USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 357 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 44 SER OG : rot -74:sc= 0.565 USER MOD Set 1.2: A 47 THR OG1 : rot -112:sc= -0.242! USER MOD Set 2.1: A 26 SER OG : rot 78:sc= 0.183 USER MOD Set 2.2: A 49 THR OG1 : rot 180:sc= -3.02! USER MOD Single : A 9 SER OG : rot 17:sc= 0.716! USER MOD Single : A 11 TYR OH : rot -129:sc= -1.86! USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.104 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.534 X(o=-0.53,f=-0.064) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 53:sc= -4.8! USER MOD Single : A 33 ASN : amide:sc= -0.768 K(o=-0.77,f=-8.5!) USER MOD Single : A 34 LYS NZ :NH3+ 160:sc= -0.103 (180deg=-0.672) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 ASN : amide:sc= -2.54! C(o=-2.5!,f=-7.8!) USER MOD Single : A 45 ASN : amide:sc= -0.146 K(o=-0.15,f=-1.5!) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HD1:sc= -6.93! C(o=-6.9!,f=-6.6!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 40 N VAL A 6 6.233 3.737 -4.281 1.00 0.00 N ATOM 41 CA VAL A 6 7.328 3.692 -3.271 1.00 0.00 C ATOM 42 C VAL A 6 8.265 2.523 -3.574 1.00 0.00 C ATOM 43 O VAL A 6 8.000 1.702 -4.429 1.00 0.00 O ATOM 44 CB VAL A 6 6.725 3.521 -1.870 1.00 0.00 C ATOM 45 CG1 VAL A 6 6.408 2.047 -1.602 1.00 0.00 C ATOM 46 CG2 VAL A 6 7.724 4.019 -0.823 1.00 0.00 C ATOM 0 HA VAL A 6 7.894 4.623 -3.312 1.00 0.00 H new ATOM 0 HB VAL A 6 5.803 4.099 -1.811 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.981 1.942 -0.605 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.693 1.688 -2.342 1.00 0.00 H new ATOM 0 HG13 VAL A 6 7.324 1.460 -1.668 1.00 0.00 H new ATOM 0 HG21 VAL A 6 7.298 3.898 0.173 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.645 3.441 -0.896 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.941 5.072 -1.000 1.00 0.00 H new ATOM 56 N ASP A 7 9.355 2.436 -2.864 1.00 0.00 N ATOM 57 CA ASP A 7 10.306 1.317 -3.091 1.00 0.00 C ATOM 58 C ASP A 7 9.989 0.190 -2.106 1.00 0.00 C ATOM 59 O ASP A 7 10.588 0.087 -1.053 1.00 0.00 O ATOM 60 CB ASP A 7 11.739 1.808 -2.871 1.00 0.00 C ATOM 61 CG ASP A 7 12.725 0.708 -3.267 1.00 0.00 C ATOM 62 OD1 ASP A 7 12.763 0.365 -4.437 1.00 0.00 O ATOM 63 OD2 ASP A 7 13.426 0.228 -2.392 1.00 0.00 O ATOM 0 H ASP A 7 9.627 3.095 -2.134 1.00 0.00 H new ATOM 0 HA ASP A 7 10.209 0.950 -4.113 1.00 0.00 H new ATOM 0 HB2 ASP A 7 11.922 2.705 -3.463 1.00 0.00 H new ATOM 0 HB3 ASP A 7 11.884 2.081 -1.826 1.00 0.00 H new ATOM 68 N CYS A 8 9.041 -0.647 -2.435 1.00 0.00 N ATOM 69 CA CYS A 8 8.668 -1.768 -1.521 1.00 0.00 C ATOM 70 C CYS A 8 9.655 -2.934 -1.676 1.00 0.00 C ATOM 71 O CYS A 8 9.263 -4.084 -1.671 1.00 0.00 O ATOM 72 CB CYS A 8 7.265 -2.266 -1.875 1.00 0.00 C ATOM 73 SG CYS A 8 6.086 -0.899 -1.764 1.00 0.00 S ATOM 0 H CYS A 8 8.506 -0.603 -3.302 1.00 0.00 H new ATOM 0 HA CYS A 8 8.694 -1.404 -0.494 1.00 0.00 H new ATOM 0 HB2 CYS A 8 7.260 -2.682 -2.882 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.972 -3.068 -1.197 1.00 0.00 H new ATOM 78 N SER A 9 10.926 -2.660 -1.808 1.00 0.00 N ATOM 79 CA SER A 9 11.910 -3.769 -1.956 1.00 0.00 C ATOM 80 C SER A 9 12.262 -4.326 -0.573 1.00 0.00 C ATOM 81 O SER A 9 12.972 -5.303 -0.450 1.00 0.00 O ATOM 82 CB SER A 9 13.174 -3.245 -2.635 1.00 0.00 C ATOM 83 OG SER A 9 14.292 -4.014 -2.211 1.00 0.00 O ATOM 0 H SER A 9 11.323 -1.720 -1.820 1.00 0.00 H new ATOM 0 HA SER A 9 11.476 -4.561 -2.566 1.00 0.00 H new ATOM 0 HB2 SER A 9 13.069 -3.303 -3.718 1.00 0.00 H new ATOM 0 HB3 SER A 9 13.325 -2.195 -2.385 1.00 0.00 H new ATOM 0 HG SER A 9 13.979 -4.848 -1.801 1.00 0.00 H new ATOM 89 N GLU A 10 11.766 -3.713 0.469 1.00 0.00 N ATOM 90 CA GLU A 10 12.065 -4.206 1.843 1.00 0.00 C ATOM 91 C GLU A 10 10.909 -5.087 2.323 1.00 0.00 C ATOM 92 O GLU A 10 10.795 -5.397 3.492 1.00 0.00 O ATOM 93 CB GLU A 10 12.226 -3.014 2.788 1.00 0.00 C ATOM 94 CG GLU A 10 12.946 -1.878 2.056 1.00 0.00 C ATOM 95 CD GLU A 10 13.245 -0.745 3.039 1.00 0.00 C ATOM 96 OE1 GLU A 10 13.635 -1.044 4.155 1.00 0.00 O ATOM 97 OE2 GLU A 10 13.078 0.401 2.658 1.00 0.00 O ATOM 0 H GLU A 10 11.165 -2.890 0.426 1.00 0.00 H new ATOM 0 HA GLU A 10 12.988 -4.786 1.833 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.249 -2.676 3.135 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.793 -3.310 3.671 1.00 0.00 H new ATOM 0 HG2 GLU A 10 13.873 -2.245 1.615 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.328 -1.510 1.237 1.00 0.00 H new ATOM 104 N TYR A 11 10.052 -5.489 1.425 1.00 0.00 N ATOM 105 CA TYR A 11 8.897 -6.346 1.815 1.00 0.00 C ATOM 106 C TYR A 11 9.150 -7.777 1.330 1.00 0.00 C ATOM 107 O TYR A 11 10.011 -8.000 0.501 1.00 0.00 O ATOM 108 CB TYR A 11 7.629 -5.782 1.170 1.00 0.00 C ATOM 109 CG TYR A 11 7.141 -4.608 1.988 1.00 0.00 C ATOM 110 CD1 TYR A 11 7.834 -3.390 1.943 1.00 0.00 C ATOM 111 CD2 TYR A 11 6.002 -4.736 2.790 1.00 0.00 C ATOM 112 CE1 TYR A 11 7.386 -2.304 2.703 1.00 0.00 C ATOM 113 CE2 TYR A 11 5.554 -3.648 3.551 1.00 0.00 C ATOM 114 CZ TYR A 11 6.247 -2.432 3.506 1.00 0.00 C ATOM 115 OH TYR A 11 5.808 -1.359 4.255 1.00 0.00 O ATOM 0 H TYR A 11 10.103 -5.259 0.432 1.00 0.00 H new ATOM 0 HA TYR A 11 8.776 -6.356 2.898 1.00 0.00 H new ATOM 0 HB2 TYR A 11 7.835 -5.468 0.147 1.00 0.00 H new ATOM 0 HB3 TYR A 11 6.859 -6.551 1.119 1.00 0.00 H new ATOM 0 HD1 TYR A 11 8.712 -3.290 1.323 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.468 -5.674 2.823 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.920 -1.366 2.670 