USER MOD reduce.3.24.130724 H: found=0, std=0, add=592, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 592 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 65 MET CE :methyl 161:sc= -8.54! (180deg=-6.57!) USER MOD Set 1.2: A 69 ASN : amide:sc= -2.45 K(o=-11,f=-20!) USER MOD Set 2.1: A 6 HIS :FLIP no HE2:sc= -8.81! C(o=-16!,f=-11!) USER MOD Set 2.2: A 20 TYR OH : rot 180:sc= -2.63! USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 160:sc= -0.561 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -16.7! C(o=-17!,f=-22!) USER MOD Single : A 22 TYR OH : rot 180:sc= -0.0374 USER MOD Single : A 26 THR OG1 : rot 170:sc= -2.11! USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -158:sc= -0.166 (180deg=-0.319) USER MOD Single : A 41 LYS NZ :NH3+ 138:sc= -0.159 (180deg=-1.38!) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 ASN : amide:sc= -0.492 K(o=-0.49,f=-1.3) USER MOD Single : A 49 THR OG1 : rot 180:sc=-0.00837 USER MOD Single : A 51 LYS NZ :NH3+ -149:sc= -0.302 (180deg=-1.99!) USER MOD Single : A 53 ASN : amide:sc= -1.85! C(o=-1.8!,f=-7.7!) USER MOD Single : A 54 ASN :FLIP amide:sc= -3.41! C(o=-4!,f=-3.4!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 THR OG1 : rot 180:sc= -0.291 USER MOD Single : A 68 SER OG : rot -179:sc= -5.94! USER MOD Single : A 70 LYS NZ :NH3+ 144:sc= 0.122 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 THR OG1 : rot -68:sc= 1.16 USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 SER OG : rot -102:sc= 0.683 USER MOD Single : A 90 SER OG : rot 44:sc= 0.776 USER MOD ----------------------------------------------------------------- ATOM 71 N HIS A 6 -6.155 -10.269 -2.218 1.00 0.00 N ATOM 72 CA HIS A 6 -6.057 -9.396 -1.011 1.00 0.00 C ATOM 73 C HIS A 6 -6.684 -8.024 -1.285 1.00 0.00 C ATOM 74 O HIS A 6 -6.283 -7.025 -0.721 1.00 0.00 O ATOM 75 CB HIS A 6 -4.560 -9.256 -0.737 1.00 0.00 C ATOM 76 CG HIS A 6 -3.893 -8.576 -1.900 1.00 0.00 C ATOM 77 ND1 HIS A 6 -3.981 -7.295 -2.387 1.00 0.00 N flip ATOM 78 CD2 HIS A 6 -2.997 -9.234 -2.728 1.00 0.00 C flip ATOM 79 CE1 HIS A 6 -3.153 -7.158 -3.498 1.00 0.00 C flip ATOM 80 NE2 HIS A 6 -2.584 -8.356 -3.659 1.00 0.00 N flip ATOM 0 HA HIS A 6 -6.589 -9.819 -0.159 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -4.400 -8.680 0.174 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -4.117 -10.239 -0.575 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -4.564 -6.556 -1.994 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -2.687 -10.265 -2.641 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -3.003 -6.274 -4.100 1.00 0.00 H new ATOM 88 N THR A 7 -7.664 -7.968 -2.145 1.00 0.00 N ATOM 89 CA THR A 7 -8.312 -6.661 -2.449 1.00 0.00 C ATOM 90 C THR A 7 -9.423 -6.377 -1.433 1.00 0.00 C ATOM 91 O THR A 7 -10.246 -7.224 -1.149 1.00 0.00 O ATOM 92 CB THR A 7 -8.896 -6.824 -3.853 1.00 0.00 C ATOM 93 OG1 THR A 7 -9.357 -5.565 -4.323 1.00 0.00 O