USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 365 hydrogens (0 hets) 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 44 SER OG : rot 102:sc= 0.175 USER MOD Set 1.2: A 47 THR OG1 : rot -105:sc= 1.23 USER MOD Set 2.1: A 33 ASN : amide:sc= -1.88 K(o=-2,f=-11!) USER MOD Set 2.2: A 36 ASN : amide:sc= -0.0698 X(o=-2,f=-1.9) USER MOD Single : A 5 SER OG : rot 29:sc= 0.00877 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot -30:sc= -1.69 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 96:sc= 1.06 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.112 X(o=-0.11,f=-0.56) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 155:sc= 0.0309 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -5.46! C(o=-5.5!,f=-5.1!) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= -4.52 K(o=-4.5,f=-5.4!) USER MOD Single : A 55 LYS NZ :NH3+ -158:sc= 0.8 (180deg=0.469) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 5.753 5.394 3.883 1.00 0.00 N ATOM 59 CA SER A 5 6.157 4.228 3.118 1.00 0.00 C ATOM 60 C SER A 5 5.935 2.952 3.934 1.00 0.00 C ATOM 61 O SER A 5 6.865 2.444 4.567 1.00 0.00 O ATOM 62 CB SER A 5 7.594 4.332 2.634 1.00 0.00 C ATOM 63 OG SER A 5 7.762 5.403 1.721 1.00 0.00 O ATOM 0 HA SER A 5 5.530 4.182 2.228 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.256 4.474 3.488 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.886 3.397 2.156 1.00 0.00 H new ATOM 0 HG SER A 5 7.106 6.105 1.916 1.00 0.00 H new ATOM 69 N VAL A 6 4.828 2.278 3.634 1.00 0.00 N ATOM 70 CA VAL A 6 4.689 0.849 3.928 1.00 0.00 C ATOM 71 C VAL A 6 5.750 0.060 3.167 1.00 0.00 C ATOM 72 O VAL A 6 6.305 0.547 2.179 1.00 0.00 O ATOM 73 CB VAL A 6 3.243 0.403 3.631 1.00 0.00 C ATOM 74 CG1 VAL A 6 3.053 -1.104 3.736 1.00 0.00 C ATOM 75 CG2 VAL A 6 2.241 1.138 4.509 1.00 0.00 C ATOM 0 H VAL A 6 4.012 2.696 3.187 1.00 0.00 H new ATOM 0 HA VAL A 6 4.864 0.649 4.985 1.00 0.00 H new ATOM 0 HB VAL A 6 3.052 0.672 2.592 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.016 -1.356 3.516 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.707 -1.604 3.022 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.300 -1.432 4.746 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.232 0.799 4.273 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.457 0.932 5.558 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.315 2.210 4.327 1.00 0.00 H new ATOM 85 N ASP A 7 6.259 -0.980 3.828 1.00 0.00 N ATOM 86 CA ASP A 7 7.398 -1.727 3.320 1.00 0.00 C ATOM 87 C ASP A 7 6.952 -2.697 2.227 1.00 0.00 C ATOM 88 O ASP A 7 5.951 -3.398 2.382 1.00 0.00 O ATOM 89 CB ASP A 7 8.194 -2.381 4.447 1.00 0.00 C ATOM 90 CG ASP A 7 9.310 -1.505 4.980 1.00 0.00 C ATOM 91 OD1 ASP A 7 10.296 -1.346 4.228 1.00 0.00 O ATOM 92 OD2 ASP A 7 9.258 -1.041 6.129 1.00 0.00 O ATOM 0 H ASP A 7 5.896 -1.321 4.718 1.00 0.00 H new ATOM 0 HA ASP A 7 8.097 -1.034 2.851 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.516 -2.631 5.263 1.00 0.00 H new ATOM 0 HB3 ASP A 7 8.618 -3.318 4.086 1.00 0.00 H new ATOM 97 N CYS A 8 7.559 -2.553 1.050 1.00 0.00 N ATOM 98 CA CYS A 8 7.006 -3.145 -0.164 1.00 0.00 C ATOM 99 C CYS A 8 8.015 -4.094 -0.800 1.00 0.00 C ATOM 100 O CYS A 8 8.026 -4.286 -2.018 1.00 0.00 O ATOM 101 CB CYS A 8 6.554 -2.069 -1.150 1.00 0.00 C ATOM 102 SG CYS A 8 5.370 -0.880 -0.470 1.00 0.00 S ATOM 0 H CYS A 8 8.427 -2.035 0.913 1.00 0.00 H new ATOM 0 HA CYS A 8 6.123 -3.723 0.110 1.00 0.00 H new ATOM 0 HB2 CYS A 8 7.431 -1.527 -1.505 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.106 -2.554 -2.017 1.00 0.00 H new ATOM 107 N SER A 9 9.054 -4.409 -0.018 1.00 0.00 N ATOM 108 CA SER A 9 10.138 -5.244 -0.504 1.00 0.00 C ATOM 109 C SER A 9 9.704 -6.692 -0.682 1.00 0.00 C ATOM 110 O SER A 9 10.474 -7.519 -1.185 1.00 0.00 O ATOM 111 CB SER A 9 11.368 -5.143 0.395 1.00 0.00 C ATOM 112 OG SER A 9 12.373 -4.339 -0.194 1.00 0.00 O ATOM 0 H SER A 9 9.159 -4.096 0.947 1.00 0.00 H new ATOM 0 HA SER A 9 10.414 -4.866 -1.488 1.00 0.00 H new ATOM 0 HB2 SER A 9 11.082 -4.723 1.359 1.00 0.00 H new ATOM 0 HB3 SER A 9 11.764 -6.140 0.587 1.00 0.00 H new ATOM 0 HG SER A 9 13.147 -4.292 0.405 1.00 0.00 H new ATOM 118 N GLU A 10 8.617 -7.056 -0.007 1.00 0.00 N ATOM 119 CA GLU A 10 8.276 -8.451 0.220 1.00 0.00 C ATOM 120 C GLU A 10 7.288 -8.952 -0.830 1.00 0.00 C ATOM 121 O GLU A 10 6.478 -9.844 -0.553 1.00 0.00 O ATOM 122 CB GLU A 10 7.667 -8.551 1.626 1.00 0.00 C ATOM 123 CG GLU A 10 8.182 -7.947 2.796 1.00 0.00 C ATOM 124 CD GLU A 10 8.578 -6.500 2.733 1.00 0.00 C ATOM 125 OE1 GLU A 10 7.570 -5.760 2.576 1.00 0.00 O ATOM 126 OE2 GLU A 10 9.702 -6.124 2.419 1.00 0.00 O ATOM 0 H GLU A 10 7.953 -6.394 0.395 1.00 0.00 H new ATOM 0 HA GLU A 10 9.167 -9.074 0.141 1.00 0.00 H new ATOM 0 HB2 GLU A 10 6.644 -8.186 1.531 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.606 -9.617 1.846 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.435 -8.054 3.582 1.00 0.00 H new ATOM 0 HG3 GLU A 10 9.056 -8.518 3.108 1.00 0.00 H new ATOM 133 N TYR A 11 7.191 -8.221 -1.935 1.00 0.00 N ATOM 134 CA TYR A 11 6.019 -8.298 -2.805 1.00 0.00 C ATOM 135 C TYR A 11 6.464 -8.533 -4.252 1.00 0.00 C ATOM 136 O TYR A 11 7.553 -8.089 -4.637 1.00 0.00 O ATOM 137 CB TYR A 11 5.171 -7.017 -2.692 1.00 0.00 C ATOM 138 CG TYR A 11 4.559 -6.803 -1.320 1.00 0.00 C ATOM 139 CD1 TYR A 11 5.355 -6.340 -0.269 1.00 0.00 C ATOM 140 CD2 TYR A 11 3.299 -7.321 -1.006 1.00 0.00 C ATOM 141 CE1 TYR A 11 4.863 -6.261 1.029 1.00 0.00 C ATOM 142 CE2 TYR A 11 2.795 -7.259 0.292 1.00 0.00 C ATOM 143 CZ TYR A 11 3.588 -6.732 1.309 1.00 0.00 C ATOM 144 OH TYR A 11 3.167 -6.708 2.611 1.00 0.00 O ATOM 0 H TYR A 11 