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.676 -3.747 4.171 1.00 0.00 H new ATOM 0 HH TYR A 11 5.674 -1.641 5.184 1.00 0.00 H new ATOM 125 N PRO A 12 8.405 -8.710 1.867 1.00 0.00 N ATOM 126 CA PRO A 12 7.358 -8.442 2.874 1.00 0.00 C ATOM 127 C PRO A 12 7.969 -8.175 4.252 1.00 0.00 C ATOM 128 O PRO A 12 9.110 -8.501 4.514 1.00 0.00 O ATOM 129 CB PRO A 12 6.538 -9.736 2.890 1.00 0.00 C ATOM 130 CG PRO A 12 7.464 -10.846 2.341 1.00 0.00 C ATOM 131 CD PRO A 12 8.551 -10.137 1.514 1.00 0.00 C ATOM 0 HA PRO A 12 6.764 -7.559 2.637 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.205 -9.972 3.901 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.644 -9.637 2.275 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.908 -11.419 3.155 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.904 -11.549 1.724 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.545 -10.508 1.762 1.00 0.00 H new ATOM 0 HD3 PRO A 12 8.407 -10.299 0.446 1.00 0.00 H new ATOM 139 N LYS A 13 7.208 -7.587 5.136 1.00 0.00 N ATOM 140 CA LYS A 13 7.728 -7.298 6.501 1.00 0.00 C ATOM 141 C LYS A 13 7.047 -8.237 7.502 1.00 0.00 C ATOM 142 O LYS A 13 6.040 -8.842 7.193 1.00 0.00 O ATOM 143 CB LYS A 13 7.416 -5.844 6.871 1.00 0.00 C ATOM 144 CG LYS A 13 7.549 -4.948 5.634 1.00 0.00 C ATOM 145 CD LYS A 13 9.026 -4.642 5.377 1.00 0.00 C ATOM 146 CE LYS A 13 9.464 -3.462 6.247 1.00 0.00 C ATOM 147 NZ LYS A 13 10.910 -3.596 6.585 1.00 0.00 N ATOM 0 H LYS A 13 6.245 -7.294 4.969 1.00 0.00 H new ATOM 0 HA LYS A 13 8.807 -7.451 6.525 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.407 -5.772 7.276 1.00 0.00 H new ATOM 0 HB3 LYS A 13 8.097 -5.504 7.651 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.114 -5.443 4.766 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.996 -4.021 5.783 1.00 0.00 H new ATOM 0 HD2 LYS A 13 9.634 -5.518 5.602 1.00 0.00 H new ATOM 0 HD3 LYS A 13 9.182 -4.408 4.324 1.00 0.00 H new ATOM 0 HE2 LYS A 13 9.289 -2.524 5.719 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.869 -3.430 7.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 11.204 -2.793 7.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 11.064 -4.483 7.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 11.472 -3.606 5.710 1.00 0.00 H new ATOM 161 N PRO A 14 7.621 -8.331 8.675 1.00 0.00 N ATOM 162 CA PRO A 14 7.096 -9.190 9.752 1.00 0.00 C ATOM 163 C PRO A 14 5.915 -8.520 10.466 1.00 0.00 C ATOM 164 O PRO A 14 5.484 -8.961 11.512 1.00 0.00 O ATOM 165 CB PRO A 14 8.286 -9.339 10.703 1.00 0.00 C ATOM 166 CG PRO A 14 9.214 -8.130 10.434 1.00 0.00 C ATOM 167 CD PRO A 14 8.849 -7.592 9.037 1.00 0.00 C ATOM 0 HA PRO A 14 6.720 -10.144 9.383 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.954 -9.351 11.741 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.810 -10.278 10.525 1.00 0.00 H new ATOM 0 HG2 PRO A 14 9.076 -7.360 11.193 1.00 0.00 H new ATOM 0 HG3 PRO A 14 10.261 -8.430 10.471 1.00 0.00 H new ATOM 0 HD2 PRO A 14 8.675 -6.516 9.057 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.649 -7.772 8.319 1.00 0.00 H new ATOM 175 N ALA A 15 5.385 -7.462 9.913 1.00 0.00 N ATOM 176 CA ALA A 15 4.234 -6.780 10.572 1.00 0.00 C ATOM 177 C ALA A 15 3.981 -5.431 9.899 1.00 0.00 C ATOM 178 O ALA A 15 4.559 -5.116 8.876 1.00 0.00 O ATOM 179 CB ALA A 15 4.553 -6.559 12.052 1.00 0.00 C ATOM 0 H ALA A 15 5.698 -7.042 9.038 1.00 0.00 H new ATOM 0 HA ALA A 15 3.344 -7.402 10.479 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.712 -6.061 12.535 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.730 -7.521 12.534 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.444 -5.938 12.143 1.00 0.00 H new ATOM 185 N CYS A 16 3.119 -4.629 10.465 1.00 0.00 N ATOM 186 CA CYS A 16 2.827 -3.299 9.858 1.00 0.00 C ATOM 187 C CYS A 16 2.846 -2.224 10.948 1.00 0.00 C ATOM 188 O CYS A 16 2.651 -2.502 12.113 1.00 0.00 O ATOM 189 CB CYS A 16 1.446 -3.326 9.199 1.00 0.00 C ATOM 190 SG CYS A 16 1.534 -4.238 7.637 1.00 0.00 S ATOM 0 H CYS A 16 2.605 -4.838 11.321 1.00 0.00 H new ATOM 0 HA CYS A 16 3.584 -3.073 9.107 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.723 -3.796 9.866 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.098 -2.309 9.018 1.00 0.00 H new ATOM 195 N THR A 17 3.077 -0.994 10.574 1.00 0.00 N ATOM 196 CA THR A 17 3.103 0.100 11.584 1.00 0.00 C ATOM 197 C THR A 17 1.669 0.491 11.943 1.00 0.00 C ATOM 198 O THR A 17 0.728 0.111 11.276 1.00 0.00 O ATOM 199 CB THR A 17 3.831 1.315 11.003 1.00 0.00 C ATOM 200 OG1 THR A 17 3.824 1.233 9.586 1.00 0.00 O ATOM 201 CG2 THR A 17 5.275 1.339 11.509 1.00 0.00 C ATOM 0 H THR A 17 3.249 -0.701 9.612 1.00 0.00 H new ATOM 0 HA THR A 17 3.624 -0.242 12.478 1.00 0.00 H new ATOM 0 HB THR A 17 3.325 2.228 11.318 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.288 2.011 9.211 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.792 2.205 11.094 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.278 1.402 12.597 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.785 0.428 11.196 1.00 0.00 H new ATOM 209 N MET A 18 1.493 1.251 12.988 1.00 0.00 N ATOM 210 CA MET A 18 0.117 1.664 13.382 1.00 0.00 C ATOM 211 C MET A 18 -0.187 3.037 12.784 1.00 0.00 C ATOM 212 O MET A 18 -1.092 3.726 13.210 1.00 0.00 O ATOM 213 CB MET A 18 0.021 1.739 14.906 1.00 0.00 C ATOM 214 CG MET A 18 0.436 0.396 15.511 1.00 0.00 C ATOM 215 SD MET A 18 1.986 0.598 16.424 1.00 0.00 S ATOM 216 CE MET A 18 1.664 -0.653 17.691 1.00 0.00 C ATOM 0 H MET A 18 2.241 1.603 13.585 1.00 0.00 H new ATOM 0 HA MET A 18 -0.603 