USER MOD reduce.3.24.130724 H: found=0, std=0, add=382, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 373 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 26 CYS SG : rot 152:sc=6.63e-05 USER MOD Set 1.2: A 29 CYS SG : rot 125:sc= 0.907 USER MOD Set 1.3: A 55 CYS SG : rot -40:sc= 0.0715 USER MOD Set 1.4: A 58 CYS SG : rot -50:sc= -1.84 USER MOD Set 2.1: A 16 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 21 ASN : amide:sc= -6.69! C(o=-6.7!,f=-9.7!) USER MOD Set 3.1: A 9 CYS SG : rot 143:sc= 0.812 USER MOD Set 3.2: A 12 CYS SG : rot -43:sc= -0.888 USER MOD Set 3.3: A 23 MET CE :methyl -149:sc= -0.167 (180deg=-0.52) USER MOD Set 3.4: A 34 HIS : no HD1:sc= 0.191 K(o=-1.3,f=-6) USER MOD Set 3.5: A 37 CYS SG : rot 130:sc= -1.29 USER MOD Set 4.1: A 10 THR OG1 : rot -79:sc= 0.145 USER MOD Set 4.2: A 31 GLN : amide:sc= 0.6 K(o=0.74,f=-0.73) USER MOD Set 4.3: A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.0421 K(o=-0.042,f=-1.6!) USER MOD Single : A 17 SER OG : rot 40:sc= 0.8 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= -1.32 K(o=-1.3,f=-6.3!) USER MOD Single : A 38 HIS : no HE2:sc= 0.742 K(o=0.74,f=-9.4!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 HIS : no HD1:sc= -0.251 X(o=-0.25,f=-0.032) USER MOD Single : A 44 SER OG : rot 180:sc=-0.00035 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -12.560 -0.779 -3.763 1.00 0.00 N ATOM 60 CA GLY A 7 -11.116 -0.853 -3.881 1.00 0.00 C ATOM 61 C GLY A 7 -10.674 -1.579 -5.136 1.00 0.00 C ATOM 62 O GLY A 7 -10.214 -2.719 -5.074 1.00 0.00 O ATOM 0 HA2 GLY A 7 -10.702 0.156 -3.884 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.709 -1.362 -3.008 1.00 0.00 H new ATOM 66 N VAL A 8 -10.814 -0.917 -6.281 1.00 0.00 N ATOM 67 CA VAL A 8 -10.426 -1.507 -7.557 1.00 0.00 C ATOM 68 C VAL A 8 -9.102 -0.932 -8.047 1.00 0.00 C ATOM 69 O VAL A 8 -8.682 0.143 -7.618 1.00 0.00 O ATOM 70 CB VAL A 8 -11.504 -1.275 -8.633 1.00 0.00 C ATOM 71 CG1 VAL A 8 -11.462 -2.381 -9.677 1.00 0.00 C ATOM 72 CG2 VAL A 8 -12.882 -1.185 -7.995 1.00 0.00 C ATOM 0 H VAL A 8 -11.193 0.027 -6.351 1.00 0.00 H new ATOM 0 HA VAL A 8 -10.314 -2.578 -7.391 1.00 0.00 H new ATOM 0 HB VAL A 8 -11.297 -0.328 -9.132 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -12.230 -2.201 -10.429 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -10.482 -2.393 -10.155 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -11.643 -3.342 -9.196 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -13.631 -1.021 -8.769 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -13.101 -2.114 -7.469 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -12.902 -0.355 -7.289 1.00 0.00 H new ATOM 82 N CYS A 9 -8.448 -1.656 -8.950 1.00 0.00 N ATOM 83 CA CYS A 9 -7.170 -1.219 -9.501 1.00 0.00 C ATOM 84 C CYS A 9 -7.289 0.174 -10.113 1.00 0.00 C ATOM 85 O CYS A 9 -8.392 0.685 -10.311 1.00 0.00 O ATOM 86 CB CYS A 9 -6.680 -2.212 -10.556 1.00 0.00 C ATOM 87 SG CYS A 9 -4.907 -2.068 -10.946 1.00 0.00 S ATOM 0 H CYS A 9 -8.782 -2.548 -9.316 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.446 -1.178 -8.687 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -6.883 -3.225 -10.208 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.255 -2.067 -11.471 1.00 0.00 H new ATOM 0 HG CYS A 9 -4.411 -3.252 -11.152 1.00 0.00 H new ATOM 92 N THR A 10 -6.146 0.782 -10.411 1.00 0.00 N ATOM 93 CA THR A 10 -6.121 2.115 -11.000 1.00 0.00 C ATOM 94 C THR A 10 -5.547 2.082 -12.412 1.00 0.00 C ATOM 95 O THR A 10 -5.588 3.080 -13.132 1.00 0.00 O ATOM 96 CB THR A 10 -5.292 3.092 -10.144 1.00 0.00 C ATOM 97 OG1 THR A 10 -5.726 3.038 -8.781 1.00 0.00 O ATOM 98 CG2 THR A 10 -5.422 4.514 -10.667 1.00 0.00 C ATOM 0 H THR A 10 -5.225 0.373 -10.254 1.00 0.00 H new ATOM 0 HA THR A 10 -7.153 2.463 -11.038 1.00 0.00 H new ATOM 0 HB THR A 10 -4.245 2.794 -10.204 1.00 0.00 H new ATOM 0 HG1 THR A 10 -6.551 3.557 -8.679 1.00 0.00 H new ATOM 0 HG21 THR A 10 -4.828 5.185 -10.047 1.00 0.00 H new ATOM 0 HG22 THR A 10 -5.063 4.558 -11.695 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.468 4.820 -10.634 1.00 0.00 H new ATOM 106 N ILE A 11 -5.013 0.930 -12.802 1.00 0.00 N ATOM 107 CA ILE A 11 -4.433 0.767 -14.129 1.00 0.00 C ATOM 108 C ILE A 11 -5.401 0.056 -15.069 1.00 0.00 C ATOM 109 O ILE A 11 -5.622 0.495 -16.198 1.00 0.00 O ATOM 110 CB ILE A 11 -3.114 -0.026 -14.074 1.00 0.00 C ATOM 111 CG1 ILE A 11 -2.095 0.698 -13.191 1.00 0.00 C ATOM 112 CG2 ILE A 11 -2.559 -0.229 -15.475 1.00 0.00 C ATOM 113 CD1 ILE A 11 -2.208 0.344 -11.724 1.00 0.00 C ATOM 0 H ILE A 11 -4.970 0.095 -12.218 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.230 1.768 -14.509 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.314 -1.005 -13.638 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.090 0.458 -13.538 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.224 1.774 -13.308 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.627 -0.791 -15.419 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.281 -0.782 -16.076 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.371 0.741 -15.936 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.456 0.894 -11.158 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.201 0.610 -11.361 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.049 -0.727 -11.595 1.00 0.00 H new ATOM 125 N CYS A 12 -5.978 -1.043 -14.595 1.00 0.00 N ATOM 126 CA CYS A 12 -6.924 -1.815 -15.391 1.00 0.00 C ATOM 127 C CYS A 12 -8.328 -1.733 -14.798 1.00 0.00 C ATOM 128 O CYS A 12 -9.307 -2.103 -15.445 1.00 0.00 O ATOM 129 CB CYS A 12 -6.478 -3.276 -15.476 1.00 0.00 C ATOM 130 SG CYS A 12 -6.442 -4.137 -13.871 1.00 0.00 S ATOM 0 H CYS A 12 -5.807 -1.419 -13.663 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.948 -1.391 -16.395 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.149 -3.811 -16.148 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.483 -3.316 -15.920 1.00 0.00 H new ATOM 0 HG CYS A 12 -5.912 -3.360 -12.974 1.00 0.00 H new ATOM 135 N GLN A 13 -8.415 -1.247 -13.565 1.00 0.00 N ATOM 136 CA GLN A 13 -9.699 -1.117 -12.885 1.00 0.00 C ATOM 137 C GLN A 13 -10.363 -2.479 -12.711 1.00 0.00 C ATOM 138 O GLN A 13 -11.503 -2.682 -13.127 1.00 0.00 O ATOM 139 CB GLN A 13 -10.622 -0.183 -13.667 1.00 0.00 C ATOM 140 CG GLN A 13 -10.235 1.284 -13.562 1.00 0.00 C ATOM 141 CD GLN A 13 -10.688 1.915 -12.260 1.00 0.00 C ATOM 142 OE1 GLN A 13 -11.624 1.437 -11.618 1.00 0.00 O ATOM 143 NE2 GLN A 13 -10.024 2.994 -11.863 1.00 0.00 N ATOM 0 H GLN A 13 -7.613 -0.937 -13.016 1.00 0.00 H new ATOM 0 HA GLN A 13 -9.517 -0.693 -11.898 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -10.618 -0.477 -14.717 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -11.643 -0.308 -13.305 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -9.153 1.377 -13.649 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -10.671 1.832 -14.398 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -9.255 3.356 -12.427 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -10.283 3.461 -10.994 1.00 0.00 H new ATOM 152 N GLU A 14 -9.641 -3.410 -12.094 1.00 0.00 N ATOM 153 CA GLU A 14 -10.161 -4.753 -11.867 1.00 0.00 C ATOM 154 C GLU A 14 -10.026 -5.148 -10.399 1.00 0.00 C ATOM 155 O GLU A 14 -9.013 -4.863 -9.760 1.00 0.00 O ATOM 156 CB GLU A 14 -9.425 -5.764 -12.748 1.00 0.00 C ATOM 157 CG GLU A 14 -9.884 -5.757 -14.196 1.00 0.00 C ATOM 158 CD GLU A 14 -11.223 -6.442 -14.388 1.00 0.00 C ATOM 159 OE1 GLU A 14 -12.168 -6.116 -13.639 1.00 0.00 O ATOM 160 OE2 GLU A 14 -11.326 -7.304 -15.285 1.00 0.00 O ATOM 0 H GLU A 14 -8.695 -3.259 -11.743 1.00 0.00 H new ATOM 0 HA GLU A 14 -11.219 -4.755 -12.130 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.356 -5.553 -12.713 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -9.566 -6.763 -12.336 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -9.954 -4.727 -14.546 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -9.135 -6.253 -14.813 1.00 0.00 H new ATOM 167 N GLU A 15 -11.054 -5.805 -9.872 1.00 0.00 N ATOM 168 CA GLU A 15 -11.050 -6.237 -8.479 1.00 0.00 C ATOM 169 C GLU A 15 -10.306 -7.560 -8.322 1.00 0.00 C ATOM 170 O GLU A 15 -9.711 -7.830 -7.279 1.00 0.00 O ATOM 171 CB GLU A 15 -12.483 -6.381 -7.963 1.00 0.00 C ATOM 172 CG GLU A 15 -13.093 -5.073 -7.487 1.00 0.00 C ATOM 173 CD GLU A 15 -14.596 -5.162 -7.305 1.00 0.00 C ATOM 174 OE1 GLU A 15 -15.037 -5.644 -6.241 1.00 0.00 O ATOM 175 OE2 GLU A 15 -15.331 -4.750 -8.227 1.00 0.00 O ATOM 0 H GLU A 15 -11.899 -6.050 -10.388 1.00 0.00 H new ATOM 0 HA GLU A 15 -10.534 -5.478 -7.891 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -13.106 -6.795 -8.756 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -12.494 -7.097 -7.142 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -12.633 -4.785 -6.542 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -12.864 -4.287 -8.206 1.00 0.00 H new ATOM 182 N TYR A 16 -10.346 -8.382 -9.365 1.00 0.00 N ATOM 183 CA TYR A 16 -9.679 -9.678 -9.344 1.00 0.00 C ATOM 184 C TYR A 16 -8.194 -9.521 -9.029 1.00 0.00 C ATOM 185 O TYR A 16 -7.473 -8.807 -9.725 1.00 0.00 O ATOM 186 CB TYR A 16 -9.855 -10.389 -10.687 1.00 0.00 C ATOM 187 CG TYR A 16 -8.752 -10.093 -11.677 1.00 0.00 C ATOM 188 CD1 TYR A 16 -7.480 -10.627 -11.510 1.00 0.00 C ATOM 189 CD2 TYR A 16 -8.981 -9.279 -12.780 1.00 0.00 C ATOM 190 CE1 TYR A 16 -6.468 -10.359 -12.412 1.00 0.00 C ATOM 191 CE2 TYR A 16 -7.976 -9.007 -13.688 1.00 0.00 C ATOM 192 CZ TYR A 16 -6.721 -9.549 -13.500 1.00 0.00 C ATOM 193 OH TYR A 16 -5.717 -9.279 -14.401 1.00 0.00 O ATOM 0 H TYR A 16 -10.834 -8.173 -10.236 1.00 0.00 H new ATOM 0 HA TYR A 16 -10.137 -10.281 -8.560 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -9.900 -11.465 -10.516 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.810 -10.095 -11.122 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -7.279 -11.263 -10.660 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -9.962 -8.852 -12.930 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -5.485 -10.781 -12.266 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -8.172 -8.373 -14.541 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.061 -8.694 -15.108 1.00 0.00 H new ATOM 203 N SER A 17 -7.745 -10.196 -7.976 1.00 0.00 N ATOM 204 CA SER A 17 -6.347 -10.130 -7.566 1.00 0.00 C ATOM 205 C SER A 17 -5.803 -11.523 -7.265 1.00 0.00 C ATOM 206 O SER A 17 -6.033 -12.072 -6.188 1.00 0.00 O ATOM 207 CB SER A 17 -6.196 -9.235 -6.334 1.00 0.00 C ATOM 208 OG SER A 17 -6.975 -9.718 -5.254 1.00 0.00 O ATOM 0 H SER A 17 -8.328 -10.795 -7.391 1.00 0.00 H new ATOM 0 HA SER A 17 -5.773 -9.704 -8.389 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.148 -9.191 -6.039 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.501 -8.218 -6.580 1.00 0.00 H new ATOM 0 HG SER A 17 -6.924 -10.696 -5.226 1.00 0.00 H new ATOM 214 N GLU A 18 -5.080 -12.090 -8.226 1.00 0.00 N ATOM 215 CA GLU A 18 -4.503 -13.419 -8.065 1.00 0.00 C ATOM 216 C GLU A 18 -2.993 -13.388 -8.283 1.00 0.00 C ATOM 217 O GLU A 18 -2.520 -13.099 -9.381 1.00 0.00 O ATOM 218 CB GLU A 18 -5.151 -14.402 -9.043 1.00 0.00 C ATOM 219 CG GLU A 18 -5.029 -15.855 -8.616 1.00 0.00 C ATOM 220 CD GLU A 18 -3.773 -16.517 -9.149 1.00 0.00 C ATOM 221 OE1 GLU A 18 -3.638 -16.625 -10.385 1.00 0.00 O ATOM 222 OE2 GLU A 18 -2.925 -16.926 -8.328 1.00 0.00 O ATOM 0 H GLU A 18 -4.880 -11.649 -9.124 1.00 0.00 H new ATOM 0 HA GLU A 18 -4.698 -13.750 -7.045 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.206 -14.151 -9.151 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -4.692 -14.281 -10.024 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.031 -15.911 -7.527 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -5.902 -16.407 -8.965 1.00 0.00 H new ATOM 229 N ALA A 19 -2.243 -13.687 -7.227 1.00 0.00 N ATOM 230 CA ALA A 19 -0.787 -13.695 -7.303 1.00 0.00 C ATOM 231 C ALA A 19 -0.301 -14.588 -8.439 1.00 