ) BBBB ( BBBB PRO 222 C ) 222 ( BBBB PRO 222 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB THR 223 N ) 2073.0 ( BBBB THR 223 N ) BBBB ( BBBB THR 223 N ) 223 ( BBBB THR 223 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 223 C ) BBBB ( BBBB THR 223 C ) 223 ( BBBB THR 223 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 224 N ) 2082.0 ( BBBB TYR 224 N ) BBBB ( BBBB TYR 224 N ) 224 ( BBBB TYR 224 N ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 224 C ) BBBB ( BBBB TYR 224 C ) 224 ( BBBB TYR 224 C ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB GLY 225 N ) 2096.0 ( BBBB GLY 225 N ) BBBB ( BBBB GLY 225 N ) 225 ( BBBB GLY 225 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 225 C ) BBBB ( BBBB GLY 225 C ) 225 ( BBBB GLY 225 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB ASP 226 N ) 2101.0 ( BBBB ASP 226 N ) BBBB ( BBBB ASP 226 N ) 226 ( BBBB ASP 226 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 226 C ) BBBB ( BBBB ASP 226 C ) 226 ( BBBB ASP 226 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB LEU 227 N ) 2110.0 ( BBBB LEU 227 N ) BBBB ( BBBB LEU 227 N ) 227 ( BBBB LEU 227 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 227 C ) BBBB ( BBBB LEU 227 C ) 227 ( BBBB LEU 227 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB ASN 228 N ) 2119.0 ( BBBB ASN 228 N ) BBBB ( BBBB ASN 228 N ) 228 ( BBBB ASN 228 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 228 C ) BBBB ( BBBB ASN 228 C ) 228 ( BBBB ASN 228 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB HIS 229 N ) 2130.0 ( BBBB HIS 229 N ) BBBB ( BBBB HIS 229 N ) 229 ( BBBB HIS 229 N ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB HIS 229 C ) BBBB ( BBBB HIS 229 C ) 229 ( BBBB HIS 229 C ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB LEU 230 N ) 2143.0 ( BBBB LEU 230 N ) BBBB ( BBBB LEU 230 N ) 230 ( BBBB LEU 230 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 230 C ) BBBB ( BBBB LEU 230 C ) 230 ( BBBB LEU 230 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB VAL 231 N ) 2152.0 ( BBBB VAL 231 N ) BBBB ( BBBB VAL 231 N ) 231 ( BBBB VAL 231 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 231 C ) BBBB ( BBBB VAL 231 C ) 231 ( BBBB VAL 231 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB SER 232 N ) 2160.0 ( BBBB SER 232 N ) BBBB ( BBBB SER 232 N ) 232 ( BBBB SER 232 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 232 C ) BBBB ( BBBB SER 232 C ) 232 ( BBBB SER 232 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB ALA 233 N ) 2168.0 ( BBBB ALA 233 N ) BBBB ( BBBB ALA 233 N ) 233 ( BBBB ALA 233 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 233 C ) BBBB ( BBBB ALA 233 C ) 233 ( BBBB ALA 233 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB THR 234 N ) 2174.0 ( BBBB THR 234 N ) BBBB ( BBBB THR 234 N ) 234 ( BBBB THR 234 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 234 C ) BBBB ( BBBB THR 234 C ) 234 ( BBBB THR 234 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB MET 235 N ) 2183.0 ( BBBB MET 235 N ) BBBB ( BBBB MET 235 N ) 235 ( BBBB MET 235 N ) MET SHOW: sum over selected elements = 1.000000 ( BBBB MET 235 C ) BBBB ( BBBB MET 235 C ) 235 ( BBBB MET 235 C ) MET SHOW: sum over selected elements = 1.000000 ( BBBB SER 236 N ) 2192.0 ( BBBB SER 236 N ) BBBB ( BBBB SER 236 N ) 236 ( BBBB SER 236 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 236 C ) BBBB ( BBBB SER 236 C ) 236 ( BBBB SER 236 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB GLY 237 N ) 2200.0 ( BBBB GLY 237 N ) BBBB ( BBBB GLY 237 N ) 237 ( BBBB GLY 237 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 237 C ) BBBB ( BBBB GLY 237 C ) 237 ( BBBB GLY 237 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB VAL 238 N ) 2205.0 ( BBBB VAL 238 N ) BBBB ( BBBB VAL 238 N ) 238 ( BBBB VAL 238 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 238 C ) BBBB ( BBBB VAL 238 C ) 238 ( BBBB VAL 238 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB THR 239 N ) 2213.0 ( BBBB THR 239 N ) BBBB ( BBBB THR 239 N ) 239 ( BBBB THR 239 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 239 C ) BBBB ( BBBB THR 239 C ) 239 ( BBBB THR 239 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 240 N ) 2222.0 ( BBBB THR 240 N ) BBBB ( BBBB THR 240 N ) 240 ( BBBB THR 240 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 240 C ) BBBB ( BBBB THR 240 C ) 240 ( BBBB THR 240 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB CYS 241 N ) 2231.0 ( BBBB CYS 241 N ) BBBB ( BBBB CYS 241 N ) 241 ( BBBB CYS 241 N ) CYS SHOW: sum over selected elements = 1.000000 ( BBBB CYS 241 C ) BBBB ( BBBB CYS 241 C ) 241 ( BBBB CYS 241 C ) CYS SHOW: sum over selected elements = 1.000000 ( BBBB LEU 242 N ) 2238.0 ( BBBB LEU 242 N ) BBBB ( BBBB LEU 242 N ) 242 ( BBBB LEU 242 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 242 C ) BBBB ( BBBB LEU 242 C ) 242 ( BBBB LEU 242 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB ARG 243 N ) 2247.0 ( BBBB ARG 243 N ) BBBB ( BBBB ARG 243 N ) 243 ( BBBB ARG 243 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 243 C ) BBBB ( BBBB ARG 243 C ) 243 ( BBBB ARG 243 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB PHE 244 N ) 2264.0 ( BBBB PHE 244 N ) BBBB ( BBBB PHE 244 N ) 244 ( BBBB PHE 244 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 244 C ) BBBB ( BBBB PHE 244 C ) 244 ( BBBB PHE 244 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PRO 245 N ) 2276.0 ( BBBB PRO 245 N ) BBBB ( BBBB PRO 245 N ) 245 ( BBBB PRO 245 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 245 C ) BBBB ( BBBB PRO 245 C ) 245 ( BBBB PRO 245 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB GLY 246 N ) 2283.0 ( BBBB GLY 246 N ) BBBB ( BBBB GLY 246 N ) 246 ( BBBB GLY 246 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 246 C ) BBBB ( BBBB GLY 246 C ) 246 ( BBBB GLY 246 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLN 247 N ) 2288.0 ( BBBB GLN 247 N ) BBBB ( BBBB GLN 247 N ) 247 ( BBBB GLN 247 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 247 C ) BBBB ( BBBB GLN 247 C ) 247 ( BBBB GLN 247 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB LEU 248 N ) 2300.0 ( BBBB LEU 248 N ) BBBB ( BBBB LEU 248 N ) 248 ( BBBB LEU 248 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 248 C ) BBBB ( BBBB LEU 248 C ) 248 ( BBBB LEU 248 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB ASN 249 N ) 2309.0 ( BBBB ASN 249 N ) BBBB ( BBBB ASN 249 N ) 249 ( BBBB ASN 249 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 249 C ) BBBB ( BBBB ASN 249 C ) 249 ( BBBB ASN 249 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ALA 250 N ) 2320.0 ( BBBB ALA 250 N ) BBBB ( BBBB ALA 250 N ) 250 ( BBBB ALA 250 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 250 C ) BBBB ( BBBB ALA 250 C ) 250 ( BBBB ALA 250 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ASP 251 N ) 2326.0 ( BBBB ASP 251 N ) BBBB ( BBBB ASP 251 N ) 251 ( BBBB ASP 251 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 251 C ) BBBB ( BBBB ASP 251 C ) 251 ( BBBB ASP 251 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB LEU 252 N ) 2335.0 ( BBBB LEU 252 N ) BBBB ( BBBB LEU 252 N ) 252 ( BBBB LEU 252 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 252 C ) BBBB ( BBBB LEU 252 C ) 252 ( BBBB LEU 252 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB ARG 253 N ) 2344.0 ( BBBB ARG 253 N ) BBBB ( BBBB ARG 253 N ) 253 ( BBBB ARG 253 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 253 C ) BBBB ( BBBB ARG 253 C ) 253 ( BBBB ARG 253 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB LYS 254 N ) 2361.0 ( BBBB LYS 254 N ) BBBB ( BBBB LYS 254 N ) 254 ( BBBB LYS 254 N ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB LYS 254 C ) BBBB ( BBBB LYS 254 C ) 254 ( BBBB LYS 254 C ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB LEU 255 N ) 2374.0 ( BBBB LEU 255 N ) BBBB ( BBBB LEU 255 N ) 255 ( BBBB LEU 255 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 255 C ) BBBB ( BBBB LEU 255 C ) 255 ( BBBB LEU 255 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB ALA 256 N ) 2383.0 ( BBBB ALA 256 N ) BBBB ( BBBB ALA 256 N ) 256 ( BBBB ALA 256 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 256 C ) BBBB ( BBBB ALA 256 C ) 256 ( BBBB ALA 256 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB VAL 257 N ) 2389.0 ( BBBB VAL 257 N ) BBBB ( BBBB VAL 257 N ) 257 ( BBBB VAL 257 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 257 C ) BBBB ( BBBB VAL 257 C ) 257 ( BBBB VAL 257 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB ASN 258 N ) 2397.0 ( BBBB ASN 258 N ) BBBB ( BBBB ASN 258 N ) 258 ( BBBB ASN 258 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 258 C ) BBBB ( BBBB ASN 258 C ) 258 ( BBBB ASN 258 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB MET 259 N ) 2408.0 ( BBBB MET 259 N ) BBBB ( BBBB MET 259 N ) 259 ( BBBB MET 259 N ) MET SHOW: sum over selected elements = 1.000000 ( BBBB MET 259 C ) BBBB ( BBBB MET 259 C ) 259 ( BBBB MET 259 C ) MET SHOW: sum over selected elements = 1.000000 ( BBBB VAL 260 N ) 2417.0 ( BBBB VAL 260 N ) BBBB ( BBBB VAL 260 N ) 260 ( BBBB VAL 260 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 260 C ) BBBB ( BBBB VAL 260 C ) 260 ( BBBB VAL 260 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB PRO 261 N ) 2425.0 ( BBBB PRO 261 N ) BBBB ( BBBB PRO 261 N ) 261 ( BBBB PRO 261 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 261 C ) BBBB ( BBBB PRO 261 C ) 261 ( BBBB PRO 261 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PHE 262 N ) 2432.0 ( BBBB PHE 262 N ) BBBB ( BBBB PHE 262 N ) 262 ( BBBB PHE 262 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 262 C ) BBBB ( BBBB PHE 262 C ) 262 ( BBBB PHE 262 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PRO 263 N ) 2444.0 ( BBBB PRO 263 N ) BBBB ( BBBB PRO 263 N ) 263 ( BBBB PRO 263 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 263 C ) BBBB ( BBBB PRO 263 C ) 263 ( BBBB PRO 263 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB ARG 264 N ) 2451.0 ( BBBB ARG 264 N ) BBBB ( BBBB ARG 264 N ) 264 ( BBBB ARG 264 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 264 C ) BBBB ( BBBB ARG 264 C ) 264 ( BBBB ARG 264 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB LEU 265 N ) 2468.0 ( BBBB LEU 265 N ) BBBB ( BBBB LEU 265 N ) 265 ( BBBB LEU 265 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 265 C ) BBBB ( BBBB LEU 265 C ) 265 ( BBBB LEU 265 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB HIS 266 N ) 2477.0 ( BBBB HIS 266 N ) BBBB ( BBBB HIS 266 N ) 266 ( BBBB HIS 266 N ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB HIS 266 C ) BBBB ( BBBB HIS 266 C ) 266 ( BBBB HIS 266 C ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB PHE 267 N ) 2490.0 ( BBBB PHE 267 N ) BBBB ( BBBB PHE 267 N ) 267 ( BBBB PHE 267 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 267 C ) BBBB ( BBBB PHE 267 C ) 267 ( BBBB PHE 267 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 268 N ) 2502.0 ( BBBB PHE 268 N ) BBBB ( BBBB PHE 268 N ) 268 ( BBBB PHE 268 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 268 C ) BBBB ( BBBB PHE 268 C ) 268 ( BBBB PHE 268 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB MET 269 N ) 2514.0 ( BBBB MET 269 N ) BBBB ( BBBB MET 269 N ) 269 ( BBBB MET 269 N ) MET SHOW: sum over selected elements = 1.000000 ( BBBB MET 269 C ) BBBB ( BBBB MET 269 C ) 269 ( BBBB MET 269 C ) MET SHOW: sum over selected elements = 1.000000 ( BBBB PRO 270 N ) 2523.0 ( BBBB PRO 270 N ) BBBB ( BBBB PRO 270 N ) 270 ( BBBB PRO 270 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 270 C ) BBBB ( BBBB PRO 270 C ) 270 ( BBBB PRO 270 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB GLY 271 N ) 2530.0 ( BBBB GLY 271 N ) BBBB ( BBBB GLY 271 N ) 271 ( BBBB GLY 271 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 271 C ) BBBB ( BBBB GLY 271 C ) 271 ( BBBB GLY 271 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB PHE 272 N ) 2535.0 ( BBBB PHE 272 N ) BBBB ( BBBB PHE 272 N ) 272 ( BBBB PHE 272 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 272 C ) BBBB ( BBBB PHE 272 C ) 272 ( BBBB PHE 272 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB ALA 273 N ) 2547.0 ( BBBB ALA 273 N ) BBBB ( BBBB ALA 273 N ) 273 ( BBBB ALA 273 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 273 C ) BBBB ( BBBB ALA 273 C ) 273 ( BBBB ALA 273 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB PRO 274 N ) 2553.0 ( BBBB PRO 274 N ) BBBB ( BBBB PRO 274 N ) 274 ( BBBB PRO 274 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 274 C ) BBBB ( BBBB PRO 274 C ) 274 ( BBBB PRO 274 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB LEU 275 N ) 2560.0 ( BBBB LEU 275 N ) BBBB ( BBBB LEU 275 N ) 275 ( BBBB LEU 275 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 275 C ) BBBB ( BBBB LEU 275 C ) 275 ( BBBB LEU 275 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB THR 276 N ) 2569.0 ( BBBB THR 276 N ) BBBB ( BBBB THR 276 N ) 276 ( BBBB THR 276 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 276 C ) BBBB ( BBBB THR 276 C ) 276 ( BBBB THR 276 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB SER 277 N ) 2578.0 ( BBBB SER 277 N ) BBBB ( BBBB SER 277 N ) 277 ( BBBB SER 277 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 