7.908 -7.568 -2.251 1.00 0.00 H new ATOM 0 HA TYR A 11 5.398 -9.136 -2.489 1.00 0.00 H new ATOM 0 HB2 TYR A 11 5.794 -6.158 -2.939 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.373 -7.055 -3.433 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.372 -6.038 -0.469 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.705 -7.778 -1.784 1.00 0.00 H new ATOM 0 HE1 TYR A 11 5.470 -5.836 1.815 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.799 -7.616 0.507 1.00 0.00 H new ATOM 0 HH TYR A 11 3.938 -6.813 3.206 1.00 0.00 H new ATOM 154 N PRO A 12 5.612 -9.110 -5.108 1.00 0.00 N ATOM 155 CA PRO A 12 4.212 -9.389 -4.765 1.00 0.00 C ATOM 156 C PRO A 12 4.143 -10.674 -3.953 1.00 0.00 C ATOM 157 O PRO A 12 5.172 -11.284 -3.646 1.00 0.00 O ATOM 158 CB PRO A 12 3.633 -9.303 -6.169 1.00 0.00 C ATOM 159 CG PRO A 12 4.792 -9.489 -7.137 1.00 0.00 C ATOM 160 CD PRO A 12 6.056 -9.698 -6.323 1.00 0.00 C ATOM 0 HA PRO A 12 3.644 -8.745 -4.094 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.875 -10.071 -6.322 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.148 -8.340 -6.328 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.612 -10.345 -7.787 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.894 -8.616 -7.781 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.322 -10.749 -6.214 1.00 0.00 H new ATOM 0 HD3 PRO A 12 6.923 -9.192 -6.748 1.00 0.00 H new ATOM 168 N LYS A 13 2.979 -10.891 -3.339 1.00 0.00 N ATOM 169 CA LYS A 13 2.833 -11.895 -2.296 1.00 0.00 C ATOM 170 C LYS A 13 1.991 -13.068 -2.808 1.00 0.00 C ATOM 171 O LYS A 13 1.496 -13.011 -3.944 1.00 0.00 O ATOM 172 CB LYS A 13 2.192 -11.324 -1.034 1.00 0.00 C ATOM 173 CG LYS A 13 2.953 -11.655 0.253 1.00 0.00 C ATOM 174 CD LYS A 13 2.707 -10.649 1.361 1.00 0.00 C ATOM 175 CE LYS A 13 2.619 -11.229 2.715 1.00 0.00 C ATOM 176 NZ LYS A 13 3.926 -11.682 3.209 1.00 0.00 N ATOM 0 H LYS A 13 2.122 -10.380 -3.551 1.00 0.00 H new ATOM 0 HA LYS A 13 3.835 -12.239 -2.038 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.120 -10.241 -1.133 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.174 -11.705 -0.951 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.659 -12.646 0.598 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.021 -11.696 0.037 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.510 -9.912 1.348 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.781 -10.115 1.149 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.210 -10.487 3.401 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.925 -12.069 2.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.817 -12.082 4.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.306 -12.409 2.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.582 -10.876 3.245 1.00 0.00 H new ATOM 190 N PRO A 14 2.036 -14.238 -2.158 1.00 0.00 N ATOM 191 CA PRO A 14 1.174 -15.373 -2.509 1.00 0.00 C ATOM 192 C PRO A 14 0.006 -15.435 -1.543 1.00 0.00 C ATOM 193 O PRO A 14 -0.619 -16.482 -1.359 1.00 0.00 O ATOM 194 CB PRO A 14 2.257 -16.448 -2.512 1.00 0.00 C ATOM 195 CG PRO A 14 3.386 -15.927 -1.638 1.00 0.00 C ATOM 196 CD PRO A 14 3.034 -14.517 -1.195 1.00 0.00 C ATOM 0 HA PRO A 14 0.611 -15.403 -3.442 1.00 0.00 H new ATOM 0 HB2 PRO A 14 1.869 -17.390 -2.124 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.609 -16.641 -3.525 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.525 -16.574 -0.772 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.326 -15.928 -2.191 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.659 -14.476 -0.173 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.880 -13.832 -1.252 1.00 0.00 H new ATOM 204 N ALA A 15 -0.372 -14.272 -1.015 1.00 0.00 N ATOM 205 CA ALA A 15 -1.611 -14.143 -0.260 1.00 0.00 C ATOM 206 C ALA A 15 -1.845 -12.684 0.126 1.00 0.00 C ATOM 207 O ALA A 15 -0.993 -12.058 0.759 1.00 0.00 O ATOM 208 CB ALA A 15 -1.571 -15.035 0.977 1.00 0.00 C ATOM 0 H ALA A 15 0.163 -13.408 -1.098 1.00 0.00 H new ATOM 0 HA ALA A 15 -2.442 -14.467 -0.886 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -2.503 -14.929 1.532 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.446 -16.074 0.672 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.735 -14.740 1.611 1.00 0.00 H new ATOM 214 N CYS A 16 -3.095 -12.251 -0.020 1.00 0.00 N ATOM 215 CA CYS A 16 -3.545 -11.001 0.579 1.00 0.00 C ATOM 216 C CYS A 16 -4.732 -11.270 1.505 1.00 0.00 C ATOM 217 O CYS A 16 -5.687 -11.947 1.124 1.00 0.00 O ATOM 218 CB CYS A 16 -3.890 -9.957 -0.475 1.00 0.00 C ATOM 219 SG CYS A 16 -2.596 -9.641 -1.697 1.00 0.00 S ATOM 0 H CYS A 16 -3.812 -12.748 -0.548 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.725 -10.589 1.167 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.791 -10.276 -0.998 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.128 -9.020 0.029 1.00 0.00 H new ATOM 224 N THR A 17 -4.742 -10.571 2.637 1.00 0.00 N ATOM 225 CA THR A 17 -5.935 -10.506 3.475 1.00 0.00 C ATOM 226 C THR A 17 -6.797 -9.315 3.080 1.00 0.00 C ATOM 227 O THR A 17 -6.334 -8.178 3.027 1.00 0.00 O ATOM 228 CB THR A 17 -5.559 -10.443 5.015 1.00 0.00 C ATOM 229 OG1 THR A 17 -4.394 -9.595 5.144 1.00 0.00 O ATOM 230 CG2 THR A 17 -5.408 -11.815 5.673 1.00 0.00 C ATOM 0 H THR A 17 -3.944 -10.045 2.993 1.00 0.00 H new ATOM 0 HA THR A 17 -6.508 -11.419 3.314 1.00 0.00 H new ATOM 0 HB THR A 17 -6.387 -10.008 5.575 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.676 -8.684 5.370 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.151 -11.688 6.725 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.347 -12.362 5.593 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.618 -12.374 