USER MOD reduce.3.24.130724 H: found=0, std=0, add=382, rem=0, adj=20 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= 0.209 USER MOD Set 1.2: A 28 LYS NZ :NH3+ -131:sc= 0.621 (180deg=-0.114) USER MOD Set 1.3: A 29 CYS SG : rot 123:sc= 0.928 USER MOD Set 1.4: A 55 CYS SG : rot 179:sc= 1.39 USER MOD Set 1.5: A 58 CYS SG : rot 90:sc= -0.909 USER MOD Set 2.1: A 35 GLN : amide:sc= -4.21! C(o=-4.2!,f=-10!) USER MOD Set 2.2: A 44 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 9 CYS SG : rot 142:sc= 0.878 USER MOD Set 3.2: A 12 CYS SG : rot -42:sc= -0.934 USER MOD Set 3.3: A 23 MET CE :methyl -144:sc= -1.4 (180deg=-1.09) USER MOD Set 3.4: A 34 HIS : no HE2:sc= -0.414 K(o=-3.2,f=-11) USER MOD Set 3.5: A 37 CYS SG : rot -169:sc= -1.33 USER MOD Set 4.1: A 10 THR OG1 : rot -83:sc= 0.688 USER MOD Set 4.2: A 31 GLN : amide:sc= 1.03 K(o=1.7,f=-3.4) USER MOD Single : A 13 GLN : amide:sc= -0.247 K(o=-0.25,f=-2.4) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 31:sc= 1.01 USER MOD Single : A 21 ASN : amide:sc= -2.74! C(o=-2.7!,f=-5.8!) USER MOD Single : A 33 TYR OH : rot 180:sc= -0.155 USER MOD Single : A 38 HIS : no HE2:sc= -1.22 K(o=-1.2,f=-8.3!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 HIS : no HD1:sc= 0 X(o=0,f=-0.0051) 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+ -179:sc= 0 (180deg=-0.00264) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -12.718 -0.114 -4.012 1.00 0.00 N ATOM 60 CA GLY A 7 -11.675 -1.055 -3.648 1.00 0.00 C ATOM 61 C GLY A 7 -11.234 -1.913 -4.818 1.00 0.00 C ATOM 62 O GLY A 7 -11.054 -3.123 -4.677 1.00 0.00 O ATOM 0 HA2 GLY A 7 -10.816 -0.508 -3.258 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.034 -1.698 -2.845 1.00 0.00 H new ATOM 66 N VAL A 8 -11.063 -1.287 -5.978 1.00 0.00 N ATOM 67 CA VAL A 8 -10.642 -2.000 -7.177 1.00 0.00 C ATOM 68 C VAL A 8 -9.350 -1.417 -7.739 1.00 0.00 C ATOM 69 O VAL A 8 -8.880 -0.372 -7.288 1.00 0.00 O ATOM 70 CB VAL A 8 -11.729 -1.957 -8.267 1.00 0.00 C ATOM 71 CG1 VAL A 8 -11.558 -3.114 -9.239 1.00 0.00 C ATOM 72 CG2 VAL A 8 -13.114 -1.978 -7.638 1.00 0.00 C ATOM 0 H VAL A 8 -11.210 -0.287 -6.112 1.00 0.00 H new ATOM 0 HA VAL A 8 -10.472 -3.036 -6.885 1.00 0.00 H new ATOM 0 HB VAL A 8 -11.622 -1.027 -8.826 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -12.335 -3.066 -10.002 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -10.579 -3.049 -9.714 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -11.637 -4.058 -8.699 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -13.870 -1.947 -8.422 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -13.234 -2.890 -7.054 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -13.231 -1.112 -6.987 1.00 0.00 H new ATOM 82 N CYS A 9 -8.781 -2.098 -8.728 1.00 0.00 N ATOM 83 CA CYS A 9 -7.543 -1.648 -9.353 1.00 0.00 C ATOM 84 C CYS A 9 -7.733 -0.287 -10.018 1.00 0.00 C ATOM 85 O CYS A 9 -8.854 0.210 -10.134 1.00 0.00 O ATOM 86 CB CYS A 9 -7.068 -2.671 -10.387 1.00 0.00 C ATOM 87 SG CYS A 9 -5.290 -2.571 -10.770 1.00 0.00 S ATOM 0 H CYS A 9 -9.158 -2.964 -9.114 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.787 -1.550 -8.574 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -7.294 -3.673 -10.022 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.635 -2.532 -11.307 1.00 0.00 H new ATOM 0 HG CYS A 9 -4.811 -3.770 -10.924 1.00 0.00 H new ATOM 92 N THR A 10 -6.629 0.311 -10.454 1.00 0.00 N ATOM 93 CA THR A 10 -6.672 1.614 -11.106 1.00 0.00 C ATOM 94 C THR A 10 -6.194 1.522 -12.551 1.00 0.00 C ATOM 95 O THR A 10 -6.517 2.377 -13.376 1.00 0.00 O ATOM 96 CB THR A 10 -5.809 2.646 -10.357 1.00 0.00 C ATOM 97 OG1 THR A 10 -6.137 2.639 -8.963 1.00 0.00 O ATOM 98 CG2 THR A 10 -6.019 4.042 -10.925 1.00 0.00 C ATOM 0 H THR A 10 -5.694 -0.086 -10.367 1.00 0.00 H new ATOM 0 HA THR A 10 -7.712 1.941 -11.090 1.00 0.00 H new ATOM 0 HB THR A 10 -4.762 2.372 -10.485 1.00 0.00 H new ATOM 0 HG1 THR A 10 -6.929 3.195 -8.811 1.00 0.00 H new ATOM 0 HG21 THR A 10 -5.399 4.754 -10.380 1.00 0.00 H new ATOM 0 HG22 THR A 10 -5.741 4.052 -11.979 1.00 0.00 H new ATOM 0 HG23 THR A 10 -7.067 4.322 -10.824 1.00 0.00 H new ATOM 106 N ILE A 11 -5.426 0.480 -12.850 1.00 0.00 N ATOM 107 CA ILE A 11 -4.906 0.277 -14.196 1.00 0.00 C ATOM 108 C ILE A 11 -5.905 -0.483 -15.062 1.00 0.00 C ATOM 109 O ILE A 11 -6.175 -0.098 -16.200 1.00 0.00 O ATOM 110 CB ILE A 11 -3.573 -0.494 -14.174 1.00 0.00 C ATOM 111 CG1 ILE A 11 -2.547 0.241 -13.308 1.00 0.00 C ATOM 112 CG2 ILE A 11 -3.044 -0.679 -15.588 1.00 0.00 C ATOM 113 CD1 ILE A 11 -2.646 -0.097 -11.837 1.00 0.00 C ATOM 0 H ILE A 11 -5.150 -0.236 -12.178 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.738 1.266 -14.622 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.748 -1.479 -13.741 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.545 -0.001 -13.662 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.679 1.315 -13.435 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.102 -1.226 -15.555 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.769 -1.241 -16.177 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.882 0.297 -16.046 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.889 0.460 -11.284 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.636 0.171 -11.468 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.484 -1.166 -11.698 1.00 0.00 H new ATOM 125 N CYS A 12 -6.452 -1.563 -14.516 1.00 0.00 N ATOM 126 CA CYS A 12 -7.423 -2.377 -15.237 1.00 0.00 C ATOM 127 C CYS A 12 -8.795 -2.302 -14.574 1.00 0.00 C ATOM 128 O CYS A 12 -9.804 -2.682 -15.168 1.00 0.00 O ATOM 129 CB CYS A 12 -6.954 -3.832 -15.299 1.00 0.00 C ATOM 130 SG CYS A 12 -6.818 -4.640 -13.672 1.00 0.00 S ATOM 0 H CYS A 12 -6.239 -1.895 -13.575 1.00 0.00 H new ATOM 0 HA CYS A 12 -7.507 -1.985 -16.251 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.648 -4.400 -15.918 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.983 -3.869 -15.793 1.00 0.00 H new ATOM 0 HG