USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 462 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 Single : A 1 TRP N :NH3+ 142:sc= 0.0974 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0509) USER MOD Single : A 18 LYS NZ :NH3+ 166:sc= 0.027 (180deg=-0.0865) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -135:sc= 0.698 USER MOD Single : A 24 TYR OH : rot 30:sc= -0.0715 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc=-0.00229 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -118:sc= -0.25 (180deg=-1.76!) USER MOD Single : A 38 SER OG : rot 70:sc= 1.22 USER MOD Single : A 40 CYS SG : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= 1.83 K(o=1.8,f=-7.7!) USER MOD Single : A 45 ASN : amide:sc= 0.997 K(o=1,f=-2.5!) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 143:sc= 0.656 (180deg=-0.119) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 12.327 -12.941 3.273 1.00 0.00 N ATOM 2 CA TRP A 1 11.872 -11.858 2.451 1.00 0.00 C ATOM 3 C TRP A 1 13.055 -10.905 2.267 1.00 0.00 C ATOM 4 O TRP A 1 13.922 -10.774 3.128 1.00 0.00 O ATOM 5 CB TRP A 1 10.599 -11.162 3.073 1.00 0.00 C ATOM 6 CG TRP A 1 10.089 -9.910 2.379 1.00 0.00 C ATOM 7 CD1 TRP A 1 9.275 -9.756 1.289 1.00 0.00 C ATOM 8 CD2 TRP A 1 10.471 -8.592 2.789 1.00 0.00 C ATOM 9 NE1 TRP A 1 9.141 -8.438 0.977 1.00 0.00 N ATOM 10 CE2 TRP A 1 9.886 -7.703 1.870 1.00 0.00 C ATOM 11 CE3 TRP A 1 11.247 -8.131 3.853 1.00 0.00 C ATOM 12 CZ2 TRP A 1 10.075 -6.343 1.992 1.00 0.00 C ATOM 13 CZ3 TRP A 1 11.387 -6.746 4.005 1.00 0.00 C ATOM 14 CH2 TRP A 1 10.818 -5.861 3.078 1.00 0.00 C ATOM 0 H1 TRP A 1 11.569 -13.223 3.927 1.00 0.00 H new ATOM 0 H2 TRP A 1 12.584 -13.749 2.671 1.00 0.00 H new ATOM 0 H3 TRP A 1 13.159 -12.637 3.818 1.00 0.00 H new ATOM 0 HA TRP A 1 11.544 -12.214 1.474 1.00 0.00 H new ATOM 0 HB2 TRP A 1 9.790 -11.892 3.093 1.00 0.00 H new ATOM 0 HB3 TRP A 1 10.824 -10.907 4.109 1.00 0.00 H new ATOM 0 HD1 TRP A 1 8.805 -10.567 0.752 1.00 0.00 H new ATOM 0 HE1 TRP A 1 8.583 -8.060 0.211 1.00 0.00 H new ATOM 0 HE3 TRP A 1 11.723 -8.819 4.536 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 9.658 -5.662 1.265 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 11.940 -6.355 4.846 1.00 0.00 H new ATOM 0 HH2 TRP A 1 10.954 -4.797 3.202 1.00 0.00 H new ATOM 25 N GLN A 2 13.054 -10.198 1.111 1.00 0.00 N ATOM 26 CA GLN A 2 13.929 -9.130 0.629 1.00 0.00 C ATOM 27 C GLN A 2 12.898 -8.393 -0.217 1.00 0.00 C ATOM 28 O GLN A 2 12.008 -9.106 -0.686 1.00 0.00 O ATOM 29 CB GLN A 2 15.169 -9.639 -0.179 1.00 0.00 C ATOM 30 CG GLN A 2 16.306 -10.196 0.726 1.00 0.00 C ATOM 31 CD GLN A 2 17.533 -10.660 -0.074 1.00 0.00 C ATOM 32 OE1 GLN A 2 17.538 -10.777 -1.290 1.00 0.00 O ATOM 33 NE2 GLN A 2 18.656 -10.948 0.622 1.00 0.00 N ATOM 0 H GLN A 2 12.340 -10.400 0.411 1.00 0.00 H new ATOM 0 HA GLN A 2 14.428 -8.538 1.396 1.00 0.00 H new ATOM 0 HB2 GLN A 2 14.849 -10.419 -0.870 1.00 0.00 H new ATOM 0 HB3 GLN A 2 15.562 -8.821 -0.782 1.00 0.00 H new ATOM 0 HG2 GLN A 2 16.610 -9.425 1.434 1.00 0.00 H new ATOM 0 HG3 GLN A 2 15.922 -11.032 1.310 1.00 0.00 H new ATOM 0 HE21 GLN A 2 18.665 -10.854 1.638 1.00 0.00 H new ATOM 0 HE22 GLN A 2 19.494 -11.259 0.131 1.00 0.00 H new ATOM 42 N PRO A 3 12.889 -7.061 -0.443 1.00 0.00 N ATOM 43 CA PRO A 3 11.713 -6.352 -0.943 1.00 0.00 C ATOM 44 C PRO A 3 11.555 -6.307 -2.491 1.00 0.00 C ATOM 45 O PRO A 3 12.454 -5.800 -3.167 1.00 0.00 O ATOM 46 CB PRO A 3 11.882 -4.958 -0.333 1.00 0.00 C ATOM 47 CG PRO A 3 13.403 -4.749 -0.330 1.00 0.00 C ATOM 48 CD PRO A 3 13.905 -6.140 0.056 1.00 0.00 C ATOM 0 HA PRO A 3 10.795 -6.865 -0.657 1.00 0.00 H new ATOM 0 HB2 PRO A 3 11.374 -4.197 -0.925 1.00 0.00 H new ATOM 0 HB3 PRO A 3 11.468 -4.908 0.674 1.00 0.00 H new ATOM 0 HG2 PRO A 3 13.775 -4.435 -1.305 1.00 0.00 H new ATOM 0 HG3 PRO A 3 13.711 -3.989 0.388 1.00 0.00 H new ATOM 0 HD2 PRO A 3 14.878 -6.346 -0.390 1.00 0.00 H new ATOM 0 HD3 PRO A 3 14.024 -6.231 1.136 1.00 0.00 H new ATOM 56 N PRO A 4 10.453 -6.875 -3.056 1.00 0.00 N ATOM 57 CA PRO A 4 10.123 -6.911 -4.490 1.00 0.00 C ATOM 58 C PRO A 4 9.589 -5.575 -5.064 1.00 0.00 C ATOM 59 O PRO A 4 10.383 -4.644 -5.191 1.00 0.00 O ATOM 60 CB PRO A 4 9.129 -8.106 -4.616 1.00 0.00 C ATOM 61 CG PRO A 4 9.371 -8.907 -3.333 1.00 0.00 C ATOM 62 CD PRO A 4 9.597 -7.789 -2.310 1.00 0.00 C ATOM 0 HA PRO A 4 11.013 -7.053 -5.104 1.00 0.00 H new ATOM 0 HB2 PRO A 4 8.097 -7.764 -4.687 1.00 0.00 H new ATOM 0 HB3 PRO A 4 9.329 -8.703 -5.506 1.00 0.00 H new ATOM 0 HG2 PRO A 4 8.517 -9.533 -3.074 1.00 0.00 H new ATOM 0 HG3 PRO A 4 10.235 -9.566 -3.418 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.662 -7.318 -2.005 1.00 0.00 H new ATOM 0 HD3 PRO A 4 10.080 -8.155 -1.404 1.00 0.00 H new ATOM 70 N TRP A 5 8.269 -5.471 -5.448 1.00 0.00 N ATOM 71 CA TRP A 5 7.611 -4.284 -6.036 1.00 0.00 C ATOM 72 C TRP A 5 7.013 -3.287 -5.053 1.00 0.00 C ATOM 73 O TRP A 5 7.489 -2.163 -4.902 1.00 0.00 O ATOM 74 CB TRP A 5 6.579 -4.529 -7.216 1.00 0.00 C ATOM 75 CG TRP A 5 5.488 -5.616 -7.218 1.00 0.00 C ATOM 76 CD1 TRP A 5 5.659 -6.889 -7.676 1.00 0.00 C ATOM 77 CD2 TRP A 5 4.046 -5.447 -7.097 1.00 0.00 C ATOM 78 NE1 TRP A 5 4.435 -7.514 -7.852 1.00 0.00 N ATOM 79 CE2 TRP A 5 3.436 -6.635 -7.553 1.00 0.00 C ATOM 80 CE3 TRP A 5 3.246 -4.433 -6.579 1.00 0.00 C ATOM 81 CZ2 TRP A 5 2.049 -6.808 -7.513 1.00 0.00 C ATOM 82 CZ3 TRP A 5 1.874 -4.607 -6.508 1.00 0.00 C ATOM 83 CH2 TRP A 5 1.274 -5.777 -6.957 1.00 0.00 C ATOM 0 H TRP A 5 7.623 -6.254 -5.345 1.00 0.00 H new ATOM 0 HA TRP A 5 8.499 -3.835 -6.481 1.00 0.00 H new ATOM 0 HB2 TRP A 5 6.060 -3.582 -7.362 1.00 0.00 H new ATOM 0 HB3 TRP A 5 7.179 -4.704 -8.109 1.00 0.00 H new ATOM 0 HD1 TRP A 5 6.617 -7.347 -7.874 1.00 0.00 H new ATOM 0 HE1 TRP A 5 4.302 -8.478 -8.157 1.00 0.00 H new ATOM 0 HE3 TRP A 5 3.694 -3.513 -6.233 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 1.588 -7.706 -7.897 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 1.260 -3.820 -6.097 1.00 0.00 H new ATOM 0 HH2 TRP A 5 0.203 -5.895 -6.878 1.00 0.00 H new ATOM 94 N TYR A 6 5.903 -3.727 -4.402 1.00 0.00 N ATOM 95 CA TYR A 6 4.912 -3.134 -3.480 1.00 0.00 C ATOM 96 C TYR A 6 5.377 -2.054 -2.539 1.00 0.00 C ATOM 97 O TYR A 6 4.891 -0.930 -2.547 1.00 0.00 O ATOM 98 CB TYR A 6 4.157 -4.278 -2.698 1.00 0.00 C ATOM 99 CG TYR A 6 4.310 -5.634 -3.338 1.00 0.00 C ATOM 100 CD1 TYR A 6 5.433 -6.430 -3.049 1.00 0.00 C ATOM 101 CD2 TYR A 6 3.297 -6.180 -4.126 1.00 0.00 C ATOM 102 CE1 TYR A 6 5.498 -7.743 -3.568 1.00 0.00 C ATOM 103 CE2 TYR A 6 3.361 -7.491 -4.623 1.00 0.00 C ATOM 104 CZ TYR A 6 4.482 -8.263 -4.360 1.00 0.00 C ATOM 105 OH TYR A 6 4.577 -9.586 -4.835 1.00 0.00 O ATOM 0 H TYR A 6 5.642 -4.702 -4.551 1.00 0.00 H new ATOM 0 HA TYR A 6 4.242 -2.587 -4.144 1.00 0.00 H new ATOM 0 HB2 TYR A 6 4.534 -4.321 -1.676 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.097 -4.030 -2.637 1.00 