5.171 1.00 0.00 H new ATOM 238 N LEU A 18 -8.095 -9.576 2.921 1.00 0.00 N ATOM 239 CA LEU A 18 -8.987 -8.574 2.338 1.00 0.00 C ATOM 240 C LEU A 18 -9.749 -7.841 3.438 1.00 0.00 C ATOM 241 O LEU A 18 -10.783 -7.219 3.177 1.00 0.00 O ATOM 242 CB LEU A 18 -9.888 -9.294 1.325 1.00 0.00 C ATOM 243 CG LEU A 18 -9.215 -9.782 0.049 1.00 0.00 C ATOM 244 CD1 LEU A 18 -8.452 -8.649 -0.623 1.00 0.00 C ATOM 245 CD2 LEU A 18 -8.260 -10.916 0.406 1.00 0.00 C ATOM 0 H LEU A 18 -8.545 -10.454 3.182 1.00 0.00 H new ATOM 0 HA LEU A 18 -8.437 -7.797 1.808 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -10.343 -10.151 1.821 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -10.698 -8.619 1.048 1.00 0.00 H new ATOM 0 HG LEU A 18 -9.973 -10.137 -0.649 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.979 -9.018 -1.533 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -9.143 -7.844 -0.875 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -7.688 -8.272 0.056 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.770 -11.277 -0.498 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -7.508 -10.552 1.106 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.819 -11.731 0.866 1.00 0.00 H new ATOM 257 N GLU A 19 -9.103 -7.703 4.595 1.00 0.00 N ATOM 258 CA GLU A 19 -9.480 -6.665 5.556 1.00 0.00 C ATOM 259 C GLU A 19 -8.951 -5.310 5.081 1.00 0.00 C ATOM 260 O GLU A 19 -7.866 -5.240 4.496 1.00 0.00 O ATOM 261 CB GLU A 19 -8.883 -7.054 6.910 1.00 0.00 C ATOM 262 CG GLU A 19 -7.577 -6.709 7.349 1.00 0.00 C ATOM 263 CD GLU A 19 -6.440 -7.534 6.827 1.00 0.00 C ATOM 264 OE1 GLU A 19 -6.202 -7.697 5.642 1.00 0.00 O ATOM 265 OE2 GLU A 19 -5.834 -8.135 7.741 1.00 0.00 O ATOM 0 H GLU A 19 -8.323 -8.291 4.889 1.00 0.00 H new ATOM 0 HA GLU A 19 -10.563 -6.580 5.645 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.566 -6.662 7.663 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.940 -8.141 6.962 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.393 -5.669 7.078 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.561 -6.762 8.438 1.00 0.00 H new ATOM 272 N TYR A 20 -9.844 -4.325 5.056 1.00 0.00 N ATOM 273 CA TYR A 20 -9.647 -3.138 4.218 1.00 0.00 C ATOM 274 C TYR A 20 -8.961 -2.041 5.023 1.00 0.00 C ATOM 275 O TYR A 20 -9.595 -1.342 5.817 1.00 0.00 O ATOM 276 CB TYR A 20 -10.976 -2.667 3.614 1.00 0.00 C ATOM 277 CG TYR A 20 -10.920 -1.349 2.866 1.00 0.00 C ATOM 278 CD1 TYR A 20 -10.376 -1.302 1.580 1.00 0.00 C ATOM 279 CD2 TYR A 20 -11.658 -0.244 3.303 1.00 0.00 C ATOM 280 CE1 TYR A 20 -10.437 -0.145 0.810 1.00 0.00 C ATOM 281 CE2 TYR A 20 -11.813 0.888 2.502 1.00 0.00 C ATOM 282 CZ TYR A 20 -11.179 0.939 1.262 1.00 0.00 C ATOM 283 OH TYR A 20 -11.161 2.082 0.508 1.00 0.00 O ATOM 0 H TYR A 20 -10.706 -4.321 5.601 1.00 0.00 H new ATOM 0 HA TYR A 20 -8.996 -3.395 3.383 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -11.339 -3.437 2.933 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -11.709 -2.579 4.416 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -9.898 -2.182 1.175 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -12.117 -0.267 4.280 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -9.912 -0.090 -0.132 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -12.418 1.716 2.840 1.00 0.00 H new ATOM 0 HH TYR A 20 -11.721 2.764 0.934 1.00 0.00 H new ATOM 293 N ARG A 21 -7.699 -1.786 4.682 1.00 0.00 N ATOM 294 CA ARG A 21 -7.024 -0.568 5.133 1.00 0.00 C ATOM 295 C ARG A 21 -6.491 0.201 3.928 1.00 0.00 C ATOM 296 O ARG A 21 -5.411 -0.138 3.423 1.00 0.00 O ATOM 297 CB ARG A 21 -5.876 -0.888 6.098 1.00 0.00 C ATOM 298 CG ARG A 21 -6.305 -1.142 7.535 1.00 0.00 C ATOM 299 CD ARG A 21 -5.155 -1.062 8.481 1.00 0.00 C ATOM 300 NE ARG A 21 -5.270 0.071 9.389 1.00 0.00 N ATOM 301 CZ ARG A 21 -4.924 1.315 9.054 1.00 0.00 C ATOM 302 NH1 ARG A 21 -4.254 1.573 7.935 1.00 0.00 N ATOM 303 NH2 ARG A 21 -5.205 2.317 9.888 1.00 0.00 N ATOM 0 H ARG A 21 -7.127 -2.399 4.101 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.750 0.044 5.668 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.345 -1.767 5.731 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.168 -0.060 6.086 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -7.063 -0.413 7.822 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -6.767 -2.127 7.607 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.097 -1.984 9.059 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.226 -0.980 7.916 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.633 -0.095 10.328 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.993 0.811 7.310 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.001 2.533 7.702 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.679 2.128 10.771 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -4.945 3.273 9.643 1.00 0.00 H new ATOM 317 N PRO A 22 -7.244 1.164 3.344 1.00 0.00 N ATOM 318 CA PRO A 22 -6.863 1.809 2.089 1.00 0.00 C ATOM 319 C PRO A 22 -5.439 2.368 2.178 1.00 0.00 C ATOM 320 O PRO A 22 -5.138 3.160 3.075 1.00 0.00 O ATOM 321 CB PRO A 22 -8.025 2.786 1.932 1.00 0.00 C ATOM 322 CG PRO A 22 -8.995 2.494 3.066 1.00 0.00 C ATOM 323 CD PRO A 22 -8.676 1.094 3.546 1.00 0.00 C ATOM 0 HA PRO A 22 -6.761 1.191 1.197 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.673 3.817 1.979 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -8.510 2.658 0.964 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -8.880 3.218 3.873 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -10.027 2.562 2.722 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -8.956 0.921 4.585 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -9.157 