ATOM 94 CG2 THR A 7 -10.063 -7.814 -3.811 1.00 0.00 C ATOM 0 H THR A 7 -8.043 -8.769 -2.649 1.00 0.00 H new ATOM 0 HA THR A 7 -7.611 -5.828 -2.396 1.00 0.00 H new ATOM 0 HB THR A 7 -8.126 -7.202 -4.525 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.730 -5.668 -5.223 1.00 0.00 H new ATOM 0 HG21 THR A 7 -10.478 -7.929 -4.812 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.708 -8.780 -3.452 1.00 0.00 H new ATOM 0 HG23 THR A 7 -10.835 -7.438 -3.139 1.00 0.00 H new ATOM 102 N CYS A 8 -9.453 -5.193 -0.884 1.00 0.00 N ATOM 103 CA CYS A 8 -10.512 -4.863 0.113 1.00 0.00 C ATOM 104 C CYS A 8 -11.862 -5.413 -0.347 1.00 0.00 C ATOM 105 O CYS A 8 -12.177 -5.413 -1.520 1.00 0.00 O ATOM 106 CB CYS A 8 -10.558 -3.333 0.171 1.00 0.00 C ATOM 107 SG CYS A 8 -10.422 -2.656 -1.504 1.00 0.00 S ATOM 0 H CYS A 8 -8.792 -4.442 -1.082 1.00 0.00 H new ATOM 0 HA CYS A 8 -10.299 -5.300 1.088 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -11.489 -3.004 0.632 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -9.745 -2.958 0.793 1.00 0.00 H new ATOM 112 N ILE A 9 -12.670 -5.864 0.570 1.00 0.00 N ATOM 113 CA ILE A 9 -14.008 -6.393 0.190 1.00 0.00 C ATOM 114 C ILE A 9 -14.993 -5.231 0.109 1.00 0.00 C ATOM 115 O ILE A 9 -16.112 -5.312 0.576 1.00 0.00 O ATOM 116 CB ILE A 9 -14.394 -7.353 1.316 1.00 0.00 C ATOM 117 CG1 ILE A 9 -15.654 -8.124 0.918 1.00 0.00 C ATOM 118 CG2 ILE A 9 -14.666 -6.558 2.594 1.00 0.00 C ATOM 119 CD1 ILE A 9 -15.405 -8.865 -0.398 1.00 0.00 C ATOM 0 H ILE A 9 -12.461 -5.889 1.568 1.00 0.00 H new ATOM 0 HA ILE A 9 -14.009 -6.897 -0.776 1.00 0.00 H new ATOM 0 HB ILE A 9 -13.578 -8.054 1.491 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -15.922 -8.833 1.702 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -16.494 -7.438 0.808 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -14.941 -7.242 3.397 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -13.769 -6.008 2.878 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -15.482 -5.857 2.420 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -16.303 -9.414 -0.682 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -15.157 -8.146 -1.179 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -14.577 -9.563 -0.272 1.00 0.00 H new ATOM 131 N ASP A 10 -14.566 -4.139 -0.468 1.00 0.00 N ATOM 132 CA ASP A 10 -15.445 -2.938 -0.581 1.00 0.00 C ATOM 133 C ASP A 10 -15.502 -2.216 0.766 1.00 0.00 C ATOM 134 O ASP A 10 -16.562 -1.887 1.261 1.00 0.00 O ATOM 135 CB ASP A 10 -16.828 -3.464 -0.975 1.00 0.00 C ATOM 136 CG ASP A 10 -16.678 -4.585 -2.008 1.00 0.00 C ATOM 137 OD1 ASP A 10 -15.916 -4.404 -2.942 1.00 0.00 O ATOM 138 OD2 ASP A 10 -17.330 -5.604 -1.846 1.00 0.00 O ATOM 0 H ASP A 10 -13.635 -4.027 -0.870 1.00 0.00 H new ATOM 0 HA ASP A 10 -15.074 -2.225 -1.318 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -17.351 -3.836 -0.094 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -17.432 -2.655 -1.387 1.00 0.00 H new ATOM 143 N THR A 11 -14.366 -1.967 1.364 1.00 0.00 N ATOM 144 CA THR A 11 -14.360 -1.265 2.679 1.00 0.00 C ATOM 145 C THR A 11 -14.930 0.136 2.518 1.00 0.00 C ATOM 146 O THR A 11 -14.978 0.671 1.429 1.00 0.00 O ATOM 147 CB THR A 11 -12.889 -1.169 3.098 1.00 0.00 C ATOM 148 OG1 THR A 11 -12.253 -0.137 2.348 1.00 0.00 O ATOM 149 CG2 THR A 11 -12.179 -2.500 2.847 1.00 0.00 C ATOM 0 H THR A 11 -13.447 -2.218 1.000 1.00 0.00 H new ATOM 0 HA THR A 11 -14.961 -1.795 3.418 1.00 0.00 H new ATOM 0 HB THR A 11 -12.834 -0.938 4.162 1.00 0.00 H new ATOM 0 HG1 THR A 11 -11.438 0.149 2.811 1.00 0.00 H new ATOM 0 HG21 THR A 11 -11.135 -2.418 3.149 1.00 0.00 H new ATOM 0 HG22 THR A 11 -12.664 -3.286 3.426 1.00 0.00 H new ATOM 0 HG23 THR A 11 -12.232 -2.746 1.786 1.00 0.00 H new ATOM 157 N ASN A 12 -15.329 0.761 3.588 1.00 0.00 N ATOM 158 CA ASN A 12 -15.844 2.144 3.453 1.00 0.00 C ATOM 159 C ASN A 12 -14.641 3.050 3.215 1.00 0.00 C ATOM 160 O ASN A 12 -13.826 3.258 4.089 1.00 0.00 O ATOM 161 CB ASN A 12 -16.516 2.464 4.789 1.00 0.00 C ATOM 162 CG ASN A 12 -18.003 2.114 4.710 1.00 0.00 C ATOM 163 OD1 ASN A 12 -18.756 2.764 4.014 1.00 0.00 O ATOM 164 ND2 ASN A 12 -18.461 1.105 5.400 1.00 0.00 N ATOM 0 H ASN A 12 -15.321 0.380 4.534 1.00 0.00 H new ATOM 0 HA ASN A 12 -16.551 2.276 2.633 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -16.041 1.899 5.591 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -16.392 3.521 5.026 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -19.451 0.863 5.354 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -17.829 0.558 5.985 1.00 0.00 H new ATOM 171 N VAL A 13 -14.503 3.563 2.029 1.00 0.00 N ATOM 172 CA VAL A 13 -13.323 4.420 1.736 1.00 0.00 C ATOM 173 C VAL A 13 -13.732 5.624 0.885 1.00 0.00 C ATOM 174 O VAL A 13 -14.282 5.466 -0.188 1.00 0.00 O ATOM 175 CB VAL A 13 -12.364 3.505 0.965 1.00 0.00 C ATOM 176 CG1 VAL A 13 -13.160 2.542 0.081 1.00 0.00 C ATOM 177 CG2 VAL A 13 -11.439 4.354 0.087 1.00 0.00 C ATOM 0 H VAL A 13 -15.151 3.428 1.253 1.00 0.00 H new ATOM 0 HA VAL A 13 -12.867 4.825 2.640 1.00 0.00 H new ATOM 0 HB VAL A 13 -11.769 2.932 1.676 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -12.472 1.895 -0.464 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -13.815 1.933 0.704 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -13.761 3.111 -0.628 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -10.758 3.702 -0.460 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -12.036 4.930 -0.620 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -10.864 5.034 0.715 1.00 0.00 H new ATOM 187 N PRO A 14 -13.443 6.790 1.391 1.00 0.00 N ATOM 188 CA PRO A 14 -13.778 8.036 0.662 1.00 0.00 C ATOM 189 C PRO A 14 -13.102 8.036 -0.712 1.00 0.00 C ATOM 190 O PRO A 14 -12.110 7.370 -0.924 1.00 0.00 O ATOM 191 CB PRO A 14 -13.213 9.150 1.545 1.00 0.00 C ATOM 192 CG PRO A 14 -12.992 