0.00 H new ATOM 0 HD1 TYR A 6 6.235 -6.043 -2.438 1.00 0.00 H new ATOM 0 HD2 TYR A 6 2.435 -5.574 -4.362 1.00 0.00 H new ATOM 0 HE1 TYR A 6 6.358 -8.357 -3.344 1.00 0.00 H new ATOM 0 HE2 TYR A 6 2.545 -7.894 -5.204 1.00 0.00 H new ATOM 0 HH TYR A 6 3.786 -9.798 -5.373 1.00 0.00 H new ATOM 115 N CYS A 7 6.406 -2.360 -1.738 1.00 0.00 N ATOM 116 CA CYS A 7 7.078 -1.566 -0.737 1.00 0.00 C ATOM 117 C CYS A 7 7.613 -0.234 -1.241 1.00 0.00 C ATOM 118 O CYS A 7 7.505 0.791 -0.581 1.00 0.00 O ATOM 119 CB CYS A 7 8.221 -2.398 -0.064 1.00 0.00 C ATOM 120 SG CYS A 7 7.918 -4.191 -0.208 1.00 0.00 S ATOM 0 H CYS A 7 6.828 -3.287 -1.795 1.00 0.00 H new ATOM 0 HA CYS A 7 6.316 -1.311 -0.001 1.00 0.00 H new ATOM 0 HB2 CYS A 7 9.175 -2.151 -0.530 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.300 -2.125 0.988 1.00 0.00 H new ATOM 125 N LYS A 8 8.161 -0.290 -2.480 1.00 0.00 N ATOM 126 CA LYS A 8 8.784 0.783 -3.215 1.00 0.00 C ATOM 127 C LYS A 8 7.852 1.283 -4.338 1.00 0.00 C ATOM 128 O LYS A 8 8.292 1.964 -5.263 1.00 0.00 O ATOM 129 CB LYS A 8 10.052 0.153 -3.879 1.00 0.00 C ATOM 130 CG LYS A 8 11.051 -0.481 -2.886 1.00 0.00 C ATOM 131 CD LYS A 8 11.655 -1.811 -3.377 1.00 0.00 C ATOM 132 CE LYS A 8 12.546 -1.715 -4.622 1.00 0.00 C ATOM 133 NZ LYS A 8 13.715 -0.841 -4.362 1.00 0.00 N ATOM 0 H LYS A 8 8.167 -1.161 -3.011 1.00 0.00 H new ATOM 0 HA LYS A 8 9.014 1.623 -2.559 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.733 -0.610 -4.589 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.568 0.925 -4.450 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.859 0.226 -2.696 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.546 -0.651 -1.935 1.00 0.00 H new ATOM 0 HD2 LYS A 8 12.240 -2.245 -2.566 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.840 -2.503 -3.588 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.886 -2.710 -4.910 1.00 0.00 H new ATOM 0 HE3 LYS A 8 11.969 -1.321 -5.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 14.366 -0.882 -5.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.393 0.138 -4.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.207 -1.165 -3.505 1.00 0.00 H new ATOM 147 N GLU A 9 6.538 0.903 -4.333 1.00 0.00 N ATOM 148 CA GLU A 9 5.607 1.171 -5.428 1.00 0.00 C ATOM 149 C GLU A 9 4.816 2.473 -5.221 1.00 0.00 C ATOM 150 O GLU A 9 4.272 2.632 -4.124 1.00 0.00 O ATOM 151 CB GLU A 9 4.661 -0.017 -5.631 1.00 0.00 C ATOM 152 CG GLU A 9 3.906 -0.030 -6.977 1.00 0.00 C ATOM 153 CD GLU A 9 4.755 -0.604 -8.127 1.00 0.00 C ATOM 154 OE1 GLU A 9 5.638 0.124 -8.656 1.00 0.00 O ATOM 155 OE2 GLU A 9 4.493 -1.778 -8.502 1.00 0.00 O ATOM 0 H GLU A 9 6.112 0.400 -3.555 1.00 0.00 H new ATOM 0 HA GLU A 9 6.202 1.305 -6.331 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.237 -0.939 -5.546 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.930 -0.022 -4.822 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.996 -0.620 -6.873 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.601 0.986 -7.228 1.00 0.00 H new ATOM 162 N PRO A 10 4.664 3.406 -6.197 1.00 0.00 N ATOM 163 CA PRO A 10 4.184 4.763 -5.962 1.00 0.00 C ATOM 164 C PRO A 10 2.727 4.914 -5.501 1.00 0.00 C ATOM 165 O PRO A 10 1.807 4.514 -6.210 1.00 0.00 O ATOM 166 CB PRO A 10 4.433 5.509 -7.298 1.00 0.00 C ATOM 167 CG PRO A 10 5.579 4.725 -7.927 1.00 0.00 C ATOM 168 CD PRO A 10 5.219 3.294 -7.540 1.00 0.00 C ATOM 0 HA PRO A 10 4.725 5.176 -5.111 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.547 5.505 -7.932 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.702 6.552 -7.132 1.00 0.00 H new ATOM 0 HG2 PRO A 10 5.622 4.859 -9.008 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.548 5.026 -7.529 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.496 2.866 -8.234 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.096 2.647 -7.554 1.00 0.00 H new ATOM 176 N VAL A 11 2.508 5.562 -4.326 1.00 0.00 N ATOM 177 CA VAL A 11 1.198 5.884 -3.754 1.00 0.00 C ATOM 178 C VAL A 11 0.504 7.017 -4.524 1.00 0.00 C ATOM 179 O VAL A 11 1.118 8.013 -4.905 1.00 0.00 O ATOM 180 CB VAL A 11 1.232 6.099 -2.247 1.00 0.00 C ATOM 181 CG1 VAL A 11 2.171 7.259 -1.821 1.00 0.00 C ATOM 182 CG2 VAL A 11 -0.220 6.267 -1.742 1.00 0.00 C ATOM 0 H VAL A 11 3.278 5.882 -3.738 1.00 0.00 H new ATOM 0 HA VAL A 11 0.575 4.999 -3.885 1.00 0.00 H new ATOM 0 HB VAL A 11 1.669 5.222 -1.770 1.00 0.00 H new ATOM 0 HG11 VAL A 11 2.152 7.363 -0.736 1.00 0.00 H new ATOM 0 HG12 VAL A 11 3.188 7.042 -2.147 1.00 0.00 H new ATOM 0 HG13 VAL A 11 1.833 8.188 -2.280 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -0.214 6.422 -0.663 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -0.678 7.128 -2.230 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -0.793 5.370 -1.977 1.00 0.00 H new ATOM 192 N ARG A 12 -0.791 6.792 -4.846 1.00 0.00 N ATOM 193 CA ARG A 12 -1.607 7.582 -5.755 1.00 0.00 C ATOM 194 C ARG A 12 -3.084 7.642 -5.336 1.00 0.00 C ATOM 195 O ARG A 12 -3.638 6.551 -5.224 1.00 0.00 O ATOM 196 CB ARG A 12 -1.582 6.811 -7.074 1.00 0.00 C ATOM 197 CG ARG A 12 -0.331 7.098 -7.900 1.00 0.00 C ATOM 198 CD ARG A 12 -0.532 8.085 -9.038 1.00 0.00 C ATOM 199 NE ARG A 12 -0.529 9.456 -8.413 1.00 0.00 N ATOM 200 CZ ARG A 12 -1.505 10.354 -8.580 1.00 0.00 C ATOM 201 NH1 ARG A 12 -2.642 10.069 -9.194 1.00 0.00 N ATOM 202 NH2 ARG A 12 -1.342 11.593 -8.140 1.00 0.00 N ATOM 0 H ARG A 12 -1.309 6.008 -4.449 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.219 8.600 -5.790 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.638 5.742 -6.867 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.465 7.069 -7.658 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.445 7.482 -7.237 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.038 6.159 -8.313 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.263 7.993 -9.778 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.472 7.896 -9.556 1.00 0.00 H new ATOM 0 HE ARG A 12 0.265 9.714 -7.827 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.801 9.131 -9.563 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.359 10.787 -9.298 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.474 11.859 -7.675 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.085 12.281 -8.266 1.00 0.00 H new ATOM 216 N ILE A 13 -3.800 8.807 -5.121 1.00 0.00 N ATOM 217 CA ILE A 13 -5.241 8.816 -4.766 1.00 0.00 C ATOM 218 C ILE A 13 -6.202 8.827 -5.952 1.00 0.00 C ATOM 219 O ILE A 13 -7.269 8.203 -5.917 1.00 0.00 O ATOM 220 CB ILE A 13 -5.641 9.836 -3.693 1.00 0.00 C ATOM 221 CG1 ILE A 13 -6.838 9.276 -2.906 1.00 0.00 C ATOM 222 CG2 ILE A 13 -5.978 11.239 -4.206 1.00 0.00 C ATOM 223 CD1 ILE A 13 -7.266 10.017 -1.631 1.00 0.00 C ATOM 0 H ILE A 13 -3.388 9.738 -5.191 1.00 0.00 H new ATOM 0 HA ILE A 13 -5.359 7.837 -4.301 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.759 9.971 -3.067 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -7.695 