0.316 2.953 1.00 0.00 H new ATOM 331 N LEU A 23 -4.744 2.285 1.041 1.00 0.00 N ATOM 332 CA LEU A 23 -3.560 3.092 0.797 1.00 0.00 C ATOM 333 C LEU A 23 -3.606 3.705 -0.600 1.00 0.00 C ATOM 334 O LEU A 23 -3.934 3.023 -1.573 1.00 0.00 O ATOM 335 CB LEU A 23 -2.325 2.198 1.041 1.00 0.00 C ATOM 336 CG LEU A 23 -2.187 1.625 2.437 1.00 0.00 C ATOM 337 CD1 LEU A 23 -2.427 0.120 2.447 1.00 0.00 C ATOM 338 CD2 LEU A 23 -0.807 1.939 2.995 1.00 0.00 C ATOM 0 H LEU A 23 -4.989 1.660 0.273 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.508 3.940 1.479 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.353 1.371 0.331 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.430 2.779 0.818 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.945 2.089 3.068 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.320 -0.259 3.464 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.433 -0.090 2.085 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.699 -0.369 1.799 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.717 1.523 3.999 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.045 1.500 2.351 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.668 3.019 3.036 1.00 0.00 H new ATOM 350 N CYS A 24 -3.572 5.035 -0.636 1.00 0.00 N ATOM 351 CA CYS A 24 -3.952 5.779 -1.832 1.00 0.00 C ATOM 352 C CYS A 24 -2.712 6.330 -2.528 1.00 0.00 C ATOM 353 O CYS A 24 -1.899 7.023 -1.918 1.00 0.00 O ATOM 354 CB CYS A 24 -4.944 6.891 -1.493 1.00 0.00 C ATOM 355 SG CYS A 24 -6.016 7.382 -2.863 1.00 0.00 S ATOM 0 H CYS A 24 -3.285 5.619 0.150 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.452 5.098 -2.521 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.567 6.564 -0.660 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.389 7.765 -1.152 1.00 0.00 H new ATOM 360 N GLY A 25 -2.476 5.839 -3.742 1.00 0.00 N ATOM 361 CA GLY A 25 -1.208 6.064 -4.424 1.00 0.00 C ATOM 362 C GLY A 25 -1.171 7.455 -5.039 1.00 0.00 C ATOM 363 O GLY A 25 -2.046 8.286 -4.798 1.00 0.00 O ATOM 0 H GLY A 25 -3.147 5.283 -4.272 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.384 5.950 -3.719 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.069 5.313 -5.201 1.00 0.00 H new ATOM 367 N SER A 26 -0.092 7.724 -5.770 1.00 0.00 N ATOM 368 CA SER A 26 0.107 9.036 -6.372 1.00 0.00 C ATOM 369 C SER A 26 -0.790 9.203 -7.594 1.00 0.00 C ATOM 370 O SER A 26 -1.324 10.285 -7.842 1.00 0.00 O ATOM 371 CB SER A 26 1.570 9.272 -6.726 1.00 0.00 C ATOM 372 OG SER A 26 1.784 10.592 -7.190 1.00 0.00 O ATOM 0 H SER A 26 0.653 7.054 -5.958 1.00 0.00 H new ATOM 0 HA SER A 26 -0.172 9.790 -5.636 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.192 9.088 -5.850 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.880 8.561 -7.492 1.00 0.00 H new ATOM 0 HG SER A 26 2.732 10.713 -7.407 1.00 0.00 H new ATOM 378 N ASP A 27 -1.144 8.072 -8.197 1.00 0.00 N ATOM 379 CA ASP A 27 -2.143 8.048 -9.255 1.00 0.00 C ATOM 380 C ASP A 27 -3.482 8.562 -8.751 1.00 0.00 C ATOM 381 O ASP A 27 -4.319 9.035 -9.519 1.00 0.00 O ATOM 382 CB ASP A 27 -2.214 6.672 -9.921 1.00 0.00 C ATOM 383 CG ASP A 27 -2.703 5.586 -8.974 1.00 0.00 C ATOM 384 OD1 ASP A 27 -2.008 5.269 -7.989 1.00 0.00 O ATOM 385 OD2 ASP A 27 -3.936 5.355 -9.012 1.00 0.00 O ATOM 0 H ASP A 27 -0.751 7.159 -7.969 1.00 0.00 H new ATOM 0 HA ASP A 27 -1.839 8.737 -10.043 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.880 6.724 -10.783 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -1.227 6.403 -10.297 1.00 0.00 H new ATOM 390 N ASN A 28 -3.654 8.526 -7.433 1.00 0.00 N ATOM 391 CA ASN A 28 -4.872 8.997 -6.803 1.00 0.00 C ATOM 392 C ASN A 28 -6.025 8.023 -7.058 1.00 0.00 C ATOM 393 O ASN A 28 -7.192 8.384 -6.875 1.00 0.00 O ATOM 394 CB ASN A 28 -5.192 10.445 -7.167 1.00 0.00 C ATOM 395 CG ASN A 28 -6.175 11.100 -6.216 1.00 0.00 C ATOM 396 OD1 ASN A 28 -5.828 11.428 -5.072 1.00 0.00 O ATOM 397 ND2 ASN A 28 -7.384 11.366 -6.709 1.00 0.00 N ATOM 0 H ASN A 28 -2.955 8.171 -6.780 1.00 0.00 H new ATOM 0 HA ASN A 28 -4.714 9.014 -5.725 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -4.268 11.022 -7.177 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -5.599 10.477 -8.178 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -8.070 11.860 -6.138 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -7.623 11.076 -7.657 1.00 0.00 H new ATOM 404 N LYS A 29 -5.681 6.738 -7.128 1.00 0.00 N ATOM 405 CA LYS A 29 -6.647 5.669 -6.894 1.00 0.00 C ATOM 406 C LYS A 29 -6.246 4.857 -5.667 1.00 0.00 C ATOM 407 O LYS A 29 -5.272 5.176 -4.985 1.00 0.00 O ATOM 408 CB LYS A 29 -6.769 4.732 -8.095 1.00 0.00 C ATOM 409 CG LYS A 29 -7.266 5.412 -9.371 1.00 0.00 C ATOM 410 CD LYS A 29 -8.528 6.227 -9.163 1.00 0.00 C ATOM 411 CE LYS A 29 -9.763 5.431 -9.040 1.00 0.00 C ATOM 412 NZ LYS A 29 -10.775 5.827 -10.029 1.00 0.00 N ATOM 0 H LYS A 29 -4.739 6.413 -7.345 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.615 6.143 -6.732 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.796 4.282 -8.291 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.450 3.920 -7.840 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -6.481 6.062 -9.757 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.453 4.653 -10.130 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.410 6.831 -8.263 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.639 6.918 -9.998 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.527 4.374 -9.166 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.172 5.549 -8.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.627 5.243 -9.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.020 6.829 -9.