USER MOD reduce.3.24.130724 H: found=0, std=0, add=382, rem=0, adj=18 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 151:sc= -0.144 USER MOD Set 1.2: A 29 CYS SG : rot 123:sc= 0.867 USER MOD Set 1.3: A 55 CYS SG : rot 177:sc= 1.14 USER MOD Set 1.4: A 57 GLN : amide:sc= -1.22! C(o=-1.2!,f=-2.7!) USER MOD Set 1.5: A 58 CYS SG : rot 87:sc= -1.89 USER MOD Set 2.1: A 9 CYS SG : rot 143:sc= 0.819 USER MOD Set 2.2: A 12 CYS SG : rot -41:sc= -0.719 USER MOD Set 2.3: A 23 MET CE :methyl -149:sc= -0.211 (180deg=-0.435) USER MOD Set 2.4: A 34 HIS : no HE2:sc= -0.18 K(o=-1.5,f=-6.6) USER MOD Set 2.5: A 37 CYS SG : rot -159:sc= -1.22 USER MOD Set 3.1: A 10 THR OG1 : rot 74:sc= -0.949 USER MOD Set 3.2: A 31 GLN : amide:sc=-0.00196 K(o=-0.95,f=-1.8) USER MOD Set 3.3: A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.107 K(o=-0.11,f=-3.4!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -5.33! C(o=-5.3!,f=-8.4!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= -3.37! C(o=-3.4!,f=-8!) USER MOD Single : A 38 HIS : no HE2:sc= 1.45 K(o=1.4,f=-8.4!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 HIS : no HD1:sc= -0.0695 X(o=-0.07,f=-0.07) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0.0026 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 ----------------------------------------------------------------- ATOM 59 N GLY A 7 -12.571 -1.030 -3.874 1.00 0.00 N ATOM 60 CA GLY A 7 -11.229 -1.572 -3.762 1.00 0.00 C ATOM 61 C GLY A 7 -10.799 -2.317 -5.010 1.00 0.00 C ATOM 62 O GLY A 7 -10.407 -3.482 -4.941 1.00 0.00 O ATOM 0 HA2 GLY A 7 -10.528 -0.761 -3.567 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.183 -2.246 -2.906 1.00 0.00 H new ATOM 66 N VAL A 8 -10.873 -1.645 -6.154 1.00 0.00 N ATOM 67 CA VAL A 8 -10.489 -2.251 -7.423 1.00 0.00 C ATOM 68 C VAL A 8 -9.201 -1.635 -7.959 1.00 0.00 C ATOM 69 O VAL A 8 -8.739 -0.607 -7.463 1.00 0.00 O ATOM 70 CB VAL A 8 -11.599 -2.093 -8.479 1.00 0.00 C ATOM 71 CG1 VAL A 8 -11.477 -3.170 -9.547 1.00 0.00 C ATOM 72 CG2 VAL A 8 -12.970 -2.135 -7.821 1.00 0.00 C ATOM 0 H VAL A 8 -11.196 -0.680 -6.228 1.00 0.00 H new ATOM 0 HA VAL A 8 -10.328 -3.312 -7.231 1.00 0.00 H new ATOM 0 HB VAL A 8 -11.483 -1.122 -8.961 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -12.269 -3.043 -10.284 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -10.507 -3.087 -10.038 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -11.567 -4.153 -9.084 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -13.742 -2.022 -8.582 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -13.100 -3.090 -7.311 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -13.052 -1.324 -7.098 1.00 0.00 H new ATOM 82 N CYS A 9 -8.626 -2.270 -8.974 1.00 0.00 N ATOM 83 CA CYS A 9 -7.391 -1.786 -9.579 1.00 0.00 C ATOM 84 C CYS A 9 -7.597 -0.411 -10.209 1.00 0.00 C ATOM 85 O CYS A 9 -8.727 0.003 -10.468 1.00 0.00 O ATOM 86 CB CYS A 9 -6.894 -2.774 -10.636 1.00 0.00 C ATOM 87 SG CYS A 9 -5.136 -2.578 -11.069 1.00 0.00 S ATOM 0 H CYS A 9 -8.996 -3.122 -9.395 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.641 -1.698 -8.793 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -7.057 -3.789 -10.274 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.495 -2.657 -11.538 1.00 0.00 H new ATOM 0 HG CYS A 9 -4.608 -3.747 -11.282 1.00 0.00 H new ATOM 92 N THR A 10 -6.495 0.292 -10.454 1.00 0.00 N ATOM 93 CA THR A 10 -6.554 1.620 -11.052 1.00 0.00 C ATOM 94 C THR A 10 -6.067 1.594 -12.496 1.00 0.00 C ATOM 95 O THR A 10 -6.238 2.563 -13.236 1.00 0.00 O ATOM 96 CB THR A 10 -5.709 2.632 -10.256 1.00 0.00 C ATOM 97 OG1 THR A 10 -6.081 2.601 -8.873 1.00 0.00 O ATOM 98 CG2 THR A 10 -5.894 4.040 -10.804 1.00 0.00 C ATOM 0 H THR A 10 -5.552 -0.036 -10.248 1.00 0.00 H new ATOM 0 HA THR A 10 -7.598 1.931 -11.029 1.00 0.00 H new ATOM 0 HB THR A 10 -4.660 2.354 -10.356 1.00 0.00 H new ATOM 0 HG1 THR A 10 -5.727 1.787 -8.457 1.00 0.00 H new ATOM 0 HG21 THR A 10 -5.288 4.738 -10.226 1.00 0.00 H new ATOM 0 HG22 THR A 10 -5.583 4.068 -11.848 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.944 4.324 -10.730 1.00 0.00 H new ATOM 106 N ILE A 11 -5.461 0.479 -12.891 1.00 0.00 N ATOM 107 CA ILE A 11 -4.951 0.327 -14.249 1.00 0.00 C ATOM 108 C ILE A 11 -5.946 -0.421 -15.129 1.00 0.00 C ATOM 109 O ILE A 11 -6.347 0.068 -16.186 1.00 0.00 O ATOM 110 CB ILE A 11 -3.605 -0.421 -14.264 1.00 0.00 C ATOM 111 CG1 ILE A 11 -2.589 0.294 -13.371 1.00 0.00 C ATOM 112 CG2 ILE A 11 -3.079 -0.537 -15.687 1.00 0.00 C ATOM 113 CD1 ILE A 11 -2.621 -0.167 -11.931 1.00 0.00 C ATOM 0 H ILE A 11 -5.311 -0.332 -12.291 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.803 1.332 -14.645 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.761 -1.426 -13.872 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.588 0.135 -13.773 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.779 1.367 -13.405 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.127 -1.068 -15.681 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.797 -1.086 -16.297 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.936 0.460 -16.104 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.875 0.382 -11.356 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.610 0.018 -11.512 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.401 -1.234 -11.885 1.00 0.00 H new ATOM 125 N CYS A 12 -6.343 -1.609 -14.686 1.00 0.00 N ATOM 126 CA CYS A 12 -7.293 -2.425 -15.432 1.00 0.00 C ATOM 127 C CYS A 12 -8.673 -2.387 -14.780 1.00 0.00 C ATOM 128 O CYS A 12 -9.670 -2.765 -15.394 1.00 0.00 O ATOM 129 CB CYS A 12 -6.798 -3.870 -15.518 1.00 0.00 C ATOM 130 SG CYS A 12 -6.607 -4.689 -13.902 1.00 0.00 S ATOM 0 H CYS A 12 -6.021 -2.028 -13.814 1.00 0.00 H new ATOM 0 HA CYS A 12 -7.374 -2.015 -16.439 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.496 -4.446 -16.125 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.839 -3.884 -16.036 1.00 0.00 H new ATOM 0 HG CYS A 12 -6.078 -3.858 -13.054 1.00 0.00 H new ATOM 135 N GLN A 13 -8.720 -1.927 -13.534 1.00 0.00 N ATOM 136 CA GLN A 13 -9.977 -1.840 -12.800 1.00 0.00 C ATOM 137 C GLN A 13 -10.581 -3.224 -12.589 1.00 0.00 C ATOM 138 O GLN A 13 -11.758 -3.447 -12.873 1.00 0.00 O ATOM 139 CB GLN A 13 -10.967 -0.946 -13.547 1.00 0.00 C ATOM 140 CG GLN A 13 -10.883 0.519 -13.150 1.00 0.00 C ATOM 141 CD GLN A 13 -9.904 1.300 -14.005 1.00 0.00 C ATOM 142 OE1 GLN A 13 -9.300 0.757 -14.930 1.00 0.00 O ATOM 143 NE2 GLN A 13 -9.743 2.582 -13.700 1.00 0.00 N ATOM 0 H GLN A 13 -7.903 -1.609 -13.012 1.00 0.00 H new ATOM 0 HA GLN A 13 -9.769 -1.402 -11.824 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -10.787 -1.034 -14.618 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -11.979 -1.306 -13.363 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -11.872 0.971 -13.231 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -10.585 0.592 -12.104 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -10.264 2.991 -12.925 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -9.098 3.158 -14.241 1.00 0.00 H new ATOM 152 N GLU A 14 -9.768 -4.150 -12.090 1.00 0.00 N ATOM 153 CA GLU A 14 -10.224 -5.513 -11.843 1.00 0.00 C ATOM 154 C GLU A 14 -10.009 -5.903 -10.384 1.00 0.00 C ATOM 155 O GLU A 14 -8.941 -5.668 -9.820 1.00 0.00 O ATOM 156 CB GLU A 14 -9.489 -6.494 -12.759 1.00 0.00 C ATOM 157 CG GLU A 14 -10.037 -6.531 -14.176 1.00 0.00 C ATOM 158 CD GLU A 14 -11.352 -7.279 -14.274 1.00 0.00 C ATOM 159 OE1 GLU A 14 -12.411 -6.643 -14.089 1.00 0.00 O ATOM 160 OE2 GLU A 14 -11.323 -8.500 -14.536 1.00 0.00 O ATOM 0 H GLU A 14 -8.791 -3.981 -11.849 1.00 0.00 H new ATOM 0 HA GLU A 14 -11.292 -5.556 -12.058 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.433 -6.224 -12.794 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -9.549 -7.494 -12.329 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -10.176 -5.511 -14.534 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -9.305 -7.003 -14.832 1.00 0.00 H new ATOM 167 N GLU A 15 -11.031 -6.500 -9.780 1.00 0.00 N ATOM 168 CA GLU A 15 -10.954 -6.921 -8.386 1.00 0.00 C ATOM 169 C GLU A 15 -10.163 -8.220 -8.253 1.00 0.00 C ATOM 170 O GLU A 15 -9.497 -8.453 -7.244 1.00 0.00 O ATOM 171 CB GLU A 15 -12.358 -7.105 -7.806 1.00 0.00 C ATOM 172 CG GLU A 15 -13.053 -5.796 -7.470 1.00 0.00 C ATOM 173 CD GLU A 15 -14.506 -5.991 -7.082 1.00 0.00 C ATOM 174 OE1 GLU A 15 -14.813 -7.007 -6.423 1.00 0.00 O ATOM 175 OE2 GLU A 15 -15.336 -5.128 -7.436 1.00 0.00 O ATOM 0 H GLU A 15 -11.922 -6.703 -10.234 1.00 0.00 H new ATOM 0 HA GLU A 15 -10.437 -6.141 -7.826 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -12.968 -7.658 -8.521 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -12.293 -7.714 -6.904 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -12.524 -5.308 -6.651 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -12.997 -5.128 -8.329 1.00 0.00 H new ATOM 182 N TYR A 16 -10.243 -9.061 -9.278 1.00 0.00 N ATOM 183 CA TYR A 16 -9.538 -10.337 -9.275 1.00 0.00 C ATOM 184 C TYR A 16 -8.072 -10.149 -8.894 1.00 0.00 C ATOM 185 O TYR A 16 -7.365 -9.336 -9.488 1.00 0.00 O ATOM 186 CB TYR A 16 -9.638 -11.002 -10.649 1.00 0.00 C ATOM 187 CG TYR A 16 -8.499 -10.647 -11.578 1.00 0.00 C ATOM 188 CD1 TYR A 16 -7.209 -11.102 -11.333 1.00 0.00 C ATOM 189 CD2 TYR A 16 -8.712 -9.857 -12.700 1.00 0.00 C ATOM 190 CE1 TYR A 16 -6.165 -10.780 -12.178 1.00 0.00 C ATOM 191 CE2 TYR A 16 -7.675 -9.531 -13.552 1.00 0.00 C ATOM 192 CZ TYR A 16 -6.403 -9.995 -13.287 1.00 0.00 C ATOM 193 OH TYR A 16 -5.367 -9.671 -14.132 1.00 0.00 O ATOM 0 H TYR A 16 -10.789 -8.882 -10.121 1.00 0.00 H new ATOM 0 HA TYR A 16 -10.008 -10.981 -8.532 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -9.666 -12.084 -10.519 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.580 -10.713 -11.116 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -7.019 -11.718 -10.467 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -9.706 -9.491 -12.910 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -5.168 -11.141 -11.972 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.859 -8.916 -14.421 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.704 -9.114 -14.864 1.00 0.00 H new ATOM 203 N SER A 17 -7.624 -10.909 -7.900 1.00 0.00 N ATOM 204 CA SER A 17 -6.244 -10.826 -7.437 1.00 0.00 C ATOM 205 C SER A 17 -5.681 -12.215 -7.154 1.00 0.00 C ATOM 206 O SER A 17 -6.312 -13.026 -6.477 1.00 0.00 O ATOM 207 CB SER A 17 -6.158 -9.962 -6.177 1.00 0.00 C ATOM 208 OG SER A 17 -6.910 -10.528 -5.118 1.00 0.00 O ATOM 0 H SER A 17 -8.197 -11.589 -7.400 1.00 0.00 H new ATOM 0 HA SER A 17 -5.649 -10.366 -8.226 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.116 -9.859 -5.873 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.527 -8.960 -6.394 1.00 0.00 H new ATOM 0 HG SER A 17 -6.837 -9.958 -4.324 1.00 0.00 H new ATOM 214 N GLU A 18 -4.488 -12.481 -7.677 1.00 0.00 N ATOM 215 CA GLU A 18 -3.840 -13.773 -7.481 1.00 0.00 C ATOM 216 C GLU A 18 -2.330 -13.659 -7.674 1.00 0.00 C ATOM 217 O GLU A 18 -1.857 -13.312 -8.755 1.00 0.00 O ATOM 218 CB GLU A 18 -4.412 -14.808 -8.451 1.00 0.00 C ATOM 219 CG GLU A 18 -3.779 -16.183 -8.318 1.00 0.00 C ATOM 220 CD GLU A 18 -4.427 -17.214 -9.221 1.00 0.00 C ATOM 221 OE1 GLU A 18 -4.470 -16.984 -10.448 1.00 0.00 O ATOM 222 OE2 GLU A 18 -4.892 -18.250 -8.702 1.00 0.00 O ATOM 0 H GLU A 18 -3.951 -11.820 -8.239 1.00 0.00 H new ATOM 0 HA GLU A 18 -4.035 -14.097 -6.459 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -5.486 -14.894 -8.285 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -4.275 -14.451 -9.472 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -2.717 -16.114 -8.555 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -3.854 -16.515 -7.282 1.00 0.00 H new ATOM 229 N ALA A 19 -1.580 -13.953 -6.617 1.00 0.00 N ATOM 230 CA ALA A 19 -0.125 -13.885 -6.669 1.00 0.00 C ATOM 231 C ALA A 19 0.428 -14.804 -7.753 