9.244 -3.578 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.607 8.246 -2.634 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -6.247 11.879 -3.366 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -5.111 11.657 -4.718 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.816 11.181 -4.900 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -8.120 9.509 -1.184 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -6.439 10.028 -0.922 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -7.543 11.041 -1.881 1.00 0.00 H new ATOM 235 N GLY A 14 -5.809 9.527 -7.047 1.00 0.00 N ATOM 236 CA GLY A 14 -6.584 9.534 -8.290 1.00 0.00 C ATOM 237 C GLY A 14 -7.529 10.684 -8.510 1.00 0.00 C ATOM 238 O GLY A 14 -7.307 11.460 -9.430 1.00 0.00 O ATOM 0 H GLY A 14 -4.959 10.090 -7.083 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.883 9.510 -9.124 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.162 8.611 -8.332 1.00 0.00 H new ATOM 285 N LYS A 18 -14.851 8.126 -5.430 1.00 0.00 N ATOM 286 CA LYS A 18 -15.065 8.491 -4.042 1.00 0.00 C ATOM 287 C LYS A 18 -13.677 8.357 -3.464 1.00 0.00 C ATOM 288 O LYS A 18 -12.690 8.463 -4.185 1.00 0.00 O ATOM 289 CB LYS A 18 -16.139 7.526 -3.412 1.00 0.00 C ATOM 290 CG LYS A 18 -16.507 7.606 -1.906 1.00 0.00 C ATOM 291 CD LYS A 18 -16.833 9.032 -1.412 1.00 0.00 C ATOM 292 CE LYS A 18 -16.904 9.175 0.116 1.00 0.00 C ATOM 293 NZ LYS A 18 -15.561 8.966 0.705 1.00 0.00 N ATOM 0 HA LYS A 18 -15.468 9.487 -3.860 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -17.063 7.668 -3.973 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -15.803 6.507 -3.604 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -17.367 6.963 -1.718 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -15.678 7.210 -1.319 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -16.076 9.717 -1.794 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -17.787 9.341 -1.838 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -17.277 10.165 0.380 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -17.607 8.450 0.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -15.561 9.292 1.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -15.322 7.954 0.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -14.856 9.505 0.162 1.00 0.00 H new ATOM 307 N GLN A 19 -13.547 8.070 -2.164 1.00 0.00 N ATOM 308 CA GLN A 19 -12.309 7.732 -1.516 1.00 0.00 C ATOM 309 C GLN A 19 -12.708 6.512 -0.686 1.00 0.00 C ATOM 310 O GLN A 19 -13.515 6.609 0.235 1.00 0.00 O ATOM 311 CB GLN A 19 -11.660 8.894 -0.682 1.00 0.00 C ATOM 312 CG GLN A 19 -10.995 10.052 -1.462 1.00 0.00 C ATOM 313 CD GLN A 19 -11.967 11.054 -2.094 1.00 0.00 C ATOM 314 OE1 GLN A 19 -12.845 11.628 -1.469 1.00 0.00 O ATOM 315 NE2 GLN A 19 -11.825 11.340 -3.402 1.00 0.00 N ATOM 0 H GLN A 19 -14.341 8.071 -1.524 1.00 0.00 H new ATOM 0 HA GLN A 19 -11.504 7.531 -2.223 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -12.433 9.320 -0.042 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -10.908 8.456 -0.025 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -10.331 10.591 -0.786 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -10.372 9.628 -2.249 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -11.100 10.876 -3.950 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -12.442 12.021 -3.845 1.00 0.00 H new ATOM 324 N PHE A 20 -12.177 5.308 -1.011 1.00 0.00 N ATOM 325 CA PHE A 20 -12.453 4.047 -0.310 1.00 0.00 C ATOM 326 C PHE A 20 -11.204 3.675 0.503 1.00 0.00 C ATOM 327 O PHE A 20 -10.104 3.871 -0.003 1.00 0.00 O ATOM 328 CB PHE A 20 -12.738 2.900 -1.338 1.00 0.00 C ATOM 329 CG PHE A 20 -13.784 3.258 -2.377 1.00 0.00 C ATOM 330 CD1 PHE A 20 -15.100 3.594 -1.999 1.00 0.00 C ATOM 331 CD2 PHE A 20 -13.484 3.204 -3.761 1.00 0.00 C ATOM 332 CE1 PHE A 20 -16.084 3.858 -2.967 1.00 0.00 C ATOM 333 CE2 PHE A 20 -14.465 3.468 -4.727 1.00 0.00 C ATOM 334 CZ PHE A 20 -15.768 3.790 -4.330 1.00 0.00 C ATOM 0 H PHE A 20 -11.529 5.193 -1.790 1.00 0.00 H new ATOM 0 HA PHE A 20 -13.325 4.170 0.333 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -11.809 2.640 -1.845 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.065 2.012 -0.797 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -15.355 3.649 -0.951 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -12.482 2.955 -4.077 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -17.087 4.114 -2.659 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -14.216 3.423 -5.777 1.00 0.00 H new ATOM 0 HZ PHE A 20 -16.528 3.985 -5.072 1.00 0.00 H new ATOM 344 N SER A 21 -11.299 3.117 1.753 1.00 0.00 N ATOM 345 CA SER A 21 -10.150 2.791 2.640 1.00 0.00 C ATOM 346 C SER A 21 -9.183 1.677 2.182 1.00 0.00 C ATOM 347 O SER A 21 -9.559 0.532 1.928 1.00 0.00 O ATOM 348 CB SER A 21 -10.599 2.508 4.118 1.00 0.00 C ATOM 349 OG SER A 21 -9.559 2.796 5.067 1.00 0.00 O ATOM 0 H SER A 21 -12.198 2.880 2.172 1.00 0.00 H new ATOM 0 HA SER A 21 -9.568 3.710 2.575 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.477 3.110 4.350 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.895 1.463 4.212 1.00 0.00 H new ATOM 0 HG SER A 21 -9.882 2.608 5.973 1.00 0.00 H new ATOM 355 N SER A 22 -7.881 2.064 2.073 1.00 0.00 N ATOM 356 CA SER A 22 -6.719 1.285 1.650 1.00 0.00 C ATOM 357 C SER A 22 -5.683 1.267 2.785 1.00 0.00 C ATOM 358 O SER A 22 -5.862 1.811 3.870 1.00 0.00 O ATOM 359 CB SER A 22 -6.134 1.927 0.308 1.00 0.00 C ATOM 360 OG SER A 22 -4.730 1.818 0.067 1.00 0.00 O ATOM 0 H SER A 22 -7.611 3.020 2.304 1.00 0.00 H new ATOM 0 HA SER A 22 -6.993 0.251 1.439 1.00 0.00 H new ATOM 0 HB2 SER A 22 -6.653 1.470 -0.534 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.392 2.986 0.305 1.00 0.00 H new ATOM 0 HG SER A 22 -4.383 2.682 -0.239 1.00 0.00 H new ATOM 366 N PHE A 23 -4.519 0.654 2.487 1.00 0.00 N ATOM 367 CA PHE A 23 -3.275 0.607 3.233 1.00 0.00 C ATOM 368 C PHE A 23 -2.193 0.581 2.160 1.00 0.00 C ATOM 369 O PHE A 23 -2.382 -0.102 1.156 1.00 0.00 O ATOM 370 CB PHE A 23 -3.097 -0.625 4.203 1.00 0.00 C ATOM 371 CG PHE A 23 -3.823 -0.369 5.501 1.00 0.00 C ATOM 372 CD1 PHE A 23 -5.203 -0.621 5.619 1.00 0.00 C ATOM 373 CD2 PHE A 23 -3.142 0.158 6.615 1.00 0.00 C ATOM 374 CE1 PHE A 23 -5.900 -0.311 6.797 1.00 0.00 C ATOM 375 CE2 PHE A 23 -3.824 0.466 7.799 1.00 0.00 C ATOM 376 CZ PHE A 23 -5.210 0.246 7.884 1.00 0.00 C ATOM 0 H PHE A 23 -4.434 0.126 1.619 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.237 1.462 3.907 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.485 -1.528 3.732 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.038 -0.796 4.397 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.735 -1.061 4.788 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.077 0.327 6.556 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -6.961 -0.500 6.866 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.287 0.871 8.644 