USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 342 hydrogens (0 hets) HEADER HORMONE/GROWTH FACTOR 02-OCT-01 1K37 TITLE NMR STRUCTURE OF HUMAN EPIREGULIN COMPND MOL_ID: 1; COMPND 2 MOLECULE: EPIREGULIN; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: RESIDUES 1-46; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: AD494; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET32A KEYWDS EGF-LIKE FOLD, HORMONE/GROWTH FACTOR COMPLEX EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR K.SATO,K.MIURA,M.TADA,T.AIZAWA,K.MIYAMOTO,K.KAWANO REVDAT 3 24-FEB-09 1K37 1 VERSN REVDAT 2 17-FEB-04 1K37 1 JRNL REVDAT 1 30-SEP-03 1K37 0 JRNL AUTH K.SATO,T.NAKAMURA,M.MIZUGUCHI,K.MIURA,M.TADA, JRNL AUTH 2 T.AIZAWA,T.GOMI,K.MIYAMOTO,K.KAWANO JRNL TITL SOLUTION STRUCTURE OF EPIREGULIN AND THE EFFECT OF JRNL TITL 2 ITS C-TERMINAL DOMAIN FOR RECEPTOR BINDING AFFINITY JRNL REF FEBS LETT. V. 553 232 2003 JRNL REFN ISSN 0014-5793 JRNL PMID 14572630 JRNL DOI 10.1016/S0014-5793(03)01005-6 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.1 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A TOTAL REMARK 3 OF 604 RESTRAINTS, 556 ARE NOE-DERIVED DISTANCE CONSTRAINTS, REMARK 3 38 DIHEDRAL ANGLE RESTRAINTS, 10 DISTANCE RESTRAINTS FROM REMARK 3 HYDROGEN BONDS. REMARK 4 REMARK 4 1K37 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 09-OCT-01. REMARK 100 THE RCSB ID CODE IS RCSB014503. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 303; 303 REMARK 210 PH : 3.4; 3.4 REMARK 210 IONIC STRENGTH : 0; 0 REMARK 210 PRESSURE : 1ATM; 1ATM REMARK 210 SAMPLE CONTENTS : 1.5MM EPIREGULIN, 90% H2O, REMARK 210 10% D2O; 1.5MM EPIREGULIN, REMARK 210 100% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY, DQF-COSY, 2D TOCSY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : DMX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : X-PLOR 3.1 REMARK 210 METHOD USED : DISTANCE GEOMETRY SIMULATED REMARK 210 ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 50 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST REMARK 210 ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D REMARK 210 HOMONUCLEAR TECHNIQUES. REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 SER A 7 -166.29 -107.16 REMARK 500 ASP A 9 35.38 -95.08 REMARK 500 TYR A 13 -62.16 -158.65 REMARK 500 SER A 26 94.82 -28.55 REMARK 500 THR A 37 40.89 -108.92 REMARK 500 CYS A 41 82.75 32.65 REMARK 500 GLU A 42 -34.14 -143.85 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 ARG A 31 0.30 SIDE_CHAIN REMARK 500 ARG A 40 0.25 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1K36 RELATED DB: PDB REMARK 900 1K36 IS 40 ENSEMBLE STRUCTURES OF EPIREGULIN DBREF 1K37 A 1 46 UNP O14944 EREG_HUMAN 63 108 SEQRES 1 A 46 VAL SER ILE THR LYS CYS SER SER ASP MET ASN GLY TYR SEQRES 2 A 46 CYS LEU HIS GLY GLN CYS ILE TYR LEU VAL ASP MET SER SEQRES 3 A 46 GLN ASN TYR CYS ARG CYS GLU VAL GLY TYR THR GLY VAL SEQRES 4 A 46 ARG CYS GLU HIS PHE PHE LEU HELIX 1 1 SER A 7 ASN A 11 5 5 SHEET 1 A 3 THR A 4 LYS A 5 0 SHEET 2 A 3 GLY A 17 LEU A 22 -1 O TYR A 21 N THR A 4 SHEET 3 A 3 GLN A 27 CYS A 32 -1 O TYR A 29 N ILE A 20 SSBOND *** CYS A 6 CYS A 19 1555 1555 2.59 SSBOND *** CYS A 14 CYS A 30 1555 1555 2.59 SSBOND *** CYS A 32 CYS A 41 1555 1555 2.59 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 HIS : no HE2:sc= -3.3! C(o=-3.7!,f=-9.4!) USER MOD Set 1.2: A 36 TYR OH : rot 180:sc= -0.398 USER MOD Set 2.1: A 32 CYS SG : rot -87:sc= -7.01! USER MOD Set 2.2: A 41 CYS SG : rot -101:sc= -8.62! USER MOD Set 3.1: A 6 CYS SG : rot 155:sc= -6.77! USER MOD Set 3.2: A 14 CYS SG : rot -148:sc= -5.76! USER MOD Set 3.3: A 19 CYS SG : rot -85:sc= -6.19! USER MOD Set 3.4: A 28 ASN : amide:sc= 0 K(o=-25,f=-25) USER MOD Set 3.5: A 30 CYS SG : rot -139:sc= -5.88! USER MOD Single : A 1 VAL N :NH3+ 148:sc= -0.0445 (180deg=-0.493) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0076 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot -135:sc= 0.756 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot 30:sc= -0.0952 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 46:sc= 0.335 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0.00312 USER MOD Single : A 37 THR OG1 : rot -49:sc= 1.03 USER MOD Single : A 43 HIS : no HD1:sc= -7.57! C(o=-7.6!,f=-6.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 10.678 4.817 -12.110 1.00 3.31 N ATOM 2 CA VAL A 1 10.000 3.490 -11.958 1.00 2.80 C ATOM 3 C VAL A 1 10.865 2.539 -11.105 1.00 1.96 C ATOM 4 O VAL A 1 11.172 1.428 -11.501 1.00 2.02 O ATOM 5 CB VAL A 1 9.808 2.967 -13.397 1.00 3.34 C ATOM 6 CG1 VAL A 1 11.159 2.601 -14.029 1.00 3.56 C ATOM 7 CG2 VAL A 1 8.898 1.732 -13.378 1.00 4.15 C ATOM 0 H1 VAL A 1 10.435 5.227 -13.034 1.00 3.31 H new ATOM 0 H2 VAL A 1 10.362 5.457 -11.353 1.00 3.31 H new ATOM 0 H3 VAL A 1 11.708 4.690 -12.048 1.00 3.31 H new ATOM 0 HA VAL A 1 9.044 3.565 -11.440 1.00 2.80 H new ATOM 0 HB VAL A 1 9.348 3.755 -13.994 1.00 3.34 H new ATOM 0 HG11 VAL A 1 10.999 2.235 -15.043 1.00 3.56 H new ATOM 0 HG12 VAL A 1 11.798 3.484 -14.059 1.00 3.56 H new ATOM 0 HG13 VAL A 1 11.640 1.824 -13.435 1.00 3.56 H new ATOM 0 HG21 VAL A 1 8.763 1.364 -14.395 1.00 4.15 H new ATOM 0 HG22 VAL A 1 9.355 0.953 -12.767 1.00 4.15 H new ATOM 0 HG23 VAL A 1 7.929 2.001 -12.958 1.00 4.15 H new ATOM 19 N SER A 2 11.253 2.972 -9.928 1.00 