8.527 2.889 1.00 0.00 C ATOM 193 CD PRO A 14 -12.786 7.054 2.672 1.00 0.00 C ATOM 0 HA PRO A 14 -14.847 8.152 0.485 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -12.281 9.540 1.136 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -13.907 9.988 1.611 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -12.124 8.968 3.379 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -13.849 8.703 3.540 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -11.727 6.800 2.637 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -13.228 6.466 3.476 1.00 0.00 H new ATOM 201 N ASP A 15 -13.632 8.773 -1.647 1.00 0.00 N ATOM 202 CA ASP A 15 -13.017 8.810 -3.004 1.00 0.00 C ATOM 203 C ASP A 15 -11.513 9.072 -2.900 1.00 0.00 C ATOM 204 O ASP A 15 -10.965 9.179 -1.822 1.00 0.00 O ATOM 205 CB ASP A 15 -13.713 9.966 -3.723 1.00 0.00 C ATOM 206 CG ASP A 15 -13.313 11.289 -3.069 1.00 0.00 C ATOM 207 OD1 ASP A 15 -13.543 11.432 -1.879 1.00 0.00 O ATOM 208 OD2 ASP A 15 -12.786 12.139 -3.769 1.00 0.00 O ATOM 0 H ASP A 15 -14.464 9.351 -1.531 1.00 0.00 H new ATOM 0 HA ASP A 15 -13.137 7.866 -3.536 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -13.437 9.971 -4.777 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -14.795 9.838 -3.677 1.00 0.00 H new ATOM 213 N ASN A 16 -10.850 9.179 -4.017 1.00 0.00 N ATOM 214 CA ASN A 16 -9.382 9.442 -4.004 1.00 0.00 C ATOM 215 C ASN A 16 -8.675 8.575 -2.957 1.00 0.00 C ATOM 216 O ASN A 16 -7.645 8.947 -2.426 1.00 0.00 O ATOM 217 CB ASN A 16 -9.259 10.928 -3.657 1.00 0.00 C ATOM 218 CG ASN A 16 -9.507 11.139 -2.161 1.00 0.00 C ATOM 219 OD1 ASN A 16 -8.861 10.529 -1.332 1.00 0.00 O ATOM 220 ND2 ASN A 16 -10.423 11.986 -1.778 1.00 0.00 N ATOM 0 H ASN A 16 -11.264 9.095 -4.945 1.00 0.00 H new ATOM 0 HA ASN A 16 -8.914 9.200 -4.958 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -8.267 11.291 -3.924 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -9.977 11.506 -4.238 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -10.596 12.135 -0.784 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -10.966 12.499 -2.473 1.00 0.00 H new ATOM 227 N ALA A 17 -9.203 7.420 -2.659 1.00 0.00 N ATOM 228 CA ALA A 17 -8.540 6.540 -1.651 1.00 0.00 C ATOM 229 C ALA A 17 -8.538 5.086 -2.124 1.00 0.00 C ATOM 230 O ALA A 17 -9.275 4.708 -3.013 1.00 0.00 O ATOM 231 CB ALA A 17 -9.377 6.677 -0.381 1.00 0.00 C ATOM 0 H ALA A 17 -10.061 7.047 -3.067 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.500 6.825 -1.491 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.948 6.056 0.406 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.382 7.718 -0.059 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -10.399 6.354 -0.582 1.00 0.00 H new ATOM 237 N ALA A 18 -7.720 4.269 -1.522 1.00 0.00 N ATOM 238 CA ALA A 18 -7.669 2.833 -1.915 1.00 0.00 C ATOM 239 C ALA A 18 -7.906 1.962 -0.682 1.00 0.00 C ATOM 240 O ALA A 18 -7.694 2.387 0.434 