0.935 13.011 1.00 0.00 H new ATOM 0 HB2 MET A 18 0.665 2.534 15.283 1.00 0.00 H new ATOM 0 HB3 MET A 18 -0.998 1.985 15.205 1.00 0.00 H new ATOM 0 HG2 MET A 18 -0.345 0.028 16.176 1.00 0.00 H new ATOM 0 HG3 MET A 18 0.560 -0.347 14.723 1.00 0.00 H new ATOM 0 HE1 MET A 18 2.509 -0.701 18.378 1.00 0.00 H new ATOM 0 HE2 MET A 18 0.762 -0.388 18.242 1.00 0.00 H new ATOM 0 HE3 MET A 18 1.527 -1.625 17.216 1.00 0.00 H new ATOM 226 N GLU A 19 0.565 3.441 11.796 1.00 0.00 N ATOM 227 CA GLU A 19 0.321 4.769 11.167 1.00 0.00 C ATOM 228 C GLU A 19 -0.973 4.711 10.355 1.00 0.00 C ATOM 229 O GLU A 19 -1.265 3.723 9.708 1.00 0.00 O ATOM 230 CB GLU A 19 1.491 5.120 10.244 1.00 0.00 C ATOM 231 CG GLU A 19 1.102 6.298 9.349 1.00 0.00 C ATOM 232 CD GLU A 19 2.346 7.133 9.033 1.00 0.00 C ATOM 233 OE1 GLU A 19 3.421 6.560 8.968 1.00 0.00 O ATOM 234 OE2 GLU A 19 2.201 8.333 8.860 1.00 0.00 O ATOM 0 H GLU A 19 1.338 2.908 11.398 1.00 0.00 H new ATOM 0 HA GLU A 19 0.232 5.531 11.941 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.371 5.374 10.835 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.757 4.258 9.633 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.652 5.934 8.426 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.354 6.915 9.847 1.00 0.00 H new ATOM 241 N TYR A 20 -1.750 5.758 10.379 1.00 0.00 N ATOM 242 CA TYR A 20 -3.021 5.752 9.602 1.00 0.00 C ATOM 243 C TYR A 20 -2.766 6.286 8.195 1.00 0.00 C ATOM 244 O TYR A 20 -2.426 7.437 8.006 1.00 0.00 O ATOM 245 CB TYR A 20 -4.054 6.638 10.295 1.00 0.00 C ATOM 246 CG TYR A 20 -5.436 6.086 10.042 1.00 0.00 C ATOM 247 CD1 TYR A 20 -5.876 5.877 8.729 1.00 0.00 C ATOM 248 CD2 TYR A 20 -6.277 5.781 11.119 1.00 0.00 C ATOM 249 CE1 TYR A 20 -7.156 5.364 8.493 1.00 0.00 C ATOM 250 CE2 TYR A 20 -7.559 5.267 10.883 1.00 0.00 C ATOM 251 CZ TYR A 20 -7.997 5.060 9.570 1.00 0.00 C ATOM 252 OH TYR A 20 -9.260 4.553 9.337 1.00 0.00 O ATOM 0 H TYR A 20 -1.561 6.614 10.901 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.397 4.731 9.543 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.856 6.677 11.366 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.984 7.659 9.920 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -5.227 6.112 7.898 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -5.938 5.942 12.132 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -7.495 5.203 7.480 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.208 5.031 11.713 1.00 0.00 H new ATOM 0 HH TYR A 20 -9.712 4.396 10.192 1.00 0.00 H new ATOM 262 N ARG A 21 -2.931 5.455 7.209 1.00 0.00 N ATOM 263 CA ARG A 21 -2.703 5.903 5.809 1.00 0.00 C ATOM 264 C ARG A 21 -3.659 5.157 4.869 1.00 0.00 C ATOM 265 O ARG A 21 -3.406 4.028 4.500 1.00 0.00 O ATOM 266 CB ARG A 21 -1.258 5.598 5.408 1.00 0.00 C ATOM 267 CG ARG A 21 -0.414 6.869 5.535 1.00 0.00 C ATOM 268 CD ARG A 21 -0.414 7.617 4.201 1.00 0.00 C ATOM 269 NE ARG A 21 0.717 7.132 3.362 1.00 0.00 N ATOM 270 CZ ARG A 21 1.902 6.980 3.890 1.00 0.00 C ATOM 271 NH1 ARG A 21 2.618 8.026 4.201 1.00 0.00 N ATOM 272 NH2 ARG A 21 2.368 5.781 4.113 1.00 0.00 N ATOM 0 H ARG A 21 -3.215 4.481 7.311 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.885 6.975 5.737 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.851 4.813 6.045 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.224 5.227 4.384 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.815 7.508 6.322 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.606 6.614 5.821 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.360 7.459 3.683 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.320 8.689 4.373 1.00 0.00 H new ATOM 0 HE ARG A 21 0.566 6.919 2.376 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.252 8.963 4.032 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.543 7.906 4.613 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.807 4.963 3.875 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.293 5.662 4.525 1.00 0.00 H new ATOM 286 N PRO A 22 -4.731 5.813 4.502 1.00 0.00 N ATOM 287 CA PRO A 22 -5.737 5.232 3.596 1.00 0.00 C ATOM 288 C PRO A 22 -5.219 5.258 2.157 1.00 0.00 C ATOM 289 O PRO A 22 -5.187 6.289 1.514 1.00 0.00 O ATOM 290 CB PRO A 22 -6.950 6.151 3.769 1.00 0.00 C ATOM 291 CG PRO A 22 -6.407 7.493 4.312 1.00 0.00 C ATOM 292 CD PRO A 22 -5.037 7.188 4.947 1.00 0.00 C ATOM 0 HA PRO A 22 -5.973 4.191 3.815 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.466 6.296 2.820 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.672 5.716 4.460 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.308 8.224 3.510 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.089 7.918 5.048 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.277 7.894 4.612 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.078 7.255 6.034 1.00 0.00 H new ATOM 300 N LEU A 23 -4.802 4.132 1.648 1.00 0.00 N ATOM 301 CA LEU A 23 -4.275 4.093 0.256 1.00 0.00 C ATOM 302 C LEU A 23 -5.222 3.284 -0.630 1.00 0.00 C ATOM 303 O LEU A 23 -5.456 2.115 -0.399 1.00 0.00 O ATOM 304 CB LEU A 23 -2.888 3.443 0.264 1.00 0.00 C ATOM 305 CG LEU A 23 -1.909 4.344 1.018 1.00 0.00 C ATOM 306 CD1 LEU A 23 -0.517 3.710 1.010 1.00 0.00 C ATOM 307 CD2 LEU A 23 -1.849 5.713 0.337 1.00 0.00 C ATOM 0 H LEU A 23 -4.804 3.237 2.137 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.201 5.107 -0.138 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.936 2.463 0.738 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.542 3.286 -0.758 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.246 