1.00 0.00 C ATOM 232 O ALA A 19 -0.175 -15.817 -8.109 1.00 0.00 O ATOM 233 CB ALA A 19 0.469 -14.244 -5.316 1.00 0.00 C ATOM 0 H ALA A 19 -1.956 -14.241 -5.714 1.00 0.00 H new ATOM 0 HA ALA A 19 0.158 -12.862 -6.917 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.556 -14.189 -5.370 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.107 -13.544 -4.563 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.170 -15.256 -5.044 1.00 0.00 H new ATOM 239 N PRO A 20 1.603 -14.445 -8.291 1.00 0.00 N ATOM 240 CA PRO A 20 2.329 -13.242 -7.875 1.00 0.00 C ATOM 241 C PRO A 20 1.627 -11.961 -8.312 1.00 0.00 C ATOM 242 O PRO A 20 2.109 -10.859 -8.054 1.00 0.00 O ATOM 243 CB PRO A 20 3.679 -13.379 -8.585 1.00 0.00 C ATOM 244 CG PRO A 20 3.398 -14.235 -9.771 1.00 0.00 C ATOM 245 CD PRO A 20 2.312 -15.186 -9.348 1.00 0.00 C ATOM 0 HA PRO A 20 2.407 -13.168 -6.790 1.00 0.00 H new ATOM 0 HB2 PRO A 20 4.070 -12.406 -8.883 1.00 0.00 H new ATOM 0 HB3 PRO A 20 4.424 -13.837 -7.934 1.00 0.00 H new ATOM 0 HG2 PRO A 20 3.079 -13.632 -10.621 1.00 0.00 H new ATOM 0 HG3 PRO A 20 4.291 -14.776 -10.082 1.00 0.00 H new ATOM 0 HD2 PRO A 20 1.650 -15.435 -10.178 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.722 -16.124 -8.975 1.00 0.00 H new ATOM 253 N ASN A 21 0.484 -12.114 -8.973 1.00 0.00 N ATOM 254 CA ASN A 21 -0.286 -10.968 -9.444 1.00 0.00 C ATOM 255 C ASN A 21 -1.340 -10.561 -8.419 1.00 0.00 C ATOM 256 O ASN A 21 -2.533 -10.533 -8.720 1.00 0.00 O ATOM 257 CB ASN A 21 -0.956 -11.293 -10.781 1.00 0.00 C ATOM 258 CG ASN A 21 -1.457 -10.052 -11.493 1.00 0.00 C ATOM 259 OD1 ASN A 21 -1.268 -8.932 -11.019 1.00 0.00 O ATOM 260 ND2 ASN A 21 -2.101 -10.246 -12.638 1.00 0.00 N ATOM 0 H ASN A 21 0.071 -13.020 -9.195 1.00 0.00 H new ATOM 0 HA ASN A 21 0.400 -10.133 -9.582 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.246 -11.815 -11.423 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.791 -11.973 -10.610 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.462 -9.448 -13.162 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.235 -11.193 -12.994 1.00 0.00 H new ATOM 267 N GLU A 22 -0.890 -10.247 -7.209 1.00 0.00 N ATOM 268 CA GLU A 22 -1.795 -9.842 -6.139 1.00 0.00 C ATOM 269 C GLU A 22 -2.132 -8.357 -6.245 1.00 0.00 C ATOM 270 O GLU A 22 -1.600 -7.649 -7.099 1.00 0.00 O ATOM 271 CB GLU A 22 -1.172 -10.139 -4.774 1.00 0.00 C ATOM 272 CG GLU A 22 -1.527 -11.513 -4.229 1.00 0.00 C ATOM 273 CD GLU A 22 -0.681 -11.902 -3.032 1.00 0.00 C ATOM 274 OE1 GLU A 22 0.562 -11.885 -3.153 1.00 0.00 O ATOM 275 OE2 GLU A 22 -1.262 -12.223 -1.975 1.00 0.00 O ATOM 0 H GLU A 22 0.095 -10.265 -6.945 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.717 -10.414 -6.241 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.088 -10.058 -4.853 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.497 -9.380 -4.063 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.579 -11.526 -3.945 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.400 -12.256 -5.016 1.00 0.00 H new ATOM 282 N MET A 23 -3.020 -7.895 -5.371 1.00 0.00 N ATOM 283 CA MET A 23 -3.428 -6.494 -5.365 1.00 0.00 C ATOM 284 C MET A 23 -2.924 -5.787 -4.111 1.00 0.00 C ATOM 285 O MET A 23 -3.014 -6.322 -3.006 1.00 0.00 O ATOM 286 CB MET A 23 -4.951 -6.384 -5.450 1.00 0.00 C ATOM 287 CG MET A 23 -5.470 -4.970 -5.251 1.00 0.00 C ATOM 288 SD MET A 23 -7.253 -4.844 -5.487 1.00 0.00 S ATOM 289 CE MET A 23 -7.373 -5.017 -7.265 1.00 0.00 C ATOM 0 H MET A 23 -3.471 -8.469 -4.658 1.00 0.00 H new ATOM 0 HA MET A 23 -2.987 -6.009 -6.236 1.00 0.00 H new ATOM 0 HB2 MET A 23 -5.280 -6.749 -6.423 1.00 0.00 H new ATOM 0 HB3 MET A 23 -5.397 -7.035 -4.698 1.00 0.00 H new ATOM 0 HG2 MET A 23 -5.216 -4.632 -4.246 1.00 0.00 H new ATOM 0 HG3 MET A 23 -4.967 -4.301 -5.949 1.00 0.00 H new ATOM 0 HE1 MET A 23 -8.229 -4.448 -7.629 1.00 0.00 H new ATOM 0 HE2 MET A 23 -6.462 -4.639 -7.730 1.00 0.00 H new ATOM 0 HE3 MET A 23 -7.501 -6.069 -7.520 1.00 0.00 H new ATOM 299 N VAL A 24 -2.394 -4.581 -4.289 1.00 0.00 N ATOM 300 CA VAL A 24 -1.877 -3.800 -3.172 1.00 0.00 C ATOM 301 C VAL A 24 -2.509 -2.413 -3.132 1.00 0.00 C ATOM 302 O VAL A 24 -2.452 -1.666 -4.109 1.00 0.00 O ATOM 303 CB VAL A 24 -0.346 -3.653 -3.251 1.00 0.00 C ATOM 304 CG1 VAL A 24 0.177 -2.864 -2.060 1.00 0.00 C ATOM 305 CG2 VAL A 24 0.317 -5.020 -3.328 1.00 0.00 C ATOM 0 H VAL A 24 -2.311 -4.124 -5.197 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.136 -4.340 -2.261 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.098 -3.102 -4.158 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.261 -2.770 -2.133 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.273 -1.871 -2.055 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.081 -3.384 -1.137 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.399 -4.897 -3.383 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.062 -5.598 -2.440 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.034 -5.545 -4.216 1.00 0.00 H new ATOM 315 N ILE A 25 -3.110 -2.075 -1.996 1.00 0.00 N ATOM 316 CA ILE A 25 -3.751 -0.777 -1.829 1.00 0.00 C ATOM 317 C ILE A 25 -2.773 0.251 -1.271 1.00 0.00 C ATOM 318 O ILE A 25 -1.997 -0.044 -0.360 1.00 0.00 O ATOM 319 CB ILE A 25 -4.971 -0.868 -0.894 1.00 0.00 C ATOM 320 CG1 ILE A 25 -5.966 -1.906 -1.417 1.00 0.00 C ATOM 321 CG2 ILE A 25 -5.638 0.492 -0.759 1.00 0.00 C ATOM 322 CD1 ILE A 25 -6.557 -1.551 -2.764 1.00 0.00 C ATOM 0 H ILE A 25 -3.166 -2.682 -1.178 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.084 -0.460 -2.817 1.00 0.00 H new ATOM 0 HB ILE A 25 -4.631 -1.183 0.092 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.466 -2.872 -1.492 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.773 -2.020 -0.694 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.499 0.411 -0.095 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -4.927 1.207 -0.345 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -5.968 0.835 -1.740 