277 C ) BBBB ( BBBB SER 277 C ) 277 ( BBBB SER 277 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB ARG 278 N ) 2586.0 ( BBBB ARG 278 N ) BBBB ( BBBB ARG 278 N ) 278 ( BBBB ARG 278 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 278 C ) BBBB ( BBBB ARG 278 C ) 278 ( BBBB ARG 278 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB GLY 279 N ) 2603.0 ( BBBB GLY 279 N ) BBBB ( BBBB GLY 279 N ) 279 ( BBBB GLY 279 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 279 C ) BBBB ( BBBB GLY 279 C ) 279 ( BBBB GLY 279 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB SER 280 N ) 2608.0 ( BBBB SER 280 N ) BBBB ( BBBB SER 280 N ) 280 ( BBBB SER 280 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 280 C ) BBBB ( BBBB SER 280 C ) 280 ( BBBB SER 280 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB GLN 281 N ) 2616.0 ( BBBB GLN 281 N ) BBBB ( BBBB GLN 281 N ) 281 ( BBBB GLN 281 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 281 C ) BBBB ( BBBB GLN 281 C ) 281 ( BBBB GLN 281 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 282 N ) 2628.0 ( BBBB GLN 282 N ) BBBB ( BBBB GLN 282 N ) 282 ( BBBB GLN 282 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 282 C ) BBBB ( BBBB GLN 282 C ) 282 ( BBBB GLN 282 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB TYR 283 N ) 2640.0 ( BBBB TYR 283 N ) BBBB ( BBBB TYR 283 N ) 283 ( BBBB TYR 283 N ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 283 C ) BBBB ( BBBB TYR 283 C ) 283 ( BBBB TYR 283 C ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB ARG 284 N ) 2654.0 ( BBBB ARG 284 N ) BBBB ( BBBB ARG 284 N ) 284 ( BBBB ARG 284 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 284 C ) BBBB ( BBBB ARG 284 C ) 284 ( BBBB ARG 284 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ALA 285 N ) 2671.0 ( BBBB ALA 285 N ) BBBB ( BBBB ALA 285 N ) 285 ( BBBB ALA 285 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 285 C ) BBBB ( BBBB ALA 285 C ) 285 ( BBBB ALA 285 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB LEU 286 N ) 2677.0 ( BBBB LEU 286 N ) BBBB ( BBBB LEU 286 N ) 286 ( BBBB LEU 286 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 286 C ) BBBB ( BBBB LEU 286 C ) 286 ( BBBB LEU 286 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB THR 287 N ) 2686.0 ( BBBB THR 287 N ) BBBB ( BBBB THR 287 N ) 287 ( BBBB THR 287 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 287 C ) BBBB ( BBBB THR 287 C ) 287 ( BBBB THR 287 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB VAL 288 N ) 2695.0 ( BBBB VAL 288 N ) BBBB ( BBBB VAL 288 N ) 288 ( BBBB VAL 288 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 288 C ) BBBB ( BBBB VAL 288 C ) 288 ( BBBB VAL 288 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB PRO 289 N ) 2703.0 ( BBBB PRO 289 N ) BBBB ( BBBB PRO 289 N ) 289 ( BBBB PRO 289 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 289 C ) BBBB ( BBBB PRO 289 C ) 289 ( BBBB PRO 289 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB GLU 290 N ) 2710.0 ( BBBB GLU 290 N ) BBBB ( BBBB GLU 290 N ) 290 ( BBBB GLU 290 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 290 C ) BBBB ( BBBB GLU 290 C ) 290 ( BBBB GLU 290 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 291 N ) 2720.0 ( BBBB LEU 291 N ) BBBB ( BBBB LEU 291 N ) 291 ( BBBB LEU 291 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 291 C ) BBBB ( BBBB LEU 291 C ) 291 ( BBBB LEU 291 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB THR 292 N ) 2729.0 ( BBBB THR 292 N ) BBBB ( BBBB THR 292 N ) 292 ( BBBB THR 292 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 292 C ) BBBB ( BBBB THR 292 C ) 292 ( BBBB THR 292 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB GLN 293 N ) 2738.0 ( BBBB GLN 293 N ) BBBB ( BBBB GLN 293 N ) 293 ( BBBB GLN 293 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 293 C ) BBBB ( BBBB GLN 293 C ) 293 ( BBBB GLN 293 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 294 N ) 2750.0 ( BBBB GLN 294 N ) BBBB ( BBBB GLN 294 N ) 294 ( BBBB GLN 294 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 294 C ) BBBB ( BBBB GLN 294 C ) 294 ( BBBB GLN 294 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB MET 295 N ) 2762.0 ( BBBB MET 295 N ) BBBB ( BBBB MET 295 N ) 295 ( BBBB MET 295 N ) MET SHOW: sum over selected elements = 1.000000 ( BBBB MET 295 C ) BBBB ( BBBB MET 295 C ) 295 ( BBBB MET 295 C ) MET SHOW: sum over selected elements = 1.000000 ( BBBB PHE 296 N ) 2771.0 ( BBBB PHE 296 N ) BBBB ( BBBB PHE 296 N ) 296 ( BBBB PHE 296 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 296 C ) BBBB ( BBBB PHE 296 C ) 296 ( BBBB PHE 296 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB ASP 297 N ) 2783.0 ( BBBB ASP 297 N ) BBBB ( BBBB ASP 297 N ) 297 ( BBBB ASP 297 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 297 C ) BBBB ( BBBB ASP 297 C ) 297 ( BBBB ASP 297 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ALA 298 N ) 2792.0 ( BBBB ALA 298 N ) BBBB ( BBBB ALA 298 N ) 298 ( BBBB ALA 298 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 298 C ) BBBB ( BBBB ALA 298 C ) 298 ( BBBB ALA 298 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB LYS 299 N ) 2798.0 ( BBBB LYS 299 N ) BBBB ( BBBB LYS 299 N ) 299 ( BBBB LYS 299 N ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB LYS 299 C ) BBBB ( BBBB LYS 299 C ) 299 ( BBBB LYS 299 C ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB ASN 300 N ) 2811.0 ( BBBB ASN 300 N ) BBBB ( BBBB ASN 300 N ) 300 ( BBBB ASN 300 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 300 C ) BBBB ( BBBB ASN 300 C ) 300 ( BBBB ASN 300 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB MET 301 N ) 2822.0 ( BBBB MET 301 N ) BBBB ( BBBB MET 301 N ) 301 ( BBBB MET 301 N ) MET SHOW: sum over selected elements = 1.000000 ( BBBB MET 301 C ) BBBB ( BBBB MET 301 C ) 301 ( BBBB MET 301 C ) MET SHOW: sum over selected elements = 1.000000 ( BBBB MET 302 N ) 2831.0 ( BBBB MET 302 N ) BBBB ( BBBB MET 302 N ) 302 ( BBBB MET 302 N ) MET SHOW: sum over selected elements = 1.000000 ( BBBB MET 302 C ) BBBB ( BBBB MET 302 C ) 302 ( BBBB MET 302 C ) MET SHOW: sum over selected elements = 1.000000 ( BBBB ALA 303 N ) 2840.0 ( BBBB ALA 303 N ) BBBB ( BBBB ALA 303 N ) 303 ( BBBB ALA 303 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 303 C ) BBBB ( BBBB ALA 303 C ) 303 ( BBBB ALA 303 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 304 N ) 2846.0 ( BBBB ALA 304 N ) BBBB ( BBBB ALA 304 N ) 304 ( BBBB ALA 304 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 304 C ) BBBB ( BBBB ALA 304 C ) 304 ( BBBB ALA 304 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB CYS 305 N ) 2852.0 ( BBBB CYS 305 N ) BBBB ( BBBB CYS 305 N ) 305 ( BBBB CYS 305 N ) CYS SHOW: sum over selected elements = 1.000000 ( BBBB CYS 305 C ) BBBB ( BBBB CYS 305 C ) 305 ( BBBB CYS 305 C ) CYS SHOW: sum over selected elements = 1.000000 ( BBBB ASP 306 N ) 2859.0 ( BBBB ASP 306 N ) BBBB ( BBBB ASP 306 N ) 306 ( BBBB ASP 306 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 306 C ) BBBB ( BBBB ASP 306 C ) 306 ( BBBB ASP 306 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB PRO 307 N ) 2868.0 ( BBBB PRO 307 N ) BBBB ( BBBB PRO 307 N ) 307 ( BBBB PRO 307 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 307 C ) BBBB ( BBBB PRO 307 C ) 307 ( BBBB PRO 307 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB ARG 308 N ) 2875.0 ( BBBB ARG 308 N ) BBBB ( BBBB ARG 308 N ) 308 ( BBBB ARG 308 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 308 C ) BBBB ( BBBB ARG 308 C ) 308 ( BBBB ARG 308 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB HIS 309 N ) 2892.0 ( BBBB HIS 309 N ) BBBB ( BBBB HIS 309 N ) 309 ( BBBB HIS 309 N ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB HIS 309 C ) BBBB ( BBBB HIS 309 C ) 309 ( BBBB HIS 309 C ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB GLY 310 N ) 2905.0 ( BBBB GLY 310 N ) BBBB ( BBBB GLY 310 N ) 310 ( BBBB GLY 310 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 310 C ) BBBB ( BBBB GLY 310 C ) 310 ( BBBB GLY 310 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB ARG 311 N ) 2910.0 ( BBBB ARG 311 N ) BBBB ( BBBB ARG 311 N ) 311 ( BBBB ARG 311 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 311 C ) BBBB ( BBBB ARG 311 C ) 311 ( BBBB ARG 311 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB TYR 312 N ) 2927.0 ( BBBB TYR 312 N ) BBBB ( BBBB TYR 312 N ) 312 ( BBBB TYR 312 N ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 312 C ) BBBB ( BBBB TYR 312 C ) 312 ( BBBB TYR 312 C ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB LEU 313 N ) 2941.0 ( BBBB LEU 313 N ) BBBB ( BBBB LEU 313 N ) 313 ( BBBB LEU 313 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 313 C ) BBBB ( BBBB LEU 313 C ) 313 ( BBBB LEU 313 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB THR 314 N ) 2950.0 ( BBBB THR 314 N ) BBBB ( BBBB THR 314 N ) 314 ( BBBB THR 314 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 314 C ) BBBB ( BBBB THR 314 C ) 314 ( BBBB THR 314 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB VAL 315 N ) 2959.0 ( BBBB VAL 315 N ) BBBB ( BBBB VAL 315 N ) 315 ( BBBB VAL 315 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 315 C ) BBBB ( BBBB VAL 315 C ) 315 ( BBBB VAL 315 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB ALA 316 N ) 2967.0 ( BBBB ALA 316 N ) BBBB ( BBBB ALA 316 N ) 316 ( BBBB ALA 316 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 316 C ) BBBB ( BBBB ALA 316 C ) 316 ( BBBB ALA 316 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 317 N ) 2973.0 ( BBBB ALA 317 N ) BBBB ( BBBB ALA 317 N ) 317 ( BBBB ALA 317 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 317 C ) BBBB ( BBBB ALA 317 C ) 317 ( BBBB ALA 317 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB VAL 318 N ) 2979.0 ( BBBB VAL 318 N ) BBBB ( BBBB VAL 318 N ) 318 ( BBBB VAL 318 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 318 C ) BBBB ( BBBB VAL 318 C ) 318 ( BBBB VAL 318 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB PHE 319 N ) 2987.0 ( BBBB PHE 319 N ) BBBB ( BBBB PHE 319 N ) 319 ( BBBB PHE 319 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 319 C ) BBBB ( BBBB PHE 319 C ) 319 ( BBBB PHE 319 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB ARG 320 N ) 2999.0 ( BBBB ARG 320 N ) BBBB ( BBBB ARG 320 N ) 320 ( BBBB ARG 320 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 320 C ) BBBB ( BBBB ARG 320 C ) 320 ( BBBB ARG 320 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB GLY 321 N ) 3016.0 ( BBBB GLY 321 N ) BBBB ( BBBB GLY 321 N ) 321 ( BBBB GLY 321 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 321 C ) BBBB ( BBBB GLY 321 C ) 321 ( BBBB GLY 321 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB ARG 322 N ) 3021.0 ( BBBB ARG 322 N ) BBBB ( BBBB ARG 322 N ) 322 ( BBBB ARG 322 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 322 C ) BBBB ( BBBB ARG 322 C ) 322 ( BBBB ARG 322 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB MET 323 N ) 3038.0 ( BBBB MET 323 N ) BBBB ( BBBB MET 323 N ) 323 ( BBBB MET 323 N ) MET SHOW: sum over selected elements = 1.000000 ( BBBB MET 323 C ) BBBB ( BBBB MET 323 C ) 323 ( BBBB MET 323 C ) MET SHOW: sum over selected elements = 1.000000 ( BBBB SER 324 N ) 3047.0 ( BBBB SER 324 N ) BBBB ( BBBB SER 324 N ) 324 ( BBBB SER 324 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 324 C ) BBBB ( BBBB SER 324 C ) 324 ( BBBB SER 324 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB MET 325 N ) 3055.0 ( BBBB MET 325 N ) BBBB ( BBBB MET 325 N ) 325 ( BBBB MET 325 N ) MET SHOW: sum over selected elements = 1.000000 ( BBBB MET 325 C ) BBBB ( BBBB MET 325 C ) 325 ( BBBB MET 325 C ) MET SHOW: sum over selected elements = 1.000000 ( BBBB LYS 326 N ) 3064.0 ( BBBB LYS 326 N ) BBBB ( BBBB LYS 326 N ) 326 ( BBBB LYS 326 N ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB LYS 326 C ) BBBB ( BBBB LYS 326 C ) 326 ( BBBB LYS 326 C ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB GLU 327 N ) 3077.0 ( BBBB GLU 327 N ) BBBB ( BBBB GLU 327 N ) 327 ( BBBB GLU 327 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 327 C ) BBBB ( BBBB GLU 327 C ) 327 ( BBBB GLU 327 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB VAL 328 N ) 3087.0 ( BBBB VAL 328 N ) BBBB ( BBBB VAL 328 N ) 328 ( BBBB VAL 328 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 328 C ) BBBB ( BBBB VAL 328 C ) 328 ( BBBB VAL 328 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB ASP 329 N ) 3095.0 ( BBBB ASP 329 N ) BBBB ( BBBB ASP 329 N ) 329 ( BBBB ASP 329 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 329 C ) BBBB ( BBBB ASP 329 C ) 329 ( BBBB ASP 329 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB GLU 330 N ) 3104.0 ( BBBB GLU 330 N ) BBBB ( BBBB GLU 330 N ) 330 ( BBBB GLU 330 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 330 C ) BBBB ( BBBB GLU 330 C ) 330 ( BBBB GLU 330 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLN 331 N ) 3114.0 ( BBBB GLN 331 N ) BBBB ( BBBB GLN 331 N ) 331 ( BBBB GLN 331 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 331 C ) BBBB ( BBBB GLN 331 C ) 331 ( BBBB GLN 331 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB MET 332 N ) 3126.0 ( BBBB MET 332 N ) BBBB ( BBBB MET 332 N ) 332 ( BBBB MET 332 N ) MET SHOW: sum over selected elements = 1.000000 ( BBBB MET 332 C ) BBBB ( BBBB MET 332 C ) 332 ( BBBB MET 332 C ) MET SHOW: sum over selected elements = 1.000000 ( BBBB LEU 333 N ) 3135.0 ( BBBB LEU 333 N ) BBBB ( BBBB LEU 333 N ) 333 ( BBBB LEU 333 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 333 C ) BBBB ( BBBB LEU 333 C ) 333 ( BBBB LEU 333 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB ASN 334 N ) 3144.0 ( BBBB ASN 334 N ) BBBB ( BBBB ASN 334 N ) 334 ( BBBB ASN 334 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 334 C ) BBBB ( BBBB ASN 334 C ) 334 ( BBBB ASN 334 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB VAL 335 N ) 3155.0 ( BBBB VAL 335 N ) BBBB ( BBBB VAL 335 N ) 335 ( BBBB VAL 335 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 335 C ) BBBB ( BBBB VAL 335 C ) 335 ( BBBB VAL 335 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB GLN 336 N ) 3163.0 ( BBBB GLN 336 N ) BBBB ( BBBB GLN 336 N ) 336 ( BBBB GLN 336 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 336 C ) BBBB ( BBBB GLN 336 C ) 336 ( BBBB GLN 336 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 337 N ) 3175.0 ( BBBB ASN 337 N ) BBBB ( BBBB ASN 337 N ) 337 ( BBBB ASN 337 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 337 C ) BBBB ( BBBB ASN 337 C ) 337 ( BBBB ASN 337 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB LYS 338 N ) 3186.0 ( BBBB LYS 338 N ) BBBB ( BBBB LYS 338 N ) 338 ( BBBB LYS 338 N ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB LYS 338 C ) BBBB ( BBBB LYS 338 C ) 338 ( BBBB LYS 338 C ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB ASN 339 N ) 3199.0 ( BBBB ASN 339 N ) BBBB ( BBBB ASN 339 N ) 339 ( BBBB ASN 339 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 339 C ) BBBB ( BBBB ASN 339 C ) 339 ( BBBB ASN 339 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB SER 340 N ) 3210.0 ( BBBB SER 340 N ) BBBB ( BBBB SER 340 N ) 340 ( BBBB SER 340 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 340 C ) BBBB ( BBBB SER 340 C ) 340 ( BBBB SER 340 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 341 N ) 3218.0 ( BBBB SER 341 N ) BBBB ( BBBB SER 341 N ) 341 ( BBBB SER 341 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 341 C ) BBBB ( BBBB SER 341 C ) 341 ( BBBB SER 341 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB TYR 342 N ) 3226.0 ( BBBB TYR 342 N ) BBBB ( BBBB TYR 342 N ) 342 ( BBBB TYR 342 N ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 342 C ) BBBB ( BBBB TYR 342 C ) 342 ( BBBB TYR 342 C ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB PHE 343 N ) 3240.0 ( BBBB PHE 343 N ) BBBB ( BBBB PHE 343 N ) 343 ( BBBB PHE 343 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 343 C ) BBBB ( BBBB PHE 343 C ) 343 ( BBBB PHE 343 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB VAL 344 N ) 3252.0 ( BBBB VAL 344 N ) BBBB ( BBBB VAL 344 N ) 344 ( BBBB VAL 344 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 344 C ) BBBB ( BBBB VAL 344 C ) 344 ( BBBB VAL 344 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB GLU 345 N ) 3260.0 ( BBBB GLU 345 N ) BBBB ( BBBB GLU 345 N ) 345 ( BBBB GLU 345 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 345 C ) BBBB ( BBBB GLU 345 C ) 345 ( BBBB GLU 345 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB TRP 346 N ) 3270.0 ( BBBB TRP 346 N ) BBBB ( BBBB TRP 346 N ) 346 ( BBBB TRP 346 N ) TRP SHOW: sum over selected elements = 1.000000 ( BBBB TRP 346 C ) BBBB ( BBBB TRP 346 C ) 346 ( BBBB TRP 346 C ) TRP SHOW: sum over selected elements = 1.000000 ( BBBB ILE 347 N ) 3286.0 ( BBBB ILE 347 N ) BBBB ( BBBB ILE 347 N ) 347 ( BBBB ILE 347 N ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 347 C ) BBBB ( BBBB ILE 347 C ) 347 ( BBBB ILE 347 C ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB PRO 348 N ) 3295.0 ( BBBB PRO 348 N ) BBBB ( BBBB PRO 348 N ) 348 ( BBBB PRO 348 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 348 C ) BBBB ( BBBB PRO 348 C ) 348 ( BBBB PRO 348 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB ASN 349 N ) 3302.0 ( BBBB ASN 349 N ) BBBB ( BBBB ASN 349 N ) 349 ( BBBB ASN 349 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 349 C ) BBBB ( BBBB ASN 349 C ) 349 ( BBBB ASN 349 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 350 N ) 3313.0 ( BBBB ASN 350 N ) BBBB ( BBBB ASN 350 N ) 350 ( BBBB ASN 350 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 350 C ) BBBB ( BBBB ASN 350 C ) 350 ( BBBB ASN 350 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB VAL 351 N ) 3324.0 ( BBBB VAL 351 N ) BBBB ( BBBB VAL 351 N ) 351 ( BBBB VAL 351 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 351 C ) BBBB ( BBBB VAL 351 C ) 351 ( BBBB VAL 351 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB LYS 352 N ) 3332.0 ( BBBB LYS 352 N ) BBBB ( BBBB LYS 352 N ) 352 ( BBBB LYS 352 N ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB LYS 352 C ) BBBB ( BBBB LYS 352 C ) 352 ( BBBB LYS 352 C ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB THR 353 N ) 3345.0 ( BBBB THR 353 N ) BBBB ( BBBB THR 353 N ) 353 ( BBBB THR 353 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 353 C ) BBBB ( BBBB THR 353 C ) 353 ( BBBB THR 353 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB ALA 354 N ) 3354.0 ( BBBB ALA 354 N ) BBBB ( BBBB ALA 354 N ) 354 ( BBBB ALA 354 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 354 C ) BBBB ( BBBB ALA 354 C ) 354 ( BBBB ALA 354 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB VAL 355 N ) 3360.0 ( BBBB VAL 355 N ) BBBB ( BBBB VAL 355 N ) 355 ( BBBB VAL 355 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 355 C ) BBBB ( BBBB VAL 355 C ) 355 ( BBBB VAL 355 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB CYS 356 N ) 3368.0 ( BBBB CYS 356 N ) BBBB ( BBBB CYS 356 N ) 356 ( BBBB CYS 356 N ) CYS SHOW: sum over selected elements = 1.000000 ( BBBB CYS 356 C ) BBBB ( BBBB CYS 356 C ) 356 ( BBBB CYS 356 C ) CYS SHOW: sum over selected elements = 1.000000 ( BBBB ASP 357 N ) 3375.0 ( BBBB ASP 357 N ) BBBB ( BBBB ASP 357 N ) 357 ( BBBB ASP 357 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 357 C ) BBBB ( BBBB ASP 357 C ) 357 ( BBBB ASP 357 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ILE 358 N ) 3384.0 ( BBBB ILE 358 N ) BBBB ( BBBB ILE 358 N ) 358 ( BBBB ILE 358 N ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 358 C ) BBBB ( BBBB ILE 358 C ) 358 ( BBBB ILE 358 C ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB PRO 359 N ) 3393.0 ( BBBB PRO 359 N ) BBBB ( BBBB PRO 359 N ) 359 ( BBBB PRO 359 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 359 C ) BBBB ( BBBB PRO 359 C ) 359 ( BBBB PRO 359 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 360 N ) 3400.0 ( BBBB PRO 360 N ) BBBB ( BBBB PRO 360 N ) 360 ( BBBB PRO 360 N ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB PRO 360 C ) BBBB ( BBBB PRO 360 C ) 360 ( BBBB PRO 360 C ) PRO SHOW: sum over selected elements = 1.000000 ( BBBB ARG 369 N ) 3407.0 ( BBBB ARG 369 N ) BBBB ( BBBB ARG 369 N ) 369 ( BBBB ARG 369 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 369 C ) BBBB ( BBBB ARG 369 C ) 369 ( BBBB ARG 369 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB GLY 370 N ) 3424.0 ( BBBB GLY 370 N ) BBBB ( BBBB GLY 370 N ) 370 ( BBBB GLY 370 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 370 C ) BBBB ( BBBB GLY 370 C ) 370 ( BBBB GLY 370 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB LEU 371 N ) 3429.0 ( BBBB LEU 371 N ) BBBB ( BBBB LEU 371 N ) 371 ( BBBB LEU 371 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 371 C ) BBBB ( BBBB LEU 371 C ) 371 ( BBBB LEU 371 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LYS 372 N ) 3438.0 ( BBBB LYS 372 N ) BBBB ( BBBB LYS 372 N ) 372 ( BBBB LYS 372 N ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB LYS 372 C ) BBBB ( BBBB LYS 372 C ) 372 ( BBBB LYS 372 C ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB MET 373 N ) 3451.0 ( BBBB MET 373 N ) BBBB ( BBBB MET 373 N ) 373 ( BBBB MET 373 N ) MET SHOW: sum over selected elements = 1.000000 ( BBBB MET 373 C ) BBBB ( BBBB MET 373 C ) 373 ( BBBB MET 373 C ) MET SHOW: sum over selected elements = 1.000000 ( BBBB SER 374 N ) 3460.0 ( BBBB SER 374 N ) BBBB ( BBBB SER 374 N ) 374 ( BBBB SER 374 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 374 C ) BBBB ( BBBB SER 374 C ) 374 ( BBBB SER 374 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB ALA 375 N ) 3468.0 ( BBBB ALA 375 N ) BBBB ( BBBB ALA 375 N ) 375 ( BBBB ALA 375 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 375 C ) BBBB ( BBBB ALA 375 C ) 375 ( BBBB ALA 375 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB THR 376 N ) 3474.0 ( BBBB THR 376 N ) BBBB ( BBBB THR 376 N ) 376 ( BBBB THR 376 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 376 C ) BBBB ( BBBB THR 376 C ) 376 ( BBBB THR 376 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB PHE 377 N ) 3483.0 ( BBBB PHE 377 N ) BBBB ( BBBB PHE 377 N ) 377 ( BBBB PHE 377 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 377 C ) BBBB ( BBBB PHE 377 C ) 377 ( BBBB PHE 377 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 378 N ) 3495.0 ( BBBB ILE 378 N ) BBBB ( BBBB ILE 378 N ) 378 ( BBBB ILE 378 N ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 378 C ) BBBB ( BBBB ILE 378 C ) 378 ( BBBB ILE 378 C ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB GLY 379 N ) 3504.0 ( BBBB GLY 379 N ) BBBB ( BBBB GLY 379 N ) 379 ( BBBB GLY 379 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 379 C ) BBBB ( BBBB GLY 379 C ) 379 ( BBBB GLY 379 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB ASN 380 N ) 3509.0 ( BBBB ASN 380 N ) BBBB ( BBBB ASN 380 N ) 380 ( BBBB ASN 380 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 380 C ) BBBB ( BBBB ASN 380 C ) 380 ( BBBB ASN 380 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB SER 381 N ) 3520.0 ( BBBB SER 381 N ) BBBB ( BBBB SER 381 N ) 381 ( BBBB SER 381 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 381 C ) BBBB ( BBBB SER 381 C ) 381 ( BBBB SER 381 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB THR 382 N ) 3528.0 ( BBBB THR 382 N ) BBBB ( BBBB THR 382 N ) 382 ( BBBB THR 382 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 382 C ) BBBB ( BBBB THR 382 C ) 382 ( BBBB THR 382 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB ALA 383 N ) 3537.0 ( BBBB ALA 383 N ) BBBB ( BBBB ALA 383 N ) 383 ( BBBB ALA 383 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 383 C ) BBBB ( BBBB ALA 383 C ) 383 ( BBBB ALA 383 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ILE 384 N ) 3543.0 ( BBBB ILE 384 N ) BBBB ( BBBB ILE 384 N ) 384 ( BBBB ILE 384 N ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 384 C ) BBBB ( BBBB ILE 384 C ) 384 ( BBBB ILE 384 C ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB GLN 385 N ) 3552.0 ( BBBB GLN 385 N ) BBBB ( BBBB GLN 385 N ) 385 ( BBBB GLN 385 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 385 C ) BBBB ( BBBB GLN 385 C ) 385 ( BBBB GLN 385 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLU 386 N ) 3564.0 ( BBBB GLU 386 N ) BBBB ( BBBB GLU 386 N ) 386 ( BBBB GLU 386 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 386 C ) BBBB ( BBBB GLU 386 C ) 386 ( BBBB GLU 386 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 387 N ) 3574.0 ( BBBB LEU 387 N ) BBBB ( BBBB LEU 387 N ) 387 ( BBBB LEU 387 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 387 C ) BBBB ( BBBB LEU 387 C ) 387 ( BBBB LEU 387 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB PHE 388 N ) 3583.0 ( BBBB PHE 388 N ) BBBB ( BBBB PHE 388 N ) 388 ( BBBB PHE 388 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 388 C ) BBBB ( BBBB PHE 388 C ) 388 ( BBBB PHE 388 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB LYS 389 N ) 3595.0 ( BBBB LYS 389 N ) BBBB ( BBBB LYS 389 N ) 389 ( BBBB LYS 389 N ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB LYS 389 C ) BBBB ( BBBB LYS 389 C ) 389 ( BBBB LYS 389 C ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB ARG 390 N ) 3608.0 ( BBBB ARG 390 N ) BBBB ( BBBB ARG 390 N ) 390 ( BBBB ARG 390 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 390 C ) BBBB ( BBBB ARG 390 C ) 390 ( BBBB ARG 390 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ILE 391 N ) 3625.0 ( BBBB ILE 391 N ) BBBB ( BBBB ILE 391 N ) 391 ( BBBB ILE 391 N ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB ILE 391 C ) BBBB ( BBBB ILE 391 C ) 391 ( BBBB ILE 391 C ) ILE SHOW: sum over selected elements = 1.000000 ( BBBB SER 392 N ) 3634.0 ( BBBB SER 392 N ) BBBB ( BBBB SER 392 N ) 392 ( BBBB SER 392 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 392 C ) BBBB ( BBBB SER 392 C ) 392 ( BBBB SER 392 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB GLU 393 N ) 3642.0 ( BBBB GLU 393 N ) BBBB ( BBBB GLU 393 N ) 393 ( BBBB GLU 393 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 393 C ) BBBB ( BBBB GLU 393 C ) 393 ( BBBB GLU 393 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLN 394 N ) 3652.0 ( BBBB GLN 394 N ) BBBB ( BBBB GLN 394 N ) 394 ( BBBB GLN 394 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 394 C ) BBBB ( BBBB GLN 394 C ) 394 ( BBBB GLN 394 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB PHE 395 N ) 3664.0 ( BBBB PHE 395 N ) BBBB ( BBBB PHE 