USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 493 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 28 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.1) USER MOD Set 1.2: A 35 SER OG : rot 180:sc= 0.00258 USER MOD Set 2.1: A 16 TYR OH : rot 151:sc= 0.0123 USER MOD Set 2.2: A 19 LYS NZ :NH3+ 140:sc= -0.0493 (180deg=-0.618) USER MOD Single : A 15 SER OG : rot -4:sc= 1.03 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 161:sc= 0.267 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -130:sc= -0.959 (180deg=-2.38!) USER MOD Single : A 47 LYS NZ :NH3+ 153:sc= -0.311 (180deg=-1.19) USER MOD Single : A 48 ASN : amide:sc= -4.89! C(o=-4.9!,f=-6.6!) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 MET CE :methyl -126:sc= -1.51 (180deg=-4.07!) USER MOD Single : A 58 ASN : amide:sc= -1.19 X(o=-1.2,f=-0.8) USER MOD Single : A 61 THR OG1 : rot 180:sc= -0.741 USER MOD Single : A 67 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 78 N PRO A 9 -2.787 -10.832 8.746 1.00 0.00 N ATOM 79 CA PRO A 9 -4.009 -10.555 9.506 1.00 0.00 C ATOM 80 C PRO A 9 -5.268 -10.938 8.738 1.00 0.00 C ATOM 81 O PRO A 9 -5.231 -11.235 7.543 1.00 0.00 O ATOM 82 CB PRO A 9 -3.955 -9.042 9.727 1.00 0.00 C ATOM 83 CG PRO A 9 -3.123 -8.523 8.604 1.00 0.00 C ATOM 84 CD PRO A 9 -2.112 -9.597 8.310 1.00 0.00 C ATOM 0 HA PRO A 9 -4.054 -11.132 10.430 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -4.953 -8.605 9.715 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.512 -8.799 10.693 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.736 -8.314 7.728 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.632 -7.590 8.880 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.858 -9.631 7.250 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.182 -9.434 8.855 1.00 0.00 H new ATOM 92 N PRO A 10 -6.415 -10.929 9.435 1.00 0.00 N ATOM 93 CA PRO A 10 -7.708 -11.272 8.837 1.00 0.00 C ATOM 94 C PRO A 10 -8.188 -10.213 7.849 1.00 0.00 C ATOM 95 O PRO A 10 -8.818 -10.534 6.842 1.00 0.00 O ATOM 96 CB PRO A 10 -8.649 -11.345 10.042 1.00 0.00 C ATOM 97 CG PRO A 10 -8.021 -10.463 11.067 1.00 0.00 C ATOM 98 CD PRO A 10 -6.535 -10.584 10.862 1.00 0.00 C ATOM 0 HA PRO A 10 -7.659 -12.197 8.262 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -9.651 -11.001 9.784 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -8.747 -12.368 10.406 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.349 -9.430 10.947 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.303 -10.772 12.074 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -6.020 -9.652 11.095 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -6.103 -11.355 11.500 1.00 0.00 H new ATOM 106 N TRP A 11 -7.887 -8.955 8.144 1.00 0.00 N ATOM 107 CA TRP A 11 -8.288 -7.849 7.281 1.00 0.00 C ATOM 108 C TRP A 11 -7.478 -7.847 5.990 1.00 0.00 C ATOM 109 O TRP A 11 -7.964 -7.421 4.942 1.00 0.00 O ATOM 110 CB TRP A 11 -8.113 -6.517 8.010 1.00 0.00 C ATOM 111 CG TRP A 11 -6.693 -6.232 8.398 1.00 0.00 C ATOM 112 CD1 TRP A 11 -6.134 -6.389 9.634 1.00 0.00 C ATOM 113 CD2 TRP A 11 -5.653 -5.743 7.545 1.00 0.00 C ATOM 114 NE1 TRP A 11 -4.810 -6.025 9.602 1.00 0.00 N ATOM 115 CE2 TRP A 11 -4.490 -5.626 8.331 1.00 0.00 C ATOM 116 CE3 TRP A 11 -5.590 -5.393 6.193 1.00 0.00 C ATOM 117 CZ2 TRP A 11 -3.281 -5.174 7.808 1.00 0.00 C ATOM 118 CZ3 TRP A 11 -4.391 -4.944 5.676 1.00 0.00 C ATOM 119 CH2 TRP A 11 -3.249 -4.837 6.481 1.00 0.00 C ATOM 0 H TRP A 11 -7.366 -8.674 8.975 1.00 0.00 H new ATOM 0 HA TRP A 11 -9.340 -7.980 7.028 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -8.476 -5.712 7.372 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -8.733 -6.518 8.906 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -6.657 -6.747 10.509 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.169 -6.048 10.395 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -6.464 -5.472 5.564 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -2.400 -5.092 8.427 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -4.332 -4.670 4.633 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -2.326 -4.482 6.047 1.00 0.00 H new ATOM 130 N ALA A 12 -6.240 -8.325 6.071 1.00 0.00 N ATOM 131 CA ALA A 12 -5.364 -8.380 4.908 1.00 0.00 C ATOM 132 C ALA A 12 -6.019 -9.146 3.762 1.00 0.00 C ATOM 133 O ALA A 12 -6.804 -10.071 3.972 1.00 0.00 O ATOM 134 CB ALA A 12 -4.033 -9.015 5.278 1.00 0.00 C ATOM 0 H ALA A 12 -5.822 -8.680 6.931 1.00 0.00 H new ATOM 0 HA ALA A 12 -5.185 -7.359 4.571 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.389 -9.049 4.399 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.552 -8.424 6.057 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.202 -10.028 5.643 1.00 0.00 H new ATOM 140 N PRO A 13 -5.689 -8.756 2.522 1.00 0.00 N ATOM 141 CA PRO A 13 -6.235 -9.394 1.321 1.00 0.00 C ATOM 142 C PRO A 13 -5.701 -10.808 1.122 1.00 0.00 C ATOM 143 O PRO A 13 -4.548 -11.096 1.442 1.00 0.00 O ATOM 144 CB PRO A 13 -5.761 -8.478 0.187 1.00 0.00 C ATOM 145 CG PRO A 13 -4.536 -7.820 0.720 1.00 0.00 C ATOM 146 CD PRO A 13 -4.760 -7.661 2.198 1.00 0.00 C ATOM 0 HA PRO A 13 -7.318 -9.505 1.374 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -5.544 -9.047 -0.717 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -6.523 -7.744 -0.074 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.651 -8.425 0.522 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -4.374 -6.853 0.244 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.828 -7.746 2.757 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.188 -6.687 2.437 1.00 0.00 H new ATOM 154 N ARG A 14 -6.545 -11.685 0.591 1.00 0.00 N ATOM 155 CA ARG A 14 -6.157 -13.070 0.350 1.00 0.00 C ATOM 156 C ARG A 14 -4.849 -13.141 -0.432 1.00 0.00 C ATOM 157 O ARG A 14 -4.022 -14.021 -0.199 1.00 0.00 O ATOM 158 CB ARG A 14 -7.261 -13.806 -0.413 1.00 0.00 C ATOM 159 CG ARG A 14 -8.425 -14.235 0.465 1.00 0.00 C ATOM 160 CD ARG A 14 -9.708 -14.374 -0.341 1.00 0.00 C ATOM 161 NE ARG A 14 -10.841 -14.763 0.495 1.00 0.00 N ATOM 162 CZ ARG A 14 -12.060 -14.993 0.021 1.00 0.00 C ATOM 163 NH1 ARG A 14 -12.304 -14.874 -1.277 1.00 0.00 N ATOM 164 NH2 ARG A 14 -13.039 -15.343 0.846 1.00 0.00 N ATOM 0 H ARG A 14 -7.502 -11.462 0.319 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.009 -13.552 1.316 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.635 -13.160 -1.207 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.834 -14.687 -0.893 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -8.190 -15.185 0.944 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.571 -13.504 1.261 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -9.930 -13.428 -0.835 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -9.564 -15.117 -1.125 1.00 0.00 H new ATOM 0 HE ARG A 14 -10.687 -14.864 1.498 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -11.554 -14.605 -1.914 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -13.241 -15.051 -1.638 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -12.855 -15.436 1.845 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -13.975 -15.519 0.481 1.00 0.00 H new ATOM 178 N SER A 15 -4.671 -12.206 -1.361 1.00 0.00 N ATOM 179 CA SER A 15 -3.466 -12.164 -2.181 1.00 0.00 C ATOM 180 C SER A 15 -3.278 -10.784 -2.800 1.00 0.00 C ATOM 181 O SER A 15 -4.235 -10.026 -2.959 1.00 0.00 O ATOM 182 CB SER A 15 -3.536 -13.224 -3.282 1.00 0.00 C ATOM 183 OG SER A 15 -3.444 -14.530 -2.740 1.00 0.00 O ATOM 0 H SER A 15 -5.346 -11.468 -1.564 1.00 0.00 H new ATOM 0 HA SER A 15 -2.611 -12.374 -1.538 1.00 0.00 H new ATOM 0 HB2 SER A 15 -4.471 -13.120 -3.832 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.727 -13.065 -3.996 1.00 0.00 H new ATOM 0 HG SER A 15 -3.285 -14.473 -1.775 1.00 0.00 H new ATOM 189 N TYR A 16 -2.037 -10.461 -3.146 1.00 0.00 N ATOM 190 CA TYR A 16 -1.721 -9.170 -3.746 1.00 0.00 C ATOM 191 C TYR A 16 -0.519 -9.282 -4.680 1.00 0.00 C ATOM 192 O TYR A 16 0.051 -10.360 -4.849 1.00 0.00 O ATOM 193 CB TYR A 16 -1.439 -8.134 -2.657 1.00 0.00 C ATOM 194 CG TYR A 16 -0.420 -8.590 -1.637 1.00 0.00 C ATOM 195 CD1 TYR A 16 0.938 -8.585 -1.931 1.00 0.00 C ATOM 196 CD2 TYR A 16 -0.816 -9.024 -0.377 1.00 0.00 C ATOM 197 CE1 TYR A 16 1.872 -9.001 -1.002 1.00 0.00 C ATOM 198 CE2 TYR A 16 0.111 -9.441 0.558 1.00 0.00 C ATOM 199 CZ TYR A 16 1.453 -9.428 0.241 1.00 0.00 C ATOM 200 OH TYR A 16 2.381 -9.843 1.169 1.00 0.00 O ATOM 0 H TYR A 16 -1.233 -11.076 -3.021 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.583 -8.849 -4.330 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.086 -7.215 -3.124 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.371 -7.894 -2.145 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.269 -8.250 -2.903 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.866 -9.035 -0.125 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.924 -8.992 -1.247 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.213 -9.776 1.532 1.00 0.00 H new ATOM 0 HH TYR A 16 2.041 -9.670 2.072 1.00 0.00 H new ATOM 210 N LEU A 17 -0.141 -8.161 -5.284 1.00 0.00 N ATOM 211 CA LEU A 17 0.993 -8.131 -6.202 1.00 0.00 C ATOM 212 C LEU A 17 2.305 -7.973 -5.439 1.00 0.00 C ATOM 213 O LEU A 17 3.152 -8.866 -5.452 1.00 0.00 O ATOM 214 CB LEU A 17 0.832 -6.989 -7.205 1.00 0.00 C ATOM 215 CG LEU A 17 -0.362 -7.092 -8.155 1.00 0.00 C ATOM 216 CD1 LEU A 17 -0.529 -5.805 -8.946 1.00 0.00 C ATOM 217 CD2 LEU A 17 -0.196 -8.279 -9.092 1.00 0.00 C ATOM 0 H LEU A 17 -0.603 -7.261 -5.155 1.00 0.00 H new ATOM 0 HA LEU A 17 1.019 -9.078 -6.741 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.750 -6.054 -6.650 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.742 -6.926 -7.802 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.262 -7.247 -7.560 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.384 -5.898 -9.616 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.695 -4.975 -8.259 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.372 -5.618 -9.531 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.055 -8.337 -9.761 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.714 -8.155 -9.679 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.128 -9.197 -8.508 1.00 0.00 H new ATOM 229 N GLU A 18 2.466 -6.833 -4.776 1.00 0.00 N ATOM 230 CA GLU A 18 3.674 -6.559 -4.008 1.00 0.00 C ATOM 231 C GLU A 18 3.337 -5.859 -2.694 1.00 0.00 C ATOM 232 O GLU A 18 2.180 -5.537 -2.428 1.00 0.00 O ATOM 233 CB GLU A 18 4.640 -5.697 -4.824 1.00 0.00 C ATOM 234 CG GLU A 18 4.109 -4.305 -5.123 1.00 0.00 C ATOM 235 CD GLU A 18 4.998 -3.535 -6.080 1.00 0.00 C ATOM 236 OE1 GLU A 18 6.148 -3.227 -5.706 1.00 0.00 O ATOM 237 OE2 GLU A 18 4.541 -3.242 -7.205 1.00 0.00 O ATOM 0 H GLU A 18 1.774 -6.084 -4.755 1.00 0.00 H new ATOM 0 HA GLU A 18 4.152 -7.512 -3.780 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.582 -5.609 -4.282 1.00 0.00 H new ATOM 0 HB3 GLU A 18 4.860 -6.203 -5.764 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.108 -4.385 -5.547 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.016 -3.748 -4.191 1.00 0.00 H new ATOM 244 N LYS A 19 4.357 -5.629 -1.875 1.00 0.00 N ATOM 245 CA LYS A 19 4.172 -4.968 -0.589 1.00 0.00 C ATOM 246 C LYS A 19 5.001 -3.690 -0.510 1.00 0.00 C ATOM 247 O LYS A 19 6.195 -3.693 -0.810 1.00 0.00 O ATOM 248 CB LYS A 19 4.560 -5.911 0.554 1.00 0.00 C ATOM 249 CG LYS A 19 4.184 -5.389 1.928 1.00 0.00 C ATOM 250 CD LYS A 19 5.096 -5.947 3.006 1.00 0.00 C ATOM 251 CE LYS A 19 4.772 -7.400 3.313 1.00 0.00 C ATOM 252 NZ LYS A 19 5.495 -8.333 2.405 1.00 0.00 N ATOM 0 H LYS A 19 5.321 -5.891 -2.079 1.00 0.00 H new ATOM 0 HA LYS A 19 3.119 -4.704 -0.493 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.078 -6.876 0.397 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.636 -6.083 0.522 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.239 -4.300 1.932 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.151 -5.657 2.150 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.134 -5.865 2.684 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.996 -5.351 3.913 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.037 -7.621 4.347 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.698 -7.560 3.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.826 -9.157 2.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.853 -8.650 1.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.311 -7.845 1.984 1.00 0.00 H new ATOM 266 N VAL A 20 4.360 -2.599 -0.103 1.00 0.00 N ATOM 267 CA VAL A 20 5.039 -1.314 0.019 1.00 0.00 C ATOM 268 C VAL A 20 4.899 -0.749 1.427 1.00 0.00 C ATOM 269 O VAL A 20 4.010 -1.147 2.182 1.00 0.00 O ATOM 270 CB VAL A 20 4.485 -0.290 -0.990 1.00 0.00 C ATOM 271 CG1 VAL A 20 4.887 -0.667 -2.408 1.00 0.00 C ATOM 272 CG2 VAL A 20 2.973 -0.184 -0.867 1.00 0.00 C ATOM 0 H VAL A 20 3.372 -2.579 0.148 1.00 0.00 H new ATOM 0 HA VAL A 20 6.093 -1.492 -0.194 1.00 0.00 H new ATOM 0 HB VAL A 20 4.914 0.686 -0.763 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.487 0.067 -3.107 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.974 -0.687 -2.485 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.488 -1.652 -2.649 1.00 0.00 H new ATOM 0 HG21 VAL A 20 2.599 0.544 -1.587 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.523 -1.156 -1.067 1.00 0.00 H new ATOM 0 HG23 VAL A 20 2.712 0.137 0.141 1.00 0.00 H new ATOM 282 N VAL A 21 5.782 0.181 1.777 1.00 0.00 N ATOM 283 CA VAL A 21 5.756 0.802 3.096 1.00 0.00 C ATOM 284 C VAL A 21 5.676 2.321 2.985 1.00 0.00 C ATOM 285 O VAL A 21 6.206 2.914 2.047 1.00 0.00 O ATOM 286 CB VAL A 21 7.001 0.423 3.920 1.00 0.00 C ATOM 287 CG1 VAL A 21 8.256 1.012 3.294 1.00 0.00 C ATOM 288 CG2 VAL A 21 6.847 0.886 5.360 1.00 0.00 C ATOM 0 H VAL A 21 6.524 0.521 1.165 1.00 0.00 H new ATOM 0 HA VAL A 21 4.867 0.430 3.605 1.00 0.00 H new ATOM 0 HB VAL A 21 7.099 -0.663 3.919 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.125 0.734 3.890 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.372 0.627 2.281 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.171 2.098 3.262 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.736 0.610 5.928 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.724 1.969 5.383 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.971 0.412 5.803 1.00 0.00 H new ATOM 298 N ALA A 22 5.011 2.944 3.952 1.00 0.00 N ATOM 299 CA ALA A 22 4.863 4.395 3.967 1.00 0.00 C ATOM 300 C ALA A 22 6.083 5.064 4.592 1.00 0.00 C ATOM 301 O ALA A 22 6.360 4.886 5.778 1.00 0.00 O ATOM 302 CB ALA A 22 3.601 4.789 4.716 1.00 0.00 C ATOM 0 H ALA A 22 4.566 2.467 4.736 1.00 0.00 H new ATOM 0 HA ALA A 22 4.781 4.738 2.936 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.504 5.875 4.719 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.734 4.348 4.225 1.00 0.00 H new ATOM 0 HB3 ALA A 22 3.659 4.427 5.743 1.00 0.00 H new ATOM 308 N ILE A 23 6.807 5.833 3.786 1.00 0.00 N ATOM 309 CA ILE A 23 7.997 6.529 4.262 1.00 0.00 C ATOM 310 C