1.00 0.00 H new ATOM 0 HZ PHE A 23 -5.744 0.506 8.786 1.00 0.00 H new ATOM 386 N TYR A 24 -1.041 1.275 2.350 1.00 0.00 N ATOM 387 CA TYR A 24 0.128 1.192 1.472 1.00 0.00 C ATOM 388 C TYR A 24 1.328 0.808 2.339 1.00 0.00 C ATOM 389 O TYR A 24 1.401 1.177 3.508 1.00 0.00 O ATOM 390 CB TYR A 24 0.348 2.462 0.562 1.00 0.00 C ATOM 391 CG TYR A 24 1.003 3.689 1.188 1.00 0.00 C ATOM 392 CD1 TYR A 24 0.238 4.676 1.835 1.00 0.00 C ATOM 393 CD2 TYR A 24 2.402 3.873 1.106 1.00 0.00 C ATOM 394 CE1 TYR A 24 0.843 5.834 2.361 1.00 0.00 C ATOM 395 CE2 TYR A 24 3.020 5.005 1.677 1.00 0.00 C ATOM 396 CZ TYR A 24 2.234 5.996 2.277 1.00 0.00 C ATOM 397 OH TYR A 24 2.853 7.154 2.792 1.00 0.00 O ATOM 0 H TYR A 24 -0.909 1.915 3.133 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.032 0.416 0.723 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.954 2.159 -0.292 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.624 2.765 0.172 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -0.830 4.544 1.930 1.00 0.00 H new ATOM 0 HD2 TYR A 24 3.007 3.136 0.599 1.00 0.00 H new ATOM 0 HE1 TYR A 24 0.237 6.596 2.828 1.00 0.00 H new ATOM 0 HE2 TYR A 24 4.095 5.107 1.651 1.00 0.00 H new ATOM 0 HH TYR A 24 2.331 7.495 3.548 1.00 0.00 H new ATOM 407 N PHE A 25 2.341 0.066 1.808 1.00 0.00 N ATOM 408 CA PHE A 25 3.551 -0.246 2.569 1.00 0.00 C ATOM 409 C PHE A 25 4.535 0.838 2.162 1.00 0.00 C ATOM 410 O PHE A 25 4.734 1.119 0.978 1.00 0.00 O ATOM 411 CB PHE A 25 4.060 -1.716 2.394 1.00 0.00 C ATOM 412 CG PHE A 25 4.947 -2.175 3.529 1.00 0.00 C ATOM 413 CD1 PHE A 25 6.313 -1.829 3.606 1.00 0.00 C ATOM 414 CD2 PHE A 25 4.445 -3.076 4.487 1.00 0.00 C ATOM 415 CE1 PHE A 25 7.116 -2.368 4.623 1.00 0.00 C ATOM 416 CE2 PHE A 25 5.213 -3.543 5.547 1.00 0.00 C ATOM 417 CZ PHE A 25 6.559 -3.185 5.611 1.00 0.00 C ATOM 0 H PHE A 25 2.329 -0.317 0.863 1.00 0.00 H new ATOM 0 HA PHE A 25 3.377 -0.231 3.645 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.202 -2.385 2.318 1.00 0.00 H new ATOM 0 HB3 PHE A 25 4.610 -1.795 1.456 1.00 0.00 H new ATOM 0 HD1 PHE A 25 6.740 -1.150 2.883 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.424 -3.417 4.395 1.00 0.00 H new ATOM 0 HE1 PHE A 25 8.174 -2.150 4.642 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.775 -4.172 6.308 1.00 0.00 H new ATOM 0 HZ PHE A 25 7.173 -3.540 6.426 1.00 0.00 H new ATOM 427 N LYS A 26 5.082 1.526 3.183 1.00 0.00 N ATOM 428 CA LYS A 26 5.953 2.647 3.055 1.00 0.00 C ATOM 429 C LYS A 26 7.379 2.182 3.246 1.00 0.00 C ATOM 430 O LYS A 26 7.775 1.761 4.335 1.00 0.00 O ATOM 431 CB LYS A 26 5.491 3.632 4.117 1.00 0.00 C ATOM 432 CG LYS A 26 6.312 4.869 4.415 1.00 0.00 C ATOM 433 CD LYS A 26 6.374 6.035 3.437 1.00 0.00 C ATOM 434 CE LYS A 26 7.222 5.793 2.204 1.00 0.00 C ATOM 435 NZ LYS A 26 7.011 6.850 1.193 1.00 0.00 N ATOM 0 H LYS A 26 4.902 1.280 4.156 1.00 0.00 H new ATOM 0 HA LYS A 26 5.923 3.125 2.076 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.492 3.966 3.836 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.390 3.078 5.050 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.951 5.269 5.363 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.337 4.537 4.579 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.360 6.278 3.120 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.762 6.909 3.961 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.275 5.760 2.485 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.976 4.822 1.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.604 6.658 0.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.011 6.864 0.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.269 7.773 1.597 1.00 0.00 H new ATOM 449 N TRP A 27 8.191 2.256 2.156 1.00 0.00 N ATOM 450 CA TRP A 27 9.586 1.852 2.007 1.00 0.00 C ATOM 451 C TRP A 27 10.589 2.410 3.007 1.00 0.00 C ATOM 452 O TRP A 27 11.408 1.683 3.567 1.00 0.00 O ATOM 453 CB TRP A 27 10.008 2.195 0.537 1.00 0.00 C ATOM 454 CG TRP A 27 11.454 2.117 0.115 1.00 0.00 C ATOM 455 CD1 TRP A 27 12.241 3.104 -0.371 1.00 0.00 C ATOM 456 CD2 TRP A 27 12.293 0.985 0.343 1.00 0.00 C ATOM 457 NE1 TRP A 27 13.540 2.666 -0.442 1.00 0.00 N ATOM 458 CE2 TRP A 27 13.601 1.368 0.012 1.00 0.00 C ATOM 459 CE3 TRP A 27 12.010 -0.271 0.837 1.00 0.00 C ATOM 460 CZ2 TRP A 27 14.669 0.490 0.180 1.00 0.00 C ATOM 461 CZ3 TRP A 27 13.076 -1.148 1.070 1.00 0.00 C ATOM 462 CH2 TRP A 27 14.395 -0.776 0.737 1.00 0.00 C ATOM 0 H TRP A 27 7.833 2.641 1.282 1.00 0.00 H new ATOM 0 HA TRP A 27 9.620 0.785 2.228 1.00 0.00 H new ATOM 0 HB2 TRP A 27 9.445 1.533 -0.121 1.00 0.00 H new ATOM 0 HB3 TRP A 27 9.669 3.211 0.334 1.00 0.00 H new ATOM 0 HD1 TRP A 27 11.899 4.087 -0.659 1.00 0.00 H new ATOM 0 HE1 TRP A 27 14.332 3.214 -0.777 1.00 0.00 H new ATOM 0 HE3 TRP A 27 10.992 -0.570 1.039 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 15.672 0.769 -0.106 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 12.887 -2.117 1.508 1.00 0.00 H new ATOM 0 HH2 TRP A 27 15.205 -1.469 0.911 1.00 0.00 H new ATOM 473 N THR A 28 10.530 3.739 3.255 1.00 0.00 N ATOM 474 CA THR A 28 11.402 4.447 4.190 1.00 0.00 C ATOM 475 C THR A 28 10.928 4.375 5.646 1.00 0.00 C ATOM 476 O THR A 28 11.639 4.817 6.542 1.00 0.00 O ATOM 477 CB THR A 28 11.701 5.896 3.770 1.00 0.00 C ATOM 478 OG1 THR A 28 10.536 6.591 3.326 1.00 0.00 O ATOM 479 CG2 THR A 28 12.669 5.847 2.576 1.00 0.00 C ATOM 0 H THR A 28 9.857 4.352 2.795 1.00 0.00 H new ATOM 0 HA THR A 28 12.345 3.903 4.141 1.00 0.00 H new ATOM 0 HB THR A 28 12.107 6.415 4.638 1.00 0.00 H new ATOM 0 HG1 THR A 28 10.778 7.506 3.072 1.00 0.00 H new ATOM 0 HG21 THR A 28 12.901 6.862 2.254 1.00 0.00 H new ATOM 0 HG22 THR A 28 13.588 5.342 2.873 1.00 0.00 H new ATOM 0 HG23 THR A 28 12.205 5.302 1.754 1.00 0.00 H new ATOM 487 N ALA A 29 9.728 3.787 5.916 1.00 0.00 N ATOM 488 CA ALA A 29 9.194 3.552 7.263 1.00 0.00 C ATOM 489 C ALA A 29 9.468 2.129 7.743 1.00 0.00 C ATOM 490 O ALA A 29 9.900 1.909 8.874 1.00 0.00 O ATOM 491 CB ALA A 29 7.662 3.801 7.316 1.00 0.00 C ATOM 0 H ALA A 29 9.103 3.461 5.179 1.00 0.00 H new ATOM 0 HA ALA A 29 9.705 4.257 7.919 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.298 3.618 8.327 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.451 4.833 7.036 1.00 0.00 H new ATOM 0 HB3 ALA A 29 7.160 3.127 6.622 1.00 0.00 H new ATOM 497 N LYS A 30 9.165 1.135 6.857 1.00 0.00 N ATOM 498 CA LYS A 30 9.290 -0.308 7.056 1.00 0.00 C ATOM 499 C LYS A 30 8.082 -0.906 7.785 1.00 0.00 C ATOM 500 O LYS A 30 8.143 -1.943 8.445 1.00 0.00 O ATOM 501 CB LYS A 30 10.666 -0.795 7.612 1.00 0.00 C ATOM 502 CG LYS A 30 11.085 -2.221 7.172 1.00 0.00 C ATOM 503 CD LYS A 30 11.522 -2.362 5.697 1.00 0.00 C ATOM 504 CE LYS A 30 12.763 -1.549 5.266 1.00 0.00 C ATOM 505 NZ LYS A 30 13.974 -1.960 6.024 1.00 0.00 N ATOM 0 H LYS A 30 8.804 1.355 5.929 1.00 0.00 H new ATOM 0 HA LYS A 30 9.280 -0.721 6.047 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.437 -0.093 7.296 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.632 -0.763 8.701 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.905 -2.552 7.809 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.249 -2.898 7.351 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.718 -3.416 5.498 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.685 -2.069 5.063 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.937 -1.686 4.199 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.576 -0.487 5.