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.396 5.690 -10.988 1.00 0.00 H new ATOM 426 N THR A 30 -7.121 3.930 -5.283 1.00 0.00 N ATOM 427 CA THR A 30 -7.058 3.323 -3.959 1.00 0.00 C ATOM 428 C THR A 30 -6.589 1.877 -4.055 1.00 0.00 C ATOM 429 O THR A 30 -6.915 1.162 -5.001 1.00 0.00 O ATOM 430 CB THR A 30 -8.456 3.410 -3.211 1.00 0.00 C ATOM 431 OG1 THR A 30 -9.232 4.447 -3.857 1.00 0.00 O ATOM 432 CG2 THR A 30 -8.340 3.574 -1.696 1.00 0.00 C ATOM 0 H THR A 30 -7.880 3.584 -5.870 1.00 0.00 H new ATOM 0 HA THR A 30 -6.333 3.886 -3.370 1.00 0.00 H new ATOM 0 HB THR A 30 -8.977 2.457 -3.303 1.00 0.00 H new ATOM 0 HG1 THR A 30 -10.105 4.524 -3.418 1.00 0.00 H new ATOM 0 HG21 THR A 30 -9.337 3.626 -1.258 1.00 0.00 H new ATOM 0 HG22 THR A 30 -7.804 2.722 -1.278 1.00 0.00 H new ATOM 0 HG23 THR A 30 -7.796 4.491 -1.470 1.00 0.00 H new ATOM 440 N TYR A 31 -6.040 1.390 -2.941 1.00 0.00 N ATOM 441 CA TYR A 31 -5.546 0.020 -2.881 1.00 0.00 C ATOM 442 C TYR A 31 -6.051 -0.672 -1.622 1.00 0.00 C ATOM 443 O TYR A 31 -6.121 -0.076 -0.548 1.00 0.00 O ATOM 444 CB TYR A 31 -4.004 -0.009 -2.947 1.00 0.00 C ATOM 445 CG TYR A 31 -3.430 0.507 -4.247 1.00 0.00 C ATOM 446 CD1 TYR A 31 -3.576 -0.229 -5.423 1.00 0.00 C ATOM 447 CD2 TYR A 31 -2.856 1.777 -4.335 1.00 0.00 C ATOM 448 CE1 TYR A 31 -3.132 0.262 -6.646 1.00 0.00 C ATOM 449 CE2 TYR A 31 -2.384 2.276 -5.549 1.00 0.00 C ATOM 450 CZ TYR A 31 -2.543 1.517 -6.707 1.00 0.00 C ATOM 451 OH TYR A 31 -2.164 1.988 -7.934 1.00 0.00 O ATOM 0 H TYR A 31 -5.928 1.921 -2.077 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.928 -0.523 -3.745 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.605 0.586 -2.125 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.664 -1.033 -2.794 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.044 -1.201 -5.383 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.776 2.385 -3.446 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.245 -0.330 -7.542 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.900 3.241 -5.591 1.00 0.00 H new ATOM 0 HH TYR A 31 -2.145 2.968 -7.917 1.00 0.00 H new ATOM 461 N GLY A 32 -6.435 -1.939 -1.771 1.00 0.00 N ATOM 462 CA GLY A 32 -7.229 -2.610 -0.742 1.00 0.00 C ATOM 463 C GLY A 32 -6.475 -2.654 0.581 1.00 0.00 C ATOM 464 O GLY A 32 -7.031 -2.346 1.637 1.00 0.00 O ATOM 0 H GLY A 32 -6.213 -2.515 -2.583 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.176 -2.087 -0.609 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.467 -3.624 -1.064 1.00 0.00 H new ATOM 468 N ASN A 33 -5.145 -2.713 0.463 1.00 0.00 N ATOM 469 CA ASN A 33 -4.288 -2.726 1.643 1.00 0.00 C ATOM 470 C ASN A 33 -2.824 -2.605 1.237 1.00 0.00 C ATOM 471 O ASN A 33 -2.496 -2.044 0.192 1.00 0.00 O ATOM 472 CB ASN A 33 -4.592 -3.922 2.542 1.00 0.00 C ATOM 473 CG ASN A 33 -4.233 -5.259 1.925 1.00 0.00 C ATOM 474 OD1 ASN A 33 -3.729 -5.328 0.793 1.00 0.00 O ATOM 475 ND2 ASN A 33 -4.533 -6.342 2.644 1.00 0.00 N ATOM 0 H ASN A 33 -4.648 -2.752 -0.427 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.507 -1.851 2.255 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -4.048 -3.807 3.479 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -5.654 -3.919 2.787 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -4.349 -7.272 2.267 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -4.946 -6.240 3.571 1.00 0.00 H new ATOM 482 N LYS A 34 -1.946 -2.970 2.167 1.00 0.00 N ATOM 483 CA LYS A 34 -0.514 -2.899 1.930 1.00 0.00 C ATOM 484 C LYS A 34 -0.092 -3.932 0.887 1.00 0.00 C ATOM 485 O LYS A 34 0.747 -3.649 0.030 1.00 0.00 O ATOM 486 CB LYS A 34 0.291 -3.131 3.210 1.00 0.00 C ATOM 487 CG LYS A 34 -0.158 -4.351 4.013 1.00 0.00 C ATOM 488 CD LYS A 34 0.830 -5.502 3.949 1.00 0.00 C ATOM 489 CE LYS A 34 1.768 -5.574 5.082 1.00 0.00 C ATOM 490 NZ LYS A 34 1.146 -6.150 6.281 1.00 0.00 N ATOM 0 H LYS A 34 -2.205 -3.317 3.091 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.304 -1.893 1.566 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.343 -3.247 2.950 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.215 -2.245 3.841 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.302 -4.061 5.054 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -1.125 -4.689 3.640 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.273 -6.438 3.896 1.00 0.00 H new ATOM 0 HD3 LYS A 34 1.403 -5.420 3.026 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.632 -6.175 4.799 1.00 0.00 H new ATOM 0 HE3 LYS A 34 2.136 -4.574 5.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 1.843 -6.181 7.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 0.337 -5.563 6.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 0.817 -7.114 6.072 1.00 0.00 H new ATOM 504 N CYS A 35 -0.951 -4.946 0.734 1.00 0.00 N ATOM 505 CA CYS A 35 -0.706 -5.990 -0.252 1.00 0.00 C ATOM 506 C CYS A 35 -0.903 -5.445 -1.664 1.00 0.00 C ATOM 507 O CYS A 35 -0.116 -5.733 -2.567 1.00 0.00 O ATOM 508 CB CYS A 35 -1.590 -7.208 0.007 1.00 0.00 C ATOM 509 SG CYS A 35 -1.022 -8.724 -0.799 1.00 0.00 S ATOM 0 H CYS A 35 -1.808 -5.061 1.274 1.00 0.00 H new ATOM 0 HA CYS A 35 0.330 -6.316 -0.159 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.645 -7.380 1.082 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.602 -6.987 -0.333 1.00 0.00 H new ATOM 514 N ASN A 36 -2.079 -4.868 -1.892 1.00 0.00 N ATOM 515 CA ASN A 36 -2.513 -4.518 -3.237 1.00 0.00 C ATOM 516 C ASN A 36 -2.018 -3.123 -3.615 1.00 0.00 C ATOM 517 O ASN A 36 -1.669 -2.879 -4.775 1.00 0.00 O ATOM 518 CB ASN A 36 -4.017 -4.713 -3.414 1.00 0.00 C ATOM 519 CG ASN A 36 -4.440 -6.171 -3.370 1.00 0.00 C ATOM 520 OD1 