1.53 N ATOM 20 CA SER A 2 12.090 2.107 -9.040 1.00 1.02 C ATOM 21 C SER A 2 11.386 1.889 -7.693 1.00 0.87 C ATOM 22 O SER A 2 11.798 2.406 -6.671 1.00 1.26 O ATOM 23 CB SER A 2 13.399 2.880 -8.857 1.00 1.35 C ATOM 24 OG SER A 2 14.486 1.964 -8.845 1.00 1.97 O ATOM 0 H SER A 2 11.025 3.889 -9.545 1.00 1.53 H new ATOM 0 HA SER A 2 12.262 1.118 -9.464 1.00 1.02 H new ATOM 0 HB2 SER A 2 13.525 3.601 -9.664 1.00 1.35 H new ATOM 0 HB3 SER A 2 13.374 3.445 -7.925 1.00 1.35 H new ATOM 0 HG SER A 2 15.326 2.455 -8.730 1.00 1.97 H new ATOM 30 N ILE A 3 10.323 1.122 -7.684 1.00 0.61 N ATOM 31 CA ILE A 3 9.589 0.869 -6.404 1.00 0.46 C ATOM 32 C ILE A 3 10.309 -0.204 -5.571 1.00 0.47 C ATOM 33 O ILE A 3 10.879 -1.141 -6.103 1.00 0.62 O ATOM 34 CB ILE A 3 8.188 0.395 -6.819 1.00 0.60 C ATOM 35 CG1 ILE A 3 7.284 0.364 -5.582 1.00 0.61 C ATOM 36 CG2 ILE A 3 8.257 -1.008 -7.437 1.00 0.86 C ATOM 37 CD1 ILE A 3 6.177 1.410 -5.728 1.00 0.84 C ATOM 0 H ILE A 3 9.932 0.661 -8.506 1.00 0.61 H new ATOM 0 HA ILE A 3 9.539 1.762 -5.782 1.00 0.46 H new ATOM 0 HB ILE A 3 7.784 1.084 -7.561 1.00 0.60 H new ATOM 0 HG12 ILE A 3 6.848 -0.628 -5.463 1.00 0.61 H new ATOM 0 HG13 ILE A 3 7.871 0.564 -4.685 1.00 0.61 H new ATOM 0 HG21 ILE A 3 7.256 -1.328 -7.725 1.00 0.86 H new ATOM 0 HG22 ILE A 3 8.899 -0.986 -8.318 1.00 0.86 H new ATOM 0 HG23 ILE A 3 8.666 -1.707 -6.707 1.00 0.86 H new ATOM 0 HD11 ILE A 3 5.535 1.386 -4.847 1.00 0.84 H new ATOM 0 HD12 ILE A 3 6.622 2.400 -5.826 1.00 0.84 H new ATOM 0 HD13 ILE A 3 5.583 1.190 -6.615 1.00 0.84 H new ATOM 49 N THR A 4 10.278 -0.070 -4.268 1.00 0.49 N ATOM 50 CA THR A 4 10.948 -1.074 -3.382 1.00 0.63 C ATOM 51 C THR A 4 9.895 -1.779 -2.512 1.00 0.55 C ATOM 52 O THR A 4 8.754 -1.364 -2.454 1.00 0.57 O ATOM 53 CB THR A 4 11.926 -0.263 -2.513 1.00 0.78 C ATOM 54 OG1 THR A 4 12.583 0.718 -3.310 1.00 1.40 O ATOM 55 CG2 THR A 4 12.972 -1.199 -1.897 1.00 0.81 C ATOM 0 H THR A 4 9.815 0.695 -3.777 1.00 0.49 H new ATOM 0 HA THR A 4 11.469 -1.848 -3.946 1.00 0.63 H new ATOM 0 HB THR A 4 11.367 0.231 -1.718 1.00 0.78 H new ATOM 0 HG1 THR A 4 13.203 1.232 -2.751 1.00 1.40 H new ATOM 0 HG21 THR A 4 13.662 -0.620 -1.283 1.00 0.81 H new ATOM 0 HG22 THR A 4 12.473 -1.945 -1.278 1.00 0.81 H new ATOM 0 HG23 THR A 4 13.526 -1.699 -2.692 1.00 0.81 H new ATOM 63 N LYS A 5 10.264 -2.845 -1.845 1.00 0.57 N ATOM 64 CA LYS A 5 9.276 -3.575 -0.988 1.00 0.57 C ATOM 65 C LYS A 5 9.442 -3.192 0.489 1.00 0.53 C ATOM 66 O LYS A 5 10.418 -2.574 0.876 1.00 0.68 O ATOM 67 CB LYS A 5 9.586 -5.060 -1.196 1.00 0.77 C ATOM 68 CG LYS A 5 8.467 -5.706 -2.016 1.00 1.40 C ATOM 69 CD LYS A 5 8.635 -7.227 -2.005 1.00 1.80 C ATOM 70 CE LYS A 5 7.612 -7.865 -2.953 1.00 2.39 C ATOM 71 NZ LYS A 5 8.390 -8.833 -3.780 1.00 3.06 N ATOM 0 H LYS A 5 11.204 -3.241 -1.856 1.00 0.57 H new ATOM 0 HA LYS A 5 8.249 -3.328 -1.257 1.00 0.57 H new ATOM 0 HB2 LYS A 5 10.540 -5.174 -1.710 1.00 0.77 H new ATOM 0 HB3 LYS A 5 9.681 -5.561 -0.233 1.00 0.77 H new ATOM 0 HG2 LYS A 5 7.496 -5.434 -1.602 1.00 1.40 H new ATOM 0 HG3 LYS A 5 8.492 -5.335 -3.040 1.00 1.40 H new ATOM 0 HD2 LYS A 5 9.646 -7.493 -2.312 1.00 1.80 H new ATOM 0 HD3 LYS A 5 8.498 -7.611 -0.994 1.00 1.80 H new ATOM 0 HE2 LYS A 5 6.822 -8.369 -2.397 1.00 2.39 H new ATOM 0 HE3 LYS A 5 7.131 -7.112 -3.577 1.00 2.39 H new ATOM 0 HZ1 LYS A 5 7.753 -9.307 -4.452 1.00 3.06 H new ATOM 0 HZ2 LYS A 5 9.130 -8.325 -4.305 1.00 3.06 H new ATOM 0 HZ3 LYS A 5 8.830 -9.543 -3.161 1.00 3.06 H new ATOM 85 N CYS A 6 8.489 -3.559 1.313 1.00 0.51 N ATOM 86 CA CYS A 6 8.571 -3.227 2.772 1.00 0.59 C ATOM 87 C CYS A 6 9.070 -4.440 3.573 1.00 0.78 C ATOM 88 O CYS A 6 9.380 -5.479 3.017 1.00 1.03 O ATOM 89 CB CYS A 6 7.138 -2.875 3.179 1.00 0.57 C ATOM 90 SG CYS A 6 6.681 -1.263 2.490 1.00 0.73 S ATOM 0 H CYS A 6 7.654 -4.076 1.037 1.00 0.51 H new ATOM 0 HA CYS A 6 9.267 -2.411 2.967 1.00 0.59 H new ATOM 0 HB2 CYS A 6 6.450 -3.641 2.822 1.00 0.57 H new ATOM 0 HB3 CYS A 6 7.054 -2.853 4.266 1.00 0.57 H new ATOM 0 HG CYS A 6 5.390 -1.200 2.354 1.00 0.73 H new ATOM 96 N SER A 7 9.147 -4.311 4.877 1.00 0.96 N ATOM 97 CA SER A 7 9.623 -5.449 5.726 1.00 1.22 C ATOM 98 C SER A 7 8.448 -6.070 6.500 1.00 1.21 C ATOM 99 O SER A 7 7.294 -5.818 6.201 1.00 1.21 O ATOM 100 CB SER A 7 10.638 -4.823 6.687 1.00 1.50 C ATOM 101 OG SER A 7 11.535 -5.829 7.143 1.00 2.05 O ATOM 0 H SER A 7 8.900 -3.465 5.390 1.00 0.96 H new ATOM 0 HA SER A 7 10.063 -6.252 5.134 1.00 1.22 H new ATOM 0 HB2 SER A 7 11.189 -4.028 6.185 1.00 1.50 H new ATOM 0 HB3 SER A 7 10.123 -4.368 7.533 1.00 1.50 H new ATOM 0 HG SER A 7 12.187 -5.432 7.757 1.00 2.05 H new ATOM 107 N SER A 8 8.736 -6.888 7.487 1.00 1.49 N ATOM 108 CA SER A 8 7.640 -7.539 8.279 1.00 1.58 C ATOM 109 C SER A 8 7.044 -6.563 9.309 1.00 1.51 C ATOM 110 O SER A 8 5.859 -6.606 9.584 1.00 2.15 O ATOM 111 CB SER A 8 8.306 -8.722 8.985 1.00 2.05 C ATOM 112 OG SER A 8 7.322 -9.707 9.277 1.00 2.35 O ATOM 0 H SER A 8 9.682 -7.133 7.778 1.00 1.49 H new ATOM 0 HA SER A 8 6.815 -7.852 7.640 1.00 1.58 H new ATOM 0 HB2 SER A 8 9.086 -9.146 8.353 1.00 2.05 H new ATOM 0 HB3 SER A 8 8.788 -8.388 9.904 1.00 2.05 H new ATOM 0 HG SER A 8 7.744 -10.468 9.728 1.00 2.35 H new ATOM 118 N ASP A 9 7.840 -5.679 9.871 1.00 1.51 N ATOM 119 CA ASP A 9 7.294 -4.704 10.868 1.00 1.58 C ATOM 120 C ASP A 9 6.935 -3.378 10.174 1.00 1.43 C