0.00 C ATOM 232 O ALA A 19 -0.967 -15.543 -8.839 1.00 0.00 O ATOM 233 CB ALA A 19 -0.193 -14.152 -5.979 1.00 0.00 C ATOM 0 H ALA A 19 -2.619 -13.927 -6.310 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.453 -12.678 -7.508 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.895 -14.153 -6.049 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.504 -13.472 -5.186 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.543 -15.159 -5.751 1.00 0.00 H new ATOM 239 N PRO A 20 0.888 -14.272 -8.974 1.00 0.00 N ATOM 240 CA PRO A 20 1.689 -13.137 -8.507 1.00 0.00 C ATOM 241 C PRO A 20 1.060 -11.795 -8.867 1.00 0.00 C ATOM 242 O PRO A 20 1.601 -10.739 -8.544 1.00 0.00 O ATOM 243 CB PRO A 20 3.021 -13.317 -9.240 1.00 0.00 C ATOM 244 CG PRO A 20 2.676 -14.093 -10.465 1.00 0.00 C ATOM 245 CD PRO A 20 1.540 -14.998 -10.077 1.00 0.00 C ATOM 0 HA PRO A 20 1.782 -13.124 -7.421 1.00 0.00 H new ATOM 0 HB2 PRO A 20 3.467 -12.355 -9.493 1.00 0.00 H new ATOM 0 HB3 PRO A 20 3.744 -13.851 -8.623 1.00 0.00 H new ATOM 0 HG2 PRO A 20 2.385 -13.429 -11.279 1.00 0.00 H new ATOM 0 HG3 PRO A 20 3.532 -14.670 -10.815 1.00 0.00 H new ATOM 0 HD2 PRO A 20 0.856 -15.164 -10.909 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.897 -15.977 -9.758 1.00 0.00 H new ATOM 253 N ASN A 21 -0.086 -11.846 -9.538 1.00 0.00 N ATOM 254 CA ASN A 21 -0.789 -10.634 -9.943 1.00 0.00 C ATOM 255 C ASN A 21 -1.723 -10.152 -8.837 1.00 0.00 C ATOM 256 O ASN A 21 -2.855 -9.749 -9.099 1.00 0.00 O ATOM 257 CB ASN A 21 -1.586 -10.885 -11.224 1.00 0.00 C ATOM 258 CG ASN A 21 -1.895 -9.603 -11.974 1.00 0.00 C ATOM 259 OD1 ASN A 21 -1.446 -8.523 -11.589 1.00 0.00 O ATOM 260 ND2 ASN A 21 -2.665 -9.717 -13.049 1.00 0.00 N ATOM 0 H ASN A 21 -0.547 -12.713 -9.813 1.00 0.00 H new ATOM 0 HA ASN A 21 -0.046 -9.859 -10.131 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.023 -11.556 -11.873 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.519 -11.391 -10.975 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.907 -8.889 -13.593 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.015 -10.633 -13.331 1.00 0.00 H new ATOM 267 N GLU A 22 -1.238 -10.195 -7.599 1.00 0.00 N ATOM 268 CA GLU A 22 -2.030 -9.763 -6.454 1.00 0.00 C ATOM 269 C GLU A 22 -2.302 -8.263 -6.515 1.00 0.00 C ATOM 270 O GLU A 22 -1.824 -7.571 -7.414 1.00 0.00 O ATOM 271 CB GLU A 22 -1.309 -10.108 -5.149 1.00 0.00 C ATOM 272 CG GLU A 22 -1.666 -11.480 -4.601 1.00 0.00 C ATOM 273 CD GLU A 22 -0.776 -11.897 -3.447 1.00 0.00 C ATOM 274 OE1 GLU A 22 0.397 -12.245 -3.697 1.00 0.00 O ATOM 275 OE2 GLU A 22 -1.253 -11.876 -2.293 1.00 0.00 O ATOM 0 H GLU A 22 -0.302 -10.524 -7.365 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.984 -10.289 -6.485 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.233 -10.061 -5.315 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.549 -9.353 -4.400 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.705 -11.476 -4.271 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.588 -12.218 -5.400 1.00 0.00 H new ATOM 282 N MET A 23 -3.073 -7.767 -5.553 1.00 0.00 N ATOM 283 CA MET A 23 -3.409 -6.349 -5.498 1.00 0.00 C ATOM 284 C MET A 23 -2.798 -5.694 -4.263 1.00 0.00 C ATOM 285 O MET A 23 -2.777 -6.283 -3.182 1.00 0.00 O ATOM 286 CB MET A 23 -4.928 -6.163 -5.490 1.00 0.00 C ATOM 287 CG MET A 23 -5.361 -4.713 -5.347 1.00 0.00 C ATOM 288 SD MET A 23 -7.145 -4.503 -5.499 1.00 0.00 S ATOM 289 CE MET A 23 -7.345 -4.580 -7.277 1.00 0.00 C ATOM 0 H MET A 23 -3.477 -8.326 -4.801 1.00 0.00 H new ATOM 0 HA MET A 23 -2.996 -5.868 -6.385 1.00 0.00 H new ATOM 0 HB2 MET A 23 -5.340 -6.567 -6.414 1.00 0.00 H new ATOM 0 HB3 MET A 23 -5.353 -6.743 -4.671 1.00 0.00 H new ATOM 0 HG2 MET A 23 -5.036 -4.335 -4.378 1.00 0.00 H new ATOM 0 HG3 MET A 23 -4.862 -4.112 -6.107 1.00 0.00 H new ATOM 0 HE1 MET A 23 -8.190 -3.959 -7.575 1.00 0.00 H new ATOM 0 HE2 MET A 23 -6.439 -4.216 -7.761 1.00 0.00 H new ATOM 0 HE3 MET A 23 -7.528 -5.611 -7.578 1.00 0.00 H new ATOM 299 N VAL A 24 -2.302 -4.472 -4.431 1.00 0.00 N ATOM 300 CA VAL A 24 -1.691 -3.737 -3.330 1.00 0.00 C ATOM 301 C VAL A 24 -2.298 -2.345 -3.196 1.00 0.00 C ATOM 302 O VAL A 24 -2.233 -1.537 -4.123 1.00 0.00 O ATOM 303 CB VAL A 24 -0.168 -3.606 -3.519 1.00 0.00 C ATOM 304 CG1 VAL A 24 0.447 -2.820 -2.371 1.00 0.00 C ATOM 305 CG2 VAL A 24 0.473 -4.980 -3.640 1.00 0.00 C ATOM 0 H VAL A 24 -2.311 -3.970 -5.319 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.888 -4.305 -2.421 1.00 0.00 H new ATOM 0 HB VAL A 24 0.021 -3.060 -4.443 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.523 -2.738 -2.522 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.008 -1.823 -2.337 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.251 -3.335 -1.431 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.549 -4.869 -3.773 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.277 -5.554 -2.735 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.053 -5.503 -4.499 1.00 0.00 H new ATOM 315 N ILE A 25 -2.886 -2.071 -2.037 1.00 0.00 N ATOM 316 CA ILE A 25 -3.503 -0.775 -1.781 1.00 0.00 C ATOM 317 C ILE A 25 -2.500 0.201 -1.174 1.00 0.00 C ATOM 318 O ILE A 25 -1.765 -0.142 -0.248 1.00 0.00 O ATOM 319 CB ILE A 25 -4.712 -0.904 -0.836 1.00 0.00 C ATOM 320 CG1 ILE A 25 -5.721 -1.908 -1.397 1.00 0.00 C ATOM 321 CG2 ILE A 25 -5.368 0.453 -0.627 1.00 0.00 C ATOM 322 CD1 ILE A 25 -6.350 -1.468 -2.701 1.00 0.00 C ATOM 0 H ILE A 25 -2.948 -2.729 -1.260 1.00 0.00 H new ATOM 0 HA ILE A 25 -3.843 -0.392 -2.743 1.00 0.00 H new ATOM 0 HB ILE A 25 -4.362 -1.270 0.129 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.223 -2.866 -1.548 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.508 -2.071 -0.660 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.221 0.345 0.043 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -4.646 1.142 -0.188 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -5.707 0.845 -1.586 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -7.054 -2.228 -3.040 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.877 -0.526 -2.551 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.572 -1.333 -3.453 1.00 0.00 H new ATOM 334 N CYS A 26 -2.476 1.420 -1.702 1.00 0.00 N ATOM 335 CA CYS A 26 -1.565 2.448 -1.213 1.00 0.00 C ATOM 336 C CYS A 26 -1.990 2.939 0.167 1.00 0.00 C ATOM 337 O CYS A 26 -3.173 2.919 0.508 1.00 0.00 O ATOM 338 CB CYS A 26 -1.515 3.623 -2.192 1.00 0.00 C ATOM 339 SG CYS A 26 -0.606 5.072 -1.568 1.00 0.00 S ATOM 0 H CYS A 26 -3.077 1.720 -2.469 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.571 2.009 -1.133 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.052 3.289 -3.120 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.534 3.924 -2.435 1.00 0.00 H new ATOM 0 HG CYS A 26 -0.103 5.733 -2.568 1.00 0.00 H new ATOM 344 N ASP A 27 -1.017 3.379 0.958 1.00 0.00 N ATOM 345 CA ASP A 27 -1.289 3.877 2.301 1.00 0.00 C ATOM 346 C ASP A 27 -1.752 5.330 2.259 1.00 0.00 C ATOM 347 O ASP A 27 -2.655 5.727 2.995 1.00 0.00 O ATOM 348 CB ASP A 27 -0.042 3.751 3.177 1.00 0.00 C ATOM 349 CG ASP A 27 -0.250 4.321 4.566 1.00 0.00 C ATOM 350 OD1 ASP A 27 -0.109 5.551 4.730 1.00 0.00 O ATOM 351 OD2 ASP A 27 -0.554 3.538 5.490 1.00 0.00 O ATOM 0 H ASP A 27 -0.033 3.401 0.692 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.088 3.273 2.731 1.00 0.00 H new ATOM 0 HB2 ASP A 27 0.238 2.701 3.257 1.00 0.00 H new ATOM 0 HB3 ASP A 27 0.789 4.267 2.697 1.00 0.00 H new ATOM 356 N LYS A 28 -1.126 6.119 1.392 1.00 0.00 N ATOM 357 CA LYS A 28 -1.473 7.529 1.252 1.00 0.00 C ATOM 358 C LYS A 28 -2.816 7.692 0.548 1.00 0.00 C ATOM 359 O LYS A 28 -3.817 8.044 1.173 1.00 0.00 O ATOM 360 CB LYS A 28 -0.383 8.268 0.472 1.00 0.00 C ATOM 361 CG LYS A 28 -0.678 9.744 0.265 1.00 0.00 C ATOM 362 CD LYS A 28 0.600 10.562 0.190 1.00 0.00 C ATOM 363 CE LYS A 28 0.356 11.917 -0.458 1.00 0.00 C ATOM 364 NZ LYS A 28 -0.371 12.845 0.451 1.00 0.00 N ATOM 0 H LYS A 28 -0.376 5.806 0.776 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.552 7.959 2.251 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.564 8.166 1.002 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.257 7.791 -0.500 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.250 9.876 -0.653 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.298 10.110 1.083 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.002 10.704 1.193 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.351 10.015 -0.380 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.310 12.361 -0.742 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.218 11.783 -1.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -0.517 13.756 -0.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.293 12.434 0.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 0.188 12.994 1.315 1.00 0.00 H new ATOM 378 N CYS A 29 -2.831 7.431 -0.755 1.00 0.00 N ATOM 379 CA CYS A 29 -4.052 7.548 -1.544 1.00 0.00 C ATOM 380 C CYS A 29 -5.100 6.543 -1.076 1.00 0.00 C ATOM 381 O CYS A 29 -6.142 6.920 -0.542 1.00 0.00 O ATOM 382 CB CYS A 29 -3.747 7.330 -3.027 1.00 0.00 C ATOM 383 SG CYS A 29 -2.189 8.091 -3.586 1.00 0.00 S ATOM 0 H CYS A 29 -2.012 7.137 -1.287 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.451 8.553 -1.405 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.707 6.259 -3.225 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.569 7.733 -3.619 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.439 7.186 -4.142 1.00 0.00 H new ATOM 388 N GLY A 30 -4.816 5.260 -1.280 1.00 0.00 N ATOM 389 CA GLY A 30 -5.743 4.221 -0.873 1.00 0.00 C ATOM 390 C GLY A 30 -6.287 3.436 -2.050 1.00 0.00 C ATOM 391 O GLY A 30 -7.384 2.883 -1.981 1.00 0.00 O ATOM 0 H GLY A 30 -3.960 4.922 -1.720 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.241 3.539 -0.186 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -6.572 4.671 -0.326 1.00 0.00 H new ATOM 395 N GLN A 31 -5.518 3.389 -3.134 1.00 0.00 N ATOM 396 CA GLN A 31 -5.931 2.668 -4.332 1.00 0.00 C ATOM 397 C GLN A 31 -5.101 1.402 -4.519 1.00 0.00 C ATOM 398 O GLN A 31 -3.951 1.333 -4.088 1.00 0.00 O ATOM 399 CB GLN A 31 -5.800 3.565 -5.564 1.00 0.00 C ATOM 400 CG GLN A 31 -6.704 4.787 -5.526 1.00 0.00 C ATOM 401 CD GLN A 31 -7.103 5.261 -6.909 1.00 0.00 C ATOM 402 OE1 GLN A 31 -7.824 4.572 -7.631 1.00 0.00 O ATOM 403 NE2 GLN A 31 -6.634 6.445 -7.287 1.00 0.00 N ATOM 0 H GLN A 31 -4.607 3.841 -3.207 1.00 0.00 H new ATOM 0 HA GLN A 31 -6.975 2.381 -4.210 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -4.764 3.892 -5.656 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -6.030 2.981 -6.455 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -7.601 4.553 -4.954 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -6.194 5.595 -5.002 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -6.039 6.983 -6.657 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -6.869 6.816 -8.208 1.00 0.00 H new ATOM 412 N GLY A 32 -5.692 0.402 -5.166 1.00 0.00 N ATOM 413 CA GLY A 32 -4.993 -0.848 -5.398 1.00 0.00 C ATOM 414 C GLY A 32 -4.222 -0.846 -6.703 1.00 0.00 C ATOM 415 O GLY A 32 -4.685 -0.303 -7.706 1.00 0.00 O ATOM 0 H GLY A 32 -6.643 0.436 -5.534 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.305 -1.035 -4.573 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.712 -1.667 -5.405 1.00 0.00 H new ATOM 419 N TYR A 33 -3.041 -1.455 -6.691 1.00 0.00 N ATOM 420 CA TYR A 33 -2.201 -1.518 -7.882 1.00 0.00 C ATOM 421 C TYR A 33 -1.632 -2.920 -8.073 1.00 0.00 C ATOM 422 O TYR A 33 -0.710 -3.330 -7.367 1.00 0.00 O ATOM 423 CB TYR A 33 -1.062 -0.502 -7.783 1.00 0.00 C ATOM 424 CG TYR A 33 -1.536 0.931 -7.692 1.00 0.00 C ATOM 425 CD1 TYR A 33 -2.096 1.426 -6.521 1.00 0.00 C ATOM 426 CD2 TYR A 33 -1.424 1.791 -8.778 1.00 0.00 C ATOM 427 CE1 TYR A 33 -2.530 2.734 -6.433 1.00 0.00 C ATOM 428 CE2 TYR A 33 -1.854 3.101 -8.699 1.00 0.00 C ATOM 429 CZ TYR A 33 -2.407 3.568 -7.525 1.00 0.00 C ATOM 430 OH TYR A 33 -2.838 4.872 -7.443 1.00 0.00 O ATOM 0 H TYR A 33 -2.644 -1.912 -5.870 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.820 -1.276 -8.746 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.456 -0.732 -6.907 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.415 -0.607 -8.654 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.194 0.776 -5.664 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.993 1.429 -9.700 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -2.963 3.102 -5.515 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -1.758 3.756 -9.552 1.00 0.00 H new ATOM 0 HH TYR A 33 -2.678 5.324 -8.298 1.00 0.00 H new ATOM 440 N HIS A 34 -2.187 -3.651 -9.034 1.00 0.00 N ATOM 441 CA HIS A 34 -1.735 -5.008 -9.320 1.00 0.00 C ATOM 442 C HIS A 34 -0.222 -5.047 -9.514 1.00 0.00 C ATOM 443 O HIS A 34 0.375 -4.086 -9.999 1.00 0.00 O ATOM 444 CB HIS A 34 -2.435 -5.549 -10.568 1.00 0.00 C ATOM 445 CG HIS A 34 -3.893 -5.825 -10.364 1.00 0.00 C ATOM 446 ND1 HIS A 34 -4.872 -5.369 -11.222 1.00 0.00 N ATOM 447 CD2 HIS A 34 -4.536 -6.516 -9.394 1.00 0.00 C ATOM 448 CE1 HIS A 34 -6.054 -5.767 -10.787 1.00 0.00 C ATOM 449 NE2 HIS A 34 -5.878 -6.465 -9.680 1.00 0.00 N ATOM 0 H HIS A 34 -2.950 -3.327 -9.628 1.00 0.00 H new ATOM 0 HA HIS A 34 -1.991 -5.637 -8.467 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -2.320 -4.831 -11.380 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -1.940 -6.468 -10.883 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -4.079 -7.015 -8.552 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -7.003 -5.557 -11.257 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -6.619 -6.896 -9.127 1.00 0.00 H new ATOM 457 N GLN A 35 0.391 -6.162 -9.132 1.00 0.00 N ATOM 458 CA GLN A 35 1.834 -6.324 -9.263 1.00 0.00 C ATOM 459 C GLN A 35 2.257 -6.266 -10.727 1.00 0.00 C ATOM 460 O GLN A 35 3.386 -5.889 -11.043 1.00 0.00 O ATOM 461 CB GLN A 35 2.278 -7.651 -8.643 1.00 0.00 C ATOM 462 CG GLN A 35 2.126 -7.697 -7.131 1.00 0.00 C ATOM 463 CD GLN A 35 2.639 -8.992 -6.532 1.00 0.00 C ATOM 464 OE1 GLN A 35 1.870 -9.921 -6.284 1.00 0.00 O ATOM 465 NE2 GLN A 35 3.944 -9.060 -6.297 1.00 0.00 N ATOM 0 H GLN A 35 -0.089 -6.967 -8.729 1.00 0.00 H new ATOM 0 HA GLN A 35 2.317 -5.504 -8.732 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.696 -8.461 -9.083 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.322 -7.832 -8.901 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.665 -6.859 -6.690 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.075 -7.572 -6.871 1.00 0.00 H new ATOM 0 HE21 GLN A 35 4.544 -8.265 -6.518 1.00 0.00 H new ATOM 0 HE22 GLN A 35 4.346 -9.907 -5.895 1.00 0.00 H new ATOM 474 N LEU A 36 1.346 -6.643 -11.616 1.00 0.00 N ATOM 475 CA LEU A 36 1.625 -6.635 -13.048 1.00 0.00 C ATOM 476 C LEU A 36 1.256 -5.290 -13.667 1.00 0.00 C ATOM 477 O LEU A 36 1.690 -4.963 -14.772 1.00 0.00 O ATOM 478 CB LEU A 36 0.855 -7.758 -13.745 1.00 0.00 C ATOM 479 CG LEU A 36 1.207 -9.182 -13.311 1.00 0.00 C ATOM 480 CD1 LEU A 36 0.292 -10.188 -13.992 1.00 0.00 C ATOM 481 CD2 LEU A 36 2.665 -9.489 -13.621 1.00 0.00 C ATOM 0 H LEU A 36 0.407 -6.958 -11.371 1.00 0.00 H new ATOM 0 HA LEU A 36 2.694 -6.797 -13.185 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.210 -7.601 -13.576 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.023 -7.675 -14.819 1.00 0.00 H new ATOM 0 HG LEU A 36 1.062 -9.260 -12.234 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.557 -11.196 -13.672 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.743 -9.981 -13.720 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.406 -10.109 -15.073 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.898 -10.506 -13.306 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.837 -9.393 -14.693 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.306 -8.788 -13.087 1.00 0.00 H new ATOM 493 N CYS A 37 0.453 -4.514 -12.947 1.00 0.00 N ATOM 494 CA CYS A 37 0.026 -3.204 -13.423 1.00 0.00 C ATOM 495 C CYS A 37 1.003 -2.119 -12.979 1.00 0.00 C ATOM 496 O CYS A 37 1.479 -1.327 -13.792 1.00 0.00 O ATOM 497 CB CYS A 37 -1.378 -2.883 -12.907 1.00 0.00 C ATOM 498 SG CYS A 37 -2.706 -3.812 -13.740 1.00 0.00 S ATOM 0 H CYS A 37 0.085 -4.770 -12.031 1.00 0.00 H new ATOM 0 HA CYS A 37 0.008 -3.229 -14.513 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.418 -3.093 -11.838 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.564 -1.816 -13.029 1.00 0.00 H new ATOM 0 HG CYS A 37 -3.473 -4.366 -12.849 1.00 0.00 H new ATOM 503 N HIS A 38 1.297 -2.089 -11.683 1.00 0.00 N ATOM 504 CA HIS A 38 2.217 -1.102 -11.130 1.00 0.00 C ATOM 505 C HIS A 38 3.597 -1.228 -11.770 1.00 0.00 C ATOM 506 O HIS A 38 4.039 -2.326 -12.109 1.00 0.00 O ATOM 507 CB HIS A 38 2.328 -1.270 -9.614 1.00 0.00 C ATOM 508 CG HIS A 38 3.039 -0.139 -8.937 1.00 0.00 C ATOM 509 ND1 HIS A 38 4.413 -0.030 -8.896 1.00 0.00 N ATOM 510 CD2 HIS A 38 2.557 0.938 -8.273 1.00 0.00 C ATOM 511 CE1 HIS A 38 4.745 1.064 -8.234 1.00 0.00 C ATOM 512 NE2 HIS A 38 3.638 1.670 -7.846 1.00 0.00 N ATOM 0 H HIS A 38 0.911 -2.737 -10.996 1.00 0.00 H new ATOM 0 HA HIS A 38 1.822 -0.110 -11.350 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.327 -1.363 -9.193 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.853 -2.200 -9.397 1.00 0.00 H new ATOM 0 HD1 HIS A 38 5.070 -0.690 -9.312 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.517 1.177 -8.110 1.00 0.00 H new ATOM 0 HE1 HIS A 38 5.752 1.405 -8.043 1.00 0.00 H new ATOM 520 N THR A 39 4.273 -0.095 -11.934 1.00 0.00 N ATOM 521 CA THR A 39 5.601 -0.078 -12.535 1.00 0.00 C ATOM 522 C THR A 39 6.566 0.767 -11.711 1.00 0.00 C ATOM 523 O THR A 39 6.336 1.951 -11.462 1.00 0.00 O ATOM 524 CB THR A 39 5.559 0.469 -13.974 1.00 0.00 C ATOM 525 OG1 THR A 39 4.527 -0.190 -14.718 1.00 0.00 O ATOM 526 CG2 THR A 39 6.898 0.268 -14.668 1.00 0.00 C ATOM 0 H THR A 39 3.923 0.823 -11.659 1.00 0.00 