USER MOD reduce.3.24.130724 H: found=0, std=0, add=466, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 465 hydrogens (0 hets) HEADER NEUROTOXIN 26-OCT-93 1VNB TITLE PROTON NUCLEAR MAGNETIC RESONANCE AND DISTANCE TITLE 2 GEOMETRY(SLASH)SIMULATED ANNEALING STUDIES ON THE VARIANT- TITLE 3 1 NEUROTOXIN FROM THE NEW WORLD SCORPION CENTRUROIDES TITLE 4 SCULPTURATUS EWING COMPND MOL_ID: 1; COMPND 2 MOLECULE: NEUROTOXIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: CENTRUROIDES SCULPTURATUS; SOURCE 3 ORGANISM_COMMON: BARK SCORPION; SOURCE 4 ORGANISM_TAXID: 218467 KEYWDS NEUROTOXIN EXPDTA SOLUTION NMR AUTHOR W.LEE,N.R.KRISHNA REVDAT 2 24-FEB-09 1VNB 1 VERSN REVDAT 1 31-JAN-94 1VNB 0 JRNL AUTH W.LEE,M.J.JABLONSKY,D.D.WATT,N.R.KRISHNA JRNL TITL PROTON NUCLEAR MAGNETIC RESONANCE AND DISTANCE JRNL TITL 2 GEOMETRY/SIMULATED ANNEALING STUDIES ON THE JRNL TITL 3 VARIANT-1 NEUROTOXIN FROM THE NEW WORLD SCORPION JRNL TITL 4 CENTRUROIDES SCULPTURATUS EWING. JRNL REF BIOCHEMISTRY V. 33 2468 1994 JRNL REFN ISSN 0006-2960 JRNL PMID 8117707 JRNL DOI 10.1021/BI00175A015 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : NULL REMARK 3 AUTHORS : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1VNB COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : NULL REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : NULL REMARK 210 SPECTROMETER MODEL : NULL REMARK 210 SPECTROMETER MANUFACTURER : NULL REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : NULL REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: NULL 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 LEU A 5 176.86 -49.30 REMARK 500 SER A 9 -77.56 -51.56 REMARK 500 PHE A 17 -76.46 -126.79 REMARK 500 GLN A 34 -59.80 -122.00 REMARK 500 TYR A 40 -164.54 -162.52 REMARK 500 ALA A 43 -57.83 84.95 REMARK 500 PHE A 44 18.71 -165.49 REMARK 500 PRO A 52 -169.82 -64.17 REMARK 500 PRO A 59 -176.27 -68.91 REMARK 500 SER A 64 77.14 -150.95 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1VNA RELATED DB: PDB DBREF 1VNB A 1 65 UNP P01492 SCX1_CENSC 1 65 SEQRES 1 A 65 LYS GLU GLY TYR LEU VAL LYS LYS SER ASP GLY CYS LYS SEQRES 2 A 65 TYR ASP CYS PHE TRP LEU GLY LYS ASN GLU HIS CYS ASN SEQRES 3 A 65 THR GLU CYS LYS ALA LYS ASN GLN GLY GLY SER TYR GLY SEQRES 4 A 65 TYR CYS TYR ALA PHE ALA CYS TRP CYS GLU GLY LEU PRO SEQRES 5 A 65 GLU SER THR PRO THR TYR PRO LEU PRO ASN LYS SER CYS HELIX 1 1 HIS A 24 ALA A 31 1 8 SHEET 1 A 3 GLU A 2 TYR A 4 0 SHEET 2 A 3 CYS A 46 GLU A 49 -1 N CYS A 48 O GLY A 3 SHEET 3 A 3 TYR A 38 CYS A 41 -1 O TYR A 38 N GLU A 49 SSBOND *** CYS A 12 CYS A 65 1555 1555 2.02 SSBOND *** CYS A 16 CYS A 41 1555 1555 2.02 SSBOND *** CYS A 25 CYS A 46 1555 1555 2.02 SSBOND *** CYS A 29 CYS A 48 1555 1555 2.02 CISPEP 1 TYR A 58 PRO A 59 0 -6.19 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 33 ASN : amide:sc= -2.21! C(o=-1.7!,f=-15!) USER MOD Set 1.2: A 34 GLN :FLIP amide:sc= 0.499 F(o=-4.6,f=-1.7) USER MOD Single : A 1 LYS N :NH3+ 134:sc= 0.00622 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 82:sc= -2.38! USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 112:sc= -2.08! USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.288 X(o=-0.29,f=-0.62) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN : amide:sc= 0.00608 X(o=0.0061,f=0) USER MOD Single : A 27 THR OG1 : rot 116:sc= 0.857 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= -0.318 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= -1.45 X(o=-1.4,f=-1) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= -0.132 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.503 9.413 8.673 1.00 1.97 N ATOM 2 CA LYS A 1 1.221 8.655 8.735 1.00 1.55 C ATOM 3 C LYS A 1 1.403 7.286 8.075 1.00 1.27 C ATOM 4 O LYS A 1 2.002 7.166 7.025 1.00 1.25 O ATOM 5 CB LYS A 1 0.131 9.435 7.995 1.00 1.59 C ATOM 6 CG LYS A 1 -1.213 8.725 8.174 1.00 1.86 C ATOM 7 CD LYS A 1 -2.209 9.245 7.135 1.00 1.93 C ATOM 8 CE LYS A 1 -3.074 8.087 6.634 1.00 1.92 C ATOM 9 NZ LYS A 1 -4.505 8.505 6.622 1.00 2.67 N ATOM 0 H1 LYS A 1 2.316 10.387 8.359 1.00 1.97 H new ATOM 0 H2 LYS A 1 2.941 9.431 9.616 1.00 1.97 H new ATOM 0 H3 LYS A 1 3.148 8.951 8.000 1.00 1.97 H new ATOM 0 HA LYS A 1 0.930 8.520 9.777 1.00 1.55 H new ATOM 0 HB2 LYS A 1 0.071 10.453 8.381 1.00 1.59 H new ATOM 0 HB3 LYS A 1 0.377 9.509 6.936 1.00 1.59 H new ATOM 0 HG2 LYS A 1 -1.085 7.648 8.063 1.00 1.86 H new ATOM 0 HG3 LYS A 1 -1.597 8.898 9.179 1.00 1.86 H new ATOM 0 HD2 LYS A 1 -2.838 10.019 7.574 1.00 1.93 H new ATOM 0 HD3 LYS A 1 -1.676 9.702 6.301 1.00 1.93 H new ATOM 0 HE2 LYS A 1 -2.762 7.793 5.632 1.00 1.92 H new ATOM 0 HE3 LYS A 1 -2.944 7.217 7.277 1.00 1.92 H new ATOM 0 HZ1 LYS A 1 -5.094 7.718 6.281 1.00 2.67 H new ATOM 0 HZ2 LYS A 1 -4.799 8.766 7.585 1.00 2.67 H new ATOM 0 HZ3 LYS A 1 -4.622 9.323 5.991 1.00 2.67 H new ATOM 25 N GLU A 2 0.889 6.253 8.685 1.00 1.23 N ATOM 26 CA GLU A 2 1.029 4.888 8.093 1.00 1.02 C ATOM 27 C GLU A 2 -0.312 4.466 7.489 1.00 1.02 C ATOM 28 O GLU A 2 -1.338 5.052 7.768 1.00 1.34 O ATOM 29 CB GLU A 2 1.440 3.871 9.179 1.00 1.24 C ATOM 30 CG GLU A 2 1.653 4.579 10.525 1.00 1.54 C ATOM 31 CD GLU A 2 2.537 3.714 11.425 1.00 1.56 C ATOM 32 OE1 GLU A 2 3.095 2.751 10.925 1.00 1.68 O ATOM 33 OE2 GLU A 2 2.641 4.029 12.599 1.00 2.00 O ATOM 0 H GLU A 2 0.378 6.293 9.567 1.00 1.23 H new ATOM 0 HA GLU A 2 1.799 4.911 7.322 1.00 1.02 H new ATOM 0 HB2 GLU A 2 0.669 3.107 9.281 1.00 1.24 H new ATOM 0 HB3 GLU A 2 2.356 3.361 8.880 1.00 1.24 H new ATOM 0 HG2 GLU A 2 2.119 5.551 10.366 1.00 1.54 H new ATOM 0 HG3 GLU A 2 0.693 4.761 11.008 1.00 1.54 H new ATOM 40 N GLY A 3 -0.316 3.455 6.661 1.00 0.97 N ATOM 41 CA GLY A 3 -1.598 3.009 6.046 1.00 1.40 C ATOM 42 C GLY A 3 -1.367 1.744 5.219 1.00 1.11 C ATOM 43 O GLY A 3 -0.248 1.390 4.904 1.00 1.18 O ATOM 0 H GLY A 3 0.509 2.922 6.386 1.00 0.97 H new ATOM 0 HA2 GLY A 3 -2.336 2.815 6.824 1.00 1.40 H new ATOM 0 HA3 GLY A 3 -2.002 3.799 5.413 1.00 1.40 H new ATOM 47 N TYR A 4 -2.422 1.061 4.864 1.00 1.02 N ATOM 48 CA TYR A 4 -2.274 -0.182 4.055 1.00 0.88 C ATOM 49 C TYR A 4 -2.589 0.129 2.591 1.00 0.86 C ATOM 50 O TYR A 4 -3.645 0.637 2.270 1.00 1.02 O ATOM 51 CB TYR A 4 -3.256 -1.239 4.565 1.00 1.00 C ATOM 52 CG TYR A 4 -2.553 -2.174 5.520 1.00 0.97 C ATOM 53 CD1 TYR A 4 -1.306 -2.713 5.182 1.00 1.61 C ATOM 54 CD2 TYR A 4 -3.152 -2.506 6.741 1.00 1.50 C ATOM 55 CE1 TYR A 4 -0.658 -3.584 6.067 1.00 1.66 C ATOM 56 CE2 TYR A 4 -2.504 -3.375 7.626 1.00 1.57 C ATOM 57 CZ TYR A 4 -1.257 -3.914 7.289 1.00 1.15 C ATOM 58 OH TYR A 4 -0.618 -4.772 8.161 1.00 1.32 O ATOM 0 H TYR A 4 -3.382 1.311 5.100 1.00 1.02 H new ATOM 0 HA TYR A 4 -1.254 -0.555 4.142 1.00 0.88 H new ATOM 0 HB2 TYR A 4 -4.095 -0.757 5.066 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -3.666 -1.802 3.727 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -0.844 -2.457 4.240 1.00 1.61 H new ATOM 0 HD2 TYR A 4 -4.115 -2.091 7.000 1.00 1.50 H new ATOM 0 HE1 TYR A 4 0.304 -4.001 5.807 1.00 1.66 H new ATOM 0 HE2 TYR A 4 -2.966 -3.630 8.568 1.00 1.57 H new ATOM 0 HH TYR A 4 0.047 -4.274 8.681 1.00 1.32 H new ATOM 68 N LEU A 5 -1.688 -0.176 1.697 1.00 0.88 N ATOM 69 CA LEU A 5 -1.954 0.101 0.258 1.00 0.92 C ATOM 70 C LEU A 5 -3.333 -0.449 -0.106 1.00 0.92 C ATOM 71 O LEU A 5 -4.001 -1.055 0.708 1.00 1.38 O ATOM 72 CB LEU A 5 -0.886 -0.580 -0.600 1.00 1.04 C ATOM 73 CG LEU A 5 0.424 0.201 -0.498 1.00 1.13 C ATOM 74 CD1 LEU A 5 1.497 -0.492 -1.338 1.00 1.29 C ATOM 75 CD2 LEU A 5 0.210 1.625 -1.019 1.00 1.46 C ATOM 0 H LEU A 5 -0.784 -0.603 1.900 1.00 0.88 H new ATOM 0 HA LEU A 5 -1.926 1.175 0.077 1.00 0.92 H new ATOM 0 HB2 LEU A 5 -0.737 -1.607 -0.266 1.00 1.04 H new ATOM 0 HB3 LEU A 5 -1.214 -0.627 -1.638 1.00 1.04 H new ATOM 0 HG LEU A 5 0.745 0.238 0.543 1.00 1.13 H new ATOM 0 HD11 LEU A 5 2.431 0.065 -1.266 1.00 1.29 H new ATOM 0 HD12 LEU A 5 1.649 -1.506 -0.969 1.00 1.29 H new ATOM 0 HD13 LEU A 5 1.176 -0.529 -2.379 1.00 1.29 H new ATOM 0 HD21 LEU A 5 1.144 2.183 -0.947 1.00 1.46 H new ATOM 0 HD22 LEU A 5 -0.111 1.587 -2.060 1.00 1.46 H new ATOM 0 HD23 LEU A 5 -0.556 2.120 -0.421 1.00 1.46 H new ATOM 87 N VAL A 6 -3.771 -0.245 -1.317 1.00 0.86 N ATOM 88 CA VAL A 6 -5.111 -0.762 -1.709 1.00 0.85 C ATOM 89 C VAL A 6 -5.173 -0.958 -3.223 1.00 0.96 C ATOM 90 O VAL A 6 -4.678 -0.154 -3.987 1.00 1.16 O ATOM 91 CB VAL A 6 -6.184 0.240 -1.279 1.00 0.89 C ATOM 92 CG1 VAL A 6 -5.780 1.645 -1.728 1.00 1.70 C ATOM 93 CG2 VAL A 6 -7.521 -0.134 -1.922 1.00 1.62 C ATOM 0 H VAL A 6 -3.263 0.254 -2.047 1.00 0.86 H new ATOM 0 HA VAL A 6 -5.284 -1.720 -1.219 1.00 0.85 H new ATOM 0 HB VAL A 6 -6.284 0.219 -0.194 1.00 0.89 H new ATOM 0 HG11 VAL A 6 -6.545 2.359 -1.422 1.00 1.70 H new ATOM 0 HG12 VAL A 6 -4.828 1.914 -1.270 1.00 1.70 H new ATOM 0 HG13 VAL A 6 -5.679 1.665 -2.813 1.00 1.70 H new ATOM 0 HG21 VAL A 6 -8.285 0.580 -1.615 1.00 1.62 H new ATOM 0 HG22 VAL A 6 -7.421 -0.114 -3.007 1.00 1.62 H new ATOM 0 HG23 VAL A 6 -7.811 -1.135 -1.602 1.00 1.62 H new ATOM 103 N LYS A 7 -5.786 -2.023 -3.661 1.00 1.03 N ATOM 104 CA LYS A 7 -5.893 -2.278 -5.121 1.00 1.24 C ATOM 105 C LYS A 7 -6.834 -1.245 -5.745 1.00 1.29 C ATOM 106 O LYS A 7 -8.029 -1.270 -5.526 1.00 1.28 O ATOM 107 CB LYS A 7 -6.452 -3.685 -5.351 1.00 1.45 C ATOM 108 CG LYS A 7 -5.432 -4.526 -6.124 1.00 1.73 C ATOM 109 CD LYS A 7 -6.143 -5.707 -6.791 1.00 1.98 C ATOM 110 CE LYS A 7 -5.607 -7.019 -6.215 1.00 2.25 C ATOM 111 NZ LYS A 7 -6.575 -8.117 -6.496 1.00 2.68 N ATOM 0 H LYS A 7 -6.219 -2.729 -3.066 1.00 1.03 H new ATOM 0 HA LYS A 7 -4.908 -2.200 -5.582 1.00 1.24 H new ATOM 0 HB2 LYS A 7 -6.678 -4.158 -4.395 1.00 1.45 H new ATOM 0 HB3 LYS A 7 -7.388 -3.629 -5.907 1.00 1.45 H new ATOM 0 HG2 LYS A 7 -4.937 -3.914 -6.877 1.00 1.73 H new ATOM 0 HG3 LYS A 7 -4.657 -4.889 -5.448 1.00 1.73 H new ATOM 0 HD2 LYS A 7 -7.218 -5.638 -6.626 1.00 1.98 H new ATOM 0 HD3 LYS A 7 -5.984 -5.679 -7.869 1.00 1.98 H new ATOM 0 HE2 LYS A 7 -4.638 -7.253 -6.655 1.00 2.25 H new ATOM 0 HE3 LYS A 7 -5.454 -6.921 -5.140 1.00 2.25 H new ATOM 0 HZ1 LYS A 7 -6.211 -9.009 -6.105 1.00 2.68 H new ATOM 0 HZ2 LYS A 7 -7.490 -7.894 -6.056 1.00 2.68 H new ATOM 0 HZ3 LYS A 7 -6.700 -8.215 -7.524 1.00 2.68 H new ATOM 125 N LYS A 8 -6.306 -0.337 -6.519 1.00 1.64 N ATOM 126 CA LYS A 8 -7.170 0.698 -7.156 1.00 1.94 C ATOM 127 C LYS A 8 -8.288 0.015 -7.952 1.00 2.01 C ATOM 128 O LYS A 8 -9.281 0.627 -8.294 1.00 2.22 O ATOM 129 CB LYS A 8 -6.320 1.558 -8.096 1.00 2.48 C ATOM 130 CG LYS A 8 -7.201 2.617 -8.765 1.00 3.02 C ATOM 131 CD LYS A 8 -6.311 3.676 -9.422 1.00 3.45 C ATOM 132 CE LYS A 8 -6.765 3.906 -10.865 1.00 4.18 C ATOM 133 NZ LYS A 8 -5.645 4.499 -11.649 1.00 4.77 N ATOM 0 H LYS A 8 -5.312 -0.267 -6.738 1.00 1.64 H new ATOM 0 HA LYS A 8 -7.612 1.329 -6.385 1.00 1.94 H new ATOM 0 HB2 LYS A 8 -5.517 2.039 -7.538 1.00 2.48 H new ATOM 0 HB3 LYS A 8 -5.850 0.931 -8.853 1.00 2.48 H new ATOM 0 HG2 LYS A 8 -7.844 2.152 -9.512 1.00 3.02 H new ATOM 0 HG3 LYS A 8 -7.854 3.082 -8.027 1.00 3.02 H new ATOM 0 HD2 LYS A 8 -6.364 4.609 -8.861 1.00 3.45 H new ATOM 0 HD3 LYS A 8 -5.270 3.352 -9.405 1.00 3.45 H new ATOM 0 HE2 LYS A 8 -7.078 2.963 -11.314 1.00 4.18 H new ATOM 0 HE3 LYS A 8 -7.629 4.571 -10.884 1.00 4.18 H new ATOM 0 HZ1 LYS A 8 -5.953 4.656 -12.630 1.00 4.77 H new ATOM 0 HZ2 LYS A 8 -5.366 5.407 -11.224 1.00 4.77 H new ATOM 0 HZ3 LYS A 8 -4.833 3.849 -11.641 1.00 4.77 H new ATOM 147 N SER A 9 -8.135 -1.248 -8.250 1.00 2.33 N ATOM 148 CA SER A 9 -9.187 -1.966 -9.024 1.00 2.93 C ATOM 149 C SER A 9 -10.552 -1.755 -8.364 1.00 2.63 C ATOM 150 O SER A 9 -11.357 -0.970 -8.823 1.00 2.93 O ATOM 151 CB SER A 9 -8.864 -3.460 -9.054 1.00 3.62 C ATOM 152 OG SER A 9 -8.194 -3.820 -7.852 1.00 3.83 O ATOM 0 H SER A 9 -7.326 -1.813 -7.990 1.00 2.33 H new ATOM 0 HA SER A 9 -9.215 -1.575 -10.041 1.00 2.93 H new ATOM 0 HB2 SER A 9 -9.781 -4.040 -9.161 1.00 3.62 H new ATOM 0 HB3 SER A 9 -8.238 -3.691 -9.916 1.00 3.62 H new ATOM 0 HG SER A 9 -8.774 -4.399 -7.315 1.00 3.83 H new ATOM 158 N ASP A 10 -10.823 -2.453 -7.293 1.00 2.28 N ATOM 159 CA ASP A 10 -12.143 -2.292 -6.614 1.00 2.10 C ATOM 160 C ASP A 10 -11.961 -1.542 -5.292 1.00 1.68 C ATOM 161 O ASP A 10 -12.851 -0.855 -4.832 1.00 1.99 O ATOM 162 CB ASP A 10 -12.746 -3.670 -6.336 1.00 2.79 C ATOM 163 CG ASP A 10 -11.629 -4.661 -6.010 1.00 3.21 C ATOM 164 OD1 ASP A 10 -11.011 -5.153 -6.939 1.00 3.60 O ATOM 165 OD2 ASP A 10 -11.412 -4.913 -4.836 1.00 3.60 O ATOM 0 H ASP A 10 -10.190 -3.126 -6.860 1.00 2.28 H new ATOM 0 HA ASP A 10 -12.810 -1.723 -7.261 1.00 2.10 H new ATOM 0 HB2 ASP A 10 -13.447 -3.610 -5.504 1.00 2.79 H new ATOM 0 HB3 ASP A 10 -13.309 -4.014 -7.204 1.00 2.79 H new ATOM 170 N GLY A 11 -10.818 -1.666 -4.676 1.00 1.56 N ATOM 171 CA GLY A 11 -10.593 -0.957 -3.385 1.00 2.16 C ATOM 172 C GLY A 11 -10.126 -1.953 -2.322 1.00 1.70 C ATOM 173 O GLY A 11 -9.555 -1.579 -1.317 1.00 2.22 O ATOM 0 H GLY A 11 -10.033 -2.225 -5.009 1.00 1.56 H new ATOM 0 HA2 GLY A 11 -9.847 -0.173 -3.515 1.00 2.16 H new ATOM 0 HA3 GLY A 11 -11.513 -0.470 -3.061 1.00 2.16 H new ATOM 177 N CYS A 12 -10.363 -3.217 -2.533 1.00 1.31 N ATOM 178 CA CYS A 12 -9.928 -4.230 -1.530 1.00 1.12 C ATOM 179 C CYS A 12 -8.471 -3.966 -1.145 1.00 1.11 C ATOM 180 O CYS A 12 -7.621 -3.784 -1.993 1.00 1.71 O ATOM 181 CB CYS A 12 -10.056 -5.631 -2.131 1.00 1.45 C ATOM 182 SG CYS A 12 -11.808 -6.035 -2.348 1.00 1.76 S ATOM 0 H CYS A 12 -10.838 -3.593 -3.354 1.00 1.31 H new ATOM 0 HA CYS A 12 -10.557 -4.161 -0.642 1.00 1.12 H new ATOM 0 HB2 CYS A 12 -9.540 -5.676 -3.090 1.00 1.45 H new ATOM 0 HB3 CYS A 12 -9.581 -6.363 -1.478 1.00 1.45 H new ATOM 187 N LYS A 13 -8.178 -3.937 0.129 1.00 0.90 N ATOM 188 CA LYS A 13 -6.776 -3.678 0.573 1.00 0.92 C ATOM 189 C LYS A 13 -5.799 -4.444 -0.324 1.00 0.85 C ATOM 190 O LYS A 13 -6.114 -5.493 -0.849 1.00 0.92 O ATOM 191 CB LYS A 13 -6.607 -4.138 2.023 1.00 1.15 C ATOM 192 CG LYS A 13 -6.993 -5.614 2.138 1.00 1.24 C ATOM 193 CD LYS A 13 -7.751 -5.844 3.448 1.00 1.75 C ATOM 194 CE LYS A 13 -7.019 -6.894 4.285 1.00 2.34 C ATOM 195 NZ LYS A 13 -7.860 -7.269 5.458 1.00 2.85 N ATOM 0 H LYS A 13 -8.850 -4.082 0.882 1.00 0.90 H new ATOM 0 HA