ATOM 121 O ASP A 9 7.086 -2.311 10.740 1.00 1.74 O ATOM 122 CB ASP A 9 8.422 -4.498 11.888 1.00 2.12 C ATOM 123 CG ASP A 9 7.821 -4.270 13.279 1.00 2.43 C ATOM 124 OD1 ASP A 9 7.592 -5.248 13.971 1.00 2.78 O ATOM 125 OD2 ASP A 9 7.599 -3.121 13.626 1.00 2.95 O ATOM 0 H ASP A 9 8.839 -5.593 9.682 1.00 1.51 H new ATOM 0 HA ASP A 9 6.383 -5.067 11.343 1.00 1.58 H new ATOM 0 HB2 ASP A 9 9.077 -5.369 11.902 1.00 2.12 H new ATOM 0 HB3 ASP A 9 9.034 -3.643 11.601 1.00 2.12 H new ATOM 130 N MET A 10 6.457 -3.442 8.951 1.00 1.18 N ATOM 131 CA MET A 10 6.084 -2.195 8.214 1.00 1.38 C ATOM 132 C MET A 10 4.636 -2.272 7.687 1.00 1.23 C ATOM 133 O MET A 10 4.185 -1.383 6.988 1.00 1.53 O ATOM 134 CB MET A 10 7.075 -2.119 7.049 1.00 1.64 C ATOM 135 CG MET A 10 7.632 -0.698 6.939 1.00 2.34 C ATOM 136 SD MET A 10 9.337 -0.762 6.332 1.00 3.16 S ATOM 137 CE MET A 10 9.711 0.999 6.509 1.00 3.84 C ATOM 0 H MET A 10 6.310 -4.308 8.433 1.00 1.18 H new ATOM 0 HA MET A 10 6.128 -1.316 8.857 1.00 1.38 H new ATOM 0 HB2 MET A 10 7.888 -2.828 7.204 1.00 1.64 H new ATOM 0 HB3 MET A 10 6.580 -2.399 6.119 1.00 1.64 H new ATOM 0 HG2 MET A 10 7.016 -0.106 6.262 1.00 2.34 H new ATOM 0 HG3 MET A 10 7.599 -0.207 7.912 1.00 2.34 H new ATOM 0 HE1 MET A 10 10.734 1.188 6.184 1.00 3.84 H new ATOM 0 HE2 MET A 10 9.023 1.581 5.896 1.00 3.84 H new ATOM 0 HE3 MET A 10 9.602 1.291 7.553 1.00 3.84 H new ATOM 147 N ASN A 11 3.903 -3.315 8.017 1.00 0.99 N ATOM 148 CA ASN A 11 2.492 -3.429 7.535 1.00 1.19 C ATOM 149 C ASN A 11 1.525 -2.967 8.637 1.00 1.04 C ATOM 150 O ASN A 11 0.810 -3.758 9.226 1.00 1.51 O ATOM 151 CB ASN A 11 2.297 -4.919 7.214 1.00 1.48 C ATOM 152 CG ASN A 11 1.641 -5.066 5.837 1.00 1.81 C ATOM 153 OD1 ASN A 11 0.502 -4.686 5.650 1.00 2.50 O ATOM 154 ND2 ASN A 11 2.315 -5.607 4.858 1.00 2.28 N ATOM 0 H ASN A 11 4.224 -4.089 8.599 1.00 0.99 H new ATOM 0 HA ASN A 11 2.295 -2.806 6.663 1.00 1.19 H new ATOM 0 HB2 ASN A 11 3.258 -5.433 7.227 1.00 1.48 H new ATOM 0 HB3 ASN A 11 1.675 -5.387 7.977 1.00 1.48 H new ATOM 0 HD21 ASN A 11 1.885 -5.710 3.939 1.00 2.28 H new ATOM 0 HD22 ASN A 11 3.271 -5.927 5.013 1.00 2.28 H new ATOM 161 N GLY A 12 1.505 -1.685 8.920 1.00 0.76 N ATOM 162 CA GLY A 12 0.595 -1.157 9.983 1.00 0.70 C ATOM 163 C GLY A 12 -0.341 -0.098 9.390 1.00 0.69 C ATOM 164 O GLY A 12 -0.557 0.945 9.977 1.00 1.04 O ATOM 0 H GLY A 12 2.082 -0.982 8.458 1.00 0.76 H new ATOM 0 HA2 GLY A 12 0.011 -1.972 10.412 1.00 0.70 H new ATOM 0 HA3 GLY A 12 1.181 -0.724 10.794 1.00 0.70 H new ATOM 168 N TYR A 13 -0.900 -0.361 8.231 1.00 0.54 N ATOM 169 CA TYR A 13 -1.827 0.625 7.593 1.00 0.55 C ATOM 170 C TYR A 13 -2.732 -0.087 6.577 1.00 0.53 C ATOM 171 O TYR A 13 -3.939 -0.111 6.724 1.00 0.60 O ATOM 172 CB TYR A 13 -0.910 1.645 6.901 1.00 0.56 C ATOM 173 CG TYR A 13 -1.736 2.605 6.071 1.00 0.59 C ATOM 174 CD1 TYR A 13 -2.466 3.624 6.695 1.00 0.66 C ATOM 175 CD2 TYR A 13 -1.772 2.473 4.676 1.00 0.65 C ATOM 176 CE1 TYR A 13 -3.230 4.510 5.926 1.00 0.74 C ATOM 177 CE2 TYR A 13 -2.536 3.358 3.908 1.00 0.73 C ATOM 178 CZ TYR A 13 -3.265 4.377 4.533 1.00 0.76 C ATOM 179 OH TYR A 13 -4.019 5.250 3.776 1.00 0.88 O ATOM 0 H TYR A 13 -0.753 -1.219 7.699 1.00 0.54 H new ATOM 0 HA TYR A 13 -2.487 1.108 8.314 1.00 0.55 H new ATOM 0 HB2 TYR A 13 -0.337 2.196 7.647 1.00 0.56 H new ATOM 0 HB3 TYR A 13 -0.191 1.128 6.266 1.00 0.56 H new ATOM 0 HD1 TYR A 13 -2.440 3.727 7.770 1.00 0.66 H new ATOM 0 HD2 TYR A 13 -1.209 1.687 4.194 1.00 0.65 H new ATOM 0 HE1 TYR A 13 -3.792 5.296 6.408 1.00 0.74 H new ATOM 0 HE2 TYR A 13 -2.564 3.255 2.833 1.00 0.73 H new ATOM 0 HH TYR A 13 -4.519 4.748 3.099 1.00 0.88 H new ATOM 189 N CYS A 14 -2.153 -0.667 5.552 1.00 0.49 N ATOM 190 CA CYS A 14 -2.975 -1.380 4.525 1.00 0.51 C ATOM 191 C CYS A 14 -3.138 -2.858 4.905 1.00 0.54 C ATOM 192 O CYS A 14 -2.174 -3.596 4.994 1.00 0.57 O ATOM 193 CB CYS A 14 -2.213 -1.231 3.197 1.00 0.50 C ATOM 194 SG CYS A 14 -0.473 -1.706 3.397 1.00 0.62 S ATOM 0 H CYS A 14 -1.147 -0.677 5.383 1.00 0.49 H new ATOM 0 HA CYS A 14 -3.979 -0.963 4.449 1.00 0.51 H new ATOM 0 HB2 CYS A 14 -2.679 -1.853 2.433 1.00 0.50 H new ATOM 0 HB3 CYS A 14 -2.276 -0.200 2.850 1.00 0.50 H new ATOM 0 HG CYS A 14 0.265 -0.996 2.597 1.00 0.62 H new ATOM 200 N LEU A 15 -4.356 -3.291 5.134 1.00 0.56 N ATOM 201 CA LEU A 15 -4.591 -4.724 5.513 1.00 0.62 C ATOM 202 C LEU A 15 -4.818 -5.579 4.259 1.00 0.60 C ATOM 203 O LEU A 15 -4.345 -6.697 4.169 1.00 0.67 O ATOM 204 CB LEU A 15 -5.865 -4.750 6.380 1.00 0.64 C ATOM 205 CG LEU A 15 -5.825 -3.695 7.495 1.00 0.67 C ATOM 206 CD1 LEU A 15 -6.858 -4.056 8.564 1.00 0.73 C ATOM 207 CD2 LEU A 15 -4.433 -3.644 8.137 1.00 0.73 C ATOM 0 H LEU A 15 -5.197 -2.716 5.075 1.00 0.56 H new ATOM 0 HA LEU A 15 -3.730 -5.125 6.047 1.00 0.62 H new ATOM 0 HB2 LEU A 15 -6.737 -4.577 5.749 1.00 0.64 H new ATOM 0 HB3 LEU A 15 -5.983 -5.740 6.822 1.00 0.64 H new ATOM 0 HG LEU A 15 -6.051 -2.719 7.066 1.00 0.67 H new ATOM 0 HD11 LEU A 15 -6.835 -3.311 9.359 1.00 0.73 H new ATOM 0 HD12 LEU A 15 -7.852 -4.079 8.117 1.00 0.73 H new ATOM 0 HD13 LEU A 15 -6.625 -5.036 8.979 1.00 0.73 H new ATOM 0 HD21 LEU A 15 -4.423 -2.891 8.925 1.00 0.73 H new ATOM 0 HD22 LEU A 15 -4.193 -4.618 8.563 1.00 0.73 H new ATOM 0 HD23 LEU A 15 -3.692 -3.387 7.380 1.00 0.73 H new ATOM 219 N HIS A 16 -5.561 -5.068 3.304 1.00 0.55 N ATOM 220 CA