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -7.253 -2.331 -3.073 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -7.086 -0.601 -2.690 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.758 -1.465 -3.501 1.00 0.00 H new ATOM 334 N CYS A 26 -2.815 1.460 -1.821 1.00 0.00 N ATOM 335 CA CYS A 26 -1.934 2.533 -1.378 1.00 0.00 C ATOM 336 C CYS A 26 -2.385 3.086 -0.029 1.00 0.00 C ATOM 337 O CYS A 26 -3.579 3.133 0.266 1.00 0.00 O ATOM 338 CB CYS A 26 -1.903 3.657 -2.417 1.00 0.00 C ATOM 339 SG CYS A 26 -0.917 5.104 -1.917 1.00 0.00 S ATOM 0 H CYS A 26 -3.451 1.721 -2.575 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.931 2.122 -1.265 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.502 3.263 -3.351 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.925 3.979 -2.619 1.00 0.00 H new ATOM 0 HG CYS A 26 -0.426 5.681 -2.974 1.00 0.00 H new ATOM 344 N ASP A 27 -1.421 3.502 0.785 1.00 0.00 N ATOM 345 CA ASP A 27 -1.718 4.052 2.102 1.00 0.00 C ATOM 346 C ASP A 27 -2.160 5.509 1.996 1.00 0.00 C ATOM 347 O ASP A 27 -3.052 5.953 2.720 1.00 0.00 O ATOM 348 CB ASP A 27 -0.494 3.943 3.012 1.00 0.00 C ATOM 349 CG ASP A 27 -0.853 4.043 4.482 1.00 0.00 C ATOM 350 OD1 ASP A 27 -1.676 4.914 4.833 1.00 0.00 O ATOM 351 OD2 ASP A 27 -0.311 3.251 5.281 1.00 0.00 O ATOM 0 H ASP A 27 -0.428 3.469 0.556 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.535 3.474 2.534 1.00 0.00 H new ATOM 0 HB2 ASP A 27 0.008 2.993 2.828 1.00 0.00 H new ATOM 0 HB3 ASP A 27 0.214 4.732 2.760 1.00 0.00 H new ATOM 356 N LYS A 28 -1.530 6.248 1.090 1.00 0.00 N ATOM 357 CA LYS A 28 -1.857 7.654 0.887 1.00 0.00 C ATOM 358 C LYS A 28 -3.177 7.804 0.137 1.00 0.00 C ATOM 359 O LYS A 28 -4.200 8.157 0.724 1.00 0.00 O ATOM 360 CB LYS A 28 -0.737 8.354 0.114 1.00 0.00 C ATOM 361 CG LYS A 28 -0.951 9.849 -0.047 1.00 0.00 C ATOM 362 CD LYS A 28 0.370 10.592 -0.158 1.00 0.00 C ATOM 363 CE LYS A 28 1.083 10.666 1.184 1.00 0.00 C ATOM 364 NZ LYS A 28 2.551 10.858 1.022 1.00 0.00 N ATOM 0 H LYS A 28 -0.789 5.896 0.484 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.961 8.121 1.866 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.209 8.184 0.628 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.649 7.900 -0.873 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.552 10.038 -0.937 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.514 10.231 0.805 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.010 10.091 -0.884 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.191 11.600 -0.532 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.672 11.488 1.769 1.00 0.00 H new ATOM 0 HE3 LYS A 28 0.896 9.751 1.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.001 10.903 1.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.948 10.061 0.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.731 11.744 0.508 1.00 0.00 H new ATOM 378 N CYS A 29 -3.147 7.531 -1.163 1.00 0.00 N ATOM 379 CA CYS A 29 -4.340 7.633 -1.995 1.00 0.00 C ATOM 380 C CYS A 29 -5.437 6.700 -1.489 1.00 0.00 C ATOM 381 O CYS A 29 -6.469 7.149 -0.993 1.00 0.00 O ATOM 382 CB CYS A 29 -4.004 7.302 -3.450 1.00 0.00 C ATOM 383 SG CYS A 29 -2.442 8.034 -4.037 1.00 0.00 S ATOM 0 H CYS A 29 -2.308 7.237 -1.664 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.705 8.659 -1.939 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.950 6.219 -3.562 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.817 7.648 -4.088 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.653 7.091 -4.460 1.00 0.00 H new ATOM 388 N GLY A 30 -5.204 5.397 -1.620 1.00 0.00 N ATOM 389 CA GLY A 30 -6.180 4.421 -1.172 1.00 0.00 C ATOM 390 C GLY A 30 -6.704 3.563 -2.307 1.00 0.00 C ATOM 391 O GLY A 30 -7.817 3.042 -2.236 1.00 0.00 O ATOM 0 H GLY A 30 -4.357 5.001 -2.028 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.728 3.780 -0.415 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.014 4.937 -0.696 1.00 0.00 H new ATOM 395 N GLN A 31 -5.902 3.417 -3.356 1.00 0.00 N ATOM 396 CA GLN A 31 -6.293 2.618 -4.511 1.00 0.00 C ATOM 397 C GLN A 31 -5.420 1.373 -4.633 1.00 0.00 C ATOM 398 O GLN A 31 -4.315 1.323 -4.095 1.00 0.00 O ATOM 399 CB GLN A 31 -6.195 3.451 -5.790 1.00 0.00 C ATOM 400 CG GLN A 31 -7.259 4.531 -5.896 1.00 0.00 C ATOM 401 CD GLN A 31 -7.554 4.922 -7.331 1.00 0.00 C ATOM 402 OE1 GLN A 31 -6.653 5.297 -8.082 1.00 0.00 O ATOM 403 NE2 GLN A 31 -8.820 4.836 -7.720 1.00 0.00 N ATOM 0 H GLN A 31 -4.977 3.841 -3.430 1.00 0.00 H new ATOM 0 HA GLN A 31 -7.327 2.302 -4.369 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -5.211 3.917 -5.836 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -6.274 2.789 -6.652 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -8.176 4.179 -5.424 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -6.933 5.412 -5.343 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -9.535 4.520 -7.064 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -9.078 5.086 -8.675 1.00 0.00 H new ATOM 412 N GLY A 32 -5.925 0.370 -5.344 1.00 0.00 N ATOM 413 CA GLY A 32 -5.179 -0.862 -5.523 1.00 0.00 C ATOM 414 C GLY A 32 -4.376 -0.872 -6.809 1.00 0.00 C ATOM 415 O GLY A 32 -4.713 -0.173 -7.765 1.00 0.00 O ATOM 0 H GLY A 32 -6.838 0.388 -5.799 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.506 -1.002 -4.677 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.870 -1.705 -5.523 1.00 0.00 H new ATOM 419 N TYR A 33 -3.312 -1.666 -6.834 1.00 0.00 N ATOM 420 CA TYR A 33 -2.456 -1.761 -8.011 1.00 0.00 C ATOM 421 C TYR A 33 -1.859 -3.159 -8.139 1.00 0.00 C ATOM 422 O TYR A 33 -0.974 -3.541 -7.374 1.00 0.00 O ATOM 423 CB TYR A 33 -1.337 -0.721 -7.939 1.00 0.00 C ATOM 424 CG TYR A 33 -1.837 0.706 -7.909 1.00 0.00 C ATOM 425 CD1 TYR A 33 -2.468 1.217 -6.781 1.00 0.00 C ATOM 426 CD2 TYR A 33 -1.679 1.542 -9.007 1.00 0.00 C ATOM 427 CE1 TYR A 33 -2.927 2.520 -6.749 1.00 0.00 C ATOM 428 CE2 TYR A 33 -2.134 2.846 -8.983 1.00 0.00 C ATOM 429 CZ TYR A 33 -2.757 