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 14.789 -1.395 5.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 13.816 -1.806 7.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 14.165 -2.968 5.853 1.00 0.00 H new ATOM 519 N LYS A 31 6.918 -0.226 7.639 1.00 0.00 N ATOM 520 CA LYS A 31 5.623 -0.552 8.188 1.00 0.00 C ATOM 521 C LYS A 31 4.568 -0.068 7.188 1.00 0.00 C ATOM 522 O LYS A 31 4.851 0.750 6.304 1.00 0.00 O ATOM 523 CB LYS A 31 5.496 0.090 9.605 1.00 0.00 C ATOM 524 CG LYS A 31 4.375 -0.431 10.522 1.00 0.00 C ATOM 525 CD LYS A 31 3.143 0.492 10.596 1.00 0.00 C ATOM 526 CE LYS A 31 1.910 -0.130 11.272 1.00 0.00 C ATOM 527 NZ LYS A 31 1.433 -1.306 10.512 1.00 0.00 N ATOM 0 H LYS A 31 6.882 0.630 7.086 1.00 0.00 H new ATOM 0 HA LYS A 31 5.480 -1.623 8.329 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.445 -0.047 10.123 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.355 1.163 9.477 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.059 -1.413 10.170 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.775 -0.566 11.527 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.417 1.398 11.136 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.872 0.794 9.584 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.159 -0.426 12.291 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.114 0.612 11.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.467 -1.130 10.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 2.062 -1.474 9.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.434 -2.143 11.130 1.00 0.00 H new ATOM 541 N CYS A 32 3.306 -0.561 7.341 1.00 0.00 N ATOM 542 CA CYS A 32 2.084 -0.277 6.569 1.00 0.00 C ATOM 543 C CYS A 32 1.355 1.003 6.979 1.00 0.00 C ATOM 544 O CYS A 32 0.879 1.090 8.105 1.00 0.00 O ATOM 545 CB CYS A 32 1.036 -1.407 6.862 1.00 0.00 C ATOM 546 SG CYS A 32 1.521 -2.915 6.050 1.00 0.00 S ATOM 0 H CYS A 32 3.112 -1.232 8.084 1.00 0.00 H new ATOM 0 HA CYS A 32 2.417 -0.197 5.534 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.958 -1.572 7.937 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.050 -1.098 6.515 1.00 0.00 H new ATOM 551 N LEU A 33 1.186 2.016 6.096 1.00 0.00 N ATOM 552 CA LEU A 33 0.454 3.247 6.429 1.00 0.00 C ATOM 553 C LEU A 33 -0.930 3.265 5.769 1.00 0.00 C ATOM 554 O LEU A 33 -1.051 2.734 4.671 1.00 0.00 O ATOM 555 CB LEU A 33 1.224 4.529 5.984 1.00 0.00 C ATOM 556 CG LEU A 33 2.679 4.647 6.481 1.00 0.00 C ATOM 557 CD1 LEU A 33 3.212 6.042 6.135 1.00 0.00 C ATOM 558 CD2 LEU A 33 2.842 4.396 7.987 1.00 0.00 C ATOM 0 H LEU A 33 1.552 1.998 5.144 1.00 0.00 H new ATOM 0 HA LEU A 33 0.352 3.251 7.514 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.228 4.567 4.895 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.670 5.401 6.331 1.00 0.00 H new ATOM 0 HG LEU A 33 3.249 3.867 5.977 1.00 0.00 H new ATOM 0 HD11 LEU A 33 4.241 6.135 6.483 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.180 6.186 5.055 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.595 6.798 6.621 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.892 4.497 8.261 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.251 5.123 8.543 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.499 3.390 8.227 1.00 0.00 H new ATOM 570 N PRO A 34 -2.020 3.815 6.329 1.00 0.00 N ATOM 571 CA PRO A 34 -3.296 3.946 5.631 1.00 0.00 C ATOM 572 C PRO A 34 -3.378 5.234 4.812 1.00 0.00 C ATOM 573 O PRO A 34 -2.939 6.316 5.212 1.00 0.00 O ATOM 574 CB PRO A 34 -4.296 3.993 6.808 1.00 0.00 C ATOM 575 CG PRO A 34 -3.539 4.722 7.943 1.00 0.00 C ATOM 576 CD PRO A 34 -2.058 4.384 7.675 1.00 0.00 C ATOM 0 HA PRO A 34 -3.473 3.146 4.912 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -5.205 4.527 6.533 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.595 2.990 7.113 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -3.715 5.797 7.915 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -3.858 4.372 8.925 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.435 5.276 7.741 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.679 3.675 8.411 1.00 0.00 H new ATOM 584 N PHE A 35 -4.057 5.072 3.664 1.00 0.00 N ATOM 585 CA PHE A 35 -4.473 6.136 2.781 1.00 0.00 C ATOM 586 C PHE A 35 -5.754 5.556 2.196 1.00 0.00 C ATOM 587 O PHE A 35 -6.060 4.387 2.413 1.00 0.00 O ATOM 588 CB PHE A 35 -3.353 6.657 1.802 1.00 0.00 C ATOM 589 CG PHE A 35 -3.325 6.113 0.394 1.00 0.00 C ATOM 590 CD1 PHE A 35 -3.055 4.747 0.144 1.00 0.00 C ATOM 591 CD2 PHE A 35 -3.629 6.963 -0.698 1.00 0.00 C ATOM 592 CE1 PHE A 35 -3.149 4.237 -1.154 1.00 0.00 C ATOM 593 CE2 PHE A 35 -3.721 6.429 -1.984 1.00 0.00 C ATOM 594 CZ PHE A 35 -3.513 5.071 -2.198 1.00 0.00 C ATOM 0 H PHE A 35 -4.335 4.151 3.326 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.665 7.096 3.261 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -3.445 7.741 1.738 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -2.387 6.446 2.260 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -2.775 4.096 0.959 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -3.789 8.019 -0.536 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -2.938 3.195 -1.342 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -3.955 7.074 -2.818 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.637 4.662 -3.190 1.00 0.00 H new ATOM 604 N LEU A 36 -6.552 6.333 1.443 1.00 0.00 N ATOM 605 CA LEU A 36 -7.779 5.917 0.795 1.00 0.00 C ATOM 606 C LEU A 36 -7.517 5.938 -0.700 1.00 0.00 C ATOM 607 O LEU A 36 -6.644 6.668 -1.141 1.00 0.00 O ATOM 608 CB LEU A 36 -8.940 6.897 1.121 1.00 0.00 C ATOM 609 CG LEU A 36 -9.551 6.758 2.522 1.00 0.00 C ATOM 610 CD1 LEU A 36 -8.700 7.258 3.681 1.00 0.00 C ATOM 611 CD2 LEU A 36 -10.938 7.405 2.597 1.00 0.00 C ATOM 0 H LEU A 36 -6.336 7.315 1.270 1.00 0.00 H new ATOM 0 HA LEU A 36 -8.069 4.926 1.144 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -8.575 7.917 1.003 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -9.730 6.754 0.384 1.00 0.00 H new ATOM 0 HG LEU A 36 -9.618 5.678 2.654 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -9.236 7.107 4.618 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -7.761 6.706 3.708 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -8.493 8.320 3.549 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -11.340 7.288 3.603 