4.463 2.048 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.179 4.354 1.548 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.559 2.735 1.495 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.178 3.589 -0.019 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.151 6.356 0.874 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.513 5.593 -0.693 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.840 6.167 0.344 1.00 0.00 H new ATOM 319 N CYS A 24 -5.767 3.893 -1.649 1.00 0.00 N ATOM 320 CA CYS A 24 -6.698 3.149 -2.545 1.00 0.00 C ATOM 321 C CYS A 24 -5.901 2.484 -3.662 1.00 0.00 C ATOM 322 O CYS A 24 -5.619 3.095 -4.669 1.00 0.00 O ATOM 323 CB CYS A 24 -7.699 4.120 -3.166 1.00 0.00 C ATOM 324 SG CYS A 24 -9.069 3.186 -3.891 1.00 0.00 S ATOM 0 H CYS A 24 -5.609 4.869 -1.899 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.228 2.395 -1.964 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.074 4.808 -2.408 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.211 4.724 -3.931 1.00 0.00 H new ATOM 329 N GLY A 25 -5.539 1.240 -3.501 1.00 0.00 N ATOM 330 CA GLY A 25 -4.758 0.554 -4.569 1.00 0.00 C ATOM 331 C GLY A 25 -5.506 0.656 -5.897 1.00 0.00 C ATOM 332 O GLY A 25 -6.716 0.750 -5.927 1.00 0.00 O ATOM 0 H GLY A 25 -5.749 0.672 -2.680 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.771 1.008 -4.660 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.605 -0.493 -4.306 1.00 0.00 H new ATOM 336 N SER A 26 -4.792 0.635 -6.998 1.00 0.00 N ATOM 337 CA SER A 26 -5.462 0.730 -8.331 1.00 0.00 C ATOM 338 C SER A 26 -6.586 -0.303 -8.438 1.00 0.00 C ATOM 339 O SER A 26 -7.438 -0.213 -9.301 1.00 0.00 O ATOM 340 CB SER A 26 -4.437 0.470 -9.433 1.00 0.00 C ATOM 341 OG SER A 26 -4.447 1.557 -10.349 1.00 0.00 O ATOM 0 H SER A 26 -3.776 0.556 -7.029 1.00 0.00 H new ATOM 0 HA SER A 26 -5.885 1.729 -8.441 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.443 0.353 -9.001 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.671 -0.460 -9.951 1.00 0.00 H new ATOM 0 HG SER A 26 -3.955 2.313 -9.965 1.00 0.00 H new ATOM 347 N ASP A 27 -6.603 -1.287 -7.580 1.00 0.00 N ATOM 348 CA ASP A 27 -7.678 -2.317 -7.647 1.00 0.00 C ATOM 349 C ASP A 27 -8.964 -1.785 -7.001 1.00 0.00 C ATOM 350 O ASP A 27 -9.867 -2.536 -6.687 1.00 0.00 O ATOM 351 CB ASP A 27 -7.224 -3.577 -6.906 1.00 0.00 C ATOM 352 CG ASP A 27 -7.258 -3.327 -5.395 1.00 0.00 C ATOM 353 OD1 ASP A 27 -6.815 -2.270 -4.979 1.00 0.00 O ATOM 354 OD2 ASP A 27 -7.728 -4.199 -4.683 1.00 0.00 O ATOM 0 H ASP A 27 -5.919 -1.422 -6.836 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.876 -2.553 -8.693 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.874 -4.414 -7.161 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.216 -3.850 -7.217 1.00 0.00 H new ATOM 359 N ASN A 28 -9.059 -0.496 -6.801 1.00 0.00 N ATOM 360 CA ASN A 28 -10.284 0.075 -6.180 1.00 0.00 C ATOM 361 C ASN A 28 -10.434 -0.469 -4.759 1.00 0.00 C ATOM 362 O ASN A 28 -11.521 -0.785 -4.319 1.00 0.00 O ATOM 363 CB ASN A 28 -11.509 -0.318 -7.010 1.00 0.00 C ATOM 364 CG ASN A 28 -12.420 0.898 -7.183 1.00 0.00 C ATOM 365 OD1 ASN A 28 -13.059 1.053 -8.205 1.00 0.00 O ATOM 366 ND2 ASN A 28 -12.509 1.774 -6.221 1.00 0.00 N ATOM 0 H ASN A 28 -8.338 0.184 -7.042 1.00 0.00 H new ATOM 0 HA ASN A 28 -10.203 1.161 -6.147 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -11.196 -0.693 -7.985 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -12.052 -1.125 -6.517 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -13.114 2.588 -6.327 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -11.973 1.645 -5.363 1.00 0.00 H new ATOM 373 N LYS A 29 -9.352 -0.583 -4.035 1.00 0.00 N ATOM 374 CA LYS A 29 -9.451 -1.113 -2.646 1.00 0.00 C ATOM 375 C LYS A 29 -8.736 -0.178 -1.672 1.00 0.00 C ATOM 376 O LYS A 29 -7.689 0.358 -1.965 1.00 0.00 O ATOM 377 CB LYS A 29 -8.817 -2.503 -2.580 1.00 0.00 C ATOM 378 CG LYS A 29 -8.959 -3.063 -1.163 1.00 0.00 C ATOM 379 CD LYS A 29 -9.604 -4.451 -1.222 1.00 0.00 C ATOM 380 CE LYS A 29 -9.026 -5.331 -0.111 1.00 0.00 C ATOM 381 NZ LYS A 29 -9.764 -6.626 -0.065 1.00 0.00 N ATOM 0 H LYS A 29 -8.412 -0.334 -4.343 1.00 0.00 H new ATOM 0 HA LYS A 29 -10.503 -1.178 -2.367 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.300 -3.169 -3.295 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.764 -2.447 -2.857 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.981 -3.125 -0.686 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.568 -2.393 -0.556 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.685 -4.366 -1.108 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.421 -4.908 -2.195 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -7.966 -5.511 -0.290 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.105 -4.821 0.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.371 -7.223 0.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.770 -6.445 0.