3.330 -7.852 1.00 0.00 C ATOM 430 OH TYR A 33 -3.212 4.629 -7.825 1.00 0.00 O ATOM 0 H TYR A 33 -3.021 -2.254 -6.053 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.069 -1.565 -8.891 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.738 -0.906 -7.048 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.678 -0.848 -8.798 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.602 0.585 -5.915 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.192 1.166 -9.895 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -3.416 2.902 -5.865 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.003 3.483 -9.845 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.013 5.063 -8.681 1.00 0.00 H new ATOM 440 N HIS A 34 -2.351 -3.918 -9.113 1.00 0.00 N ATOM 441 CA HIS A 34 -1.866 -5.274 -9.344 1.00 0.00 C ATOM 442 C HIS A 34 -0.354 -5.284 -9.547 1.00 0.00 C ATOM 443 O HIS A 34 0.209 -4.356 -10.127 1.00 0.00 O ATOM 444 CB HIS A 34 -2.559 -5.886 -10.562 1.00 0.00 C ATOM 445 CG HIS A 34 -4.010 -6.182 -10.339 1.00 0.00 C ATOM 446 ND1 HIS A 34 -4.986 -5.915 -11.277 1.00 0.00 N ATOM 447 CD2 HIS A 34 -4.650 -6.728 -9.279 1.00 0.00 C ATOM 448 CE1 HIS A 34 -6.163 -6.282 -10.802 1.00 0.00 C ATOM 449 NE2 HIS A 34 -5.986 -6.779 -9.591 1.00 0.00 N ATOM 0 H HIS A 34 -3.085 -3.617 -9.755 1.00 0.00 H new ATOM 0 HA HIS A 34 -2.101 -5.871 -8.463 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -2.461 -5.204 -11.406 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -2.046 -6.808 -10.836 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -4.824 -5.499 -12.194 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -4.194 -7.062 -8.358 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -7.108 -6.191 -11.316 1.00 0.00 H new ATOM 457 N GLN A 35 0.296 -6.337 -9.064 1.00 0.00 N ATOM 458 CA GLN A 35 1.743 -6.465 -9.192 1.00 0.00 C ATOM 459 C GLN A 35 2.160 -6.496 -10.658 1.00 0.00 C ATOM 460 O GLN A 35 3.303 -6.186 -10.997 1.00 0.00 O ATOM 461 CB GLN A 35 2.229 -7.732 -8.484 1.00 0.00 C ATOM 462 CG GLN A 35 2.106 -7.669 -6.971 1.00 0.00 C ATOM 463 CD GLN A 35 2.651 -8.908 -6.288 1.00 0.00 C ATOM 464 OE1 GLN A 35 1.918 -9.635 -5.618 1.00 0.00 O ATOM 465 NE2 GLN A 35 3.945 -9.154 -6.456 1.00 0.00 N ATOM 0 H GLN A 35 -0.156 -7.114 -8.581 1.00 0.00 H new ATOM 0 HA GLN A 35 2.202 -5.595 -8.722 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.658 -8.585 -8.851 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.272 -7.909 -8.748 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.639 -6.792 -6.603 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.058 -7.541 -6.701 1.00 0.00 H new ATOM 0 HE21 GLN A 35 4.515 -8.524 -7.020 1.00 0.00 H new ATOM 0 HE22 GLN A 35 4.369 -9.973 -6.021 1.00 0.00 H new ATOM 474 N LEU A 36 1.227 -6.873 -11.525 1.00 0.00 N ATOM 475 CA LEU A 36 1.497 -6.945 -12.957 1.00 0.00 C ATOM 476 C LEU A 36 1.108 -5.644 -13.651 1.00 0.00 C ATOM 477 O LEU A 36 1.545 -5.369 -14.769 1.00 0.00 O ATOM 478 CB LEU A 36 0.736 -8.116 -13.582 1.00 0.00 C ATOM 479 CG LEU A 36 1.313 -9.508 -13.319 1.00 0.00 C ATOM 480 CD1 LEU A 36 0.531 -10.563 -14.085 1.00 0.00 C ATOM 481 CD2 LEU A 36 2.787 -9.554 -13.696 1.00 0.00 C ATOM 0 H LEU A 36 0.277 -7.134 -11.262 1.00 0.00 H new ATOM 0 HA LEU A 36 2.567 -7.102 -13.092 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.290 -8.094 -13.214 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.692 -7.961 -14.660 1.00 0.00 H new ATOM 0 HG LEU A 36 1.224 -9.722 -12.254 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.956 -11.547 -13.886 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.511 -10.546 -13.766 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.587 -10.353 -15.153 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.181 -10.552 -13.502 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.899 -9.319 -14.754 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.338 -8.825 -13.102 1.00 0.00 H new ATOM 493 N CYS A 37 0.286 -4.844 -12.980 1.00 0.00 N ATOM 494 CA CYS A 37 -0.161 -3.570 -13.530 1.00 0.00 C ATOM 495 C CYS A 37 0.784 -2.442 -13.125 1.00 0.00 C ATOM 496 O CYS A 37 1.265 -1.687 -13.972 1.00 0.00 O ATOM 497 CB CYS A 37 -1.581 -3.256 -13.054 1.00 0.00 C ATOM 498 SG CYS A 37 -2.867 -4.296 -13.817 1.00 0.00 S ATOM 0 H CYS A 37 -0.084 -5.056 -12.054 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.158 -3.650 -14.617 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.625 -3.377 -11.972 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.801 -2.210 -13.267 1.00 0.00 H new ATOM 0 HG CYS A 37 -4.020 -3.703 -13.718 1.00 0.00 H new ATOM 503 N HIS A 38 1.046 -2.333 -11.827 1.00 0.00 N ATOM 504 CA HIS A 38 1.934 -1.298 -11.310 1.00 0.00 C ATOM 505 C HIS A 38 3.308 -1.383 -11.967 1.00 0.00 C ATOM 506 O HIS A 38 3.794 -2.472 -12.278 1.00 0.00 O ATOM 507 CB HIS A 38 2.072 -1.426 -9.793 1.00 0.00 C ATOM 508 CG HIS A 38 2.739 -0.248 -9.150 1.00 0.00 C ATOM 509 ND1 HIS A 38 4.108 -0.121 -9.050 1.00 0.00 N ATOM 510 CD2 HIS A 38 2.216 0.860 -8.576 1.00 0.00 C ATOM 511 CE1 HIS A 38 4.398 1.014 -8.439 1.00 0.00 C ATOM 512 NE2 HIS A 38 3.268 1.629 -8.142 1.00 0.00 N ATOM 0 H HIS A 38 0.656 -2.949 -11.113 1.00 0.00 H new ATOM 0 HA HIS A 38 1.497 -0.328 -11.547 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.082 -1.556 -9.356 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.642 -2.326 -9.563 1.00 0.00 H new ATOM 0 HD1 HIS A 38 4.790 -0.797 -9.394 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.167 1.096 -8.477 1.00 0.00 H new ATOM 0 HE1 HIS A 38 5.391 1.377 -8.220 1.00 0.00 H new ATOM 520 N THR A 39 3.931 -0.228 -12.177 1.00 0.00 N ATOM 521 CA THR A 39 5.248 -0.172 -12.799 1.00 0.00 C ATOM 522 C THR A 39 6.190 0.732 -12.012 1.00 0.00 C ATOM 523 O THR A 39 5.913 1.910 -11.783 1.00 0.00 O ATOM 524 CB THR A 39 5.163 0.336 -14.251 1.00 0.00 C ATOM 525 OG1 THR A 39 4.291 -0.507 -15.014 1.00 0.00 O ATOM 526 CG2 THR A 39 6.540 0.365 -14.896 1.00 0.00 