USER MOD reduce.3.24.130724 H: found=0, std=0, add=402, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 402 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 29 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Set 1.2: A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 ASP N :NH3+ -127:sc= -6.88! (180deg=-7.76!) USER MOD Single : A 8 TYR OH : rot 152:sc= -1.79! USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN :FLIP amide:sc= -0.106 F(o=-1.5!,f=-0.11) USER MOD Single : A 24 LYS NZ :NH3+ 141:sc= -3.47! (180deg=-5.16!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -175:sc= -1.11! (180deg=-1.16!) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -1.83! C(o=-1.8!,f=-4.6!) USER MOD Single : A 42 ASN :FLIP amide:sc= -0.624! F(o=-2,f=-0.62!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot -5:sc= 1.16 USER MOD Single : A 50 MET CE :methyl 172:sc= 0 (180deg=-0.0456) USER MOD Single : A 52 THR OG1 : rot 132:sc= 0.851 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -3.398 7.731 3.469 1.00 0.00 N ATOM 2 CA ASP A 1 -2.278 6.812 3.773 1.00 0.00 C ATOM 3 C ASP A 1 -2.740 5.382 3.671 1.00 0.00 C ATOM 4 O ASP A 1 -2.044 4.517 3.130 1.00 0.00 O ATOM 5 CB ASP A 1 -1.703 7.141 5.173 1.00 0.00 C ATOM 6 CG ASP A 1 -2.753 7.221 6.281 1.00 0.00 C ATOM 7 OD1 ASP A 1 -3.692 8.035 6.155 1.00 0.00 O ATOM 8 OD2 ASP A 1 -2.623 6.480 7.278 1.00 0.00 O ATOM 0 H1 ASP A 1 -3.107 8.399 2.727 1.00 0.00 H new ATOM 0 H2 ASP A 1 -4.218 7.182 3.139 1.00 0.00 H new ATOM 0 H3 ASP A 1 -3.657 8.258 4.327 1.00 0.00 H new ATOM 0 HA ASP A 1 -1.479 6.946 3.044 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -0.968 6.381 5.439 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -1.173 8.092 5.121 1.00 0.00 H new ATOM 15 N PHE A 2 -3.921 5.156 4.215 1.00 0.00 N ATOM 16 CA PHE A 2 -4.543 3.869 4.244 1.00 0.00 C ATOM 17 C PHE A 2 -5.964 3.939 3.735 1.00 0.00 C ATOM 18 O PHE A 2 -6.495 2.947 3.229 1.00 0.00 O ATOM 19 CB PHE A 2 -4.561 3.403 5.674 1.00 0.00 C ATOM 20 CG PHE A 2 -3.268 2.912 6.221 1.00 0.00 C ATOM 21 CD1 PHE A 2 -2.165 3.740 6.325 1.00 0.00 C ATOM 22 CD2 PHE A 2 -3.179 1.612 6.652 1.00 0.00 C ATOM 23 CE1 PHE A 2 -0.983 3.266 6.852 1.00 0.00 C ATOM 24 CE2 PHE A 2 -2.018 1.127 7.178 1.00 0.00 C ATOM 25 CZ PHE A 2 -0.908 1.952 7.283 1.00 0.00 C ATOM 0 H PHE A 2 -4.478 5.887 4.656 1.00 0.00 H new ATOM 0 HA PHE A 2 -3.986 3.184 3.605 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -4.906 4.227 6.298 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -5.297 2.604 5.765 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -2.230 4.765 5.991 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -4.040 0.965 6.574 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -0.122 3.914 6.928 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -1.963 0.102 7.512 1.00 0.00 H new ATOM 0 HZ PHE A 2 0.012 1.571 7.700 1.00 0.00 H new ATOM 35 N CYS A 3 -6.588 5.100 3.932 1.00 0.00 N ATOM 36 CA CYS A 3 -7.973 5.299 3.563 1.00 0.00 C ATOM 37 C CYS A 3 -8.194 6.412 2.528 1.00 0.00 C ATOM 38 O CYS A 3 -9.180 6.350 1.789 1.00 0.00 O ATOM 39 CB CYS A 3 -8.758 5.614 4.827 1.00 0.00 C ATOM 40 SG CYS A 3 -8.677 4.341 6.140 1.00 0.00 S ATOM 0 H CYS A 3 -6.144 5.918 4.349 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.316 4.381 3.086 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.393 6.556 5.235 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.803 5.767 4.557 1.00 0.00 H new ATOM 45 N LEU A 4 -7.318 7.442 2.466 1.00 0.00 N ATOM 46 CA LEU A 4 -7.512 8.543 1.500 1.00 0.00 C ATOM 47 C LEU A 4 -6.231 9.308 1.200 1.00 0.00 C ATOM 48 O LEU A 4 -5.901 9.554 0.037 1.00 0.00 O ATOM 49 CB LEU A 4 -8.582 9.534 1.993 1.00 0.00 C ATOM 50 CG LEU A 4 -8.536 9.848 3.491 1.00 0.00 C ATOM 51 CD1 LEU A 4 -8.735 11.336 3.738 1.00 0.00 C ATOM 52 CD2 LEU A 4 -9.605 9.040 4.206 1.00 0.00 C ATOM 0 H LEU A 4 -6.492 7.532 3.057 1.00 0.00 H new ATOM 0 HA LEU A 4 -7.842 8.066 0.577 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.474 10.466 1.439 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.566 9.132 1.752 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.556 9.575 3.882 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -8.698 11.535 4.809 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -7.946 11.897 3.238 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.704 11.644 3.345 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.575 9.261 5.273 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -10.586 9.302 3.808 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -9.422 7.977 4.050 1.00 0.00 H new ATOM 64 N GLU A 5 -5.538 9.696 2.269 1.00 0.00 N ATOM 65 CA GLU A 5 -4.294 10.463 2.209 1.00 0.00 C ATOM 66 C GLU A 5 -3.252 9.835 1.252 1.00 0.00 C ATOM 67 O GLU A 5 -3.376 8.657 0.910 1.00 0.00 O ATOM 68 CB GLU A 5 -3.751 10.572 3.628 1.00 0.00 C ATOM 69 CG GLU A 5 -4.379 11.692 4.445 1.00 0.00 C ATOM 70 CD GLU A 5 -3.821 11.779 5.855 1.00 0.00 C ATOM 71 OE1 GLU A 5 -3.990 10.809 6.625 1.00 0.00 O ATOM 72 OE2 GLU A 5 -3.212 12.818 6.187 1.00 0.00 O ATOM 0 H GLU A 5 -5.832 9.481 3.222 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.500 11.452 1.801 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.914 9.625 4.143 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.673 10.729 3.583 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -4.216 12.642 3.936 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.457 11.538 4.495 1.00 0.00 H new ATOM 79 N PRO A 6 -2.229 10.617 0.774 1.00 0.00 N ATOM 80 CA PRO A 6 -1.203 10.124 -0.181 1.00 0.00 C ATOM 81 C PRO A 6 -0.499 8.803 0.226 1.00 0.00 C ATOM 82 O PRO A 6 0.381 8.803 1.096 1.00 0.00 O ATOM 83 CB PRO A 6 -0.194 11.278 -0.242 1.00 0.00 C ATOM 84 CG PRO A 6 -0.995 12.489 0.067 1.00 0.00 C ATOM 85 CD PRO A 6 -2.011 12.056 1.085 1.00 0.00 C ATOM 0 HA PRO A 6 -1.667 9.868 -1.134 1.00 0.00 H new ATOM 0 HB2 PRO A 6 0.611 11.140 0.480 1.00 0.00 H new ATOM 0 HB3 PRO A 6 0.269 11.349 -1.226 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -0.364 13.286 0.459 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.479 12.877 -0.829 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -1.644 