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.666 -7.114 -0.978 1.00 0.00 H new ATOM 395 N THR A 30 -9.295 0.016 -0.507 1.00 0.00 N ATOM 396 CA THR A 30 -8.647 0.913 0.492 1.00 0.00 C ATOM 397 C THR A 30 -7.610 0.116 1.288 1.00 0.00 C ATOM 398 O THR A 30 -7.791 -1.051 1.570 1.00 0.00 O ATOM 399 CB THR A 30 -9.709 1.470 1.443 1.00 0.00 C ATOM 400 OG1 THR A 30 -10.643 2.247 0.706 1.00 0.00 O ATOM 401 CG2 THR A 30 -9.038 2.345 2.502 1.00 0.00 C ATOM 0 H THR A 30 -10.172 -0.408 -0.205 1.00 0.00 H new ATOM 0 HA THR A 30 -8.155 1.739 -0.021 1.00 0.00 H new ATOM 0 HB THR A 30 -10.228 0.645 1.931 1.00 0.00 H new ATOM 0 HG1 THR A 30 -11.324 2.603 1.314 1.00 0.00 H new ATOM 0 HG21 THR A 30 -9.795 2.742 3.179 1.00 0.00 H new ATOM 0 HG22 THR A 30 -8.322 1.748 3.067 1.00 0.00 H new ATOM 0 HG23 THR A 30 -8.518 3.170 2.016 1.00 0.00 H new ATOM 409 N TYR A 31 -6.518 0.736 1.643 1.00 0.00 N ATOM 410 CA TYR A 31 -5.467 0.025 2.404 1.00 0.00 C ATOM 411 C TYR A 31 -5.291 0.676 3.771 1.00 0.00 C ATOM 412 O TYR A 31 -5.709 1.794 4.002 1.00 0.00 O ATOM 413 CB TYR A 31 -4.168 0.106 1.619 1.00 0.00 C ATOM 414 CG TYR A 31 -4.351 -0.556 0.273 1.00 0.00 C ATOM 415 CD1 TYR A 31 -5.278 -1.596 0.117 1.00 0.00 C ATOM 416 CD2 TYR A 31 -3.593 -0.129 -0.820 1.00 0.00 C ATOM 417 CE1 TYR A 31 -5.442 -2.205 -1.132 1.00 0.00 C ATOM 418 CE2 TYR A 31 -3.757 -0.739 -2.070 1.00 0.00 C ATOM 419 CZ TYR A 31 -4.683 -1.778 -2.225 1.00 0.00 C ATOM 420 OH TYR A 31 -4.846 -2.381 -3.454 1.00 0.00 O ATOM 0 H TYR A 31 -6.313 1.713 1.434 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.749 -1.018 2.549 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.875 1.147 1.487 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.366 -0.384 2.171 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.865 -1.927 0.961 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.879 0.673 -0.701 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.156 -3.006 -1.252 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.170 -0.408 -2.914 1.00 0.00 H new ATOM 0 HH TYR A 31 -5.795 -2.373 -3.699 1.00 0.00 H new ATOM 430 N GLY A 32 -4.674 -0.023 4.678 1.00 0.00 N ATOM 431 CA GLY A 32 -4.466 0.536 6.039 1.00 0.00 C ATOM 432 C GLY A 32 -3.282 1.499 6.019 1.00 0.00 C ATOM 433 O GLY A 32 -3.204 2.409 6.819 1.00 0.00 O ATOM 0 H GLY A 32 -4.303 -0.962 4.535 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.365 1.055 6.372 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.281 -0.269 6.750 1.00 0.00 H new ATOM 437 N ASN A 33 -2.365 1.311 5.106 1.00 0.00 N ATOM 438 CA ASN A 33 -1.188 2.226 5.038 1.00 0.00 C ATOM 439 C ASN A 33 -0.172 1.707 4.016 1.00 0.00 C ATOM 440 O ASN A 33 -0.451 0.826 3.230 1.00 0.00 O ATOM 441 CB ASN A 33 -0.517 2.312 6.413 1.00 0.00 C ATOM 442 CG ASN A 33 -0.129 0.908 6.882 1.00 0.00 C ATOM 443 OD1 ASN A 33 -0.291 -0.054 6.157 1.00 0.00 O ATOM 444 ND2 ASN A 33 0.382 0.750 8.072 1.00 0.00 N ATOM 0 H ASN A 33 -2.380 0.567 4.408 1.00 0.00 H new ATOM 0 HA ASN A 33 -1.533 3.214 4.734 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.368 2.946 6.358 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -1.195 2.772 7.132 1.00 0.00 H new ATOM 0 HD21 ASN A 33 0.646 -0.181 8.394 1.00 0.00 H new ATOM 0 HD22 ASN A 33 0.518 1.558 8.680 1.00 0.00 H new ATOM 451 N LYS A 34 1.002 2.272 4.025 1.00 0.00 N ATOM 452 CA LYS A 34 2.065 1.858 3.067 1.00 0.00 C ATOM 453 C LYS A 34 2.524 0.425 3.356 1.00 0.00 C ATOM 454 O LYS A 34 3.103 -0.226 2.509 1.00 0.00 O ATOM 455 CB LYS A 34 3.255 2.811 3.201 1.00 0.00 C ATOM 456 CG LYS A 34 4.431 2.289 2.375 1.00 0.00 C ATOM 457 CD LYS A 34 5.508 3.372 2.281 1.00 0.00 C ATOM 458 CE LYS A 34 6.044 3.680 3.681 1.00 0.00 C ATOM 459 NZ LYS A 34 6.643 2.448 4.264 1.00 0.00 N ATOM 0 H LYS A 34 1.275 3.016 4.667 1.00 0.00 H new ATOM 0 HA LYS A 34 1.664 1.896 2.054 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.974 3.808 2.862 1.00 0.00 H new ATOM 0 HB3 LYS A 34 3.545 2.900 4.248 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.842 1.391 2.835 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.093 2.010 1.377 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.319 3.038 1.634 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.093 4.274 1.832 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.791 4.472 3.630 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.238 4.043 4.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.291 2.708 5.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.888 1.838 4.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.169 1.936 3.527 1.00 0.00 H new ATOM 473 N CYS A 35 2.279 -0.081 4.536 1.00 0.00 N ATOM 474 CA CYS A 35 2.713 -1.474 4.840 1.00 0.00 C ATOM 475 C CYS A 35 1.788 -2.449 4.116 1.00 0.00 C ATOM 476 O CYS A 35 2.224 -3.425 3.538 1.00 0.00 O ATOM 477 CB CYS A 35 2.646 -1.731 6.347 1.00 0.00 C ATOM 478 SG CYS A 35 3.128 -3.444 6.683 1.00 0.00 S ATOM 0 H CYS A 35 1.802 0.405 5.295 1.00 0.00 H new ATOM 0 HA CYS A 35 3.741 -1.614 4.505 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.308 -1.044 6.875 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.637 -1.546 6.715 1.00 0.00 H new ATOM 483 N ASN A 36 0.512 -2.184 4.135 1.00 0.00 N ATOM 484 CA ASN A 36 -0.449 -3.079 3.442 1.00 0.00 C ATOM 485 C ASN A 36 -0.345 -2.839 1.935 1.00 0.00 C ATOM 486 O ASN A 36 -0.776 -3.644 1.131 1.00 0.00 O ATOM 487 CB ASN A 36 -1.859 -2.746 3.917 1.00 0.00 C ATOM 488 CG ASN A 36 -2.587 -4.032 4.304 1.00 0.00 C ATOM 489 OD1 ASN A 36 -3.076 -4.749 3.454 1.00 0.00 O ATOM 490 ND2 ASN A 36 -2.680 -4.353 5.564 1.00 0.00 N ATOM 0 H ASN A 36 0.093 -1.381 4.604 1.00 0.00 H new ATOM 0 HA ASN A 36 -0.225 -4.123 3.663 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.816 -2.070 4.771 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -2.407 -2.229 3.129 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -3.164 -5.208 5.838 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -2.269 -3.749 6.276 1.00 0.00 H new ATOM 497 N PHE A 37 0.225 -1.730 1.553 1.00 0.00 N ATOM 498 CA PHE A 37 0.369 -1.408 0.105 1.00 0.00 C ATOM 499 C PHE A 37 1.595 -2.128 -0.469 1.00 0.00 C ATOM 