LYS A 13 -6.567 -2.611 0.502 1.00 0.92 H new ATOM 0 HB2 LYS A 13 -5.575 -3.995 2.343 1.00 1.15 H new ATOM 0 HB3 LYS A 13 -7.232 -3.535 2.682 1.00 1.15 H new ATOM 0 HG2 LYS A 13 -7.614 -5.905 1.291 1.00 1.24 H new ATOM 0 HG3 LYS A 13 -6.100 -6.238 2.108 1.00 1.24 H new ATOM 0 HD2 LYS A 13 -7.828 -4.910 4.004 1.00 1.75 H new ATOM 0 HD3 LYS A 13 -8.768 -6.175 3.238 1.00 1.75 H new ATOM 0 HE2 LYS A 13 -6.808 -7.775 3.679 1.00 2.34 H new ATOM 0 HE3 LYS A 13 -6.060 -6.502 4.622 1.00 2.34 H new ATOM 0 HZ1 LYS A 13 -7.363 -7.983 6.028 1.00 2.85 H new ATOM 0 HZ2 LYS A 13 -8.040 -6.426 6.040 1.00 2.85 H new ATOM 0 HZ3 LYS A 13 -8.765 -7.660 5.126 1.00 2.85 H new ATOM 209 N TYR A 14 -4.615 -3.922 -0.504 1.00 0.82 N ATOM 210 CA TYR A 14 -3.612 -4.610 -1.368 1.00 0.84 C ATOM 211 C TYR A 14 -3.004 -5.787 -0.602 1.00 0.83 C ATOM 212 O TYR A 14 -2.425 -5.621 0.453 1.00 0.85 O ATOM 213 CB TYR A 14 -2.509 -3.612 -1.742 1.00 0.90 C ATOM 214 CG TYR A 14 -1.727 -4.099 -2.949 1.00 1.02 C ATOM 215 CD1 TYR A 14 -2.043 -5.320 -3.565 1.00 1.67 C ATOM 216 CD2 TYR A 14 -0.680 -3.316 -3.452 1.00 1.60 C ATOM 217 CE1 TYR A 14 -1.312 -5.752 -4.678 1.00 1.87 C ATOM 218 CE2 TYR A 14 0.049 -3.750 -4.564 1.00 1.74 C ATOM 219 CZ TYR A 14 -0.266 -4.967 -5.178 1.00 1.49 C ATOM 220 OH TYR A 14 0.454 -5.394 -6.275 1.00 1.78 O ATOM 0 H TYR A 14 -4.298 -3.046 -0.088 1.00 0.82 H new ATOM 0 HA TYR A 14 -4.093 -4.981 -2.273 1.00 0.84 H new ATOM 0 HB2 TYR A 14 -2.951 -2.639 -1.958 1.00 0.90 H new ATOM 0 HB3 TYR A 14 -1.834 -3.475 -0.897 1.00 0.90 H new ATOM 0 HD1 TYR A 14 -2.850 -5.926 -3.180 1.00 1.67 H new ATOM 0 HD2 TYR A 14 -0.435 -2.376 -2.980 1.00 1.60 H new ATOM 0 HE1 TYR A 14 -1.555 -6.692 -5.151 1.00 1.87 H new ATOM 0 HE2 TYR A 14 0.856 -3.145 -4.949 1.00 1.74 H new ATOM 0 HH TYR A 14 1.143 -4.731 -6.492 1.00 1.78 H new ATOM 230 N ASP A 15 -3.138 -6.977 -1.121 1.00 0.92 N ATOM 231 CA ASP A 15 -2.577 -8.164 -0.419 1.00 0.97 C ATOM 232 C ASP A 15 -1.200 -8.508 -1.001 1.00 0.90 C ATOM 233 O ASP A 15 -0.784 -7.975 -2.010 1.00 1.15 O ATOM 234 CB ASP A 15 -3.552 -9.350 -0.587 1.00 1.23 C ATOM 235 CG ASP A 15 -2.800 -10.689 -0.610 1.00 1.36 C ATOM 236 OD1 ASP A 15 -2.122 -10.948 -1.591 1.00 1.80 O ATOM 237 OD2 ASP A 15 -2.918 -11.430 0.352 1.00 1.77 O ATOM 0 H ASP A 15 -3.612 -7.178 -2.001 1.00 0.92 H new ATOM 0 HA ASP A 15 -2.455 -7.948 0.642 1.00 0.97 H new ATOM 0 HB2 ASP A 15 -4.274 -9.349 0.230 1.00 1.23 H new ATOM 0 HB3 ASP A 15 -4.117 -9.231 -1.512 1.00 1.23 H new ATOM 242 N CYS A 16 -0.501 -9.405 -0.364 1.00 0.81 N ATOM 243 CA CYS A 16 0.845 -9.807 -0.861 1.00 0.79 C ATOM 244 C CYS A 16 1.106 -11.267 -0.457 1.00 0.89 C ATOM 245 O CYS A 16 0.282 -11.900 0.172 1.00 1.23 O ATOM 246 CB CYS A 16 1.918 -8.843 -0.273 1.00 0.66 C ATOM 247 SG CYS A 16 3.041 -9.684 0.900 1.00 0.82 S ATOM 0 H CYS A 16 -0.806 -9.880 0.485 1.00 0.81 H new ATOM 0 HA CYS A 16 0.895 -9.739 -1.948 1.00 0.79 H new ATOM 0 HB2 CYS A 16 2.502 -8.414 -1.087 1.00 0.66 H new ATOM 0 HB3 CYS A 16 1.421 -8.016 0.233 1.00 0.66 H new ATOM 252 N PHE A 17 2.243 -11.802 -0.807 1.00 1.01 N ATOM 253 CA PHE A 17 2.542 -13.210 -0.432 1.00 1.13 C ATOM 254 C PHE A 17 3.888 -13.274 0.294 1.00 0.97 C ATOM 255 O PHE A 17 3.947 -13.406 1.501 1.00 0.98 O ATOM 256 CB PHE A 17 2.599 -14.076 -1.689 1.00 1.47 C ATOM 257 CG PHE A 17 2.791 -15.519 -1.288 1.00 1.73 C ATOM 258 CD1 PHE A 17 1.807 -16.171 -0.535 1.00 2.38 C ATOM 259 CD2 PHE A 17 3.953 -16.203 -1.665 1.00 2.03 C ATOM 260 CE1 PHE A 17 1.985 -17.507 -0.158 1.00 2.69 C ATOM 261 CE2 PHE A 17 4.130 -17.540 -1.288 1.00 2.30 C ATOM 262 CZ PHE A 17 3.146 -18.192 -0.535 1.00 2.39 C ATOM 0 H PHE A 17 2.975 -11.326 -1.335 1.00 1.01 H new ATOM 0 HA PHE A 17 1.757 -13.581 0.227 1.00 1.13 H new ATOM 0 HB2 PHE A 17 1.680 -13.965 -2.264 1.00 1.47 H new ATOM 0 HB3 PHE A 17 3.418 -13.752 -2.332 1.00 1.47 H new ATOM 0 HD1 PHE A 17 0.911 -15.643 -0.245 1.00 2.38 H new ATOM 0 HD2 PHE A 17 4.712 -15.700 -2.246 1.00 2.03 H new ATOM 0 HE1 PHE A 17 1.226 -18.009 0.424 1.00 2.69 H new ATOM 0 HE2 PHE A 17 5.026 -18.068 -1.578 1.00 2.30 H new ATOM 0 HZ PHE A 17 3.283 -19.223 -0.245 1.00 2.39 H new ATOM 272 N TRP A 18 4.971 -13.182 -0.429 1.00 1.06 N ATOM 273 CA TRP A 18 6.309 -13.241 0.223 1.00 1.08 C ATOM 274 C TRP A 18 6.374 -12.203 1.346 1.00 0.90 C ATOM 275 O TRP A 18 6.295 -11.014 1.110 1.00 0.96 O ATOM 276 CB TRP A 18 7.395 -12.943 -0.813 1.00 1.38 C ATOM 277 CG TRP A 18 8.744 -13.127 -0.203 1.00 1.56 C ATOM 278 CD1 TRP A 18 9.775 -12.279 -0.368 1.00 1.88 C ATOM 279 CD2 TRP A 18 9.231 -14.206 0.653 1.00 1.63 C ATOM 280 NE1 TRP A 18 10.868 -12.756 0.335 1.00 2.10 N ATOM 281 CE2 TRP A 18 10.581 -13.942 0.981 1.00 1.96 C ATOM 282 CE3 TRP A 18 8.640 -15.376 1.174 1.00 1.63 C ATOM 283 CZ2 TRP A 18 11.320 -14.801 1.793 1.00 2.20 C ATOM 284 CZ3 TRP A 18 9.384 -16.244 1.994 1.00 1.94 C ATOM 285 CH2 TRP A 18 10.721 -15.955 2.302 1.00 2.19 C ATOM 0 H TRP A 18 4.986 -13.069 -1.443 1.00 1.06 H new ATOM 0 HA TRP A 18 6.468 -14.236 0.639 1.00 1.08 H new ATOM 0 HB2 TRP A 18 7.282 -13.604 -1.672 1.00 1.38 H new ATOM 0 HB3 TRP A 18 7.289 -11.922 -1.181 1.00 1.38 H new ATOM 0 HD1 TRP A 18 9.754 -11.372 -0.954 1.00 1.88 H new ATOM 0 HE1 TRP A 18 11.774 -12.289 0.371 1.00 2.10 H new ATOM 0 HE3 TRP A 18 7.611 -15.607 0.942 1.00 1.63 H new ATOM 0 HZ2 TRP A 18 12.350 -14.575 2.027 1.00 2.20 H new ATOM 0 HZ3 TRP A 18 8.923 -17.138 2.388 1.00 1.94 H new ATOM 0 HH2 TRP A 18 11.287 -16.625 2.933 1.00 2.19 H new ATOM 296 N LEU A 19 6.517 -12.644 2.566 1.00 0.89 N ATOM 297 CA LEU A 19 6.585 -11.682 3.703 1.00 0.90 C ATOM 298 C LEU A 19 8.011 -11.144 3.836 1.00 1.01 C ATOM 299 O LEU A 19 8.922 -11.603 3.176 1.00 1.27 O ATOM 300 CB LEU A 19 6.185 -12.395 4.996 1.00 1.07 C ATOM 301 CG LEU A 19 4.736 -12.871 4.886 1.00 1.03 C ATOM 302 CD1 LEU A 19 4.523 -14.079 5.799 1.00 1.42 C ATOM 303 CD2 LEU A 19 3.798 -11.740 5.310 1.00 1.22 C ATOM 0 H LEU A 19 6.590 -13.628 2.825 1.00 0.89 H new ATOM 0 HA LEU A 19 5.903 -10.852 3.518 1.00 0.90 H new ATOM 0 HB2 LEU A 19 6.845 -13.243 5.176 1.00 1.07 H new ATOM 0 HB3 LEU A 19 6.294 -11.720 5.845 1.00 1.07 H new ATOM 0 HG LEU A 19 4.524 -13.155 3.855 1.00 1.03 H new ATOM 0 HD11 LEU A 19 3.490 -14.417 5.720 1.00 1.42 H new ATOM 0 HD12 LEU A 19 5.193 -14.885 5.499 1.00 1.42 H new ATOM 0 HD13 LEU A 19 4.734 -13.797 6.831 1.00 1.42 H new ATOM 0 HD21 LEU A 19 2.764 -12.076 5.233 1.00 1.22 H new ATOM 0 HD22 LEU A 19 4.011 -11.457 6.341 1.00 1.22 H new ATOM 0 HD23 LEU A 19 3.949 -10.879 4.659 1.00 1.22 H new ATOM 315 N GLY A 20 8.212 -10.174 4.687 1.00 1.15 N ATOM 316 CA GLY A 20 9.580 -9.607 4.863 1.00 1.40 C ATOM 317 C GLY A 20 9.753 -8.393 3.949 1.00 1.23 C ATOM 318 O GLY A 20 8.867 -7.571 3.818 1.00 1.37 O ATOM 0 H GLY A 20 7.488 -9.750 5.268 1.00 1.15 H new ATOM 0 HA2 GLY A 20 9.734 -9.317 5.902 1.00 1.40 H new ATOM 0 HA3 GLY A 20 10.331 -10.362 4.628 1.00 1.40 H new ATOM 322 N LYS A 21 10.887 -8.273 3.315 1.00 1.57 N ATOM 323 CA LYS A 21 11.117 -7.112 2.409 1.00 1.72 C ATOM 324 C LYS A 21 10.652 -7.472 0.995 1.00 1.54 C ATOM 325 O LYS A 21 10.556 -8.630 