395 N ) 395 ( BBBB PHE 395 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 395 C ) BBBB ( BBBB PHE 395 C ) 395 ( BBBB PHE 395 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB THR 396 N ) 3676.0 ( BBBB THR 396 N ) BBBB ( BBBB THR 396 N ) 396 ( BBBB THR 396 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 396 C ) BBBB ( BBBB THR 396 C ) 396 ( BBBB THR 396 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB ALA 397 N ) 3685.0 ( BBBB ALA 397 N ) BBBB ( BBBB ALA 397 N ) 397 ( BBBB ALA 397 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 397 C ) BBBB ( BBBB ALA 397 C ) 397 ( BBBB ALA 397 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB MET 398 N ) 3691.0 ( BBBB MET 398 N ) BBBB ( BBBB MET 398 N ) 398 ( BBBB MET 398 N ) MET SHOW: sum over selected elements = 1.000000 ( BBBB MET 398 C ) BBBB ( BBBB MET 398 C ) 398 ( BBBB MET 398 C ) MET SHOW: sum over selected elements = 1.000000 ( BBBB PHE 399 N ) 3700.0 ( BBBB PHE 399 N ) BBBB ( BBBB PHE 399 N ) 399 ( BBBB PHE 399 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 399 C ) BBBB ( BBBB PHE 399 C ) 399 ( BBBB PHE 399 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB ARG 400 N ) 3712.0 ( BBBB ARG 400 N ) BBBB ( BBBB ARG 400 N ) 400 ( BBBB ARG 400 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 400 C ) BBBB ( BBBB ARG 400 C ) 400 ( BBBB ARG 400 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 401 N ) 3729.0 ( BBBB ARG 401 N ) BBBB ( BBBB ARG 401 N ) 401 ( BBBB ARG 401 N ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB ARG 401 C ) BBBB ( BBBB ARG 401 C ) 401 ( BBBB ARG 401 C ) ARG SHOW: sum over selected elements = 1.000000 ( BBBB LYS 402 N ) 3746.0 ( BBBB LYS 402 N ) BBBB ( BBBB LYS 402 N ) 402 ( BBBB LYS 402 N ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB LYS 402 C ) BBBB ( BBBB LYS 402 C ) 402 ( BBBB LYS 402 C ) LYS SHOW: sum over selected elements = 1.000000 ( BBBB ALA 403 N ) 3759.0 ( BBBB ALA 403 N ) BBBB ( BBBB ALA 403 N ) 403 ( BBBB ALA 403 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 403 C ) BBBB ( BBBB ALA 403 C ) 403 ( BBBB ALA 403 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB PHE 404 N ) 3765.0 ( BBBB PHE 404 N ) BBBB ( BBBB PHE 404 N ) 404 ( BBBB PHE 404 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 404 C ) BBBB ( BBBB PHE 404 C ) 404 ( BBBB PHE 404 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB LEU 405 N ) 3777.0 ( BBBB LEU 405 N ) BBBB ( BBBB LEU 405 N ) 405 ( BBBB LEU 405 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 405 C ) BBBB ( BBBB LEU 405 C ) 405 ( BBBB LEU 405 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB HIS 406 N ) 3786.0 ( BBBB HIS 406 N ) BBBB ( BBBB HIS 406 N ) 406 ( BBBB HIS 406 N ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB HIS 406 C ) BBBB ( BBBB HIS 406 C ) 406 ( BBBB HIS 406 C ) HIS SHOW: sum over selected elements = 1.000000 ( BBBB TRP 407 N ) 3799.0 ( BBBB TRP 407 N ) BBBB ( BBBB TRP 407 N ) 407 ( BBBB TRP 407 N ) TRP SHOW: sum over selected elements = 1.000000 ( BBBB TRP 407 C ) BBBB ( BBBB TRP 407 C ) 407 ( BBBB TRP 407 C ) TRP SHOW: sum over selected elements = 1.000000 ( BBBB TYR 408 N ) 3815.0 ( BBBB TYR 408 N ) BBBB ( BBBB TYR 408 N ) 408 ( BBBB TYR 408 N ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 408 C ) BBBB ( BBBB TYR 408 C ) 408 ( BBBB TYR 408 C ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB THR 409 N ) 3829.0 ( BBBB THR 409 N ) BBBB ( BBBB THR 409 N ) 409 ( BBBB THR 409 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 409 C ) BBBB ( BBBB THR 409 C ) 409 ( BBBB THR 409 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB GLY 410 N ) 3838.0 ( BBBB GLY 410 N ) BBBB ( BBBB GLY 410 N ) 410 ( BBBB GLY 410 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 410 C ) BBBB ( BBBB GLY 410 C ) 410 ( BBBB GLY 410 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLU 411 N ) 3843.0 ( BBBB GLU 411 N ) BBBB ( BBBB GLU 411 N ) 411 ( BBBB GLU 411 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 411 C ) BBBB ( BBBB GLU 411 C ) 411 ( BBBB GLU 411 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLY 412 N ) 3853.0 ( BBBB GLY 412 N ) BBBB ( BBBB GLY 412 N ) 412 ( BBBB GLY 412 N ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB GLY 412 C ) BBBB ( BBBB GLY 412 C ) 412 ( BBBB GLY 412 C ) GLY SHOW: sum over selected elements = 1.000000 ( BBBB MET 413 N ) 3858.0 ( BBBB MET 413 N ) BBBB ( BBBB MET 413 N ) 413 ( BBBB MET 413 N ) MET SHOW: sum over selected elements = 1.000000 ( BBBB MET 413 C ) BBBB ( BBBB MET 413 C ) 413 ( BBBB MET 413 C ) MET SHOW: sum over selected elements = 1.000000 ( BBBB ASP 414 N ) 3867.0 ( BBBB ASP 414 N ) BBBB ( BBBB ASP 414 N ) 414 ( BBBB ASP 414 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 414 C ) BBBB ( BBBB ASP 414 C ) 414 ( BBBB ASP 414 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB GLU 415 N ) 3876.0 ( BBBB GLU 415 N ) BBBB ( BBBB GLU 415 N ) 415 ( BBBB GLU 415 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 415 C ) BBBB ( BBBB GLU 415 C ) 415 ( BBBB GLU 415 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB MET 416 N ) 3886.0 ( BBBB MET 416 N ) BBBB ( BBBB MET 416 N ) 416 ( BBBB MET 416 N ) MET SHOW: sum over selected elements = 1.000000 ( BBBB MET 416 C ) BBBB ( BBBB MET 416 C ) 416 ( BBBB MET 416 C ) MET SHOW: sum over selected elements = 1.000000 ( BBBB GLU 417 N ) 3895.0 ( BBBB GLU 417 N ) BBBB ( BBBB GLU 417 N ) 417 ( BBBB GLU 417 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 417 C ) BBBB ( BBBB GLU 417 C ) 417 ( BBBB GLU 417 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB PHE 418 N ) 3905.0 ( BBBB PHE 418 N ) BBBB ( BBBB PHE 418 N ) 418 ( BBBB PHE 418 N ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB PHE 418 C ) BBBB ( BBBB PHE 418 C ) 418 ( BBBB PHE 418 C ) PHE SHOW: sum over selected elements = 1.000000 ( BBBB THR 419 N ) 3917.0 ( BBBB THR 419 N ) BBBB ( BBBB THR 419 N ) 419 ( BBBB THR 419 N ) THR SHOW: sum over selected elements = 1.000000 ( BBBB THR 419 C ) BBBB ( BBBB THR 419 C ) 419 ( BBBB THR 419 C ) THR SHOW: sum over selected elements = 1.000000 ( BBBB GLU 420 N ) 3926.0 ( BBBB GLU 420 N ) BBBB ( BBBB GLU 420 N ) 420 ( BBBB GLU 420 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 420 C ) BBBB ( BBBB GLU 420 C ) 420 ( BBBB GLU 420 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB ALA 421 N ) 3936.0 ( BBBB ALA 421 N ) BBBB ( BBBB ALA 421 N ) 421 ( BBBB ALA 421 N ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB ALA 421 C ) BBBB ( BBBB ALA 421 C ) 421 ( BBBB ALA 421 C ) ALA SHOW: sum over selected elements = 1.000000 ( BBBB GLU 422 N ) 3942.0 ( BBBB GLU 422 N ) BBBB ( BBBB GLU 422 N ) 422 ( BBBB GLU 422 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 422 C ) BBBB ( BBBB GLU 422 C ) 422 ( BBBB GLU 422 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB SER 423 N ) 3952.0 ( BBBB SER 423 N ) BBBB ( BBBB SER 423 N ) 423 ( BBBB SER 423 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 423 C ) BBBB ( BBBB SER 423 C ) 423 ( BBBB SER 423 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB ASN 424 N ) 3960.0 ( BBBB ASN 424 N ) BBBB ( BBBB ASN 424 N ) 424 ( BBBB ASN 424 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 424 C ) BBBB ( BBBB ASN 424 C ) 424 ( BBBB ASN 424 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB MET 425 N ) 3971.0 ( BBBB MET 425 N ) BBBB ( BBBB MET 425 N ) 425 ( BBBB MET 425 N ) MET SHOW: sum over selected elements = 1.000000 ( BBBB MET 425 C ) BBBB ( BBBB MET 425 C ) 425 ( BBBB MET 425 C ) MET SHOW: sum over selected elements = 1.000000 ( BBBB ASN 426 N ) 3980.0 ( BBBB ASN 426 N ) BBBB ( BBBB ASN 426 N ) 426 ( BBBB ASN 426 N ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASN 426 C ) BBBB ( BBBB ASN 426 C ) 426 ( BBBB ASN 426 C ) ASN SHOW: sum over selected elements = 1.000000 ( BBBB ASP 427 N ) 3991.0 ( BBBB ASP 427 N ) BBBB ( BBBB ASP 427 N ) 427 ( BBBB ASP 427 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 427 C ) BBBB ( BBBB ASP 427 C ) 427 ( BBBB ASP 427 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB LEU 428 N ) 4000.0 ( BBBB LEU 428 N ) BBBB ( BBBB LEU 428 N ) 428 ( BBBB LEU 428 N ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB LEU 428 C ) BBBB ( BBBB LEU 428 C ) 428 ( BBBB LEU 428 C ) LEU SHOW: sum over selected elements = 1.000000 ( BBBB VAL 429 N ) 4009.0 ( BBBB VAL 429 N ) BBBB ( BBBB VAL 429 N ) 429 ( BBBB VAL 429 N ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB VAL 429 C ) BBBB ( BBBB VAL 429 C ) 429 ( BBBB VAL 429 C ) VAL SHOW: sum over selected elements = 1.000000 ( BBBB SER 430 N ) 4017.0 ( BBBB SER 430 N ) BBBB ( BBBB SER 430 N ) 430 ( BBBB SER 430 N ) SER SHOW: sum over selected elements = 1.000000 ( BBBB SER 430 C ) BBBB ( BBBB SER 430 C ) 430 ( BBBB SER 430 C ) SER SHOW: sum over selected elements = 1.000000 ( BBBB GLU 431 N ) 4025.0 ( BBBB GLU 431 N ) BBBB ( BBBB GLU 431 N ) 431 ( BBBB GLU 431 N ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB GLU 431 C ) BBBB ( BBBB GLU 431 C ) 431 ( BBBB GLU 431 C ) GLU SHOW: sum over selected elements = 1.000000 ( BBBB TYR 432 N ) 4035.0 ( BBBB TYR 432 N ) BBBB ( BBBB TYR 432 N ) 432 ( BBBB TYR 432 N ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 432 C ) BBBB ( BBBB TYR 432 C ) 432 ( BBBB TYR 432 C ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB GLN 433 N ) 4049.0 ( BBBB GLN 433 N ) BBBB ( BBBB GLN 433 N ) 433 ( BBBB GLN 433 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 433 C ) BBBB ( BBBB GLN 433 C ) 433 ( BBBB GLN 433 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 434 N ) 4061.0 ( BBBB GLN 434 N ) BBBB ( BBBB GLN 434 N ) 434 ( BBBB GLN 434 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 434 C ) BBBB ( BBBB GLN 434 C ) 434 ( BBBB GLN 434 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB TYR 435 N ) 4073.0 ( BBBB TYR 435 N ) BBBB ( BBBB TYR 435 N ) 435 ( BBBB TYR 435 N ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB TYR 435 C ) BBBB ( BBBB TYR 435 C ) 435 ( BBBB TYR 435 C ) TYR SHOW: sum over selected elements = 1.000000 ( BBBB GLN 436 N ) 4087.0 ( BBBB GLN 436 N ) BBBB ( BBBB GLN 436 N ) 436 ( BBBB GLN 436 N ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB GLN 436 C ) BBBB ( BBBB GLN 436 C ) 436 ( BBBB GLN 436 C ) GLN SHOW: sum over selected elements = 1.000000 ( BBBB ASP 437 N ) 4099.0 ( BBBB ASP 437 N ) BBBB ( BBBB ASP 437 N ) 437 ( BBBB ASP 437 N ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB ASP 437 C ) BBBB ( BBBB ASP 437 C ) 437 ( BBBB ASP 437 C ) ASP SHOW: sum over selected elements = 1.000000 ( BBBB CYS 12 SG ) BBBB ( BBBB CYS 12 SG ) 12 ( BBBB CYS 129 SG ) BBBB ( BBBB CYS 129 SG ) 129 ( BBBB CYS 131 SG ) BBBB ( BBBB CYS 131 SG ) 131 ( BBBB CYS 203 SG ) BBBB ( BBBB CYS 203 SG ) 203 ( BBBB CYS 213 SG ) BBBB ( BBBB CYS 213 SG ) 213 ( BBBB CYS 241 SG ) BBBB ( BBBB CYS 241 SG ) 241 ( BBBB CYS 305 SG ) BBBB ( BBBB CYS 305 SG ) 305 ( BBBB CYS 356 SG ) BBBB ( BBBB CYS 356 SG ) 356 ( BBBB CYS 129 SG ) BBBB ( BBBB CYS 129 SG ) 129 ( BBBB CYS 131 SG ) BBBB ( BBBB CYS 131 SG ) 131 ( BBBB CYS 203 SG ) BBBB ( BBBB CYS 203 SG ) 203 ( BBBB CYS 213 SG ) BBBB ( BBBB CYS 213 SG ) 213 ( BBBB CYS 241 SG ) BBBB ( BBBB CYS 241 SG ) 241 ( BBBB CYS 305 SG ) BBBB ( BBBB CYS 305 SG ) 305 ( BBBB CYS 356 SG ) BBBB ( BBBB CYS 356 SG ) 356 ( BBBB CYS 131 SG ) BBBB ( BBBB CYS 131 SG ) 131 ( BBBB CYS 203 SG ) BBBB ( BBBB CYS 203 SG ) 203 ( BBBB CYS 213 SG ) BBBB ( BBBB CYS 213 SG ) 213 ( BBBB CYS 241 SG ) BBBB ( BBBB CYS 241 SG ) 241 ( BBBB CYS 305 SG ) BBBB ( BBBB CYS 305 SG ) 305 ( BBBB CYS 356 SG ) BBBB ( BBBB CYS 356 SG ) 356 ( BBBB CYS 203 SG ) BBBB ( BBBB CYS 203 SG ) 203 ( BBBB CYS 213 SG ) BBBB ( BBBB CYS 213 SG ) 213 ( BBBB CYS 241 SG ) BBBB ( BBBB CYS 241 SG ) 241 ( BBBB CYS 305 SG ) BBBB ( BBBB CYS 305 SG ) 305 ( BBBB CYS 356 SG ) BBBB ( BBBB CYS 356 SG ) 356 ( BBBB CYS 213 SG ) BBBB ( BBBB CYS 213 SG ) 213 ( BBBB CYS 241 SG ) BBBB ( BBBB CYS 241 SG ) 241 ( BBBB CYS 305 SG ) BBBB ( BBBB CYS 305 SG ) 305 ( BBBB CYS 356 SG ) BBBB ( BBBB CYS 356 SG ) 356 ( BBBB CYS 241 SG ) BBBB ( BBBB CYS 241 SG ) 241 ( BBBB CYS 305 SG ) BBBB ( BBBB CYS 305 SG ) 305 ( BBBB CYS 356 SG ) BBBB ( BBBB CYS 356 SG ) 356 ( BBBB CYS 305 SG ) BBBB ( BBBB CYS 305 SG ) 305 ( BBBB CYS 356 SG ) BBBB ( BBBB CYS 356 SG ) 356 ( BBBB CYS 356 SG ) BBBB ( BBBB CYS 356 SG ) 356 CNSsolve> CNSsolve> if (&hydrogen_flag=false) then NEXTCD: condition evaluated as true CNSsolve> delete selection=( hydrogen ) end SELRPN: 748 atoms have been selected out of 4108 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3360(MAXA= 600000) NBOND= 3435(MAXB= 600000) -> NTHETA= 4654(MAXT= 1200000) NGRP= 429(MAXGRP= 600000) -> NPHI= 2139(MAXP= 1200000) NIMPHI= 1458(MAXIMP= 600000) -> NNB= 0(MAXNB= 600000) CNSsolve> end if CNSsolve> CNSsolve> delete selection=( &atom_delete ) end SELRPN: 20 atoms have been selected out of 3360 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3340(MAXA= 600000) NBOND= 3415(MAXB= 600000) -> NTHETA= 4633(MAXT= 1200000) NGRP= 429(MAXGRP= 600000) -> NPHI= 2120(MAXP= 1200000) NIMPHI= 1457(MAXIMP= 600000) -> NNB= 0(MAXNB= 600000) CNSsolve> CNSsolve> identity (store1) (none) SELRPN: 0 atoms have been selected out of 3340 CNSsolve> CNSsolve> identity (store1) (&atom_build) SELRPN: 0 atoms have been selected out of 3340 CNSsolve> if ( &hydrogen_build = "all" ) then