HIS A 16 -5.852 -5.851 2.062 1.00 0.55 C ATOM 221 C HIS A 16 -5.179 -5.188 0.856 1.00 0.54 C ATOM 222 O HIS A 16 -5.782 -4.401 0.151 1.00 0.55 O ATOM 223 CB HIS A 16 -7.387 -5.826 1.927 1.00 0.54 C ATOM 224 CG HIS A 16 -8.012 -6.175 3.255 1.00 0.57 C ATOM 225 ND1 HIS A 16 -8.212 -5.221 4.238 1.00 0.56 N ATOM 226 CD2 HIS A 16 -8.435 -7.364 3.796 1.00 0.64 C ATOM 227 CE1 HIS A 16 -8.723 -5.840 5.312 1.00 0.61 C ATOM 228 NE2 HIS A 16 -8.884 -7.150 5.098 1.00 0.66 N ATOM 0 H HIS A 16 -5.979 -4.138 3.333 1.00 0.55 H new ATOM 0 HA HIS A 16 -5.472 -6.871 2.109 1.00 0.55 H new ATOM 0 HB2 HIS A 16 -7.719 -4.839 1.604 1.00 0.54 H new ATOM 0 HB3 HIS A 16 -7.708 -6.535 1.164 1.00 0.54 H new ATOM 0 HD1 HIS A 16 -8.007 -4.225 4.159 1.00 0.56 H new ATOM 0 HD2 HIS A 16 -8.422 -8.318 3.290 1.00 0.64 H new ATOM 0 HE1 HIS A 16 -8.974 -5.342 6.237 1.00 0.61 H new ATOM 236 N GLY A 17 -3.928 -5.498 0.621 1.00 0.56 N ATOM 237 CA GLY A 17 -3.206 -4.886 -0.535 1.00 0.57 C ATOM 238 C GLY A 17 -1.732 -5.309 -0.517 1.00 0.60 C ATOM 239 O GLY A 17 -1.400 -6.416 -0.133 1.00 0.78 O ATOM 0 H GLY A 17 -3.376 -6.149 1.180 1.00 0.56 H new ATOM 0 HA2 GLY A 17 -3.671 -5.197 -1.471 1.00 0.57 H new ATOM 0 HA3 GLY A 17 -3.282 -3.800 -0.488 1.00 0.57 H new ATOM 243 N GLN A 18 -0.848 -4.434 -0.935 1.00 0.61 N ATOM 244 CA GLN A 18 0.611 -4.773 -0.953 1.00 0.67 C ATOM 245 C GLN A 18 1.438 -3.595 -0.428 1.00 0.56 C ATOM 246 O GLN A 18 1.132 -2.445 -0.690 1.00 0.55 O ATOM 247 CB GLN A 18 0.943 -5.039 -2.424 1.00 0.77 C ATOM 248 CG GLN A 18 0.408 -6.413 -2.835 1.00 1.32 C ATOM 249 CD GLN A 18 1.014 -6.813 -4.183 1.00 1.75 C ATOM 250 OE1 GLN A 18 0.506 -6.442 -5.223 1.00 2.38 O ATOM 251 NE2 GLN A 18 2.086 -7.557 -4.210 1.00 2.29 N ATOM 0 H GLN A 18 -1.075 -3.496 -1.266 1.00 0.61 H new ATOM 0 HA GLN A 18 0.838 -5.631 -0.320 1.00 0.67 H new ATOM 0 HB2 GLN A 18 0.503 -4.264 -3.052 1.00 0.77 H new ATOM 0 HB3 GLN A 18 2.022 -4.998 -2.576 1.00 0.77 H new ATOM 0 HG2 GLN A 18 0.659 -7.155 -2.077 1.00 1.32 H new ATOM 0 HG3 GLN A 18 -0.679 -6.385 -2.907 1.00 1.32 H new ATOM 0 HE21 GLN A 18 2.513 -7.869 -3.337 1.00 2.29 H new ATOM 0 HE22 GLN A 18 2.497 -7.827 -5.104 1.00 2.29 H new ATOM 260 N CYS A 19 2.489 -3.874 0.306 1.00 0.57 N ATOM 261 CA CYS A 19 3.345 -2.773 0.845 1.00 0.52 C ATOM 262 C CYS A 19 4.553 -2.542 -0.072 1.00 0.47 C ATOM 263 O CYS A 19 5.341 -3.438 -0.318 1.00 0.51 O ATOM 264 CB CYS A 19 3.796 -3.249 2.228 1.00 0.65 C ATOM 265 SG CYS A 19 4.266 -1.817 3.233 1.00 0.79 S ATOM 0 H CYS A 19 2.790 -4.817 0.554 1.00 0.57 H new ATOM 0 HA CYS A 19 2.807 -1.827 0.903 1.00 0.52 H new ATOM 0 HB2 CYS A 19 2.992 -3.801 2.715 1.00 0.65 H new ATOM 0 HB3 CYS A 19 4.639 -3.933 2.132 1.00 0.65 H new ATOM 0 HG CYS A 19 5.500 -1.495 2.980 1.00 0.79 H new ATOM 271 N ILE A 20 4.695 -1.342 -0.579 1.00 0.45 N ATOM 272 CA ILE A 20 5.843 -1.021 -1.488 1.00 0.46 C ATOM 273 C ILE A 20 6.458 0.338 -1.098 1.00 0.43 C ATOM 274 O ILE A 20 6.179 0.870 -0.038 1.00 0.49 O ATOM 275 CB ILE A 20 5.242 -0.970 -2.906 1.00 0.52 C ATOM 276 CG1 ILE A 20 4.049 -0.023 -2.926 1.00 0.85 C ATOM 277 CG2 ILE A 20 4.780 -2.364 -3.336 1.00 1.02 C ATOM 278 CD1 ILE A 20 3.541 0.142 -4.361 1.00 1.39 C ATOM 0 H ILE A 20 4.060 -0.564 -0.401 1.00 0.45 H new ATOM 0 HA ILE A 20 6.642 -1.760 -1.424 1.00 0.46 H new ATOM 0 HB ILE A 20 6.008 -0.615 -3.596 1.00 0.52 H new ATOM 0 HG12 ILE A 20 3.253 -0.413 -2.291 1.00 0.85 H new ATOM 0 HG13 ILE A 20 4.336 0.946 -2.518 1.00 0.85 H new ATOM 0 HG21 ILE A 20 4.357 -2.314 -4.340 1.00 1.02 H new ATOM 0 HG22 ILE A 20 5.630 -3.046 -3.334 1.00 1.02 H new ATOM 0 HG23 ILE A 20 4.023 -2.727 -2.641 1.00 1.02 H new ATOM 0 HD11 ILE A 20 2.688 0.820 -4.369 1.00 1.39 H new ATOM 0 HD12 ILE A 20 4.336 0.552 -4.984 1.00 1.39 H new ATOM 0 HD13 ILE A 20 3.237 -0.828 -4.753 1.00 1.39 H new ATOM 290 N TYR A 21 7.298 0.898 -1.938 1.00 0.42 N ATOM 291 CA TYR A 21 7.936 2.212 -1.609 1.00 0.41 C ATOM 292 C TYR A 21 8.124 3.053 -2.881 1.00 0.39 C ATOM 293 O TYR A 21 8.565 2.559 -3.902 1.00 0.47 O ATOM 294 CB TYR A 21 9.291 1.839 -0.990 1.00 0.48 C ATOM 295 CG TYR A 21 10.205 3.044 -0.970 1.00 0.50 C ATOM 296 CD1 TYR A 21 11.020 3.319 -2.075 1.00 0.52 C ATOM 297 CD2 TYR A 21 10.239 3.882 0.151 1.00 0.56 C ATOM 298 CE1 TYR A 21 11.869 4.433 -2.058 1.00 0.57 C ATOM 299 CE2 TYR A 21 11.086 4.995 0.167 1.00 0.61 C ATOM 300 CZ TYR A 21 11.901 5.271 -0.937 1.00 0.60 C ATOM 301 OH TYR A 21 12.738 6.368 -0.921 1.00 0.68 O ATOM 0 H TYR A 21 7.569 0.501 -2.838 1.00 0.42 H new ATOM 0 HA TYR A 21 7.329 2.813 -0.933 1.00 0.41 H new ATOM 0 HB2 TYR A 21 9.146 1.467 0.024 1.00 0.48 H new ATOM 0 HB3 TYR A 21 9.751 1.034 -1.562 1.00 0.48 H new ATOM 0 HD1 TYR A 21 10.994 2.673 -2.940 1.00 0.52 H new ATOM 0 HD2 TYR A 21 9.611 3.669 1.004 1.00 0.56 H new ATOM 0 HE1 TYR A 21 12.499 4.645 -2.909 1.00 0.57 H new ATOM 0 HE2 TYR A 21 11.111 5.642 1.032 1.00 0.61 H new ATOM 0 HH TYR A 21 12.860 6.700 -1.835 1.00 0.68 H new ATOM 311 N LEU A 22 7.799 4.323 -2.821 1.00 0.39 N ATOM 312 CA LEU A 22 7.964 5.202 -4.023 1.00 0.41 C ATOM 313 C LEU A 22 9.358 5.841 -4.043 1.00 0.46 C ATOM 314 O LEU A 22 9.807 6.404 -3.061 1.00 0.50 O ATOM 315 CB LEU A 22 6.880 6.277 -3.887 1.00 0.48 C ATOM 316 CG LEU A 22 5.740 5.999 -4.872 1.00 0.58 C ATOM 317 CD1 LEU A 22 6.207 6.283 -6.302 1.00 1.21 C ATOM 318 CD2 LEU A 22 5.301 4.535 -4.762 1.00 