0.640 1.00 2.11 O ATOM 326 CB LYS A 21 12.610 -6.771 2.385 1.00 2.51 C ATOM 327 CG LYS A 21 12.820 -5.348 2.907 1.00 3.09 C ATOM 328 CD LYS A 21 14.039 -4.725 2.222 1.00 3.82 C ATOM 329 CE LYS A 21 15.236 -4.762 3.174 1.00 4.57 C ATOM 330 NZ LYS A 21 15.909 -6.088 3.075 1.00 5.28 N ATOM 0 H LYS A 21 11.665 -8.929 3.385 1.00 1.57 H new ATOM 0 HA LYS A 21 10.555 -6.251 2.769 1.00 1.72 H new ATOM 0 HB2 LYS A 21 13.165 -7.480 2.999 1.00 2.51 H new ATOM 0 HB3 LYS A 21 12.997 -6.857 1.370 1.00 2.51 H new ATOM 0 HG2 LYS A 21 11.933 -4.744 2.714 1.00 3.09 H new ATOM 0 HG3 LYS A 21 12.966 -5.364 3.987 1.00 3.09 H new ATOM 0 HD2 LYS A 21 14.272 -5.269 1.307 1.00 3.82 H new ATOM 0 HD3 LYS A 21 13.821 -3.696 1.935 1.00 3.82 H new ATOM 0 HE2 LYS A 21 15.938 -3.966 2.924 1.00 4.57 H new ATOM 0 HE3 LYS A 21 14.906 -4.585 4.198 1.00 4.57 H new ATOM 0 HZ1 LYS A 21 16.723 -6.113 3.722 1.00 5.28 H new ATOM 0 HZ2 LYS A 21 15.237 -6.838 3.334 1.00 5.28 H new ATOM 0 HZ3 LYS A 21 16.237 -6.239 2.100 1.00 5.28 H new ATOM 344 N ASN A 22 10.363 -6.489 0.186 1.00 1.38 N ATOM 345 CA ASN A 22 9.906 -6.779 -1.203 1.00 1.66 C ATOM 346 C ASN A 22 10.376 -5.665 -2.141 1.00 1.45 C ATOM 347 O ASN A 22 10.687 -4.570 -1.715 1.00 1.77 O ATOM 348 CB ASN A 22 8.377 -6.858 -1.231 1.00 2.59 C ATOM 349 CG ASN A 22 7.948 -8.229 -1.756 1.00 3.25 C ATOM 350 OD1 ASN A 22 8.597 -9.222 -1.496 1.00 3.58 O ATOM 351 ND2 ASN A 22 6.872 -8.327 -2.489 1.00 4.00 N ATOM 0 H ASN A 22 10.423 -5.500 0.426 1.00 1.38 H new ATOM 0 HA ASN A 22 10.326 -7.730 -1.531 1.00 1.66 H new ATOM 0 HB2 ASN A 22 7.975 -6.698 -0.230 1.00 2.59 H new ATOM 0 HB3 ASN A 22 7.973 -6.070 -1.867 1.00 2.59 H new ATOM 0 HD21 ASN A 22 6.577 -9.237 -2.843 1.00 4.00 H new ATOM 0 HD22 ASN A 22 6.326 -7.493 -2.708 1.00 4.00 H new ATOM 358 N GLU A 23 10.431 -5.937 -3.417 1.00 1.88 N ATOM 359 CA GLU A 23 10.880 -4.895 -4.383 1.00 2.27 C ATOM 360 C GLU A 23 9.658 -4.261 -5.052 1.00 1.82 C ATOM 361 O GLU A 23 9.726 -3.173 -5.589 1.00 1.74 O ATOM 362 CB GLU A 23 11.770 -5.539 -5.450 1.00 3.25 C ATOM 363 CG GLU A 23 12.515 -4.450 -6.225 1.00 3.97 C ATOM 364 CD GLU A 23 13.577 -5.094 -7.119 1.00 4.62 C ATOM 365 OE1 GLU A 23 13.230 -5.998 -7.860 1.00 5.09 O ATOM 366 OE2 GLU A 23 14.720 -4.672 -7.046 1.00 5.00 O ATOM 0 H GLU A 23 10.184 -6.836 -3.832 1.00 1.88 H new ATOM 0 HA GLU A 23 11.445 -4.127 -3.854 1.00 2.27 H new ATOM 0 HB2 GLU A 23 12.483 -6.218 -4.982 1.00 3.25 H new ATOM 0 HB3 GLU A 23 11.164 -6.134 -6.132 1.00 3.25 H new ATOM 0 HG2 GLU A 23 11.814 -3.876 -6.831 1.00 3.97 H new ATOM 0 HG3 GLU A 23 12.983 -3.751 -5.532 1.00 3.97 H new ATOM 373 N HIS A 24 8.539 -4.936 -5.027 1.00 1.81 N ATOM 374 CA HIS A 24 7.314 -4.373 -5.665 1.00 1.68 C ATOM 375 C HIS A 24 6.677 -3.337 -4.735 1.00 1.40 C ATOM 376 O HIS A 24 6.420 -2.216 -5.125 1.00 1.41 O ATOM 377 CB HIS A 24 6.313 -5.502 -5.933 1.00 2.06 C ATOM 378 CG HIS A 24 5.935 -5.502 -7.390 1.00 2.32 C ATOM 379 ND1 HIS A 24 6.440 -6.433 -8.286 1.00 2.66 N ATOM 380 CD2 HIS A 24 5.103 -4.691 -8.121 1.00 3.01 C ATOM 381 CE1 HIS A 24 5.911 -6.160 -9.494 1.00 3.20 C ATOM 382 NE2 HIS A 24 5.090 -5.108 -9.449 1.00 3.42 N ATOM 0 H HIS A 24 8.421 -5.851 -4.593 1.00 1.81 H new ATOM 0 HA HIS A 24 7.585 -3.894 -6.606 1.00 1.68 H new ATOM 0 HB2 HIS A 24 6.750 -6.462 -5.660 1.00 2.06 H new ATOM 0 HB3 HIS A 24 5.425 -5.369 -5.316 1.00 2.06 H new ATOM 0 HD2 HIS A 24 4.543 -3.856 -7.726 1.00 3.01 H new ATOM 0 HE1 HIS A 24 6.125 -6.723 -10.390 1.00 3.20 H new ATOM 0 HE2 HIS A 24 4.566 -4.698 -10.222 1.00 3.42 H new ATOM 390 N CYS A 25 6.418 -3.701 -3.508 1.00 1.30 N ATOM 391 CA CYS A 25 5.796 -2.733 -2.559 1.00 1.19 C ATOM 392 C CYS A 25 6.801 -1.628 -2.225 1.00 0.96 C ATOM 393 O CYS A 25 6.460 -0.464 -2.160 1.00 0.93 O ATOM 394 CB CYS A 25 5.391 -3.462 -1.275 1.00 1.37 C ATOM 395 SG CYS A 25 3.963 -2.632 -0.531 1.00 1.48 S ATOM 0 H CYS A 25 6.610 -4.625 -3.122 1.00 1.30 H new ATOM 0 HA CYS A 25 4.911 -2.292 -3.019 1.00 1.19 H new ATOM 0 HB2 CYS A 25 5.146 -4.501 -1.496 1.00 1.37 H new ATOM 0 HB3 CYS A 25 6.225 -3.473 -0.573 1.00 1.37 H new ATOM 400 N ASN A 26 8.040 -1.983 -2.013 1.00 1.01 N ATOM 401 CA ASN A 26 9.065 -0.952 -1.683 1.00 1.02 C ATOM 402 C ASN A 26 9.210 0.020 -2.856 1.00 0.94 C ATOM 403 O ASN A 26 9.683 1.128 -2.701 1.00 0.97 O ATOM 404 CB ASN A 26 10.409 -1.635 -1.419 1.00 1.32 C ATOM 405 CG ASN A 26 11.217 -0.806 -0.419 1.00 1.68 C ATOM 406 OD1 ASN A 26 11.282 -1.136 0.749 1.00 2.19 O ATOM 407 ND2 ASN A 26 11.841 0.264 -0.830 1.00 2.34 N ATOM 0 H ASN A 26 8.386 -2.942 -2.054 1.00 1.01 H new ATOM 0 HA ASN A 26 8.754 -0.404 -0.794 1.00 1.02 H new ATOM 0 HB2 ASN A 26 10.247 -2.639 -1.028 1.00 1.32 H new ATOM 0 HB3 ASN A 26 10.964 -1.741 -2.351 1.00 1.32 H new ATOM 0 HD21 ASN A 26 12.383 0.823 -0.171 1.00 2.34 H new ATOM 0 HD22 ASN A 26 11.787 0.541 -1.810 1.00 2.34 H new ATOM 414 N THR A 27 8.808 -0.385 -4.031 1.00 1.07 N ATOM 415 CA THR A 27 8.927 0.517 -5.212 1.00 1.17 C ATOM 416 C THR A 27 7.675 1.392 -5.320 1.00 1.04 C ATOM 417 O THR A 27 7.741 2.600 -5.208 1.00 1.14 O ATOM 418 CB THR A 27 9.073 -0.325 -6.483 1.00 1.46 C ATOM 419 OG1 THR A 27 10.297 -1.046 -6.433 1.00 1.87 O ATOM 420 CG2 THR A 27 9.068 0.591 -7.708 1.00 1.88 C ATOM 0 H THR A 27 8.403 -1.301 -4.224 1.00 1.07 H new ATOM 0 HA THR A 27 9.803 1.154 -5.094 1.00 1.17 H new ATOM 0 HB THR A 27 8.241 -1.025 -6.553 1.00 1.46 H new ATOM 0 HG1 THR A 27 10.109 -2.007 -6.401 1.00 1.87 H new ATOM 0 HG21 THR A 27 9.172 -0.009 -8.612 1.00 1.88 H new ATOM 0 HG22 THR A 27 8.129 1.143 -7.745 1.00 1.88 H new ATOM 0 HG23 THR A 27 9.899 1.293 -7.641 1.00 1.88 H new ATOM 428 N GLU A 28 6.536 0.794 -5.538 1.00 1.00 N ATOM 429 CA GLU A 28 5.283 1.595 -5.655 1.00 1.09 C ATOM 430 C GLU A 28 5.222 2.617 -4.518 1.00 0.98 C ATOM 431 O GLU A 28 4.869 3.762 -4.719 1.00 1.23 O ATOM 432 CB GLU A 28 4.071 0.665 -5.570 1.00 1.25 C ATOM 433 CG GLU A 28 3.121 0.959 -6.734 1.00 1.60 C ATOM 434 CD GLU A 28 2.209 -0.247 -6.966 1.00 2.14 C ATOM 435 OE1 GLU A 28 2.423 -1.260 -6.322 1.00 2.77 O ATOM 436 OE2 GLU A 28 1.311 -0.136 -7.785 1.00 2.67 O ATOM 0 H GLU A 28 6.418 -0.214 -5.640 1.00 1.00 H new ATOM 0 HA GLU A 28 5.274 2.116 -6.613 1.00 1.09 H new ATOM 0 HB2 GLU A 28 4.394 -0.375 -5.604 1.00 1.25 H new ATOM 0 HB3 GLU A 28 3.555 0.808 -4.620 1.00 1.25 H new ATOM 0 HG2 GLU A 28 2.523 1.844 -6.515 1.00 1.60 H new ATOM 0 HG3 GLU A 28 3.692 1.176 -7.637 1.00 1.60 H new ATOM 443 N CYS A 29 5.561 2.213 -3.324 1.00 0.76 N ATOM 444 CA CYS A 29 5.520 3.164 -2.177 1.00 0.75 C ATOM 445 C CYS A 29 6.571 4.257 -2.385 1.00 0.77 C ATOM 446 O CYS A 29 6.316 5.426 -2.170 1.00 0.94 O ATOM 447 CB CYS A 29 5.815 2.411 -0.877 1.00 0.75 C ATOM 448 SG CYS A 29 4.935 3.204 0.492 1.00 1.08 S ATOM 0 H CYS A 29 5.864 1.267 -3.093 1.00 0.76 H new ATOM 0 HA CYS A 29 4.531 3.617 -2.116 1.00 0.75 H new ATOM 0 HB2 CYS A 29 5.505 1.370 -0.969 1.00 0.75 H new ATOM 0 HB3 CYS A 29 6.887 2.408 -0.681 1.00 0.75 H new ATOM 453 N LYS A 30 7.752 3.888 -2.802 1.00 0.77 N ATOM 454 CA LYS A 30 8.817 4.906 -3.023 1.00 0.89 C ATOM 455 C LYS A 30 8.459 5.765 -4.238 1.00 0.90 C ATOM 456 O LYS A 30 9.065 6.788 -4.486 1.00 1.04 O ATOM 457 CB LYS A 30 10.153 4.202 -3.272 1.00 1.08 C ATOM 458 CG LYS A 30 11.155 4.611 -2.191 1.00 1.45 C ATOM 459 CD LYS A 30 12.580 4.430 -2.719 1.00 1.88 C ATOM 460 CE LYS A 30 13.236 5.800 -2.901 1.00 2.25 C ATOM 461 NZ LYS A 30 14.707 5.679 -2.686 1.00 3.10 N ATOM 0 H LYS A 30 8.025 2.925 -2.999 1.00 0.77 H new ATOM 0 HA LYS A 30 8.900 5.541 -2.141 1.00 0.89 H new ATOM 0 HB2 LYS A 30 10.014 3.121 -3.263 1.00 1.08 H new ATOM 0 HB3 LYS A 30 10.537 4.466 -4.257 1.00 1.08 H new ATOM 0 HG2 LYS A 30 10.992 5.650 -1.904 1.00 1.45 H new ATOM 0 HG3 LYS A 30 11.008 4.006 -1.296 1.00 1.45 H new ATOM 0 HD2 LYS A 30 13.163 3.826 -2.024 1.00 1.88 H new ATOM 0 HD3 LYS A 30 12.562 3.895 -3.668 1.00 1.88 H new ATOM 0 HE2 LYS A 30 13.034 6.182 -3.902 1.00 2.25 H new ATOM 0 HE3 LYS A 30 12.812 6.515 -2.196 1.00 2.25 H new ATOM 0 HZ1 LYS A 30 15.154 6.610 -2.810 1.00 3.10 H new ATOM 0 HZ2 LYS A 30 14.890 5.332 -1.723 1.00 3.10 H new ATOM 0 HZ3 LYS A 30 15.105 5.010 -3.376 1.00 3.10 H new ATOM 475 N ALA A 31 7.479 5.358 -4.997 1.00 0.91 N ATOM 476 CA ALA A 31 7.085 6.152 -6.194 1.00 1.01 C ATOM 477 C ALA A 31 6.883 7.614 -5.790 1.00 1.05 C ATOM 478 O ALA A 31 6.580 7.918 -4.653 1.00 0.99 O ATOM 479 CB ALA A 31 5.781 5.597 -6.769 1.00 1.09 C ATOM 0 H ALA A 31 6.934 4.510 -4.840 1.00 0.91 H new ATOM 0 HA ALA A 31 7.870 6.087 -6.948 1.00 1.01 H new ATOM 0 HB1 ALA A 31 5.493 6.178 -7.645 1.00 1.09 H new ATOM 0 HB2 ALA A 31 5.924 4.555 -7.056 1.00 1.09 H new ATOM 0 HB3 ALA A 31 4.995 5.661 -6.016 1.00 1.09 H new ATOM 485 N LYS A 32 7.049 8.523 -6.712 1.00 1.28 N ATOM 486 CA LYS A 32 6.867 9.964 -6.380 1.00 1.47 C ATOM 487 C LYS A 32 5.374 10.277 -6.250 1.00 1.49 C ATOM 488 O LYS A 32 4.987 11.395 -5.974 1.00 1.70 O ATOM 489 CB LYS A 32 7.472 10.824 -7.493 1.00 1.81 C ATOM 490 CG LYS A 32 6.799 10.483 -8.824 1.00 2.02 C ATOM 491 CD LYS A 32 7.064 11.603 -9.832 1.00 2.53 C ATOM 492 CE LYS A 32 6.366 11.277 -11.154 1.00 3.30 C ATOM 493 NZ LYS A 32 7.089 11.942 -12.275 1.00 3.88 N ATOM 0 H LYS A 32 7.303 8.330 -7.681 1.00 1.28 H new ATOM 0 HA LYS A 32 7.367 10.183 -5.436 1.00 1.47 H new ATOM 0 HB2 LYS A 32 7.336 11.881 -7.265 1.00 1.81 H new ATOM 0 HB3 LYS A 32 8.546 10.648 -7.560 1.00 1.81 H new ATOM 0 HG2 LYS A 32 7.183 9.537 -9.206 1.00 2.02 H new ATOM 0 HG3 LYS A 32 5.726 10.356 -8.679 1.00 2.02 H new ATOM 0 HD2 LYS A 32 6.699 12.553 -9.441 1.00 2.53 H new ATOM 0 HD3 LYS A 32 8.136 11.715 -9.993 1.00 2.53 H new ATOM 0 HE2 LYS A 32 6.345 10.198 -11.310 1.00 3.30 H new ATOM 0 HE3 LYS A 32 5.330 11.615 -11.124 1.00 3.30 H new ATOM 0 HZ1 LYS A 32 6.615 11.721 -13.174 1.00 3.88 H new ATOM 0 HZ2 LYS A 32 7.087 12.971 -12.127 1.00 3.88 H new ATOM 0 HZ3 LYS A 32 8.070 11.599 -12.308 1.00 3.88 H new ATOM 507 N ASN A 33 4.531 9.299 -6.447 1.00 1.39 N ATOM 508 CA ASN A 33 3.066 9.545 -6.336 1.00 1.55 C ATOM 509 C ASN A 33 2.625 9.363 -4.881 1.00 1.39 C ATOM 510 O ASN A 33 1.503 9.657 -4.523 1.00 1.61 O ATOM 511 CB ASN A 33 2.314 8.551 -7.224 1.00 1.69 C ATOM 512 CG ASN A 33 2.709 7.124 -6.840 1.00 1.56 C ATOM 513 OD1 ASN A 33 3.139 6.878 -5.731 1.00 1.67 O ATOM 514 ND2 ASN A 33 2.579 6.166 -7.717 1.00 2.08 N ATOM 0 H ASN A 33 4.794 8.341 -6.680 1.00 1.39 H new ATOM 0 HA ASN A 33 2.844 10.562 -6.658 1.00 1.55 H new ATOM 0 HB2 ASN A 33 1.238 8.685 -7.109 1.00 1.69 H new ATOM 0 HB3 ASN A 33 2.548 8.735 -8.273 1.00 1.69 H new ATOM 0 HD21 ASN A 33 2.839 5.211 -7.471 1.00 2.08 H new ATOM 0 HD22 ASN A 33 2.218 6.373 -8.648 1.00 2.08 H new ATOM 521 N GLN A 34 3.499 8.879 -4.041 1.00 1.15 N ATOM 522 CA GLN A 34 3.125 8.679 -2.613 1.00 1.08 C ATOM 523 C GLN A 34 4.077 9.476 -1.719 1.00 1.07 C ATOM 524 O GLN A 34 3.664 10.341 -0.972 1.00 1.22 O ATOM 525 CB GLN A 34 3.221 7.193 -2.263 1.00 0.99 C ATOM 526 CG GLN A 34 1.817 6.587 -2.219 1.00 1.23 C ATOM 527 CD GLN A 34 1.820 5.237 -2.938 1.00 1.42 C ATOM 528 OE1 GLN A 34 1.193 4.225 -2.403 1.00 2.13 O flip ATOM 529 NE2 GLN A 34 2.398 5.101 -3.998 1.00 1.97 N flip ATOM 0 H GLN A 34 4.454 8.614 -4.282 1.00 1.15 H new ATOM 0 HA GLN A 34 2.103 9.024 -2.454 1.00 1.08 H new ATOM 0 HB2 GLN A 34 3.830 6.673 -3.002 1.00 0.99 H new ATOM 0 HB3 GLN A 34 3.713 7.067 -1.299 1.00 0.99 H new ATOM 0 HG2 GLN A 34 1.497 6.459 -1.185 1.00 1.23 H new ATOM 0 HG3 GLN A 34 1.104 7.261 -2.693 1.00 1.23 H new ATOM 0 HE21 GLN A 34 2.888 5.891 -4.417 1.00 1.97 H new ATOM 0 HE22 GLN A 34 2.393 4.196 -4.469 1.00 1.97 H new ATOM 538 N GLY A 35 5.348 9.192 -1.788 1.00 1.00 N ATOM 539 CA GLY A 35 6.324 9.934 -0.941 1.00 1.12 C ATOM 540 C GLY A 35 6.783 9.043 0.216 1.00 0.95 C ATOM 541 O GLY A 35 7.633 9.417 1.000 1.00 1.24 O ATOM 0 H GLY A 35 5.753 8.479 -2.394 1.00 1.00 H new ATOM 0 HA2 GLY A 35 7.182 10.240 -1.540 1.00 1.12 H new ATOM 0 HA3 GLY A 35 5.866 10.844 -0.553 1.00 1.12 H new ATOM 545 N GLY A 36 6.228 7.866 0.330 1.00 0.96 N ATOM 546 CA GLY A 36 6.635 6.955 1.438 1.00 0.87 C ATOM 547 C GLY A 36 8.079 6.501 1.220 1.00 0.96 C ATOM 548 O GLY A 36 8.533 6.359 0.102 1.00 1.38 O ATOM 0 H GLY A 36 5.512 7.497 -0.295 1.00 0.96 H new ATOM 0 HA2 GLY A 36 6.544 7.467 2.396 1.00 0.87 H new ATOM 0 HA3 GLY A 36 5.972 6.090 1.474 1.00 0.87 H new ATOM 552 N SER A 37 8.806 6.272 2.281 1.00 1.00 N ATOM 553 CA SER A 37 10.221 5.829 2.132 1.00 1.29 C ATOM 554 C SER A 37 10.340 4.355 2.527 1.00 1.23 C ATOM 555 O SER A 37 10.928 3.559 1.822 1.00 1.65 O ATOM 556 CB SER A 37 11.118 6.674 3.036 1.00 1.63 C ATOM 557 OG SER A 37 10.868 6.336 4.395 1.00 1.75 O ATOM 0 H SER A 37 8.481 6.373 3.243 1.00 1.00 H new ATOM 0 HA SER A 37 10.532 5.952 1.095 1.00 1.29 H new ATOM 0 HB2 SER A 37 12.166 6.500 2.793 1.00 1.63 H new ATOM 0 HB3 SER A 37 10.924 7.734 2.871 1.00 1.63 H new ATOM 0 HG SER A 37 11.443 6.875 4.977 1.00 1.75 H new ATOM 563 N TYR A 38 9.785 3.985 3.649 1.00 0.97 N ATOM 564 CA TYR A 38 9.866 2.563 4.086 1.00 1.07 C ATOM 565 C TYR A 38 8.563 1.847 3.726 1.00 0.82 C ATOM 566 O TYR A 38 7.572 2.469 3.398 1.00 0.86 O ATOM 567 CB TYR A 38 10.078 2.507 5.601 1.00 1.45 C ATOM 568 CG TYR A 38 11.527 2.792 5.918 1.00 1.75 C ATOM 569 CD1 TYR A 38 12.536 2.007 5.346 1.00 2.47 C ATOM 570 CD2 TYR A 38 11.861 3.842 6.783 1.00 2.33 C ATOM 571 CE1 TYR A 38 13.880 2.272 5.640 1.00 3.14 C ATOM 572 CE2 TYR A 38 13.205 4.106 7.076 1.00 3.08 C ATOM 573 CZ TYR A 38 14.214 3.321 6.504 1.00 3.30 C ATOM 574 OH TYR A 38 15.538 3.581 6.793 1.00 4.20 O ATOM 0 H TYR A 38 9.279 4.606 4.281 1.00 0.97 H new ATOM 0 HA TYR A 38 10.701 2.074 3.585 1.00 1.07 H new ATOM 0 HB2 TYR A 38 9.436 3.236 6.096 1.00 1.45 H new ATOM 0 HB3 TYR A 38 9.798 1.525 5.982 1.00 1.45 H new ATOM 0 HD1 TYR A 38 12.278 1.198 4.679 1.00 2.47 H new ATOM 0 HD2 TYR A 38 11.083 4.448 7.224 1.00 2.33 H new ATOM 0 HE1 TYR A 38 14.658 1.667 5.200 1.00 3.14 H new ATOM 0 HE2 TYR A 38 13.463 4.915 7.743 1.00 3.08 H new ATOM 0 HH TYR A 38 15.595 4.342 7.407 1.00 4.20 H new ATOM 584 N GLY A 39 8.554 0.543 3.784 1.00 0.85 N ATOM 585 CA GLY A 39 7.312 -0.208 3.443 1.00 0.85 C ATOM 586 C GLY A 39 7.633 -1.697 3.298 1.00 0.76 C ATOM 