NEXTCD: condition evaluated as true CNSsolve> identity (store1) (store1 or hydrogen) SELRPN: 0 atoms have been selected out of 3340 CNSsolve> elseif ( &hydrogen_build = "unknown" ) then CNSsolve> identity (store1) (store1 or (not(known) and hydrogen)) CNSsolve> end if CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 0 atoms have been selected out of 3340 SHOW: zero atoms selected CNSsolve> evaluate ($tobuild=$result) EVALUATE: symbol $TOBUILD set to 0.00000 (real) CNSsolve> CNSsolve> if ( $tobuild > 0 ) then NEXTCD: condition evaluated as false CNSsolve> CNSsolve> fix selection=(not(store1)) end CNSsolve> CNSsolve> show sum(1) (store1) CNSsolve> evaluate ($moving=$result) CNSsolve> CNSsolve> if ( $moving > 0 ) then CNSsolve> for $id in id (tag and byres(store1)) loop avco CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) CNSsolve> evaluate ($ave_x=$result) CNSsolve> show ave(y) (byres(id $id) and known) CNSsolve> evaluate ($ave_y=$result) CNSsolve> show ave(z) (byres(id $id) and known) CNSsolve> evaluate ($ave_z=$result) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) CNSsolve> do (y=$ave_y) (byres(id $id) and store1) CNSsolve> do (z=$ave_z) (byres(id $id) and store1) CNSsolve> CNSsolve> end loop avco CNSsolve> CNSsolve> do (x=x+random(2.0)) (store1) CNSsolve> do (y=y+random(2.0)) (store1) CNSsolve> do (z=z+random(2.0)) (store1) CNSsolve> CNSsolve> {- start parameter for the side chain building -} CNSsolve> parameter CNSsolve> nbonds CNSsolve> rcon=20. nbxmod=-2 repel=0.9 wmin=0.1 tolerance=1. CNSsolve> rexp=2 irexp=2 inhibit=0.25 CNSsolve> end CNSsolve> end CNSsolve> CNSsolve> {- Friction coefficient, in 1/ps. -} CNSsolve> do (fbeta=100) (store1) CNSsolve> CNSsolve> evaluate ($bath=300.0) CNSsolve> evaluate ($nstep=500) CNSsolve> evaluate ($timestep=0.0005) CNSsolve> CNSsolve> do (refy=mass) (store1) CNSsolve> CNSsolve> do (mass=20) (store1) CNSsolve> CNSsolve> igroup interaction CNSsolve> (store1) (store1 or known) CNSsolve> end CNSsolve> CNSsolve> {- turn on initial energy terms -} CNSsolve> flags exclude * include bond angle vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) CNSsolve> do (vy=maxwell($bath)) (store1) CNSsolve> do (vz=maxwell($bath)) (store1) CNSsolve> CNSsolve> flags exclude vdw include impr end CNSsolve> CNSsolve> dynamics cartesian CNSsolve> nstep=50 CNSsolve> timestep=$timestep CNSsolve> tcoupling=true temperature=$bath CNSsolve> nprint=$nstep CNSsolve> cmremove=false CNSsolve> end CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) CNSsolve> do (vy=maxwell($bath)) (store1) CNSsolve> do (vz=maxwell($bath)) (store1) CNSsolve> CNSsolve> dynamics cartesian CNSsolve> nstep=50 CNSsolve> timestep=$timestep CNSsolve> tcoupling=true temperature=$bath CNSsolve> nprint=$nstep CNSsolve> cmremove=false CNSsolve> end CNSsolve> CNSsolve> parameter CNSsolve> nbonds CNSsolve> rcon=2. nbxmod=-3 repel=0.75 CNSsolve> end CNSsolve> end CNSsolve> CNSsolve> minimize powell nstep=100 nprint=25 end CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) CNSsolve> do (vy=maxwell($bath)) (store1) CNSsolve> do (vz=maxwell($bath)) (store1) CNSsolve> CNSsolve> dynamics cartesian CNSsolve> nstep=$nstep CNSsolve> timestep=$timestep CNSsolve> tcoupling=true temperature=$bath CNSsolve> nprint=$nstep CNSsolve> cmremove=false CNSsolve> end CNSsolve> CNSsolve> {- turn on all energy terms -} CNSsolve> flags include dihe ? end CNSsolve> CNSsolve> {- set repel to ~vdw radii -} CNSsolve> parameter CNSsolve> nbonds CNSsolve> repel=0.89 CNSsolve> end CNSsolve> end CNSsolve> CNSsolve> minimize powell nstep=500 nprint=50 end CNSsolve> CNSsolve> flags exclude * include bond angl impr dihe vdw end CNSsolve> CNSsolve> {- return masses to something sensible -} CNSsolve> do (mass=refy) (store1) CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) CNSsolve> do (vy=maxwell($bath)) (store1) CNSsolve> do (vz=maxwell($bath)) (store1) CNSsolve> CNSsolve> dynamics cartesian CNSsolve> nstep=$nstep CNSsolve> timestep=$timestep CNSsolve> tcoupling=true temperature=$bath CNSsolve> nprint=$nstep CNSsolve> cmremove=false CNSsolve> end CNSsolve> CNSsolve> {- some final minimisation -} CNSsolve> minimize powell CNSsolve> nstep=500 CNSsolve> drop=40.0 CNSsolve> nprint=50 CNSsolve> end CNSsolve> CNSsolve> print thres=0.02 bonds CNSsolve> print thres=5. angles CNSsolve> CNSsolve> end if CNSsolve> CNSsolve> fix selection=( none ) end CNSsolve> CNSsolve> end if CNSsolve> CNSsolve> set echo=false end SELRPN: 0 atoms have been selected out of 3340 SHOW: zero atoms selected NEXTCD: condition evaluated as true SELRPN: 0 atoms have been selected out of 3340 CNSsolve> CNSsolve> if (&set_bfactor=true) then NEXTCD: condition evaluated as false CNSsolve> do (b=&bfactor) ( all ) CNSsolve> else CNSsolve> show ave(b) (known and not(store1)) SELRPN: 3340 atoms have been selected out of 3340 SHOW: average of selected elements = 0.000000 CNSsolve> do (b=$result) (store1 and (attr b < 0.01)) SELRPN: 0 atoms have been selected out of 3340 CNSsolve> end if CNSsolve> CNSsolve> if (&set_occupancy=true) then NEXTCD: condition evaluated as false CNSsolve> do (q=&occupancy) ( all ) CNSsolve> end if CNSsolve> CNSsolve> set echo=false end SELRPN: 0 atoms have been selected out of 3340 SHOW: zero atoms selected NEXTCD: condition evaluated as true SELRPN: 0 atoms have been selected out of 3340 CNSsolve> CNSsolve> set remarks=reset end CNSsolve> CNSsolve> buffer message BUFFER> to=remarks BUFFER> dump BUFFER> end CNSsolve> CNSsolve> write structure output=&structure_outfile end ASSFIL: file qf1.mtf opened. CNSsolve> CNSsolve> if ( &pdb_o_format = true ) then NEXTCD: condition evaluated as true CNSsolve> write coordinates format=PDBO output=&coordinate_outfile end ASSFIL: file qf1.pdb opened. CNSsolve> else CNSsolve> write coordinates output=&coordinate_outfile end CNSsolve> end if CNSsolve> CNSsolve> stop ============================================================ Maximum dynamic memory allocation: 2696304 bytes Maximum dynamic memory overhead: 96 bytes Program started at: 19:16:52 on 30-Oct-12 Program stopped at: 19:17:05 on 30-Oct-12 CPU time used: 9.9300 seconds ============================================================ !----------- fit2.inp ============================================================ | | | Crystallography & NMR System (CNS) | | CNSsolve | | | ============================================================ Version: 1.1 Status: General release ============================================================ Written by: A.T.Brunger, P.D.Adams, G.M.Clore, W.L.DeLano, P.Gros, R.W.Grosse-Kunstleve, J.-S.Jiang, J.Kuszewski, M.Nilges, N.S.Pannu, R.J.Read, L.M.Rice, T.Simonson, G.L.Warren. Copyright (c) 1997-2001 Yale University ============================================================ ============================================================ Modified to perform adiabatic mapping See source file corman.f or visit http://www.molmovdb.org for details. ============================================================ Running on machine: linux (Linux,32-bit) Program started by: Program started at: 19:17:05 on 30-Oct-12 ============================================================ FFT3C: Using FFTPACK4.1 CNSsolve> CNSsolve>! Structure fitting script for multichain server. CNSsolve> CNSsolve>topology RTFRDR> @@CNS_TOPPAR:protein.top ASSFIL: file /usr/local/cns/libraries/toppar/protein.top opened. RTFRDR>remarks file toppar/protein.top RTFRDR>remarks protein topology for crystallographic structure determination RTFRDR> RTFRDR>! RTFRDR>! Please cite the following reference when using these parameters: RTFRDR>! Engh, R.A. and Huber, R. (1991). Accurate Bond and RTFRDR>! Angle Parameters for X-ray Protein-Structure Refinement, RTFRDR>! Acta Cryst. A47, 392-400. RTFRDR>! RTFRDR>! RTFRDR> RTFRDR>set echo=false end Program version= 1.1 File version= 1.1 RTFRDR> RTFRDR> @@CNS_TOPPAR:dna-rna.top ASSFIL: file /usr/local/cns/libraries/toppar/dna-rna.top opened. RTFRDR>remarks file toppar/dna-rna.top RTFRDR>remarks dna/rna topology for crystallographic structure determination RTFRDR> RTFRDR>! removed references to CA, CF, CS, MG, NH3, OS (ATB 12/30/94) RTFRDR>! removed TIP3 water model (ATB 12/30/94) RTFRDR>! mapped NA->NNA, CH3E->CC3E (ATB 12/30/94) RTFRDR> RTFRDR>! RTFRDR>!Please cite the following reference when using these parameters: RTFRDR>!G. Parkinson, J. Vojtechovsky, L. Clowney, A.T. Brunger, H.M. Berman, RTFRDR>! New Parameters for the Refinement of Nucleic Acid Containing Structures, RTFRDR>! Acta Cryst. D, 52, 57-64 (1996). RTFRDR>! RTFRDR>! Oct. 8, 1996 - Modified by Alexey Bochkarev (McMaster University) RTFRDR>! to process properly 5PHO (5'-terminus with phosphate) patch. RTFRDR>! Geometry and charges of -O5'-PO3 group were taken from RTFRDR>! Saenger W. 1984. Principles of Nucleic Acid Structure RTFRDR>! All modifications are placed between: RTFRDR>!***AB*** RTFRDR>!....included fragment RTFRDR>!***AB end*** RTFRDR>! New atomic types were introduced to describe RTFRDR>! -O5'-PO3 group: O5H (O5') O1PH (O1P) O2PH (O2P) RTFRDR>! in addition to existing OH (O5T) RTFRDR> RTFRDR>set echo=false end Program version= 1.1 File version= 1.1 RTFRDR> RTFRDR>end CNSsolve>parameter PARRDR> @@CNS_TOPPAR:protein.param ASSFIL: file /usr/local/cns/libraries/toppar/protein.param opened. PARRDR>remarks file toppar/protein.param PARRDR>remarks protein parameters with Lennard-Jones van der Waals parameters PARRDR>remarks for crystallographic structure determination PARRDR> PARRDR>! PARRDR>! Please cite the following reference when using these parameters: PARRDR>! Engh, R.A. and Huber, R. (1991). Accurate Bond and PARRDR>! Angle Parameters for X-ray Protein-Structure Refinement, PARRDR>! Acta Cryst. A47, 392-400. PARRDR>! PARRDR>! PARRDR> PARRDR>set echo=false end Program version= 1.1 File version= 1.1 PARRDR> @@CNS_TOPPAR:dna-rna.param ASSFIL: file /usr/local/cns/libraries/toppar/dna-rna.param opened. PARRDR>remarks file toppar/dna-rna.param PARRDR>remarks nucleic acid rna-dna parameter file for crystallographic PARRDR>remarks structure determination using Lennard-Jones van der Waals PARRDR>remarks parameters. PARRDR> PARRDR>remark nucleic acid rna-dna parameter file PARRDR>remark =========================== PARRDR>remark Bases 18.75% Sugar 56.6% Phos 154.8% PARRDR>remark K= scale*(kT/sigma**2), scales=Base 0.1875, Sugar 0.566, Phos 1.548 PARRDR>! removed references to CA, CF, CS, MG, NH3, OS (ATB 12/30/94) PARRDR>! removed TIP3 water model (ATB 12/30/94) PARRDR>! mapped NA->NNA, CH3E->CC3E (ATB 12/30/94) PARRDR> PARRDR>! PARRDR>!Please cite the following reference when using these parameters: PARRDR>!G. Parkinson, J. Vojtechovsky, L. Clowney, A.T. Brunger, H.M. Berman, PARRDR>! New Parameters for the Refinement of Nucleic Acid Containing Structures, PARRDR>! Acta Cryst. D, 52, 57-64 (1996). PARRDR>! PARRDR>! Oct. 8, 1996 - Modified by Alexey Bochkarev (McMaster University) PARRDR>! to process properly 5PHO (5'-terminus with phosphate) patch. PARRDR>! Geometry and charges of -O5'-PO3 group were taken from PARRDR>! Saenger W. 1984. Principles of Nucleic Acid Structure PARRDR>! All modifications are placed between: PARRDR>!***AB*** PARRDR>!....included fragment PARRDR>!***AB end*** PARRDR>! New atomic types were introduced (see dna-rna.top) to describe PARRDR>! -O5'-PO3 group: O5H (O5') O1PH (O1P) O2PH (O2P) PARRDR>! in addition to existing OH (O5T) PARRDR> PARRDR>set echo=false end Program version= 1.1 File version= 1.1 PARRDR> PARRDR>end CNSsolve> CNSsolve> CNSsolve>structure @qf0.mtf end ASSFIL: file qf0.mtf opened. STRUcture>data_cns_mtf REMARKS FILENAME="qf0.mtf" REMARKS DATE:30-Oct-12 19:16:51 created by user: REMARKS VERSION:1.1 Status of internal molecular topology database: -> NATOM= 3340(MAXA= 600000) NBOND= 3415(MAXB= 600000) -> NTHETA= 4633(MAXT= 1200000) NGRP= 429(MAXGRP= 600000) -> NPHI= 2120(MAXP= 1200000) NIMPHI= 1457(MAXIMP= 600000) -> NNB= 0(MAXNB= 600000) STRUcture> STRUcture> end CNSsolve> CNSsolve>do (name="O") ( name OT1 ) SELRPN: 0 atoms have been selected out of 3340 CNSsolve>do (name="OT") ( name OT2 ) SELRPN: 0 atoms have been selected out of 3340 CNSsolve>do (name="CD1") ( name CD and resname ile ) SELRPN: 0 atoms have been selected out of 3340 CNSsolve>do (name="OXT") ( name OT ) SELRPN: 0 atoms have been selected out of 3340 CNSsolve> CNSsolve> CNSsolve>coordinates @@qf0.pdb end ASSFIL: file qf0.pdb opened. COOR>REMARK FILENAME="qf0.pdb" COOR>REMARK DATE:30-Oct-12 19:16:51 created by user: COOR>REMARK VERSION:1.1 COOR>ATOM 1 CB MET 1 51.230 45.150 49.980 1.00 0.00 BBBB COOR>ATOM 2 CG MET 1 50.690 46.580 50.090 1.00 0.00 BBBB CNSsolve> end %CNS-ERR: "END" not allowed. "STOP" terminates program CNSsolve>delete selection=( hydrogen ) end SELRPN: 0 atoms have been selected out of 3340 Status of internal molecular topology database: -> NATOM= 3340(MAXA= 600000) NBOND= 3415(MAXB= 600000) -> NTHETA= 4633(MAXT= 1200000) NGRP= 429(MAXGRP= 600000) -> NPHI= 2120(MAXP= 1200000) NIMPHI= 1457(MAXIMP= 600000) -> NNB= 0(MAXNB= 600000) CNSsolve>delete selection=( not known ) end SELRPN: 0 atoms have been selected out of 3340 Status of internal molecular topology database: -> NATOM= 3340(MAXA= 600000) NBOND= 3415(MAXB= 600000) -> NTHETA= 4633(MAXT= 1200000) NGRP= 429(MAXGRP= 600000) -> NPHI= 