ASN A 36 -4.612 -6.812 -4.417 1.00 0.00 O ATOM 521 ND2 ASN A 36 -4.488 -6.733 -2.162 1.00 0.00 N ATOM 0 H ASN A 36 -2.749 -4.633 -1.159 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.054 -5.207 -3.946 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -4.542 -4.165 -2.632 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -4.323 -4.281 -4.367 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -4.673 -7.732 -2.071 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -4.340 -6.164 -1.329 1.00 0.00 H new ATOM 528 N PHE A 37 -1.693 -2.343 -2.592 1.00 0.00 N ATOM 529 CA PHE A 37 -0.847 -1.151 -2.770 1.00 0.00 C ATOM 530 C PHE A 37 0.522 -1.573 -3.280 1.00 0.00 C ATOM 531 O PHE A 37 0.975 -1.115 -4.332 1.00 0.00 O ATOM 532 CB PHE A 37 -0.761 -0.290 -1.504 1.00 0.00 C ATOM 533 CG PHE A 37 0.267 0.808 -1.521 1.00 0.00 C ATOM 534 CD1 PHE A 37 0.171 1.757 -2.541 1.00 0.00 C ATOM 535 CD2 PHE A 37 1.381 0.818 -0.680 1.00 0.00 C ATOM 536 CE1 PHE A 37 1.161 2.709 -2.727 1.00 0.00 C ATOM 537 CE2 PHE A 37 2.389 1.775 -0.846 1.00 0.00 C ATOM 538 CZ PHE A 37 2.310 2.666 -1.932 1.00 0.00 C ATOM 0 H PHE A 37 -1.996 -2.506 -1.632 1.00 0.00 H new ATOM 0 HA PHE A 37 -1.314 -0.509 -3.517 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -1.739 0.158 -1.326 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -0.551 -0.944 -0.658 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -0.688 1.749 -3.195 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.466 0.081 0.105 1.00 0.00 H new ATOM 0 HE1 PHE A 37 1.046 3.476 -3.478 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.214 1.829 -0.151 1.00 0.00 H new ATOM 0 HZ PHE A 37 3.141 3.320 -2.152 1.00 0.00 H new ATOM 548 N CYS A 38 1.236 -2.350 -2.469 1.00 0.00 N ATOM 549 CA CYS A 38 2.669 -2.543 -2.674 1.00 0.00 C ATOM 550 C CYS A 38 2.919 -3.448 -3.874 1.00 0.00 C ATOM 551 O CYS A 38 3.909 -3.285 -4.591 1.00 0.00 O ATOM 552 CB CYS A 38 3.343 -3.076 -1.414 1.00 0.00 C ATOM 553 SG CYS A 38 3.600 -1.825 -0.127 1.00 0.00 S ATOM 0 H CYS A 38 0.850 -2.853 -1.670 1.00 0.00 H new ATOM 0 HA CYS A 38 3.118 -1.573 -2.888 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.737 -3.884 -1.004 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.307 -3.507 -1.685 1.00 0.00 H new ATOM 558 N ASN A 39 1.921 -4.264 -4.196 1.00 0.00 N ATOM 559 CA ASN A 39 1.929 -5.025 -5.438 1.00 0.00 C ATOM 560 C ASN A 39 1.941 -4.079 -6.638 1.00 0.00 C ATOM 561 O ASN A 39 2.560 -4.374 -7.662 1.00 0.00 O ATOM 562 CB ASN A 39 0.811 -6.062 -5.474 1.00 0.00 C ATOM 563 CG ASN A 39 1.259 -7.445 -5.031 1.00 0.00 C ATOM 564 OD1 ASN A 39 1.001 -8.441 -5.726 1.00 0.00 O ATOM 565 ND2 ASN A 39 1.756 -7.534 -3.798 1.00 0.00 N ATOM 0 H ASN A 39 1.097 -4.415 -3.614 1.00 0.00 H new ATOM 0 HA ASN A 39 2.849 -5.607 -5.493 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -0.005 -5.729 -4.832 1.00 0.00 H new ATOM 0 HB3 ASN A 39 0.414 -6.123 -6.487 1.00 0.00 H new ATOM 0 HD21 ASN A 39 1.940 -8.449 -3.387 1.00 0.00 H new ATOM 0 HD22 ASN A 39 1.952 -6.687 -3.265 1.00 0.00 H new ATOM 572 N ALA A 40 1.038 -3.104 -6.596 1.00 0.00 N ATOM 573 CA ALA A 40 0.803 -2.235 -7.741 1.00 0.00 C ATOM 574 C ALA A 40 1.976 -1.270 -7.918 1.00 0.00 C ATOM 575 O ALA A 40 2.382 -0.982 -9.045 1.00 0.00 O ATOM 576 CB ALA A 40 -0.510 -1.479 -7.574 1.00 0.00 C ATOM 0 H ALA A 40 0.459 -2.897 -5.782 1.00 0.00 H new ATOM 0 HA ALA A 40 0.726 -2.846 -8.640 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.671 -0.834 -8.438 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.332 -2.190 -7.494 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.467 -0.871 -6.670 1.00 0.00 H new ATOM 582 N VAL A 41 2.719 -1.095 -6.826 1.00 0.00 N ATOM 583 CA VAL A 41 3.977 -0.364 -6.866 1.00 0.00 C ATOM 584 C VAL A 41 5.056 -1.197 -7.551 1.00 0.00 C ATOM 585 O VAL A 41 5.800 -0.698 -8.396 1.00 0.00 O ATOM 586 CB VAL A 41 4.373 0.099 -5.447 1.00 0.00 C ATOM 587 CG1 VAL A 41 5.719 0.813 -5.420 1.00 0.00 C ATOM 588 CG2 VAL A 41 3.290 0.959 -4.816 1.00 0.00 C ATOM 0 H VAL A 41 2.468 -1.451 -5.904 1.00 0.00 H new ATOM 0 HA VAL A 41 3.857 0.538 -7.466 1.00 0.00 H new ATOM 0 HB VAL A 41 4.478 -0.806 -4.848 1.00 0.00 H new ATOM 0 HG11 VAL A 41 5.949 1.117 -4.399 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.496 0.139 -5.782 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.676 1.694 -6.060 1.00 0.00 H new ATOM 0 HG21 VAL A 41 3.604 1.266 -3.818 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.122 1.843 -5.432 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.366 0.386 -4.745 1.00 0.00 H new ATOM 598 N VAL A 42 5.263 -2.399 -7.022 1.00 0.00 N ATOM 599 CA VAL A 42 6.376 -3.237 -7.452 1.00 0.00 C ATOM 600 C VAL A 42 6.153 -3.755 -8.863 1.00 0.00 C ATOM 601 O VAL A 42 7.104 -4.025 -9.601 1.00 0.00 O ATOM 602 CB VAL A 42 6.631 -4.349 -6.412 1.00 0.00 C ATOM 603 CG1 VAL A 42 5.374 -5.144 -6.086 1.00 0.00 C ATOM 604 CG2 VAL A 42 7.762 -5.270 -6.837 1.00 0.00 C ATOM 0 H VAL A 42 4.677 -2.813 -6.297 1.00 0.00 H new ATOM 0 HA VAL A 42 7.288 -2.642 -7.501 1.00 0.00 H new ATOM 0 HB VAL A 42 6.936 -3.843 -5.496 1.00 0.00 H new ATOM 0 HG11 VAL A 42 5.610 -5.912 -5.350 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.615 -4.475 -5.681 1.00 0.00 H new ATOM 0 HG13 VAL A 42 4.996 -5.615 -6.993 1.00 0.00 H new ATOM 0 HG21 VAL A 42 7.910 -6.039 -6.078 1.00 0.00 H new ATOM 0 HG22 VAL A 42 7.510 -5.741 -7.787 1.00 0.00 H new ATOM 0 HG23 VAL A 42 8.679 -4.692 -6.951 1.00 0.00 H new ATOM 614 N GLU A 43 4.891 -3.774 -9.279 1.00 0.00 N ATOM 615 CA GLU A 43 4.544 -4.109 -10.652 1.00 0.00 C ATOM 616 C GLU A 43 4.834 -2.931 -11.578 1.00 0.00 C ATOM 617 O GLU A 43 