C ATOM 0 H THR A 39 3.545 0.682 -11.925 1.00 0.00 H new ATOM 0 HA THR A 39 5.640 -1.189 -12.800 1.00 0.00 H new ATOM 0 HB THR A 39 4.766 1.351 -14.235 1.00 0.00 H new ATOM 0 HG1 THR A 39 4.241 -0.177 -15.935 1.00 0.00 H new ATOM 0 HG21 THR A 39 6.454 0.727 -15.921 1.00 0.00 H new ATOM 0 HG22 THR A 39 7.193 1.029 -14.330 1.00 0.00 H new ATOM 0 HG23 THR A 39 6.961 -0.640 -14.900 1.00 0.00 H new ATOM 534 N PRO A 40 7.332 0.171 -11.586 1.00 0.00 N ATOM 535 CA PRO A 40 7.672 -1.230 -11.851 1.00 0.00 C ATOM 536 C PRO A 40 6.790 -2.198 -11.071 1.00 0.00 C ATOM 537 O PRO A 40 6.087 -1.802 -10.141 1.00 0.00 O ATOM 538 CB PRO A 40 9.126 -1.336 -11.385 1.00 0.00 C ATOM 539 CG PRO A 40 9.277 -0.259 -10.367 1.00 0.00 C ATOM 540 CD PRO A 40 8.377 0.861 -10.812 1.00 0.00 C ATOM 0 HA PRO A 40 7.526 -1.494 -12.898 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.334 -2.317 -10.957 1.00 0.00 H new ATOM 0 HB3 PRO A 40 9.819 -1.196 -12.215 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.995 -0.616 -9.376 1.00 0.00 H new ATOM 0 HG3 PRO A 40 10.313 0.075 -10.303 1.00 0.00 H new ATOM 0 HD2 PRO A 40 7.958 1.401 -9.963 1.00 0.00 H new ATOM 0 HD3 PRO A 40 8.913 1.590 -11.420 1.00 0.00 H new ATOM 548 N HIS A 41 6.832 -3.470 -11.455 1.00 0.00 N ATOM 549 CA HIS A 41 6.037 -4.496 -10.790 1.00 0.00 C ATOM 550 C HIS A 41 6.337 -4.532 -9.294 1.00 0.00 C ATOM 551 O HIS A 41 7.451 -4.857 -8.883 1.00 0.00 O ATOM 552 CB HIS A 41 6.313 -5.867 -11.409 1.00 0.00 C ATOM 553 CG HIS A 41 6.141 -5.897 -12.897 1.00 0.00 C ATOM 554 ND1 HIS A 41 7.026 -6.529 -13.744 1.00 0.00 N ATOM 555 CD2 HIS A 41 5.177 -5.369 -13.688 1.00 0.00 C ATOM 556 CE1 HIS A 41 6.615 -6.387 -14.992 1.00 0.00 C ATOM 557 NE2 HIS A 41 5.495 -5.688 -14.985 1.00 0.00 N ATOM 0 H HIS A 41 7.408 -3.815 -12.223 1.00 0.00 H new ATOM 0 HA HIS A 41 4.984 -4.249 -10.926 1.00 0.00 H new ATOM 0 HB2 HIS A 41 7.331 -6.170 -11.163 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.645 -6.601 -10.959 1.00 0.00 H new ATOM 0 HD2 HIS A 41 4.318 -4.803 -13.360 1.00 0.00 H new ATOM 0 HE1 HIS A 41 7.111 -6.777 -15.869 1.00 0.00 H new ATOM 0 HE2 HIS A 41 4.954 -5.427 -15.809 1.00 0.00 H new ATOM 565 N ILE A 42 5.337 -4.195 -8.487 1.00 0.00 N ATOM 566 CA ILE A 42 5.495 -4.188 -7.038 1.00 0.00 C ATOM 567 C ILE A 42 6.135 -5.483 -6.549 1.00 0.00 C ATOM 568 O ILE A 42 5.824 -6.567 -7.043 1.00 0.00 O ATOM 569 CB ILE A 42 4.143 -3.996 -6.325 1.00 0.00 C ATOM 570 CG1 ILE A 42 3.479 -2.697 -6.786 1.00 0.00 C ATOM 571 CG2 ILE A 42 4.336 -3.993 -4.816 1.00 0.00 C ATOM 572 CD1 ILE A 42 1.981 -2.677 -6.577 1.00 0.00 C ATOM 0 H ILE A 42 4.409 -3.923 -8.812 1.00 0.00 H new ATOM 0 HA ILE A 42 6.147 -3.349 -6.796 1.00 0.00 H new ATOM 0 HB ILE A 42 3.489 -4.828 -6.586 1.00 0.00 H new ATOM 0 HG12 ILE A 42 3.924 -1.860 -6.248 1.00 0.00 H new ATOM 0 HG13 ILE A 42 3.692 -2.545 -7.844 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.372 -3.856 -4.326 1.00 0.00 H new ATOM 0 HG22 ILE A 42 4.771 -4.942 -4.503 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.004 -3.178 -4.536 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.578 -1.727 -6.926 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.525 -3.493 -7.137 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.760 -2.797 -5.516 1.00 0.00 H new ATOM 584 N ASP A 43 7.030 -5.363 -5.574 1.00 0.00 N ATOM 585 CA ASP A 43 7.713 -6.524 -5.016 1.00 0.00 C ATOM 586 C ASP A 43 6.807 -7.269 -4.040 1.00 0.00 C ATOM 587 O ASP A 43 6.262 -6.677 -3.108 1.00 0.00 O ATOM 588 CB ASP A 43 9.000 -6.095 -4.310 1.00 0.00 C ATOM 589 CG ASP A 43 10.191 -6.065 -5.247 1.00 0.00 C ATOM 590 OD1 ASP A 43 10.210 -6.860 -6.210 1.00 0.00 O ATOM 591 OD2 ASP A 43 11.105 -5.245 -5.018 1.00 0.00 O ATOM 0 H ASP A 43 7.299 -4.473 -5.154 1.00 0.00 H new ATOM 0 HA ASP A 43 7.965 -7.196 -5.836 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.859 -5.106 -3.874 1.00 0.00 H new ATOM 0 HB3 ASP A 43 9.206 -6.780 -3.487 1.00 0.00 H new ATOM 596 N SER A 44 6.651 -8.570 -4.261 1.00 0.00 N ATOM 597 CA SER A 44 5.808 -9.395 -3.404 1.00 0.00 C ATOM 598 C SER A 44 6.144 -9.171 -1.933 1.00 0.00 C ATOM 599 O SER A 44 5.252 -9.034 -1.095 1.00 0.00 O ATOM 600 CB SER A 44 5.977 -10.874 -3.758 1.00 0.00 C ATOM 601 OG SER A 44 7.334 -11.270 -3.659 1.00 0.00 O ATOM 0 H SER A 44 7.097 -9.076 -5.026 1.00 0.00 H new ATOM 0 HA SER A 44 4.770 -9.105 -3.570 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.368 -11.483 -3.090 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.616 -11.052 -4.771 1.00 0.00 H new ATOM 0 HG SER A 44 7.415 -12.219 -3.888 1.00 0.00 H new ATOM 607 N SER A 45 7.437 -9.135 -1.626 1.00 0.00 N ATOM 608 CA SER A 45 7.892 -8.932 -0.256 1.00 0.00 C ATOM 609 C SER A 45 6.960 -7.983 0.491 1.00 0.00 C ATOM 610 O SER A 45 6.352 -8.355 1.495 1.00 0.00 O ATOM 611 CB SER A 45 9.317 -8.376 -0.247 1.00 0.00 C ATOM 612 OG SER A 45 10.181 -9.172 -1.040 1.00 0.00 O ATOM 0 H SER A 45 8.188 -9.244 -2.308 1.00 0.00 H new ATOM 0 HA SER A 45 7.882 -9.897 0.251 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.314 -7.353 -0.623 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.690 -8.339 0.777 1.00 0.00 H new ATOM 0 HG SER A 45 11.085 -8.794 -1.019 1.00 0.00 H new ATOM 618 N VAL A 46 6.852 -6.755 -0.007 1.00 0.00 N ATOM 619 CA VAL A 46 5.993 -5.753 0.612 1.00 0.00 C ATOM 620 C VAL A 46 4.701 -6.377 1.127 1.00 0.00 C ATOM 621 O VAL A 46 4.304 -6.153 2.271 1.00 0.00 O ATOM 622 CB VAL A 46 5.645 -4.624 -0.377 1.00 0.00 C ATOM 623 CG1 VAL A 46 4.696 -3.624 0.265 1.00 0.00 C ATOM 624 CG2 VAL A 46 6.911 -3.934 -0.863 1.00 0.00 C ATOM 0 H VAL A 46 7.348 -6.431 -0.837 1.00 0.00 H new ATOM 0 HA VAL A 46 6.550 -5.334 1.450 1.00 0.00 H new ATOM 0 HB VAL A 46 5.143 -5.062 -1.239 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.462 -2.834 -0.449 1.00 0.00 H new ATOM 0 HG12 VAL A 46 3.777 -4.131 0.559 1.00 0.00 H new ATOM 0 HG13 VAL A 46 5.168 -3.189 1.146 1.00 0.00 H new ATOM 0 HG21 VAL A 