500 O PHE A 37 1.566 -2.636 -1.573 1.00 0.00 O ATOM 501 CB PHE A 37 0.551 0.103 -0.058 1.00 0.00 C ATOM 502 CG PHE A 37 0.535 0.460 -1.528 1.00 0.00 C ATOM 503 CD1 PHE A 37 -0.629 0.272 -2.280 1.00 0.00 C ATOM 504 CD2 PHE A 37 1.687 0.976 -2.135 1.00 0.00 C ATOM 505 CE1 PHE A 37 -0.646 0.602 -3.641 1.00 0.00 C ATOM 506 CE2 PHE A 37 1.671 1.304 -3.496 1.00 0.00 C ATOM 507 CZ PHE A 37 0.505 1.117 -4.249 1.00 0.00 C ATOM 0 H PHE A 37 0.601 -1.026 2.188 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.524 -1.735 -0.428 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.245 0.634 0.464 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.493 0.417 0.393 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -1.516 -0.128 -1.811 1.00 0.00 H new ATOM 0 HD2 PHE A 37 2.586 1.121 -1.554 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -1.546 0.459 -4.221 1.00 0.00 H new ATOM 0 HE2 PHE A 37 2.559 1.702 -3.966 1.00 0.00 H new ATOM 0 HZ PHE A 37 0.494 1.370 -5.299 1.00 0.00 H new ATOM 517 N CYS A 38 2.672 -2.171 0.268 1.00 0.00 N ATOM 518 CA CYS A 38 3.899 -2.849 -0.240 1.00 0.00 C ATOM 519 C CYS A 38 3.705 -4.363 -0.189 1.00 0.00 C ATOM 520 O CYS A 38 4.174 -5.088 -1.044 1.00 0.00 O ATOM 521 CB CYS A 38 5.098 -2.459 0.628 1.00 0.00 C ATOM 522 SG CYS A 38 5.636 -0.786 0.202 1.00 0.00 S ATOM 0 H CYS A 38 2.755 -1.766 1.200 1.00 0.00 H new ATOM 0 HA CYS A 38 4.081 -2.541 -1.269 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.827 -2.507 1.683 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.915 -3.164 0.476 1.00 0.00 H new ATOM 527 N ASN A 39 3.016 -4.848 0.804 1.00 0.00 N ATOM 528 CA ASN A 39 2.793 -6.317 0.901 1.00 0.00 C ATOM 529 C ASN A 39 1.731 -6.721 -0.115 1.00 0.00 C ATOM 530 O ASN A 39 1.879 -7.690 -0.832 1.00 0.00 O ATOM 531 CB ASN A 39 2.328 -6.678 2.314 1.00 0.00 C ATOM 532 CG ASN A 39 3.439 -7.440 3.041 1.00 0.00 C ATOM 533 OD1 ASN A 39 4.057 -8.319 2.475 1.00 0.00 O ATOM 534 ND2 ASN A 39 3.721 -7.140 4.281 1.00 0.00 N ATOM 0 H ASN A 39 2.598 -4.293 1.551 1.00 0.00 H new ATOM 0 HA ASN A 39 3.722 -6.847 0.692 1.00 0.00 H new ATOM 0 HB2 ASN A 39 2.072 -5.773 2.866 1.00 0.00 H new ATOM 0 HB3 ASN A 39 1.426 -7.288 2.266 1.00 0.00 H new ATOM 0 HD21 ASN A 39 4.459 -7.644 4.772 1.00 0.00 H new ATOM 0 HD22 ASN A 39 3.203 -6.402 4.758 1.00 0.00 H new ATOM 541 N ALA A 40 0.674 -5.969 -0.205 1.00 0.00 N ATOM 542 CA ALA A 40 -0.377 -6.297 -1.201 1.00 0.00 C ATOM 543 C ALA A 40 0.266 -6.239 -2.583 1.00 0.00 C ATOM 544 O ALA A 40 -0.215 -6.817 -3.538 1.00 0.00 O ATOM 545 CB ALA A 40 -1.513 -5.275 -1.112 1.00 0.00 C ATOM 0 H ALA A 40 0.493 -5.144 0.366 1.00 0.00 H new ATOM 0 HA ALA A 40 -0.791 -7.287 -1.012 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.281 -5.520 -1.845 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.945 -5.298 -0.112 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -1.122 -4.278 -1.316 1.00 0.00 H new ATOM 551 N VAL A 41 1.369 -5.547 -2.685 1.00 0.00 N ATOM 552 CA VAL A 41 2.075 -5.446 -3.991 1.00 0.00 C ATOM 553 C VAL A 41 2.961 -6.678 -4.180 1.00 0.00 C ATOM 554 O VAL A 41 3.157 -7.147 -5.284 1.00 0.00 O ATOM 555 CB VAL A 41 2.946 -4.189 -4.003 1.00 0.00 C ATOM 556 CG1 VAL A 41 3.882 -4.229 -5.212 1.00 0.00 C ATOM 557 CG2 VAL A 41 2.051 -2.950 -4.089 1.00 0.00 C ATOM 0 H VAL A 41 1.812 -5.046 -1.915 1.00 0.00 H new ATOM 0 HA VAL A 41 1.345 -5.390 -4.799 1.00 0.00 H new ATOM 0 HB VAL A 41 3.537 -4.147 -3.088 1.00 0.00 H new ATOM 0 HG11 VAL A 41 4.503 -3.333 -5.221 1.00 0.00 H new ATOM 0 HG12 VAL A 41 4.519 -5.111 -5.150 1.00 0.00 H new ATOM 0 HG13 VAL A 41 3.292 -4.271 -6.128 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.671 -2.053 -4.098 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.460 -2.991 -5.004 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.384 -2.922 -3.227 1.00 0.00 H new ATOM 567 N VAL A 42 3.498 -7.209 -3.112 1.00 0.00 N ATOM 568 CA VAL A 42 4.369 -8.412 -3.248 1.00 0.00 C ATOM 569 C VAL A 42 3.500 -9.645 -3.507 1.00 0.00 C ATOM 570 O VAL A 42 3.937 -10.607 -4.108 1.00 0.00 O ATOM 571 CB VAL A 42 5.172 -8.615 -1.963 1.00 0.00 C ATOM 572 CG1 VAL A 42 6.122 -9.799 -2.141 1.00 0.00 C ATOM 573 CG2 VAL A 42 5.986 -7.351 -1.669 1.00 0.00 C ATOM 0 H VAL A 42 3.372 -6.865 -2.160 1.00 0.00 H new ATOM 0 HA VAL A 42 5.055 -8.268 -4.083 1.00 0.00 H new ATOM 0 HB VAL A 42 4.492 -8.813 -1.134 1.00 0.00 H new ATOM 0 HG11 VAL A 42 6.696 -9.946 -1.226 1.00 0.00 H new ATOM 0 HG12 VAL A 42 5.546 -10.699 -2.356 1.00 0.00 H new ATOM 0 HG13 VAL A 42 6.803 -9.598 -2.968 1.00 0.00 H new ATOM 0 HG21 VAL A 42 6.560 -7.493 -0.753 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.667 -7.156 -2.497 1.00 0.00 H new ATOM 0 HG23 VAL A 42 5.311 -6.504 -1.547 1.00 0.00 H new ATOM 583 N GLU A 43 2.274 -9.625 -3.063 1.00 0.00 N ATOM 584 CA GLU A 43 1.381 -10.794 -3.290 1.00 0.00 C ATOM 585 C GLU A 43 0.780 -10.706 -4.694 1.00 0.00 C ATOM 586 O GLU A 43 0.659 -11.694 -5.392 1.00 0.00 O ATOM 587 CB GLU A 43 0.257 -10.788 -2.250 1.00 0.00 C ATOM 588 CG GLU A 43 0.858 -10.851 -0.843 1.00 0.00 C ATOM 589 CD GLU A 43 0.029 -11.803 0.023 1.00 0.00 C ATOM 590 OE1 GLU A 43 0.337 -12.984 0.028 1.00 0.00 O ATOM 591 OE2 GLU A 43 -0.895 -11.335 0.665 1.00 0.00 O ATOM 0 H GLU A 43 1.852 -8.849 -2.553 1.00 0.00 H new ATOM 0 HA GLU A 43 1.955 -11.716 -3.196 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -0.347 -9.887 -2.358 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.406 -11.638 -2.411 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.892 -11.194 -0.892 