H new ATOM 0 HA THR A 39 5.952 -1.110 -12.556 1.00 0.00 H new ATOM 0 HB THR A 39 5.348 1.537 -13.928 1.00 0.00 H new ATOM 0 HG1 THR A 39 4.505 0.164 -15.631 1.00 0.00 H new ATOM 0 HG21 THR A 39 6.845 0.662 -15.683 1.00 0.00 H new ATOM 0 HG22 THR A 39 7.677 0.794 -14.115 1.00 0.00 H new ATOM 0 HG23 THR A 39 7.133 -0.796 -14.704 1.00 0.00 H new ATOM 534 N PRO A 40 7.674 0.147 -11.277 1.00 0.00 N ATOM 535 CA PRO A 40 7.957 -1.262 -11.566 1.00 0.00 C ATOM 536 C PRO A 40 7.019 -2.206 -10.823 1.00 0.00 C ATOM 537 O PRO A 40 6.407 -1.830 -9.823 1.00 0.00 O ATOM 538 CB PRO A 40 9.396 -1.441 -11.076 1.00 0.00 C ATOM 539 CG PRO A 40 9.575 -0.394 -10.032 1.00 0.00 C ATOM 540 CD PRO A 40 8.734 0.774 -10.470 1.00 0.00 C ATOM 0 HA PRO A 40 7.819 -1.498 -12.621 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.553 -2.439 -10.667 1.00 0.00 H new ATOM 0 HB3 PRO A 40 10.110 -1.314 -11.890 1.00 0.00 H new ATOM 0 HG2 PRO A 40 9.258 -0.759 -9.055 1.00 0.00 H new ATOM 0 HG3 PRO A 40 10.623 -0.108 -9.941 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.323 1.315 -9.618 1.00 0.00 H new ATOM 0 HD3 PRO A 40 9.313 1.490 -11.053 1.00 0.00 H new ATOM 548 N HIS A 41 6.912 -3.436 -11.317 1.00 0.00 N ATOM 549 CA HIS A 41 6.048 -4.435 -10.698 1.00 0.00 C ATOM 550 C HIS A 41 6.363 -4.580 -9.212 1.00 0.00 C ATOM 551 O HIS A 41 7.488 -4.908 -8.836 1.00 0.00 O ATOM 552 CB HIS A 41 6.211 -5.784 -11.400 1.00 0.00 C ATOM 553 CG HIS A 41 5.898 -5.740 -12.864 1.00 0.00 C ATOM 554 ND1 HIS A 41 6.677 -6.359 -13.818 1.00 0.00 N ATOM 555 CD2 HIS A 41 4.884 -5.146 -13.535 1.00 0.00 C ATOM 556 CE1 HIS A 41 6.156 -6.147 -15.014 1.00 0.00 C ATOM 557 NE2 HIS A 41 5.067 -5.414 -14.869 1.00 0.00 N ATOM 0 H HIS A 41 7.412 -3.764 -12.143 1.00 0.00 H new ATOM 0 HA HIS A 41 5.015 -4.102 -10.801 1.00 0.00 H new ATOM 0 HB2 HIS A 41 7.235 -6.132 -11.266 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.561 -6.515 -10.920 1.00 0.00 H new ATOM 0 HD2 HIS A 41 4.081 -4.569 -13.102 1.00 0.00 H new ATOM 0 HE1 HIS A 41 6.553 -6.511 -15.950 1.00 0.00 H new ATOM 0 HE2 HIS A 41 4.460 -5.098 -15.626 1.00 0.00 H new ATOM 565 N ILE A 42 5.362 -4.333 -8.374 1.00 0.00 N ATOM 566 CA ILE A 42 5.533 -4.436 -6.930 1.00 0.00 C ATOM 567 C ILE A 42 6.052 -5.814 -6.535 1.00 0.00 C ATOM 568 O ILE A 42 5.625 -6.830 -7.084 1.00 0.00 O ATOM 569 CB ILE A 42 4.211 -4.165 -6.186 1.00 0.00 C ATOM 570 CG1 ILE A 42 3.652 -2.795 -6.578 1.00 0.00 C ATOM 571 CG2 ILE A 42 4.424 -4.245 -4.682 1.00 0.00 C ATOM 572 CD1 ILE A 42 2.163 -2.664 -6.351 1.00 0.00 C ATOM 0 H ILE A 42 4.425 -4.060 -8.670 1.00 0.00 H new ATOM 0 HA ILE A 42 6.264 -3.679 -6.644 1.00 0.00 H new ATOM 0 HB ILE A 42 3.487 -4.928 -6.472 1.00 0.00 H new ATOM 0 HG12 ILE A 42 4.168 -2.024 -6.006 1.00 0.00 H new ATOM 0 HG13 ILE A 42 3.869 -2.610 -7.630 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.481 -4.051 -4.170 1.00 0.00 H new ATOM 0 HG22 ILE A 42 4.783 -5.240 -4.418 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.161 -3.501 -4.379 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.836 -1.668 -6.650 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.637 -3.412 -6.944 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.941 -2.817 -5.295 1.00 0.00 H new ATOM 584 N ASP A 43 6.973 -5.841 -5.579 1.00 0.00 N ATOM 585 CA ASP A 43 7.549 -7.095 -5.107 1.00 0.00 C ATOM 586 C ASP A 43 6.582 -7.822 -4.178 1.00 0.00 C ATOM 587 O ASP A 43 5.686 -7.210 -3.597 1.00 0.00 O ATOM 588 CB ASP A 43 8.871 -6.834 -4.384 1.00 0.00 C ATOM 589 CG ASP A 43 9.991 -6.468 -5.338 1.00 0.00 C ATOM 590 OD1 ASP A 43 10.335 -7.305 -6.198 1.00 0.00 O ATOM 591 OD2 ASP A 43 10.523 -5.344 -5.225 1.00 0.00 O ATOM 0 H ASP A 43 7.337 -5.009 -5.115 1.00 0.00 H new ATOM 0 HA ASP A 43 7.737 -7.728 -5.974 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.734 -6.028 -3.663 1.00 0.00 H new ATOM 0 HB3 ASP A 43 9.154 -7.722 -3.819 1.00 0.00 H new ATOM 596 N SER A 44 6.769 -9.131 -4.044 1.00 0.00 N ATOM 597 CA SER A 44 5.910 -9.942 -3.190 1.00 0.00 C ATOM 598 C SER A 44 6.206 -9.680 -1.716 1.00 0.00 C ATOM 599 O SER A 44 5.292 -9.571 -0.898 1.00 0.00 O ATOM 600 CB SER A 44 6.100 -11.428 -3.503 1.00 0.00 C ATOM 601 OG SER A 44 7.442 -11.827 -3.287 1.00 0.00 O ATOM 0 H SER A 44 7.508 -9.652 -4.516 1.00 0.00 H new ATOM 0 HA SER A 44 4.875 -9.665 -3.390 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.435 -12.023 -2.877 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.821 -11.623 -4.539 1.00 0.00 H new ATOM 0 HG SER A 44 7.537 -12.781 -3.492 1.00 0.00 H new ATOM 607 N SER A 45 7.489 -9.581 -1.385 1.00 0.00 N ATOM 608 CA SER A 45 7.907 -9.335 -0.010 1.00 0.00 C ATOM 609 C SER A 45 7.005 -8.301 0.656 1.00 0.00 C ATOM 610 O SER A 45 6.336 -8.590 1.648 1.00 0.00 O ATOM 611 CB SER A 45 9.361 -8.860 0.027 1.00 0.00 C ATOM 612 OG SER A 45 9.903 -8.975 1.331 1.00 0.00 O ATOM 0 H SER A 45 8.257 -9.667 -2.050 1.00 0.00 H new ATOM 0 HA SER A 45 7.824 -10.272 0.541 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.957 -9.448 -0.671 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.416 -7.823 -0.303 1.00 0.00 H new ATOM 0 HG SER A 45 10.833 -8.667 1.327 1.00 0.00 H new ATOM 618 N VAL A 46 6.992 -7.092 0.102 1.00 0.00 N ATOM 619 CA VAL A 46 6.171 -6.014 0.640 1.00 0.00 C ATOM 620 C VAL A 46 4.805 -6.529 1.078 1.00 0.00 C ATOM 621 O VAL A 46 4.375 -6.292 2.207 1.00 0.00 O ATOM 622 CB VAL A 46 5.976 -4.888 -0.393 1.00 0.00 C ATOM 623 CG1 VAL A 46 5.066 -3.804 0.164 1.00 0.00 C ATOM 624 CG2 VAL A 46 7.320 -4.307 -0.808 1.00 0.00 C ATOM 0 H VAL A 46 7.541 -6.835 -0.719 1.00 0.00 H new ATOM 0 HA VAL A 46 6.700 -5.615 1.506 1.00 0.00 H new ATOM 0 HB VAL A 46 5.499 -5.309 -1.278 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.940 -3.017 -0.580 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.094 -4.234 0.406 1.00 0.00 H new ATOM 0 HG13 VAL A 46 5.511 -3.383 1.066 1.00 0.00 H new ATOM 0 HG21 VAL A 46 7.163 -3.513 -1.538 