2120(MAXP= 1200000) NIMPHI= 1457(MAXIMP= 600000) -> NNB= 0(MAXNB= 600000) CNSsolve>coor swap end COOR: selected coordinates swaped (main<->comp) %COOR-ERR: 3340 missing coordinates encountered CNSsolve>coordinates @@qf1.pdb end ASSFIL: file qf1.pdb opened. COOR>REMARK FILENAME="qf1.pdb" COOR>REMARK DATE:30-Oct-12 19:17:05 created by user: COOR>REMARK VERSION:1.1 COOR>ATOM 1 CB MET 1 55.000 45.020 51.660 1.00 0.00 BBBB COOR>ATOM 2 CG MET 1 54.180 46.300 51.850 1.00 0.00 BBBB CNSsolve> end %CNS-ERR: "END" not allowed. "STOP" terminates program CNSsolve>delete selection=( hydrogen ) end SELRPN: 0 atoms have been selected out of 3340 Status of internal molecular topology database: -> NATOM= 3340(MAXA= 600000) NBOND= 3415(MAXB= 600000) -> NTHETA= 4633(MAXT= 1200000) NGRP= 429(MAXGRP= 600000) -> NPHI= 2120(MAXP= 1200000) NIMPHI= 1457(MAXIMP= 600000) -> NNB= 0(MAXNB= 600000) CNSsolve>delete selection=( not known ) end SELRPN: 0 atoms have been selected out of 3340 Status of internal molecular topology database: -> NATOM= 3340(MAXA= 600000) NBOND= 3415(MAXB= 600000) -> NTHETA= 4633(MAXT= 1200000) NGRP= 429(MAXGRP= 600000) -> NPHI= 2120(MAXP= 1200000) NIMPHI= 1457(MAXIMP= 600000) -> NNB= 0(MAXNB= 600000) CNSsolve>coor swap end COOR: selected coordinates swaped (main<->comp) CNSsolve> CNSsolve>coor orient mass=ON sele=( known ) end SELRPN: 3340 atoms have been selected out of 3340 MOMENTS 5787433.68560005****************-345592.18533303 5726068.48881887 39352.90517296 9486180.23528514 Oriented coordinate set r' related to original set r by r'=R*r + T Translation vector T = ( -40.1180 3.8169 -55.2480) Rotation matrix = 0.988903 0.074200 -0.128706 -0.143576 0.699918 -0.699644 0.038170 0.710359 0.702804 Corresp. Eulerian angles (theta1,theta2,theta3) 176.9243 45.3476 190.4235 Corresp. spherical polar angles (psi,phi,kappa) 96.6713 8.7800 314.0920 Corresp. rotation angle 45.9080 about axis -0.9816 0.1162 0.1516 Corresp. quaternions 0.9208 -0.3828 0.0453 0.0591 CNSsolve>coor fit lsq=ON sele=( known ) end SELRPN: 3340 atoms have been selected out of 3340 Fitted coordinate set r' related to original set r by r'=R*r + T This transformation is applied to all coordinates. Translation vector T = ( 44.5009 39.3608 36.2840) Rotation matrix = 0.968302 -0.150212 0.199566 -0.034543 0.710759 0.702587 -0.247381 -0.687211 0.683041 Corresp. Eulerian angles (theta1,theta2,theta3) 340.2022 46.9183 15.8569 Corresp. spherical polar angles (psi,phi,kappa) 107.7698 4.7576 47.0742 Corresp. rotation angle 47.0742 about axis 0.9490 -0.3052 -0.0790 Corresp. quaternions 0.9168 0.3790 -0.1219 -0.0315 R.m.s. diff. between fitted set and comp. set for selected atoms = 2.8456 CNSsolve> CNSsolve>write structure output=rf0.mtf end ASSFIL: file rf0.mtf opened. CNSsolve>write coordinates output=rf0.pdb end ASSFIL: file rf0.pdb opened. CNSsolve>coor swap end COOR: selected coordinates swaped (main<->comp) CNSsolve>write coordinates output=rf1.pdb end ASSFIL: file rf1.pdb opened. CNSsolve> CNSsolve>stop ============================================================ Maximum dynamic memory allocation: 2600800 bytes Maximum dynamic memory overhead: 80 bytes Program started at: 19:17:05 on 30-Oct-12 Program stopped at: 19:17:06 on 30-Oct-12 CPU time used: 1.0600 seconds ============================================================ !----------- morph.inp ============================================================ | | | Crystallography & NMR System (CNS) | | CNSsolve | | | ============================================================ Version: 1.1 Status: General release ============================================================ Written by: A.T.Brunger, P.D.Adams, G.M.Clore, W.L.DeLano, P.Gros, R.W.Grosse-Kunstleve, J.-S.Jiang, J.Kuszewski, M.Nilges, N.S.Pannu, R.J.Read, L.M.Rice, T.Simonson, G.L.Warren. Copyright (c) 1997-2001 Yale University ============================================================ ============================================================ Modified to perform adiabatic mapping See source file corman.f or visit http://www.molmovdb.org for details. ============================================================ Running on machine: linux (Linux,32-bit) Program started by: Program started at: 19:17:06 on 30-Oct-12 ============================================================ FFT3C: Using FFTPACK4.1 CNSsolve>{+ file : morph_multi.inp +} CNSsolve>{+ Multiple-chain morphing script for CNS +} CNSsolve>{+ Nat Echols , 8-04-05 +} CNSsolve>{+ Based on Werner Krebs' original X-PLOR script +} CNSsolve>{+ Tested with CNS 1.1 (no patching required) +} CNSsolve>{+ +} CNSsolve>{+ IMPORTANT: This is the multiple chain version. It requires +} CNSsolve>{+ input structures that are already homogenous, and the script +} CNSsolve>{+ that invokes CNS will accomplish this. However, missing +} CNSsolve>{+ atoms will not be filled in. See the original file +} CNSsolve>{+ morph.inp for details on some of the actions below. +} CNSsolve>{+ +} CNSsolve>{+ Part of the Macromolecular Morphing Server. +} CNSsolve>{+ Use & Distribution of this file is restricted by the same +} CNSsolve>{+ terms as the Macromolecular Morphing Server +} CNSsolve>{+ +} CNSsolve>{+ CNS is a separate program subject to its own licensing +} CNSsolve>{+ restrictions. +} CNSsolve> CNSsolve> CNSsolve>{+ ============================================================ +} CNSsolve>{+ Basic parameters. The values of 'nframes' and 'outframes' +} CNSsolve>{+ are normally automatically replaced by the script talign.pl +} CNSsolve>{+ before this is invoked. Note that 'nframes' is actually the +} CNSsolve>{+ number of input frames MINUS ONE. +} CNSsolve> CNSsolve>define ( DEFINE> nframes=1; DEFINE> outframes=10; DEFINE> morph_nsteps=60; DEFINE> morph_drop=10; DEFINE> homog1_nsteps=1000; DEFINE> homog2_nsteps=300; DEFINE>) CNSsolve> CNSsolve>{+ This is just the part that records individual frame energies. +} CNSsolve>procedure frame_eng (myframe; eng;) PROC-BODY> set echo=off message=off display="stats.tmp" end PROC-BODY> evaluate ($estat = "energy_frame" + encode(&myframe + 1)) PROC-BODY> display $estat &eng PROC-BODY> set echo=on message=all display=OUTPUT end PROC-BODY>endprocedure CNSsolve> CNSsolve>topology RTFRDR> @@CNS_TOPPAR:protein.top ASSFIL: file /usr/local/cns/libraries/toppar/protein.top opened. RTFRDR>remarks file toppar/protein.top RTFRDR>remarks protein topology for crystallographic structure determination RTFRDR> RTFRDR>! RTFRDR>! Please cite the following reference when using these parameters: RTFRDR>! Engh, R.A. and Huber, R. (1991). Accurate Bond and RTFRDR>! Angle Parameters for X-ray Protein-Structure Refinement, RTFRDR>! Acta Cryst. A47, 392-400. RTFRDR>! RTFRDR>! RTFRDR> RTFRDR>set echo=false end Program version= 1.1 File version= 1.1 RTFRDR> RTFRDR> @@CNS_TOPPAR:dna-rna.top ASSFIL: file /usr/local/cns/libraries/toppar/dna-rna.top opened. RTFRDR>remarks file toppar/dna-rna.top RTFRDR>remarks dna/rna topology for crystallographic structure determination RTFRDR> RTFRDR>! removed references to CA, CF, CS, MG, NH3, OS (ATB 12/30/94) RTFRDR>! removed TIP3 water model (ATB 12/30/94) RTFRDR>! mapped NA->NNA, CH3E->CC3E (ATB 12/30/94) RTFRDR> RTFRDR>! RTFRDR>!Please cite the following reference when using these parameters: RTFRDR>!G. Parkinson, J. Vojtechovsky, L. Clowney, A.T. Brunger, H.M. Berman, RTFRDR>! New Parameters for the Refinement of Nucleic Acid Containing Structures, RTFRDR>! Acta Cryst. D, 52, 57-64 (1996). RTFRDR>! RTFRDR>! Oct. 8, 1996 - Modified by Alexey Bochkarev (McMaster University) RTFRDR>! to process properly 5PHO (5'-terminus with phosphate) patch. RTFRDR>! Geometry and charges of -O5'-PO3 group were taken from RTFRDR>! Saenger W. 1984. Principles of Nucleic Acid Structure RTFRDR>! All modifications are placed between: RTFRDR>!***AB*** RTFRDR>!....included fragment RTFRDR>!***AB end*** RTFRDR>! New atomic types were introduced to describe RTFRDR>! -O5'-PO3 group: O5H (O5') O1PH (O1P) O2PH (O2P) RTFRDR>! in addition to existing OH (O5T) RTFRDR> RTFRDR>set echo=false end Program version= 1.1 File version= 1.1 RTFRDR> RTFRDR> @@CNS_TOPPAR:ion.top ASSFIL: file /usr/local/cns/libraries/toppar/ion.top opened. RTFRDR>remarks file toppar/ion.top RTFRDR>remarks topology and masses for common ions RTFRDR>remarks Dingle atom ion residues are given the name of the element. RTFRDR>remarks By default the atom will be uncharged (eg. the residue MG will RTFRDR>remarks contain the atom called MG with zero charge). RTFRDR>remarks To use the charged species the charge state is appended to RTFRDR>remarks the atom name (eg to use MG2+ the residue name is MG2, and the RTFRDR>remarks atom name is MG+2 and has charge +2.0). RTFRDR>remarks NOTE: not all ionic species are represented RTFRDR>remarks PDA 02/09/99 RTFRDR> RTFRDR>set echo=false end Program version= 1.1 File version= 1.1 RTFRDR> @@CNS_TOPPAR:water.top ASSFIL: file /usr/local/cns/libraries/toppar/water.top opened. RTFRDR>remarks file toppar/water.top RTFRDR>remarks water topology for crystallographic structure determination RTFRDR>remarks based on Jorgensen Tip3p water model RTFRDR> RTFRDR>set echo=false end Program version= 1.1 File version= 1.1 RTFRDR> @@CNS_TOPPAR:carbohydrate.top ASSFIL: file /usr/local/cns/libraries/toppar/carbohydrate.top opened. RTFRDR>REMARKS toppar/carbohydrate.top {pyranose sugar toplogoy for crystallographic RTFRDR>remarks structure determination} RTFRDR>REMARKS FOR USE WITH CARBOHYDRATE.PARAM AND protein_rep.param PROTEIN PARAMETERS RTFRDR>REMARKS ========================================================== RTFRDR>REMARKS Bill Weis 10-July-1988 RTFRDR>REMARKS Also see CARBOHYDRATE.PARAM for parameters. RTFRDR>REMARKS Charges taken from John Brady's glucose topology file for ring, RTFRDR>REMARKS others from protein parameter file. RTFRDR>REMARKS Idealized values for impropers at ring carbons to allow simple RTFRDR>REMARKS construction of various anomers/epimers. RTFRDR>REMARKS Any other hexose or link can be easily constructed by analogy to these. RTFRDR> RTFRDR>REMARKS Additions 6-March-1992 Bill Weis for use with PARAM2.CHO RTFRDR>REMARKS New atom types CCA, CCE, OA for the C1 & O1 positions to account RTFRDR>REMARKS for different bond and angle values due to the anomeric effect. RTFRDR>REMARKS More accurate equilibrium values for bond angle around this oxygen RTFRDR>REMARKS in glycosidic linkages. CCE for equatorial O1, CCA for RTFRDR>REMAKRS axial O1. For free sugar, keep OH1 as O1 atomtype; changed to OA RTFRDR>REMARKS for linkages. RTFRDR>REMARKS References: G.A. Jeffrey (1990) Acta Cryst B46, 89-103; RTFRDR>REMARKS K. Hirotsu & A.Shimada, (1974) Bull. Chem. Soc. Japan, 47, 1872-1879. RTFRDR> RTFRDR>REMARKS Additional CC6 atomtype for exocyclic carbon 5/11/92 RTFRDR> RTFRDR>set echo=false end Program version= 1.1 File version= 1.1 RTFRDR> RTFRDR>end CNSsolve>parameter PARRDR> @@CNS_TOPPAR:protein.param ASSFIL: file /usr/local/cns/libraries/toppar/protein.param opened. PARRDR>remarks file toppar/protein.param PARRDR>remarks protein parameters with Lennard-Jones van der Waals parameters PARRDR>remarks for crystallographic structure determination PARRDR> PARRDR>! PARRDR>! Please cite the following reference when using these parameters: PARRDR>! Engh, R.A. and Huber, R. (1991). Accurate Bond and PARRDR>! Angle Parameters for X-ray Protein-Structure Refinement, PARRDR>! Acta Cryst. A47, 392-400. PARRDR>! PARRDR>! PARRDR> PARRDR>set echo=false end Program version= 1.1 File version= 1.1 PARRDR> @@CNS_TOPPAR:dna-rna.param ASSFIL: file /usr/local/cns/libraries/toppar/dna-rna.param opened. PARRDR>remarks file toppar/dna-rna.param PARRDR>remarks nucleic acid rna-dna parameter file for crystallographic PARRDR>remarks structure determination using Lennard-Jones van der Waals PARRDR>remarks parameters. PARRDR> PARRDR>remark nucleic acid rna-dna parameter file PARRDR>remark =========================== PARRDR>remark Bases 18.75% Sugar 56.6% Phos 154.8% PARRDR>remark K= scale*(kT/sigma**2), scales=Base 0.1875, Sugar 0.566, Phos 1.548 PARRDR>! removed references to CA, CF, CS, MG, NH3, OS (ATB 12/30/94) PARRDR>! removed TIP3 water model (ATB 12/30/94) PARRDR>! mapped NA->NNA, CH3E->CC3E (ATB 12/30/94) PARRDR> PARRDR>! PARRDR>!Please cite the following reference when using these parameters: PARRDR>!G. Parkinson, J. Vojtechovsky, L. Clowney, A.T. Brunger, H.M. Berman, PARRDR>! New Parameters for the Refinement of Nucleic Acid Containing Structures, PARRDR>! Acta Cryst. D, 52, 57-64 (1996). PARRDR>! PARRDR>! Oct. 8, 1996 - Modified by Alexey Bochkarev (McMaster University) PARRDR>! to process properly 5PHO (5'-terminus with phosphate) patch. PARRDR>! Geometry and charges of -O5'-PO3 group were taken from PARRDR>! Saenger W. 1984. Principles of Nucleic Acid Structure PARRDR>! All modifications are placed between: PARRDR>!***AB*** PARRDR>!....included fragment PARRDR>!