4.889 -3.088 -12.798 1.00 0.00 O ATOM 618 CB GLU A 43 3.053 -4.475 -10.673 1.00 0.00 C ATOM 619 CG GLU A 43 2.221 -4.403 -11.820 1.00 0.00 C ATOM 620 CD GLU A 43 2.787 -4.918 -13.110 1.00 0.00 C ATOM 621 OE1 GLU A 43 2.952 -6.158 -13.091 1.00 0.00 O ATOM 622 OE2 GLU A 43 2.954 -4.233 -14.104 1.00 0.00 O ATOM 0 H GLU A 43 4.092 -3.561 -8.682 1.00 0.00 H new ATOM 0 HA GLU A 43 5.141 -4.949 -11.007 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.991 -5.504 -10.320 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.579 -3.849 -9.917 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.305 -4.955 -11.608 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.938 -3.361 -11.967 1.00 0.00 H new ATOM 629 N SER A 44 4.748 -1.730 -11.009 1.00 0.00 N ATOM 630 CA SER A 44 4.745 -0.508 -11.802 1.00 0.00 C ATOM 631 C SER A 44 6.143 0.102 -11.856 1.00 0.00 C ATOM 632 O SER A 44 6.310 1.245 -12.289 1.00 0.00 O ATOM 633 CB SER A 44 3.726 0.498 -11.285 1.00 0.00 C ATOM 634 OG SER A 44 4.202 1.176 -10.137 1.00 0.00 O ATOM 0 H SER A 44 4.680 -1.580 -10.002 1.00 0.00 H new ATOM 0 HA SER A 44 4.448 -0.773 -12.817 1.00 0.00 H new ATOM 0 HB2 SER A 44 3.498 1.222 -12.068 1.00 0.00 H new ATOM 0 HB3 SER A 44 2.795 -0.016 -11.045 1.00 0.00 H new ATOM 0 HG SER A 44 4.505 2.073 -10.389 1.00 0.00 H new ATOM 640 N ASN A 45 7.148 -0.749 -11.668 1.00 0.00 N ATOM 641 CA ASN A 45 8.519 -0.405 -12.032 1.00 0.00 C ATOM 642 C ASN A 45 8.993 0.806 -11.240 1.00 0.00 C ATOM 643 O ASN A 45 9.525 1.765 -11.798 1.00 0.00 O ATOM 644 CB ASN A 45 8.679 -0.269 -13.544 1.00 0.00 C ATOM 645 CG ASN A 45 8.299 -1.526 -14.303 1.00 0.00 C ATOM 646 OD1 ASN A 45 8.684 -2.640 -13.918 1.00 0.00 O ATOM 647 ND2 ASN A 45 7.599 -1.350 -15.424 1.00 0.00 N ATOM 0 H ASN A 45 7.039 -1.680 -11.266 1.00 0.00 H new ATOM 0 HA ASN A 45 9.180 -1.225 -11.753 1.00 0.00 H new ATOM 0 HB2 ASN A 45 8.063 0.559 -13.895 1.00 0.00 H new ATOM 0 HB3 ASN A 45 9.714 -0.015 -13.771 1.00 0.00 H new ATOM 0 HD21 ASN A 45 7.358 -2.152 -16.006 1.00 0.00 H new ATOM 0 HD22 ASN A 45 7.304 -0.413 -15.699 1.00 0.00 H new ATOM 654 N GLY A 46 8.572 0.853 -9.975 1.00 0.00 N ATOM 655 CA GLY A 46 8.973 1.938 -9.089 1.00 0.00 C ATOM 656 C GLY A 46 8.468 3.274 -9.618 1.00 0.00 C ATOM 657 O GLY A 46 9.057 4.324 -9.357 1.00 0.00 O ATOM 0 H GLY A 46 7.960 0.158 -9.548 1.00 0.00 H new ATOM 0 HA2 GLY A 46 8.577 1.763 -8.089 1.00 0.00 H new ATOM 0 HA3 GLY A 46 10.059 1.962 -9.002 1.00 0.00 H new ATOM 661 N THR A 47 7.273 3.242 -10.200 1.00 0.00 N ATOM 662 CA THR A 47 6.586 4.463 -10.599 1.00 0.00 C ATOM 663 C THR A 47 5.652 4.936 -9.490 1.00 0.00 C ATOM 664 O THR A 47 5.483 6.137 -9.276 1.00 0.00 O ATOM 665 CB THR A 47 5.788 4.265 -11.955 1.00 0.00 C ATOM 666 OG1 THR A 47 4.771 3.250 -11.680 1.00 0.00 O ATOM 667 CG2 THR A 47 6.672 3.887 -13.142 1.00 0.00 C ATOM 0 H THR A 47 6.762 2.384 -10.405 1.00 0.00 H new ATOM 0 HA THR A 47 7.342 5.229 -10.770 1.00 0.00 H new ATOM 0 HB THR A 47 5.340 5.210 -12.263 1.00 0.00 H new ATOM 0 HG1 THR A 47 5.041 2.399 -12.083 1.00 0.00 H new ATOM 0 HG21 THR A 47 6.055 3.769 -14.032 1.00 0.00 H new ATOM 0 HG22 THR A 47 7.408 4.673 -13.312 1.00 0.00 H new ATOM 0 HG23 THR A 47 7.185 2.949 -12.929 1.00 0.00 H new ATOM 675 N LEU A 48 4.912 3.988 -8.923 1.00 0.00 N ATOM 676 CA LEU A 48 3.790 4.320 -8.049 1.00 0.00 C ATOM 677 C LEU A 48 4.257 4.403 -6.601 1.00 0.00 C ATOM 678 O LEU A 48 5.137 3.658 -6.173 1.00 0.00 O ATOM 679 CB LEU A 48 2.692 3.270 -8.289 1.00 0.00 C ATOM 680 CG LEU A 48 1.593 3.183 -7.244 1.00 0.00 C ATOM 681 CD1 LEU A 48 0.552 4.272 -7.455 1.00 0.00 C ATOM 682 CD2 LEU A 48 0.942 1.807 -7.334 1.00 0.00 C ATOM 0 H LEU A 48 5.067 2.988 -9.052 1.00 0.00 H new ATOM 0 HA LEU A 48 3.375 5.303 -8.274 1.00 0.00 H new ATOM 0 HB2 LEU A 48 2.229 3.476 -9.254 1.00 0.00 H new ATOM 0 HB3 LEU A 48 3.167 2.292 -8.366 1.00 0.00 H new ATOM 0 HG LEU A 48 2.026 3.327 -6.254 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -0.223 4.187 -6.693 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.028 5.250 -7.380 1.00 0.00 H new ATOM 0 HD13 LEU A 48 0.104 4.161 -8.443 1.00 0.00 H new ATOM 0 HD21 LEU A 48 0.150 1.730 -6.589 1.00 0.00 H new ATOM 0 HD22 LEU A 48 0.519 1.669 -8.329 1.00 0.00 H new ATOM 0 HD23 LEU A 48 1.691 1.037 -7.149 1.00 0.00 H new ATOM 694 N THR A 49 3.718 5.383 -5.879 1.00 0.00 N ATOM 695 CA THR A 49 4.247 5.727 -4.563 1.00 0.00 C ATOM 696 C THR A 49 3.127 6.192 -3.641 1.00 0.00 C ATOM 697 O THR A 49 1.986 6.371 -4.064 1.00 0.00 O ATOM 698 CB THR A 49 5.382 6.831 -4.668 1.00 0.00 C ATOM 699 OG1 THR A 49 4.732 8.100 -4.915 1.00 0.00 O ATOM 700 CG2 THR A 49 6.488 6.492 -5.669 1.00 0.00 C ATOM 0 H THR A 49 2.923 5.947 -6.180 1.00 0.00 H new ATOM 0 HA THR A 49 4.696 4.829 -4.138 1.00 0.00 H new ATOM 0 HB THR A 49 5.930 6.881 -3.727 1.00 0.00 H new ATOM 0 HG1 THR A 49 5.408 8.806 -4.984 1.00 0.00 H new ATOM 0 HG21 THR A 49 7.225 7.295 -5.683 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.972 5.560 -5.375 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.056 6.379 -6.664 1.00 0.00 H new ATOM 708 N LEU A 50 3.443 6.267 -2.349 1.00 0.00 N ATOM 709 CA LEU A 50 2.397 6.366 -1.326 1.00 0.00 C ATOM 710 C LEU A 50 2.163 7.822 -0.956 1.00 0.00 C ATOM 711 O LEU A 50 3.084 8.545 -0.579 1.00 0.00 O ATOM 712 CB LEU A 50 2.830 5.479 -0.148 1.00 0.00 C ATOM 713 CG LEU A 50 1.811 5.184 0.929 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.519 4.630 0.341 1.00 0.00 C ATOM 715 CD2 LEU A 50 2.406 4.166 1.901 1.00 0.00 C ATOM 0 H LEU A 50 4.397 6.262 -1.988 1.00 0.00 H new ATOM 0 HA LEU A 50 1.432 6.007 -1.684 1.00 0.00 H new ATOM 0 HB2 LEU A 50 3.172 4.527 -0.554 1.00 