12.195 2.102 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -2.934 12.629 0.998 1.00 0.00 H new ATOM 93 N PRO A 7 -0.881 7.647 -0.419 1.00 0.00 N ATOM 94 CA PRO A 7 -0.285 6.311 -0.148 1.00 0.00 C ATOM 95 C PRO A 7 1.250 6.315 -0.244 1.00 0.00 C ATOM 96 O PRO A 7 1.824 7.102 -1.004 1.00 0.00 O ATOM 97 CB PRO A 7 -0.900 5.426 -1.238 1.00 0.00 C ATOM 98 CG PRO A 7 -2.179 6.084 -1.575 1.00 0.00 C ATOM 99 CD PRO A 7 -1.930 7.555 -1.460 1.00 0.00 C ATOM 0 HA PRO A 7 -0.493 5.968 0.866 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.248 5.358 -2.109 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.060 4.409 -0.880 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.500 5.820 -2.583 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.971 5.768 -0.896 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.595 7.981 -2.406 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -2.832 8.093 -1.170 1.00 0.00 H new ATOM 107 N TYR A 8 1.900 5.464 0.564 1.00 0.00 N ATOM 108 CA TYR A 8 3.365 5.383 0.626 1.00 0.00 C ATOM 109 C TYR A 8 3.968 4.591 -0.540 1.00 0.00 C ATOM 110 O TYR A 8 3.662 3.409 -0.727 1.00 0.00 O ATOM 111 CB TYR A 8 3.784 4.750 1.957 1.00 0.00 C ATOM 112 CG TYR A 8 4.978 5.404 2.630 1.00 0.00 C ATOM 113 CD1 TYR A 8 4.914 6.715 3.102 1.00 0.00 C ATOM 114 CD2 TYR A 8 6.161 4.701 2.818 1.00 0.00 C ATOM 115 CE1 TYR A 8 5.993 7.302 3.731 1.00 0.00 C ATOM 116 CE2 TYR A 8 7.244 5.282 3.453 1.00 0.00 C ATOM 117 CZ TYR A 8 7.155 6.582 3.904 1.00 0.00 C ATOM 118 OH TYR A 8 8.229 7.162 4.538 1.00 0.00 O ATOM 0 H TYR A 8 1.425 4.815 1.191 1.00 0.00 H new ATOM 0 HA TYR A 8 3.750 6.400 0.549 1.00 0.00 H new ATOM 0 HB2 TYR A 8 2.936 4.784 2.641 1.00 0.00 H new ATOM 0 HB3 TYR A 8 4.013 3.698 1.786 1.00 0.00 H new ATOM 0 HD1 TYR A 8 4.003 7.281 2.973 1.00 0.00 H new ATOM 0 HD2 TYR A 8 6.237 3.684 2.463 1.00 0.00 H new ATOM 0 HE1 TYR A 8 5.927 8.320 4.086 1.00 0.00 H new ATOM 0 HE2 TYR A 8 8.155 4.720 3.595 1.00 0.00 H new ATOM 0 HH TYR A 8 8.765 6.468 4.974 1.00 0.00 H new ATOM 128 N THR A 9 4.834 5.267 -1.317 1.00 0.00 N ATOM 129 CA THR A 9 5.519 4.667 -2.483 1.00 0.00 C ATOM 130 C THR A 9 6.869 5.360 -2.760 1.00 0.00 C ATOM 131 O THR A 9 7.471 5.161 -3.824 1.00 0.00 O ATOM 132 CB THR A 9 4.636 4.763 -3.747 1.00 0.00 C ATOM 133 OG1 THR A 9 4.140 6.079 -3.916 1.00 0.00 O ATOM 134 CG2 THR A 9 3.453 3.819 -3.749 1.00 0.00 C ATOM 0 H THR A 9 5.080 6.244 -1.157 1.00 0.00 H new ATOM 0 HA THR A 9 5.701 3.619 -2.243 1.00 0.00 H new ATOM 0 HB THR A 9 5.295 4.477 -4.567 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.585 6.118 -4.723 1.00 0.00 H new ATOM 0 HG21 THR A 9 2.885 3.949 -4.670 1.00 0.00 H new ATOM 0 HG22 THR A 9 3.808 2.791 -3.684 1.00 0.00 H new ATOM 0 HG23 THR A 9 2.813 4.036 -2.894 1.00 0.00 H new ATOM 142 N GLY A 10 7.331 6.186 -1.808 1.00 0.00 N ATOM 143 CA GLY A 10 8.584 6.917 -1.975 1.00 0.00 C ATOM 144 C GLY A 10 9.822 6.167 -1.479 1.00 0.00 C ATOM 145 O GLY A 10 10.603 5.683 -2.303 1.00 0.00 O ATOM 0 H GLY A 10 6.855 6.360 -0.923 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.715 7.153 -3.031 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.511 7.866 -1.443 1.00 0.00 H new ATOM 149 N PRO A 11 10.054 6.071 -0.130 1.00 0.00 N ATOM 150 CA PRO A 11 11.244 5.389 0.444 1.00 0.00 C ATOM 151 C PRO A 11 11.421 3.932 -0.003 1.00 0.00 C ATOM 152 O PRO A 11 12.551 3.486 -0.223 1.00 0.00 O ATOM 153 CB PRO A 11 10.998 5.453 1.956 1.00 0.00 C ATOM 154 CG PRO A 11 10.108 6.629 2.140 1.00 0.00 C ATOM 155 CD PRO A 11 9.202 6.640 0.942 1.00 0.00 C ATOM 0 HA PRO A 11 12.160 5.876 0.109 1.00 0.00 H new ATOM 0 HB2 PRO A 11 10.529 4.539 2.321 1.00 0.00 H new ATOM 0 HB3 PRO A 11 11.932 5.573 2.505 1.00 0.00 H new ATOM 0 HG2 PRO A 11 9.535 6.547 3.064 1.00 0.00 H new ATOM 0 HG3 PRO A 11 10.685 7.551 2.204 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.308 6.039 1.108 1.00 0.00 H new ATOM 0 HD3 PRO A 11 8.868 7.649 0.699 1.00 0.00 H new ATOM 163 N CYS A 12 10.307 3.203 -0.132 1.00 0.00 N ATOM 164 CA CYS A 12 10.349 1.802 -0.550 1.00 0.00 C ATOM 165 C CYS A 12 9.431 1.548 -1.742 1.00 0.00 C ATOM 166 O CYS A 12 8.202 1.642 -1.630 1.00 0.00 O ATOM 167 CB CYS A 12 9.976 0.883 0.616 1.00 0.00 C ATOM 168 SG CYS A 12 11.217 0.833 1.950 1.00 0.00 S ATOM 0 H CYS A 12 9.369 3.561 0.047 1.00 0.00 H new ATOM 0 HA CYS A 12 11.370 1.579 -0.861 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.023 1.211 1.033 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.827 -0.127 0.235 1.00 0.00 H new ATOM 173 N ARG A 13 10.046 1.217 -2.887 1.00 0.00 N ATOM 174 CA ARG A 13 9.321 0.929 -4.119 1.00 0.00 C ATOM 175 C ARG A 13 10.119 -0.054 -4.978 1.00 0.00 C ATOM 176 O ARG A 13 11.273 0.212 -5.333 1.00 0.00 O ATOM 177 CB ARG A 13 9.027 2.223 -4.909 1.00 0.00 C ATOM 178 CG ARG A 13 7.819 2.139 -5.844 1.00 0.00 C ATOM 179 CD ARG A 13 6.493 2.136 -5.073 1.00 0.00 C ATOM 180 NE ARG A 13 5.310 2.096 -5.954 1.00 0.00 N ATOM 181 CZ ARG A 13 4.922 3.096 -6.773 1.00 0.00 C ATOM 182 NH1 ARG A 13 5.610 4.235 -6.840 1.00 0.00 N ATOM 183 NH2 ARG A 13 3.841 2.950 -7.524 1.00 0.00 N ATOM 0 H ARG A 13 11.059 1.143 -2.978 1.00 0.00 H new ATOM 0 HA ARG A 13 8.365 0.476 -3.856 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.866 3.036 -4.201 1.00 0.00 H new ATOM 0 HB3 ARG A 13 9.908 2.482 -5.497 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.835 2.983 -6.534 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.890 1.234 -6.447 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.470 1.275 -4.405 1.00 0.00 H new ATOM 0 HD3 ARG A 13 6.442 3.027 -4.447 1.00 0.00 H new ATOM 0 HE ARG A 13 4.743 1.248 -5.943 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.444 4.361 -6.267 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.303 4.981 -7.465 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.304 2.084 -7.482 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.545 3.704 -8.144 1.00 0.00 H new ATOM 197 N ALA A 14 9.489 -1.189 -5.296 1.00 0.00 N ATOM 198 CA ALA A 14 10.106 -2.229 -6.098 1.00 0.00 C ATOM 199 C ALA A 14 9.170 -2.682 -7.211 1.00 0.00 C ATOM 200 O ALA A 14 9.358 -2.307 -8.373 1.00 0.00 O ATOM 201 CB ALA A 14 10.549 -3.400 -5.220 