***AB end*** PARRDR>! New atomic types were introduced (see dna-rna.top) to describe PARRDR>! -O5'-PO3 group: O5H (O5') O1PH (O1P) O2PH (O2P) PARRDR>! in addition to existing OH (O5T) PARRDR> PARRDR>set echo=false end Program version= 1.1 File version= 1.1 PARRDR> PARRDR> @@CNS_TOPPAR:ion.param ASSFIL: file /usr/local/cns/libraries/toppar/ion.param opened. PARRDR>remarks file toppar/ion.param PARRDR>remarks nonbonded parameters for common ions PARRDR>remarks new parameters derived from literature for single atom species PARRDR>remarks PDA 02/09/99 PARRDR> PARRDR>set echo=off end Program version= 1.1 File version= 1.1 PARRDR> @@CNS_TOPPAR:water.param ASSFIL: file /usr/local/cns/libraries/toppar/water.param opened. PARRDR>remarks file toppar/water.param PARRDR>remarks water parameters for structure determination PARRDR>remarks PARRDR>remarks available: Jorgensen TIPS3P model PARRDR> PARRDR>set echo=false end Program version= 1.1 File version= 1.1 PARRDR> @@CNS_TOPPAR:carbohydrate.param ASSFIL: file /usr/local/cns/libraries/toppar/carbohydrate.param opened. PARRDR>remarks file toppar/carbohydrate.param PARRDR>REMARKS Parameter file for pyranose sugars for crystallographic PARRDR>remarks structure determination. PARRDR>remarks PARRDR> PARRDR>REMARKS Bill Weis 10-July-1988 PARRDR>REMARKS Additions for atom type combinations not covered in PARAM19X.PRO. PARRDR>REMARKS Needed additions are for ether oxygen and aliphatic carbon in all-atom PARRDR>REMARKS representation used for sugars (type CC). Ditto for type HA. PARRDR>REMARKS Values from J. Brady glucose parameters unless noted. PARRDR>REMARKS These should be sufficient for refinement. PARRDR> PARRDR>REMARKS Additions 6-March-1992 Bill Weis PARRDR>REMARKS New atom types CCA, CCE, OA for the C1 & O1 positions to account PARRDR>REMARKS for different bond and angle values due to the anomeric effect. PARRDR>REMARKS More accurate equilibrium values for bond angle around this oxygen PARRDR>REMARKS in glycosidic linkages. CCE for equatorial O1, CCA for PARRDR>REMAKRS axial O1. For free sugar, keep OH1 as O1 atomtype; changed to OA PARRDR>REMARKS for linkages. PARRDR>REMARKS References: G.A. Jeffrey (1990) Acta Cryst B46, 89-103; PARRDR>REMARKS K. Hirotsu & A.Shimada, (1974) Bull. Chem. Soc. Japan, 47, 1872-1879. PARRDR> PARRDR>REMARKS This set has been modified to be roughly consistent with PARRDR>REMARKS the csd-derived protein parameters of Engh and Huber. PARRDR>REMARKS New atom type CC6 for exocyclic 6 carbon PARRDR>REMARKS Bill Weis 5/11/92 PARRDR> PARRDR>set echo=false end Program version= 1.1 File version= 1.1 PARRDR> PARRDR>end CNSsolve> CNSsolve>structure @rf0.mtf end ASSFIL: file rf0.mtf opened. STRUcture>data_cns_mtf REMARKS FILENAME="rf0.mtf" REMARKS DATE:30-Oct-12 19:17:06 created by user: REMARKS VERSION:1.1 Status of internal molecular topology database: -> NATOM= 3340(MAXA= 600000) NBOND= 3415(MAXB= 600000) -> NTHETA= 4633(MAXT= 1200000) NGRP= 429(MAXGRP= 600000) -> NPHI= 2120(MAXP= 1200000) NIMPHI= 1457(MAXIMP= 600000) -> NNB= 0(MAXNB= 600000) STRUcture> STRUcture> end CNSsolve> CNSsolve>do (name="O") ( name OT1 ) SELRPN: 0 atoms have been selected out of 3340 CNSsolve>do (name="OT") ( name OT2 ) SELRPN: 0 atoms have been selected out of 3340 CNSsolve>do (name="CD1") ( name CD and resname ile ) SELRPN: 0 atoms have been selected out of 3340 CNSsolve>do (name="OXT") ( name OT ) SELRPN: 0 atoms have been selected out of 3340 CNSsolve> CNSsolve> CNSsolve>evaluate ($frame = 1) EVALUATE: symbol $FRAME set to 1.00000 (real) CNSsolve>evaluate ($inframe = 0) EVALUATE: symbol $INFRAME set to 0.00000 (real) CNSsolve> CNSsolve>{+ **** load first frame **** +} CNSsolve>coordinates @rf0.pdb end ASSFIL: file rf0.pdb opened. COOR>REMARK FILENAME="rf0.pdb" COOR>REMARK DATE:30-Oct-12 19:17:06 created by user: COOR>REMARK VERSION:1.1 COOR>ATOM 1 CB MET 1 55.538 43.965 48.682 1.00 0.00 BBBB COOR>ATOM 2 CG MET 1 55.173 45.446 48.836 1.00 0.00 BBBB CNSsolve> end %CNS-ERR: "END" not allowed. "STOP" terminates program CNSsolve>delete selection=( name = OT* ) end SELRPN: 0 atoms have been selected out of 3340 Status of internal molecular topology database: -> NATOM= 3340(MAXA= 600000) NBOND= 3415(MAXB= 600000) -> NTHETA= 4633(MAXT= 1200000) NGRP= 429(MAXGRP= 600000) -> NPHI= 2120(MAXP= 1200000) NIMPHI= 1457(MAXIMP= 600000) -> NNB= 0(MAXNB= 600000) CNSsolve>delete selection=( hydrogen ) end SELRPN: 0 atoms have been selected out of 3340 Status of internal molecular topology database: -> NATOM= 3340(MAXA= 600000) NBOND= 3415(MAXB= 600000) -> NTHETA= 4633(MAXT= 1200000) NGRP= 429(MAXGRP= 600000) -> NPHI= 2120(MAXP= 1200000) NIMPHI= 1457(MAXIMP= 600000) -> NNB= 0(MAXNB= 600000) CNSsolve>delete selection=( not known ) end SELRPN: 0 atoms have been selected out of 3340 Status of internal molecular topology database: -> NATOM= 3340(MAXA= 600000) NBOND= 3415(MAXB= 600000) -> NTHETA= 4633(MAXT= 1200000) NGRP= 429(MAXGRP= 600000) -> NPHI= 2120(MAXP= 1200000) NIMPHI= 1457(MAXIMP= 600000) -> NNB= 0(MAXNB= 600000) CNSsolve> CNSsolve>write coordinates output=if0.pdb end ASSFIL: file if0.pdb opened. CNSsolve>call frame_eng (myframe=1; eng=$ener;) PROC-DECLARATION>(myframe ; eng ;) PROC-INVOCATION> (myframe=1; eng=$ener;) &_2_MYFRAME set to 1 &_2_ENG set to $_1_ENER CNSsolve> set echo=off message=off display="stats.tmp" end %WDSUB-ERR: symbol not found: display $estat $_1_ENER ^^^^^^^^ CNSsolve> CNSsolve>{+ Done processing first frame (now in final state) +} CNSsolve> CNSsolve>coor swap end COOR: selected coordinates swaped (main<->comp) %COOR-ERR: 3340 missing coordinates encountered CNSsolve> CNSsolve>evaluate ($infile = "rf1.pdb") EVALUATE: symbol $INFILE set to "rf1.pdb" (string) CNSsolve>coordinates @$infile end ASSFIL: file rf1.pdb opened. COOR>REMARK FILENAME="rf1.pdb" COOR>REMARK DATE:30-Oct-12 19:17:06 created by user: COOR>REMARK VERSION:1.1 COOR>ATOM 1 CB MET 1 55.000 45.020 51.660 1.00 0.00 BBBB COOR>ATOM 2 CG MET 1 54.180 46.300 51.850 1.00 0.00 BBBB CNSsolve> end %CNS-ERR: "END" not allowed. "STOP" terminates program CNSsolve>delete selection=( name = OT* ) end SELRPN: 0 atoms have been selected out of 3340 Status of internal molecular topology database: -> NATOM= 3340(MAXA= 600000) NBOND= 3415(MAXB= 600000) -> NTHETA= 4633(MAXT= 1200000) NGRP= 429(MAXGRP= 600000) -> NPHI= 2120(MAXP= 1200000) NIMPHI= 1457(MAXIMP= 600000) -> NNB= 0(MAXNB= 600000) CNSsolve>delete selection=( hydrogen ) end SELRPN: 0 atoms have been selected out of 3340 Status of internal molecular topology database: -> NATOM= 3340(MAXA= 600000) NBOND= 3415(MAXB= 600000) -> NTHETA= 4633(MAXT= 1200000) NGRP= 429(MAXGRP= 600000) -> NPHI= 2120(MAXP= 1200000) NIMPHI= 1457(MAXIMP= 600000) -> NNB= 0(MAXNB= 600000) CNSsolve>delete selection=( not known ) end SELRPN: 0 atoms have been selected out of 3340 Status of internal molecular topology database: -> NATOM= 3340(MAXA= 600000) NBOND= 3415(MAXB= 600000) -> NTHETA= 4633(MAXT= 1200000) NGRP= 429(MAXGRP= 600000) -> NPHI= 2120(MAXP= 1200000) NIMPHI= 1457(MAXIMP= 600000) -> NNB= 0(MAXNB= 600000) CNSsolve>coor swap end COOR: selected coordinates swaped (main<->comp) CNSsolve> CNSsolve>evaluate ($adv = &outframes - 1) EVALUATE: symbol $ADV set to 9.00000 (real) CNSsolve> CNSsolve>{+ ================= ADIABATIC MAPPING STEP =================== +} CNSsolve>{+ This is the loop that actually morphs the two files. This +} CNSsolve>{+ used to be done via a modification to corman.f, but I've +} CNSsolve>{+ moved it entirely into this script. All that's going on +} CNSsolve>{+ here is linear interpolation plus energy minimization. +} CNSsolve>{+ ============================================================ +} CNSsolve> CNSsolve>while ($adv > 0) loop morph NEXTCD: condition evaluated as true CNSsolve> evaluate ($outfile = "if" + encode($frame) + ".pdb") EVALUATE: symbol $OUTFILE set to "if1.pdb" (string) CNSsolve> CNSsolve> if ($adv = 1) then NEXTCD: condition evaluated as false CNSsolve> coor swap end CNSsolve> else CNSsolve> set echo=off message=off end POWELL: number of degrees of freedom= 10020 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 8048 exclusions and 5149 interactions(1-4) NBONDS: found 103241 intra-atom interactions NBONDS: found 103223 intra-atom interactions NBONDS: found 103190 intra-atom interactions NBONDS: found 103177 intra-atom interactions NBONDS: found 103175 intra-atom interactions NBONDS: found 103151 intra-atom interactions POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> call frame_eng (myframe=$frame; eng=$ener;) PROC-DECLARATION>(myframe ; eng ;) PROC-INVOCATION> (myframe=$frame; eng=$ener;) &_2_MYFRAME set to $_1_FRAME &_2_ENG set to $_1_ENER CNSsolve> set echo=off message=off display="stats.tmp" end CNSsolve> end if CNSsolve> CNSsolve> write coordinates output=$outfile end ASSFIL: file if1.pdb opened. CNSsolve> evaluate ($adv = $adv - 1) EVALUATE: symbol $ADV set to 8.00000 (real) CNSsolve> evaluate ($frame = $frame + 1) EVALUATE: symbol $FRAME set to 2.00000 (real) CNSsolve>end loop morph CNSsolve>while ($adv > 0) loop morph NEXTCD: condition evaluated as true CNSsolve> evaluate ($outfile = "if" + encode($frame) + ".pdb") EVALUATE: symbol $OUTFILE set to "if2.pdb" (string) CNSsolve> CNSsolve> if ($adv = 1) then NEXTCD: condition evaluated as false CNSsolve> coor swap end CNSsolve> else CNSsolve> set echo=off message=off end POWELL: number of degrees of freedom= 10020 NBONDS: found 103637 intra-atom interactions NBONDS: found 103506 intra-atom interactions NBONDS: found 103416 intra-atom interactions POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> call frame_eng PROC-DECLARATION>(myframe ; eng ;) PROC-INVOCATION> (myframe=$frame; eng=$ener;) &_2_MYFRAME set to $_1_FRAME &_2_ENG set to $_1_ENER CNSsolve> set echo=off message=off display="stats.tmp" end CNSsolve> end if CNSsolve> CNSsolve> write coordinates output=$outfile end ASSFIL: file if2.pdb opened. CNSsolve> evaluate ($adv = $adv - 1) EVALUATE: symbol $ADV set to 7.00000 (real) CNSsolve> evaluate ($frame = $frame + 1) EVALUATE: symbol $FRAME set to 3.00000 (real) CNSsolve>end loop morph CNSsolve>while ($adv > 0) loop morph NEXTCD: condition evaluated as true CNSsolve> evaluate ($outfile = "if" + encode($frame) + ".pdb") EVALUATE: symbol $OUTFILE set to "if3.pdb" (string) CNSsolve> CNSsolve> if ($adv = 1) then NEXTCD: condition evaluated as false CNSsolve> coor swap end CNSsolve> else CNSsolve> set echo=off message=off end POWELL: number of degrees of freedom= 10020 NBONDS: found 103794 intra-atom interactions NBONDS: found 103755 intra-atom interactions NBONDS: found 103696 intra-atom interactions NBONDS: found 103603 intra-atom interactions NBONDS: found 103403 intra-atom interactions POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> call frame_eng PROC-DECLARATION>(myframe ; eng ;) PROC-INVOCATION> (myframe=$frame; eng=$ener;) &_2_MYFRAME set to $_1_FRAME &_2_ENG set to $_1_ENER CNSsolve> set echo=off message=off display="stats.tmp" end CNSsolve> end if CNSsolve> CNSsolve> write coordinates output=$outfile end ASSFIL: file if3.pdb opened. CNSsolve> evaluate ($adv = $adv - 1) EVALUATE: symbol $ADV set to 6.00000 (real) CNSsolve> evaluate ($frame = $frame + 1) EVALUATE: symbol $FRAME set to 4.00000 (real) CNSsolve>end loop morph CNSsolve>while ($adv > 0) loop morph NEXTCD: condition evaluated as true CNSsolve> evaluate ($outfile = "if" + encode($frame) + ".pdb") EVALUATE: symbol $OUTFILE set to "if4.pdb" (string) CNSsolve> CNSsolve> if ($adv = 1) then NEXTCD: condition evaluated as false CNSsolve> coor swap end CNSsolve> else CNSsolve> set echo=off message=off end POWELL: number of degrees of freedom= 10020 NBONDS: found 104051 intra-atom interactions NBONDS: found 104052 intra-atom interactions NBONDS: found 104024 intra-atom interactions NBONDS: found 103993 intra-atom interactions NBONDS: found 103937 intra-atom interactions NBONDS: found 103953 intra-atom interactions NBONDS: found 103851 intra-atom interactions NBONDS: found 103665 intra-atom interactions POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> call frame_eng PROC-DECLARATION>(myframe ; eng ;) PROC-INVOCATION> (myframe=$frame; eng=$ener;) &_2_MYFRAME set to $_1_FRAME &_2_ENG set to $_1_ENER CNSsolve> set echo=off message=off display="stats.tmp" end CNSsolve> end if CNSsolve> CNSsolve> write coordinates output=$outfile end ASSFIL: file if4.pdb opened. CNSsolve> evaluate ($adv = $adv - 1) EVALUATE: symbol $ADV set to 5.00000 (real) CNSsolve> evaluate ($frame = $frame + 1) EVALUATE: symbol $FRAME set to 5.00000 (real) CNSsolve>end loop morph CNSsolve>while ($adv > 0) loop morph NEXTCD: condition evaluated as true CNSsolve> evaluate ($outfile = "if" + encode($frame) + ".pdb") EVALUATE: symbol $OUTFILE set to "if5.pdb" (string) CNSsolve> CNSsolve> if ($adv = 1) then NEXTCD: condition evaluated as false CNSsolve> coor swap end CNSsolve> else CNSsolve> set echo=off message=off end POWELL: number of degrees of freedom= 10020 %atoms "BBBB-265 -LEU -O " and "BBBB-266 -HIS -CB " only 1.24 A apart %atoms "BBBB-277 -SER -O " and "BBBB-280 -SER -OG " only 1.45 A apart NBONDS: found 104375 intra-atom interactions NBONDS: found 2 nonbonded violations NBONDS: found 104355 intra-atom interactions NBONDS: found 104363 intra-atom interactions NBONDS: found 104334 intra-atom interactions NBONDS: found 104262 intra-atom interactions NBONDS: found 104102 intra-atom interactions POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> call frame_eng PROC-DECLARATION>(myframe ; eng ;) PROC-INVOCATION> (myframe=$frame; eng=$ener;) &_2_MYFRAME set to $_1_FRAME &_2_ENG set to $_1_ENER CNSsolve> set echo=off message=off display="stats.tmp" end CNSsolve> end if