ILE A 23 7.657 7.939 4.733 1.00 0.00 C ATOM 311 O ILE A 23 8.499 8.636 5.301 1.00 0.00 O ATOM 312 CB ILE A 23 9.076 6.612 3.166 1.00 0.00 C ATOM 313 CG1 ILE A 23 8.499 7.243 1.897 1.00 0.00 C ATOM 314 CG2 ILE A 23 9.638 5.230 2.870 1.00 0.00 C ATOM 315 CD1 ILE A 23 9.549 7.608 0.872 1.00 0.00 C ATOM 0 H ILE A 23 6.591 5.990 2.802 1.00 0.00 H new ATOM 0 HA ILE A 23 8.386 5.952 5.101 1.00 0.00 H new ATOM 0 HB ILE A 23 9.889 7.244 3.525 1.00 0.00 H new ATOM 0 HG12 ILE A 23 7.789 6.549 1.447 1.00 0.00 H new ATOM 0 HG13 ILE A 23 7.941 8.139 2.168 1.00 0.00 H new ATOM 0 HG21 ILE A 23 10.399 5.305 2.093 1.00 0.00 H new ATOM 0 HG22 ILE A 23 10.083 4.817 3.775 1.00 0.00 H new ATOM 0 HG23 ILE A 23 8.835 4.576 2.529 1.00 0.00 H new ATOM 0 HD11 ILE A 23 9.068 8.050 -0.000 1.00 0.00 H new ATOM 0 HD12 ILE A 23 10.246 8.326 1.305 1.00 0.00 H new ATOM 0 HD13 ILE A 23 10.092 6.712 0.572 1.00 0.00 H new ATOM 327 N TYR A 24 6.417 8.354 4.496 1.00 0.00 N ATOM 328 CA TYR A 24 5.965 9.681 4.895 1.00 0.00 C ATOM 329 C TYR A 24 4.490 9.661 5.282 1.00 0.00 C ATOM 330 O TYR A 24 3.763 8.722 4.955 1.00 0.00 O ATOM 331 CB TYR A 24 6.194 10.683 3.761 1.00 0.00 C ATOM 332 CG TYR A 24 7.654 10.972 3.495 1.00 0.00 C ATOM 333 CD1 TYR A 24 8.443 11.601 4.448 1.00 0.00 C ATOM 334 CD2 TYR A 24 8.244 10.616 2.287 1.00 0.00 C ATOM 335 CE1 TYR A 24 9.777 11.869 4.209 1.00 0.00 C ATOM 336 CE2 TYR A 24 9.577 10.878 2.039 1.00 0.00 C ATOM 337 CZ TYR A 24 10.340 11.504 3.004 1.00 0.00 C ATOM 338 OH TYR A 24 11.669 11.767 2.759 1.00 0.00 O ATOM 0 H TYR A 24 5.707 7.790 4.029 1.00 0.00 H new ATOM 0 HA TYR A 24 6.545 9.988 5.765 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.736 10.298 2.850 1.00 0.00 H new ATOM 0 HB3 TYR A 24 5.686 11.616 4.004 1.00 0.00 H new ATOM 0 HD1 TYR A 24 8.006 11.886 5.394 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.650 10.126 1.530 1.00 0.00 H new ATOM 0 HE1 TYR A 24 10.375 12.361 4.961 1.00 0.00 H new ATOM 0 HE2 TYR A 24 10.020 10.595 1.096 1.00 0.00 H new ATOM 0 HH TYR A 24 11.907 11.445 1.865 1.00 0.00 H new ATOM 348 N ASP A 25 4.052 10.705 5.978 1.00 0.00 N ATOM 349 CA ASP A 25 2.663 10.810 6.407 1.00 0.00 C ATOM 350 C ASP A 25 1.801 11.428 5.311 1.00 0.00 C ATOM 351 O ASP A 25 2.057 12.546 4.862 1.00 0.00 O ATOM 352 CB ASP A 25 2.565 11.646 7.684 1.00 0.00 C ATOM 353 CG ASP A 25 3.518 12.824 7.681 1.00 0.00 C ATOM 354 OD1 ASP A 25 4.746 12.593 7.738 1.00 0.00 O ATOM 355 OD2 ASP A 25 3.040 13.975 7.620 1.00 0.00 O ATOM 0 H ASP A 25 4.640 11.491 6.257 1.00 0.00 H new ATOM 0 HA ASP A 25 2.293 9.805 6.610 1.00 0.00 H new ATOM 0 HB2 ASP A 25 1.544 12.009 7.799 1.00 0.00 H new ATOM 0 HB3 ASP A 25 2.777 11.013 8.546 1.00 0.00 H new ATOM 360 N TYR A 26 0.779 10.695 4.885 1.00 0.00 N ATOM 361 CA TYR A 26 -0.119 11.169 3.841 1.00 0.00 C ATOM 362 C TYR A 26 -1.576 10.906 4.212 1.00 0.00 C ATOM 363 O TYR A 26 -2.008 9.757 4.312 1.00 0.00 O ATOM 364 CB TYR A 26 0.208 10.490 2.509 1.00 0.00 C ATOM 365 CG TYR A 26 -0.594 11.022 1.345 1.00 0.00 C ATOM 366 CD1 TYR A 26 -0.215 12.188 0.691 1.00 0.00 C ATOM 367 CD2 TYR A 26 -1.730 10.360 0.895 1.00 0.00 C ATOM 368 CE1 TYR A 26 -0.946 12.680 -0.375 1.00 0.00 C ATOM 369 CE2 TYR A 26 -2.464 10.842 -0.170 1.00 0.00 C ATOM 370 CZ TYR A 26 -2.069 12.002 -0.801 1.00 0.00 C ATOM 371 OH TYR A 26 -2.798 12.488 -1.862 1.00 0.00 O ATOM 0 H TYR A 26 0.552 9.769 5.248 1.00 0.00 H new ATOM 0 HA TYR A 26 0.023 12.245 3.739 1.00 0.00 H new ATOM 0 HB2 TYR A 26 1.269 10.618 2.297 1.00 0.00 H new ATOM 0 HB3 TYR A 26 0.029 9.419 2.603 1.00 0.00 H new ATOM 0 HD1 TYR A 26 0.666 12.719 1.021 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -2.044 9.452 1.388 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -0.639 13.589 -0.871 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -3.343 10.313 -0.507 1.00 0.00 H new ATOM 0 HH TYR A 26 -3.356 11.772 -2.231 1.00 0.00 H new ATOM 381 N THR A 27 -2.331 11.981 4.418 1.00 0.00 N ATOM 382 CA THR A 27 -3.739 11.869 4.779 1.00 0.00 C ATOM 383 C THR A 27 -4.636 12.044 3.559 1.00 0.00 C ATOM 384 O THR A 27 -4.809 13.155 3.056 1.00 0.00 O ATOM 385 CB THR A 27 -4.129 12.912 5.843 1.00 0.00 C ATOM 386 OG1 THR A 27 -3.212 12.860 6.942 1.00 0.00 O ATOM 387 CG2 THR A 27 -5.545 12.668 6.346 1.00 0.00 C ATOM 0 H THR A 27 -1.991 12.939 4.341 1.00 0.00 H new ATOM 0 HA THR A 27 -3.882 10.870 5.190 1.00 0.00 H new ATOM 0 HB THR A 27 -4.088 13.899 5.383 1.00 0.00 H new ATOM 0 HG1 THR A 27 -3.467 13.528 7.613 1.00 0.00 H new ATOM 0 HG21 THR A 27 -5.799 13.417 7.097 1.00 0.00 H new ATOM 0 HG22 THR A 27 -6.244 12.738 5.513 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.607 11.674 6.789 1.00 0.00 H new ATOM 395 N LYS A 28 -5.206 10.941 3.087 1.00 0.00 N ATOM 396 CA LYS A 28 -6.088 10.972 1.926 1.00 0.00 C ATOM 397 C LYS A 28 -6.916 12.252 1.905 1.00 0.00 C ATOM 398 O LYS A 28 -7.491 12.646 2.919 1.00 0.00 O ATOM 399 CB LYS A 28 -7.014 9.753 1.932 1.00 0.00 C ATOM 400 CG LYS A 28 -7.786 9.582 3.227 1.00 0.00 C ATOM 401 CD LYS A 28 -9.123 8.898 2.993 1.00 0.00 C ATOM 402 CE LYS A 28 -10.119 9.229 4.094 1.00 0.00 C ATOM 403 NZ LYS A 28 -9.545 9.001 5.450 1.00 0.00 N ATOM 0 H LYS A 28 -5.073 10.014 3.491 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.469 10.947 1.029 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -7.721 9.840 1.107 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.421 8.856 1.751 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.194 8.995 3.930 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.950 10.557 3.685 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -9.528 9.208 2.030 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.977 7.819 2.945 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.430 10.270 4.002 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.013 8.617 3.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.311 8.989 6.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.045 8.089 5.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.878 9.766 5.678 1.00 0.00 H new ATOM 417 N ASP A 29 -6.971 12.895 0.744 1.00 0.00 N ATOM 418 CA ASP A 29 -7.731 14.131 0.591 1.00 0.00 C ATOM 419 C ASP A 29 -9.163 13.837 0.158 1.00 0.00 C ATOM 420 O ASP A 29 -10.081 14.607 0.443 1.00 0.00 O ATOM 421 CB ASP A 29 -7.053 15.048 -0.428 1.00 0.00 C ATOM 422 CG ASP A 29 -7.894 16.265 -0.760 1.00 0.00 C ATOM 423 OD1 ASP A 29 -8.751 16.168 -1.664 1.00 0.00 O ATOM 424 OD2 ASP A 29 -7.696 17.318 -0.116 1.00 0.00 O ATOM 0 H ASP A 29 -6.499 12.582 -0.104 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.760 14.634 1.557 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.089 15.372 -0.036 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -6.854 14.487 -1.341 1.00 0.00 H new ATOM 429 N LYS A 30 -9.349 12.719 -0.536 1.00 0.00 N ATOM 430 CA LYS A 30 -10.670 12.323 -1.011 1.00 0.00 C ATOM 431 C LYS A 30 -10.980 10.883 -0.614 1.00 0.00 C ATOM 432 O LYS A 30 -10.083 10.122 -0.251 1.00 0.00 O ATOM 433 CB LYS A 30 -10.755 12.473 -2.532 1.00 0.00 C ATOM 434 CG LYS A 30 -9.603 11.818 -3.272 1.00 0.00 C ATOM 435 CD LYS A 30 -9.296 12.538 -4.575 1.00 0.00 C ATOM 436 CE LYS A 30 -7.908 12.189 -5.091 1.00 0.00 C ATOM 437 NZ LYS A 30 -7.933 11.002 -5.991 1.00 0.00 N ATOM 0 H LYS A 30 -8.601 12.071 -0.782 1.00 0.00 H new ATOM 0 HA LYS A 30 -11.407 12.978 -0.546 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -11.693 12.039 -2.880 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.781 13.533 -2.783 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -8.716 11.817 -2.638 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.848 10.776 -3.480 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -10.042 12.271 -5.324 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.369 13.615 -4.423 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.495 13.043 -5.628 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -7.246 11.992 -4.