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.873 -9.856 -0.397 1.00 0.00 H new ATOM 598 N SER A 44 0.402 -9.529 -5.113 1.00 0.00 N ATOM 599 CA SER A 44 -0.190 -9.375 -6.473 1.00 0.00 C ATOM 600 C SER A 44 0.912 -9.506 -7.529 1.00 0.00 C ATOM 601 O SER A 44 0.644 -9.604 -8.708 1.00 0.00 O ATOM 602 CB SER A 44 -0.853 -8.001 -6.588 1.00 0.00 C ATOM 603 OG SER A 44 -2.202 -8.166 -7.009 1.00 0.00 O ATOM 0 H SER A 44 0.477 -8.667 -4.573 1.00 0.00 H new ATOM 0 HA SER A 44 -0.938 -10.152 -6.634 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.820 -7.486 -5.628 1.00 0.00 H new ATOM 0 HB3 SER A 44 -0.310 -7.381 -7.301 1.00 0.00 H new ATOM 0 HG SER A 44 -2.221 -8.401 -7.960 1.00 0.00 H new ATOM 609 N ASN A 45 2.148 -9.522 -7.108 1.00 0.00 N ATOM 610 CA ASN A 45 3.268 -9.660 -8.077 1.00 0.00 C ATOM 611 C ASN A 45 3.303 -8.457 -9.023 1.00 0.00 C ATOM 612 O ASN A 45 3.702 -8.567 -10.166 1.00 0.00 O ATOM 613 CB ASN A 45 3.068 -10.937 -8.887 1.00 0.00 C ATOM 614 CG ASN A 45 3.846 -12.082 -8.239 1.00 0.00 C ATOM 615 OD1 ASN A 45 4.207 -12.008 -7.081 1.00 0.00 O ATOM 616 ND2 ASN A 45 4.119 -13.149 -8.939 1.00 0.00 N ATOM 0 H ASN A 45 2.429 -9.445 -6.131 1.00 0.00 H new ATOM 0 HA ASN A 45 4.211 -9.705 -7.532 1.00 0.00 H new ATOM 0 HB2 ASN A 45 2.008 -11.186 -8.936 1.00 0.00 H new ATOM 0 HB3 ASN A 45 3.408 -10.787 -9.912 1.00 0.00 H new ATOM 0 HD21 ASN A 45 4.635 -13.920 -8.514 1.00 0.00 H new ATOM 0 HD22 ASN A 45 3.817 -13.212 -9.911 1.00 0.00 H new ATOM 623 N GLY A 46 2.897 -7.309 -8.559 1.00 0.00 N ATOM 624 CA GLY A 46 2.919 -6.105 -9.437 1.00 0.00 C ATOM 625 C GLY A 46 1.533 -5.877 -10.040 1.00 0.00 C ATOM 626 O GLY A 46 1.291 -4.888 -10.704 1.00 0.00 O ATOM 0 H GLY A 46 2.552 -7.152 -7.612 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.224 -5.230 -8.862 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.654 -6.236 -10.231 1.00 0.00 H new ATOM 630 N THR A 47 0.618 -6.779 -9.816 1.00 0.00 N ATOM 631 CA THR A 47 -0.749 -6.603 -10.380 1.00 0.00 C ATOM 632 C THR A 47 -1.552 -5.650 -9.490 1.00 0.00 C ATOM 633 O THR A 47 -2.675 -5.302 -9.792 1.00 0.00 O ATOM 634 CB THR A 47 -1.452 -7.962 -10.442 1.00 0.00 C ATOM 635 OG1 THR A 47 -1.407 -8.578 -9.163 1.00 0.00 O ATOM 636 CG2 THR A 47 -0.747 -8.853 -11.466 1.00 0.00 C ATOM 0 H THR A 47 0.757 -7.628 -9.268 1.00 0.00 H new ATOM 0 HA THR A 47 -0.677 -6.184 -11.384 1.00 0.00 H new ATOM 0 HB THR A 47 -2.491 -7.821 -10.739 1.00 0.00 H new ATOM 0 HG1 THR A 47 -0.826 -9.366 -9.200 1.00 0.00 H new ATOM 0 HG21 THR A 47 -1.246 -9.821 -11.511 1.00 0.00 H new ATOM 0 HG22 THR A 47 -0.784 -8.379 -12.447 1.00 0.00 H new ATOM 0 HG23 THR A 47 0.293 -8.995 -11.171 1.00 0.00 H new ATOM 644 N LEU A 48 -0.980 -5.223 -8.397 1.00 0.00 N ATOM 645 CA LEU A 48 -1.706 -4.290 -7.489 1.00 0.00 C ATOM 646 C LEU A 48 -0.918 -2.984 -7.376 1.00 0.00 C ATOM 647 O LEU A 48 0.042 -2.888 -6.638 1.00 0.00 O ATOM 648 CB LEU A 48 -1.838 -4.928 -6.105 1.00 0.00 C ATOM 649 CG LEU A 48 -2.565 -3.968 -5.163 1.00 0.00 C ATOM 650 CD1 LEU A 48 -3.692 -4.713 -4.442 1.00 0.00 C ATOM 651 CD2 LEU A 48 -1.575 -3.423 -4.132 1.00 0.00 C ATOM 0 H LEU A 48 -0.041 -5.480 -8.094 1.00 0.00 H new ATOM 0 HA LEU A 48 -2.699 -4.085 -7.890 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -2.387 -5.867 -6.178 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.851 -5.165 -5.708 1.00 0.00 H new ATOM 0 HG LEU A 48 -2.986 -3.143 -5.738 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -4.210 -4.028 -3.771 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -4.397 -5.104 -5.175 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.273 -5.538 -3.866 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -2.091 -2.738 -3.459 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.156 -4.249 -3.558 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.772 -2.893 -4.644 1.00 0.00 H new ATOM 663 N THR A 49 -1.310 -1.977 -8.109 1.00 0.00 N ATOM 664 CA THR A 49 -0.575 -0.683 -8.046 1.00 0.00 C ATOM 665 C THR A 49 -1.303 0.280 -7.110 1.00 0.00 C ATOM 666 O THR A 49 -1.985 -0.122 -6.188 1.00 0.00 O ATOM 667 CB THR A 49 -0.479 -0.070 -9.452 1.00 0.00 C ATOM 668 OG1 THR A 49 -1.559 0.827 -9.658 1.00 0.00 O ATOM 669 CG2 THR A 49 -0.523 -1.178 -10.507 1.00 0.00 C ATOM 0 H THR A 49 -2.106 -1.995 -8.747 1.00 0.00 H new ATOM 0 HA THR A 49 0.430 -0.861 -7.664 1.00 0.00 H new ATOM 0 HB THR A 49 0.463 0.472 -9.541 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.494 1.217 -10.555 1.00 0.00 H new ATOM 0 HG21 THR A 49 -0.455 -0.737 -11.501 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.314 -1.859 -10.354 1.00 0.00 H new ATOM 0 HG23 THR A 49 -1.460 -1.728 -10.418 1.00 0.00 H new ATOM 677 N LEU A 50 -1.151 1.548 -7.344 1.00 0.00 N ATOM 678 CA LEU A 50 -1.813 2.568 -6.486 1.00 0.00 C ATOM 679 C LEU A 50 -2.897 3.274 -7.302 1.00 0.00 C ATOM 680 O LEU A 50 -2.791 3.409 -8.505 1.00 0.00 O ATOM 681 CB LEU A 50 -0.766 3.588 -6.027 1.00 0.00 C ATOM 682 CG LEU A 50 -1.451 4.792 -5.381 1.00 0.00 C ATOM 683 CD1 LEU A 50 -0.833 5.052 -4.007 1.00 0.00 C ATOM 684 CD2 LEU A 50 -1.257 6.023 -6.271 1.00 0.00 C ATOM 0 H LEU A 50 -0.588 1.929 -8.104 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.264 2.093 -5.615 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -0.083 3.124 -5.316 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.167 3.914 -6.878 1.00 0.00 H new ATOM 0 HG LEU A 50 -2.516 4.589 -5.267 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -1.321 5.911 -3.545 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.969 