46 6.647 -3.139 -1.561 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.443 -3.508 -0.012 1.00 0.00 H new ATOM 0 HG23 VAL A 46 7.551 -4.660 -1.365 1.00 0.00 H new ATOM 634 N ILE A 47 4.049 -7.162 0.276 1.00 0.00 N ATOM 635 CA ILE A 47 2.803 -7.821 0.645 1.00 0.00 C ATOM 636 C ILE A 47 3.023 -8.818 1.778 1.00 0.00 C ATOM 637 O ILE A 47 2.333 -8.779 2.796 1.00 0.00 O ATOM 638 CB ILE A 47 2.176 -8.555 -0.555 1.00 0.00 C ATOM 639 CG1 ILE A 47 1.893 -7.570 -1.691 1.00 0.00 C ATOM 640 CG2 ILE A 47 0.899 -9.266 -0.133 1.00 0.00 C ATOM 641 CD1 ILE A 47 1.597 -8.242 -3.014 1.00 0.00 C ATOM 0 H ILE A 47 4.364 -7.357 -0.674 1.00 0.00 H new ATOM 0 HA ILE A 47 2.120 -7.040 0.979 1.00 0.00 H new ATOM 0 HB ILE A 47 2.883 -9.303 -0.915 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.046 -6.942 -1.414 1.00 0.00 H new ATOM 0 HG13 ILE A 47 2.752 -6.911 -1.812 1.00 0.00 H new ATOM 0 HG21 ILE A 47 0.468 -9.780 -0.992 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.128 -9.992 0.647 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.185 -8.536 0.249 1.00 0.00 H new ATOM 0 HD11 ILE A 47 1.406 -7.483 -3.773 1.00 0.00 H new ATOM 0 HD12 ILE A 47 2.452 -8.848 -3.314 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.719 -8.880 -2.910 1.00 0.00 H new ATOM 653 N ASP A 48 3.990 -9.710 1.593 1.00 0.00 N ATOM 654 CA ASP A 48 4.305 -10.717 2.601 1.00 0.00 C ATOM 655 C ASP A 48 4.300 -10.106 3.999 1.00 0.00 C ATOM 656 O ASP A 48 3.707 -10.658 4.926 1.00 0.00 O ATOM 657 CB ASP A 48 5.666 -11.351 2.312 1.00 0.00 C ATOM 658 CG ASP A 48 6.002 -12.468 3.280 1.00 0.00 C ATOM 659 OD1 ASP A 48 5.848 -12.261 4.501 1.00 0.00 O ATOM 660 OD2 ASP A 48 6.419 -13.550 2.816 1.00 0.00 O ATOM 0 H ASP A 48 4.569 -9.757 0.755 1.00 0.00 H new ATOM 0 HA ASP A 48 3.538 -11.490 2.559 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.673 -11.742 1.294 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.439 -10.584 2.364 1.00 0.00 H new ATOM 665 N SER A 49 4.967 -8.965 4.143 1.00 0.00 N ATOM 666 CA SER A 49 5.044 -8.282 5.429 1.00 0.00 C ATOM 667 C SER A 49 3.781 -7.465 5.687 1.00 0.00 C ATOM 668 O SER A 49 3.024 -7.164 4.764 1.00 0.00 O ATOM 669 CB SER A 49 6.272 -7.372 5.474 1.00 0.00 C ATOM 670 OG SER A 49 6.772 -7.254 6.795 1.00 0.00 O ATOM 0 H SER A 49 5.462 -8.494 3.385 1.00 0.00 H new ATOM 0 HA SER A 49 5.132 -9.038 6.209 1.00 0.00 H new ATOM 0 HB2 SER A 49 7.049 -7.772 4.822 1.00 0.00 H new ATOM 0 HB3 SER A 49 6.011 -6.385 5.091 1.00 0.00 H new ATOM 0 HG SER A 49 7.558 -6.669 6.796 1.00 0.00 H new ATOM 676 N ASP A 50 3.562 -7.110 6.947 1.00 0.00 N ATOM 677 CA ASP A 50 2.392 -6.327 7.328 1.00 0.00 C ATOM 678 C ASP A 50 2.715 -4.835 7.333 1.00 0.00 C ATOM 679 O ASP A 50 2.125 -4.066 8.090 1.00 0.00 O ATOM 680 CB ASP A 50 1.891 -6.757 8.708 1.00 0.00 C ATOM 681 CG ASP A 50 2.039 -8.248 8.939 1.00 0.00 C ATOM 682 OD1 ASP A 50 1.213 -9.015 8.402 1.00 0.00 O ATOM 683 OD2 ASP A 50 2.980 -8.647 9.657 1.00 0.00 O ATOM 0 H ASP A 50 4.179 -7.352 7.723 1.00 0.00 H new ATOM 0 HA ASP A 50 1.608 -6.509 6.593 1.00 0.00 H new ATOM 0 HB2 ASP A 50 2.444 -6.217 9.477 1.00 0.00 H new ATOM 0 HB3 ASP A 50 0.843 -6.478 8.814 1.00 0.00 H new ATOM 688 N GLU A 51 3.655 -4.436 6.482 1.00 0.00 N ATOM 689 CA GLU A 51 4.057 -3.037 6.391 1.00 0.00 C ATOM 690 C GLU A 51 3.109 -2.257 5.484 1.00 0.00 C ATOM 691 O GLU A 51 2.108 -2.792 5.006 1.00 0.00 O ATOM 692 CB GLU A 51 5.489 -2.928 5.863 1.00 0.00 C ATOM 693 CG GLU A 51 6.547 -3.022 6.949 1.00 0.00 C ATOM 694 CD GLU A 51 7.955 -2.878 6.406 1.00 0.00 C ATOM 695 OE1 GLU A 51 8.341 -3.690 5.539 1.00 0.00 O ATOM 696 OE2 GLU A 51 8.671 -1.956 6.848 1.00 0.00 O ATOM 0 H GLU A 51 4.152 -5.061 5.847 1.00 0.00 H new ATOM 0 HA GLU A 51 4.012 -2.607 7.392 1.00 0.00 H new ATOM 0 HB2 GLU A 51 5.659 -3.719 5.132 1.00 0.00 H new ATOM 0 HB3 GLU A 51 5.602 -1.979 5.338 1.00 0.00 H new ATOM 0 HG2 GLU A 51 6.368 -2.246 7.694 1.00 0.00 H new ATOM 0 HG3 GLU A 51 6.455 -3.981 7.459 1.00 0.00 H new ATOM 703 N LYS A 52 3.430 -0.989 5.253 1.00 0.00 N ATOM 704 CA LYS A 52 2.609 -0.134 4.404 1.00 0.00 C ATOM 705 C LYS A 52 3.271 0.083 3.047 1.00 0.00 C ATOM 706 O LYS A 52 4.497 0.096 2.940 1.00 0.00 O ATOM 707 CB LYS A 52 2.367 1.215 5.086 1.00 0.00 C ATOM 708 CG LYS A 52 3.634 2.025 5.299 1.00 0.00 C ATOM 709 CD LYS A 52 4.208 1.807 6.689 1.00 0.00 C ATOM 710 CE LYS A 52 5.184 2.911 7.069 1.00 0.00 C ATOM 711 NZ LYS A 52 5.866 2.627 8.361 1.00 0.00 N ATOM 0 H LYS A 52 4.254 -0.530 5.642 1.00 0.00 H new ATOM 0 HA LYS A 52 1.652 -0.632 4.246 1.00 0.00 H new ATOM 0 HB2 LYS A 52 1.670 1.798 4.483 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.888 1.044 6.050 1.00 0.00 H new ATOM 0 HG2 LYS A 52 4.375 1.746 4.550 1.00 0.00 H new ATOM 0 HG3 LYS A 52 3.419 3.084 5.155 1.00 0.00 H new ATOM 0 HD2 LYS A 52 3.397 1.770 7.417 1.00 0.00 H new ATOM 0 HD3 LYS A 52 4.715 0.843 6.727 1.00 0.00 H new ATOM 0 HE2 LYS A 52 5.930 3.024 6.282 1.00 0.00 H new ATOM 0 HE3 LYS A 52 4.650 3.859 7.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 6.522 3.402 8.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 5.157 2.545 9.