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -10.858 8.466 2.360 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -11.604 6.922 1.881 1.00 0.00 H new ATOM 623 N PHE A 37 -8.273 5.165 -1.509 1.00 0.00 N ATOM 624 CA PHE A 37 -8.162 5.034 -2.972 1.00 0.00 C ATOM 625 C PHE A 37 -9.435 5.522 -3.699 1.00 0.00 C ATOM 626 O PHE A 37 -10.549 5.248 -3.249 1.00 0.00 O ATOM 627 CB PHE A 37 -7.851 3.514 -3.245 1.00 0.00 C ATOM 628 CG PHE A 37 -8.000 2.972 -4.666 1.00 0.00 C ATOM 629 CD1 PHE A 37 -7.449 3.591 -5.818 1.00 0.00 C ATOM 630 CD2 PHE A 37 -8.776 1.806 -4.854 1.00 0.00 C ATOM 631 CE1 PHE A 37 -7.573 2.983 -7.075 1.00 0.00 C ATOM 632 CE2 PHE A 37 -8.938 1.236 -6.122 1.00 0.00 C ATOM 633 CZ PHE A 37 -8.270 1.784 -7.215 1.00 0.00 C ATOM 0 H PHE A 37 -9.021 4.582 -1.133 1.00 0.00 H new ATOM 0 HA PHE A 37 -7.368 5.668 -3.367 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -6.826 3.325 -2.926 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -8.500 2.924 -2.598 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -6.932 4.535 -5.726 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -9.254 1.345 -4.002 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -7.125 3.447 -7.941 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -9.578 0.376 -6.253 1.00 0.00 H new ATOM 0 HZ PHE A 37 -8.292 1.280 -8.170 1.00 0.00 H new ATOM 643 N SER A 38 -9.307 6.245 -4.864 1.00 0.00 N ATOM 644 CA SER A 38 -10.461 6.725 -5.653 1.00 0.00 C ATOM 645 C SER A 38 -10.964 5.822 -6.794 1.00 0.00 C ATOM 646 O SER A 38 -11.996 6.130 -7.386 1.00 0.00 O ATOM 647 CB SER A 38 -10.233 8.185 -6.161 1.00 0.00 C ATOM 648 OG SER A 38 -11.425 8.956 -6.348 1.00 0.00 O ATOM 0 H SER A 38 -8.404 6.500 -5.264 1.00 0.00 H new ATOM 0 HA SER A 38 -11.276 6.694 -4.930 1.00 0.00 H new ATOM 0 HB2 SER A 38 -9.591 8.704 -5.450 1.00 0.00 H new ATOM 0 HB3 SER A 38 -9.693 8.144 -7.107 1.00 0.00 H new ATOM 0 HG SER A 38 -11.818 9.168 -5.476 1.00 0.00 H new ATOM 654 N GLY A 39 -10.301 4.675 -7.125 1.00 0.00 N ATOM 655 CA GLY A 39 -10.815 3.655 -8.069 1.00 0.00 C ATOM 656 C GLY A 39 -10.156 3.602 -9.435 1.00 0.00 C ATOM 657 O GLY A 39 -9.837 2.547 -9.974 1.00 0.00 O ATOM 0 H GLY A 39 -9.388 4.437 -6.737 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -10.711 2.675 -7.602 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -11.882 3.829 -8.211 1.00 0.00 H new ATOM 661 N CYS A 40 -9.942 4.792 -10.017 1.00 0.00 N ATOM 662 CA CYS A 40 -9.288 5.056 -11.285 1.00 0.00 C ATOM 663 C CYS A 40 -8.338 6.196 -10.967 1.00 0.00 C ATOM 664 O CYS A 40 -8.679 7.072 -10.174 1.00 0.00 O ATOM 665 CB CYS A 40 -10.284 5.380 -12.455 1.00 0.00 C ATOM 666 SG CYS A 40 -12.000 5.784 -11.960 1.00 0.00 S ATOM 0 H CYS A 40 -10.250 5.655 -9.569 1.00 0.00 H new ATOM 0 HA CYS A 40 -8.768 4.178 -11.668 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -9.884 6.219 -13.024 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -10.313 4.523 -13.128 1.00 0.00 H new ATOM 0 HG CYS A 40 -12.711 6.031 -13.020 1.00 0.00 H new ATOM 671 N GLY A 41 -7.093 6.180 -11.509 1.00 0.00 N ATOM 672 CA GLY A 41 -6.051 7.170 -11.155 1.00 0.00 C ATOM 673 C GLY A 41 -4.999 6.631 -10.208 1.00 0.00 C ATOM 674 O GLY A 41 -3.969 7.268 -10.007 1.00 0.00 O ATOM 0 H GLY A 41 -6.789 5.489 -12.195 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -5.564 7.515 -12.067 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -6.527 8.039 -10.700 1.00 0.00 H new ATOM 678 N GLY A 42 -5.255 5.439 -9.604 1.00 0.00 N ATOM 679 CA GLY A 42 -4.380 4.685 -8.702 1.00 0.00 C ATOM 680 C GLY A 42 -3.716 3.508 -9.384 1.00 0.00 C ATOM 681 O GLY A 42 -3.989 3.232 -10.548 1.00 0.00 O ATOM 0 H GLY A 42 -6.142 4.958 -9.753 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -3.613 5.350 -8.305 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -4.962 4.327 -7.853 1.00 0.00 H new ATOM 685 N ASN A 43 -2.829 2.753 -8.672 1.00 0.00 N ATOM 686 CA ASN A 43 -2.128 1.577 -9.206 1.00 0.00 C ATOM 687 C ASN A 43 -2.397 0.258 -8.469 1.00 0.00 C ATOM 688 O ASN A 43 -3.399 -0.399 -8.730 1.00 0.00 O ATOM 689 CB ASN A 43 -0.604 1.831 -9.448 1.00 0.00 C ATOM 690 CG ASN A 43 0.078 2.474 -8.244 1.00 0.00 C ATOM 691 OD1 ASN A 43 0.059 1.978 -7.120 1.00 0.00 O ATOM 692 ND2 ASN A 43 0.702 3.639 -8.461 1.00 0.00 N ATOM 0 H ASN A 43 -2.588 2.958 -7.702 1.00 0.00 H new ATOM 0 HA ASN A 43 -2.586 1.430 -10.184 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.113 0.885 -9.678 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -0.480 2.475 -10.319 1.00 0.00 H new ATOM 0 HD21 ASN A 43 1.166 4.120 -7.691 1.00 0.00 H new ATOM 0 HD22 ASN A 43 0.714 4.045 -9.397 1.00 0.00 H new ATOM 699 N ALA A 44 -1.484 -0.202 -7.567 1.00 0.00 N ATOM 700 CA ALA A 44 -1.606 -1.529 -6.964 1.00 0.00 C ATOM 701 C ALA A 44 -0.850 -1.712 -5.646 1.00 0.00 C ATOM 702 O ALA A 44 -0.661 -2.832 -5.175 1.00 0.00 O ATOM 703 CB ALA A 44 -1.241 -2.641 -7.997 1.00 0.00 C ATOM 0 H ALA A 44 -0.672 0.331 -7.255 1.00 0.00 H new ATOM 0 HA ALA A 44 -2.656 -1.627 -6.689 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -1.338 -3.620 -7.528 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -1.915 -2.580 -8.851 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -0.214 -2.501 -8.335 1.00 0.00 H new ATOM 709 N ASN A 45 -0.449 -0.610 -4.945 1.00 0.00 N ATOM 710 CA ASN A 45 0.144 -0.663 -3.587 1.00 0.00 C ATOM 711 C ASN A 45 -0.969 -0.141 -2.663 1.00 0.00 C ATOM 712 O ASN A 45 -0.812 0.842 -1.944 1.00 0.00 O ATOM 713 CB ASN A 45 1.437 0.215 -3.459 1.00 0.00 C ATOM 714 CG ASN A 45 2.149 0.287 -2.066 1.00 0.00 C ATOM 715 OD1 ASN A 45 2.079 -0.444 -1.081 1.00 0.00 O ATOM 716 ND2 ASN A 45 3.012 1.316 -1.957 1.00 0.00 N ATOM 0 H ASN A 45 -0.531 0.338 -5.313 1.00 0.00 H new ATOM 0 HA ASN A 45 0.467 -1.673 -3.335 1.00 0.00 H new ATOM 0 HB2 ASN A 45 2.162 -0.153 -4.185 1.00 0.00 H new ATOM 0 HB3 ASN A 45 1.179 1.232 -3.754 1.00 0.00 H new ATOM 0 HD21 ASN A 45 3.549 1.442 -1.099 1.00 0.00 H new ATOM 0 HD22 ASN A 45 3.128 1.969 -2.732 1.00 0.00 H new ATOM 723 N ARG A 46 -2.142 -0.801 -2.750 1.00 0.00 N ATOM 724 CA ARG A 46 -3.392 -0.432 -2.125 1.00 0.00 C ATOM 725 C ARG A 46 -4.065 -1.714 -1.732 1.00 0.00 C ATOM 726 O ARG A 46 -4.521 -2.540 -2.526 1.00 0.00 O ATOM 727 CB ARG A 46 -4.249 0.452 -3.051 1.00 0.00 C ATOM 728 CG ARG A 46 -4.452 -0.153 -4.459 1.00 0.00 C ATOM 729 CD ARG A 46 -4.667 0.868 -5.563 1.00 0.00 C ATOM 730 NE ARG A 46 -3.415 1.723 -5.602 1.00 0.00 N ATOM 731 CZ ARG A 46 -3.375 3.051 -5.532 1.00 0.00 C ATOM 732 NH1 ARG A 46 -4.385 3.903 -5.457 1.00 0.00 N ATOM 733 NH2 ARG A 46 -2.194 3.618 -5.600 1.00 0.00 N ATOM 0 H ARG A 46 -2.228 -1.657 -3.297 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.231 0.183 -1.240 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.223 0.613 -2.589 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -3.777 1.429 -3.148 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -3.581 -0.759 -4.708 