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.827 -3.900 0.067 1.00 0.00 H new ATOM 0 HG23 VAL A 46 7.934 -5.091 -1.251 1.00 0.00 H new ATOM 634 N ILE A 47 4.128 -7.233 0.178 1.00 0.00 N ATOM 635 CA ILE A 47 2.811 -7.783 0.473 1.00 0.00 C ATOM 636 C ILE A 47 2.856 -8.694 1.695 1.00 0.00 C ATOM 637 O ILE A 47 2.270 -8.386 2.733 1.00 0.00 O ATOM 638 CB ILE A 47 2.251 -8.576 -0.723 1.00 0.00 C ATOM 639 CG1 ILE A 47 2.130 -7.671 -1.951 1.00 0.00 C ATOM 640 CG2 ILE A 47 0.901 -9.183 -0.371 1.00 0.00 C ATOM 641 CD1 ILE A 47 1.890 -8.428 -3.239 1.00 0.00 C ATOM 0 H ILE A 47 4.469 -7.436 -0.761 1.00 0.00 H new ATOM 0 HA ILE A 47 2.155 -6.937 0.677 1.00 0.00 H new ATOM 0 HB ILE A 47 2.941 -9.386 -0.958 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.312 -6.968 -1.795 1.00 0.00 H new ATOM 0 HG13 ILE A 47 3.042 -7.082 -2.050 1.00 0.00 H new ATOM 0 HG21 ILE A 47 0.518 -9.740 -1.226 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.015 -9.856 0.479 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.201 -8.388 -0.113 1.00 0.00 H new ATOM 0 HD11 ILE A 47 1.815 -7.723 -4.067 1.00 0.00 H new ATOM 0 HD12 ILE A 47 2.719 -9.112 -3.419 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.963 -8.995 -3.160 1.00 0.00 H new ATOM 653 N ASP A 48 3.556 -9.815 1.565 1.00 0.00 N ATOM 654 CA ASP A 48 3.681 -10.770 2.660 1.00 0.00 C ATOM 655 C ASP A 48 3.940 -10.051 3.981 1.00 0.00 C ATOM 656 O ASP A 48 3.266 -10.306 4.980 1.00 0.00 O ATOM 657 CB ASP A 48 4.810 -11.761 2.375 1.00 0.00 C ATOM 658 CG ASP A 48 4.332 -12.980 1.611 1.00 0.00 C ATOM 659 OD1 ASP A 48 3.559 -12.809 0.645 1.00 0.00 O ATOM 660 OD2 ASP A 48 4.731 -14.104 1.978 1.00 0.00 O ATOM 0 H ASP A 48 4.046 -10.085 0.712 1.00 0.00 H new ATOM 0 HA ASP A 48 2.741 -11.316 2.742 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.592 -11.261 1.803 1.00 0.00 H new ATOM 0 HB3 ASP A 48 5.257 -12.079 3.317 1.00 0.00 H new ATOM 665 N SER A 49 4.920 -9.154 3.978 1.00 0.00 N ATOM 666 CA SER A 49 5.271 -8.402 5.177 1.00 0.00 C ATOM 667 C SER A 49 4.072 -7.614 5.695 1.00 0.00 C ATOM 668 O SER A 49 3.112 -7.370 4.963 1.00 0.00 O ATOM 669 CB SER A 49 6.433 -7.450 4.886 1.00 0.00 C ATOM 670 OG SER A 49 7.224 -7.243 6.043 1.00 0.00 O ATOM 0 H SER A 49 5.485 -8.930 3.159 1.00 0.00 H new ATOM 0 HA SER A 49 5.576 -9.113 5.945 1.00 0.00 H new ATOM 0 HB2 SER A 49 7.051 -7.859 4.087 1.00 0.00 H new ATOM 0 HB3 SER A 49 6.045 -6.495 4.531 1.00 0.00 H new ATOM 0 HG SER A 49 7.961 -6.633 5.831 1.00 0.00 H new ATOM 676 N ASP A 50 4.134 -7.218 6.962 1.00 0.00 N ATOM 677 CA ASP A 50 3.054 -6.457 7.579 1.00 0.00 C ATOM 678 C ASP A 50 3.359 -4.963 7.552 1.00 0.00 C ATOM 679 O ASP A 50 2.915 -4.214 8.422 1.00 0.00 O ATOM 680 CB ASP A 50 2.834 -6.920 9.020 1.00 0.00 C ATOM 681 CG ASP A 50 2.084 -8.235 9.098 1.00 0.00 C ATOM 682 OD1 ASP A 50 1.132 -8.421 8.313 1.00 0.00 O ATOM 683 OD2 ASP A 50 2.448 -9.077 9.946 1.00 0.00 O ATOM 0 H ASP A 50 4.921 -7.412 7.582 1.00 0.00 H new ATOM 0 HA ASP A 50 2.144 -6.634 7.006 1.00 0.00 H new ATOM 0 HB2 ASP A 50 3.799 -7.026 9.516 1.00 0.00 H new ATOM 0 HB3 ASP A 50 2.278 -6.156 9.563 1.00 0.00 H new ATOM 688 N GLU A 51 4.119 -4.537 6.549 1.00 0.00 N ATOM 689 CA GLU A 51 4.484 -3.132 6.411 1.00 0.00 C ATOM 690 C GLU A 51 3.600 -2.439 5.378 1.00 0.00 C ATOM 691 O GLU A 51 2.889 -3.092 4.614 1.00 0.00 O ATOM 692 CB GLU A 51 5.955 -3.001 6.010 1.00 0.00 C ATOM 693 CG GLU A 51 6.905 -2.928 7.194 1.00 0.00 C ATOM 694 CD GLU A 51 7.018 -1.529 7.765 1.00 0.00 C ATOM 695 OE1 GLU A 51 6.097 -1.109 8.495 1.00 0.00 O ATOM 696 OE2 GLU A 51 8.030 -0.853 7.482 1.00 0.00 O ATOM 0 H GLU A 51 4.494 -5.144 5.820 1.00 0.00 H new ATOM 0 HA GLU A 51 4.334 -2.648 7.376 1.00 0.00 H new ATOM 0 HB2 GLU A 51 6.230 -3.852 5.386 1.00 0.00 H new ATOM 0 HB3 GLU A 51 6.078 -2.106 5.400 1.00 0.00 H new ATOM 0 HG2 GLU A 51 6.561 -3.608 7.973 1.00 0.00 H new ATOM 0 HG3 GLU A 51 7.892 -3.271 6.885 1.00 0.00 H new ATOM 703 N LYS A 52 3.650 -1.111 5.361 1.00 0.00 N ATOM 704 CA LYS A 52 2.855 -0.327 4.422 1.00 0.00 C ATOM 705 C LYS A 52 3.608 -0.123 3.111 1.00 0.00 C ATOM 706 O LYS A 52 4.826 -0.290 3.051 1.00 0.00 O ATOM 707 CB LYS A 52 2.497 1.029 5.034 1.00 0.00 C ATOM 708 CG LYS A 52 1.969 0.935 6.455 1.00 0.00 C ATOM 709 CD LYS A 52 0.514 0.499 6.482 1.00 0.00 C ATOM 710 CE LYS A 52 0.386 -1.010 6.625 1.00 0.00 C ATOM 711 NZ LYS A 52 -1.031 -1.457 6.537 1.00 0.00 N ATOM 0 H LYS A 52 4.233 -0.555 5.987 1.00 0.00 H new ATOM 0 HA LYS A 52 1.938 -0.877 4.212 1.00 0.00 H new ATOM 0 HB2 LYS A 52 3.381 1.667 5.025 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.748 1.514 4.408 1.00 0.00 H new ATOM 0 HG2 LYS A 52 2.573 0.226 7.022 1.00 0.00 H new ATOM 0 HG3 LYS A 52 2.069 1.903 6.946 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.002 0.989 7.310 1.00 0.00 H new ATOM 0 HD3 LYS A 52 0.019 0.822 5.566 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.970 -1.499 5.846 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.806 -1.321 7.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -1.076 -2.491 6.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.584 -1.010 7.