1.00 0.00 C ATOM 0 H ALA A 14 8.537 -1.405 -5.001 1.00 0.00 H new ATOM 0 HA ALA A 14 10.998 -1.817 -6.569 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.009 -4.168 -5.842 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.272 -3.049 -4.483 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.683 -3.819 -4.708 1.00 0.00 H new ATOM 207 N ALA A 15 8.154 -3.482 -6.851 1.00 0.00 N ATOM 208 CA ALA A 15 7.172 -3.983 -7.819 1.00 0.00 C ATOM 209 C ALA A 15 5.908 -4.550 -7.159 1.00 0.00 C ATOM 210 O ALA A 15 5.242 -5.426 -7.728 1.00 0.00 O ATOM 211 CB ALA A 15 7.803 -5.018 -8.758 1.00 0.00 C ATOM 0 H ALA A 15 7.993 -3.795 -5.894 1.00 0.00 H new ATOM 0 HA ALA A 15 6.856 -3.120 -8.405 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.053 -5.373 -9.465 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.628 -4.559 -9.303 1.00 0.00 H new ATOM 0 HB3 ALA A 15 8.177 -5.859 -8.174 1.00 0.00 H new ATOM 217 N ILE A 16 5.551 -4.031 -5.981 1.00 0.00 N ATOM 218 CA ILE A 16 4.347 -4.477 -5.293 1.00 0.00 C ATOM 219 C ILE A 16 3.388 -3.275 -5.199 1.00 0.00 C ATOM 220 O ILE A 16 3.770 -2.218 -4.692 1.00 0.00 O ATOM 221 CB ILE A 16 4.659 -5.079 -3.888 1.00 0.00 C ATOM 222 CG1 ILE A 16 5.984 -5.873 -3.867 1.00 0.00 C ATOM 223 CG2 ILE A 16 3.533 -6.014 -3.454 1.00 0.00 C ATOM 224 CD1 ILE A 16 7.207 -5.047 -3.508 1.00 0.00 C ATOM 0 H ILE A 16 6.077 -3.307 -5.491 1.00 0.00 H new ATOM 0 HA ILE A 16 3.881 -5.285 -5.857 1.00 0.00 H new ATOM 0 HB ILE A 16 4.750 -4.237 -3.202 1.00 0.00 H new ATOM 0 HG12 ILE A 16 5.891 -6.691 -3.153 1.00 0.00 H new ATOM 0 HG13 ILE A 16 6.140 -6.322 -4.848 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.762 -6.428 -2.472 1.00 0.00 H new ATOM 0 HG22 ILE A 16 2.597 -5.458 -3.404 1.00 0.00 H new ATOM 0 HG23 ILE A 16 3.435 -6.825 -4.176 1.00 0.00 H new ATOM 0 HD11 ILE A 16 8.092 -5.684 -3.517 1.00 0.00 H new ATOM 0 HD12 ILE A 16 7.330 -4.244 -4.235 1.00 0.00 H new ATOM 0 HD13 ILE A 16 7.078 -4.619 -2.514 1.00 0.00 H new ATOM 236 N ILE A 17 2.179 -3.422 -5.770 1.00 0.00 N ATOM 237 CA ILE A 17 1.202 -2.318 -5.833 1.00 0.00 C ATOM 238 C ILE A 17 -0.158 -2.632 -5.221 1.00 0.00 C ATOM 239 O ILE A 17 -0.635 -1.832 -4.418 1.00 0.00 O ATOM 240 CB ILE A 17 1.054 -1.860 -7.328 1.00 0.00 C ATOM 241 CG1 ILE A 17 2.090 -0.768 -7.676 1.00 0.00 C ATOM 242 CG2 ILE A 17 -0.370 -1.416 -7.702 1.00 0.00 C ATOM 243 CD1 ILE A 17 1.904 0.553 -6.943 1.00 0.00 C ATOM 0 H ILE A 17 1.855 -4.292 -6.194 1.00 0.00 H new ATOM 0 HA ILE A 17 1.597 -1.512 -5.215 1.00 0.00 H new ATOM 0 HB ILE A 17 1.256 -2.743 -7.934 1.00 0.00 H new ATOM 0 HG12 ILE A 17 3.087 -1.151 -7.456 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.050 -0.580 -8.749 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.394 -1.114 -8.749 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.062 -2.244 -7.547 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.665 -0.575 -7.075 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.679 1.254 -7.254 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.924 0.966 -7.181 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.976 0.386 -5.868 1.00 0.00 H new ATOM 255 N ARG A 18 -0.806 -3.745 -5.609 1.00 0.00 N ATOM 256 CA ARG A 18 -2.156 -4.107 -5.095 1.00 0.00 C ATOM 257 C ARG A 18 -3.050 -2.856 -4.864 1.00 0.00 C ATOM 258 O ARG A 18 -2.768 -1.783 -5.420 1.00 0.00 O ATOM 259 CB ARG A 18 -2.053 -4.980 -3.826 1.00 0.00 C ATOM 260 CG ARG A 18 -2.570 -6.409 -4.001 1.00 0.00 C ATOM 261 CD ARG A 18 -1.605 -7.300 -4.784 1.00 0.00 C ATOM 262 NE ARG A 18 -0.384 -7.607 -4.026 1.00 0.00 N ATOM 263 CZ ARG A 18 0.612 -8.385 -4.469 1.00 0.00 C ATOM 264 NH1 ARG A 18 0.565 -8.946 -5.676 1.00 0.00 N ATOM 265 NH2 ARG A 18 1.666 -8.603 -3.695 1.00 0.00 N ATOM 0 H ARG A 18 -0.424 -4.415 -6.277 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.647 -4.701 -5.866 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.011 -5.019 -3.510 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.612 -4.500 -3.023 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.747 -6.849 -3.019 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.530 -6.382 -4.516 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.108 -8.230 -5.049 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -1.335 -6.806 -5.717 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.288 -7.198 -3.096 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.240 -8.786 -6.282 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.334 -9.535 -5.995 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.715 -8.179 -2.768 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.428 -9.195 -4.026 1.00 0.00 H new ATOM 279 N TYR A 19 -4.133 -2.995 -4.088 1.00 0.00 N ATOM 280 CA TYR A 19 -5.063 -1.885 -3.869 1.00 0.00 C ATOM 281 C TYR A 19 -4.876 -1.105 -2.565 1.00 0.00 C ATOM 282 O TYR A 19 -4.582 -1.676 -1.501 1.00 0.00 O ATOM 283 CB TYR A 19 -6.518 -2.398 -3.953 1.00 0.00 C ATOM 284 CG TYR A 19 -6.876 -3.052 -5.278 1.00 0.00 C ATOM 285 CD1 TYR A 19 -7.154 -2.291 -6.408 1.00 0.00 C ATOM 286 CD2 TYR A 19 -6.938 -4.435 -5.392 1.00 0.00 C ATOM 287 CE1 TYR A 19 -7.479 -2.888 -7.611 1.00 0.00 C ATOM 288 CE2 TYR A 19 -7.262 -5.040 -6.591 1.00 0.00 C ATOM 289 CZ TYR A 19 -7.532 -4.262 -7.696 1.00 0.00 C ATOM 290 OH TYR A 19 -7.855 -4.862 -8.893 1.00 0.00 O ATOM 0 H TYR A 19 -4.383 -3.858 -3.606 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.837 -1.173 -4.663 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.684 -3.116 -3.150 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.196 -1.562 -3.779 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -7.115 -1.214 -6.344 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.729 -5.048 -4.528 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -7.690 -2.281 -8.479 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -7.303 -6.117 -6.662 1.00 0.00 H new ATOM 0 HH TYR A 19 -7.847 -5.836 -8.783 1.00 0.00 H new ATOM 300 N PHE A 20 -5.129 0.221 -2.695 1.00 0.00 N ATOM 301 CA PHE A 20 -5.103 1.183 -1.592 1.00 0.00 C ATOM 302 C PHE A 20 -6.525 1.753 -1.466 1.00 0.00 C ATOM 303 O PHE A 20 -7.372 1.440 -2.298 1.00 0.00 O ATOM 304 CB PHE A 20 -3.999 2.263 -1.824 1.00 