CYS A 12 -6.288 -3.814 -12.820 1.00 0.00 H new ATOM 135 N GLN A 13 -8.824 -1.808 -13.340 1.00 0.00 N ATOM 136 CA GLN A 13 -10.072 -1.684 -12.597 1.00 0.00 C ATOM 137 C GLN A 13 -10.726 -3.047 -12.397 1.00 0.00 C ATOM 138 O GLN A 13 -11.897 -3.238 -12.724 1.00 0.00 O ATOM 139 CB GLN A 13 -11.034 -0.746 -13.328 1.00 0.00 C ATOM 140 CG GLN A 13 -10.565 0.700 -13.364 1.00 0.00 C ATOM 141 CD GLN A 13 -10.860 1.442 -12.076 1.00 0.00 C ATOM 142 OE1 GLN A 13 -11.251 0.840 -11.075 1.00 0.00 O ATOM 143 NE2 GLN A 13 -10.675 2.757 -12.094 1.00 0.00 N ATOM 0 H GLN A 13 -7.998 -1.488 -12.834 1.00 0.00 H new ATOM 0 HA GLN A 13 -9.841 -1.266 -11.617 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -11.168 -1.101 -14.350 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -12.010 -0.791 -12.844 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -9.492 0.725 -13.556 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -11.049 1.214 -14.194 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -10.350 3.215 -12.946 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -10.858 3.309 -11.256 1.00 0.00 H new ATOM 152 N GLU A 14 -9.961 -3.992 -11.860 1.00 0.00 N ATOM 153 CA GLU A 14 -10.466 -5.338 -11.619 1.00 0.00 C ATOM 154 C GLU A 14 -10.293 -5.730 -10.154 1.00 0.00 C ATOM 155 O GLU A 14 -9.213 -5.579 -9.584 1.00 0.00 O ATOM 156 CB GLU A 14 -9.746 -6.346 -12.516 1.00 0.00 C ATOM 157 CG GLU A 14 -10.301 -6.408 -13.929 1.00 0.00 C ATOM 158 CD GLU A 14 -11.626 -7.142 -14.004 1.00 0.00 C ATOM 159 OE1 GLU A 14 -12.370 -7.125 -13.000 1.00 0.00 O ATOM 160 OE2 GLU A 14 -11.919 -7.732 -15.064 1.00 0.00 O ATOM 0 H GLU A 14 -8.989 -3.850 -11.584 1.00 0.00 H new ATOM 0 HA GLU A 14 -11.530 -5.347 -11.857 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.688 -6.088 -12.561 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -9.814 -7.336 -12.064 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -10.429 -5.395 -14.310 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -9.578 -6.903 -14.578 1.00 0.00 H new ATOM 167 N GLU A 15 -11.366 -6.233 -9.551 1.00 0.00 N ATOM 168 CA GLU A 15 -11.333 -6.645 -8.153 1.00 0.00 C ATOM 169 C GLU A 15 -10.594 -7.971 -7.994 1.00 0.00 C ATOM 170 O GLU A 15 -9.973 -8.228 -6.962 1.00 0.00 O ATOM 171 CB GLU A 15 -12.755 -6.772 -7.602 1.00 0.00 C ATOM 172 CG GLU A 15 -13.316 -5.468 -7.060 1.00 0.00 C ATOM 173 CD GLU A 15 -14.479 -5.683 -6.111 1.00 0.00 C ATOM 174 OE1 GLU A 15 -14.231 -6.044 -4.941 1.00 0.00 O ATOM 175 OE2 GLU A 15 -15.637 -5.491 -6.537 1.00 0.00 O ATOM 0 H GLU A 15 -12.268 -6.365 -10.009 1.00 0.00 H new ATOM 0 HA GLU A 15 -10.799 -5.881 -7.588 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -13.410 -7.139 -8.392 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -12.763 -7.519 -6.808 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -12.526 -4.924 -6.543 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -13.641 -4.843 -7.892 1.00 0.00 H new ATOM 182 N TYR A 16 -10.665 -8.808 -9.022 1.00 0.00 N ATOM 183 CA TYR A 16 -10.006 -10.109 -8.996 1.00 0.00 C ATOM 184 C TYR A 16 -8.503 -9.953 -8.787 1.00 0.00 C ATOM 185 O TYR A 16 -7.815 -9.323 -9.590 1.00 0.00 O ATOM 186 CB TYR A 16 -10.276 -10.867 -10.297 1.00 0.00 C ATOM 187 CG TYR A 16 -9.231 -10.630 -11.364 1.00 0.00 C ATOM 188 CD1 TYR A 16 -7.999 -11.269 -11.311 1.00 0.00 C ATOM 189 CD2 TYR A 16 -9.476 -9.766 -12.424 1.00 0.00 C ATOM 190 CE1 TYR A 16 -7.041 -11.055 -12.283 1.00 0.00 C ATOM 191 CE2 TYR A 16 -8.525 -9.547 -13.402 1.00 0.00 C ATOM 192 CZ TYR A 16 -7.309 -10.194 -13.326 1.00 0.00 C ATOM 193 OH TYR A 16 -6.358 -9.977 -14.297 1.00 0.00 O ATOM 0 H TYR A 16 -11.172 -8.609 -9.884 1.00 0.00 H new ATOM 0 HA TYR A 16 -10.414 -10.679 -8.161 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -10.328 -11.934 -10.082 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -11.251 -10.572 -10.684 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -7.786 -11.945 -10.496 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -10.426 -9.257 -12.485 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.088 -11.559 -12.226 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -8.732 -8.874 -14.221 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.706 -9.345 -14.960 1.00 0.00 H new ATOM 203 N SER A 17 -8.000 -10.534 -7.703 1.00 0.00 N ATOM 204 CA SER A 17 -6.578 -10.458 -7.385 1.00 0.00 C ATOM 205 C SER A 17 -6.037 -11.828 -6.988 1.00 0.00 C ATOM 206 O SER A 17 -6.355 -12.346 -5.918 1.00 0.00 O ATOM 207 CB SER A 17 -6.339 -9.455 -6.255 1.00 0.00 C ATOM 208 OG SER A 17 -6.921 -9.905 -5.043 1.00 0.00 O ATOM 0 H SER A 17 -8.555 -11.062 -7.030 1.00 0.00 H new ATOM 0 HA SER A 17 -6.049 -10.122 -8.277 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.268 -9.308 -6.115 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.761 -8.488 -6.528 1.00 0.00 H new ATOM 0 HG SER A 17 -6.903 -10.884 -5.015 1.00 0.00 H new ATOM 214 N GLU A 18 -5.217 -12.409 -7.858 1.00 0.00 N ATOM 215 CA GLU A 18 -4.632 -13.719 -7.599 1.00 0.00 C ATOM 216 C GLU A 18 -3.135 -13.714 -7.896 1.00 0.00 C ATOM 217 O GLU A 18 -2.715 -13.450 -9.022 1.00 0.00 O ATOM 218 CB GLU A 18 -5.327 -14.789 -8.443 1.00 0.00 C ATOM 219 CG GLU A 18 -5.324 -16.167 -7.803 1.00 0.00 C ATOM 220 CD GLU A 18 -4.101 -16.981 -8.177 1.00 0.00 C ATOM 221 OE1 GLU A 18 -3.653 -16.882 -9.338 1.00 0.00 O ATOM 222 OE2 GLU A 18 -3.591 -17.718 -7.306 1.00 0.00 O ATOM 0 H GLU A 18 -4.943 -11.993 -8.748 1.00 0.00 H new ATOM 0 HA GLU A 18 -4.775 -13.950 -6.543 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.358 -14.484 -8.624 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -4.837 -14.848 -9.415 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.367 -16.060 -6.719 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -6.221 -16.706 -8.106 1.00 0.00 H new ATOM 229 N ALA A 19 -2.335 -14.009 -6.876 1.00 0.00 N ATOM 230 CA ALA A 19 -0.885 -14.041 -7.027 1.00 0.00 C ATOM 231 C ALA A 19 -0.470 -14.996 -8.140 1.00 0.00 C ATOM 232 O ALA A 19 -1.182 -15.942 -8.478 1.00 0.00 O ATOM 233 CB ALA A 19 -0.227 -14.439 -5.714 1.00 0.00 C ATOM 0 H ALA A 19 -2.666 -14.229 -5.937 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.550 -13.040 -7.300 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.855 -14.459 -5.841 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.489 -13.715 -4.942 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.576 -15.428 -5.417 1.00 0.00 H new ATOM 239 N PRO A 20 0.710 -14.745 -8.727 1.00 0.00 N ATOM 240 CA PRO A 20 1.566 -13.622 -8.335 1.00 0.00 C ATOM 241 C PRO A 20 0.972 -12.275 -8.730 1.00 0.00 C ATOM 242 O PRO A 20 1.566 -11.227 -8.480 1.00 0.00 O ATOM 243 CB PRO A 20 2.865 -13.880 -9.103 1.00 0.00 C ATOM 244 CG PRO A 20 2.452 -14.692 -10.282 1.00 0.00 C ATOM 245 CD PRO A 20 1.299 -15.539 -9.819 1.00 0.00 C ATOM 0 HA PRO A 20 1.698 -13.568 -7.254 1.00 0.00 H new ATOM 0 HB2 PRO A 20 3.335 -12.946 -9.411 1.00 0.00 H new ATOM 0 HB3 PRO A 20 3.589 -14.414 -8.488 1.00 0.00 H new ATOM 0 HG2 PRO A 20 2.156 -14.051 -11.113 1.00 0.00 H new ATOM 0 HG3 PRO A 20 3.275 -15.313 -10.636 1.00 0.00 H new ATOM 0 HD2 PRO A 20 0.582 -15.714 -10.621 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.633 -16.516 -9.471 1.00 0.00 H new ATOM 253 N ASN A 21 -0.204 -12.310 -9.349 1.00 0.00 N ATOM 254 CA ASN A 21 -0.878 -11.091 -9.779 1.00 0.00 C ATOM 255 C ASN A 21 -1.826 -10.583 -8.697 1.00 0.00 C ATOM 256 O ASN A 21 -2.982 -10.263 -8.972 1.00 0.00 O ATOM 257 CB ASN A 21 -1.652 -11.341 -11.075 1.00 0.00 C ATOM 258 CG ASN A 21 -1.955 -10.058 -11.824 1.00 0.00 C ATOM 259 OD1 ASN A 21 -1.471 -8.986 -11.463 1.00 0.00 O ATOM 260 ND2 ASN A 21 -2.760 -10.163 -12.875 1.00 0.00 N ATOM 0 H ASN A 21 -0.709 -13.170 -9.564 1.00 0.00 H new ATOM 0 HA ASN A 21 -0.119 -10.330 -9.958 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.074 -12.006 -11.717 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.586 -11.853 -10.844 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.000 -9.334 -13.419 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.139 -11.073 -13.138 1.00 0.00 H new ATOM 267 N GLU A 22 -1.328 -10.512 -7.467 1.00 0.00 N ATOM 268 CA GLU A 22 -2.131 -10.043 -6.343 1.00 0.00 C ATOM 269 C GLU A 22 -2.373 -8.539 -6.437 1.00 0.00 C ATOM 270 O GLU A 22 -1.872 -7.875 -7.344 1.00 0.00 O ATOM 271 CB GLU A 22 -1.442 -10.378 -5.019 1.00 0.00 C ATOM 272 CG GLU A 22 -1.854 -11.722 -4.441 1.00 0.00 C ATOM 273 CD GLU A 22 -1.089 -12.074 -3.181 1.00 0.00 C ATOM 274 OE1 GLU A 22 -0.982 -11.208 -2.289 1.00 0.00 O ATOM 275 OE2 GLU A 22 -0.596 -13.218 -3.088 1.00 0.00 O ATOM 0 H GLU A 22 -0.373 -10.773 -7.223 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.094 -10.552 -6.381 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.362 -10.372 -5.169 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.667 -9.596 -4.294 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.921 -11.707 -4.221 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.693 -12.499 -5.188 1.00 0.00 H new ATOM 282 N MET A 23 -3.144 -8.009 -5.493 1.00 0.00 N ATOM 283 CA MET A 23 -3.451 -6.584 -5.469 1.00 0.00 C ATOM 284 C MET A 23 -2.725 -5.891 -4.320 1.00 0.00 C ATOM 285 O MET A 23 -2.328 -6.532 -3.347 1.00 0.00 O ATOM 286 CB MET A 23 -4.960 -6.368 -5.338 1.00 0.00 C ATOM 287 CG MET A 23 -5.378 -4.911 -5.456 1.00 0.00 C ATOM 288 SD MET A 23 -7.166 -4.709 -5.574 1.00 0.00 S ATOM 289 CE MET A 23 -7.426 -5.009 -7.321 1.00 0.00 C ATOM 0 H MET A 23 -3.567 -8.545 -4.735 1.00 0.00 H new ATOM 0 HA MET A 23 -3.109 -6.148 -6.408 1.00 0.00 H new ATOM 0 HB2 MET A 23 -5.470 -6.947 -6.108 1.00 0.00 H new ATOM 0 HB3 MET A 23 -5.292 -6.756 -4.375 1.00 0.00 H new ATOM 0 HG2 MET A 23 -5.010 -4.360 -4.590 1.00 0.00 H new ATOM 0 HG3 MET A 23 -4.908 -4.472 -6.336 1.00 0.00 H new ATOM 0 HE1 MET A 23 -8.221 -4.359 -7.687 1.00 0.00 H new ATOM 0 HE2 MET A 23 -6.506 -4.800 -7.867 1.00 0.00 H new ATOM 0 HE3 MET A 23 -7.709 -6.050 -7.473 1.00 0.00 H new ATOM 299 N VAL A 24 -2.555 -4.578 -4.440 1.00 0.00 N ATOM 300 CA VAL A 24 -1.877 -3.798 -3.411 1.00 0.00 C ATOM 301 C VAL A 24 -2.485 -2.405 -3.288 1.00 0.00 C ATOM 302 O VAL A 24 -2.463 -1.622 -4.238 1.00 0.00 O ATOM 303 CB VAL A 24 -0.372 -3.665 -3.708 1.00 0.00 C ATOM 304 CG1 VAL A 24 0.308 -2.809 -2.650 1.00 0.00 C ATOM 305 CG2 VAL A 24 0.277 -5.038 -3.793 1.00 0.00 C ATOM 0 H VAL A 24 -2.877 -4.032 -5.239 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.008 -4.333 -2.470 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.252 -3.171 -4.672 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.371 -2.726 -2.877 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.140 -1.815 -2.643 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.181 -3.271 -1.671 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.341 -4.925 -4.003 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.148 -5.561 -2.845 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.192 -5.613 -4.591 1.00 0.00 H new ATOM 315 N ILE A 25 -3.026 -2.104 -2.113 1.00 0.00 N ATOM 316 CA ILE A 25 -3.639 -0.804 -1.865 1.00 0.00 C ATOM 317 C ILE A 25 -2.618 0.189 -1.320 1.00 0.00 C ATOM 318 O ILE A 25 -1.734 -0.174 -0.544 1.00 0.00 O ATOM 319 CB ILE A 25 -4.811 -0.915 -0.873 1.00 0.00 C ATOM 320 CG1 ILE A 25 -5.825 -1.951 -1.362 1.00 0.00 C ATOM 321 CG2 ILE A 25 -5.478 0.440 -0.689 1.00 0.00 C ATOM 322 CD1 ILE A 25 -6.406 -1.634 -2.722 1.00 0.00 C ATOM 0 H ILE A 25 -3.053 -2.742 -1.318 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.017 -0.445 -2.822 1.00 0.00 H new ATOM 0 HB ILE A 25 -4.422 -1.242 0.091 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.344 -2.928 -1.401 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.636 -2.023 -0.637 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.305 0.346 0.015 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -4.751 1.154 -0.302 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -5.857 