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.969 10.796 -6.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -8.304 10.181 -5.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -8.544 11.199 -6.809 1.00 0.00 H new ATOM 451 N GLU A 31 -12.257 10.516 -0.686 1.00 0.00 N ATOM 452 CA GLU A 31 -12.683 9.166 -0.335 1.00 0.00 C ATOM 453 C GLU A 31 -11.888 8.123 -1.115 1.00 0.00 C ATOM 454 O GLU A 31 -11.511 7.082 -0.576 1.00 0.00 O ATOM 455 CB GLU A 31 -14.179 8.993 -0.608 1.00 0.00 C ATOM 456 CG GLU A 31 -15.068 9.698 0.402 1.00 0.00 C ATOM 457 CD GLU A 31 -16.506 9.809 -0.063 1.00 0.00 C ATOM 458 OE1 GLU A 31 -16.794 10.693 -0.897 1.00 0.00 O ATOM 459 OE2 GLU A 31 -17.345 9.010 0.407 1.00 0.00 O ATOM 0 H GLU A 31 -13.012 11.134 -0.984 1.00 0.00 H new ATOM 0 HA GLU A 31 -12.495 9.018 0.728 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -14.404 9.373 -1.605 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -14.419 7.930 -0.610 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -15.037 9.157 1.348 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -14.674 10.696 0.593 1.00 0.00 H new ATOM 466 N ASP A 32 -11.638 8.410 -2.388 1.00 0.00 N ATOM 467 CA ASP A 32 -10.888 7.497 -3.244 1.00 0.00 C ATOM 468 C ASP A 32 -9.396 7.562 -2.930 1.00 0.00 C ATOM 469 O ASP A 32 -8.569 7.693 -3.831 1.00 0.00 O ATOM 470 CB ASP A 32 -11.126 7.834 -4.717 1.00 0.00 C ATOM 471 CG ASP A 32 -10.783 6.679 -5.637 1.00 0.00 C ATOM 472 OD1 ASP A 32 -10.786 5.523 -5.165 1.00 0.00 O ATOM 473 OD2 ASP A 32 -10.512 6.932 -6.829 1.00 0.00 O ATOM 0 H ASP A 32 -11.943 9.267 -2.850 1.00 0.00 H new ATOM 0 HA ASP A 32 -11.239 6.484 -3.050 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -12.171 8.110 -4.859 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -10.526 8.703 -4.990 1.00 0.00 H new ATOM 478 N GLU A 33 -9.062 7.467 -1.646 1.00 0.00 N ATOM 479 CA GLU A 33 -7.670 7.516 -1.215 1.00 0.00 C ATOM 480 C GLU A 33 -7.498 6.846 0.145 1.00 0.00 C ATOM 481 O GLU A 33 -8.476 6.564 0.839 1.00 0.00 O ATOM 482 CB GLU A 33 -7.185 8.967 -1.146 1.00 0.00 C ATOM 483 CG GLU A 33 -6.626 9.484 -2.460 1.00 0.00 C ATOM 484 CD GLU A 33 -5.762 10.716 -2.282 1.00 0.00 C ATOM 485 OE1 GLU A 33 -5.760 11.282 -1.168 1.00 0.00 O ATOM 486 OE2 GLU A 33 -5.088 11.116 -3.254 1.00 0.00 O ATOM 0 H GLU A 33 -9.735 7.356 -0.888 1.00 0.00 H new ATOM 0 HA GLU A 33 -7.070 6.974 -1.946 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -8.014 9.604 -0.838 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -6.417 9.048 -0.377 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -6.038 8.698 -2.935 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -7.450 9.717 -3.134 1.00 0.00 H new ATOM 493 N LEU A 34 -6.249 6.592 0.519 1.00 0.00 N ATOM 494 CA LEU A 34 -5.947 5.954 1.795 1.00 0.00 C ATOM 495 C LEU A 34 -5.021 6.828 2.636 1.00 0.00 C ATOM 496 O LEU A 34 -4.166 7.532 2.104 1.00 0.00 O ATOM 497 CB LEU A 34 -5.304 4.586 1.565 1.00 0.00 C ATOM 498 CG LEU A 34 -5.557 3.534 2.646 1.00 0.00 C ATOM 499 CD1 LEU A 34 -5.070 2.169 2.187 1.00 0.00 C ATOM 500 CD2 LEU A 34 -4.879 3.935 3.948 1.00 0.00 C ATOM 0 H LEU A 34 -5.429 6.818 -0.044 1.00 0.00 H new ATOM 0 HA LEU A 34 -6.884 5.822 2.337 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -5.663 4.194 0.614 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -4.227 4.725 1.467 1.00 0.00 H new ATOM 0 HG LEU A 34 -6.631 3.472 2.823 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -5.258 1.434 2.969 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.601 1.879 1.281 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -4.000 2.214 1.982 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -5.069 3.175 4.706 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.805 4.025 3.786 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -5.277 4.892 4.286 1.00 0.00 H new ATOM 512 N SER A 35 -5.200 6.775 3.952 1.00 0.00 N ATOM 513 CA SER A 35 -4.381 7.563 4.867 1.00 0.00 C ATOM 514 C SER A 35 -3.432 6.666 5.656 1.00 0.00 C ATOM 515 O SER A 35 -3.770 5.533 5.998 1.00 0.00 O ATOM 516 CB SER A 35 -5.271 8.353 5.828 1.00 0.00 C ATOM 517 OG SER A 35 -6.350 7.562 6.292 1.00 0.00 O ATOM 0 H SER A 35 -5.904 6.195 4.409 1.00 0.00 H new ATOM 0 HA SER A 35 -3.787 8.260 4.276 1.00 0.00 H new ATOM 0 HB2 SER A 35 -4.679 8.699 6.675 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.656 9.240 5.325 1.00 0.00 H new ATOM 0 HG SER A 35 -6.902 8.090 6.906 1.00 0.00 H new ATOM 523 N PHE A 36 -2.241 7.184 5.942 1.00 0.00 N ATOM 524 CA PHE A 36 -1.241 6.431 6.690 1.00 0.00 C ATOM 525 C PHE A 36 -0.076 7.329 7.095 1.00 0.00 C ATOM 526 O PHE A 36 0.270 8.271 6.385 1.00 0.00 O ATOM 527 CB PHE A 36 -0.727 5.255 5.855 1.00 0.00 C ATOM 528 CG PHE A 36 -0.360 5.635 4.448 1.00 0.00 C ATOM 529 CD1 PHE A 36 0.755 6.418 4.196 1.00 0.00 C ATOM 530 CD2 PHE A 36 -1.130 5.207 3.378 1.00 0.00 C ATOM 531 CE1 PHE A 36 1.095 6.768 2.903 1.00 0.00 C ATOM 532 CE2 PHE A 36 -0.794 5.555 2.083 1.00 0.00 C ATOM 533 CZ PHE A 36 0.320 6.335 1.845 1.00 0.00 C ATOM 0 H PHE A 36 -1.946 8.121 5.667 1.00 0.00 H new ATOM 0 HA PHE A 36 -1.713 6.047 7.594 1.00 0.00 H new ATOM 0 HB2 PHE A 36 0.146 4.825 6.346 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -1.492 4.479 5.826 1.00 0.00 H new ATOM 0 HD1 PHE A 36 1.365 6.759 5.019 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -2.002 4.595 3.558 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.966 7.380 2.720 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -1.403 5.217 1.258 1.00 0.00 H new ATOM 0 HZ PHE A 36 0.585 6.606 0.834 1.00 0.00 H new ATOM 543 N GLN A 37 0.522 7.028 8.243 1.00 0.00 N ATOM 544 CA GLN A 37 1.647 7.808 8.744 1.00 0.00 C ATOM 545 C GLN A 37 2.963 7.068 8.529 1.00 0.00 C ATOM 546 O GLN A 37 2.991 5.838 8.471 1.00 0.00 O ATOM 547 CB GLN A 37 1.458 8.117 10.231 1.00 0.00 C ATOM 548 CG GLN A 37 1.361 6.875 11.102 1.00 0.00 C ATOM 549 CD GLN A 37 0.589 7.120 12.385 1.00 0.00 C ATOM 550 OE1 GLN A 37 1.055 7.830 13.276 1.00 0.00 O ATOM 551 NE2 GLN A 37 -0.597 6.533 12.483 1.00 0.00 N ATOM 0 H GLN A 37 0.247 6.250 8.843 1.00 0.00 H new ATOM 0 HA GLN A 37 1.684 8.744 8.187 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.292 8.728 10.576 1.00 0.00 H new ATOM 0 HB3 GLN A 37 0.553 8.712 10.358 1.00 0.00 H new ATOM 0 HG2 GLN A 37 0.877 6.077 10.538 1.00 0.00 H new ATOM 0 HG3 GLN A 37 2.365 6.528 11.347 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -0.944 5.953 11.719 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -1.162 6.662 13.322 1.00 0.00 H new ATOM 560 N GLU A 38 4.050 7.824 8.413 1.00 0.00 N ATOM 561 CA GLU A 38 5.369 7.238 8.204 1.00 0.00 C ATOM 562 C GLU A 38 5.543 5.974 9.041 1.00 0.00 C ATOM 563 O GLU A 38 5.628 6.036 10.267 1.00 0.00 O ATOM 564 CB GLU A 38 6.462 8.249 8.555 1.00 0.00 C ATOM 565 CG GLU A 38 7.868 7.674 8.487 1.00 0.00 C ATOM 566 CD GLU A 38 8.912 8.623 9.040 1.00 0.00 C ATOM 567 OE1 GLU A 38 8.966 8.791 10.276 1.00 0.00 O ATOM 568 OE2 GLU A 38 9.678 9.195 8.236 1.00 0.00 O ATOM 0 H GLU A 38 4.044 8.843 8.460 1.00 0.00 H new ATOM 0 HA