0.00 C ATOM 305 CG PHE A 20 -4.338 3.593 -2.459 1.00 0.00 C ATOM 306 CD1 PHE A 20 -5.163 4.505 -1.832 1.00 0.00 C ATOM 307 CD2 PHE A 20 -3.773 3.934 -3.665 1.00 0.00 C ATOM 308 CE1 PHE A 20 -5.433 5.730 -2.407 1.00 0.00 C ATOM 309 CE2 PHE A 20 -4.034 5.157 -4.252 1.00 0.00 C ATOM 310 CZ PHE A 20 -4.870 6.056 -3.622 1.00 0.00 C ATOM 0 H PHE A 20 -5.360 0.649 -3.592 1.00 0.00 H new ATOM 0 HA PHE A 20 -4.831 0.716 -0.646 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -3.551 2.476 -0.854 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -3.225 1.803 -2.438 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.603 4.256 -0.878 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.115 3.235 -4.161 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -6.084 6.431 -1.906 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -3.585 5.409 -5.201 1.00 0.00 H new ATOM 0 HZ PHE A 20 -5.082 7.011 -4.079 1.00 0.00 H new ATOM 320 N TYR A 21 -6.808 2.557 -0.447 1.00 0.00 N ATOM 321 CA TYR A 21 -8.145 3.115 -0.299 1.00 0.00 C ATOM 322 C TYR A 21 -8.137 4.595 -0.708 1.00 0.00 C ATOM 323 O TYR A 21 -7.545 5.431 -0.022 1.00 0.00 O ATOM 324 CB TYR A 21 -8.630 2.944 1.146 1.00 0.00 C ATOM 325 CG TYR A 21 -10.137 2.861 1.293 1.00 0.00 C ATOM 326 CD1 TYR A 21 -10.814 1.679 1.009 1.00 0.00 C ATOM 327 CD2 TYR A 21 -10.881 3.957 1.709 1.00 0.00 C ATOM 328 CE1 TYR A 21 -12.188 1.594 1.135 1.00 0.00 C ATOM 329 CE2 TYR A 21 -12.255 3.879 1.837 1.00 0.00 C ATOM 330 CZ TYR A 21 -12.904 2.697 1.549 1.00 0.00 C ATOM 331 OH TYR A 21 -14.271 2.616 1.676 1.00 0.00 O ATOM 0 H TYR A 21 -6.143 2.832 0.276 1.00 0.00 H new ATOM 0 HA TYR A 21 -8.836 2.581 -0.952 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -8.186 2.039 1.561 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -8.264 3.781 1.741 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -10.256 0.813 0.684 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -10.378 4.885 1.936 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -12.698 0.669 0.910 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -12.819 4.741 2.162 1.00 0.00 H new ATOM 0 HH TYR A 21 -14.623 3.479 1.978 1.00 0.00 H new ATOM 341 N ASN A 22 -8.784 4.907 -1.838 1.00 0.00 N ATOM 342 CA ASN A 22 -8.856 6.281 -2.337 1.00 0.00 C ATOM 343 C ASN A 22 -10.282 6.798 -2.111 1.00 0.00 C ATOM 344 O ASN A 22 -11.036 7.034 -3.063 1.00 0.00 O ATOM 345 CB ASN A 22 -8.437 6.342 -3.813 1.00 0.00 C ATOM 346 CG ASN A 22 -8.288 7.761 -4.341 1.00 0.00 C ATOM 347 OD1 ASN A 22 -9.041 8.086 -5.383 1.00 0.00 O flip ATOM 348 ND2 ASN A 22 -7.502 8.551 -3.818 1.00 0.00 N flip ATOM 0 H ASN A 22 -9.265 4.224 -2.423 1.00 0.00 H new ATOM 0 HA ASN A 22 -8.161 6.924 -1.796 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.491 5.815 -3.936 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -9.177 5.814 -4.415 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -6.942 8.258 -3.017 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -7.411 9.498 -4.185 1.00 0.00 H new ATOM 355 N ALA A 23 -10.653 6.899 -0.818 1.00 0.00 N ATOM 356 CA ALA A 23 -12.003 7.303 -0.348 1.00 0.00 C ATOM 357 C ALA A 23 -12.521 8.662 -0.874 1.00 0.00 C ATOM 358 O ALA A 23 -13.346 9.320 -0.227 1.00 0.00 O ATOM 359 CB ALA A 23 -12.014 7.287 1.174 1.00 0.00 C ATOM 0 H ALA A 23 -10.011 6.698 -0.051 1.00 0.00 H new ATOM 0 HA ALA A 23 -12.696 6.574 -0.768 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -13.000 7.582 1.534 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -11.784 6.283 1.529 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -11.267 7.985 1.551 1.00 0.00 H new ATOM 365 N LYS A 24 -12.054 9.044 -2.048 1.00 0.00 N ATOM 366 CA LYS A 24 -12.442 10.284 -2.699 1.00 0.00 C ATOM 367 C LYS A 24 -13.070 10.035 -4.078 1.00 0.00 C ATOM 368 O LYS A 24 -14.073 10.660 -4.429 1.00 0.00 O ATOM 369 CB LYS A 24 -11.211 11.175 -2.852 1.00 0.00 C ATOM 370 CG LYS A 24 -11.098 12.322 -1.844 1.00 0.00 C ATOM 371 CD LYS A 24 -10.619 11.859 -0.470 1.00 0.00 C ATOM 372 CE LYS A 24 -11.775 11.712 0.506 1.00 0.00 C ATOM 373 NZ LYS A 24 -11.317 11.256 1.847 1.00 0.00 N ATOM 0 H LYS A 24 -11.384 8.494 -2.585 1.00 0.00 H new ATOM 0 HA LYS A 24 -13.192 10.772 -2.077 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -10.320 10.552 -2.768 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -11.212 11.597 -3.857 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.408 13.072 -2.230 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -12.069 12.806 -1.741 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -10.101 10.905 -0.567 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.898 12.575 -0.075 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -12.290 12.667 0.604 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -12.497 11.000 0.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.857 11.752 2.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.469 10.231 1.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.305 11.466 1.958 1.00 0.00 H new ATOM 387 N ALA A 25 -12.447 9.137 -4.857 1.00 0.00 N ATOM 388 CA ALA A 25 -12.902 8.809 -6.212 1.00 0.00 C ATOM 389 C ALA A 25 -13.813 7.587 -6.238 1.00 0.00 C ATOM 390 O ALA A 25 -15.020 7.700 -6.470 1.00 0.00 O ATOM 391 CB ALA A 25 -11.691 8.591 -7.111 1.00 0.00 C ATOM 0 H ALA A 25 -11.617 8.621 -4.564 1.00 0.00 H new ATOM 0 HA ALA A 25 -13.492 9.648 -6.581 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -12.026 8.347 -8.119 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -11.090 9.500 -7.138 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -11.090 7.770 -6.719 1.00 0.00 H new ATOM 397 N GLY A 26 -13.210 6.435 -5.992 1.00 0.00 N ATOM 398 CA GLY A 26 -13.922 5.170 -5.970 1.00 0.00 C ATOM 399 C GLY A 26 -13.677 4.441 -4.674 1.00 0.00 C ATOM 400 O GLY A 26 -14.202 3.348 -4.442 1.00 0.00 O ATOM 0 H GLY A 26 -12.211 6.352 -5.802 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -14.990 5.346 -6.097 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -13.599 4.551 -6.807 1.00 0.00 H new ATOM 404 N LEU A 27 -12.869 5.093 -3.821 1.00 0.00 N ATOM 405 CA LEU A 27 -12.484 4.616 -2.484 1.00 0.00 C ATOM 406 C LEU A 27 -11.459 3.480 -2.505 