4.174 -3.375 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.232 5.257 -4.120 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.745 6.884 -5.813 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -0.192 6.226 -6.383 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -1.696 5.836 -7.251 1.00 0.00 H new ATOM 696 N SER A 51 -3.937 3.724 -6.662 1.00 0.00 N ATOM 697 CA SER A 51 -5.026 4.420 -7.398 1.00 0.00 C ATOM 698 C SER A 51 -5.059 5.887 -6.977 1.00 0.00 C ATOM 699 O SER A 51 -5.270 6.771 -7.782 1.00 0.00 O ATOM 700 CB SER A 51 -6.367 3.762 -7.069 1.00 0.00 C ATOM 701 OG SER A 51 -7.256 3.932 -8.167 1.00 0.00 O ATOM 0 H SER A 51 -4.081 3.639 -5.656 1.00 0.00 H new ATOM 0 HA SER A 51 -4.845 4.352 -8.471 1.00 0.00 H new ATOM 0 HB2 SER A 51 -6.224 2.701 -6.863 1.00 0.00 H new ATOM 0 HB3 SER A 51 -6.792 4.207 -6.169 1.00 0.00 H new ATOM 0 HG SER A 51 -8.116 3.510 -7.960 1.00 0.00 H new ATOM 707 N HIS A 52 -4.838 6.154 -5.717 1.00 0.00 N ATOM 708 CA HIS A 52 -4.844 7.559 -5.239 1.00 0.00 C ATOM 709 C HIS A 52 -4.615 7.568 -3.721 1.00 0.00 C ATOM 710 O HIS A 52 -5.441 7.124 -2.948 1.00 0.00 O ATOM 711 CB HIS A 52 -6.184 8.234 -5.606 1.00 0.00 C ATOM 712 CG HIS A 52 -7.190 8.078 -4.494 1.00 0.00 C ATOM 713 ND1 HIS A 52 -8.019 6.971 -4.395 1.00 0.00 N ATOM 714 CD2 HIS A 52 -7.500 8.876 -3.422 1.00 0.00 C ATOM 715 CE1 HIS A 52 -8.779 7.133 -3.295 1.00 0.00 C ATOM 716 NE2 HIS A 52 -8.501 8.278 -2.667 1.00 0.00 N ATOM 0 H HIS A 52 -4.653 5.454 -4.999 1.00 0.00 H new ATOM 0 HA HIS A 52 -4.044 8.123 -5.719 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -6.019 9.293 -5.806 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -6.578 7.794 -6.522 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -7.036 9.825 -3.199 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -9.522 6.424 -2.962 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -8.932 8.637 -1.815 1.00 0.00 H new ATOM 724 N PHE A 53 -3.487 8.057 -3.297 1.00 0.00 N ATOM 725 CA PHE A 53 -3.185 8.099 -1.842 1.00 0.00 C ATOM 726 C PHE A 53 -4.423 8.572 -1.077 1.00 0.00 C ATOM 727 O PHE A 53 -4.654 9.754 -0.922 1.00 0.00 O ATOM 728 CB PHE A 53 -2.034 9.073 -1.603 1.00 0.00 C ATOM 729 CG PHE A 53 -0.833 8.641 -2.406 1.00 0.00 C ATOM 730 CD1 PHE A 53 0.000 7.624 -1.927 1.00 0.00 C ATOM 731 CD2 PHE A 53 -0.555 9.257 -3.633 1.00 0.00 C ATOM 732 CE1 PHE A 53 1.114 7.223 -2.674 1.00 0.00 C ATOM 733 CE2 PHE A 53 0.558 8.855 -4.379 1.00 0.00 C ATOM 734 CZ PHE A 53 1.393 7.839 -3.900 1.00 0.00 C ATOM 0 H PHE A 53 -2.755 8.432 -3.900 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.906 7.105 -1.493 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.332 10.082 -1.889 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -1.784 9.103 -0.543 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.216 7.149 -0.982 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.199 10.041 -4.003 1.00 0.00 H new ATOM 0 HE1 PHE A 53 1.758 6.439 -2.305 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.773 9.329 -5.325 1.00 0.00 H new ATOM 0 HZ PHE A 53 2.253 7.530 -4.476 1.00 0.00 H new ATOM 744 N GLY A 54 -5.224 7.660 -0.604 1.00 0.00 N ATOM 745 CA GLY A 54 -6.449 8.056 0.145 1.00 0.00 C ATOM 746 C GLY A 54 -7.521 6.982 -0.047 1.00 0.00 C ATOM 747 O GLY A 54 -7.512 6.251 -1.015 1.00 0.00 O ATOM 0 H GLY A 54 -5.083 6.655 -0.704 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.221 8.174 1.204 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -6.813 9.019 -0.212 1.00 0.00 H new ATOM 751 N LYS A 55 -8.446 6.879 0.867 1.00 0.00 N ATOM 752 CA LYS A 55 -9.512 5.849 0.729 1.00 0.00 C ATOM 753 C LYS A 55 -10.395 6.189 -0.473 1.00 0.00 C ATOM 754 O LYS A 55 -10.510 7.332 -0.867 1.00 0.00 O ATOM 755 CB LYS A 55 -10.365 5.820 1.999 1.00 0.00 C ATOM 756 CG LYS A 55 -11.248 7.069 2.052 1.00 0.00 C ATOM 757 CD LYS A 55 -11.978 7.124 3.396 1.00 0.00 C ATOM 758 CE LYS A 55 -13.378 6.529 3.242 1.00 0.00 C ATOM 759 NZ LYS A 55 -14.008 6.380 4.586 1.00 0.00 N ATOM 0 H LYS A 55 -8.509 7.462 1.701 1.00 0.00 H new ATOM 0 HA LYS A 55 -9.055 4.871 0.579 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -10.985 4.923 2.013 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -9.724 5.778 2.879 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -10.639 7.963 1.921 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -11.969 7.052 1.235 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -11.417 6.571 4.149 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -12.046 8.155 3.743 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -13.991 7.173 2.611 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -13.320 5.560 2.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -14.960 5.975 4.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -13.427 5.749 5.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -14.077 7.312 5.042 1.00 0.00 H new ATOM 773 N CYS A 56 -11.018 5.203 -1.059 1.00 0.00 N ATOM 774 CA CYS A 56 -11.891 5.471 -2.235 1.00 0.00 C ATOM 775 C CYS A 56 -13.340 5.627 -1.770 1.00 0.00 C ATOM 776 O CYS A 56 -14.093 4.680 -1.916 1.00 0.00 O ATOM 777 CB CYS A 56 -11.794 4.301 -3.217 1.00 0.00 C ATOM 778 SG CYS A 56 -10.435 4.592 -4.375 1.00 0.00 S ATOM 779 OXT CYS A 56 -13.671 6.692 -1.273 1.00 0.00 O ATOM 0 H CYS A 56 -10.960 4.225 -0.774 1.00 0.00 H new ATOM 0 HA CYS A 56 -11.567 6.388 -2.727 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -11.630 3.370 -2.674 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -12.732 4.191 -3.761 1.00 0.00 H new