1.00 0.00 O ATOM 241 CB ALA A 18 -6.254 2.621 -2.461 1.00 0.00 C ATOM 0 H ALA A 18 -7.082 4.535 -0.772 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.427 2.569 -2.652 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.136 1.583 -2.773 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.092 3.278 -3.316 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.526 2.851 -1.683 1.00 0.00 H new ATOM 247 N CYS A 19 -8.348 0.749 -0.864 1.00 0.00 N ATOM 248 CA CYS A 19 -8.593 -0.132 0.315 1.00 0.00 C ATOM 249 C CYS A 19 -7.901 -1.480 0.114 1.00 0.00 C ATOM 250 O CYS A 19 -7.816 -1.985 -0.989 1.00 0.00 O ATOM 251 CB CYS A 19 -10.110 -0.305 0.378 1.00 0.00 C ATOM 252 SG CYS A 19 -10.752 -0.677 -1.273 1.00 0.00 S ATOM 0 H CYS A 19 -8.550 0.330 -1.772 1.00 0.00 H new ATOM 0 HA CYS A 19 -8.199 0.292 1.238 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -10.365 -1.110 1.068 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -10.573 0.604 0.763 1.00 0.00 H new ATOM 257 N TYR A 20 -7.400 -2.067 1.166 1.00 0.00 N ATOM 258 CA TYR A 20 -6.706 -3.381 1.014 1.00 0.00 C ATOM 259 C TYR A 20 -7.189 -4.377 2.071 1.00 0.00 C ATOM 260 O TYR A 20 -7.425 -4.027 3.207 1.00 0.00 O ATOM 261 CB TYR A 20 -5.222 -3.071 1.212 1.00 0.00 C ATOM 262 CG TYR A 20 -4.402 -4.273 0.805 1.00 0.00 C ATOM 263 CD1 TYR A 20 -4.445 -5.441 1.574 1.00 0.00 C ATOM 264 CD2 TYR A 20 -3.598 -4.216 -0.339 1.00 0.00 C ATOM 265 CE1 TYR A 20 -3.684 -6.555 1.197 1.00 0.00 C ATOM 266 CE2 TYR A 20 -2.837 -5.329 -0.715 1.00 0.00 C ATOM 267 CZ TYR A 20 -2.881 -6.499 0.053 1.00 0.00 C ATOM 268 OH TYR A 20 -2.130 -7.597 -0.318 1.00 0.00 O ATOM 0 H TYR A 20 -7.439 -1.699 2.117 1.00 0.00 H new ATOM 0 HA TYR A 20 -6.906 -3.835 0.044 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -4.937 -2.204 0.616 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.027 -2.820 2.255 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -5.064 -5.484 2.458 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.565 -3.314 -0.932 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.717 -7.457 1.790 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.216 -5.285 -1.597 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.630 -7.391 -1.135 1.00 0.00 H new ATOM 278 N ARG A 21 -7.328 -5.622 1.703 1.00 0.00 N ATOM 279 CA ARG A 21 -7.786 -6.647 2.684 1.00 0.00 C ATOM 280 C ARG A 21 -6.683 -7.688 2.902 1.00 0.00 C ATOM 281 O ARG A 21 -5.894 -7.963 2.020 1.00 0.00 O ATOM 282 CB ARG A 21 -9.017 -7.292 2.044 1.00 0.00 C ATOM 283 CG ARG A 21 -9.268 -8.664 2.677 1.00 0.00 C ATOM 284 CD ARG A 21 -10.558 -9.259 2.109 1.00 0.00 C ATOM 285 NE ARG A 21 -11.404 -9.547 3.301 1.00 0.00 N ATOM 286 CZ ARG A 21 -12.510 -10.228 3.168 1.00 0.00 C ATOM 287 NH1 ARG A 21 -12.876 -10.657 1.989 1.00 0.00 N ATOM 288 NH2 ARG A 21 -13.252 -10.479 4.211 1.00 0.00 N ATOM 0 H ARG A 21 -7.144 -5.974 0.764 1.00 0.00 H new ATOM 0 HA ARG A 21 -8.018 -6.216 3.658 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.888 -6.652 2.182 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -8.867 -7.398 0.970 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -8.428 -9.329 2.475 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -9.345 -8.568 3.760 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -11.052 -8.560 1.434 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -10.357 -10.166 1.538 1.00 0.00 H new ATOM 0 HE ARG A 21 -11.119 -9.212 4.221 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -12.298 -10.460 1.172 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -13.740 -11.189 1.885 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -12.968 -10.143 5.131 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -14.116 -11.011 4.106 1.00 0.00 H new ATOM 302 N TYR A 22 -6.619 -8.267 4.070 1.00 0.00 N ATOM 303 CA TYR A 22 -5.565 -9.287 4.338 1.00 0.00 C ATOM 304 C TYR A 22 -6.098 -10.693 4.057 1.00 0.00 C ATOM 305 O TYR A 22 -7.225 -10.870 3.639 1.00 0.00 O ATOM 306 CB TYR A 22 -5.225 -9.127 5.821 1.00 0.00 C ATOM 307 CG TYR A 22 -4.484 -7.826 6.040 1.00 0.00 C ATOM 308 CD1 TYR A 22 -4.294 -6.934 4.977 1.00 0.00 C ATOM 309 CD2 TYR A 22 -3.986 -7.515 7.311 1.00 0.00 C ATOM 310 CE1 TYR A 22 -3.607 -5.732 5.185 1.00 0.00 C ATOM 311 CE2 TYR A 22 -3.298 -6.313 7.518 1.00 0.00 C ATOM 312 CZ TYR A 22 -3.109 -5.422 6.457 1.00 0.00 C ATOM 313 OH TYR A 22 -2.432 -4.237 6.662 1.00 0.00 O ATOM 0 H TYR A 22 -7.250 -8.078 4.849 1.00 0.00 H new ATOM 0 HA TYR A 22 -4.690 -9.150 3.702 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.138 -9.141 6.416 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.614 -9.965 6.156 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -4.678 -7.174 3.996 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.132 -8.202 8.131 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -3.461 -5.044 4.365 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.913 -6.074 8.498 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.155 -4.177 7.600 1.00 0.00 H new ATOM 323 N LEU A 23 -5.292 -11.694 4.281 1.00 0.00 N ATOM 324 CA LEU A 23 -5.741 -13.093 4.028 1.00 0.00 C ATOM 325 C LEU A 23 -6.720 -13.548 5.114 1.00 0.00 C ATOM 326 O LEU A 23 -7.518 -14.440 4.906 1.00 0.00 O ATOM 327 CB LEU A 23 -4.464 -13.932 4.065 1.00 0.00 C ATOM 328 CG LEU A 23 -3.866 -14.016 2.660 1.00 0.00 C ATOM 329 CD1 LEU A 23 -3.317 -12.646 2.257 1.00 0.00 C ATOM 330 CD2 LEU A 23 -2.731 -15.042 2.650 1.00 0.00 C ATOM 0 H LEU A 23 -4.338 -11.603 4.630 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.265 -13.190 3.077 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.744 -13.487 4.752 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.684 -14.932 4.438 1.00 0.00 H new ATOM 0 HG LEU A 23 -4.638 -14.321 1.954 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.891 -12.705 1.256 