0.792 -1.648 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -7.117 -2.411 -3.004 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.917 -0.672 -2.684 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.604 -1.591 -3.459 1.00 0.00 H new ATOM 334 N CYS A 26 -2.747 1.447 -1.731 1.00 0.00 N ATOM 335 CA CYS A 26 -1.838 2.495 -1.284 1.00 0.00 C ATOM 336 C CYS A 26 -2.298 3.082 0.048 1.00 0.00 C ATOM 337 O CYS A 26 -3.495 3.207 0.303 1.00 0.00 O ATOM 338 CB CYS A 26 -1.745 3.601 -2.336 1.00 0.00 C ATOM 339 SG CYS A 26 -0.769 5.047 -1.811 1.00 0.00 S ATOM 0 H CYS A 26 -3.473 1.765 -2.373 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.852 2.052 -1.145 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.304 3.188 -3.243 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.752 3.930 -2.592 1.00 0.00 H new ATOM 0 HG CYS A 26 -0.227 5.606 -2.852 1.00 0.00 H new ATOM 344 N ASP A 27 -1.337 3.440 0.893 1.00 0.00 N ATOM 345 CA ASP A 27 -1.642 4.014 2.198 1.00 0.00 C ATOM 346 C ASP A 27 -2.037 5.482 2.067 1.00 0.00 C ATOM 347 O ASP A 27 -2.931 5.961 2.766 1.00 0.00 O ATOM 348 CB ASP A 27 -0.438 3.879 3.132 1.00 0.00 C ATOM 349 CG ASP A 27 -0.767 4.270 4.560 1.00 0.00 C ATOM 350 OD1 ASP A 27 -1.678 5.101 4.752 1.00 0.00 O ATOM 351 OD2 ASP A 27 -0.112 3.744 5.485 1.00 0.00 O ATOM 0 H ASP A 27 -0.341 3.343 0.697 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.484 3.466 2.621 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -0.081 2.849 3.113 1.00 0.00 H new ATOM 0 HB3 ASP A 27 0.375 4.505 2.765 1.00 0.00 H new ATOM 356 N LYS A 28 -1.366 6.192 1.166 1.00 0.00 N ATOM 357 CA LYS A 28 -1.646 7.605 0.942 1.00 0.00 C ATOM 358 C LYS A 28 -2.957 7.786 0.185 1.00 0.00 C ATOM 359 O LYS A 28 -3.966 8.199 0.759 1.00 0.00 O ATOM 360 CB LYS A 28 -0.501 8.256 0.162 1.00 0.00 C ATOM 361 CG LYS A 28 -0.682 9.748 -0.053 1.00 0.00 C ATOM 362 CD LYS A 28 0.654 10.470 -0.106 1.00 0.00 C ATOM 363 CE LYS A 28 0.542 11.796 -0.844 1.00 0.00 C ATOM 364 NZ LYS A 28 0.400 11.602 -2.313 1.00 0.00 N ATOM 0 H LYS A 28 -0.624 5.811 0.579 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.737 8.090 1.914 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.434 8.085 0.696 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.409 7.766 -0.807 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.226 9.919 -0.982 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.288 10.162 0.753 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.014 10.646 0.908 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.391 9.838 -0.601 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -0.317 12.351 -0.466 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.426 12.400 -0.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.076 12.215 -2.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.592 10.608 -2.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.568 11.847 -2.604 1.00 0.00 H new ATOM 378 N CYS A 29 -2.938 7.474 -1.106 1.00 0.00 N ATOM 379 CA CYS A 29 -4.126 7.601 -1.942 1.00 0.00 C ATOM 380 C CYS A 29 -5.234 6.671 -1.457 1.00 0.00 C ATOM 381 O CYS A 29 -6.289 7.123 -1.016 1.00 0.00 O ATOM 382 CB CYS A 29 -3.784 7.288 -3.401 1.00 0.00 C ATOM 383 SG CYS A 29 -2.213 8.013 -3.969 1.00 0.00 S ATOM 0 H CYS A 29 -2.112 7.131 -1.597 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.482 8.629 -1.871 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.740 6.206 -3.528 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.591 7.651 -4.038 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.437 7.071 -4.416 1.00 0.00 H new ATOM 388 N GLY A 30 -4.986 5.367 -1.543 1.00 0.00 N ATOM 389 CA GLY A 30 -5.971 4.394 -1.109 1.00 0.00 C ATOM 390 C GLY A 30 -6.508 3.562 -2.257 1.00 0.00 C ATOM 391 O GLY A 30 -7.588 2.981 -2.157 1.00 0.00 O ATOM 0 H GLY A 30 -4.120 4.968 -1.906 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.523 3.735 -0.365 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -6.797 4.911 -0.621 1.00 0.00 H new ATOM 395 N GLN A 31 -5.754 3.507 -3.349 1.00 0.00 N ATOM 396 CA GLN A 31 -6.162 2.742 -4.521 1.00 0.00 C ATOM 397 C GLN A 31 -5.362 1.448 -4.633 1.00 0.00 C ATOM 398 O GLN A 31 -4.266 1.335 -4.086 1.00 0.00 O ATOM 399 CB GLN A 31 -5.983 3.577 -5.790 1.00 0.00 C ATOM 400 CG GLN A 31 -6.812 4.852 -5.801 1.00 0.00 C ATOM 401 CD GLN A 31 -7.173 5.300 -7.203 1.00 0.00 C ATOM 402 OE1 GLN A 31 -7.657 4.511 -8.015 1.00 0.00 O ATOM 403 NE2 GLN A 31 -6.939 6.575 -7.496 1.00 0.00 N ATOM 0 H GLN A 31 -4.857 3.983 -3.447 1.00 0.00 H new ATOM 0 HA GLN A 31 -7.216 2.488 -4.408 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -4.930 3.837 -5.898 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -6.252 2.971 -6.655 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -7.725 4.692 -5.228 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -6.257 5.646 -5.301 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -6.537 7.194 -6.793 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -7.162 6.934 -8.424 1.00 0.00 H new ATOM 412 N GLY A 32 -5.919 0.473 -5.346 1.00 0.00 N ATOM 413 CA GLY A 32 -5.243 -0.800 -5.516 1.00 0.00 C ATOM 414 C GLY A 32 -4.474 -0.879 -6.820 1.00 0.00 C ATOM 415 O GLY A 32 -4.866 -0.274 -7.817 1.00 0.00 O ATOM 0 H GLY A 32 -6.826 0.542 -5.808 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.557 -0.958 -4.683 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.977 -1.605 -5.481 1.00 0.00 H new ATOM 419 N TYR A 33 -3.375 -1.625 -6.812 1.00 0.00 N ATOM 420 CA TYR A 33 -2.547 -1.778 -8.002 1.00 0.00 C ATOM 421 C TYR A 33 -1.971 -3.188 -8.088 1.00 0.00 C ATOM 422 O TYR A 33 -1.047 -3.540 -7.354 1.00 0.00 O ATOM 423 CB TYR A 33 -1.413 -0.751 -7.995 1.00 0.00 C ATOM 424 CG TYR A 33 -1.890 0.676 -7.848 1.00 0.00 C ATOM 425 CD1 TYR A 33 -2.359 1.150 -6.629 1.00 0.00 C ATOM 426 CD2 TYR A 33 -1.872 1.550 -8.928 1.00 0.00 C ATOM 427 CE1 TYR A 33 -2.796 2.454 -6.490 1.00 0.00 C ATOM 428 CE2 TYR A 33 -2.305 2.855 -8.798 1.00 0.00 C ATOM 429 CZ TYR A 33 -2.767 3.302 -7.577 1.00 0.00 C ATOM 430 OH TYR A 33 -3.201 4.601 -7.444 1.00 0.00 O ATOM 0 H TYR A 33 -3.037 -2.133 -5.995 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.176 -1.609 -8.876 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.729 -0.983 -7.178 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.846 -0.842 -8.921 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.383 0.488 -5.776 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.513 1.203 -9.886 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -3.158 2.807 -5.536 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.282 3.522 -9.647 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.114 5.065 -8.303 1.00 0.00 H new ATOM 440 N HIS A 34 -2.523 -3.992 -8.991 1.00 0.00 N ATOM 441 CA HIS A 34 -2.065 -5.364 -9.176 1.00 0.00 C ATOM 442 C HIS A 34 -0.552 -5.410 -9.369 1.00 0.00 C ATOM 443 O HIS A 34 0.069 -4.405 -9.713 1.00 0.00 O ATOM 444 CB HIS A 34 -2.764 -6.001 -10.377 1.00 0.00 C ATOM 445 CG HIS A 34 -4.223 -6.257 -10.155 1.00 0.00 C ATOM 446 ND1 HIS A 34 -5.198 -5.878 -11.053 1.00 0.00 N ATOM 447 CD2 HIS A 34 -4.870 -6.859 -9.130 1.00 0.00 C ATOM 448 CE1 HIS A 34 -6.383 -6.235 -10.589 1.00 0.00 C ATOM 449 NE2 HIS A 34 -6.211 -6.833 -9.423 1.00 0.00 N ATOM 0 H HIS A 34 -3.289 -3.717 -9.606 1.00 0.00 H new ATOM 0 HA HIS A 34 -2.317 -5.929 -8.278 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -2.646 -5.350 -11.243 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -2.271 -6.943 -10.616 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -5.031 -5.397 -11.937 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -4.416 -7.281 -8.246 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -7.331 -6.067 -11.079 1.00 0.00 H new ATOM 457 N GLN A 35 0.033 -6.582 -9.145 1.00 0.00 N ATOM 458 CA GLN A 35 1.473 -6.757 -9.293 1.00 0.00 C ATOM 459 C GLN A 35 1.888 -6.641 -10.756 1.00 0.00 C ATOM 460 O GLN A 35 3.021 -6.269 -11.064 1.00 0.00 O ATOM 461 CB GLN A 35 1.903 -8.115 -8.736 1.00 0.00 C ATOM 462 CG GLN A 35 1.751 -8.229 -7.227 1.00 0.00 C ATOM 463 CD GLN A 35 2.319 -9.524 -6.680 1.00 0.00 C ATOM 464 OE1 GLN A 35 1.578 -10.397 -6.226 1.00 0.00 O ATOM 465 NE2 GLN A 35 3.640 -9.655 -6.720 1.00 0.00 N ATOM 0 H GLN A 35 -0.468 -7.424 -8.861 1.00 0.00 H new ATOM 0 HA GLN A 35 1.969 -5.967 -8.729 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.312 -8.897 -9.213 1.00 0.00 H new ATOM 0 HB3 GLN A 35 2.945 -8.295 -9.003 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.252 -7.387 -6.750 1.00 0.00 H new ATOM 0 HG3 GLN A 35 0.695 -8.161 -6.966 1.00 0.00 H new ATOM 0 HE21 GLN A 35 4.215 -8.906 -7.105 1.00 0.00 H new ATOM 0 HE22 GLN A 35 4.079 -10.505 -6.366 1.00 0.00 H new ATOM 474 N LEU A 36 0.964 -6.961 -11.655 1.00 0.00 N ATOM 475 CA LEU A 36 1.233 -6.893 -13.087 1.00 0.00 C ATOM 476 C LEU A 36 0.597 -5.650 -13.702 1.00 0.00 C ATOM 477 O LEU A 36 0.439 -5.559 -14.920 1.00 0.00 O ATOM 478 CB LEU A 36 0.706 -8.148 -13.786 1.00 0.00 C ATOM 479 CG LEU A 36 1.191 -9.484 -13.221 1.00 0.00 C ATOM 480 CD1 LEU A 36 0.487 -10.642 -13.912 1.00 0.00 C ATOM 481 CD2 LEU A 36 2.700 -9.609 -13.369 1.00 0.00 C ATOM 0 H LEU A 36 0.021 -7.270 -11.418 1.00 0.00 H new ATOM 0 HA LEU A 36 2.312 -6.834 -13.226 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.383 -8.133 -13.745 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.986 -8.098 -14.838 1.00 0.00 H new ATOM 0 HG LEU A 36 0.947 -9.519 -12.159 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.844 -11.585 -13.497 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.588 -10.561 -13.754 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.700 -10.612 -14.981 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.028 -10.566 -12.962 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.968 -9.553 -14.424 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.187 -8.798 -12.827 1.00 0.00 H new ATOM 493 N CYS A 37 0.237 -4.694 -12.853 1.00 0.00 N ATOM 494 CA CYS A 37 -0.379 -3.455 -13.311 1.00 0.00 C ATOM 495 C CYS A 37 0.481 -2.250 -12.941 1.00 0.00 C ATOM 496 O CYS A 37 0.663 -1.334 -13.743 1.00 0.00 O ATOM 497 CB CYS A 37 -1.777 -3.303 -12.708 1.00 0.00 C ATOM 498 SG CYS A 37 -3.066 -4.262 -13.566 1.00 0.00 S ATOM 0 H CYS A 37 0.362 -4.754 -11.842 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.462 -3.499 -14.397 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.745 -3.611 -11.663 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.054 -2.249 -12.722 1.00 0.00 H new ATOM 0 HG CYS A 37 -4.238 -3.891 -13.142 1.00 0.00 H new ATOM 503 N HIS A 38 1.008 -2.259 -11.721 1.00 0.00 N ATOM 504 CA HIS A 38 1.850 -1.167 -11.244 1.00 0.00 C ATOM 505 C HIS A 38 3.226 -1.215 -11.902 1.00 0.00 C ATOM 506 O HIS A 38 3.788 -2.290 -12.115 1.00 0.00 O ATOM 507 CB HIS A 38 1.997 -1.235 -9.724 1.00 0.00 C ATOM 508 CG HIS A 38 2.549 0.019 -9.119 1.00 0.00 C ATOM 509 ND1 HIS A 38 3.831 0.467 -9.355 1.00 0.00 N ATOM 510 CD2 HIS A 38 1.984 0.923 -8.284 1.00 0.00 C ATOM 511 CE1 HIS A 38 4.032 1.591 -8.691 1.00 0.00 C ATOM 512 NE2 HIS A 38 2.926 1.890 -8.033 1.00 0.00 N ATOM 0 H HIS A 38 0.867 -3.010 -11.045 1.00 0.00 H new ATOM 0 HA HIS A 38 1.370 -0.226 -11.514 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.023 -1.444 -9.282 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.649 -2.070 -9.467 1.00 0.00 H new ATOM 0 HD1 HIS A 38 4.517 0.003 -9.950 1.00 0.00 H new ATOM 0 HD2 HIS A 38 0.979 0.890 -7.889 1.00 0.00 H new ATOM 0 HE1 HIS A 38 4.945 2.168 -8.687 1.00 0.00 H new ATOM 520 N THR A 39 3.764 -0.043 -12.224 1.00 0.00 N ATOM 521 CA THR A 39 5.072 0.049 -12.859 1.00 0.00 C ATOM 522 C THR A 39 6.013 0.938 -12.054 1.00 0.00 C ATOM 523 O THR A 39 5.747 2.119 -11.826 1.00 0.00 O ATOM 524 CB THR A 39 4.963 0.602 -14.293 1.00 0.00 C ATOM 525 OG1 THR A 39 3.981 -0.136 -15.028 1.00 0.00 O ATOM 526 CG2 THR A 39 6.304 0.523 -15.007 1.00 0.00 C ATOM 0 H THR A 39 