0.77 C ATOM 0 H LEU A 22 7.427 4.788 -1.993 1.00 0.39 H new ATOM 0 HA LEU A 22 7.867 4.640 -4.952 1.00 0.41 H new ATOM 0 HB2 LEU A 22 6.495 6.290 -2.867 1.00 0.48 H new ATOM 0 HB3 LEU A 22 7.306 7.261 -4.080 1.00 0.48 H new ATOM 0 HG LEU A 22 4.899 6.648 -4.630 1.00 0.58 H new ATOM 0 HD11 LEU A 22 5.392 6.083 -6.997 1.00 1.21 H new ATOM 0 HD12 LEU A 22 6.508 7.327 -6.386 1.00 1.21 H new ATOM 0 HD13 LEU A 22 7.054 5.641 -6.542 1.00 1.21 H new ATOM 0 HD21 LEU A 22 4.490 4.344 -5.465 1.00 0.77 H new ATOM 0 HD22 LEU A 22 6.144 3.884 -4.995 1.00 0.77 H new ATOM 0 HD23 LEU A 22 4.956 4.334 -3.748 1.00 0.77 H new ATOM 330 N VAL A 23 10.041 5.760 -5.162 1.00 0.50 N ATOM 331 CA VAL A 23 11.412 6.363 -5.266 1.00 0.58 C ATOM 332 C VAL A 23 11.335 7.830 -5.724 1.00 0.65 C ATOM 333 O VAL A 23 12.210 8.620 -5.424 1.00 0.71 O ATOM 334 CB VAL A 23 12.165 5.502 -6.292 1.00 0.64 C ATOM 335 CG1 VAL A 23 11.655 5.788 -7.711 1.00 0.76 C ATOM 336 CG2 VAL A 23 13.662 5.820 -6.217 1.00 0.84 C ATOM 0 H VAL A 23 9.708 5.301 -6.010 1.00 0.50 H new ATOM 0 HA VAL A 23 11.921 6.372 -4.302 1.00 0.58 H new ATOM 0 HB VAL A 23 11.995 4.450 -6.063 1.00 0.64 H new ATOM 0 HG11 VAL A 23 12.199 5.170 -8.425 1.00 0.76 H new ATOM 0 HG12 VAL A 23 10.591 5.558 -7.769 1.00 0.76 H new ATOM 0 HG13 VAL A 23 11.812 6.840 -7.949 1.00 0.76 H new ATOM 0 HG21 VAL A 23 14.200 5.211 -6.943 1.00 0.84 H new ATOM 0 HG22 VAL A 23 13.821 6.875 -6.439 1.00 0.84 H new ATOM 0 HG23 VAL A 23 14.031 5.600 -5.215 1.00 0.84 H new ATOM 346 N ASP A 24 10.293 8.204 -6.434 1.00 0.67 N ATOM 347 CA ASP A 24 10.165 9.628 -6.890 1.00 0.77 C ATOM 348 C ASP A 24 9.683 10.496 -5.719 1.00 0.77 C ATOM 349 O ASP A 24 9.948 11.682 -5.660 1.00 0.86 O ATOM 350 CB ASP A 24 9.122 9.614 -8.016 1.00 0.83 C ATOM 351 CG ASP A 24 9.641 8.786 -9.197 1.00 1.63 C ATOM 352 OD1 ASP A 24 10.393 9.327 -9.991 1.00 2.41 O ATOM 353 OD2 ASP A 24 9.276 7.625 -9.287 1.00 2.29 O ATOM 0 H ASP A 24 9.530 7.588 -6.716 1.00 0.67 H new ATOM 0 HA ASP A 24 11.113 10.038 -7.238 1.00 0.77 H new ATOM 0 HB2 ASP A 24 8.185 9.194 -7.650 1.00 0.83 H new ATOM 0 HB3 ASP A 24 8.910 10.633 -8.340 1.00 0.83 H new ATOM 358 N MET A 25 9.003 9.893 -4.774 1.00 0.71 N ATOM 359 CA MET A 25 8.517 10.629 -3.576 1.00 0.75 C ATOM 360 C MET A 25 8.728 9.724 -2.359 1.00 0.69 C ATOM 361 O MET A 25 7.785 9.242 -1.765 1.00 0.67 O ATOM 362 CB MET A 25 7.029 10.892 -3.834 1.00 0.80 C ATOM 363 CG MET A 25 6.634 12.237 -3.219 1.00 1.16 C ATOM 364 SD MET A 25 4.842 12.458 -3.351 1.00 1.63 S ATOM 365 CE MET A 25 4.848 13.504 -4.828 1.00 2.27 C ATOM 0 H MET A 25 8.762 8.902 -4.788 1.00 0.71 H new ATOM 0 HA MET A 25 9.037 11.569 -3.392 1.00 0.75 H new ATOM 0 HB2 MET A 25 6.830 10.898 -4.906 1.00 0.80 H new ATOM 0 HB3 MET A 25 6.427 10.092 -3.403 1.00 0.80 H new ATOM 0 HG2 MET A 25 6.940 12.275 -2.173 1.00 1.16 H new ATOM 0 HG3 MET A 25 7.150 13.049 -3.731 1.00 1.16 H new ATOM 0 HE1 MET A 25 3.823 13.765 -5.093 1.00 2.27 H new ATOM 0 HE2 MET A 25 5.414 14.414 -4.627 1.00 2.27 H new ATOM 0 HE3 MET A 25 5.310 12.964 -5.654 1.00 2.27 H new ATOM 375 N SER A 26 9.982 9.473 -2.033 1.00 0.68 N ATOM 376 CA SER A 26 10.363 8.570 -0.887 1.00 0.67 C ATOM 377 C SER A 26 9.303 8.553 0.221 1.00 0.70 C ATOM 378 O SER A 26 9.276 9.396 1.100 1.00 0.79 O ATOM 379 CB SER A 26 11.690 9.130 -0.362 1.00 0.76 C ATOM 380 OG SER A 26 11.556 10.524 -0.106 1.00 0.92 O ATOM 0 H SER A 26 10.780 9.869 -2.529 1.00 0.68 H new ATOM 0 HA SER A 26 10.448 7.535 -1.218 1.00 0.67 H new ATOM 0 HB2 SER A 26 11.980 8.609 0.551 1.00 0.76 H new ATOM 0 HB3 SER A 26 12.482 8.959 -1.091 1.00 0.76 H new ATOM 0 HG SER A 26 10.724 10.688 0.386 1.00 0.92 H new ATOM 386 N GLN A 27 8.424 7.586 0.159 1.00 0.65 N ATOM 387 CA GLN A 27 7.337 7.463 1.167 1.00 0.71 C ATOM 388 C GLN A 27 6.787 6.030 1.151 1.00 0.65 C ATOM 389 O GLN A 27 6.749 5.386 0.116 1.00 0.63 O ATOM 390 CB GLN A 27 6.271 8.464 0.706 1.00 0.77 C ATOM 391 CG GLN A 27 4.946 8.168 1.405 1.00 1.23 C ATOM 392 CD GLN A 27 4.247 9.481 1.762 1.00 1.67 C ATOM 393 OE1 GLN A 27 4.445 10.016 2.835 1.00 2.15 O ATOM 394 NE2 GLN A 27 3.432 10.029 0.901 1.00 2.23 N ATOM 0 H GLN A 27 8.417 6.865 -0.562 1.00 0.65 H new ATOM 0 HA GLN A 27 7.669 7.667 2.185 1.00 0.71 H new ATOM 0 HB2 GLN A 27 6.592 9.481 0.932 1.00 0.77 H new ATOM 0 HB3 GLN A 27 6.144 8.402 -0.375 1.00 0.77 H new ATOM 0 HG2 GLN A 27 4.307 7.569 0.756 1.00 1.23 H new ATOM 0 HG3 GLN A 27 5.122 7.582 2.307 1.00 1.23 H new ATOM 0 HE21 GLN A 27 3.265 9.581 0.000 1.00 2.23 H new ATOM 0 HE22 GLN A 27 2.962 10.905 1.130 1.00 2.23 H new ATOM 403 N ASN A 28 6.354 5.530 2.285 1.00 0.69 N ATOM 404 CA ASN A 28 5.798 4.142 2.328 1.00 0.66 C ATOM 405 C ASN A 28 4.500 4.087 1.511 1.00 0.63 C ATOM 406 O ASN A 28 3.481 4.626 1.904 1.00 0.90 O ATOM 407 CB ASN A 28 5.529 3.850 3.811 1.00 0.77 C ATOM 408 CG ASN A 28 5.773 2.364 4.099 1.00 1.56 C ATOM 409 OD1 ASN A 28 6.868 1.869 3.914 1.00 2.37 O ATOM 410 ND2 ASN A 28 4.793 1.627 4.550 1.00 2.25 N ATOM 0 H ASN A 28 6.362 6.022 3.178 1.00 0.69 H new ATOM 0 HA ASN A 28 6.480 3.405 1.903 1.00 0.66 H new ATOM 0 HB2 ASN A 28 6.179 4.463 4.436 1.00 0.77 H new ATOM 0 HB3 ASN A 28 4.502 4.115 4.063 1.00 0.77 H new ATOM 0 HD21 ASN A 28 4.947 0.638 4.746 1.00 2.25 H new ATOM 0 HD22 ASN A 28 3.874 2.041 4.706 1.00 2.25 H new ATOM 417 N TYR A 29 4.545 3.451 0.370 1.00 0.49 N ATOM 