1.00 0.00 C ATOM 407 O LEU A 27 -10.843 3.198 -1.483 1.00 0.00 O ATOM 408 CB LEU A 27 -13.706 4.299 -1.613 1.00 0.00 C ATOM 409 CG LEU A 27 -14.561 5.532 -1.280 1.00 0.00 C ATOM 410 CD1 LEU A 27 -15.714 5.678 -2.264 1.00 0.00 C ATOM 411 CD2 LEU A 27 -15.078 5.457 0.148 1.00 0.00 C ATOM 0 H LEU A 27 -12.453 5.995 -4.051 1.00 0.00 H new ATOM 0 HA LEU A 27 -11.965 5.450 -2.011 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -14.327 3.565 -2.126 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -13.370 3.839 -0.684 1.00 0.00 H new ATOM 0 HG LEU A 27 -13.929 6.415 -1.369 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -16.303 6.558 -2.006 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -15.319 5.789 -3.274 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.346 4.791 -2.218 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -15.681 6.339 0.364 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -15.689 4.562 0.267 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.235 5.416 0.838 1.00 0.00 H new ATOM 423 N CYS A 28 -11.243 2.866 -3.669 1.00 0.00 N ATOM 424 CA CYS A 28 -10.264 1.809 -3.817 1.00 0.00 C ATOM 425 C CYS A 28 -9.356 2.105 -5.004 1.00 0.00 C ATOM 426 O CYS A 28 -9.824 2.351 -6.121 1.00 0.00 O ATOM 427 CB CYS A 28 -10.964 0.478 -3.976 1.00 0.00 C ATOM 428 SG CYS A 28 -11.792 -0.124 -2.463 1.00 0.00 S ATOM 0 H CYS A 28 -11.744 3.092 -4.528 1.00 0.00 H new ATOM 0 HA CYS A 28 -9.643 1.759 -2.923 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -11.704 0.563 -4.771 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -10.235 -0.266 -4.297 1.00 0.00 H new ATOM 433 N GLN A 29 -8.054 2.128 -4.719 1.00 0.00 N ATOM 434 CA GLN A 29 -7.021 2.447 -5.696 1.00 0.00 C ATOM 435 C GLN A 29 -5.856 1.430 -5.652 1.00 0.00 C ATOM 436 O GLN A 29 -6.099 0.248 -5.443 1.00 0.00 O ATOM 437 CB GLN A 29 -6.582 3.893 -5.435 1.00 0.00 C ATOM 438 CG GLN A 29 -6.739 4.829 -6.625 1.00 0.00 C ATOM 439 CD GLN A 29 -5.743 4.564 -7.745 1.00 0.00 C ATOM 440 OE1 GLN A 29 -5.722 3.482 -8.331 1.00 0.00 O ATOM 441 NE2 GLN A 29 -4.913 5.557 -8.045 1.00 0.00 N ATOM 0 H GLN A 29 -7.686 1.923 -3.790 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.407 2.369 -6.712 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.160 4.289 -4.600 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -5.536 3.891 -5.127 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -7.751 4.734 -7.020 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.625 5.858 -6.285 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.965 6.438 -7.533 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.223 5.439 -8.787 1.00 0.00 H new ATOM 450 N THR A 30 -4.610 1.889 -5.890 1.00 0.00 N ATOM 451 CA THR A 30 -3.407 1.001 -5.919 1.00 0.00 C ATOM 452 C THR A 30 -2.134 1.723 -5.456 1.00 0.00 C ATOM 453 O THR A 30 -2.020 2.935 -5.657 1.00 0.00 O ATOM 454 CB THR A 30 -3.163 0.473 -7.341 1.00 0.00 C ATOM 455 OG1 THR A 30 -3.170 1.533 -8.282 1.00 0.00 O ATOM 456 CG2 THR A 30 -4.172 -0.561 -7.802 1.00 0.00 C ATOM 0 H THR A 30 -4.400 2.871 -6.067 1.00 0.00 H new ATOM 0 HA THR A 30 -3.616 0.182 -5.231 1.00 0.00 H new ATOM 0 HB THR A 30 -2.187 -0.009 -7.291 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.011 1.174 -9.180 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.928 -0.881 -8.815 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.143 -1.421 -7.133 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.171 -0.125 -7.790 1.00 0.00 H new ATOM 464 N PHE A 31 -1.153 0.980 -4.847 1.00 0.00 N ATOM 465 CA PHE A 31 0.122 1.639 -4.376 1.00 0.00 C ATOM 466 C PHE A 31 1.179 0.725 -3.705 1.00 0.00 C ATOM 467 O PHE A 31 2.371 1.035 -3.724 1.00 0.00 O ATOM 468 CB PHE A 31 -0.198 2.718 -3.291 1.00 0.00 C ATOM 469 CG PHE A 31 -0.402 2.138 -1.893 1.00 0.00 C ATOM 470 CD1 PHE A 31 -1.372 1.175 -1.659 1.00 0.00 C ATOM 471 CD2 PHE A 31 0.404 2.529 -0.837 1.00 0.00 C ATOM 472 CE1 PHE A 31 -1.541 0.617 -0.412 1.00 0.00 C ATOM 473 CE2 PHE A 31 0.235 1.982 0.422 1.00 0.00 C ATOM 474 CZ PHE A 31 -0.738 1.023 0.635 1.00 0.00 C ATOM 0 H PHE A 31 -1.209 -0.024 -4.675 1.00 0.00 H new ATOM 0 HA PHE A 31 0.541 2.022 -5.307 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.616 3.442 -3.260 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -1.096 3.261 -3.585 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -2.008 0.856 -2.472 1.00 0.00 H new ATOM 0 HD2 PHE A 31 1.173 3.270 -0.998 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -2.299 -0.136 -0.253 1.00 0.00 H new ATOM 0 HE2 PHE A 31 0.863 2.304 1.239 1.00 0.00 H new ATOM 0 HZ PHE A 31 -0.869 0.593 1.617 1.00 0.00 H new ATOM 484 N VAL A 32 0.680 -0.272 -2.984 1.00 0.00 N ATOM 485 CA VAL A 32 1.450 -1.161 -2.086 1.00 0.00 C ATOM 486 C VAL A 32 2.833 -0.631 -1.660 1.00 0.00 C ATOM 487 O VAL A 32 2.898 0.266 -0.812 1.00 0.00 O ATOM 488 CB VAL A 32 1.442 -2.677 -2.465 1.00 0.00 C ATOM 489 CG1 VAL A 32 2.532 -3.468 -1.748 1.00 0.00 C ATOM 490 CG2 VAL A 32 0.104 -3.270 -2.068 1.00 0.00 C ATOM 0 H VAL A 32 -0.313 -0.503 -3.001 1.00 0.00 H new ATOM 0 HA VAL A 32 0.857 -1.120 -1.172 1.00 0.00 H new ATOM 0 HB VAL A 32 1.621 -2.744 -3.538 1.00 0.00 H new ATOM 0 HG11 VAL A 32 2.480 -4.514 -2.049 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.509 -3.063 -2.012 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.387 -3.393 -0.670 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.084 -4.329 -2.327 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.040 -3.156 -0.994 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.695 -2.752 -2.598 1.00 0.00 H new ATOM 500 N TYR A 33 3.914 -1.259 -2.142 1.00 0.00 N ATOM 501 CA TYR A 33 5.266 -0.936 -1.692 1.00 0.00 C ATOM 502 C TYR A 33 6.391 -1.623 -2.494 1.00 0.00 C ATOM 503 O TYR A 33 6.151 -2.268 -3.533 1.00 0.00 O ATOM 504 CB TYR A 33 5.246 -1.305 -0.179 1.00 0.00 C ATOM 505 CG TYR A 33 5.951 -2.556 0.293 1.00 0.00 C ATOM 506 CD1 TYR A 33 5.721 -3.754 -0.344 1.00 0.00 C ATOM 507 CD2 TYR A 33 6.739 -2.555 1.418 1.00 0.00 C ATOM 508 CE1 TYR A 33 6.279 -4.931 0.105 1.00 0.00 C ATOM 509 CE2 TYR A 33 7.289 -3.721 1.890 1.00 0.00 C ATOM 510 CZ TYR A 33 7.066 -4.909 1.229 1.00 0.00 C ATOM 511 OH TYR