3.313 0.856 -12.055 1.00 0.00 H new ATOM 0 HA THR A 39 5.476 -0.963 -12.897 1.00 0.00 H new ATOM 0 HB THR A 39 4.662 1.648 -14.234 1.00 0.00 H new ATOM 0 HG1 THR A 39 3.916 0.222 -15.938 1.00 0.00 H new ATOM 0 HG21 THR A 39 6.202 0.919 -16.017 1.00 0.00 H new ATOM 0 HG22 THR A 39 7.042 1.109 -14.460 1.00 0.00 H new ATOM 0 HG23 THR A 39 6.630 -0.516 -15.056 1.00 0.00 H new ATOM 534 N PRO A 40 7.141 0.362 -11.613 1.00 0.00 N ATOM 535 CA PRO A 40 7.468 -1.043 -11.877 1.00 0.00 C ATOM 536 C PRO A 40 6.562 -2.003 -11.114 1.00 0.00 C ATOM 537 O PRO A 40 5.816 -1.593 -10.224 1.00 0.00 O ATOM 538 CB PRO A 40 8.913 -1.169 -11.389 1.00 0.00 C ATOM 539 CG PRO A 40 9.062 -0.096 -10.365 1.00 0.00 C ATOM 540 CD PRO A 40 8.183 1.036 -10.821 1.00 0.00 C ATOM 0 HA PRO A 40 7.335 -1.302 -12.927 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.102 -2.154 -10.961 1.00 0.00 H new ATOM 0 HB3 PRO A 40 9.620 -1.036 -12.208 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.760 -0.452 -9.380 1.00 0.00 H new ATOM 0 HG3 PRO A 40 10.101 0.225 -10.284 1.00 0.00 H new ATOM 0 HD2 PRO A 40 7.758 1.579 -9.977 1.00 0.00 H new ATOM 0 HD3 PRO A 40 8.737 1.759 -11.419 1.00 0.00 H new ATOM 548 N HIS A 41 6.632 -3.282 -11.466 1.00 0.00 N ATOM 549 CA HIS A 41 5.819 -4.301 -10.813 1.00 0.00 C ATOM 550 C HIS A 41 6.132 -4.372 -9.321 1.00 0.00 C ATOM 551 O HIS A 41 7.282 -4.214 -8.911 1.00 0.00 O ATOM 552 CB HIS A 41 6.054 -5.666 -11.461 1.00 0.00 C ATOM 553 CG HIS A 41 5.703 -5.706 -12.917 1.00 0.00 C ATOM 554 ND1 HIS A 41 6.441 -6.403 -13.850 1.00 0.00 N ATOM 555 CD2 HIS A 41 4.684 -5.132 -13.598 1.00 0.00 C ATOM 556 CE1 HIS A 41 5.892 -6.254 -15.042 1.00 0.00 C ATOM 557 NE2 HIS A 41 4.824 -5.487 -14.917 1.00 0.00 N ATOM 0 H HIS A 41 7.244 -3.638 -12.200 1.00 0.00 H new ATOM 0 HA HIS A 41 4.771 -4.026 -10.934 1.00 0.00 H new ATOM 0 HB2 HIS A 41 7.102 -5.941 -11.341 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.465 -6.416 -10.933 1.00 0.00 H new ATOM 0 HD2 HIS A 41 3.905 -4.510 -13.181 1.00 0.00 H new ATOM 0 HE1 HIS A 41 6.255 -6.686 -15.963 1.00 0.00 H new ATOM 0 HE2 HIS A 41 4.204 -5.204 -15.676 1.00 0.00 H new ATOM 565 N ILE A 42 5.102 -4.610 -8.516 1.00 0.00 N ATOM 566 CA ILE A 42 5.269 -4.702 -7.071 1.00 0.00 C ATOM 567 C ILE A 42 5.903 -6.031 -6.674 1.00 0.00 C ATOM 568 O ILE A 42 5.633 -7.066 -7.284 1.00 0.00 O ATOM 569 CB ILE A 42 3.923 -4.550 -6.338 1.00 0.00 C ATOM 570 CG1 ILE A 42 3.310 -3.179 -6.631 1.00 0.00 C ATOM 571 CG2 ILE A 42 4.109 -4.744 -4.841 1.00 0.00 C ATOM 572 CD1 ILE A 42 1.862 -3.061 -6.209 1.00 0.00 C ATOM 0 H ILE A 42 4.144 -4.743 -8.840 1.00 0.00 H new ATOM 0 HA ILE A 42 5.928 -3.885 -6.777 1.00 0.00 H new ATOM 0 HB ILE A 42 3.240 -5.318 -6.701 1.00 0.00 H new ATOM 0 HG12 ILE A 42 3.893 -2.413 -6.119 1.00 0.00 H new ATOM 0 HG13 ILE A 42 3.386 -2.977 -7.699 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.149 -4.633 -4.338 1.00 0.00 H new ATOM 0 HG22 ILE A 42 4.506 -5.741 -4.650 1.00 0.00 H new ATOM 0 HG23 ILE A 42 4.806 -3.997 -4.461 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.494 -2.063 -6.447 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.267 -3.804 -6.740 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.781 -3.231 -5.135 1.00 0.00 H new ATOM 584 N ASP A 43 6.746 -5.995 -5.648 1.00 0.00 N ATOM 585 CA ASP A 43 7.418 -7.197 -5.167 1.00 0.00 C ATOM 586 C ASP A 43 6.599 -7.876 -4.074 1.00 0.00 C ATOM 587 O ASP A 43 6.028 -7.211 -3.209 1.00 0.00 O ATOM 588 CB ASP A 43 8.811 -6.852 -4.639 1.00 0.00 C ATOM 589 CG ASP A 43 9.865 -6.873 -5.728 1.00 0.00 C ATOM 590 OD1 ASP A 43 10.273 -7.981 -6.138 1.00 0.00 O ATOM 591 OD2 ASP A 43 10.281 -5.783 -6.172 1.00 0.00 O ATOM 0 H ASP A 43 6.981 -5.146 -5.133 1.00 0.00 H new ATOM 0 HA ASP A 43 7.517 -7.888 -6.004 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.788 -5.864 -4.179 1.00 0.00 H new ATOM 0 HB3 ASP A 43 9.086 -7.561 -3.858 1.00 0.00 H new ATOM 596 N SER A 44 6.545 -9.203 -4.120 1.00 0.00 N ATOM 597 CA SER A 44 5.792 -9.972 -3.136 1.00 0.00 C ATOM 598 C SER A 44 6.172 -9.559 -1.717 1.00 0.00 C ATOM 599 O SER A 44 5.306 -9.280 -0.888 1.00 0.00 O ATOM 600 CB SER A 44 6.043 -11.469 -3.327 1.00 0.00 C ATOM 601 OG SER A 44 5.181 -12.008 -4.315 1.00 0.00 O ATOM 0 H SER A 44 7.014 -9.768 -4.828 1.00 0.00 H new ATOM 0 HA SER A 44 4.732 -9.766 -3.285 1.00 0.00 H new ATOM 0 HB2 SER A 44 7.081 -11.633 -3.617 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.890 -11.990 -2.382 1.00 0.00 H new ATOM 0 HG SER A 44 5.362 -12.965 -4.420 1.00 0.00 H new ATOM 607 N SER A 45 7.473 -9.523 -1.446 1.00 0.00 N ATOM 608 CA SER A 45 7.968 -9.147 -0.127 1.00 0.00 C ATOM 609 C SER A 45 7.052 -8.117 0.525 1.00 0.00 C ATOM 610 O SER A 45 6.448 -8.376 1.566 1.00 0.00 O ATOM 611 CB SER A 45 9.389 -8.589 -0.233 1.00 0.00 C ATOM 612 OG SER A 45 10.338 -9.632 -0.369 1.00 0.00 O ATOM 0 H SER A 45 8.203 -9.749 -2.122 1.00 0.00 H new ATOM 0 HA SER A 45 7.981 -10.041 0.497 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.456 -7.918 -1.089 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.618 -7.998 0.654 1.00 0.00 H new ATOM 0 HG SER A 45 11.238 -9.249 -0.436 1.00 0.00 H new ATOM 618 N VAL A 46 6.953 -6.945 -0.096 1.00 0.00 N ATOM 619 CA VAL A 46 6.110 -5.874 0.422 1.00 0.00 C ATOM 620 C VAL A 46 4.812 -6.427 1.000 1.00 0.00 C ATOM 621 O VAL A 46 4.458 -6.139 2.143 1.00 0.00 O ATOM 622 CB VAL A 46 5.774 -4.845 -0.673 1.00 0.00 C ATOM 623 CG1 VAL A 46 4.851 -3.766 -0.128 1.00 0.00 C ATOM 624 CG2 VAL A 46 7.048 -4.233 -1.238 1.00 0.00 C ATOM 0 H VAL A 46 7.446 -6.714 -0.958 1.00 0.00 H new ATOM 0 HA VAL A 46 6.675 -5.381 1.213 1.00 0.00 H new ATOM 0 HB VAL A 46 5.255 -5.359 -1.482 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.625 -3.048 -0.917 1.00 0.00 H new ATOM 0 HG12 VAL A 46 3.926 -4.222 0.224 1.00 0.00 H new ATOM 0 HG13 VAL A 46 5.340 -3.253 0.700 1.00 0.00 H new ATOM 0 HG21 VAL A 46 6.792 -3.508 -2.011 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.597 -3.734 -0.440 1.00 0.00 H new ATOM 0 HG23 VAL A 46 7.669 -5.018 -1.669 1.00 0.00 H new ATOM 634 N ILE A 47 4.108 -7.223 0.202 1.00 0.00 N ATOM 635 CA ILE A 47 2.850 -7.818 0.635 1.00 0.00 C ATOM 636 C ILE A 47 3.060 -8.737 1.834 1.00 0.00 C ATOM 637 O ILE A 47 2.439 -8.559 2.882 1.00 0.00 O ATOM 638 CB ILE A 47 2.185 -8.618 -0.500 1.00 0.00 C ATOM 639 CG1 ILE A 47 1.944 -7.718 -1.714 1.00 0.00 C ATOM 640 CG2 ILE A 47 0.878 -9.232 -0.021 1.00 0.00 C ATOM 641 CD1 ILE A 47 1.634 -8.483 -2.982 1.00 0.00 C ATOM 0 H ILE A 47 4.387 -7.471 -0.747 1.00 0.00 H new ATOM 0 HA ILE A 47 2.194 -6.995 0.921 1.00 0.00 H new ATOM 0 HB ILE A 47 2.855 -9.425 -0.797 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.117 -7.042 -1.496 1.00 0.00 H new ATOM 0 HG13 ILE A 47 2.827 -7.100 -1.879 1.00 0.00 H new ATOM 0 HG21 ILE A 47 0.420 -9.794 -0.835 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.076 -9.901 0.816 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.200 -8.441 0.299 1.00 0.00 H new ATOM 0 HD11 ILE A 47 1.475 -7.781 -3.801 1.00 0.00 H new ATOM 0 HD12 ILE A 47 2.470 -9.140 -3.224 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.734 -9.080 -2.836 1.00 0.00 H new ATOM 653 N ASP A 48 3.940 -9.718 1.672 1.00 0.00 N ATOM 654 CA ASP A 48 4.236 -10.664 2.742 1.00 0.00 C ATOM 655 C ASP A 48 4.267 -9.961 4.096 1.00 0.00 C ATOM 656 O ASP A 48 3.569 -10.358 5.029 1.00 0.00 O ATOM 657 CB ASP A 48 5.573 -11.359 2.483 1.00 0.00 C ATOM 658 CG ASP A 48 5.761 -12.593 3.343 1.00 0.00 C ATOM 659 OD1 ASP A 48 4.811 -13.399 3.441 1.00 0.00 O ATOM 660 OD2 ASP A 48 6.858 -12.755 3.917 1.00 0.00 O ATOM 0 H ASP A 48 4.461 -9.879 0.810 1.00 0.00 H new ATOM 0 HA ASP A 48 3.444 -11.413 2.760 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.635 -11.640 1.432 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.386 -10.659 2.675 1.00 0.00 H new ATOM 665 N SER A 49 5.083 -8.917 4.195 1.00 0.00 N ATOM 666 CA SER A 49 5.210 -8.161 5.436 1.00 0.00 C ATOM 667 C SER A 49 3.960 -7.325 5.693 1.00 0.00 C ATOM 668 O SER A 49 3.155 -7.098 4.790 1.00 0.00 O ATOM 669 CB SER A 49 6.442 -7.256 5.383 1.00 0.00 C ATOM 670 OG SER A 49 6.986 -7.059 6.676 1.00 0.00 O ATOM 0 H SER A 49 5.666 -8.575 3.431 1.00 0.00 H new ATOM 0 HA SER A 49 5.325 -8.871 6.255 1.00 0.00 H new ATOM 0 HB2 SER A 49 7.195 -7.700 4.732 1.00 0.00 H new ATOM 0 HB3 SER A 49 6.172 -6.294 4.948 1.00 0.00 H new ATOM 0 HG SER A 49 7.773 -6.479 6.615 1.00 0.00 H new ATOM 676 N ASP A 50 3.805 -6.869 6.931 1.00 0.00 N ATOM 677 CA ASP A 50 2.655 -6.057 7.309 1.00 0.00 C ATOM 678 C ASP A 50 2.991 -4.571 7.234 1.00 0.00 C ATOM 679 O ASP A 50 2.435 -3.761 7.975 1.00 0.00 O ATOM 680 CB ASP A 50 2.191 -6.417 8.721 1.00 0.00 C ATOM 681 CG ASP A 50 2.168 -7.914 8.959 1.00 0.00 C ATOM 682 OD1 ASP A 50 1.547 -8.633 8.149 1.00 0.00 O ATOM 683 OD2 ASP A 50 2.769 -8.366 9.956 1.00 0.00 O ATOM 0 H ASP A 50 4.462 -7.048 7.690 1.00 0.00 H new ATOM 0 HA ASP A 50 1.848 -6.265 6.606 1.00 0.00 H new ATOM 0 HB2 ASP A 50 2.852 -5.947 9.449 1.00 0.00 H new ATOM 0 HB3 ASP A 50 1.193 -6.010 8.887 1.00 0.00 H new ATOM 688 N GLU A 51 3.905 -4.221 6.334 1.00 0.00 N ATOM 689 CA GLU A 51 4.316 -2.832 6.164 1.00 0.00 C ATOM 690 C GLU A 51 3.395 -2.108 5.186 1.00 0.00 C ATOM 691 O GLU A 51 2.623 -2.736 4.461 1.00 0.00 O ATOM 692 CB GLU A 51 5.761 -2.762 5.668 1.00 0.00 C ATOM 693 CG GLU A 51 6.791 -2.808 6.785 1.00 0.00 C ATOM 694 CD GLU A 51 6.696 -1.615 7.715 1.00 0.00 C ATOM 695 OE1 GLU A 51 7.091 -0.505 7.299 1.00 0.00 O ATOM 696 OE2 GLU A 51 6.227 -1.790 8.860 1.00 0.00 O ATOM 0 H GLU A 51 4.374 -4.879 5.712 1.00 0.00 H new ATOM 0 HA GLU A 51 4.248 -2.338 7.133 1.00 0.00 H new ATOM 0 HB2 GLU A 51 5.942 -3.591 4.984 1.00 0.00 H new ATOM 0 HB3 GLU A 51 5.896 -1.843 5.098 1.00 0.00 H new ATOM 0 HG2 GLU A 51 6.657 -3.724 7.360 1.00 0.00 H new ATOM 0 HG3 GLU A 51 7.790 -2.847 6.351 1.00 0.00 H new ATOM 703 N LYS A 52 3.482 -0.782 5.171 1.00 0.00 N ATOM 704 CA LYS A 52 2.659 0.029 4.283 1.00 0.00 C ATOM 705 C LYS A 52 3.403 0.346 2.990 1.00 0.00 C ATOM 706 O LYS A 52 4.557 0.774 3.016 1.00 0.00 O ATOM 707 CB LYS A 52 2.249 1.329 4.979 1.00 0.00 C ATOM 708 CG LYS A 52 1.402 1.113 6.222 1.00 0.00 C ATOM 709 CD LYS A 52 -0.039 0.792 5.865 1.00 0.00 C ATOM 710 CE LYS A 52 -0.997 1.246 6.956 1.00 0.00 C ATOM 711 NZ LYS A 52 -0.792 0.492 8.224 1.00 0.00 N ATOM 0 H LYS A 52 4.115 -0.246 5.765 1.00 0.00 H new ATOM 0 HA LYS A 52 1.764 -0.542 4.036 1.00 0.00 H new ATOM 0 HB2 LYS A 52 3.147 1.883 5.253 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.694 1.949 4.275 1.00 0.00 H new ATOM 0 HG2 LYS A 52 1.822 0.299 6.812 1.00 0.00 H new ATOM 0 HG3 LYS A 52 1.433 2.007 6.845 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.299 1.279 4.925 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.146 -0.281 5.709 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.858 2.311 7.141 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -2.024 1.112 6.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -1.475 0.819 8.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -0.932 -0.524 8.