0.00 H new ATOM 0 HB3 LEU A 50 3.691 5.950 0.326 1.00 0.00 H new ATOM 0 HG LEU A 50 1.571 6.114 1.444 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -0.190 4.430 1.144 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.091 5.359 -0.348 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.731 3.705 -0.195 1.00 0.00 H new ATOM 0 HD21 LEU A 50 1.681 3.944 2.684 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.652 3.250 1.363 1.00 0.00 H new ATOM 0 HD23 LEU A 50 3.310 4.577 2.350 1.00 0.00 H new ATOM 727 N SER A 51 0.943 8.288 -1.228 1.00 0.00 N ATOM 728 CA SER A 51 0.554 9.641 -0.849 1.00 0.00 C ATOM 729 C SER A 51 0.156 9.681 0.625 1.00 0.00 C ATOM 730 O SER A 51 0.626 10.530 1.382 1.00 0.00 O ATOM 731 CB SER A 51 -0.566 10.168 -1.736 1.00 0.00 C ATOM 732 OG SER A 51 -0.829 11.536 -1.485 1.00 0.00 O ATOM 0 H SER A 51 0.217 7.753 -1.704 1.00 0.00 H new ATOM 0 HA SER A 51 1.413 10.296 -0.994 1.00 0.00 H new ATOM 0 HB2 SER A 51 -0.295 10.035 -2.783 1.00 0.00 H new ATOM 0 HB3 SER A 51 -1.471 9.585 -1.565 1.00 0.00 H new ATOM 0 HG SER A 51 -1.552 11.843 -2.072 1.00 0.00 H new ATOM 738 N HIS A 52 -0.432 8.569 1.072 1.00 0.00 N ATOM 739 CA HIS A 52 -0.806 8.424 2.471 1.00 0.00 C ATOM 740 C HIS A 52 -1.459 7.062 2.708 1.00 0.00 C ATOM 741 O HIS A 52 -2.213 6.574 1.863 1.00 0.00 O ATOM 742 CB HIS A 52 -1.769 9.530 2.974 1.00 0.00 C ATOM 743 CG HIS A 52 -3.019 9.614 2.139 1.00 0.00 C ATOM 744 ND1 HIS A 52 -4.284 9.407 2.629 1.00 0.00 N ATOM 745 CD2 HIS A 52 -3.141 9.630 0.787 1.00 0.00 C ATOM 746 CE1 HIS A 52 -5.130 9.292 1.617 1.00 0.00 C ATOM 747 NE2 HIS A 52 -4.468 9.458 0.494 1.00 0.00 N ATOM 0 H HIS A 52 -0.656 7.764 0.487 1.00 0.00 H new ATOM 0 HA HIS A 52 0.122 8.515 3.036 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -2.039 9.331 4.011 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.257 10.492 2.957 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -4.533 9.351 3.617 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -2.340 9.755 0.074 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -6.188 9.095 1.701 1.00 0.00 H new ATOM 756 N PHE A 53 -1.386 6.606 3.957 1.00 0.00 N ATOM 757 CA PHE A 53 -2.292 5.562 4.440 1.00 0.00 C ATOM 758 C PHE A 53 -3.732 6.062 4.392 1.00 0.00 C ATOM 759 O PHE A 53 -4.000 7.168 3.918 1.00 0.00 O ATOM 760 CB PHE A 53 -1.969 5.089 5.878 1.00 0.00 C ATOM 761 CG PHE A 53 -0.583 4.518 6.002 1.00 0.00 C ATOM 762 CD1 PHE A 53 0.569 5.247 5.703 1.00 0.00 C ATOM 763 CD2 PHE A 53 -0.462 3.281 6.644 1.00 0.00 C ATOM 764 CE1 PHE A 53 1.836 4.733 6.003 1.00 0.00 C ATOM 765 CE2 PHE A 53 0.783 2.724 6.886 1.00 0.00 C ATOM 766 CZ PHE A 53 1.934 3.456 6.581 1.00 0.00 C ATOM 0 H PHE A 53 -0.715 6.939 4.649 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.156 4.706 3.779 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.075 5.929 6.565 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.697 4.336 6.181 1.00 0.00 H new ATOM 0 HD1 PHE A 53 0.482 6.217 5.236 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.351 2.753 6.955 1.00 0.00 H new ATOM 0 HE1 PHE A 53 2.725 5.309 5.793 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.864 1.733 7.307 1.00 0.00 H new ATOM 0 HZ PHE A 53 2.907 3.037 6.791 1.00 0.00 H new ATOM 776 N GLY A 54 -4.661 5.154 4.671 1.00 0.00 N ATOM 777 CA GLY A 54 -6.077 5.414 4.445 1.00 0.00 C ATOM 778 C GLY A 54 -6.346 5.683 2.972 1.00 0.00 C ATOM 779 O GLY A 54 -5.463 5.559 2.125 1.00 0.00 O ATOM 0 H GLY A 54 -4.458 4.231 5.054 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.666 4.559 4.777 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -6.394 6.270 5.040 1.00 0.00 H new ATOM 783 N LYS A 55 -7.609 5.964 2.664 1.00 0.00 N ATOM 784 CA LYS A 55 -8.023 6.208 1.292 1.00 0.00 C ATOM 785 C LYS A 55 -8.201 7.701 1.044 1.00 0.00 C ATOM 786 O LYS A 55 -8.334 8.495 1.971 1.00 0.00 O ATOM 787 CB LYS A 55 -9.327 5.487 0.945 1.00 0.00 C ATOM 788 CG LYS A 55 -10.274 5.297 2.128 1.00 0.00 C ATOM 789 CD LYS A 55 -10.852 6.600 2.647 1.00 0.00 C ATOM 790 CE LYS A 55 -10.608 6.857 4.079 1.00 0.00 C ATOM 791 NZ LYS A 55 -10.058 8.198 4.314 1.00 0.00 N ATOM 0 H LYS A 55 -8.362 6.028 3.349 1.00 0.00 H new ATOM 0 HA LYS A 55 -7.233 5.815 0.652 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -9.844 6.050 0.168 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -9.088 4.510 0.526 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -11.090 4.639 1.830 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -9.740 4.797 2.936 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -10.434 7.423 2.068 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -11.928 6.600 2.470 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -11.542 6.747 4.631 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -9.917 6.109 4.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -9.564 8.215 5.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -9.389 8.437 3.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -10.831 8.893 4.326 1.00 0.00 H new ATOM 805 N CYS A 56 -8.225 8.067 -0.235 1.00 0.00 N ATOM 806 CA CYS A 56 -8.217 9.473 -0.619 1.00 0.00 C ATOM 807 C CYS A 56 -9.469 10.173 -0.096 1.00 0.00 C ATOM 808 O CYS A 56 -9.355 11.161 0.644 1.00 0.00 O ATOM 809 CB CYS A 56 -8.081 9.629 -2.132 1.00 0.00 C ATOM 810 SG CYS A 56 -6.403 9.369 -2.759 1.00 0.00 S ATOM 811 OXT CYS A 56 -10.577 9.634 -0.243 1.00 0.00 O ATOM 0 H CYS A 56 -8.250 7.413 -1.017 1.00 0.00 H new ATOM 0 HA CYS A 56 -7.348 9.950 -0.165 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -8.752 8.923 -2.620 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -8.411 10.629 -2.414 1.00 0.00 H new