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.124 -11.914 2.265 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.544 -12.342 2.963 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.304 -15.103 1.649 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.959 -14.737 3.356 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.121 -16.018 2.938 1.00 0.00 H new ATOM 342 N ASP A 24 -6.660 -12.952 6.272 1.00 0.00 N ATOM 343 CA ASP A 24 -7.584 -13.362 7.369 1.00 0.00 C ATOM 344 C ASP A 24 -8.990 -12.803 7.123 1.00 0.00 C ATOM 345 O ASP A 24 -9.860 -12.900 7.967 1.00 0.00 O ATOM 346 CB ASP A 24 -6.982 -12.757 8.637 1.00 0.00 C ATOM 347 CG ASP A 24 -6.592 -13.879 9.602 1.00 0.00 C ATOM 348 OD1 ASP A 24 -5.916 -14.798 9.169 1.00 0.00 O ATOM 349 OD2 ASP A 24 -6.976 -13.801 10.758 1.00 0.00 O ATOM 0 H ASP A 24 -6.013 -12.200 6.507 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.684 -14.445 7.438 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -6.107 -12.158 8.387 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.701 -12.089 9.111 1.00 0.00 H new ATOM 354 N GLY A 25 -9.224 -12.229 5.976 1.00 0.00 N ATOM 355 CA GLY A 25 -10.577 -11.677 5.682 1.00 0.00 C ATOM 356 C GLY A 25 -10.726 -10.300 6.330 1.00 0.00 C ATOM 357 O GLY A 25 -11.779 -9.695 6.284 1.00 0.00 O ATOM 0 H GLY A 25 -8.538 -12.118 5.230 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.722 -11.600 4.604 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -11.345 -12.352 6.060 1.00 0.00 H new ATOM 361 N THR A 26 -9.684 -9.799 6.934 1.00 0.00 N ATOM 362 CA THR A 26 -9.779 -8.459 7.582 1.00 0.00 C ATOM 363 C THR A 26 -9.930 -7.370 6.515 1.00 0.00 C ATOM 364 O THR A 26 -10.306 -7.641 5.391 1.00 0.00 O ATOM 365 CB THR A 26 -8.464 -8.283 8.346 1.00 0.00 C ATOM 366 OG1 THR A 26 -7.438 -7.903 7.441 1.00 0.00 O ATOM 367 CG2 THR A 26 -8.084 -9.599 9.030 1.00 0.00 C ATOM 0 H THR A 26 -8.775 -10.256 7.007 1.00 0.00 H new ATOM 0 HA THR A 26 -10.642 -8.383 8.244 1.00 0.00 H new ATOM 0 HB THR A 26 -8.587 -7.508 9.102 1.00 0.00 H new ATOM 0 HG1 THR A 26 -6.641 -7.635 7.944 1.00 0.00 H new ATOM 0 HG21 THR A 26 -7.148 -9.470 9.573 1.00 0.00 H new ATOM 0 HG22 THR A 26 -8.871 -9.887 9.727 1.00 0.00 H new ATOM 0 HG23 THR A 26 -7.963 -10.378 8.278 1.00 0.00 H new ATOM 375 N GLU A 27 -9.642 -6.145 6.855 1.00 0.00 N ATOM 376 CA GLU A 27 -9.772 -5.045 5.855 1.00 0.00 C ATOM 377 C GLU A 27 -8.735 -3.953 6.125 1.00 0.00 C ATOM 378 O GLU A 27 -8.213 -3.836 7.218 1.00 0.00 O ATOM 379 CB GLU A 27 -11.189 -4.502 6.045 1.00 0.00 C ATOM 380 CG GLU A 27 -12.156 -5.272 5.145 1.00 0.00 C ATOM 381 CD GLU A 27 -12.747 -6.452 5.918 1.00 0.00 C ATOM 382 OE1 GLU A 27 -12.784 -6.377 7.136 1.00 0.00 O ATOM 383 OE2 GLU A 27 -13.151 -7.410 5.282 1.00 0.00 O ATOM 0 H GLU A 27 -9.323 -5.857 7.780 1.00 0.00 H new ATOM 0 HA GLU A 27 -9.602 -5.393 4.836 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -11.490 -4.600 7.088 