587 O GLY A 39 8.707 -2.072 2.869 1.00 0.97 O ATOM 0 H GLY A 39 9.351 -0.034 4.052 1.00 0.85 H new ATOM 0 HA2 GLY A 39 6.562 -0.062 4.220 1.00 0.85 H new ATOM 0 HA3 GLY A 39 6.888 0.174 2.515 1.00 0.85 H new ATOM 591 N TYR A 40 6.708 -2.547 3.652 1.00 0.66 N ATOM 592 CA TYR A 40 6.953 -4.012 3.535 1.00 0.66 C ATOM 593 C TYR A 40 5.618 -4.751 3.587 1.00 0.61 C ATOM 594 O TYR A 40 4.566 -4.163 3.433 1.00 0.68 O ATOM 595 CB TYR A 40 7.835 -4.479 4.696 1.00 0.79 C ATOM 596 CG TYR A 40 7.270 -3.964 5.999 1.00 0.87 C ATOM 597 CD1 TYR A 40 6.195 -4.626 6.606 1.00 1.52 C ATOM 598 CD2 TYR A 40 7.820 -2.827 6.600 1.00 1.53 C ATOM 599 CE1 TYR A 40 5.671 -4.150 7.814 1.00 1.71 C ATOM 600 CE2 TYR A 40 7.297 -2.350 7.808 1.00 1.69 C ATOM 601 CZ TYR A 40 6.222 -3.012 8.415 1.00 1.38 C ATOM 602 OH TYR A 40 5.706 -2.542 9.606 1.00 1.70 O ATOM 0 H TYR A 40 5.791 -2.289 4.018 1.00 0.66 H new ATOM 0 HA TYR A 40 7.455 -4.223 2.591 1.00 0.66 H new ATOM 0 HB2 TYR A 40 7.884 -5.568 4.714 1.00 0.79 H new ATOM 0 HB3 TYR A 40 8.854 -4.116 4.561 1.00 0.79 H new ATOM 0 HD1 TYR A 40 5.770 -5.504 6.142 1.00 1.52 H new ATOM 0 HD2 TYR A 40 8.649 -2.317 6.132 1.00 1.53 H new ATOM 0 HE1 TYR A 40 4.842 -4.660 8.282 1.00 1.71 H new ATOM 0 HE2 TYR A 40 7.722 -1.472 8.272 1.00 1.69 H new ATOM 0 HH TYR A 40 6.204 -1.746 9.887 1.00 1.70 H new ATOM 612 N CYS A 41 5.650 -6.034 3.808 1.00 0.64 N ATOM 613 CA CYS A 41 4.377 -6.803 3.874 1.00 0.67 C ATOM 614 C CYS A 41 4.095 -7.197 5.326 1.00 0.75 C ATOM 615 O CYS A 41 4.952 -7.709 6.019 1.00 0.85 O ATOM 616 CB CYS A 41 4.484 -8.063 3.012 1.00 0.72 C ATOM 617 SG CYS A 41 2.820 -8.671 2.632 1.00 1.22 S ATOM 0 H CYS A 41 6.499 -6.582 3.945 1.00 0.64 H new ATOM 0 HA CYS A 41 3.563 -6.183 3.499 1.00 0.67 H new ATOM 0 HB2 CYS A 41 5.022 -7.842 2.090 1.00 0.72 H new ATOM 0 HB3 CYS A 41 5.053 -8.830 3.538 1.00 0.72 H new ATOM 622 N TYR A 42 2.900 -6.958 5.794 1.00 0.80 N ATOM 623 CA TYR A 42 2.565 -7.313 7.201 1.00 0.94 C ATOM 624 C TYR A 42 1.634 -8.526 7.229 1.00 1.09 C ATOM 625 O TYR A 42 0.431 -8.390 7.328 1.00 1.75 O ATOM 626 CB TYR A 42 1.881 -6.137 7.870 1.00 1.02 C ATOM 627 CG TYR A 42 2.223 -6.125 9.340 1.00 1.23 C ATOM 628 CD1 TYR A 42 3.557 -6.223 9.750 1.00 1.70 C ATOM 629 CD2 TYR A 42 1.203 -6.019 10.294 1.00 1.88 C ATOM 630 CE1 TYR A 42 3.873 -6.215 11.114 1.00 1.96 C ATOM 631 CE2 TYR A 42 1.519 -6.011 11.658 1.00 2.19 C ATOM 632 CZ TYR A 42 2.853 -6.109 12.068 1.00 1.93 C ATOM 633 OH TYR A 42 3.164 -6.102 13.413 1.00 2.33 O ATOM 0 H TYR A 42 2.141 -6.532 5.262 1.00 0.80 H new ATOM 0 HA TYR A 42 3.484 -7.556 7.735 1.00 0.94 H new ATOM 0 HB2 TYR A 42 2.199 -5.204 7.404 1.00 1.02 H new ATOM 0 HB3 TYR A 42 0.801 -6.207 7.738 1.00 1.02 H new ATOM 0 HD1 TYR A 42 4.343 -6.305 9.014 1.00 1.70 H new ATOM 0 HD2 TYR A 42 0.173 -5.943 9.978 1.00 1.88 H new ATOM 0 HE1 TYR A 42 4.903 -6.291 11.430 1.00 1.96 H new ATOM 0 HE2 TYR A 42 0.733 -5.929 12.394 1.00 2.19 H new ATOM 0 HH TYR A 42 2.341 -6.021 13.939 1.00 2.33 H new ATOM 643 N ALA A 43 2.193 -9.711 7.140 1.00 1.05 N ATOM 644 CA ALA A 43 1.372 -10.959 7.159 1.00 1.16 C ATOM 645 C ALA A 43 0.879 -11.255 5.758 1.00 1.05 C ATOM 646 O ALA A 43 1.136 -12.301 5.197 1.00 1.10 O ATOM 647 CB ALA A 43 0.177 -10.788 8.101 1.00 1.32 C ATOM 0 H ALA A 43 3.198 -9.865 7.054 1.00 1.05 H new ATOM 0 HA ALA A 43 1.985 -11.787 7.514 1.00 1.16 H new ATOM 0 HB1 ALA A 43 -0.415 -11.703 8.108 1.00 1.32 H new ATOM 0 HB2 ALA A 43 0.535 -10.580 9.109 1.00 1.32 H new ATOM 0 HB3 ALA A 43 -0.441 -9.959 7.758 1.00 1.32 H new ATOM 653 N PHE A 44 0.182 -10.337 5.198 1.00 0.96 N ATOM 654 CA PHE A 44 -0.353 -10.521 3.818 1.00 0.92 C ATOM 655 C PHE A 44 -0.826 -9.171 3.255 1.00 0.85 C ATOM 656 O PHE A 44 -1.588 -9.120 2.310 1.00 0.99 O ATOM 657 CB PHE A 44 -1.537 -11.493 3.857 1.00 1.07 C ATOM 658 CG PHE A 44 -1.028 -12.909 3.989 1.00 1.19 C ATOM 659 CD1 PHE A 44 -0.148 -13.430 3.034 1.00 1.70 C ATOM 660 CD2 PHE A 44 -1.435 -13.700 5.071 1.00 1.62 C ATOM 661 CE1 PHE A 44 0.325 -14.741 3.158 1.00 1.80 C ATOM 662 CE2 PHE A 44 -0.962 -15.012 5.195 1.00 1.74 C ATOM 663 CZ PHE A 44 -0.082 -15.532 4.239 1.00 1.47 C ATOM 0 H PHE A 44 -0.053 -9.445 5.633 1.00 0.96 H new ATOM 0 HA PHE A 44 0.435 -10.922 3.180 1.00 0.92 H new ATOM 0 HB2 PHE A 44 -2.191 -11.252 4.695 1.00 1.07 H new ATOM 0 HB3 PHE A 44 -2.132 -11.393 2.949 1.00 1.07 H new ATOM 0 HD1 PHE A 44 0.166 -12.820 2.200 1.00 1.70 H new ATOM 0 HD2 PHE A 44 -2.113 -13.298 5.809 1.00 1.62 H new ATOM 0 HE1 PHE A 44 1.004 -15.143 2.420 1.00 1.80 H new ATOM 0 HE2 PHE A 44 -1.276 -15.623 6.028 1.00 1.74 H new ATOM 0 HZ PHE A 44 0.283 -16.544 4.335 1.00 1.47 H new ATOM 673 N ALA A 45 -0.382 -8.075 3.822 1.00 0.75 N ATOM 674 CA ALA A 45 -0.815 -6.744 3.307 1.00 0.75 C ATOM 675 C ALA A 45 0.419 -5.890 3.013 1.00 0.66 C ATOM 676 O ALA A 45 1.534 -6.321 3.199 1.00 0.83 O ATOM 677 CB ALA A 45 -1.681 -6.046 4.358 1.00 0.87 C ATOM 0 H ALA A 45 0.258 -8.047 4.615 1.00 0.75 H new ATOM 0 HA ALA A 45 -1.393 -6.877 2.393 1.00 0.75 H new ATOM 0 HB1 ALA A 45 -1.997 -5.073 3.981 1.00 0.87 H new ATOM 0 HB2 ALA A 45 -2.559 -6.656 4.569 1.00 0.87 H new ATOM 0 HB3 ALA A 45 -1.104 -5.911 5.273 1.00 0.87 H new ATOM 683 N CYS A 46 0.230 -4.681 2.557 1.00 0.74 N ATOM 684 CA CYS A 46 1.404 -3.809 2.256 1.00 0.68 C ATOM 685 C CYS A 46 1.392 -2.594 3.190 1.00 0.68 C ATOM 686 O CYS A 46 0.648 -1.655 2.992 1.00 0.99 O ATOM 687 CB CYS A 46 1.333 -3.335 0.801 1.00 0.85 C ATOM 688 SG CYS A 46 2.653 -4.125 -0.157 1.00 1.37 S ATOM 0 H CYS A 46 -0.682 -4.260 2.380 1.00 0.74 H new ATOM 0 HA CYS A 46 2.323 -4.375 2.408 1.00 0.68 H new ATOM 0 HB2 CYS A 46 0.361 -3.582 0.374 1.00 0.85 H new ATOM 0 HB3 CYS A 46 1.435 -2.251 0.755 1.00 0.85 H new ATOM 693 N TRP A 47 2.213 -2.606 4.206 1.00 0.70 N ATOM 694 CA TRP A 47 2.249 -1.453 5.151 1.00 0.81 C ATOM 695 C TRP A 47 3.225 -0.396 4.627 1.00 0.71 C ATOM 696 O TRP A 47 4.272 -0.715 4.098 1.00 0.75 O ATOM 697 CB TRP A 47 2.711 -1.937 6.528 1.00 0.98 C ATOM 698 CG TRP A 47 2.552 -0.835 7.525 1.00 0.88 C ATOM 699 CD1 TRP A 47 3.415 0.194 7.690 1.00 1.19 C ATOM 700 CD2 TRP A 47 1.483 -0.632 8.495 1.00 1.02 C ATOM 701 NE1 TRP A 47 2.944 1.015 8.699 1.00 1.27 N ATOM 702 CE2 TRP A 47 1.756 0.547 9.226 1.00 1.17 C ATOM 703 CE3 TRP A 47 0.314 -1.352 8.808 1.00 1.46 C ATOM 704 CZ2 TRP A 47 0.902 0.999 10.230 1.00 1.55 C ATOM 705 CZ3 TRP A 47 -0.550 -0.898 9.821 1.00 1.93 C ATOM 706 CH2 TRP A 47 -0.255 0.276 10.530 1.00 1.91 C ATOM 0 H TRP A 47 2.860 -3.364 4.422 1.00 0.70 H new ATOM 0 HA TRP A 47 1.253 -1.019 5.234 1.00 0.81 H new ATOM 0 HB2 TRP A 47 2.128 -2.805 6.834 1.00 0.98 H new ATOM 0 HB3 TRP A 47 3.753 -2.253 6.483 1.00 0.98 H new ATOM 0 HD1 TRP A 47 4.323 0.349 7.126 1.00 1.19 H new ATOM 0 HE1 TRP A 47 3.416 1.862 9.015 1.00 1.27 H new ATOM 0 HE3 TRP A 47 0.080 -2.257 8.268 1.00 1.46 H new ATOM 0 HZ2 TRP A 47 1.133 1.903 10.773 1.00 1.55 H new ATOM 0 HZ3 TRP A 47 -1.445 -1.456 10.054 1.00 1.93 H new ATOM 0 HH2 TRP A 47 -0.922 0.620 11.307 1.00 1.91 H new ATOM 717 N CYS A 48 2.893 0.860 4.766 1.00 0.71 N ATOM 718 CA CYS A 48 