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.425 -1.183 5.614 1.00 0.00 H new ATOM 725 N TRP A 53 2.875 0.241 2.065 1.00 0.00 N ATOM 726 CA TRP A 53 3.474 0.470 0.755 1.00 0.00 C ATOM 727 C TRP A 53 2.849 1.683 0.075 1.00 0.00 C ATOM 728 O TRP A 53 1.645 1.918 0.186 1.00 0.00 O ATOM 729 CB TRP A 53 3.307 -0.767 -0.128 1.00 0.00 C ATOM 730 CG TRP A 53 3.545 -0.495 -1.583 1.00 0.00 C ATOM 731 CD1 TRP A 53 4.731 -0.596 -2.252 1.00 0.00 C ATOM 732 CD2 TRP A 53 2.572 -0.075 -2.546 1.00 0.00 C ATOM 733 NE1 TRP A 53 4.554 -0.265 -3.574 1.00 0.00 N ATOM 734 CE2 TRP A 53 3.239 0.058 -3.780 1.00 0.00 C ATOM 735 CE3 TRP A 53 1.204 0.199 -2.487 1.00 0.00 C ATOM 736 CZ2 TRP A 53 2.582 0.454 -4.942 1.00 0.00 C ATOM 737 CZ3 TRP A 53 0.553 0.593 -3.641 1.00 0.00 C ATOM 738 CH2 TRP A 53 1.242 0.717 -4.855 1.00 0.00 C ATOM 0 H TRP A 53 1.866 0.384 2.098 1.00 0.00 H new ATOM 0 HA TRP A 53 4.537 0.665 0.898 1.00 0.00 H new ATOM 0 HB2 TRP A 53 3.998 -1.540 0.208 1.00 0.00 H new ATOM 0 HB3 TRP A 53 2.300 -1.163 0.000 1.00 0.00 H new ATOM 0 HD1 TRP A 53 5.670 -0.892 -1.808 1.00 0.00 H new ATOM 0 HE1 TRP A 53 5.284 -0.261 -4.287 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.664 0.105 -1.556 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 3.111 0.550 -5.879 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -0.505 0.809 -3.606 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.705 1.026 -5.739 1.00 0.00 H new ATOM 749 N LEU A 54 3.673 2.451 -0.629 1.00 0.00 N ATOM 750 CA LEU A 54 3.200 3.641 -1.327 1.00 0.00 C ATOM 751 C LEU A 54 3.172 3.412 -2.835 1.00 0.00 C ATOM 752 O LEU A 54 3.906 2.574 -3.360 1.00 0.00 O ATOM 753 CB LEU A 54 4.094 4.839 -0.998 1.00 0.00 C ATOM 754 CG LEU A 54 3.876 5.483 0.371 1.00 0.00 C ATOM 755 CD1 LEU A 54 2.533 6.195 0.418 1.00 0.00 C ATOM 756 CD2 LEU A 54 3.965 4.437 1.473 1.00 0.00 C ATOM 0 H LEU A 54 4.672 2.271 -0.732 1.00 0.00 H new ATOM 0 HA LEU A 54 2.185 3.850 -0.990 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.134 4.520 -1.066 1.00 0.00 H new ATOM 0 HB3 LEU A 54 3.943 5.600 -1.763 1.00 0.00 H new ATOM 0 HG LEU A 54 4.662 6.221 0.533 1.00 0.00 H new ATOM 0 HD11 LEU A 54 2.395 6.647 1.400 1.00 0.00 H new ATOM 0 HD12 LEU A 54 2.506 6.972 -0.346 1.00 0.00 H new ATOM 0 HD13 LEU A 54 1.734 5.477 0.234 1.00 0.00 H new ATOM 0 HD21 LEU A 54 3.807 4.914 2.441 1.00 0.00 H new ATOM 0 HD22 LEU A 54 3.201 3.676 1.315 1.00 0.00 H new ATOM 0 HD23 LEU A 54 4.950 3.972 1.454 1.00 0.00 H new ATOM 768 N CYS A 55 2.323 4.164 -3.527 1.00 0.00 N ATOM 769 CA CYS A 55 2.199 4.046 -4.975 1.00 0.00 C ATOM 770 C CYS A 55 3.202 4.952 -5.682 1.00 0.00 C ATOM 771 O CYS A 55 3.630 5.968 -5.134 1.00 0.00 O ATOM 772 CB CYS A 55 0.778 4.397 -5.417 1.00 0.00 C ATOM 773 SG CYS A 55 0.351 6.157 -5.222 1.00 0.00 S ATOM 0 H CYS A 55 1.710 4.863 -3.108 1.00 0.00 H new ATOM 0 HA CYS A 55 2.412 3.013 -5.250 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.655 4.118 -6.464 1.00 0.00 H new ATOM 0 HB3 CYS A 55 0.072 3.797 -4.843 1.00 0.00 H new ATOM 0 HG CYS A 55 0.852 6.604 -4.109 1.00 0.00 H new ATOM 778 N ARG A 56 3.573 4.577 -6.902 1.00 0.00 N ATOM 779 CA ARG A 56 4.526 5.356 -7.684 1.00 0.00 C ATOM 780 C ARG A 56 4.314 6.851 -7.467 1.00 0.00 C ATOM 781 O ARG A 56 5.255 7.581 -7.154 1.00 0.00 O ATOM 782 CB ARG A 56 4.391 5.021 -9.171 1.00 0.00 C ATOM 783 CG ARG A 56 5.237 5.905 -10.073 1.00 0.00 C ATOM 784 CD ARG A 56 5.517 5.233 -11.408 1.00 0.00 C ATOM 785 NE ARG A 56 5.720 6.205 -12.479 1.00 0.00 N ATOM 786 CZ ARG A 56 5.672 5.897 -13.770 1.00 0.00 C ATOM 787 NH1 ARG A 56 5.429 4.650 -14.149 1.00 0.00 N ATOM 788 NH2 ARG A 56 5.867 6.838 -14.685 1.00 0.00 N ATOM 0 H ARG A 56 3.228 3.739 -7.370 1.00 0.00 H new ATOM 0 HA ARG A 56 5.531 5.097 -7.350 1.00 0.00 H new ATOM 0 HB2 ARG A 56 4.674 3.980 -9.328 1.00 0.00 H new ATOM 0 HB3 ARG A 56 3.345 5.114 -9.462 1.00 0.00 H new ATOM 0 HG2 ARG A 56 4.724 6.852 -10.242 1.00 0.00 H new ATOM 0 HG3 ARG A 56 6.179 6.137 -9.577 1.00 0.00 H new ATOM 0 HD2 ARG A 56 6.402 4.603 -11.318 1.00 0.00 H new ATOM 0 HD3 ARG A 56 4.684 4.578 -11.666 1.00 0.00 H new ATOM 0 HE ARG A 56 5.909 7.174 -12.221 1.00 0.00 H new ATOM 0 HH11 ARG A 56 5.278 3.924 -13.448 1.00 0.00 H new ATOM 0 HH12 ARG A 56 5.393 4.416 -15.141 1.00 0.00 H new ATOM 0 HH21 ARG A 56 6.054 7.798 -14.397 1.00 0.00 H new ATOM 0 HH22 ARG A 56 5.830 6.601 -15.676 1.00 0.00 H new ATOM 802 N GLN A 57 3.074 7.299 -7.637 1.00 0.00 N ATOM 803 CA GLN A 57 2.741 8.708 -7.460 1.00 0.00 C ATOM 804 C GLN A 57 3.317 9.244 -6.154 1.00 0.00 C ATOM 805 O GLN A 57 3.872 10.342 -6.112 1.00 0.00 O ATOM 806 CB GLN A 57 1.224 8.900 -7.480 1.00 0.00 C ATOM 807 CG GLN A 57 0.651 9.076 -8.877 1.00 0.00 C ATOM 808 CD GLN A 57 -0.619 9.904 -8.888 1.00 0.00 C ATOM 809 OE1 GLN A 57 -1.695 9.416 -8.539 1.00 0.00 O ATOM 810 NE2 GLN A 57 -0.501 11.164 -9.288 1.00 0.00 N ATOM 0 H GLN A 57 2.284 6.708 -7.897 1.00 0.00 H new ATOM 0 HA GLN A 57 3.182 9.267 -8.285 1.00 0.00 H new ATOM 0 HB2 GLN A 57 0.751 8.039 -7.008 1.00 0.00 H new ATOM 0 HB3 GLN A 57 0.969 9.773 -6.879 1.00 0.00 H new ATOM 0 HG2 GLN A 57 1.396 9.553 -9.514 1.00 0.00 H new ATOM 0 HG3 GLN A 57 0.445 8.096 -9.307 1.00 0.00 H new ATOM 0 HE21 GLN A 57 0.410 11.527 -9.568 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -1.321 11.769 -9.315 1.00 0.00 H new ATOM 819 N CYS A 58 3.181 8.462 -5.088 1.00 0.00 N ATOM 820 CA CYS A 58 3.686 8.858 -3.779 1.00 0.00 C ATOM 821 C CYS A 58 5.191 8.626 -3.684 1.00 0.00 C ATOM 822 O CYS A 58 5.955 9.547 -3.395 1.00 0.00 O ATOM 823 CB CYS A 58 2.968 8.078 -2.675 1.00 0.00 C ATOM 824 SG CYS A 58 1.189 8.443 -2.544 1.00 0.00 S ATOM 0 H CYS A 58 2.725 7.550 -5.105 1.00 0.00 H new ATOM 0 HA CYS A 58 3.491 9.922 -3.649 1.00 0.00 H new ATOM 0 HB2 CYS A 58 3.097 7.011 -2.856 1.00 0.00 H new ATOM 0 HB3 CYS A 58 3.445 8.299 -1.720 1.00 0.00 H new ATOM 0 HG CYS A 58 1.012 9.730 -2.499 1.00 0.00 H new ATOM 829 N VAL A 59 5.611 7.388 -3.931 1.00 0.00 N ATOM 830 CA VAL A 59 7.024 7.035 -3.875 1.00 0.00 C ATOM 831 C VAL A 59 7.868 8.017 -4.679 1.00 0.00 C ATOM 832 O VAL A 59 9.029 8.267 -4.352 1.00 0.00 O ATOM 833 CB VAL A 59 7.267 5.610 -4.406 1.00 0.00 C ATOM 834 CG1 VAL A 59 8.750 5.272 -4.369 1.00 0.00 C ATOM 835 CG2 VAL A 59 6.462 4.598 -3.606 1.00 0.00 C ATOM 0 H VAL A 59 4.992 6.614 -4.172 1.00 0.00 H new ATOM 0 HA VAL A 59 7.321 7.080 -2.827 1.00 0.00 H new ATOM 0 HB VAL A 59 6.934 5.566 -5.443 1.00 0.00 H new ATOM 0 HG11 VAL A 59 8.902 4.261 -4.748 1.00 0.00 H new ATOM 0 HG12 VAL A 59 9.300 5.979 -4.990 1.00 0.00 H new ATOM 0 HG13 VAL A 59 9.112 5.333 -3.343 1.00 0.00 H new ATOM 0 HG21 VAL A 59 6.646 3.597 -3.995 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.762 4.641 -2.559 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.400 4.830 -3.689 1.00 0.00 H new