CNSsolve> CNSsolve> write coordinates output=$outfile end ASSFIL: file if5.pdb opened. CNSsolve> evaluate ($adv = $adv - 1) EVALUATE: symbol $ADV set to 4.00000 (real) CNSsolve> evaluate ($frame = $frame + 1) EVALUATE: symbol $FRAME set to 6.00000 (real) CNSsolve>end loop morph CNSsolve>while ($adv > 0) loop morph NEXTCD: condition evaluated as true CNSsolve> evaluate ($outfile = "if" + encode($frame) + ".pdb") EVALUATE: symbol $OUTFILE set to "if6.pdb" (string) CNSsolve> CNSsolve> if ($adv = 1) then NEXTCD: condition evaluated as false CNSsolve> coor swap end CNSsolve> else CNSsolve> set echo=off message=off end POWELL: number of degrees of freedom= 10020 %atoms "BBBB-265 -LEU -C " and "BBBB-266 -HIS -CG " only 1.44 A apart %atoms "BBBB-265 -LEU -O " and "BBBB-266 -HIS -CB " only 1.46 A apart %atoms "BBBB-281 -GLN -CA " and "BBBB-281 -GLN -OE1 " only 1.46 A apart NBONDS: found 104859 intra-atom interactions NBONDS: found 3 nonbonded violations NBONDS: found 104882 intra-atom interactions NBONDS: found 104836 intra-atom interactions NBONDS: found 104760 intra-atom interactions NBONDS: found 104612 intra-atom interactions NBONDS: found 104450 intra-atom interactions POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> call frame_eng PROC-DECLARATION>(myframe ; eng ;) PROC-INVOCATION> (myframe=$frame; eng=$ener;) &_2_MYFRAME set to $_1_FRAME &_2_ENG set to $_1_ENER CNSsolve> set echo=off message=off display="stats.tmp" end CNSsolve> end if CNSsolve> CNSsolve> write coordinates output=$outfile end ASSFIL: file if6.pdb opened. CNSsolve> evaluate ($adv = $adv - 1) EVALUATE: symbol $ADV set to 3.00000 (real) CNSsolve> evaluate ($frame = $frame + 1) EVALUATE: symbol $FRAME set to 7.00000 (real) CNSsolve>end loop morph CNSsolve>while ($adv > 0) loop morph NEXTCD: condition evaluated as true CNSsolve> evaluate ($outfile = "if" + encode($frame) + ".pdb") EVALUATE: symbol $OUTFILE set to "if7.pdb" (string) CNSsolve> CNSsolve> if ($adv = 1) then NEXTCD: condition evaluated as false CNSsolve> coor swap end CNSsolve> else CNSsolve> set echo=off message=off end POWELL: number of degrees of freedom= 10020 %atoms "BBBB-248 -LEU -CG " and "BBBB-248 -LEU -O " only 1.21 A apart %atoms "BBBB-265 -LEU -N " and "BBBB-266 -HIS -CE1 " only 1.03 A apart %atoms "BBBB-265 -LEU -CA " and "BBBB-266 -HIS -ND1 " only 1.25 A apart %atoms "BBBB-265 -LEU -CA " and "BBBB-266 -HIS -CE1 " only 0.57 A apart %atoms "BBBB-265 -LEU -CA " and "BBBB-266 -HIS -NE2 " only 0.89 A apart %atoms "BBBB-265 -LEU -CB " and "BBBB-266 -HIS -CD2 " only 1.39 A apart %atoms "BBBB-265 -LEU -CB " and "BBBB-266 -HIS -CE1 " only 1.22 A apart %atoms "BBBB-265 -LEU -CB " and "BBBB-266 -HIS -NE2 " only 0.31 A apart %atoms "BBBB-265 -LEU -CG " and "BBBB-266 -HIS -NE2 " only 1.34 A apart %atoms "BBBB-265 -LEU -C " and "BBBB-266 -HIS -CG " only 0.66 A apart %atoms "BBBB-265 -LEU -C " and "BBBB-266 -HIS -CD2 " only 1.32 A apart %atoms "BBBB-265 -LEU -C " and "BBBB-266 -HIS -ND1 " only 0.81 A apart %atoms "BBBB-265 -LEU -O " and "BBBB-266 -HIS -CB " only 1.31 A apart %atoms "BBBB-265 -LEU -O " and "BBBB-266 -HIS -CG " only 1.14 A apart %atoms "BBBB-265 -LEU -O " and "BBBB-266 -HIS -ND1 " only 1.25 A apart %atoms "BBBB-266 -HIS -N " and "BBBB-266 -HIS -CD2 " only 1.07 A apart %atoms "BBBB-281 -GLN -OE1 " and "BBBB-281 -GLN -C " only 1.42 A apart NBONDS: found 105270 intra-atom interactions NBONDS: found 17 nonbonded violations %atoms "BBBB-248 -LEU -CG " and "BBBB-248 -LEU -O " only 1.48 A apart %atoms "BBBB-265 -LEU -N " and "BBBB-266 -HIS -CE1 " only 1.24 A apart %atoms "BBBB-265 -LEU -CA " and "BBBB-266 -HIS -ND1 " only 1.49 A apart %atoms "BBBB-265 -LEU -CA " and "BBBB-266 -HIS -CE1 " only 1.02 A apart %atoms "BBBB-265 -LEU -CA " and "BBBB-266 -HIS -NE2 " only 1.44 A apart %atoms "BBBB-265 -LEU -CB " and "BBBB-266 -HIS -NE2 " only 1.07 A apart %atoms "BBBB-265 -LEU -CG " and "BBBB-266 -HIS -NE2 " only 1.33 A apart %atoms "BBBB-265 -LEU -C " and "BBBB-266 -HIS -CG " only 1.35 A apart %atoms "BBBB-265 -LEU -C " and "BBBB-266 -HIS -CD2 " only 1.47 A apart %atoms "BBBB-265 -LEU -O " and "BBBB-266 -HIS -CB " only 1.35 A apart %atoms "BBBB-265 -LEU -O " and "BBBB-266 -HIS -CG " only 1.30 A apart %atoms "BBBB-266 -HIS -N " and "BBBB-266 -HIS -CD2 " only 1.44 A apart %atoms "BBBB-281 -GLN -OE1 " and "BBBB-281 -GLN -C " only 1.43 A apart NBONDS: found 105257 intra-atom interactions NBONDS: found 13 nonbonded violations %atoms "BBBB-265 -LEU -O " and "BBBB-266 -HIS -CB " only 1.47 A apart %atoms "BBBB-281 -GLN -OE1 " and "BBBB-281 -GLN -C " only 1.45 A apart NBONDS: found 105240 intra-atom interactions NBONDS: found 2 nonbonded violations NBONDS: found 105243 intra-atom interactions NBONDS: found 105231 intra-atom interactions NBONDS: found 105251 intra-atom interactions NBONDS: found 105248 intra-atom interactions NBONDS: found 105251 intra-atom interactions NBONDS: found 105240 intra-atom interactions NBONDS: found 105198 intra-atom interactions NBONDS: found 105150 intra-atom interactions NBONDS: found 105075 intra-atom interactions NBONDS: found 104978 intra-atom interactions POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> call frame_eng PROC-DECLARATION>(myframe ; eng ;) PROC-INVOCATION> (myframe=$frame; eng=$ener;) &_2_MYFRAME set to $_1_FRAME &_2_ENG set to $_1_ENER CNSsolve> set echo=off message=off display="stats.tmp" end CNSsolve> end if CNSsolve> CNSsolve> write coordinates output=$outfile end ASSFIL: file if7.pdb opened. CNSsolve> evaluate ($adv = $adv - 1) EVALUATE: symbol $ADV set to 2.00000 (real) CNSsolve> evaluate ($frame = $frame + 1) EVALUATE: symbol $FRAME set to 8.00000 (real) CNSsolve>end loop morph CNSsolve>while ($adv > 0) loop morph NEXTCD: condition evaluated as true CNSsolve> evaluate ($outfile = "if" + encode($frame) + ".pdb") EVALUATE: symbol $OUTFILE set to "if8.pdb" (string) CNSsolve> CNSsolve> if ($adv = 1) then NEXTCD: condition evaluated as false CNSsolve> coor swap end CNSsolve> else CNSsolve> set echo=off message=off end POWELL: number of degrees of freedom= 10020 %atoms "BBBB-248 -LEU -CG " and "BBBB-248 -LEU -O " only 1.48 A apart %atoms "BBBB-248 -LEU -CD1 " and "BBBB-248 -LEU -C " only 0.87 A apart %atoms "BBBB-248 -LEU -CD1 " and "BBBB-248 -LEU -O " only 1.23 A apart %atoms "BBBB-248 -LEU -CD1 " and "BBBB-249 -ASN -N " only 0.83 A apart %atoms "BBBB-265 -LEU -N " and "BBBB-266 -HIS -CE1 " only 1.45 A apart %atoms "BBBB-265 -LEU -CA " and "BBBB-266 -HIS -CE1 " only 1.04 A apart %atoms "BBBB-265 -LEU -CA " and "BBBB-266 -HIS -NE2 " only 1.30 A apart %atoms "BBBB-265 -LEU -C " and "BBBB-266 -HIS -CG " only 1.01 A apart %atoms "BBBB-265 -LEU -C " and "BBBB-266 -HIS -CD2 " only 1.13 A apart %atoms "BBBB-265 -LEU -C " and "BBBB-266 -HIS -ND1 " only 1.22 A apart %atoms "BBBB-265 -LEU -C " and "BBBB-266 -HIS -CE1 " only 1.47 A apart %atoms "BBBB-265 -LEU -C " and "BBBB-266 -HIS -NE2 " only 1.20 A apart %atoms "BBBB-265 -LEU -O " and "BBBB-266 -HIS -CB " only 1.31 A apart %atoms "BBBB-265 -LEU -O " and "BBBB-266 -HIS -CG " only 0.95 A apart %atoms "BBBB-266 -HIS -N " and "BBBB-266 -HIS -CD2 " only 0.41 A apart %atoms "BBBB-266 -HIS -N " and "BBBB-266 -HIS -NE2 " only 1.06 A apart %atoms "BBBB-281 -GLN -CA " and "BBBB-281 -GLN -OE1 " only 1.01 A apart %atoms "BBBB-281 -GLN -OE1 " and "BBBB-281 -GLN -C " only 1.14 A apart NBONDS: found 105745 intra-atom interactions NBONDS: found 18 nonbonded violations %atoms "BBBB-248 -LEU -CG " and "BBBB-248 -LEU -O " only 1.49 A apart %atoms "BBBB-248 -LEU -CD1 " and "BBBB-248 -LEU -C " only 1.29 A apart %atoms "BBBB-248 -LEU -CD1 " and "BBBB-248 -LEU -O " only 1.44 A apart %atoms "BBBB-248 -LEU -CD1 " and "BBBB-249 -ASN -N " only 1.50 A apart %atoms "BBBB-265 -LEU -CA " and "BBBB-266 -HIS -CE1 " only 1.26 A apart %atoms "BBBB-265 -LEU -CA " and "BBBB-266 -HIS -NE2 " only 1.37 A apart %atoms "BBBB-265 -LEU -C " and "BBBB-266 -HIS -ND1 " only 1.31 A apart %atoms "BBBB-265 -LEU -C " and "BBBB-266 -HIS -NE2 " only 1.28 A apart %atoms "BBBB-265 -LEU -O " and "BBBB-266 -HIS -CB " only 1.44 A apart %atoms "BBBB-266 -HIS -N " and "BBBB-266 -HIS -CD2 " only 0.75 A apart %atoms "BBBB-266 -HIS -N " and "BBBB-266 -HIS -NE2 " only 0.98 A apart %atoms "BBBB-281 -GLN -CA " and "BBBB-281 -GLN -OE1 " only 1.25 A apart %atoms "BBBB-281 -GLN -OE1 " and "BBBB-281 -GLN -C " only 1.17 A apart NBONDS: found 105742 intra-atom interactions NBONDS: found 13 nonbonded violations %atoms "BBBB-265 -LEU -C " and "BBBB-266 -HIS -ND1 " only 1.43 A apart %atoms "BBBB-281 -GLN -CA " and "BBBB-281 -GLN -OE1 " only 1.50 A apart %atoms "BBBB-281 -GLN -OE1 " and "BBBB-281 -GLN -C " only 1.36 A apart %atoms "BBBB-281 -GLN -OE1 " and "BBBB-281 -GLN -O " only 1.49 A apart NBONDS: found 105743 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms "BBBB-281 -GLN -OE1 " and "BBBB-281 -GLN -O " only 1.25 A apart NBONDS: found 105741 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 105728 intra-atom interactions %atoms "BBBB-281 -GLN -CD " and "BBBB-281 -GLN -C " only 0.61 A apart %atoms "BBBB-281 -GLN -OE1 " and "BBBB-283 -TYR -C " only 1.13 A apart %atoms "BBBB-281 -GLN -OE1 " and "BBBB-284 -ARG -N " only 1.37 A apart NBONDS: found 105695 intra-atom interactions NBONDS: found 3 nonbonded violations NBONDS: found 105728 intra-atom interactions NBONDS: found 105721 intra-atom interactions NBONDS: found 105719 intra-atom interactions NBONDS: found 105762 intra-atom interactions NBONDS: found 105735 intra-atom interactions NBONDS: found 105723 intra-atom interactions NBONDS: found 105746 intra-atom interactions NBONDS: found 105745 intra-atom interactions NBONDS: found 105718 intra-atom interactions NBONDS: found 105731 intra-atom interactions NBONDS: found 105670 intra-atom interactions POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> call frame_eng PROC-DECLARATION>(myframe ; eng ;) PROC-INVOCATION> (myframe=$frame; eng=$ener;) &_2_MYFRAME set to $_1_FRAME &_2_ENG set to $_1_ENER CNSsolve> set echo=off message=off display="stats.tmp" end CNSsolve> end if CNSsolve> CNSsolve> write coordinates output=$outfile end ASSFIL: file if8.pdb opened. CNSsolve> evaluate ($adv = $adv - 1) EVALUATE: symbol $ADV set to 1.00000 (real) CNSsolve> evaluate ($frame = $frame + 1) EVALUATE: symbol $FRAME set to 9.00000 (real) CNSsolve>end loop morph CNSsolve>while ($adv > 0) loop morph NEXTCD: condition evaluated as true CNSsolve> evaluate ($outfile = "if" + encode($frame) + ".pdb") EVALUATE: symbol $OUTFILE set to "if9.pdb" (string) CNSsolve> CNSsolve> if ($adv = 1) then NEXTCD: condition evaluated as true CNSsolve> coor swap end COOR: selected coordinates swaped (main<->comp) CNSsolve> else CNSsolve> set echo=off message=off end CNSsolve> CNSsolve> {+ Linear interpolation step +} CNSsolve> for $atm in id (known) loop advance CNSsolve> do ( x = x + ((xcomp - x) / $adv) ) (id $atm) CNSsolve> do ( y = y + ((ycomp - y) / $adv) ) (id $atm) CNSsolve> do ( z = z + ((zcomp - z) / $adv) ) (id $atm) CNSsolve> end loop advance CNSsolve> CNSsolve> minimize powell CNSsolve> nstep = &morph_nsteps CNSsolve> drop = &morph_drop CNSsolve> end CNSsolve> set echo=on message=on end CNSsolve> CNSsolve> call frame_eng CNSsolve>(myframe ; eng ;) CNSsolve> (myframe=$frame; eng=$ener;) CNSsolve> set echo=off message=off display="stats.tmp" end CNSsolve> evaluate ($estat = "energy_frame" + encode(&myframe + 1)) CNSsolve> display $estat &eng CNSsolve> set echo=on message=all display=OUTPUT end CNSsolve> end if CNSsolve> CNSsolve> write coordinates output=$outfile end ASSFIL: file if9.pdb opened. CNSsolve> evaluate ($adv = $adv - 1) EVALUATE: symbol $ADV set to 0.00000 (real) CNSsolve> evaluate ($frame = $frame + 1) EVALUATE: symbol $FRAME set to 10.0000 (real) CNSsolve>end loop morph CNSsolve>while ($adv > 0) loop morph NEXTCD: condition evaluated as false CNSsolve> evaluate ($outfile = "if" + encode($frame) + ".pdb") CNSsolve> CNSsolve> if ($adv = 1) then CNSsolve> coor swap end CNSsolve> else CNSsolve> set echo=off message=off end CNSsolve> CNSsolve> {+ Linear interpolation step +} CNSsolve> for $atm in id (known) loop advance CNSsolve> do ( x = x + ((xcomp - x) / $adv) ) (id $atm) CNSsolve> do ( y = y + ((ycomp - y) / $adv) ) (id $atm) CNSsolve> do ( z = z + ((zcomp - z) / $adv) ) (id $atm) CNSsolve> end loop advance CNSsolve> CNSsolve> minimize powell CNSsolve> nstep = &morph_nsteps CNSsolve> drop = &morph_drop CNSsolve> end CNSsolve> set echo=on message=on end CNSsolve> CNSsolve> call frame_eng CNSsolve>(myframe ; eng ;) CNSsolve> (myframe=$frame; eng=$ener;) CNSsolve> set echo=off message=off display="stats.tmp" end CNSsolve> evaluate ($estat = "energy_frame" + encode(&myframe + 1)) CNSsolve> display $estat &eng CNSsolve> set echo=on message=all display=OUTPUT end CNSsolve> end if CNSsolve> CNSsolve> write coordinates output=$outfile end CNSsolve> evaluate ($adv = $adv - 1) CNSsolve> evaluate ($frame = $frame + 1) CNSsolve>end loop morph CNSsolve> CNSsolve>{+ Bye! +} CNSsolve> CNSsolve>stop ============================================================ Maximum dynamic memory allocation: 4111040 bytes Maximum dynamic memory overhead: 632 bytes Program started at: 19:17:06 on 30-Oct-12 Program stopped at: 19:18:00 on 30-Oct-12 CPU time used: 39.4800 seconds ============================================================