3.807 1.929 4.272 1.00 0.71 C ATOM 719 C CYS A 48 3.849 3.076 5.285 1.00 0.79 C ATOM 720 O CYS A 48 2.965 3.224 6.105 1.00 1.02 O ATOM 721 CB CYS A 48 3.299 2.453 2.927 1.00 0.85 C ATOM 722 SG CYS A 48 4.221 1.661 1.584 1.00 1.11 S ATOM 0 H CYS A 48 2.031 1.191 5.199 1.00 0.71 H new ATOM 0 HA CYS A 48 4.810 1.520 4.147 1.00 0.71 H new ATOM 0 HB2 CYS A 48 2.234 2.246 2.823 1.00 0.85 H new ATOM 0 HB3 CYS A 48 3.420 3.535 2.877 1.00 0.85 H new ATOM 727 N GLU A 49 4.871 3.886 5.236 1.00 0.81 N ATOM 728 CA GLU A 49 4.969 5.020 6.199 1.00 0.95 C ATOM 729 C GLU A 49 5.707 6.187 5.541 1.00 0.90 C ATOM 730 O GLU A 49 6.885 6.106 5.252 1.00 1.14 O ATOM 731 CB GLU A 49 5.737 4.566 7.442 1.00 1.19 C ATOM 732 CG GLU A 49 5.186 3.221 7.918 1.00 1.32 C ATOM 733 CD GLU A 49 6.030 2.708 9.086 1.00 1.95 C ATOM 734 OE1 GLU A 49 7.202 2.445 8.873 1.00 2.36 O ATOM 735 OE2 GLU A 49 5.489 2.585 10.172 1.00 2.67 O ATOM 0 H GLU A 49 5.642 3.812 4.572 1.00 0.81 H new ATOM 0 HA GLU A 49 3.968 5.341 6.486 1.00 0.95 H new ATOM 0 HB2 GLU A 49 6.799 4.476 7.214 1.00 1.19 H new ATOM 0 HB3 GLU A 49 5.643 5.310 8.233 1.00 1.19 H new ATOM 0 HG2 GLU A 49 4.147 3.331 8.227 1.00 1.32 H new ATOM 0 HG3 GLU A 49 5.201 2.500 7.101 1.00 1.32 H new ATOM 742 N GLY A 50 5.025 7.275 5.305 1.00 0.89 N ATOM 743 CA GLY A 50 5.691 8.446 4.668 1.00 0.94 C ATOM 744 C GLY A 50 4.820 8.974 3.528 1.00 0.96 C ATOM 745 O GLY A 50 5.296 9.236 2.441 1.00 1.57 O ATOM 0 H GLY A 50 4.037 7.403 5.525 1.00 0.89 H new ATOM 0 HA2 GLY A 50 5.855 9.230 5.407 1.00 0.94 H new ATOM 0 HA3 GLY A 50 6.671 8.157 4.287 1.00 0.94 H new ATOM 749 N LEU A 51 3.547 9.134 3.765 1.00 0.99 N ATOM 750 CA LEU A 51 2.651 9.646 2.692 1.00 1.01 C ATOM 751 C LEU A 51 1.592 10.577 3.308 1.00 1.05 C ATOM 752 O LEU A 51 1.039 10.275 4.347 1.00 1.17 O ATOM 753 CB LEU A 51 1.956 8.468 2.001 1.00 1.20 C ATOM 754 CG LEU A 51 1.051 7.747 3.002 1.00 1.10 C ATOM 755 CD1 LEU A 51 0.182 6.727 2.263 1.00 1.94 C ATOM 756 CD2 LEU A 51 1.913 7.023 4.039 1.00 1.87 C ATOM 0 H LEU A 51 3.090 8.932 4.654 1.00 0.99 H new ATOM 0 HA LEU A 51 3.240 10.200 1.961 1.00 1.01 H new ATOM 0 HB2 LEU A 51 1.368 8.825 1.155 1.00 1.20 H new ATOM 0 HB3 LEU A 51 2.699 7.777 1.604 1.00 1.20 H new ATOM 0 HG LEU A 51 0.412 8.475 3.502 1.00 1.10 H new ATOM 0 HD11 LEU A 51 -0.463 6.213 2.976 1.00 1.94 H new ATOM 0 HD12 LEU A 51 -0.432 7.240 1.523 1.00 1.94 H new ATOM 0 HD13 LEU A 51 0.821 6.000 1.762 1.00 1.94 H new ATOM 0 HD21 LEU A 51 1.269 6.509 4.753 1.00 1.87 H new ATOM 0 HD22 LEU A 51 2.552 6.296 3.537 1.00 1.87 H new ATOM 0 HD23 LEU A 51 2.533 7.748 4.567 1.00 1.87 H new ATOM 768 N PRO A 52 1.343 11.687 2.646 1.00 1.08 N ATOM 769 CA PRO A 52 0.356 12.666 3.118 1.00 1.27 C ATOM 770 C PRO A 52 -1.043 12.045 3.111 1.00 1.32 C ATOM 771 O PRO A 52 -1.205 10.856 2.925 1.00 1.27 O ATOM 772 CB PRO A 52 0.433 13.826 2.112 1.00 1.39 C ATOM 773 CG PRO A 52 1.477 13.431 1.025 1.00 1.29 C ATOM 774 CD PRO A 52 2.023 12.041 1.394 1.00 1.10 C ATOM 0 HA PRO A 52 0.555 12.997 4.137 1.00 1.27 H new ATOM 0 HB2 PRO A 52 -0.542 14.007 1.660 1.00 1.39 H new ATOM 0 HB3 PRO A 52 0.729 14.748 2.612 1.00 1.39 H new ATOM 0 HG2 PRO A 52 1.015 13.412 0.038 1.00 1.29 H new ATOM 0 HG3 PRO A 52 2.284 14.162 0.985 1.00 1.29 H new ATOM 0 HD2 PRO A 52 1.812 11.313 0.611 1.00 1.10 H new ATOM 0 HD3 PRO A 52 3.105 12.064 1.525 1.00 1.10 H new ATOM 782 N GLU A 53 -2.056 12.843 3.308 1.00 1.55 N ATOM 783 CA GLU A 53 -3.442 12.299 3.307 1.00 1.69 C ATOM 784 C GLU A 53 -4.013 12.380 1.890 1.00 1.68 C ATOM 785 O GLU A 53 -4.850 11.589 1.500 1.00 1.80 O ATOM 786 CB GLU A 53 -4.315 13.121 4.257 1.00 2.02 C ATOM 787 CG GLU A 53 -3.884 12.860 5.702 1.00 2.51 C ATOM 788 CD GLU A 53 -4.645 13.798 6.640 1.00 2.95 C ATOM 789 OE1 GLU A 53 -5.840 13.607 6.795 1.00 3.55 O ATOM 790 OE2 GLU A 53 -4.019 14.690 7.189 1.00 3.19 O ATOM 0 H GLU A 53 -1.983 13.848 3.469 1.00 1.55 H new ATOM 0 HA GLU A 53 -3.428 11.261 3.638 1.00 1.69 H new ATOM 0 HB2 GLU A 53 -4.224 14.182 4.025 1.00 2.02 H new ATOM 0 HB3 GLU A 53 -5.364 12.855 4.126 1.00 2.02 H new ATOM 0 HG2 GLU A 53 -4.082 11.822 5.970 1.00 2.51 H new ATOM 0 HG3 GLU A 53 -2.810 13.017 5.806 1.00 2.51 H new ATOM 797 N SER A 54 -3.565 13.331 1.116 1.00 1.66 N ATOM 798 CA SER A 54 -4.079 13.466 -0.277 1.00 1.74 C ATOM 799 C SER A 54 -3.976 12.117 -0.994 1.00 1.52 C ATOM 800 O SER A 54 -4.751 11.813 -1.878 1.00 1.61 O ATOM 801 CB SER A 54 -3.246 14.505 -1.027 1.00 1.97 C ATOM 802 OG SER A 54 -3.142 14.128 -2.394 1.00 2.51 O ATOM 0 H SER A 54 -2.865 14.021 1.388 1.00 1.66 H new ATOM 0 HA SER A 54 -5.121 13.784 -0.250 1.00 1.74 H new ATOM 0 HB2 SER A 54 -3.709 15.488 -0.943 1.00 1.97 H new ATOM 0 HB3 SER A 54 -2.254 14.582 -0.583 1.00 1.97 H new ATOM 0 HG SER A 54 -2.610 14.794 -2.877 1.00 2.51 H new ATOM 808 N THR A 55 -3.023 11.307 -0.621 1.00 1.42 N ATOM 809 CA THR A 55 -2.872 9.981 -1.284 1.00 1.32 C ATOM 810 C THR A 55 -3.994 9.041 -0.810 1.00 1.11 C ATOM 811 O THR A 55 -4.172 8.851 0.377 1.00 1.09 O ATOM 812 CB THR A 55 -1.515 9.378 -0.909 1.00 1.44 C ATOM 813 OG1 THR A 55 -0.476 10.216 -1.396 1.00 2.20 O ATOM 814 CG2 THR A 55 -1.384 7.986 -1.529 1.00 1.22 C ATOM 0 H THR A 55 -2.343 11.506 0.113 1.00 1.42 H new ATOM 0 HA THR A 55 -2.932 10.105 -2.365 1.00 1.32 H new ATOM 0 HB THR A 55 -1.439 9.298 0.175 1.00 1.44 H new ATOM 0 HG1 THR A 55 0.393 9.833 -1.155 1.00 2.20 H new ATOM 0 HG21 THR A 55 -0.418 7.558 -1.261 1.00 1.22 H new ATOM 0 HG22 THR A 55 -2.181 7.344 -1.154 1.00 1.22 H new ATOM 0 HG23 THR A 55 -1.459 8.062 -2.614 1.00 1.22 H new ATOM 822 N PRO A 56 -4.723 8.479 -1.752 1.00 1.23 N ATOM 823 CA PRO A 56 -5.825 7.561 -1.435 1.00 1.31 C ATOM 824 C PRO A 56 -5.287 6.321 -0.714 1.00 1.12 C ATOM 825 O PRO A 56 -4.594 5.508 -1.293 1.00 1.19 O ATOM 826 CB PRO A 56 -6.427 7.175 -2.795 1.00 1.74 C ATOM 827 CG PRO A 56 -5.589 7.892 -3.896 1.00 1.86 C ATOM 828 CD PRO A 56 -4.502 8.716 -3.184 1.00 1.55 C ATOM 0 HA PRO A 56 -6.566 8.016 -0.777 1.00 1.31 H new ATOM 0 HB2 PRO A 56 -6.399 6.094 -2.934 1.00 1.74 H new ATOM 0 HB3 PRO A 56 -7.473 7.477 -2.851 1.00 1.74 H new ATOM 0 HG2 PRO A 56 -5.138 7.164 -4.570 1.00 1.86 H new ATOM 0 HG3 PRO A 56 -6.224 8.538 -4.502 1.00 1.86 H new ATOM 0 HD2 PRO A 56 -3.504 8.399 -3.487 1.00 1.55 H new ATOM 0 HD3 PRO A 56 -4.587 9.775 -3.427 1.00 1.55 H new ATOM 836 N THR A 57 -5.600 6.169 0.543 1.00 1.02 N ATOM 837 CA THR A 57 -5.105 4.982 1.294 1.00 0.95 C ATOM 838 C THR A 57 -6.262 4.347 2.068 1.00 0.90 C ATOM 839 O THR A 57 -7.068 5.028 2.671 1.00 1.12 O ATOM 840 CB THR A 57 -4.011 5.416 2.273 1.00 1.16 C ATOM 841 OG1 THR A 57 -4.236 6.763 2.667 1.00 1.88 O ATOM 842 CG2 THR A 57 -2.645 5.302 1.594 1.00 1.27 C ATOM 0 H THR A 57 -6.177 6.815 1.082 1.00 1.02 H new ATOM 0 HA THR A 57 -4.696 4.254 0.593 1.00 0.95 H new ATOM 0 HB THR A 57 -4.033 4.773 3.153 1.00 1.16 H new ATOM 0 HG1 THR A 57 -3.537 7.041 3.295 1.00 1.88 H new ATOM 0 HG21 THR A 57 -1.866 5.611 2.291 1.00 1.27 H new ATOM 0 HG22 THR A 57 -2.474 4.269 1.293 1.00 1.27 H new ATOM 0 HG23 THR A 57 -2.621 5.945 0.714 1.00 1.27 H new ATOM 850 