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 6.396 1.735 8.285 1.00 0.00 H new ATOM 725 N TRP A 53 2.452 0.253 2.016 1.00 0.00 N ATOM 726 CA TRP A 53 2.959 0.470 0.666 1.00 0.00 C ATOM 727 C TRP A 53 2.390 1.753 0.070 1.00 0.00 C ATOM 728 O TRP A 53 1.325 2.219 0.477 1.00 0.00 O ATOM 729 CB TRP A 53 2.612 -0.720 -0.230 1.00 0.00 C ATOM 730 CG TRP A 53 2.977 -0.508 -1.668 1.00 0.00 C ATOM 731 CD1 TRP A 53 4.190 -0.746 -2.249 1.00 0.00 C ATOM 732 CD2 TRP A 53 2.123 -0.014 -2.705 1.00 0.00 C ATOM 733 NE1 TRP A 53 4.141 -0.430 -3.585 1.00 0.00 N ATOM 734 CE2 TRP A 53 2.884 0.021 -3.890 1.00 0.00 C ATOM 735 CE3 TRP A 53 0.789 0.400 -2.749 1.00 0.00 C ATOM 736 CZ2 TRP A 53 2.353 0.455 -5.102 1.00 0.00 C ATOM 737 CZ3 TRP A 53 0.264 0.830 -3.953 1.00 0.00 C ATOM 738 CH2 TRP A 53 1.045 0.854 -5.116 1.00 0.00 C ATOM 0 H TRP A 53 1.435 0.245 2.089 1.00 0.00 H new ATOM 0 HA TRP A 53 4.043 0.568 0.724 1.00 0.00 H new ATOM 0 HB2 TRP A 53 3.126 -1.607 0.141 1.00 0.00 H new ATOM 0 HB3 TRP A 53 1.543 -0.919 -0.160 1.00 0.00 H new ATOM 0 HD1 TRP A 53 5.060 -1.127 -1.734 1.00 0.00 H new ATOM 0 HE1 TRP A 53 4.915 -0.517 -4.243 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.179 0.384 -1.858 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 2.953 0.476 -6.000 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -0.766 1.153 -3.998 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.605 1.194 -6.042 1.00 0.00 H new ATOM 749 N LEU A 54 3.105 2.321 -0.895 1.00 0.00 N ATOM 750 CA LEU A 54 2.670 3.551 -1.547 1.00 0.00 C ATOM 751 C LEU A 54 2.846 3.457 -3.059 1.00 0.00 C ATOM 752 O LEU A 54 3.841 2.920 -3.547 1.00 0.00 O ATOM 753 CB LEU A 54 3.457 4.745 -1.004 1.00 0.00 C ATOM 754 CG LEU A 54 3.088 5.207 0.406 1.00 0.00 C ATOM 755 CD1 LEU A 54 4.209 6.042 1.006 1.00 0.00 C ATOM 756 CD2 LEU A 54 1.786 5.996 0.385 1.00 0.00 C ATOM 0 H LEU A 54 3.989 1.949 -1.243 1.00 0.00 H new ATOM 0 HA LEU A 54 1.611 3.693 -1.331 1.00 0.00 H new ATOM 0 HB2 LEU A 54 4.517 4.492 -1.016 1.00 0.00 H new ATOM 0 HB3 LEU A 54 3.322 5.584 -1.687 1.00 0.00 H new ATOM 0 HG LEU A 54 2.946 4.325 1.030 1.00 0.00 H new ATOM 0 HD11 LEU A 54 3.928 6.361 2.009 1.00 0.00 H new ATOM 0 HD12 LEU A 54 5.120 5.445 1.057 1.00 0.00 H new ATOM 0 HD13 LEU A 54 4.384 6.918 0.382 1.00 0.00 H new ATOM 0 HD21 LEU A 54 1.539 6.317 1.397 1.00 0.00 H new ATOM 0 HD22 LEU A 54 1.901 6.871 -0.255 1.00 0.00 H new ATOM 0 HD23 LEU A 54 0.985 5.366 -0.002 1.00 0.00 H new ATOM 768 N CYS A 55 1.875 3.986 -3.796 1.00 0.00 N ATOM 769 CA CYS A 55 1.921 3.964 -5.253 1.00 0.00 C ATOM 770 C CYS A 55 3.039 4.863 -5.775 1.00 0.00 C ATOM 771 O CYS A 55 3.420 5.837 -5.126 1.00 0.00 O ATOM 772 CB CYS A 55 0.579 4.411 -5.834 1.00 0.00 C ATOM 773 SG CYS A 55 0.199 6.171 -5.560 1.00 0.00 S ATOM 0 H CYS A 55 1.046 4.436 -3.407 1.00 0.00 H new ATOM 0 HA CYS A 55 2.123 2.941 -5.570 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.575 4.212 -6.906 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -0.214 3.806 -5.395 1.00 0.00 H new ATOM 0 HG CYS A 55 -0.924 6.468 -6.143 1.00 0.00 H new ATOM 778 N ARG A 56 3.558 4.529 -6.952 1.00 0.00 N ATOM 779 CA ARG A 56 4.632 5.305 -7.561 1.00 0.00 C ATOM 780 C ARG A 56 4.461 6.793 -7.267 1.00 0.00 C ATOM 781 O ARG A 56 5.293 7.402 -6.596 1.00 0.00 O ATOM 782 CB ARG A 56 4.664 5.072 -9.072 1.00 0.00 C ATOM 783 CG ARG A 56 5.668 5.949 -9.802 1.00 0.00 C ATOM 784 CD ARG A 56 6.142 5.298 -11.092 1.00 0.00 C ATOM 785 NE ARG A 56 5.138 5.386 -12.150 1.00 0.00 N ATOM 786 CZ ARG A 56 5.277 4.819 -13.343 1.00 0.00 C ATOM 787 NH1 ARG A 56 6.372 4.128 -13.629 1.00 0.00 N ATOM 788 NH2 ARG A 56 4.320 4.944 -14.253 1.00 0.00 N ATOM 0 H ARG A 56 3.252 3.727 -7.503 1.00 0.00 H new ATOM 0 HA ARG A 56 5.577 4.974 -7.130 1.00 0.00 H new ATOM 0 HB2 ARG A 56 4.901 4.026 -9.265 1.00 0.00 H new ATOM 0 HB3 ARG A 56 3.670 5.255 -9.480 1.00 0.00 H new ATOM 0 HG2 ARG A 56 5.214 6.915 -10.026 1.00 0.00 H new ATOM 0 HG3 ARG A 56 6.523 6.141 -9.154 1.00 0.00 H new ATOM 0 HD2 ARG A 56 7.062 5.779 -11.424 1.00 0.00 H new ATOM 0 HD3 ARG A 56 6.380 4.251 -10.904 1.00 0.00 H new ATOM 0 HE ARG A 56 4.284 5.911 -11.962 1.00 0.00 H new ATOM 0 HH11 ARG A 56 7.110 4.031 -12.932 1.00 0.00 H new ATOM 0 HH12 ARG A 56 6.476 3.694 -14.546 1.00 0.00 H new ATOM 0 HH21 ARG A 56 3.477 5.476 -14.037 1.00 0.00 H new ATOM 0 HH22 ARG A 56 4.427 4.508 -15.169 1.00 0.00 H new ATOM 802 N GLN A 57 3.377 7.370 -7.776 1.00 0.00 N ATOM 803 CA GLN A 57 3.099 8.786 -7.570 1.00 0.00 C ATOM 804 C GLN A 57 3.546 9.232 -6.181 1.00 0.00 C ATOM 805 O GLN A 57 4.197 10.266 -6.030 1.00 0.00 O ATOM 806 CB GLN A 57 1.606 9.066 -7.752 1.00 0.00 C ATOM 807 CG GLN A 57 1.156 9.044 -9.204 1.00 0.00 C ATOM 808 CD GLN A 57 1.078 7.639 -9.769 1.00 0.00 C ATOM 809 OE1 GLN A 57 0.689 6.699 -9.076 1.00 0.00 O ATOM 810 NE2 GLN A 57 1.449 7.489 -11.036 1.00 0.00 N ATOM 0 H GLN A 57 2.678 6.879 -8.333 1.00 0.00 H new ATOM 0 HA GLN A 57 3.661 9.353 -8.312 1.00 0.00 H new ATOM 0 HB2 GLN A 57 1.035 8.326 -7.192 1.00 0.00 H new ATOM 0 HB3 GLN A 57 1.372 10.040 -7.322 1.00 0.00 H new ATOM 0 HG2 GLN A 57 0.178 9.519 -9.285 1.00 0.00 H new ATOM 0 HG3 GLN A 57 1.848 9.635 -9.804 1.00 0.00 H new ATOM 0 HE21 GLN A 57 1.765 8.296 -11.574 1.00 0.00 H new ATOM 0 HE22 GLN A 57 1.418 6.567 -11.471 1.00 0.00 H new ATOM 819 N CYS A 58 3.191 8.446 -5.170 1.00 0.00 N ATOM 820 CA CYS A 58 3.554 8.760 -3.794 1.00 0.00 C ATOM 821 C CYS A 58 5.023 8.439 -3.532 1.00 0.00 C ATOM 822 O CYS A 58 5.722 9.190 -2.853 1.00 0.00 O ATOM 823 CB CYS A 58 2.669 7.979 -2.820 1.00 0.00 C ATOM 824 SG CYS A 58 0.906 8.436 -2.888 1.00 0.00 S ATOM 0 H CYS A 58 2.652 7.587 -5.278 1.00 0.00 H new ATOM 0 HA CYS A 58 3.400 9.828 -3.639 1.00 0.00 H new ATOM 0 HB2 CYS A 58 2.766 6.914 -3.032 1.00 0.00 H new ATOM 0 HB3 CYS A 58 3.036 8.137 -1.806 1.00 0.00 H new ATOM 0 HG CYS A 58 0.311 7.735 -3.807 1.00 0.00 H new ATOM 829 N VAL A 59 5.484 7.317 -4.076 1.00 0.00 N ATOM 830 CA VAL A 59 6.869 6.897 -3.904 1.00 0.00 C ATOM 831 C VAL A 59 7.834 7.977 -4.378 1.00 0.00 C ATOM 832 O VAL A 59 8.623 8.507 -3.595 1.00 0.00 O ATOM 833 CB VAL A 59 7.159 5.592 -4.670 1.00 0.00 C ATOM 834 CG1 VAL A 59 8.622 5.201 -4.522 1.00 0.00 C ATOM 835 CG2 VAL A 59 6.248 4.476 -4.184 1.00 0.00 C ATOM 0 H VAL A 59 4.918 6.683 -4.640 1.00 0.00 H new ATOM 0 HA VAL A 59 7.017 6.725 -2.838 1.00 0.00 H new ATOM 0 HB VAL A 59 6.957 5.759 -5.728 1.00 0.00 H new ATOM 0 HG11 VAL A 59 8.809 4.277 -5.069 1.00 0.00 H new ATOM 0 HG12 VAL A 59 9.253 5.994 -4.923 1.00 0.00 H new ATOM 0 HG13 VAL A 59 8.854 5.051 -3.467 1.00 0.00 H new ATOM 0 HG21 VAL A 59 6.466 3.562 -4.736 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.416 4.307 -3.120 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.208 4.758 -4.347 1.00 0.00 H new