GLU A 38 5.456 6.970 7.151 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.392 9.098 7.875 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.283 8.631 9.560 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.901 6.738 9.044 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.110 7.437 7.451 1.00 0.00 H new ATOM 575 N GLY A 39 5.592 4.828 8.370 1.00 0.00 N ATOM 576 CA GLY A 39 5.754 3.565 9.067 1.00 0.00 C ATOM 577 C GLY A 39 4.502 2.713 9.021 1.00 0.00 C ATOM 578 O GLY A 39 4.090 2.147 10.034 1.00 0.00 O ATOM 0 H GLY A 39 5.522 4.751 7.355 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.582 3.012 8.623 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.020 3.759 10.106 1.00 0.00 H new ATOM 582 N ALA A 40 3.893 2.621 7.844 1.00 0.00 N ATOM 583 CA ALA A 40 2.680 1.832 7.670 1.00 0.00 C ATOM 584 C ALA A 40 2.837 0.827 6.534 1.00 0.00 C ATOM 585 O ALA A 40 3.262 1.181 5.434 1.00 0.00 O ATOM 586 CB ALA A 40 1.489 2.744 7.410 1.00 0.00 C ATOM 0 H ALA A 40 4.220 3.084 6.996 1.00 0.00 H new ATOM 0 HA ALA A 40 2.503 1.276 8.591 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.590 2.141 7.282 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.356 3.419 8.256 1.00 0.00 H new ATOM 0 HB3 ALA A 40 1.667 3.326 6.506 1.00 0.00 H new ATOM 592 N ILE A 41 2.492 -0.427 6.808 1.00 0.00 N ATOM 593 CA ILE A 41 2.596 -1.483 5.809 1.00 0.00 C ATOM 594 C ILE A 41 1.324 -1.575 4.973 1.00 0.00 C ATOM 595 O ILE A 41 0.214 -1.519 5.506 1.00 0.00 O ATOM 596 CB ILE A 41 2.869 -2.851 6.461 1.00 0.00 C ATOM 597 CG1 ILE A 41 4.090 -2.767 7.379 1.00 0.00 C ATOM 598 CG2 ILE A 41 3.074 -3.916 5.392 1.00 0.00 C ATOM 599 CD1 ILE A 41 5.407 -2.770 6.634 1.00 0.00 C ATOM 0 H ILE A 41 2.138 -0.736 7.713 1.00 0.00 H new ATOM 0 HA ILE A 41 3.435 -1.225 5.163 1.00 0.00 H new ATOM 0 HB ILE A 41 2.004 -3.130 7.063 1.00 0.00 H new ATOM 0 HG12 ILE A 41 4.023 -1.859 7.978 1.00 0.00 H new ATOM 0 HG13 ILE A 41 4.072 -3.608 8.072 1.00 0.00 H new ATOM 0 HG21 ILE A 41 3.266 -4.877 5.868 1.00 0.00 H new ATOM 0 HG22 ILE A 41 2.179 -3.989 4.775 1.00 0.00 H new ATOM 0 HG23 ILE A 41 3.924 -3.645 4.767 1.00 0.00 H new ATOM 0 HD11 ILE A 41 6.229 -2.708 7.347 1.00 0.00 H new ATOM 0 HD12 ILE A 41 5.496 -3.690 6.056 1.00 0.00 H new ATOM 0 HD13 ILE A 41 5.446 -1.914 5.961 1.00 0.00 H new ATOM 611 N ILE A 42 1.492 -1.718 3.663 1.00 0.00 N ATOM 612 CA ILE A 42 0.355 -1.822 2.755 1.00 0.00 C ATOM 613 C ILE A 42 0.609 -2.867 1.674 1.00 0.00 C ATOM 614 O ILE A 42 1.749 -3.087 1.264 1.00 0.00 O ATOM 615 CB ILE A 42 0.047 -0.471 2.083 1.00 0.00 C ATOM 616 CG1 ILE A 42 -0.084 0.630 3.138 1.00 0.00 C ATOM 617 CG2 ILE A 42 -1.225 -0.569 1.254 1.00 0.00 C ATOM 618 CD1 ILE A 42 0.131 2.022 2.589 1.00 0.00 C ATOM 0 H ILE A 42 2.403 -1.765 3.206 1.00 0.00 H new ATOM 0 HA ILE A 42 -0.503 -2.125 3.356 1.00 0.00 H new ATOM 0 HB ILE A 42 0.873 -0.217 1.418 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -1.075 0.575 3.588 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.638 0.447 3.934 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -1.429 0.394 0.786 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -1.099 -1.328 0.482 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -2.060 -0.843 1.899 1.00 0.00 H new ATOM 0 HD11 ILE A 42 0.023 2.751 3.392 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.132 2.095 2.165 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.607 2.225 1.813 1.00 0.00 H new ATOM 630 N TYR A 43 -0.460 -3.508 1.217 1.00 0.00 N ATOM 631 CA TYR A 43 -0.353 -4.532 0.184 1.00 0.00 C ATOM 632 C TYR A 43 -0.825 -3.995 -1.165 1.00 0.00 C ATOM 633 O TYR A 43 -1.999 -3.670 -1.341 1.00 0.00 O ATOM 634 CB TYR A 43 -1.174 -5.763 0.570 1.00 0.00 C ATOM 635 CG TYR A 43 -0.784 -6.356 1.905 1.00 0.00 C ATOM 636 CD1 TYR A 43 0.385 -7.094 2.045 1.00 0.00 C ATOM 637 CD2 TYR A 43 -1.585 -6.179 3.026 1.00 0.00 C ATOM 638 CE1 TYR A 43 0.745 -7.638 3.263 1.00 0.00 C ATOM 639 CE2 TYR A 43 -1.232 -6.719 4.249 1.00 0.00 C ATOM 640 CZ TYR A 43 -0.067 -7.447 4.362 1.00 0.00 C ATOM 641 OH TYR A 43 0.288 -7.986 5.576 1.00 0.00 O ATOM 0 H TYR A 43 -1.411 -3.337 1.545 1.00 0.00 H new ATOM 0 HA TYR A 43 0.696 -4.816 0.096 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -2.229 -5.492 0.597 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -1.060 -6.523 -0.203 1.00 0.00 H new ATOM 0 HD1 TYR A 43 1.023 -7.245 1.187 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -2.499 -5.610 2.941 1.00 0.00 H new ATOM 0 HE1 TYR A 43 1.657 -8.209 3.354 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -1.866 -6.571 5.111 1.00 0.00 H new ATOM 0 HH TYR A 43 -0.390 -7.758 6.246 1.00 0.00 H new ATOM 651 N VAL A 44 0.100 -3.908 -2.115 1.00 0.00 N ATOM 652 CA VAL A 44 -0.219 -3.414 -3.449 1.00 0.00 C ATOM 653 C VAL A 44 -0.991 -4.455 -4.252 1.00 0.00 C ATOM 654 O VAL A 44 -0.514 -5.572 -4.459 1.00 0.00 O ATOM 655 CB VAL A 44 1.055 -3.025 -4.224 1.00 0.00 C ATOM 656 CG1 VAL A 44 0.762 -2.910 -5.712 1.00 0.00 C ATOM 657 CG2 VAL A 44 1.632 -1.726 -3.683 1.00 0.00 C ATOM 0 H VAL A 44 1.076 -4.173 -1.986 1.00 0.00 H new ATOM 0 HA VAL A 44 -0.840 -2.528 -3.317 1.00 0.00 H new ATOM 0 HB VAL A 44 1.797 -3.811 -4.085 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.674 -2.635 -6.242 1.00 0.00 H new ATOM 0 HG12 VAL A 44 0.400 -3.867 -6.087 1.00 0.00 H new ATOM 0 HG13 VAL A 44 0.002 -2.145 -5.875 1.00 0.00 H new ATOM 0 HG21 VAL A 44 2.531 -1.467 -4.242 1.00 0.00 H new ATOM 0 HG22 VAL A 44 0.896 -0.929 -3.789 1.00 0.00 H new ATOM 0 HG23 VAL A 44 1.883 -1.850 -2.630 1.00 0.00 H new ATOM 667 N ILE A 45 -2.185 -4.083 -4.699 1.00 0.00 N ATOM 668 CA ILE A 45 -3.022 -4.984 -5.480 1.00 0.00 C ATOM 669 C ILE A 45 -3.375 -4.374 -6.833 1.00 0.00 C ATOM 670 O ILE A 45 -3.968 -5.032 -7.688 1.00 0.00 O ATOM 671 CB ILE A 45 -4.321 -5.335 -4.733 1.00 0.00 C ATOM 672 CG1 ILE A 45 -5.004 -4.063 -4.227 1.00 0.00 C ATOM 673 CG2 ILE A 45 -4.030 -6.280 -3.578 1.00 0.00 C ATOM 674 CD1 ILE A 45 -6.444 -4.272 -3.814 1.00 0.00 C ATOM 0 H ILE A 45 -2.595 -3.164 -4.534 1.00 0.00 H new ATOM 0 HA ILE A 45 -2.444 -5.895 -5.635 1.00 0.00 H new ATOM 0 HB ILE A 45 -4.996 -5.837 -5.426 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -4.444 -3.673 -3.377 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -4.965 -3.304 -5.009 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -4.959 -6.518 -3.060 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -3.583 -7.197 -3.962 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -3.339 -5.803 -2.883 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -6.863 -3.328 -3.466 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -7.019 -4.632 -4.667 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -6.489 -5.007 -3.010 1.00 0.00 H new ATOM 686 N LYS A 46 -3.006 -3.111 -7.020 1.00 0.00 N ATOM 687 CA LYS A 46 -3.280 -2.412 -8.269 1.00 0.00 C ATOM 688 C LYS A 46 -2.067 -1.604 -8.718 1.00 0.00 C ATOM 689 O LYS A 46 -1.332 -1.056 -7.895 1.00 0.00 O ATOM 690 CB LYS A 46 -4.489 -1.486 -8.105 1.00 0.00 C ATOM 691 CG LYS A 46 -5.107 -1.053 -9.422 1.00 0.00 C ATOM 692 CD LYS A 46 -6.194 -2.017 -9.871 1.00 0.00 C ATOM 693 CE LYS A 46 -5.627 -3.130 -10.741 1.00 0.00 C ATOM 694 NZ LYS A 46 -4.758 -2.597 -11.825 1.00 0.00 N ATOM 0 H LYS A 46 -2.516 -2.551 -6.322 1.00 0.00 H new ATOM 0 HA LYS A 46 -3.501 -3.158 -9.032 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -5.246 -1.994 -7.508 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -4.184 -0.600 -7.548 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.527 -0.053 -9.317 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.333 -0.994 -10.187 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -6.682 -2.449 -8.997 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -6.958 -1.473 -10.426 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.053 -3.819 -10.121 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -6.445 -3.701 -11.