A 33 7.618 -6.077 1.706 1.00 0.00 O ATOM 0 H TYR A 33 3.873 -1.996 -2.846 1.00 0.00 H new ATOM 0 HA TYR A 33 5.509 0.113 -1.859 1.00 0.00 H new ATOM 0 HB2 TYR A 33 5.673 -0.464 0.368 1.00 0.00 H new ATOM 0 HB3 TYR A 33 4.202 -1.385 0.124 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.087 -3.772 -1.218 1.00 0.00 H new ATOM 0 HD2 TYR A 33 6.928 -1.627 1.937 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.100 -5.858 -0.420 1.00 0.00 H new ATOM 0 HE2 TYR A 33 7.898 -3.707 2.782 1.00 0.00 H new ATOM 0 HH TYR A 33 8.148 -5.885 2.508 1.00 0.00 H new ATOM 521 N GLY A 34 7.620 -1.459 -1.968 1.00 0.00 N ATOM 522 CA GLY A 34 8.803 -2.030 -2.559 1.00 0.00 C ATOM 523 C GLY A 34 9.609 -2.871 -1.580 1.00 0.00 C ATOM 524 O GLY A 34 9.860 -4.051 -1.846 1.00 0.00 O ATOM 0 H GLY A 34 7.800 -0.923 -1.119 1.00 0.00 H new ATOM 0 HA2 GLY A 34 8.516 -2.648 -3.410 1.00 0.00 H new ATOM 0 HA3 GLY A 34 9.433 -1.229 -2.945 1.00 0.00 H new ATOM 528 N GLY A 35 10.021 -2.266 -0.450 1.00 0.00 N ATOM 529 CA GLY A 35 10.806 -2.997 0.543 1.00 0.00 C ATOM 530 C GLY A 35 10.853 -2.334 1.918 1.00 0.00 C ATOM 531 O GLY A 35 11.934 -2.011 2.419 1.00 0.00 O ATOM 0 H GLY A 35 9.825 -1.294 -0.211 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.392 -4.000 0.650 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.825 -3.110 0.172 1.00 0.00 H new ATOM 535 N CYS A 36 9.676 -2.158 2.527 1.00 0.00 N ATOM 536 CA CYS A 36 9.530 -1.562 3.865 1.00 0.00 C ATOM 537 C CYS A 36 8.650 -2.487 4.742 1.00 0.00 C ATOM 538 O CYS A 36 8.630 -3.700 4.508 1.00 0.00 O ATOM 539 CB CYS A 36 8.929 -0.148 3.736 1.00 0.00 C ATOM 540 SG CYS A 36 10.156 1.202 3.642 1.00 0.00 S ATOM 0 H CYS A 36 8.788 -2.427 2.104 1.00 0.00 H new ATOM 0 HA CYS A 36 10.502 -1.466 4.348 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.304 -0.114 2.844 1.00 0.00 H new ATOM 0 HB3 CYS A 36 8.276 0.033 4.590 1.00 0.00 H new ATOM 545 N ARG A 37 7.909 -1.933 5.733 1.00 0.00 N ATOM 546 CA ARG A 37 7.025 -2.739 6.594 1.00 0.00 C ATOM 547 C ARG A 37 5.681 -2.991 5.900 1.00 0.00 C ATOM 548 O ARG A 37 4.643 -3.201 6.539 1.00 0.00 O ATOM 549 CB ARG A 37 6.838 -2.064 7.973 1.00 0.00 C ATOM 550 CG ARG A 37 5.946 -0.819 7.968 1.00 0.00 C ATOM 551 CD ARG A 37 4.609 -1.066 8.672 1.00 0.00 C ATOM 552 NE ARG A 37 4.753 -1.459 10.087 1.00 0.00 N ATOM 553 CZ ARG A 37 5.114 -0.638 11.090 1.00 0.00 C ATOM 554 NH1 ARG A 37 5.373 0.650 10.866 1.00 0.00 N ATOM 555 NH2 ARG A 37 5.214 -1.114 12.323 1.00 0.00 N ATOM 0 H ARG A 37 7.909 -0.937 5.951 1.00 0.00 H new ATOM 0 HA ARG A 37 7.495 -3.707 6.766 1.00 0.00 H new ATOM 0 HB2 ARG A 37 6.414 -2.793 8.663 1.00 0.00 H new ATOM 0 HB3 ARG A 37 7.818 -1.789 8.362 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.468 0.002 8.459 1.00 0.00 H new ATOM 0 HG3 ARG A 37 5.762 -0.510 6.939 1.00 0.00 H new ATOM 0 HD2 ARG A 37 4.004 -0.161 8.614 1.00 0.00 H new ATOM 0 HD3 ARG A 37 4.066 -1.847 8.140 1.00 0.00 H new ATOM 0 HE ARG A 37 4.563 -2.433 10.324 1.00 0.00 H new ATOM 0 HH11 ARG A 37 5.299 1.028 9.922 1.00 0.00 H new ATOM 0 HH12 ARG A 37 5.645 1.257 11.639 1.00 0.00 H new ATOM 0 HH21 ARG A 37 5.018 -2.098 12.507 1.00 0.00 H new ATOM 0 HH22 ARG A 37 5.487 -0.496 13.087 1.00 0.00 H new ATOM 569 N ALA A 38 5.732 -2.938 4.563 1.00 0.00 N ATOM 570 CA ALA A 38 4.568 -3.111 3.683 1.00 0.00 C ATOM 571 C ALA A 38 3.521 -2.003 3.936 1.00 0.00 C ATOM 572 O ALA A 38 2.370 -2.098 3.490 1.00 0.00 O ATOM 573 CB ALA A 38 3.951 -4.506 3.841 1.00 0.00 C ATOM 0 H ALA A 38 6.599 -2.771 4.053 1.00 0.00 H new ATOM 0 HA ALA A 38 4.911 -3.022 2.652 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.092 -4.601 3.176 1.00 0.00 H new ATOM 0 HB2 ALA A 38 4.693 -5.263 3.586 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.629 -4.647 4.873 1.00 0.00 H new ATOM 579 N LYS A 39 3.956 -0.951 4.684 1.00 0.00 N ATOM 580 CA LYS A 39 3.143 0.212 5.081 1.00 0.00 C ATOM 581 C LYS A 39 1.752 -0.205 5.582 1.00 0.00 C ATOM 582 O LYS A 39 0.776 0.529 5.427 1.00 0.00 O ATOM 583 CB LYS A 39 3.067 1.217 3.919 1.00 0.00 C ATOM 584 CG LYS A 39 2.516 2.604 4.278 1.00 0.00 C ATOM 585 CD LYS A 39 3.487 3.410 5.142 1.00 0.00 C ATOM 586 CE LYS A 39 2.939 4.790 5.483 1.00 0.00 C ATOM 587 NZ LYS A 39 1.757 4.723 6.392 1.00 0.00 N ATOM 0 H LYS A 39 4.913 -0.897 5.033 1.00 0.00 H new ATOM 0 HA LYS A 39 3.629 0.703 5.924 1.00 0.00 H new ATOM 0 HB2 LYS A 39 4.067 1.339 3.502 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.444 0.790 3.133 1.00 0.00 H new ATOM 0 HG2 LYS A 39 2.304 3.156 3.362 1.00 0.00 H new ATOM 0 HG3 LYS A 39 1.570 2.491 4.808 1.00 0.00 H new ATOM 0 HD2 LYS A 39 3.692 2.864 6.063 1.00 0.00 H new ATOM 0 HD3 LYS A 39 4.436 3.517 4.617 1.00 0.00 H new ATOM 0 HE2 LYS A 39 3.723 5.383 5.954 1.00 0.00 H new ATOM 0 HE3 LYS A 39 2.659 5.304 4.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 1.368 5.678 6.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 1.030 4.110 5.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 2.048 4.334 7.312 1.00 0.00 H new ATOM 601 N SER A 40 1.690 -1.407 6.195 1.00 0.00 N ATOM 602 CA SER A 40 0.437 -1.994 6.745 1.00 0.00 C ATOM 603 C SER A 40 -0.718 -2.050 5.703 1.00 0.00 C ATOM 604 O SER A 40 -1.247 -3.135 5.441 1.00 0.00 O ATOM 605 CB SER A 40 0.005 -1.260 8.026 1.00 0.00 C ATOM 606 OG SER A 40 -1.115 -1.886 8.632 1.00 0.00 O ATOM 0 H SER A 40 2.507 -2.003 6.325 1.00 0.00 H new ATOM 0 HA SER A 40 0.662 -3.030 7.000 1.00 0.00 H new ATOM 0 HB2 SER A 40 0.836 -1.237 8.731 1.00 0.00 H new ATOM 0 HB3 SER A 40 -0.240 -0.225 7.788 1.00 0.00 H new ATOM 0 HG SER A 40 -1.364 -1.397 9.444 1.00 0.00 H new ATOM 612 N ASN A 41 -1.081 -0.892 5.086 1.00 0.00 N ATOM 613 CA ASN A 41 -2.129 -0.821 4.058 1.00 0.00 C ATOM 614 C ASN A 41 -1.670 -1.651 2.860 1.00 0.00 C ATOM 615 O ASN A 41 -0.578 -1.406 2.333 1.00 0.00 O ATOM 616 CB ASN A 41 -2.349 0.642 3.639 1.00 0.00 C ATOM 617 CG ASN A 41 -3.690 0.888 2.964 1.00 0.00 C ATOM 618 OD1 ASN A 41 -4.743 0.630 3.545 1.00 0.00 O ATOM 619 ND2 ASN A 41 -3.655 1.408 1.738 1.00 0.00 N ATOM 0 H ASN A 41 -0.651 0.009 5.294 1.00 0.00 H new ATOM 0 HA ASN A 41 -3.071 -1.211 4.444 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.273 1.279 4.520 