N TYR A 58 -6.351 3.044 2.053 1.00 0.85 N ATOM 851 CA TYR A 58 -7.454 2.359 2.786 1.00 0.92 C ATOM 852 C TYR A 58 -7.642 3.017 4.161 1.00 1.22 C ATOM 853 O TYR A 58 -6.679 3.419 4.785 1.00 1.37 O ATOM 854 CB TYR A 58 -7.093 0.883 2.974 1.00 0.99 C ATOM 855 CG TYR A 58 -8.351 0.051 2.959 1.00 1.00 C ATOM 856 CD1 TYR A 58 -9.173 0.048 1.826 1.00 1.36 C ATOM 857 CD2 TYR A 58 -8.696 -0.716 4.077 1.00 1.76 C ATOM 858 CE1 TYR A 58 -10.342 -0.723 1.812 1.00 1.46 C ATOM 859 CE2 TYR A 58 -9.864 -1.487 4.064 1.00 2.03 C ATOM 860 CZ TYR A 58 -10.687 -1.491 2.931 1.00 1.50 C ATOM 861 OH TYR A 58 -11.839 -2.251 2.918 1.00 1.86 O ATOM 0 H TYR A 58 -5.706 2.424 1.564 1.00 0.85 H new ATOM 0 HA TYR A 58 -8.379 2.442 2.215 1.00 0.92 H new ATOM 0 HB2 TYR A 58 -6.420 0.558 2.180 1.00 0.99 H new ATOM 0 HB3 TYR A 58 -6.564 0.744 3.917 1.00 0.99 H new ATOM 0 HD1 TYR A 58 -8.906 0.640 0.963 1.00 1.36 H new ATOM 0 HD2 TYR A 58 -8.061 -0.713 4.950 1.00 1.76 H new ATOM 0 HE1 TYR A 58 -10.977 -0.725 0.939 1.00 1.46 H new ATOM 0 HE2 TYR A 58 -10.130 -2.079 4.927 1.00 2.03 H new ATOM 0 HH TYR A 58 -11.929 -2.723 3.772 1.00 1.86 H new ATOM 871 N PRO A 59 -8.879 3.089 4.605 1.00 1.40 N ATOM 872 CA PRO A 59 -10.048 2.699 3.797 1.00 1.36 C ATOM 873 C PRO A 59 -10.254 3.689 2.642 1.00 1.28 C ATOM 874 O PRO A 59 -9.475 4.600 2.446 1.00 1.35 O ATOM 875 CB PRO A 59 -11.236 2.767 4.768 1.00 1.75 C ATOM 876 CG PRO A 59 -10.707 3.364 6.108 1.00 1.97 C ATOM 877 CD PRO A 59 -9.188 3.558 5.958 1.00 1.76 C ATOM 0 HA PRO A 59 -9.929 1.710 3.353 1.00 1.36 H new ATOM 0 HB2 PRO A 59 -12.032 3.389 4.358 1.00 1.75 H new ATOM 0 HB3 PRO A 59 -11.658 1.775 4.929 1.00 1.75 H new ATOM 0 HG2 PRO A 59 -11.196 4.314 6.324 1.00 1.97 H new ATOM 0 HG3 PRO A 59 -10.928 2.695 6.940 1.00 1.97 H new ATOM 0 HD2 PRO A 59 -8.909 4.604 6.087 1.00 1.76 H new ATOM 0 HD3 PRO A 59 -8.641 2.987 6.708 1.00 1.76 H new ATOM 885 N LEU A 60 -11.301 3.517 1.878 1.00 1.32 N ATOM 886 CA LEU A 60 -11.556 4.447 0.742 1.00 1.37 C ATOM 887 C LEU A 60 -12.865 5.216 1.000 1.00 1.61 C ATOM 888 O LEU A 60 -13.885 4.613 1.268 1.00 1.78 O ATOM 889 CB LEU A 60 -11.685 3.643 -0.552 1.00 1.34 C ATOM 890 CG LEU A 60 -10.366 3.704 -1.324 1.00 1.54 C ATOM 891 CD1 LEU A 60 -10.096 2.350 -1.983 1.00 2.09 C ATOM 892 CD2 LEU A 60 -10.457 4.787 -2.402 1.00 2.03 C ATOM 0 H LEU A 60 -11.989 2.773 1.993 1.00 1.32 H new ATOM 0 HA LEU A 60 -10.729 5.152 0.652 1.00 1.37 H new ATOM 0 HB2 LEU A 60 -11.939 2.607 -0.325 1.00 1.34 H new ATOM 0 HB3 LEU A 60 -12.495 4.043 -1.162 1.00 1.34 H new ATOM 0 HG LEU A 60 -9.554 3.941 -0.637 1.00 1.54 H new ATOM 0 HD11 LEU A 60 -9.156 2.394 -2.533 1.00 2.09 H new ATOM 0 HD12 LEU A 60 -10.032 1.578 -1.216 1.00 2.09 H new ATOM 0 HD13 LEU A 60 -10.908 2.112 -2.670 1.00 2.09 H new ATOM 0 HD21 LEU A 60 -9.518 4.832 -2.953 1.00 2.03 H new ATOM 0 HD22 LEU A 60 -11.270 4.550 -3.089 1.00 2.03 H new ATOM 0 HD23 LEU A 60 -10.649 5.752 -1.933 1.00 2.03 H new ATOM 904 N PRO A 61 -12.799 6.529 0.911 1.00 1.90 N ATOM 905 CA PRO A 61 -13.974 7.383 1.133 1.00 2.22 C ATOM 906 C PRO A 61 -15.028 7.151 0.045 1.00 2.22 C ATOM 907 O PRO A 61 -16.126 7.666 0.114 1.00 2.73 O ATOM 908 CB PRO A 61 -13.438 8.821 1.060 1.00 2.71 C ATOM 909 CG PRO A 61 -11.924 8.736 0.697 1.00 2.77 C ATOM 910 CD PRO A 61 -11.559 7.245 0.592 1.00 2.20 C ATOM 0 HA PRO A 61 -14.457 7.170 2.086 1.00 2.22 H new ATOM 0 HB2 PRO A 61 -13.981 9.395 0.310 1.00 2.71 H new ATOM 0 HB3 PRO A 61 -13.576 9.331 2.013 1.00 2.71 H new ATOM 0 HG2 PRO A 61 -11.726 9.247 -0.245 1.00 2.77 H new ATOM 0 HG3 PRO A 61 -11.318 9.227 1.459 1.00 2.77 H new ATOM 0 HD2 PRO A 61 -11.204 6.995 -0.408 1.00 2.20 H new ATOM 0 HD3 PRO A 61 -10.762 6.984 1.288 1.00 2.20 H new ATOM 918 N ASN A 62 -14.704 6.384 -0.955 1.00 2.07 N ATOM 919 CA ASN A 62 -15.692 6.126 -2.043 1.00 2.29 C ATOM 920 C ASN A 62 -15.727 4.630 -2.369 1.00 1.95 C ATOM 921 O ASN A 62 -16.283 4.218 -3.368 1.00 2.25 O ATOM 922 CB ASN A 62 -15.292 6.912 -3.295 1.00 2.82 C ATOM 923 CG ASN A 62 -16.285 6.616 -4.423 1.00 3.58 C ATOM 924 OD1 ASN A 62 -17.386 7.130 -4.429 1.00 4.00 O ATOM 925 ND2 ASN A 62 -15.938 5.804 -5.384 1.00 4.28 N ATOM 0 H ASN A 62 -13.801 5.924 -1.069 1.00 2.07 H new ATOM 0 HA ASN A 62 -16.680 6.445 -1.712 1.00 2.29 H new ATOM 0 HB2 ASN A 62 -15.279 7.980 -3.078 1.00 2.82 H new ATOM 0 HB3 ASN A 62 -14.283 6.637 -3.603 1.00 2.82 H new ATOM 0 HD21 ASN A 62 -16.591 5.601 -6.141 1.00 4.28 H new ATOM 0 HD22 ASN A 62 -15.014 5.373 -5.378 1.00 4.28 H new ATOM 932 N LYS A 63 -15.143 3.813 -1.536 1.00 1.75 N ATOM 933 CA LYS A 63 -15.150 2.347 -1.804 1.00 1.71 C ATOM 934 C LYS A 63 -15.284 1.586 -0.481 1.00 1.77 C ATOM 935 O LYS A 63 -14.955 2.093 0.573 1.00 2.37 O ATOM 936 CB LYS A 63 -13.843 1.944 -2.496 1.00 2.01 C ATOM 937 CG LYS A 63 -13.730 2.666 -3.842 1.00 2.81 C ATOM 938 CD LYS A 63 -13.261 1.681 -4.915 1.00 3.33 C ATOM 939 CE LYS A 63 -13.052 2.424 -6.236 1.00 3.72 C ATOM 940 NZ LYS A 63 -13.660 1.640 -7.349 1.00 4.61 N ATOM 0 H LYS A 63 -14.662 4.097 -0.682 1.00 1.75 H new ATOM 0 HA LYS A 63 -15.992 2.102 -2.451 1.00 1.71 H new ATOM 0 HB2 LYS A 63 -12.992 2.197 -1.864 1.00 2.01 H new ATOM 0 HB3 LYS A 63 -13.818 0.865 -2.648 1.00 2.01 H new ATOM 0 HG2 LYS A 63 -14.694 3.091 -4.120 1.00 2.81 H new ATOM 0 HG3 LYS A 63 -13.027 3.496 -3.763 1.00 2.81 H new ATOM 0 HD2 LYS A 63 -12.332 1.203 -4.604 1.00 3.33 H new ATOM 0 HD3 LYS A 63 -13.999 0.889 -5.044 1.00 3.33 H new ATOM 0 HE2 LYS A 63 -13.505 3.414 -6.184 1.00 3.72 H new ATOM 0 HE3 LYS A 63 -11.987 2.570 -6.419 1.00 3.72 H new ATOM 0 HZ1 LYS A 63 -13.518 2.145 -8.247 1.00 4.61 H new ATOM 0 HZ2 LYS A 63 -13.208 0.705 -7.402 1.00 4.61 H new ATOM 0 HZ3 LYS A 63 -14.679 1.523 -7.175 1.00 4.61 H new ATOM 954 N SER A 64 -15.761 0.372 -0.529 1.00 1.84 N ATOM 955 CA SER A 64 -15.913 -0.421 0.724 1.00 2.29 C ATOM 956 C SER A 64 -15.774 -1.909 0.401 1.00 2.07 C ATOM 957 O SER A 64 -16.747 -2.633 0.330 1.00 2.48 O ATOM 958 CB SER A 64 -17.290 -0.159 1.335 1.00 3.12 C ATOM 959 OG SER A 64 -17.838 1.025 0.770 1.00 3.51 O ATOM 0 H SER A 64 -16.052 -0.105 -1.382 1.00 1.84 H new ATOM 0 HA SER A 64 -15.141 -0.127 1.435 1.00 2.29 H new ATOM 0 HB2 SER A 64 -17.951 -1.005 1.147 1.00 3.12 H new ATOM 0 HB3 SER A 64 -17.207 -0.054 2.417 1.00 3.12 H new ATOM 0 HG SER A 64 -18.721 1.194 1.159 1.00 3.51 H new ATOM 965 N CYS A 65 -14.569 -2.370 0.202 1.00 1.74 N ATOM 966 CA CYS A 65 -14.363 -3.812 -0.118 1.00 1.76 C ATOM 967 C CYS A 65 -14.906 -4.672 1.024 1.00 2.32 C ATOM 968 O CYS A 65 -14.236 -4.765 2.040 1.00 2.87 O ATOM 969 CB CYS A 65 -12.867 -4.083 -0.294 1.00 1.56 C ATOM 970 SG CYS A 65 -12.592 -5.860 -0.494 1.00 1.91 S ATOM 971 OXT CYS A 65 -15.981 -5.225 0.864 1.00 2.75 O ATOM 0 H CYS A 65 -13.718 -1.810 0.247 1.00 1.74 H new ATOM 0 HA CYS A 65 -14.890 -4.060 -1.039 1.00 1.76 H new ATOM 0 HB2 CYS A 65 -12.490 -3.546 -1.164 1.00 1.56 H new ATOM 0 HB3 CYS A 65 -12.316 -3.715 0.571 1.00 1.56 H new TER 976 CYS A 65 CONECT 182 970 CONECT 247 617 CONECT 395 688 CONECT 448 722 CONECT 617 247 CONECT 688 395 CONECT 722 448 CONECT 970 182 END