418 CA TYR A 29 3.337 3.360 -0.502 1.00 0.47 C ATOM 419 C TYR A 29 2.601 2.038 -0.253 1.00 0.46 C ATOM 420 O TYR A 29 3.210 0.990 -0.156 1.00 0.66 O ATOM 421 CB TYR A 29 3.899 3.419 -1.924 1.00 0.46 C ATOM 422 CG TYR A 29 2.780 3.512 -2.938 1.00 0.48 C ATOM 423 CD1 TYR A 29 1.987 2.393 -3.216 1.00 0.47 C ATOM 424 CD2 TYR A 29 2.552 4.713 -3.618 1.00 0.59 C ATOM 425 CE1 TYR A 29 0.970 2.470 -4.167 1.00 0.55 C ATOM 426 CE2 TYR A 29 1.535 4.793 -4.574 1.00 0.67 C ATOM 427 CZ TYR A 29 0.742 3.671 -4.850 1.00 0.64 C ATOM 428 OH TYR A 29 -0.261 3.749 -5.794 1.00 0.76 O ATOM 0 H TYR A 29 5.375 2.986 0.002 1.00 0.49 H new ATOM 0 HA TYR A 29 2.613 4.152 -0.312 1.00 0.47 H new ATOM 0 HB2 TYR A 29 4.559 4.280 -2.024 1.00 0.46 H new ATOM 0 HB3 TYR A 29 4.501 2.532 -2.120 1.00 0.46 H new ATOM 0 HD1 TYR A 29 2.163 1.465 -2.692 1.00 0.47 H new ATOM 0 HD2 TYR A 29 3.162 5.579 -3.404 1.00 0.59 H new ATOM 0 HE1 TYR A 29 0.359 1.604 -4.376 1.00 0.55 H new ATOM 0 HE2 TYR A 29 1.360 5.720 -5.100 1.00 0.67 H new ATOM 0 HH TYR A 29 -0.285 4.653 -6.172 1.00 0.76 H new ATOM 438 N CYS A 30 1.295 2.083 -0.153 1.00 0.46 N ATOM 439 CA CYS A 30 0.511 0.832 0.083 1.00 0.48 C ATOM 440 C CYS A 30 -0.637 0.732 -0.927 1.00 0.46 C ATOM 441 O CYS A 30 -1.616 1.451 -0.838 1.00 0.47 O ATOM 442 CB CYS A 30 -0.043 0.956 1.506 1.00 0.52 C ATOM 443 SG CYS A 30 1.120 0.211 2.678 1.00 0.59 S ATOM 0 H CYS A 30 0.738 2.934 -0.225 1.00 0.46 H new ATOM 0 HA CYS A 30 1.125 -0.061 -0.034 1.00 0.48 H new ATOM 0 HB2 CYS A 30 -0.203 2.005 1.754 1.00 0.52 H new ATOM 0 HB3 CYS A 30 -1.011 0.461 1.574 1.00 0.52 H new ATOM 0 HG CYS A 30 0.462 -0.468 3.570 1.00 0.59 H new ATOM 449 N ARG A 31 -0.530 -0.164 -1.879 1.00 0.48 N ATOM 450 CA ARG A 31 -1.625 -0.322 -2.885 1.00 0.49 C ATOM 451 C ARG A 31 -2.754 -1.150 -2.264 1.00 0.50 C ATOM 452 O ARG A 31 -2.567 -2.298 -1.911 1.00 0.59 O ATOM 453 CB ARG A 31 -0.991 -1.055 -4.079 1.00 0.54 C ATOM 454 CG ARG A 31 -2.082 -1.617 -5.006 1.00 0.59 C ATOM 455 CD ARG A 31 -2.950 -0.475 -5.552 1.00 0.66 C ATOM 456 NE ARG A 31 -2.133 0.164 -6.626 1.00 0.88 N ATOM 457 CZ ARG A 31 -2.716 0.872 -7.558 1.00 1.24 C ATOM 458 NH1 ARG A 31 -3.393 0.273 -8.505 1.00 1.86 N ATOM 459 NH2 ARG A 31 -2.622 2.177 -7.542 1.00 1.93 N ATOM 0 H ARG A 31 0.266 -0.790 -2.002 1.00 0.48 H new ATOM 0 HA ARG A 31 -2.051 0.631 -3.200 1.00 0.49 H new ATOM 0 HB2 ARG A 31 -0.350 -0.371 -4.635 1.00 0.54 H new ATOM 0 HB3 ARG A 31 -0.357 -1.866 -3.721 1.00 0.54 H new ATOM 0 HG2 ARG A 31 -1.624 -2.162 -5.831 1.00 0.59 H new ATOM 0 HG3 ARG A 31 -2.703 -2.327 -4.460 1.00 0.59 H new ATOM 0 HD2 ARG A 31 -3.893 -0.853 -5.948 1.00 0.66 H new ATOM 0 HD3 ARG A 31 -3.197 0.241 -4.768 1.00 0.66 H new ATOM 0 HE ARG A 31 -1.120 0.048 -6.633 1.00 0.88 H new ATOM 0 HH11 ARG A 31 -3.465 -0.744 -8.515 1.00 1.86 H new ATOM 0 HH12 ARG A 31 -3.848 0.824 -9.233 1.00 1.86 H new ATOM 0 HH21 ARG A 31 -2.094 2.641 -6.803 1.00 1.93 H new ATOM 0 HH22 ARG A 31 -3.076 2.730 -8.269 1.00 1.93 H new ATOM 473 N CYS A 32 -3.918 -0.570 -2.120 1.00 0.52 N ATOM 474 CA CYS A 32 -5.059 -1.321 -1.507 1.00 0.55 C ATOM 475 C CYS A 32 -5.703 -2.260 -2.534 1.00 0.50 C ATOM 476 O CYS A 32 -5.368 -2.244 -3.706 1.00 0.58 O ATOM 477 CB CYS A 32 -6.057 -0.251 -1.049 1.00 0.72 C ATOM 478 SG CYS A 32 -5.340 0.685 0.327 1.00 1.15 S ATOM 0 H CYS A 32 -4.129 0.388 -2.399 1.00 0.52 H new ATOM 0 HA CYS A 32 -4.730 -1.946 -0.676 1.00 0.55 H new ATOM 0 HB2 CYS A 32 -6.294 0.419 -1.875 1.00 0.72 H new ATOM 0 HB3 CYS A 32 -6.992 -0.718 -0.739 1.00 0.72 H new ATOM 0 HG CYS A 32 -5.612 0.085 1.448 1.00 1.15 H new ATOM 484 N GLU A 33 -6.622 -3.082 -2.095 1.00 0.47 N ATOM 485 CA GLU A 33 -7.297 -4.033 -3.021 1.00 0.60 C ATOM 486 C GLU A 33 -8.384 -3.300 -3.813 1.00 0.70 C ATOM 487 O GLU A 33 -9.200 -2.590 -3.250 1.00 0.76 O ATOM 488 CB GLU A 33 -7.903 -5.100 -2.100 1.00 0.60 C ATOM 489 CG GLU A 33 -8.895 -5.965 -2.881 1.00 0.77 C ATOM 490 CD GLU A 33 -9.803 -6.724 -1.906 1.00 0.87 C ATOM 491 OE1 GLU A 33 -9.283 -7.502 -1.122 1.00 1.38 O ATOM 492 OE2 GLU A 33 -11.004 -6.515 -1.963 1.00 1.46 O ATOM 0 H GLU A 33 -6.934 -3.133 -1.125 1.00 0.47 H new ATOM 0 HA GLU A 33 -6.620 -4.471 -3.754 1.00 0.60 H new ATOM 0 HB2 GLU A 33 -7.112 -5.725 -1.684 1.00 0.60 H new ATOM 0 HB3 GLU A 33 -8.407 -4.623 -1.260 1.00 0.60 H new ATOM 0 HG2 GLU A 33 -9.497 -5.339 -3.540 1.00 0.77 H new ATOM 0 HG3 GLU A 33 -8.357 -6.670 -3.514 1.00 0.77 H new ATOM 499 N VAL A 34 -8.401 -3.474 -5.113 1.00 0.83 N ATOM 500 CA VAL A 34 -9.440 -2.793 -5.950 1.00 1.01 C ATOM 501 C VAL A 34 -10.817 -3.373 -5.603 1.00 1.02 C ATOM 502 O VAL A 34 -11.121 -4.511 -5.912 1.00 1.75 O ATOM 503 CB VAL A 34 -9.065 -3.077 -7.415 1.00 1.27 C ATOM 504 CG1 VAL A 34 -9.907 -2.191 -8.335 1.00 1.56 C ATOM 505 CG2 VAL A 34 -7.581 -2.762 -7.650 1.00 1.23 C ATOM 0 H VAL A 34 -7.742 -4.057 -5.630 1.00 0.83 H new ATOM 0 HA VAL A 34 -9.482 -1.718 -5.773 1.00 1.01 H new ATOM 0 HB VAL A 34 -9.252 -4.129 -7.630 1.00 1.27 H new ATOM 0 HG11 VAL A 34 -9.643 -2.390 -9.374 1.00 1.56 H new ATOM 0 HG12 VAL A 34 -10.964 -2.408 -8.181 1.00 1.56 H new ATOM 0 HG13 VAL A 34 -9.715 -1.143 -8.107 1.00 1.56 H new ATOM 0 HG21 VAL A 34 -7.326 -2.966 -8.690 1.00 1.23 H new ATOM 0 HG22 VAL A 34 -7.393 -1.711 -7.430 1.00 1.23 H new ATOM 0 HG23 VAL A 34 -6.969 -3.385 -6.997 1.00 1.23 H new ATOM 515 N GLY A 35 -11.634 -2.598 -4.937 1.00 0.62 N ATOM 516 CA GLY A 35 -12.987 -3.084 -4.526 1.00 0.61 C ATOM 517 C GLY A 35 -13.317 -2.575 -3.111 1.00 0.48 C ATOM 518 O GLY A 35 -14.461 -2.589 -2.696 1.00 0.49 O ATOM 0 H GLY A 35 -11.420 -1.641 -4.658 1.00 0.62 H new ATOM 0 HA2 GLY A 35 -13.739 -2.734 -5.233 1.00 0.61 H new ATOM 0 HA3 GLY A 35 -13.014 -4.173 -4.546 1.00 0.61 H new ATOM 522 N TYR A 36 -12.326 -2.119 -2.370 1.00 0.41 N ATOM 523 CA TYR A 36 -12.584 -1.602 -0.988 1.00 0.35 C ATOM 524 C TYR A 36 -13.154 -0.182 -1.061 1.00 0.44 C ATOM 525 O TYR A 36 -13.060 0.473 -2.084 1.00 0.56 O ATOM 526 CB TYR A 36 -11.212 -1.607 -0.304 1.00 0.34 C ATOM 527 CG TYR A 36 -11.140 -2.773 0.648 1.00 0.32 C ATOM 528 CD1 TYR A 36 -10.691 -4.023 0.202 1.00 0.31 C ATOM 529 CD2 TYR A 36 -11.533 -2.604 1.976 1.00 0.41 C ATOM 530 CE1 TYR A 36 -10.640 -5.103 1.088 1.00 0.35 C ATOM 531 CE2 TYR A 36 -11.485 -3.684 2.860 1.00 0.44 C ATOM 532 CZ TYR A 36 -11.040 -4.933 2.418 1.00 0.39 C ATOM 533 OH TYR A 36 -11.002 -5.998 3.292 1.00 0.46 O ATOM 0 H TYR A 36 -11.351 -2.084 -2.667 1.00 0.41 H new ATOM 0 HA TYR A 36 -13.309 -2.205 -0.441 1.00 0.35 H new ATOM 0 HB2 TYR A 36 -10.420 -1.681 -1.050 1.00 0.34 H new ATOM 0 HB3 TYR A 36 -11.057 -0.672 0.234 1.00 0.34 H new ATOM 0 HD1 TYR A 36 -10.385 -4.152 -0.826 1.00 0.31 H new ATOM 0 HD2 TYR A 36 -11.874 -1.639 2.320 1.00 0.41 H new ATOM 0 HE1 TYR A 36 -10.292 -6.067 0.747 1.00 0.35 H new ATOM 0 HE2 TYR A 36 -11.792 -3.554 3.887 1.00 0.44 H new ATOM 0 HH TYR A 36 -11.312 -5.708 4.175 1.00 0.46 H new ATOM 543 N THR A 37 -13.753 0.304 0.005 1.00 0.47 N ATOM 544 CA THR A 37 -14.329 1.693 -0.052 1.00 0.62 C ATOM 545 C THR A 37 -13.502 2.669 0.800 1.00 0.61 C ATOM 546 O THR A 37 -14.033 3.530 1.478 1.00 0.77 O ATOM 547 CB THR A 37 -15.772 1.565 0.461 1.00 0.72 C ATOM 548 OG1 THR A 37 -16.380 2.848 0.511 1.00 0.99 O ATOM 549 CG2 THR A 37 -15.786 0.938 1.856 1.00 0.73 C ATOM 0 H THR A 37 -13.867 -0.186 0.892 1.00 0.47 H new ATOM 0 HA THR A 37 -14.309 2.099 -1.064 1.00 0.62 H new ATOM 0 HB THR A 37 -16.330 0.924 -0.221 1.00 0.72 H new ATOM 0 HG1 THR A 37 -15.784 3.475 0.973 1.00 0.99 H new ATOM 0 HG21 THR A 37 -16.815 0.854 2.207 1.00 0.73 H new ATOM 0 HG22 THR A 37 -15.334 -0.053 1.814 1.00 0.73 H new ATOM 0 HG23 THR A 37 -15.219 1.566 2.543 1.00 0.73 H new ATOM 557 N GLY A 38 -12.200 2.550 0.751 1.00 0.69 N ATOM 558 CA GLY A 38 -11.326 3.470 1.536 1.00 0.71 C ATOM 559 C GLY A 38 -9.910 3.446 0.953 1.00 0.70 C ATOM 560 O GLY A 38 -9.516 2.496 0.300 1.00 0.68 O ATOM 0 H GLY A 38 -11.703 1.851 0.198 1.00 0.69 H new ATOM 0 HA2 GLY A 38 -11.726 4.483 1.506 1.00 0.71 H new ATOM 0 HA3 GLY A 38 -11.306 3.166 2.582 1.00 0.71 H new ATOM 564 N VAL A 39 -9.134 4.477 1.194 1.00 0.78 N ATOM 565 CA VAL A 39 -7.731 4.508 0.662 1.00 0.84 C ATOM 566 C VAL A 39 -6.768 3.800 1.641 1.00 0.76 C ATOM 567 O VAL A 39 -5.579 4.060 1.657 1.00 0.86 O ATOM 568 CB VAL A 39 -7.394 6.004 0.516 1.00 1.00 C ATOM 569 CG1 VAL A 39 -7.122 6.631 1.890 1.00 1.32 C ATOM 570 CG2 VAL A 39 -6.157 6.164 -0.374 1.00 1.43 C ATOM 0 H VAL A 39 -9.410 5.297 1.735 1.00 0.78 H new ATOM 0 HA VAL A 39 -7.632 3.984 -0.289 1.00 0.84 H new ATOM 0 HB VAL A 39 -8.244 6.513 0.062 1.00 1.00 H new ATOM 0 HG11 VAL A 39 -6.886 7.688 1.767 1.00 1.32 H new ATOM 0 HG12 VAL A 39 -8.006 6.528 2.519 1.00 1.32 H new ATOM 0 HG13 VAL A 39 -6.280 6.123 2.361 1.00 1.32 H new ATOM 0 HG21 VAL A 39 -5.918 7.222 -0.478 1.00 1.43 H new ATOM 0 HG22 VAL A 39 -5.313 5.644 0.079 1.00 1.43 H new ATOM 0 HG23 VAL A 39 -6.359 5.740 -1.357 1.00 1.43 H new ATOM 580 N ARG A 40 -7.284 2.906 2.453 1.00 0.71 N ATOM 581 CA ARG A 40 -6.435 2.171 3.437 1.00 0.71 C ATOM 582 C ARG A 40 -6.852 0.679 3.498 1.00 0.67 C ATOM 583 O ARG A 40 -6.488 -0.032 4.414 1.00 1.02 O ATOM 584 CB ARG A 40 -6.710 2.903 4.757 1.00 0.71 C ATOM 585 CG ARG A 40 -5.974 2.223 5.918 1.00 0.83 C ATOM 586 CD ARG A 40 -6.955 1.877 7.050 1.00 0.95 C ATOM 587 NE ARG A 40 -8.273 1.593 6.397 1.00 0.78 N ATOM 588 CZ ARG A 40 -9.359 2.187 6.824 1.00 1.08 C ATOM 589 NH1 ARG A 40 -9.678 2.140 8.093 1.00 1.74 N ATOM 590 NH2 ARG A 40 -10.127 2.830 5.980 1.00 1.70 N ATOM 0 H ARG A 40 -8.272 2.654 2.473 1.00 0.71 H new ATOM 0 HA ARG A 40 -5.374 2.164 3.186 1.00 0.71 H new ATOM 0 HB2 ARG A 40 -6.390 3.942 4.676 1.00 0.71 H new ATOM 0 HB3 ARG A 40 -7.782 2.914 4.956 1.00 0.71 H new ATOM 0 HG2 ARG A 40 -5.484 1.316 5.564 1.00 0.83 H new ATOM 0 HG3 ARG A 40 -5.192 2.881 6.296 1.00 0.83 H new ATOM 0 HD2 ARG A 40 -6.607 1.012 7.614 1.00 0.95 H new ATOM 0 HD3 ARG A 40 -7.041 2.704 7.755 1.00 0.95 H new ATOM 0 HE ARG A 40 -8.325 0.936 5.619 1.00 0.78 H new ATOM 0 HH11 ARG A 40 -9.080 1.640 8.751 1.00 1.74 H new ATOM 0 HH12 ARG A 40 -10.524 2.603 8.424 1.00 1.74 H new ATOM 0 HH21 ARG A 40 -9.879 2.868 4.991 1.00 1.70 H new ATOM 0 HH22 ARG A 40 -10.973 3.293 6.311 1.00 1.70 H new ATOM 604 N CYS A 41 -7.601 0.209 2.509 1.00 0.58 N ATOM 605 CA CYS A 41 -8.060 -1.228 2.455 1.00 0.55 C ATOM 606 C CYS A 41 -8.303 -1.823 3.853 1.00 0.54 C ATOM 607 O CYS A 41 -7.462 -2.512 4.405 1.00 0.58 O ATOM 608 CB CYS A 41 -6.963 -2.010 1.705 1.00 0.71 C ATOM 609 SG CYS A 41 -5.327 -1.286 1.999 1.00 1.05 S ATOM 0 H CYS A 41 -7.918 0.776 1.723 1.00 0.58 H new ATOM 0 HA CYS A 41 -9.020 -1.293 1.942 1.00 0.55 H new ATOM 0 HB2 CYS A 41 -6.967 -3.050 2.030 1.00 0.71 H new ATOM 0 HB3 