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -1.550 0.941 2.960 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -4.525 1.608 1.244 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -2.759 1.606 1.294 1.00 0.00 H new ATOM 626 N ASN A 42 -2.462 -2.662 2.469 1.00 0.00 N ATOM 627 CA ASN A 42 -2.088 -3.561 1.380 1.00 0.00 C ATOM 628 C ASN A 42 -3.206 -4.576 1.196 1.00 0.00 C ATOM 629 O ASN A 42 -3.260 -5.590 1.906 1.00 0.00 O ATOM 630 CB ASN A 42 -0.729 -4.247 1.724 1.00 0.00 C ATOM 631 CG ASN A 42 -0.326 -5.401 0.809 1.00 0.00 C ATOM 632 OD1 ASN A 42 0.861 -5.303 0.224 1.00 0.00 O flip ATOM 633 ND2 ASN A 42 -1.060 -6.378 0.649 1.00 0.00 N flip ATOM 0 H ASN A 42 -3.365 -2.873 2.895 1.00 0.00 H new ATOM 0 HA ASN A 42 -1.955 -3.017 0.445 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.057 -3.492 1.696 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.778 -4.618 2.748 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -1.966 -6.417 1.116 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -0.761 -7.148 0.050 1.00 0.00 H new ATOM 640 N PHE A 43 -4.105 -4.301 0.254 1.00 0.00 N ATOM 641 CA PHE A 43 -5.211 -5.198 0.006 1.00 0.00 C ATOM 642 C PHE A 43 -5.342 -5.505 -1.474 1.00 0.00 C ATOM 643 O PHE A 43 -4.847 -4.755 -2.310 1.00 0.00 O ATOM 644 CB PHE A 43 -6.514 -4.680 0.622 1.00 0.00 C ATOM 645 CG PHE A 43 -6.652 -3.193 0.748 1.00 0.00 C ATOM 646 CD1 PHE A 43 -7.108 -2.439 -0.313 1.00 0.00 C ATOM 647 CD2 PHE A 43 -6.339 -2.558 1.936 1.00 0.00 C ATOM 648 CE1 PHE A 43 -7.251 -1.074 -0.192 1.00 0.00 C ATOM 649 CE2 PHE A 43 -6.477 -1.192 2.063 1.00 0.00 C ATOM 650 CZ PHE A 43 -6.935 -0.449 0.997 1.00 0.00 C ATOM 0 H PHE A 43 -4.084 -3.472 -0.340 1.00 0.00 H new ATOM 0 HA PHE A 43 -4.996 -6.142 0.507 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -7.345 -5.050 0.022 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -6.619 -5.117 1.615 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -7.355 -2.923 -1.247 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -5.982 -3.139 2.774 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -7.611 -0.493 -1.028 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -6.227 -0.706 2.995 1.00 0.00 H new ATOM 0 HZ PHE A 43 -7.047 0.621 1.092 1.00 0.00 H new ATOM 660 N LYS A 44 -5.935 -6.658 -1.784 1.00 0.00 N ATOM 661 CA LYS A 44 -6.041 -7.120 -3.166 1.00 0.00 C ATOM 662 C LYS A 44 -7.477 -7.241 -3.717 1.00 0.00 C ATOM 663 O LYS A 44 -7.672 -7.854 -4.774 1.00 0.00 O ATOM 664 CB LYS A 44 -5.308 -8.470 -3.286 1.00 0.00 C ATOM 665 CG LYS A 44 -5.672 -9.516 -2.220 1.00 0.00 C ATOM 666 CD LYS A 44 -4.906 -10.828 -2.403 1.00 0.00 C ATOM 667 CE LYS A 44 -3.488 -10.758 -1.842 1.00 0.00 C ATOM 668 NZ LYS A 44 -2.755 -12.040 -2.027 1.00 0.00 N ATOM 0 H LYS A 44 -6.349 -7.288 -1.097 1.00 0.00 H new ATOM 0 HA LYS A 44 -5.579 -6.349 -3.783 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -5.517 -8.891 -4.270 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -4.235 -8.287 -3.239 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -5.461 -9.111 -1.230 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -6.743 -9.715 -2.261 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -5.449 -11.634 -1.910 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.862 -11.075 -3.464 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -2.942 -9.953 -2.334 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -3.529 -10.513 -0.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -1.797 -11.952 -1.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -3.262 -12.804 -1.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -2.693 -12.261 -3.041 1.00 0.00 H new ATOM 682 N SER A 45 -8.478 -6.652 -3.039 1.00 0.00 N ATOM 683 CA SER A 45 -9.881 -6.718 -3.520 1.00 0.00 C ATOM 684 C SER A 45 -10.781 -5.694 -2.814 1.00 0.00 C ATOM 685 O SER A 45 -10.296 -4.872 -2.036 1.00 0.00 O ATOM 686 CB SER A 45 -10.473 -8.135 -3.337 1.00 0.00 C ATOM 687 OG SER A 45 -9.830 -9.084 -4.170 1.00 0.00 O ATOM 0 H SER A 45 -8.352 -6.132 -2.171 1.00 0.00 H new ATOM 0 HA SER A 45 -9.853 -6.477 -4.583 1.00 0.00 H new ATOM 0 HB2 SER A 45 -10.373 -8.439 -2.295 1.00 0.00 H new ATOM 0 HB3 SER A 45 -11.539 -8.116 -3.563 1.00 0.00 H new ATOM 0 HG SER A 45 -9.191 -8.626 -4.755 1.00 0.00 H new ATOM 693 N ALA A 46 -12.103 -5.766 -3.097 1.00 0.00 N ATOM 694 CA ALA A 46 -13.102 -4.868 -2.510 1.00 0.00 C ATOM 695 C ALA A 46 -13.382 -5.209 -1.047 1.00 0.00 C ATOM 696 O ALA A 46 -13.441 -4.319 -0.193 1.00 0.00 O ATOM 697 CB ALA A 46 -14.388 -4.899 -3.325 1.00 0.00 C ATOM 0 H ALA A 46 -12.498 -6.452 -3.740 1.00 0.00 H new ATOM 0 HA ALA A 46 -12.693 -3.858 -2.536 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -15.120 -4.227 -2.876 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -14.180 -4.579 -4.346 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -14.787 -5.913 -3.337 1.00 0.00 H new ATOM 703 N GLU A 47 -13.518 -6.512 -0.769 1.00 0.00 N ATOM 704 CA GLU A 47 -13.753 -7.024 0.580 1.00 0.00 C ATOM 705 C GLU A 47 -12.541 -6.726 1.473 1.00 0.00 C ATOM 706 O GLU A 47 -12.667 -6.417 2.664 1.00 0.00 O ATOM 707 CB GLU A 47 -14.057 -8.531 0.519 1.00 0.00 C ATOM 708 CG GLU A 47 -12.993 -9.388 -0.172 1.00 0.00 C ATOM 709 CD GLU A 47 -13.350 -10.863 -0.200 1.00 0.00 C ATOM 710 OE1 GLU A 47 -13.468 -11.471 0.886 1.00 0.00 O ATOM 711 OE2 GLU A 47 -13.510 -11.412 -1.311 1.00 0.00 O ATOM 0 H GLU A 47 -13.467 -7.242 -1.480 1.00 0.00 H new ATOM 0 HA GLU A 47 -14.618 -6.524 1.017 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -14.191 -8.899 1.536 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -15.006 -8.672 0.001 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -12.855 -9.033 -1.193 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -12.040 -9.260 0.342 1.00 0.00 H new ATOM 718 N ASP A 48 -11.378 -6.775 0.824 1.00 0.00 N ATOM 719 CA ASP A 48 -10.086 -6.479 1.416 1.00 0.00 C ATOM 720 C ASP A 48 -9.997 -4.990 1.741 1.00 0.00 C ATOM 721 O ASP A 48 -9.762 -4.576 2.872 1.00 0.00 O ATOM 722 CB ASP A 48 -9.025 -6.828 0.401 1.00 0.00 C ATOM 723 CG ASP A 48 -8.799 -8.324 0.244 1.00 0.00 C ATOM 724 OD1 ASP A 48 -8.500 -8.992 1.255 1.00 0.00 O ATOM 725 OD2 ASP A 48 -8.913 -8.826 -0.893 1.00 0.00 O ATOM 0 H ASP A 48 -11.314 -7.031 -0.161 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.950 -7.051 2.334 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.306 -6.408 -0.565 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -8.087 -6.356 0.692 1.00 0.00 H new ATOM 730 N CYS A 49 -10.241 -4.209 0.697 1.00 0.00 N ATOM 731 CA CYS A 49 -10.273 -2.746 0.728 1.00 0.00 C ATOM 732 C CYS A 49 -11.217 -2.248 1.834 1.00 0.00 C ATOM 733 O CYS A 49 -10.961 -1.235 2.503 1.00 0.00 O ATOM 734 CB CYS A 49 -10.787 -2.324 -0.639 1.00 0.00 C ATOM 735 SG CYS A 49 -10.278 -0.670 -1.217 1.00 0.00 S ATOM 0 H CYS A 49 -10.430 -4.588 -0.231 1.00 0.00 H new ATOM 0 HA CYS A 49 -9.290 -2.326 0.940 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -10.455 -3.060 -1.372 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -11.876 -2.360 -0.621 1.00 0.00 H new ATOM 740 N MET A 50 -12.302 -3.016 2.014 1.00 0.00 N ATOM 741 CA MET A 50 -13.331 -2.752 3.013 1.00 0.00 C ATOM 742 C MET A 50 -12.877 -3.115 4.432 1.00 0.00 C ATOM 743 O MET A 50 -13.158 -2.384 5.381 1.00 0.00 O ATOM 744 CB MET A 50 -14.585 -3.527 2.655 1.00 0.00 C ATOM 745 CG MET A 50 -15.469 -2.832 1.628 1.00 0.00 C ATOM 746 SD MET A 50 -16.959 -3.773 1.214 1.00 0.00 S ATOM 747 CE MET A 50 -17.949 -3.567 2.697 1.00 0.00 C ATOM 0 H MET A 50 -12.486 -3.850 1.457 1.00 0.00 H new ATOM 0 HA MET A 50 -13.533 -1.681 3.008 1.00 0.00 H new ATOM 0 HB2 MET A 50 -14.298 -4.505 2.270 1.00 0.00 H new ATOM 0 HB3 MET A 50 -15.165 -3.699 3.562 1.00 0.00 H new ATOM 0 HG2 MET A 50 -15.760 -1.854 2.011 1.00 0.00 H new ATOM 0 HG3 MET A 50 -14.892 -2.659 0.719 1.00 0.00 H new ATOM 0 HE1 MET A 50 -18.947 -3.972 2.528 1.00 0.00 H new ATOM 0 HE2 MET A 50 -17.478 -4.096 3.525 1.00 0.00 H new ATOM 0 HE3 MET A 50 -18.025 -2.507 2.940 1.00 0.00 H new ATOM 757 N ARG A 51 -12.177 -4.252 4.570 1.00 0.00 N ATOM 758 CA ARG A 51 -11.683 -4.719 5.877 1.00 0.00 C ATOM 759 C ARG A 51 -10.729 -3.698 6.527 1.00 0.00 C ATOM 760 O ARG A 51 -10.704 -3.546 7.752 1.00 0.00 O ATOM 761 CB ARG A 51 -10.984 -6.087 5.721 1.00 0.00 C ATOM 762 CG ARG A 51 -9.589 -6.022 5.106 1.00 0.00 C ATOM 763 CD ARG A 51 -9.102 -7.365 4.610 1.00 0.00 C ATOM 764 NE ARG A 51 -7.759 -7.256 4.028 1.00 0.00 N ATOM 765 CZ ARG A 51 -6.985 -8.298 3.687 1.00 0.00 C ATOM 766 NH1 ARG A 51 -7.395 -9.551 3.873 1.00 0.00 N ATOM 767 NH2 ARG A 51 -5.790 -8.079 3.156 1.00 0.00 N ATOM 0 H ARG A 51 -11.940 -4.867 3.791 1.00 0.00 H new ATOM 0 HA ARG A 51 -12.543 -4.828 6.538 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -10.913 -6.558 6.702 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -11.609 -6.731 5.103 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -9.595 -5.315 4.277 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -8.888 -5.638 5.847 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -9.088 -8.078 5.435 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -9.795 -7.754 3.864 1.00 0.00 H new ATOM 0 HE ARG A 51 -7.387 -6.319 3.871 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -8.312 -9.732 4.281 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -6.792 -10.330 3.607 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -5.464 -7.124 3.009 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -5.196 -8.866 2.894 1.00 0.00 H new ATOM 781 N THR A 52 -9.930 -3.036 5.677 1.00 0.00 N ATOM 782 CA THR A 52 -8.940 -2.058 6.120 1.00 0.00 C ATOM 783 C THR A 52 -9.553 -0.659 6.345 1.00 0.00 C ATOM 784 O THR A 52 -9.297 -0.044 7.384 1.00 0.00 O ATOM 785 CB THR A 52 -7.770 -1.985 5.128 1.00 0.00 C ATOM 786 OG1 THR A 52 -7.403 -3.281 4.686 1.00 0.00 O ATOM 787 CG2 THR A 52 -6.508 -1.339 5.695 1.00 0.00 C ATOM 0 H THR A 52 -9.956 -3.167 4.666 1.00 0.00 H new ATOM 0 HA THR A 52 -8.564 -2.399 7.085 1.00 0.00 H new ATOM 0 HB THR A 52 -8.143 -1.364 4.314 1.00 0.00 H new ATOM 0 HG1 THR A 52 -7.321 -3.282 3.709 1.00 0.00 H new ATOM 0 HG21 THR A 52 -5.731 -1.327 4.931 1.00 0.00 H new ATOM 0 HG22 THR A 52 -6.729 -0.317 6.004 1.00 0.00 H new ATOM 0 HG23 THR A 52 -6.162 -1.911 6.556 1.00 0.00 H new ATOM 795 N CYS A 53 -10.331 -0.145 5.366 1.00 0.00 N ATOM 796 CA CYS A 53 -10.926 1.202 5.493 1.00 0.00 C ATOM 797 C CYS A 53 -12.426 1.262 5.165 1.00 0.00 C ATOM 798 O CYS A 53 -13.054 2.312 5.341 1.00 0.00 O ATOM 799 CB CYS A 53 -10.173 2.192 4.602 1.00 0.00 C ATOM 800 SG CYS A 53 -8.487 2.566 5.169 1.00 0.00 S ATOM 0 H CYS A 53 -10.557 -0.631 4.498 1.00 0.00 H new ATOM 0 HA CYS A 53 -10.829 1.471 6.545 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -10.124 1.789 3.590 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -10.741 3.121 4.548 1.00 0.00 H new ATOM 805 N GLY A 54 -12.998 0.149 4.690 1.00 0.00 N ATOM 806 CA GLY A 54 -14.422 0.112 4.345 1.00 0.00 C ATOM 807 C GLY A 54 -15.345 0.076 5.558 1.00 0.00 C ATOM 808 O GLY A 54 -16.358 0.782 5.587 1.00 0.00 O ATOM 0 H GLY A 54 -12.502 -0.729 4.537 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -14.664 0.987 3.741 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -14.614 -0.765 3.727 1.00 0.00 H new ATOM 812 N GLY A 55 -14.988 -0.746 6.550 1.00 0.00 N ATOM 813 CA GLY A 55 -15.789 -0.868 7.760 1.00 0.00 C ATOM 814 C GLY A 55 -15.170 -1.812 8.772 1.00 0.00 C ATOM 815 O GLY A 55 -15.458 -3.013 8.762 1.00 0.00 O ATOM 0 H GLY A 55 -14.153 -1.332 6.534 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -15.910 0.116 8.213 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -16.786 -1.224 7.498 1.00 0.00 H new ATOM 819 N ALA A 56 -14.319 -1.263 9.644 1.00 0.00 N ATOM 820 CA ALA A 56 -13.645 -2.048 10.677 1.00 0.00 C ATOM 821 C ALA A 56 -13.962 -1.511 12.068 1.00 0.00 C ATOM 822 O ALA A 56 -13.917 -0.276 12.250 1.00 0.00 O ATOM 823 CB ALA A 56 -12.142 -2.050 10.440 1.00 0.00 C ATOM 824 OXT ALA A 56 -14.255 -2.329 12.966 1.00 0.00 O ATOM 0 H ALA A 56 -14.081 -0.271 9.653 1.00 0.00 H new ATOM 0 HA ALA A 56 -14.013 -3.072 10.619 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -11.652 -2.638 11.216 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -11.928 -2.487 9.464 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -11.768 -1.027 10.469 1.00 0.00 H new TER 830 ALA A 56