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.046 -3.009 -12.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.852 -1.562 -11.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.767 -2.847 -11.630 1.00 0.00 H new ATOM 708 N LYS A 47 -1.862 -1.532 -10.028 1.00 0.00 N ATOM 709 CA LYS A 47 -0.738 -0.789 -10.589 1.00 0.00 C ATOM 710 C LYS A 47 -1.226 0.291 -11.550 1.00 0.00 C ATOM 711 O LYS A 47 -1.599 0.000 -12.685 1.00 0.00 O ATOM 712 CB LYS A 47 0.218 -1.739 -11.313 1.00 0.00 C ATOM 713 CG LYS A 47 0.849 -2.778 -10.403 1.00 0.00 C ATOM 714 CD LYS A 47 2.075 -2.227 -9.693 1.00 0.00 C ATOM 715 CE LYS A 47 3.341 -2.464 -10.502 1.00 0.00 C ATOM 716 NZ LYS A 47 3.518 -1.438 -11.567 1.00 0.00 N ATOM 0 H LYS A 47 -2.460 -1.979 -10.723 1.00 0.00 H new ATOM 0 HA LYS A 47 -0.207 -0.307 -9.768 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -0.324 -2.248 -12.110 1.00 0.00 H new ATOM 0 HB3 LYS A 47 1.008 -1.155 -11.786 1.00 0.00 H new ATOM 0 HG2 LYS A 47 0.118 -3.109 -9.665 1.00 0.00 H new ATOM 0 HG3 LYS A 47 1.129 -3.654 -10.989 1.00 0.00 H new ATOM 0 HD2 LYS A 47 1.947 -1.158 -9.520 1.00 0.00 H new ATOM 0 HD3 LYS A 47 2.173 -2.699 -8.715 1.00 0.00 H new ATOM 0 HE2 LYS A 47 4.205 -2.450 -9.837 1.00 0.00 H new ATOM 0 HE3 LYS A 47 3.303 -3.455 -10.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 4.530 -1.332 -11.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 3.012 -1.737 -12.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 3.136 -0.528 -11.239 1.00 0.00 H new ATOM 730 N ASN A 48 -1.216 1.537 -11.087 1.00 0.00 N ATOM 731 CA ASN A 48 -1.655 2.660 -11.907 1.00 0.00 C ATOM 732 C ASN A 48 -0.609 3.007 -12.961 1.00 0.00 C ATOM 733 O ASN A 48 0.401 2.316 -13.100 1.00 0.00 O ATOM 734 CB ASN A 48 -1.935 3.881 -11.029 1.00 0.00 C ATOM 735 CG ASN A 48 -2.987 3.605 -9.971 1.00 0.00 C ATOM 736 OD1 ASN A 48 -2.837 2.698 -9.153 1.00 0.00 O ATOM 737 ND2 ASN A 48 -4.059 4.387 -9.987 1.00 0.00 N ATOM 0 H ASN A 48 -0.909 1.794 -10.149 1.00 0.00 H new ATOM 0 HA ASN A 48 -2.574 2.368 -12.416 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -1.011 4.196 -10.545 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -2.264 4.709 -11.657 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -4.802 4.248 -9.302 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -4.140 5.127 -10.684 1.00 0.00 H new ATOM 744 N ASP A 49 -0.855 4.081 -13.701 1.00 0.00 N ATOM 745 CA ASP A 49 0.066 4.522 -14.742 1.00 0.00 C ATOM 746 C ASP A 49 0.944 5.665 -14.243 1.00 0.00 C ATOM 747 O ASP A 49 1.911 6.050 -14.900 1.00 0.00 O ATOM 748 CB ASP A 49 -0.709 4.963 -15.985 1.00 0.00 C ATOM 749 CG ASP A 49 0.176 5.067 -17.212 1.00 0.00 C ATOM 750 OD1 ASP A 49 1.046 5.961 -17.243 1.00 0.00 O ATOM 751 OD2 ASP A 49 0.000 4.252 -18.141 1.00 0.00 O ATOM 0 H ASP A 49 -1.686 4.664 -13.600 1.00 0.00 H new ATOM 0 HA ASP A 49 0.709 3.682 -15.003 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -1.513 4.253 -16.179 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -1.176 5.929 -15.795 1.00 0.00 H new ATOM 756 N ASP A 50 0.599 6.204 -13.077 1.00 0.00 N ATOM 757 CA ASP A 50 1.356 7.303 -12.491 1.00 0.00 C ATOM 758 C ASP A 50 1.907 6.913 -11.123 1.00 0.00 C ATOM 759 O ASP A 50 1.900 7.713 -10.188 1.00 0.00 O ATOM 760 CB ASP A 50 0.474 8.547 -12.363 1.00 0.00 C ATOM 761 CG ASP A 50 0.532 9.427 -13.595 1.00 0.00 C ATOM 762 OD1 ASP A 50 1.562 10.105 -13.792 1.00 0.00 O ATOM 763 OD2 ASP A 50 -0.451 9.435 -14.365 1.00 0.00 O ATOM 0 H ASP A 50 -0.199 5.897 -12.521 1.00 0.00 H new ATOM 0 HA ASP A 50 2.194 7.528 -13.151 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -0.557 8.241 -12.187 1.00 0.00 H new ATOM 0 HB3 ASP A 50 0.788 9.124 -11.493 1.00 0.00 H new ATOM 768 N GLY A 51 2.384 5.676 -11.013 1.00 0.00 N ATOM 769 CA GLY A 51 2.932 5.201 -9.755 1.00 0.00 C ATOM 770 C GLY A 51 1.854 4.783 -8.776 1.00 0.00 C ATOM 771 O GLY A 51 1.963 3.739 -8.130 1.00 0.00 O ATOM 0 H GLY A 51 2.401 4.995 -11.772 1.00 0.00 H new ATOM 0 HA2 GLY A 51 3.593 4.356 -9.946 1.00 0.00 H new ATOM 0 HA3 GLY A 51 3.541 5.987 -9.307 1.00 0.00 H new ATOM 775 N TRP A 52 0.811 5.597 -8.662 1.00 0.00 N ATOM 776 CA TRP A 52 -0.291 5.305 -7.751 1.00 0.00 C ATOM 777 C TRP A 52 -0.543 3.805 -7.665 1.00 0.00 C ATOM 778 O TRP A 52 -0.521 3.103 -8.676 1.00 0.00 O ATOM 779 CB TRP A 52 -1.561 6.024 -8.208 1.00 0.00 C ATOM 780 CG TRP A 52 -1.358 7.488 -8.462 1.00 0.00 C ATOM 781 CD1 TRP A 52 -0.727 8.054 -9.531 1.00 0.00 C ATOM 782 CD2 TRP A 52 -1.787 8.569 -7.627 1.00 0.00 C ATOM 783 NE1 TRP A 52 -0.736 9.424 -9.412 1.00 0.00 N ATOM 784 CE2 TRP A 52 -1.382 9.764 -8.253 1.00 0.00 C ATOM 785 CE3 TRP A 52 -2.474 8.644 -6.413 1.00 0.00 C ATOM 786 CZ2 TRP A 52 -1.643 11.016 -7.703 1.00 0.00 C ATOM 787 CZ3 TRP A 52 -2.732 9.887 -5.870 1.00 0.00 C ATOM 788 CH2 TRP A 52 -2.318 11.061 -6.514 1.00 0.00 C ATOM 0 H TRP A 52 0.705 6.464 -9.188 1.00 0.00 H new ATOM 0 HA TRP A 52 -0.016 5.665 -6.760 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -1.929 5.552 -9.119 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -2.334 5.898 -7.450 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -0.285 7.506 -10.350 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -0.328 10.080 -10.078 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.798 7.746 -5.908 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -1.323 11.921 -8.198 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -3.263 9.956 -4.932 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -2.536 12.018 -6.064 1.00 0.00 H new ATOM 799 N TYR A 53 -0.784 3.319 -6.453 1.00 0.00 N ATOM 800 CA TYR A 53 -1.039 1.899 -6.234 1.00 0.00 C ATOM 801 C TYR A 53 -2.198 1.697 -5.263 1.00 0.00 C ATOM 802 O TYR A 53 -2.302 2.391 -4.252 1.00 0.00 O ATOM 803 CB TYR A 53 0.217 1.211 -5.699 1.00 0.00 C ATOM 804 CG TYR A 53 1.409 1.320 -6.624 1.00 0.00 C ATOM 805 CD1 TYR A 53 1.256 1.223 -8.002 1.00 0.00 C ATOM 806 CD2 TYR A 53 2.688 1.522 -6.119 1.00 0.00 C ATOM 807 CE1 TYR A 53 2.341 1.322 -8.849 1.00 0.00 C ATOM 808 CE2 TYR A 53 3.779 1.622 -6.960 1.00 0.00 C ATOM 809 CZ TYR A 53 3.601 1.523 -8.324 1.00 0.00 C ATOM 810 OH TYR A 53 4.685 1.624 -9.165 1.00 0.00 O ATOM 0 H TYR A 53 -0.808 3.887 -5.606 1.00 0.00 H new ATOM 0 HA TYR A 53 -1.310 1.452 -7.191 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.476 1.646 -4.734 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.002 0.157 -5.525 1.00 0.00 H new ATOM 0 HD1 TYR A 53 0.271 1.067 -8.417 1.00 0.00 H new ATOM 0 HD2 TYR A 53 2.831 1.602 -5.052 1.00 0.00 H new ATOM 0 HE1 TYR A 53 2.205 1.243 -9.917 1.00 0.00 H new ATOM 0 HE2 TYR A 53 4.767 1.777 -6.551 1.00 0.00 H new ATOM 0 HH TYR A 53 5.498 1.765 -8.636 1.00 0.00 H new ATOM 820 N GLU A 54 -3.064 0.740 -5.577 1.00 0.00 N ATOM 821 CA GLU A 54 -4.216 0.444 -4.732 1.00 0.00 C ATOM 822 C GLU A 54 -3.898 -0.682 -3.754 1.00 0.00 C ATOM 823 O GLU A 54 -3.629 -1.813 -4.158 1.00 0.00 O ATOM 824 CB GLU A 54 -5.424 0.064 -5.592 1.00 0.00 C ATOM 825 CG GLU A 54 -6.759 0.361 -4.931 1.00 0.00 C ATOM 826 CD GLU A 54 -7.938 -0.113 -5.757 1.00 0.00 C ATOM 827 OE1 GLU A 54 -7.819 -0.134 -7.000 1.00 0.00 O ATOM 828 OE2 GLU A 54 -8.978 -0.463 -5.163 1.00 0.00 O ATOM 0 H GLU A 54 -2.991 0.156 -6.410 1.00 0.00 H new ATOM 0 HA GLU A 54 -4.455 1.341 -4.160 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -5.369 0.602 -6.538 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -5.373 -0.999 -5.826 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -6.790 -0.118 -3.952 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -6.846 1.434 -4.763 1.00 0.00 H new ATOM 835 N GLY A 55 -3.931 -0.366 -2.463 1.00 0.00 N ATOM 836 CA GLY A 55 -3.646 -1.361 -1.446 1.00 0.00 C ATOM 837 C GLY A 55 -4.601 -1.282 -0.272 1.00 0.00 C ATOM 838 O GLY A 55 -5.293 -0.280 -0.092 1.00 0.00 O ATOM 0 H GLY A 55 -4.150 0.563 -2.103 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -3.702 -2.355 -1.889 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -2.625 -1.228 -1.089 1.00 0.00 H new ATOM 842 N VAL A 56 -4.641 -2.342 0.527 1.00 0.00 N ATOM 843 CA VAL A 56 -5.519 -2.391 1.691 1.00 0.00 C ATOM 844 C VAL A 56 -4.759 -2.049 2.968 1.00 0.00 C ATOM 845 O VAL A 56 -3.579 -2.369 3.104 1.00 0.00 O ATOM 846 CB VAL A 56 -6.167 -3.778 1.848 1.00 0.00 C ATOM 847 CG1 VAL A 56 -7.001 -3.837 3.118 1.00 0.00 C ATOM 848 CG2 VAL A 56 -7.012 -4.113 0.629 1.00 0.00 C ATOM 0 H VAL A 56 -4.075 -3.180 0.390 1.00 0.00 H new ATOM 0 HA VAL A 56 -6.301 -1.650 1.528 1.00 0.00 H new ATOM 0 HB VAL A 56 -5.375 -4.523 1.927 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -7.451 -4.825 3.212 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -6.364 -3.645 3.981 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -7.787 -3.083 3.073 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -7.462 -5.097 0.758 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -7.798 -3.366 0.515 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -6.382 -4.116 -0.261 1.00 0.00 H new ATOM 858 N MET A 57 -5.445 -1.396 3.901 1.00 0.00 N ATOM 859 CA MET A 57 -4.835 -1.012 5.168 1.00 0.00 C ATOM 860 C MET A 57 -5.880 -0.943 6.276 1.00 0.00 C ATOM 861 O MET A 57 -6.823 -0.157 6.205 1.00 0.00 O ATOM 862 CB MET A 57 -4.131 0.340 5.031 1.00 0.00 C ATOM 863 CG MET A 57 -3.267 0.699 6.228 1.00 0.00 C ATOM 864 SD MET A 57 -4.224 1.382 7.596 1.00 0.00 S ATOM 865 CE MET A 57 -3.942 3.136 7.364 1.00 0.00 C ATOM 0 H MET A 57 -6.423 -1.122 3.803 1.00 0.00 H new ATOM 0 HA MET A 57 -4.100 -1.772 5.433 1.00 0.00 H new ATOM 0 HB2 MET A 57 -3.510 0.328 4.135 1.00 0.00 H new ATOM 0 HB3 MET A 57 -4.881 1.118 4.888 1.00 0.00 H new ATOM 0 HG2 MET A 57 -2.737 -0.191 6.569 1.00 0.00 H new ATOM 0 HG3 MET A 57 -2.511 1.422 5.922 1.00 0.00 H new ATOM 0 HE1 MET A 57 -3.559 3.568 8.288 1.00 0.00 H new ATOM 0 HE2 MET A 57 -3.215 3.285 6.565 1.00 0.00 H new ATOM 0 HE3 MET A 57 -4.880 3.623 7.097 1.00 0.00 H new ATOM 875 N ASN A 58 -5.707 -1.773 7.300 1.00 0.00 N ATOM 876 CA ASN A 58 -6.638 -1.806 8.422 1.00 0.00 C ATOM 877 C ASN A 58 -8.078 -1.910 7.932 1.00 0.00 C ATOM 878 O ASN A 58 -8.968 -1.225 8.435 1.00 0.00 O ATOM 879 CB ASN A 58 -6.471 -0.555 9.288 1.00 0.00 C ATOM 880 CG ASN A 58 -7.355 -0.581 10.520 1.00 0.00 C ATOM 881 OD1 ASN A 58 -7.118 -1.349 11.452 1.00 0.00 O ATOM 882 ND2 ASN A 58 -8.382 0.262 10.528 1.00 0.00 N ATOM 0 H ASN A 58 -4.931 -2.431 7.376 1.00 0.00 H new ATOM 0 HA ASN A 58 -6.413 -2.688 9.022 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -5.429 -0.465 9.594 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -6.706 0.328 8.694 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -9.012 0.290 11.329 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -8.540 0.881 9.733 1.00 0.00 H new ATOM 889 N GLY A 59 -8.302 -2.775 6.947 1.00 0.00 N ATOM 890 CA GLY A 59 -9.636 -2.953 6.406 1.00 0.00 C ATOM 891 C GLY A 59 -10.008 -1.871 5.411 1.00 0.00 C ATOM 892 O GLY A 59 -10.623 -2.150 4.381 1.00 0.00 O ATOM 0 H GLY A 59 -7.583 -3.355 6.515 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -9.701 -3.927 5.920 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -10.358 -2.955 7.222 1.00 0.00 H new ATOM 896 N VAL A 60 -9.637 -0.634 5.719 1.00 0.00 N ATOM 897 CA VAL A 60 -9.936 0.494 4.844 1.00 0.00 C ATOM 898 C VAL A 60 -9.011 0.509 3.632 1.00 0.00 C ATOM 899 O VAL A 60 -7.789 0.588 3.768 1.00 0.00 O ATOM 900 CB VAL A 60 -9.804 1.835 5.594 1.00 0.00 C ATOM 901 CG1 VAL A 60 -10.042 3.001 4.645 1.00 0.00 C ATOM 902 CG2 VAL A 60 -10.770 1.885 6.767 1.00 0.00 C ATOM 0 H VAL A 60 -9.129 -0.386 6.568 1.00 0.00 H new ATOM 0 HA VAL A 60 -10.966 0.372 4.509 1.00 0.00 H new ATOM 0 HB VAL A 60 -8.790 1.917 5.985 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -9.945 3.940 5.190 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -9.307 2.971 3.841 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -11.045 2.928 4.223 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -10.664 2.838 7.285 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -11.792 1.783 6.402 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -10.548 1.070 7.456 1.00 0.00 H new ATOM 912 N THR A 61 -9.602 0.435 2.443 1.00 0.00 N ATOM 913 CA THR A 61 -8.833 0.440 1.205 1.00 0.00 C ATOM 914 C THR A 61 -8.854 1.815 0.550 1.00 0.00 C ATOM 915 O THR A 61 -9.876 2.501 0.557 1.00 0.00 O ATOM 916 CB THR A 61 -9.372 -0.602 0.206 1.00 0.00 C ATOM 917 OG1 THR A 61 -9.492 -1.878 0.845 1.00 0.00 O ATOM 918 CG2 THR A 61 -8.452 -0.719 -1.001 1.00 0.00 C ATOM 0 H THR A 61 -10.611 0.371 2.312 1.00 0.00 H new ATOM 0 HA THR A 61 -7.807 0.183 1.469 1.00 0.00 H new ATOM 0 HB THR A 61 -10.354 -0.273 -0.134 1.00 0.00 H new ATOM 0 HG1 THR A 61 -9.837 -2.534 0.204 1.00 0.00 H new ATOM 0 HG21 THR A 61 -8.852 -1.460 -1.693 1.00 0.00 H new ATOM 0 HG22 THR A 61 -8.385 0.247 -1.502 1.00 0.00 H new ATOM 0 HG23 THR A 61 -7.459 -1.027 -0.673 1.00 0.00 H new ATOM 926 N GLY A 62 -7.720 2.214 -0.018 1.00 0.00 N ATOM 927 CA GLY A 62 -7.631 3.506 -0.670 1.00 0.00 C ATOM 928 C GLY A 62 -6.395 3.634 -1.537 1.00 0.00 C ATOM 929 O GLY A 62 -5.389 2.962 -1.301 1.00 0.00 O ATOM 0 H GLY A 62 -6.861 1.664 -0.038 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -8.519 3.662 -1.283 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -7.624 4.291 0.086 1.00 0.00 H new ATOM 933 N LEU A 63 -6.467 4.497 -2.546 1.00 0.00 N ATOM 934 CA LEU A 63 -5.345 4.709 -3.453 1.00 0.00 C ATOM 935 C LEU A 63 -4.316 5.650 -2.835 1.00 0.00 C ATOM 936 O LEU A 63 -4.662 6.552 -2.072 1.00 0.00 O ATOM 937 CB LEU A 63 -5.840 5.281 -4.783 1.00 0.00 C ATOM 938 CG LEU A 63 -6.270 4.256 -5.835 1.00 0.00 C ATOM 939 CD1 LEU A 63 -7.742 3.910 -5.671 1.00 0.00 C ATOM 940 CD2 LEU A 63 -5.996 4.784 -7.235 1.00 0.00 C ATOM 0 H LEU A 63 -7.291 5.061 -2.756 1.00 0.00 H new ATOM 0 HA LEU A 63 -4.868 3.745 -3.633 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -6.684 5.940 -4.581 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -5.048 5.898 -5.208 1.00 0.00 H new ATOM 0 HG LEU A 63 -5.686 3.347 -5.691 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -8.031 3.180 -6.427 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -7.909 3.490 -4.679 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -8.343 4.812 -5.789 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -6.308 4.043 -7.971 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -6.554 5.707 -7.391 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -4.930 4.981 -7.347 1.00 0.00 H new ATOM 952 N PHE A 64 -3.047 5.435 -3.170 1.00 0.00 N ATOM 953 CA PHE A 