CYS A 41 -7.178 -2.009 0.636 1.00 0.71 H new ATOM 0 HG CYS A 41 -4.984 -0.559 0.977 1.00 1.05 H new ATOM 615 N GLU A 42 -9.460 -1.572 4.415 1.00 0.55 N ATOM 616 CA GLU A 42 -9.788 -2.130 5.769 1.00 0.59 C ATOM 617 C GLU A 42 -11.275 -2.514 5.862 1.00 0.57 C ATOM 618 O GLU A 42 -11.621 -3.478 6.520 1.00 0.65 O ATOM 619 CB GLU A 42 -9.460 -1.017 6.763 1.00 0.66 C ATOM 620 CG GLU A 42 -9.638 -1.534 8.196 1.00 0.83 C ATOM 621 CD GLU A 42 -10.770 -0.766 8.889 1.00 1.60 C ATOM 622 OE1 GLU A 42 -11.897 -0.857 8.426 1.00 2.36 O ATOM 623 OE2 GLU A 42 -10.491 -0.101 9.874 1.00 2.14 O ATOM 0 H GLU A 42 -10.195 -1.003 3.995 1.00 0.55 H new ATOM 0 HA GLU A 42 -9.219 -3.037 5.973 1.00 0.59 H new ATOM 0 HB2 GLU A 42 -8.436 -0.674 6.615 1.00 0.66 H new ATOM 0 HB3 GLU A 42 -10.111 -0.160 6.592 1.00 0.66 H new ATOM 0 HG2 GLU A 42 -9.865 -2.600 8.182 1.00 0.83 H new ATOM 0 HG3 GLU A 42 -8.709 -1.413 8.754 1.00 0.83 H new ATOM 630 N HIS A 43 -12.156 -1.783 5.208 1.00 0.52 N ATOM 631 CA HIS A 43 -13.607 -2.137 5.270 1.00 0.57 C ATOM 632 C HIS A 43 -14.159 -2.402 3.857 1.00 0.55 C ATOM 633 O HIS A 43 -14.170 -1.536 2.983 1.00 0.51 O ATOM 634 CB HIS A 43 -14.325 -0.964 5.969 1.00 0.67 C ATOM 635 CG HIS A 43 -13.976 0.360 5.339 1.00 0.76 C ATOM 636 ND1 HIS A 43 -14.904 1.102 4.633 1.00 0.79 N ATOM 637 CD2 HIS A 43 -12.816 1.093 5.318 1.00 1.72 C ATOM 638 CE1 HIS A 43 -14.294 2.226 4.218 1.00 0.79 C ATOM 639 NE2 HIS A 43 -13.019 2.272 4.610 1.00 1.69 N ATOM 0 H HIS A 43 -11.931 -0.966 4.641 1.00 0.52 H new ATOM 0 HA HIS A 43 -13.770 -3.056 5.833 1.00 0.57 H new ATOM 0 HB2 HIS A 43 -15.403 -1.117 5.921 1.00 0.67 H new ATOM 0 HB3 HIS A 43 -14.052 -0.948 7.024 1.00 0.67 H new ATOM 0 HD2 HIS A 43 -11.886 0.798 5.781 1.00 1.72 H new ATOM 0 HE1 HIS A 43 -14.777 2.998 3.638 1.00 0.79 H new ATOM 0 HE2 HIS A 43 -12.341 3.012 4.429 1.00 1.69 H new ATOM 647 N PHE A 44 -14.602 -3.620 3.639 1.00 0.64 N ATOM 648 CA PHE A 44 -15.155 -4.025 2.311 1.00 0.71 C ATOM 649 C PHE A 44 -16.602 -3.536 2.182 1.00 0.81 C ATOM 650 O PHE A 44 -17.508 -4.073 2.793 1.00 0.98 O ATOM 651 CB PHE A 44 -15.087 -5.561 2.325 1.00 0.81 C ATOM 652 CG PHE A 44 -15.346 -6.128 0.945 1.00 0.95 C ATOM 653 CD1 PHE A 44 -14.535 -5.764 -0.137 1.00 0.99 C ATOM 654 CD2 PHE A 44 -16.394 -7.036 0.754 1.00 1.21 C ATOM 655 CE1 PHE A 44 -14.771 -6.305 -1.406 1.00 1.14 C ATOM 656 CE2 PHE A 44 -16.632 -7.576 -0.515 1.00 1.40 C ATOM 657 CZ PHE A 44 -15.821 -7.211 -1.595 1.00 1.32 C ATOM 0 H PHE A 44 -14.602 -4.361 4.340 1.00 0.64 H new ATOM 0 HA PHE A 44 -14.607 -3.602 1.469 1.00 0.71 H new ATOM 0 HB2 PHE A 44 -14.106 -5.882 2.676 1.00 0.81 H new ATOM 0 HB3 PHE A 44 -15.821 -5.955 3.028 1.00 0.81 H new ATOM 0 HD1 PHE A 44 -13.725 -5.064 0.008 1.00 0.99 H new ATOM 0 HD2 PHE A 44 -17.020 -7.320 1.587 1.00 1.21 H new ATOM 0 HE1 PHE A 44 -14.143 -6.024 -2.239 1.00 1.14 H new ATOM 0 HE2 PHE A 44 -17.442 -8.275 -0.661 1.00 1.40 H new ATOM 0 HZ PHE A 44 -16.005 -7.628 -2.574 1.00 1.32 H new ATOM 667 N PHE A 45 -16.817 -2.514 1.392 1.00 0.80 N ATOM 668 CA PHE A 45 -18.200 -1.967 1.212 1.00 0.92 C ATOM 669 C PHE A 45 -19.089 -2.984 0.469 1.00 1.04 C ATOM 670 O PHE A 45 -20.292 -3.012 0.650 1.00 1.18 O ATOM 671 CB PHE A 45 -17.994 -0.664 0.413 1.00 0.98 C ATOM 672 CG PHE A 45 -18.735 -0.677 -0.909 1.00 1.26 C ATOM 673 CD1 PHE A 45 -20.122 -0.485 -0.946 1.00 1.55 C ATOM 674 CD2 PHE A 45 -18.024 -0.871 -2.097 1.00 1.34 C ATOM 675 CE1 PHE A 45 -20.796 -0.491 -2.173 1.00 1.86 C ATOM 676 CE2 PHE A 45 -18.697 -0.875 -3.324 1.00 1.66 C ATOM 677 CZ PHE A 45 -20.084 -0.686 -3.362 1.00 1.90 C ATOM 0 H PHE A 45 -16.092 -2.032 0.861 1.00 0.80 H new ATOM 0 HA PHE A 45 -18.714 -1.774 2.154 1.00 0.92 H new ATOM 0 HB2 PHE A 45 -18.334 0.183 1.009 1.00 0.98 H new ATOM 0 HB3 PHE A 45 -16.930 -0.518 0.229 1.00 0.98 H new ATOM 0 HD1 PHE A 45 -20.671 -0.332 -0.029 1.00 1.55 H new ATOM 0 HD2 PHE A 45 -16.954 -1.018 -2.068 1.00 1.34 H new ATOM 0 HE1 PHE A 45 -21.866 -0.345 -2.202 1.00 1.86 H new ATOM 0 HE2 PHE A 45 -18.147 -1.024 -4.241 1.00 1.66 H new ATOM 0 HZ PHE A 45 -20.604 -0.691 -4.309 1.00 1.90 H new ATOM 687 N LEU A 46 -18.501 -3.818 -0.359 1.00 1.07 N ATOM 688 CA LEU A 46 -19.305 -4.837 -1.113 1.00 1.24 C ATOM 689 C LEU A 46 -19.643 -6.048 -0.223 1.00 1.30 C ATOM 690 O LEU A 46 -19.304 -6.023 0.951 1.00 1.75 O ATOM 691 CB LEU A 46 -18.410 -5.266 -2.283 1.00 1.28 C ATOM 692 CG LEU A 46 -18.372 -4.155 -3.334 1.00 1.32 C ATOM 693 CD1 LEU A 46 -16.970 -4.072 -3.943 1.00 1.50 C ATOM 694 CD2 LEU A 46 -19.392 -4.457 -4.436 1.00 1.69 C ATOM 695 OXT LEU A 46 -20.244 -6.980 -0.733 1.00 1.67 O ATOM 0 H LEU A 46 -17.498 -3.837 -0.545 1.00 1.07 H new ATOM 0 HA LEU A 46 -20.257 -4.427 -1.449 1.00 1.24 H new ATOM 0 HB2 LEU A 46 -17.402 -5.476 -1.925 1.00 1.28 H new ATOM 0 HB3 LEU A 46 -18.790 -6.187 -2.726 1.00 1.28 H new ATOM 0 HG LEU A 46 -18.618 -3.203 -2.863 1.00 1.32 H new ATOM 0 HD11 LEU A 46 -16.945 -3.280 -4.692 1.00 1.50 H new ATOM 0 HD12 LEU A 46 -16.245 -3.853 -3.159 1.00 1.50 H new ATOM 0 HD13 LEU A 46 -16.720 -5.023 -4.413 1.00 1.50 H new ATOM 0 HD21 LEU A 46 -19.364 -3.665 -5.184 1.00 1.69 H new ATOM 0 HD22 LEU A 46 -19.148 -5.409 -4.906 1.00 1.69 H new ATOM 0 HD23 LEU A 46 -20.391 -4.512 -4.002 1.00 1.69 H new TER 707 LEU A 46 CONECT 90 265 CONECT 194 443 CONECT 265 90 CONECT 443 194 CONECT 478 609 CONECT 609 478 END