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.310 -0.824 -4.431 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.831 0.375 -6.521 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -5.548 1.478 -5.363 1.00 0.00 H new ATOM 0 HE ARG A 46 -2.523 1.236 -5.690 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -5.344 3.557 -5.448 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -4.204 4.906 -5.409 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -1.357 3.043 -5.702 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -2.112 4.634 -5.551 1.00 0.00 H new ATOM 747 N PHE A 47 -3.996 -1.929 -0.415 1.00 0.00 N ATOM 748 CA PHE A 47 -4.341 -3.124 0.299 1.00 0.00 C ATOM 749 C PHE A 47 -5.633 -2.895 1.048 1.00 0.00 C ATOM 750 O PHE A 47 -5.802 -1.881 1.709 1.00 0.00 O ATOM 751 CB PHE A 47 -3.140 -3.443 1.246 1.00 0.00 C ATOM 752 CG PHE A 47 -1.819 -3.427 0.470 1.00 0.00 C ATOM 753 CD1 PHE A 47 -1.619 -4.172 -0.715 1.00 0.00 C ATOM 754 CD2 PHE A 47 -0.746 -2.619 0.896 1.00 0.00 C ATOM 755 CE1 PHE A 47 -0.401 -4.101 -1.424 1.00 0.00 C ATOM 756 CE2 PHE A 47 0.485 -2.614 0.246 1.00 0.00 C ATOM 757 CZ PHE A 47 0.651 -3.336 -0.925 1.00 0.00 C ATOM 0 H PHE A 47 -3.667 -1.198 0.216 1.00 0.00 H new ATOM 0 HA PHE A 47 -4.509 -3.976 -0.360 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -3.102 -2.711 2.053 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -3.284 -4.420 1.708 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -2.412 -4.806 -1.084 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -0.883 -1.981 1.757 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -0.284 -4.639 -2.353 1.00 0.00 H new ATOM 0 HE2 PHE A 47 1.310 -2.048 0.654 1.00 0.00 H new ATOM 0 HZ PHE A 47 1.594 -3.306 -1.450 1.00 0.00 H new ATOM 767 N GLN A 48 -6.585 -3.856 0.962 1.00 0.00 N ATOM 768 CA GLN A 48 -7.942 -3.899 1.521 1.00 0.00 C ATOM 769 C GLN A 48 -8.068 -3.693 3.039 1.00 0.00 C ATOM 770 O GLN A 48 -8.980 -3.033 3.529 1.00 0.00 O ATOM 771 CB GLN A 48 -8.583 -5.282 1.147 1.00 0.00 C ATOM 772 CG GLN A 48 -8.733 -5.582 -0.378 1.00 0.00 C ATOM 773 CD GLN A 48 -9.172 -7.018 -0.635 1.00 0.00 C ATOM 774 OE1 GLN A 48 -10.210 -7.230 -1.239 1.00 0.00 O ATOM 775 NE2 GLN A 48 -8.427 -8.061 -0.217 1.00 0.00 N ATOM 0 H GLN A 48 -6.390 -4.710 0.440 1.00 0.00 H new ATOM 0 HA GLN A 48 -8.458 -3.045 1.082 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -7.979 -6.072 1.594 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -9.570 -5.337 1.606 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -9.461 -4.897 -0.813 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -7.783 -5.398 -0.879 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -7.557 -7.896 0.289 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -8.733 -9.015 -0.407 1.00 0.00 H new ATOM 784 N THR A 49 -7.118 -4.294 3.797 1.00 0.00 N ATOM 785 CA THR A 49 -6.971 -4.238 5.245 1.00 0.00 C ATOM 786 C THR A 49 -5.492 -4.028 5.552 1.00 0.00 C ATOM 787 O THR A 49 -4.625 -4.105 4.682 1.00 0.00 O ATOM 788 CB THR A 49 -7.493 -5.475 6.024 1.00 0.00 C ATOM 789 OG1 THR A 49 -6.849 -6.708 5.698 1.00 0.00 O ATOM 790 CG2 THR A 49 -8.993 -5.671 5.765 1.00 0.00 C ATOM 0 H THR A 49 -6.391 -4.867 3.368 1.00 0.00 H new ATOM 0 HA THR A 49 -7.599 -3.416 5.588 1.00 0.00 H new ATOM 0 HB THR A 49 -7.272 -5.250 7.067 1.00 0.00 H new ATOM 0 HG1 THR A 49 -7.237 -7.431 6.234 1.00 0.00 H new ATOM 0 HG21 THR A 49 -9.347 -6.542 6.317 1.00 0.00 H new ATOM 0 HG22 THR A 49 -9.538 -4.786 6.095 1.00 0.00 H new ATOM 0 HG23 THR A 49 -9.161 -5.824 4.699 1.00 0.00 H new ATOM 798 N ILE A 50 -5.175 -3.825 6.859 1.00 0.00 N ATOM 799 CA ILE A 50 -3.855 -3.642 7.481 1.00 0.00 C ATOM 800 C ILE A 50 -2.929 -4.846 7.494 1.00 0.00 C ATOM 801 O ILE A 50 -1.725 -4.741 7.724 1.00 0.00 O ATOM 802 CB ILE A 50 -4.028 -3.015 8.874 1.00 0.00 C ATOM 803 CG1 ILE A 50 -2.714 -2.475 9.501 1.00 0.00 C ATOM 804 CG2 ILE A 50 -4.838 -3.934 9.830 1.00 0.00 C ATOM 805 CD1 ILE A 50 -2.932 -1.547 10.701 1.00 0.00 C ATOM 0 H ILE A 50 -5.914 -3.783 7.561 1.00 0.00 H new ATOM 0 HA ILE A 50 -3.318 -2.960 6.822 1.00 0.00 H new ATOM 0 HB ILE A 50 -4.629 -2.119 8.719 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -2.099 -3.319 9.814 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -2.153 -1.938 8.737 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -4.936 -3.451 10.802 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -5.829 -4.111 9.412 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -4.318 -4.885 9.947 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -1.967 -1.212 11.082 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -3.519 -0.683 10.391 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -3.465 -2.085 11.485 1.00 0.00 H new ATOM 817 N GLY A 51 -3.480 -6.043 7.187 1.00 0.00 N ATOM 818 CA GLY A 51 -2.721 -7.276 7.086 1.00 0.00 C ATOM 819 C GLY A 51 -2.343 -7.732 5.689 1.00 0.00 C ATOM 820 O GLY A 51 -1.318 -8.384 5.531 1.00 0.00 O ATOM 0 H GLY A 51 -4.476 -6.164 7.003 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -1.805 -7.160 7.665 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -3.299 -8.071 7.559 1.00 0.00 H new ATOM 824 N GLU A 52 -3.094 -7.346 4.610 1.00 0.00 N ATOM 825 CA GLU A 52 -2.807 -7.652 3.179 1.00 0.00 C ATOM 826 C GLU A 52 -1.562 -6.923 2.641 1.00 0.00 C ATOM 827 O GLU A 52 -0.891 -7.339 1.699 1.00 0.00 O ATOM 828 CB GLU A 52 -4.060 -7.293 2.307 1.00 0.00 C ATOM 829 CG GLU A 52 -3.968 -7.332 0.741 1.00 0.00 C ATOM 830 CD GLU A 52 -3.809 -8.741 0.148 1.00 0.00 C ATOM 831 OE1 GLU A 52 -2.743 -9.381 0.350 1.00 0.00 O ATOM 832 OE2 GLU A 52 -4.772 -9.199 -0.526 1.00 0.00 O ATOM 0 H GLU A 52 -3.944 -6.794 4.722 1.00 0.00 H new ATOM 0 HA GLU A 52 -2.592 -8.719 3.115 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -4.863 -7.969 2.601 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -4.372 -6.287 2.588 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -4.866 -6.876 0.325 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -3.123 -6.720 0.424 1.00 0.00 H new ATOM 839 N CYS A 53 -1.216 -5.819 3.342 1.00 0.00 N ATOM 840 CA CYS A 53 -0.043 -4.971 3.198 1.00 0.00 C ATOM 841 C CYS A 53 1.277 -5.648 3.670 1.00 0.00 C ATOM 842 O CYS A 53 2.392 -5.304 3.269 1.00 0.00 O ATOM 843 CB CYS A 53 -0.415 -3.638 3.961 1.00 0.00 C ATOM 844 SG CYS A 53 0.925 -2.444 4.172 1.00 0.00 S ATOM 0 H CYS A 53 -1.819 -5.480 4.091 1.00 0.00 H new ATOM 0 HA CYS A 53 0.186 -4.765 2.152 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -1.228 -3.150 3.423 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.798 -3.902 4.947 1.00 0.00 H new ATOM 849 N ARG A 54 1.128 -6.650 4.569 1.00 0.00 N ATOM 850 CA ARG A 54 2.193 -7.385 5.250 1.00 0.00 C ATOM 851 C ARG A 54 2.776 -8.590 4.513 1.00 0.00 C ATOM 852 O ARG A 54 3.961 -8.887 4.650 1.00 0.00 O ATOM 853 CB ARG A 54 1.702 -7.826 6.646 1.00 0.00 C ATOM 854 CG ARG A 54 1.060 -6.695 7.460 1.00 0.00 C ATOM 855 CD ARG A 54 0.734 -7.090 8.902 1.00 0.00 C ATOM 856 NE ARG A 54 -0.036 -8.392 8.931 1.00 0.00 N ATOM 857 CZ ARG A 54 -0.241 -9.137 10.017 1.00 0.00 C ATOM 858 NH1 ARG A 54 0.290 -8.842 11.188 1.00 0.00 N ATOM 859 NH2 ARG A 54 -0.960 -10.243 9.934 1.00 0.00 N ATOM 0 H ARG A 54 0.203 -6.977 4.847 1.00 0.00 H new ATOM 0 HA ARG A 54 3.019 -6.675 5.305 1.00 0.00 H new ATOM 0 HB2 ARG A 54 0.979 -8.633 6.529 1.00 0.00 H new ATOM 0 HB3 ARG A 54 2.544 -8.232 7.206 1.00 0.00 H new ATOM 0 HG2 ARG A 54 1.733 -5.838 7.470 1.00 0.00 H new ATOM 0 HG3 ARG A 54 0.144 -6.375 6.963 1.00 0.00 H new ATOM 0 HD2 ARG A 54 1.656 -7.192 9.475 1.00 0.00 H new ATOM 0 HD3 ARG A 54 0.149 -6.303 9.378 1.00 0.00 H new ATOM 0 HE ARG A 54 -0.429 -8.726 8.051 1.00 0.00 H new ATOM 0 HH11 ARG A 54 0.882 -8.017 11.286 1.00 0.00 H new ATOM 0 HH12 ARG A 54 0.108 -9.439 11.995 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -1.358 -10.527 9.039 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -1.117 -10.813 10.765 1.00 0.00 H new ATOM 873 N LYS A 55 1.971 -9.307 3.669 1.00 0.00 N ATOM 874 CA LYS A 55 2.347 -10.517 2.923 1.00 0.00 C ATOM 875 C LYS A 55 3.200 -10.232 1.680 1.00 0.00 C ATOM 876 O LYS A 55 3.762 -11.102 1.022 1.00 0.00 O ATOM 877 CB LYS A 55 1.014 -11.231 2.543 1.00 0.00 C ATOM 878 CG LYS A 55 1.132 -12.649 1.964 1.00 0.00 C ATOM 879 CD LYS A 55 -0.240 -13.187 1.546 1.00 0.00 C ATOM 880 CE LYS A 55 -0.193 -14.591 0.938 1.00 0.00 C ATOM 881 NZ LYS A 55 -1.542 -14.975 0.469 1.00 0.00 N ATOM 0 H LYS A 55 1.004 -9.032 3.494 1.00 0.00 H new ATOM 0 HA LYS A 55 2.981 -11.146 3.548 1.00 0.00 H new ATOM 0 HB2 LYS A 55 0.387 -11.278 3.434 1.00 0.00 H new ATOM 0 HB3 LYS A 55 0.490 -10.609 1.817 1.00 0.00 H new ATOM 0 HG2 LYS A 55 1.801 -12.640 1.103 1.00 0.00 H new ATOM 0 HG3 LYS A 55 1.576 -13.313 2.706 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -0.896 -13.200 2.417 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.684 -12.503 0.823 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.512 -14.615 0.107 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.163 -15.307 1.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -1.508 -15.929 0.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -2.203 -14.969 1.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -1.865 -14.298 -0.251 1.00 0.00 H new ATOM 895 N LYS A 56 3.299 -8.934 1.335 1.00 0.00 N ATOM 896 CA LYS A 56 4.015 -8.396 0.205 1.00 0.00 C ATOM 897 C LYS A 56 5.369 -7.774 0.560 1.00 0.00 C ATOM 898 O LYS A 56 6.268 -7.751 -0.276 1.00 0.00 O ATOM 899 CB LYS A 56 3.047 -7.412 -0.530 1.00 0.00 C ATOM 900 CG LYS A 56 2.141 -8.204 -1.487 1.00 0.00 C ATOM 901 CD LYS A 56 1.061 -7.419 -2.276 1.00 0.00 C ATOM 902 CE LYS A 56 -0.281 -7.438 -1.516 1.00 0.00 C ATOM 903 NZ LYS A 56 -1.412 -7.039 -2.392 1.00 0.00 N ATOM 0 H LYS A 56 2.846 -8.203 1.884 1.00 0.00 H new ATOM 0 HA LYS A 56 4.299 -9.208 -0.464 1.00 0.00 H new ATOM 0 HB2 LYS A 56 2.441 -6.870 0.196 1.00 0.00 H new ATOM 0 HB3 LYS A 56 3.619 -6.669 -1.085 1.00 0.00 H new ATOM 0 HG2 LYS A 56 2.780 -8.712 -2.209 1.00 0.00 H new ATOM 0 HG3 LYS A 56 1.637 -8.977 -0.908 1.00 0.00 H new ATOM 0 HD2 LYS A 56 1.387 -6.390 -2.425 1.00 0.00 H new ATOM 0 HD3 LYS A 56 0.932 -7.859 -3.265 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -0.462 -8.438 -1.121 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -0.226 -6.763 -0.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -2.252 -7.603 -2.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -1.621 -6.030 -2.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -1.156 -7.204 -3.386 1.00 0.00 H new ATOM 917 N CYS A 57 5.544 -7.204 1.782 1.00 0.00 N ATOM 918 CA CYS A 57 6.687 -6.347 2.102 1.00 0.00 C ATOM 919 C CYS A 57 7.273 -6.577 3.488 1.00 0.00 C ATOM 920 O CYS A 57 7.910 -5.688 4.045 1.00 0.00 O ATOM 921 CB CYS A 57 6.167 -4.893 2.081 1.00 0.00 C ATOM 922 SG CYS A 57 5.989 -4.383 0.400 1.00 0.00 S ATOM 0 H CYS A 57 4.895 -7.332 2.558 1.00 0.00 H new ATOM 0 HA CYS A 57 7.470 -6.566 1.377 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.211 -4.826 2.600 1.00 0.00 H new ATOM 0 HB3 CYS A 57 6.861 -4.235 2.604 1.00 0.00 H new ATOM 927 N LEU A 58 7.114 -7.777 4.075 1.00 0.00 N ATOM 928 CA LEU A 58 7.737 -8.136 5.349 1.00 0.00 C ATOM 929 C LEU A 58 8.117 -9.607 5.395 1.00 0.00 C ATOM 930 O LEU A 58 9.028 -9.970 6.132 1.00 0.00 O ATOM 931 CB LEU A 58 6.895 -7.784 6.616 1.00 0.00 C ATOM 932 CG LEU A 58 7.050 -6.345 7.119 1.00 0.00 C ATOM 933 CD1 LEU A 58 6.064 -6.063 8.263 1.00 0.00 C ATOM 934 CD2 LEU A 58 8.459 -5.965 7.600 1.00 0.00 C ATOM 0 H LEU A 58 6.547 -8.523 3.673 1.00 0.00 H new ATOM 0 HA LEU A 58 8.632 -7.514 5.386 1.00 0.00 H new ATOM 0 HB2 LEU A 58 5.843 -7.964 6.396 1.00 0.00 H new ATOM 0 HB3 LEU A 58 7.174 -8.466 7.420 1.00 0.00 H new ATOM 0 HG LEU A 58 6.841 -5.733 6.241 1.00 0.00 H new ATOM 0 HD11 LEU A 58 6.189 -5.036 8.607 1.00 0.00 H new ATOM 0 HD12 LEU A 58 5.044 -6.204 7.907 1.00 0.00 H new ATOM 0 HD13 LEU A 58 6.259 -6.748 9.088 1.00 0.00 H new ATOM 0 HD21 LEU A 58 8.462 -4.928 7.935 1.00 0.00 H new ATOM 0 HD22 LEU A 58 8.749 -6.614 8.427 1.00 0.00 H new ATOM 0 HD23 LEU A 58 9.168 -6.083 6.780 1.00 0.00 H new ATOM 946 N GLY A 59 7.408 -10.500 4.647 1.00 0.00 N ATOM 947 CA GLY A 59 7.536 -11.958 4.670 1.00 0.00 C ATOM 948 C GLY A 59 6.686 -12.597 5.727 1.00 0.00 C ATOM 949 O GLY A 59 7.186 -13.292 6.606 1.00 0.00 O ATOM 0 H GLY A 59 6.699 -10.190 3.982 1.00 0.00 H new ATOM 0 HA2 GLY A 59 7.258 -12.358 3.695 1.00 0.00 H new ATOM 0 HA3 GLY A 59 8.579 -12.224 4.838 1.00 0.00 H new ATOM 953 N LYS A 60 5.371 -12.339 5.652 1.00 0.00 N ATOM 954 CA LYS A 60 4.384 -12.784 6.603 1.00 0.00 C ATOM 955 C LYS A 60 3.023 -12.810 5.846 1.00 0.00 C ATOM 956 O LYS A 60 2.073 -12.077 6.238 1.00 0.00 O ATOM 957 CB LYS A 60 4.388 -11.862 7.859 1.00 0.00 C ATOM 958 CG LYS A 60 4.425 -10.352 7.534 1.00 0.00 C ATOM 959 CD LYS A 60 4.605 -9.430 8.741 1.00 0.00 C ATOM 960 CE LYS A 60 3.612 -9.644 9.882 1.00 0.00 C ATOM 961 NZ LYS A 60 3.787 -8.582 10.901 1.00 0.00 N ATOM 962 OXT LYS A 60 2.947 -13.570 4.834 1.00 0.00 O ATOM 0 H LYS A 60 4.968 -11.792 4.891 1.00 0.00 H new ATOM 0 HA LYS A 60 4.594 -13.782 6.987 1.00 0.00 H new ATOM 0 HB2 LYS A 60 3.499 -12.073 8.454 1.00 0.00 H new ATOM 0 HB3 LYS A 60 5.251 -12.111 8.476 1.00 0.00 H new ATOM 0 HG2 LYS A 60 5.238 -10.168 6.832 1.00 0.00 H new ATOM 0 HG3 LYS A 60 3.499 -10.083 7.027 1.00 0.00 H new ATOM 0 HD2 LYS A 60 5.614 -9.562 9.131 1.00 0.00 H new ATOM 0 HD3 LYS A 60 4.527 -8.397 8.403 1.00 0.00 H new ATOM 0 HE2 LYS A 60 2.592 -9.628 9.497 1.00 0.00 H new ATOM 0 HE3 LYS A 60 3.767 -10.624 10.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 3.110 -8.730 11.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 4.756 -8.617 11.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 3.618 -7.653 10.466 1.00 0.00 H new