64 -1.967 6.264 -2.649 1.00 0.00 C ATOM 954 C PHE A 64 -0.838 6.388 -3.666 1.00 0.00 C ATOM 955 O PHE A 64 -0.574 5.478 -4.454 1.00 0.00 O ATOM 956 CB PHE A 64 -1.429 5.676 -1.341 1.00 0.00 C ATOM 957 CG PHE A 64 -0.913 4.273 -1.484 1.00 0.00 C ATOM 958 CD1 PHE A 64 -1.772 3.190 -1.385 1.00 0.00 C ATOM 959 CD2 PHE A 64 0.433 4.036 -1.714 1.00 0.00 C ATOM 960 CE1 PHE A 64 -1.298 1.899 -1.515 1.00 0.00 C ATOM 961 CE2 PHE A 64 0.913 2.747 -1.846 1.00 0.00 C ATOM 962 CZ PHE A 64 0.046 1.676 -1.747 1.00 0.00 C ATOM 0 H PHE A 64 -2.742 4.693 -3.800 1.00 0.00 H new ATOM 0 HA PHE A 64 -2.368 7.259 -2.454 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -0.628 6.313 -0.968 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -2.221 5.689 -0.593 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -2.824 3.357 -1.204 1.00 0.00 H new ATOM 0 HD2 PHE A 64 1.115 4.869 -1.791 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -1.978 1.064 -1.435 1.00 0.00 H new ATOM 0 HE2 PHE A 64 1.964 2.577 -2.026 1.00 0.00 H new ATOM 0 HZ PHE A 64 0.418 0.667 -1.851 1.00 0.00 H new ATOM 972 N PRO A 65 -0.152 7.540 -3.651 1.00 0.00 N ATOM 973 CA PRO A 65 0.961 7.811 -4.566 1.00 0.00 C ATOM 974 C PRO A 65 2.188 6.964 -4.253 1.00 0.00 C ATOM 975 O PRO A 65 2.534 6.759 -3.090 1.00 0.00 O ATOM 976 CB PRO A 65 1.260 9.295 -4.330 1.00 0.00 C ATOM 977 CG PRO A 65 0.781 9.562 -2.947 1.00 0.00 C ATOM 978 CD PRO A 65 -0.410 8.667 -2.740 1.00 0.00 C ATOM 0 HA PRO A 65 0.708 7.572 -5.599 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.325 9.505 -4.427 1.00 0.00 H new ATOM 0 HB3 PRO A 65 0.744 9.923 -5.056 1.00 0.00 H new ATOM 0 HG2 PRO A 65 1.561 9.349 -2.216 1.00 0.00 H new ATOM 0 HG3 PRO A 65 0.507 10.610 -2.824 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -0.489 8.337 -1.704 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -1.342 9.176 -2.984 1.00 0.00 H new ATOM 986 N GLY A 66 2.847 6.474 -5.299 1.00 0.00 N ATOM 987 CA GLY A 66 4.030 5.654 -5.114 1.00 0.00 C ATOM 988 C GLY A 66 5.233 6.462 -4.671 1.00 0.00 C ATOM 989 O GLY A 66 6.298 5.908 -4.404 1.00 0.00 O ATOM 0 H GLY A 66 2.582 6.631 -6.272 1.00 0.00 H new ATOM 0 HA2 GLY A 66 3.821 4.883 -4.372 1.00 0.00 H new ATOM 0 HA3 GLY A 66 4.264 5.143 -6.048 1.00 0.00 H new ATOM 993 N ASN A 67 5.063 7.778 -4.597 1.00 0.00 N ATOM 994 CA ASN A 67 6.145 8.667 -4.186 1.00 0.00 C ATOM 995 C ASN A 67 6.259 8.718 -2.665 1.00 0.00 C ATOM 996 O ASN A 67 7.340 8.945 -2.122 1.00 0.00 O ATOM 997 CB ASN A 67 5.915 10.074 -4.739 1.00 0.00 C ATOM 998 CG ASN A 67 6.258 10.181 -6.213 1.00 0.00 C ATOM 999 OD1 ASN A 67 5.379 10.113 -7.073 1.00 0.00 O ATOM 1000 ND2 ASN A 67 7.542 10.346 -6.510 1.00 0.00 N ATOM 0 H ASN A 67 4.187 8.253 -4.816 1.00 0.00 H new ATOM 0 HA ASN A 67 7.078 8.274 -4.590 1.00 0.00 H new ATOM 0 HB2 ASN A 67 4.872 10.353 -4.591 1.00 0.00 H new ATOM 0 HB3 ASN A 67 6.519 10.786 -4.176 1.00 0.00 H new ATOM 0 HD21 ASN A 67 7.834 10.422 -7.484 1.00 0.00 H new ATOM 0 HD22 ASN A 67 8.236 10.397 -5.764 1.00 0.00 H new ATOM 1007 N TYR A 68 5.138 8.504 -1.986 1.00 0.00 N ATOM 1008 CA TYR A 68 5.112 8.529 -0.529 1.00 0.00 C ATOM 1009 C TYR A 68 5.375 7.138 0.044 1.00 0.00 C ATOM 1010 O TYR A 68 5.246 6.915 1.247 1.00 0.00 O ATOM 1011 CB TYR A 68 3.763 9.050 -0.030 1.00 0.00 C ATOM 1012 CG TYR A 68 3.583 10.540 -0.216 1.00 0.00 C ATOM 1013 CD1 TYR A 68 3.586 11.107 -1.484 1.00 0.00 C ATOM 1014 CD2 TYR A 68 3.413 11.380 0.877 1.00 0.00 C ATOM 1015 CE1 TYR A 68 3.423 12.468 -1.659 1.00 0.00 C ATOM 1016 CE2 TYR A 68 3.248 12.742 0.712 1.00 0.00 C ATOM 1017 CZ TYR A 68 3.254 13.281 -0.558 1.00 0.00 C ATOM 1018 OH TYR A 68 3.092 14.637 -0.725 1.00 0.00 O ATOM 0 H TYR A 68 4.236 8.311 -2.421 1.00 0.00 H new ATOM 0 HA TYR A 68 5.901 9.199 -0.189 1.00 0.00 H new ATOM 0 HB2 TYR A 68 2.964 8.528 -0.556 1.00 0.00 H new ATOM 0 HB3 TYR A 68 3.659 8.809 1.028 1.00 0.00 H new ATOM 0 HD1 TYR A 68 3.718 10.473 -2.348 1.00 0.00 H new ATOM 0 HD2 TYR A 68 3.410 10.962 1.873 1.00 0.00 H new ATOM 0 HE1 TYR A 68 3.428 12.892 -2.652 1.00 0.00 H new ATOM 0 HE2 TYR A 68 3.115 13.381 1.572 1.00 0.00 H new ATOM 0 HH TYR A 68 2.984 15.064 0.151 1.00 0.00 H new ATOM 1028 N VAL A 69 5.746 6.207 -0.828 1.00 0.00 N ATOM 1029 CA VAL A 69 6.031 4.839 -0.412 1.00 0.00 C ATOM 1030 C VAL A 69 7.302 4.316 -1.073 1.00 0.00 C ATOM 1031 O VAL A 69 7.835 4.937 -1.991 1.00 0.00 O ATOM 1032 CB VAL A 69 4.863 3.895 -0.752 1.00 0.00 C ATOM 1033 CG1 VAL A 69 3.688 4.140 0.184 1.00 0.00 C ATOM 1034 CG2 VAL A 69 4.443 4.068 -2.204 1.00 0.00 C ATOM 0 H VAL A 69 5.856 6.375 -1.828 1.00 0.00 H new ATOM 0 HA VAL A 69 6.170 4.859 0.669 1.00 0.00 H new ATOM 0 HB VAL A 69 5.198 2.867 -0.615 1.00 0.00 H new ATOM 0 HG11 VAL A 69 2.872 3.464 -0.072 1.00 0.00 H new ATOM 0 HG12 VAL A 69 3.999 3.961 1.213 1.00 0.00 H new ATOM 0 HG13 VAL A 69 3.350 5.171 0.082 1.00 0.00 H new ATOM 0 HG21 VAL A 69 3.617 3.393 -2.427 1.00 0.00 H new ATOM 0 HG22 VAL A 69 4.126 5.097 -2.371 1.00 0.00 H new ATOM 0 HG23 VAL A 69 5.285 3.838 -2.856 1.00 0.00 H new ATOM 1044 N GLU A 70 7.780 3.170 -0.598 1.00 0.00 N ATOM 1045 CA GLU A 70 8.989 2.564 -1.144 1.00 0.00 C ATOM 1046 C GLU A 70 8.844 1.048 -1.232 1.00 0.00 C ATOM 1047 O GLU A 70 8.133 0.433 -0.438 1.00 0.00 O ATOM 1048 CB GLU A 70 10.199 2.922 -0.279 1.00 0.00 C ATOM 1049 CG GLU A 70 10.863 4.232 -0.673 1.00 0.00 C ATOM 1050 CD GLU A 70 11.340 4.235 -2.111 1.00 0.00 C ATOM 1051 OE1 GLU A 70 11.716 3.155 -2.615 1.00 0.00 O ATOM 1052 OE2 GLU A 70 11.337 5.316 -2.736 1.00 0.00 O ATOM 0 H GLU A 70 7.350 2.643 0.162 1.00 0.00 H new ATOM 0 HA GLU A 70 9.141 2.956 -2.150 1.00 0.00 H new ATOM 0 HB2 GLU A 70 9.885 2.983 0.763 1.00 0.00 H new ATOM 0 HB3 GLU A 70 10.933 2.118 -0.345 1.00 0.00 H new ATOM 0 HG2 GLU A 70 10.158 5.051 -0.526 1.00 0.00 H new ATOM 0 HG3 GLU A 70 11.710 4.418 -0.013 1.00 0.00 H new ATOM 1059 N SER A 71 9.524 0.451 -2.207 1.00 0.00 N ATOM 1060 CA SER A 71 9.469 -0.994 -2.403 1.00 0.00 C ATOM 1061 C SER A 71 10.481 -1.703 -1.508 1.00 0.00 C ATOM 1062 O SER A 71 11.690 -1.552 -1.680 1.00 0.00 O ATOM 1063 CB SER A 71 9.737 -1.340 -3.868 1.00 0.00 C ATOM 1064 OG SER A 71 9.201 -2.610 -4.198 1.00 0.00 O ATOM 0 H SER A 71 10.119 0.945 -2.873 1.00 0.00 H new ATOM 0 HA SER A 71 8.470 -1.335 -2.132 1.00 0.00 H new ATOM 0 HB2 SER A 71 9.297 -0.578 -4.511 1.00 0.00 H new ATOM 0 HB3 SER A 71 10.811 -1.335 -4.056 1.00 0.00 H new ATOM 0 HG SER A 71 9.384 -2.807 -5.140 1.00 0.00 H new ATOM 1070 N ILE A 72 9.976 -2.475 -0.552 1.00 0.00 N ATOM 1071 CA ILE A 72 10.835 -3.210 0.370 1.00 0.00 C ATOM 1072 C ILE A 72 10.879 -4.693 0.017 1.00 0.00 C ATOM 1073 O ILE A 72 11.897 -5.357 0.211 1.00 0.00 O ATOM 1074 CB ILE A 72 10.359 -3.054 1.827 1.00 0.00 C ATOM 1075 CG1 ILE A 72 8.861 -3.348 1.931 1.00 0.00 C ATOM 1076 CG2 ILE A 72 10.666 -1.654 2.336 1.00 0.00 C ATOM 1077 CD1 ILE A 72 8.417 -3.733 3.326 1.00 0.00 C ATOM 0 H ILE A 72 8.977 -2.608 -0.395 1.00 0.00 H new ATOM 0 HA ILE A 72 11.835 -2.787 0.275 1.00 0.00 H new ATOM 0 HB ILE A 72 10.895 -3.772 2.448 1.00 0.00 H new ATOM 0 HG12 ILE A 72 8.303 -2.468 1.610 1.00 0.00 H new ATOM 0 HG13 ILE A 72 8.608 -4.154 1.242 1.00 0.00 H new ATOM 0 HG21 ILE A 72 10.324 -1.558 3.367 1.00 0.00 H new ATOM 0 HG22 ILE A 72 11.741 -1.479 2.293 1.00 0.00 H new ATOM 0 HG23 ILE A 72 10.153 -0.920 1.714 1.00 0.00 H new ATOM 0 HD11 ILE A 72 7.344 -3.927 3.326 1.00 0.00 H new ATOM 0 HD12 ILE A 72 8.948 -4.631 3.642 1.00 0.00 H new ATOM 0 HD13 ILE A 72 8.638 -2.919 4.016 1.00 0.00 H new