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 0.175 0.653 8.571 1.00 0.00 H new ATOM 725 N TRP A 53 2.735 0.135 1.862 1.00 0.00 N ATOM 726 CA TRP A 53 3.333 0.400 0.558 1.00 0.00 C ATOM 727 C TRP A 53 2.704 1.628 -0.090 1.00 0.00 C ATOM 728 O TRP A 53 1.526 1.919 0.120 1.00 0.00 O ATOM 729 CB TRP A 53 3.171 -0.815 -0.357 1.00 0.00 C ATOM 730 CG TRP A 53 3.446 -0.513 -1.799 1.00 0.00 C ATOM 731 CD1 TRP A 53 4.628 -0.687 -2.462 1.00 0.00 C ATOM 732 CD2 TRP A 53 2.522 0.017 -2.755 1.00 0.00 C ATOM 733 NE1 TRP A 53 4.493 -0.297 -3.772 1.00 0.00 N ATOM 734 CE2 TRP A 53 3.211 0.138 -3.978 1.00 0.00 C ATOM 735 CE3 TRP A 53 1.179 0.398 -2.698 1.00 0.00 C ATOM 736 CZ2 TRP A 53 2.601 0.625 -5.130 1.00 0.00 C ATOM 737 CZ3 TRP A 53 0.575 0.883 -3.843 1.00 0.00 C ATOM 738 CH2 TRP A 53 1.285 0.992 -5.046 1.00 0.00 C ATOM 0 H TRP A 53 1.779 -0.219 1.824 1.00 0.00 H new ATOM 0 HA TRP A 53 4.395 0.595 0.706 1.00 0.00 H new ATOM 0 HB2 TRP A 53 3.845 -1.604 -0.024 1.00 0.00 H new ATOM 0 HB3 TRP A 53 2.156 -1.200 -0.261 1.00 0.00 H new ATOM 0 HD1 TRP A 53 5.535 -1.074 -2.021 1.00 0.00 H new ATOM 0 HE1 TRP A 53 5.229 -0.327 -4.478 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.623 0.315 -1.776 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 3.147 0.710 -6.058 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -0.462 1.183 -3.810 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.784 1.373 -5.924 1.00 0.00 H new ATOM 749 N LEU A 54 3.496 2.346 -0.880 1.00 0.00 N ATOM 750 CA LEU A 54 3.016 3.544 -1.560 1.00 0.00 C ATOM 751 C LEU A 54 3.153 3.403 -3.072 1.00 0.00 C ATOM 752 O LEU A 54 4.039 2.703 -3.564 1.00 0.00 O ATOM 753 CB LEU A 54 3.789 4.772 -1.078 1.00 0.00 C ATOM 754 CG LEU A 54 3.450 5.270 0.327 1.00 0.00 C ATOM 755 CD1 LEU A 54 2.032 5.818 0.372 1.00 0.00 C ATOM 756 CD2 LEU A 54 3.625 4.153 1.346 1.00 0.00 C ATOM 0 H LEU A 54 4.473 2.119 -1.065 1.00 0.00 H new ATOM 0 HA LEU A 54 1.960 3.670 -1.320 1.00 0.00 H new ATOM 0 HB2 LEU A 54 4.854 4.543 -1.113 1.00 0.00 H new ATOM 0 HB3 LEU A 54 3.614 5.586 -1.782 1.00 0.00 H new ATOM 0 HG LEU A 54 4.137 6.077 0.581 1.00 0.00 H new ATOM 0 HD11 LEU A 54 1.809 6.168 1.380 1.00 0.00 H new ATOM 0 HD12 LEU A 54 1.940 6.648 -0.329 1.00 0.00 H new ATOM 0 HD13 LEU A 54 1.329 5.032 0.097 1.00 0.00 H new ATOM 0 HD21 LEU A 54 3.379 4.526 2.340 1.00 0.00 H new ATOM 0 HD22 LEU A 54 2.963 3.325 1.095 1.00 0.00 H new ATOM 0 HD23 LEU A 54 4.659 3.808 1.333 1.00 0.00 H new ATOM 768 N CYS A 55 2.271 4.074 -3.806 1.00 0.00 N ATOM 769 CA CYS A 55 2.294 4.026 -5.263 1.00 0.00 C ATOM 770 C CYS A 55 3.328 4.999 -5.823 1.00 0.00 C ATOM 771 O CYS A 55 3.717 5.958 -5.157 1.00 0.00 O ATOM 772 CB CYS A 55 0.911 4.355 -5.827 1.00 0.00 C ATOM 773 SG CYS A 55 0.348 6.051 -5.475 1.00 0.00 S ATOM 0 H CYS A 55 1.531 4.658 -3.415 1.00 0.00 H new ATOM 0 HA CYS A 55 2.571 3.016 -5.564 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.926 4.205 -6.907 1.00 0.00 H new ATOM 0 HB3 CYS A 55 0.187 3.651 -5.418 1.00 0.00 H new ATOM 0 HG CYS A 55 -0.821 6.240 -6.012 1.00 0.00 H new ATOM 778 N ARG A 56 3.768 4.744 -7.051 1.00 0.00 N ATOM 779 CA ARG A 56 4.757 5.595 -7.701 1.00 0.00 C ATOM 780 C ARG A 56 4.500 7.066 -7.384 1.00 0.00 C ATOM 781 O ARG A 56 5.311 7.720 -6.729 1.00 0.00 O ATOM 782 CB ARG A 56 4.734 5.377 -9.214 1.00 0.00 C ATOM 783 CG ARG A 56 5.630 6.336 -9.982 1.00 0.00 C ATOM 784 CD ARG A 56 6.016 5.771 -11.340 1.00 0.00 C ATOM 785 NE ARG A 56 6.265 6.825 -12.320 1.00 0.00 N ATOM 786 CZ ARG A 56 7.036 6.666 -13.390 1.00 0.00 C ATOM 787 NH1 ARG A 56 7.628 5.502 -13.617 1.00 0.00 N ATOM 788 NH2 ARG A 56 7.214 7.672 -14.236 1.00 0.00 N ATOM 0 H ARG A 56 3.455 3.954 -7.616 1.00 0.00 H new ATOM 0 HA ARG A 56 5.741 5.324 -7.317 1.00 0.00 H new ATOM 0 HB2 ARG A 56 5.042 4.354 -9.430 1.00 0.00 H new ATOM 0 HB3 ARG A 56 3.710 5.484 -9.572 1.00 0.00 H new ATOM 0 HG2 ARG A 56 5.116 7.288 -10.115 1.00 0.00 H new ATOM 0 HG3 ARG A 56 6.530 6.538 -9.402 1.00 0.00 H new ATOM 0 HD2 ARG A 56 6.909 5.155 -11.236 1.00 0.00 H new ATOM 0 HD3 ARG A 56 5.220 5.120 -11.702 1.00 0.00 H new ATOM 0 HE ARG A 56 5.823 7.733 -12.175 1.00 0.00 H new ATOM 0 HH11 ARG A 56 7.492 4.726 -12.969 1.00 0.00 H new ATOM 0 HH12 ARG A 56 8.220 5.382 -14.439 1.00 0.00 H new ATOM 0 HH21 ARG A 56 6.759 8.569 -14.065 1.00 0.00 H new ATOM 0 HH22 ARG A 56 7.806 7.549 -15.057 1.00 0.00 H new ATOM 802 N GLN A 57 3.367 7.578 -7.854 1.00 0.00 N ATOM 803 CA GLN A 57 3.005 8.971 -7.621 1.00 0.00 C ATOM 804 C GLN A 57 3.415 9.414 -6.221 1.00 0.00 C ATOM 805 O GLN A 57 3.802 10.564 -6.010 1.00 0.00 O ATOM 806 CB GLN A 57 1.500 9.167 -7.811 1.00 0.00 C ATOM 807 CG GLN A 57 1.035 8.960 -9.243 1.00 0.00 C ATOM 808 CD GLN A 57 -0.471 9.059 -9.388 1.00 0.00 C ATOM 809 OE1 GLN A 57 -1.029 10.154 -9.457 1.00 0.00 O ATOM 810 NE2 GLN A 57 -1.138 7.912 -9.435 1.00 0.00 N ATOM 0 H GLN A 57 2.685 7.050 -8.398 1.00 0.00 H new ATOM 0 HA GLN A 57 3.539 9.585 -8.346 1.00 0.00 H new ATOM 0 HB2 GLN A 57 0.967 8.473 -7.161 1.00 0.00 H new ATOM 0 HB3 GLN A 57 1.230 10.174 -7.492 1.00 0.00 H new ATOM 0 HG2 GLN A 57 1.508 9.703 -9.885 1.00 0.00 H new ATOM 0 HG3 GLN A 57 1.366 7.981 -9.591 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -0.635 7.027 -9.374 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -2.153 7.916 -9.532 1.00 0.00 H new ATOM 819 N CYS A 58 3.328 8.494 -5.266 1.00 0.00 N ATOM 820 CA CYS A 58 3.689 8.789 -3.884 1.00 0.00 C ATOM 821 C CYS A 58 5.187 8.605 -3.662 1.00 0.00 C ATOM 822 O CYS A 58 5.895 9.551 -3.315 1.00 0.00 O ATOM 823 CB CYS A 58 2.906 7.887 -2.927 1.00 0.00 C ATOM 824 SG CYS A 58 1.133 8.289 -2.810 1.00 0.00 S ATOM 0 H CYS A 58 3.011 7.538 -5.424 1.00 0.00 H new ATOM 0 HA CYS A 58 3.435 9.830 -3.682 1.00 0.00 H new ATOM 0 HB2 CYS A 58 3.012 6.852 -3.252 1.00 0.00 H new ATOM 0 HB3 CYS A 58 3.350 7.957 -1.934 1.00 0.00 H new ATOM 0 HG CYS A 58 0.474 7.610 -3.702 1.00 0.00 H new ATOM 829 N VAL A 59 5.664 7.381 -3.866 1.00 0.00 N ATOM 830 CA VAL A 59 7.078 7.073 -3.690 1.00 0.00 C ATOM 831 C VAL A 59 7.958 8.168 -4.285 1.00 0.00 C ATOM 832 O VAL A 59 8.905 8.631 -3.650 1.00 0.00 O ATOM 833 CB VAL A 59 7.444 5.726 -4.341 1.00 0.00 C ATOM 834 CG1 VAL A 59 8.935 5.455 -4.206 1.00 0.00 C ATOM 835 CG2 VAL A 59 6.631 4.598 -3.723 1.00 0.00 C ATOM 0 H VAL A 59 5.092 6.587 -4.153 1.00 0.00 H new ATOM 0 HA VAL A 59 7.257 7.010 -2.617 1.00 0.00 H new ATOM 0 HB VAL A 59 7.203 5.778 -5.403 1.00 0.00 H new ATOM 0 HG11 VAL A 59 9.175 4.499 -4.672 1.00 0.00 H new ATOM 0 HG12 VAL A 59 9.495 6.249 -4.699 1.00 0.00 H new ATOM 0 HG13 VAL A 59 9.205 5.422 -3.150 1.00 0.00 H new ATOM 0 HG21 VAL A 59 6.902 3.653 -4.195 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.839 4.543 -2.654 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.569 4.789 -3.877 1.00 0.00 H new