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -11.218 -3.440 5.803 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -12.953 -4.612 4.803 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -11.635 -5.630 4.257 1.00 0.00 H new ATOM 390 N GLU A 28 -8.431 -3.155 5.140 1.00 0.00 N ATOM 391 CA GLU A 28 -7.426 -2.070 5.339 1.00 0.00 C ATOM 392 C GLU A 28 -7.768 -0.863 4.461 1.00 0.00 C ATOM 393 O GLU A 28 -8.199 -1.001 3.334 1.00 0.00 O ATOM 394 CB GLU A 28 -6.090 -2.682 4.913 1.00 0.00 C ATOM 395 CG GLU A 28 -4.965 -2.093 5.766 1.00 0.00 C ATOM 396 CD GLU A 28 -5.011 -2.703 7.167 1.00 0.00 C ATOM 397 OE1 GLU A 28 -5.545 -3.793 7.299 1.00 0.00 O ATOM 398 OE2 GLU A 28 -4.514 -2.070 8.084 1.00 0.00 O ATOM 0 H GLU A 28 -8.834 -3.206 4.205 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.401 -1.716 6.369 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -6.120 -3.765 5.030 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -5.905 -2.480 3.858 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -3.999 -2.295 5.302 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -5.070 -1.010 5.826 1.00 0.00 H new ATOM 405 N TRP A 29 -7.584 0.321 4.978 1.00 0.00 N ATOM 406 CA TRP A 29 -7.900 1.543 4.187 1.00 0.00 C ATOM 407 C TRP A 29 -6.608 2.183 3.673 1.00 0.00 C ATOM 408 O TRP A 29 -5.628 2.282 4.384 1.00 0.00 O ATOM 409 CB TRP A 29 -8.599 2.477 5.176 1.00 0.00 C ATOM 410 CG TRP A 29 -10.014 2.033 5.378 1.00 0.00 C ATOM 411 CD1 TRP A 29 -11.106 2.774 5.081 1.00 0.00 C ATOM 412 CD2 TRP A 29 -10.510 0.770 5.916 1.00 0.00 C ATOM 413 NE1 TRP A 29 -12.239 2.048 5.401 1.00 0.00 N ATOM 414 CE2 TRP A 29 -11.925 0.808 5.917 1.00 0.00 C ATOM 415 CE3 TRP A 29 -9.879 -0.394 6.395 1.00 0.00 C ATOM 416 CZ2 TRP A 29 -12.686 -0.268 6.379 1.00 0.00 C ATOM 417 CZ3 TRP A 29 -10.642 -1.477 6.861 1.00 0.00 C ATOM 418 CH2 TRP A 29 -12.041 -1.414 6.851 1.00 0.00 C ATOM 0 H TRP A 29 -7.227 0.495 5.918 1.00 0.00 H new ATOM 0 HA TRP A 29 -8.520 1.327 3.316 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -8.068 2.476 6.128 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -8.579 3.500 4.801 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -11.095 3.770 4.663 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -13.192 2.388 5.271 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -8.801 -0.454 6.404 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -13.765 -0.215 6.371 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -10.147 -2.364 7.229 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -12.622 -2.252 7.208 1.00 0.00 H new ATOM 429 N ARG A 30 -6.596 2.616 2.443 1.00 0.00 N ATOM 430 CA ARG A 30 -5.363 3.245 1.889 1.00 0.00 C ATOM 431 C ARG A 30 -5.695 4.592 1.240 1.00 0.00 C ATOM 432 O ARG A 30 -6.769 4.790 0.710 1.00 0.00 O ATOM 433 CB ARG A 30 -4.849 2.257 0.842 1.00 0.00 C ATOM 434 CG ARG A 30 -4.018 1.172 1.529 1.00 0.00 C ATOM 435 CD ARG A 30 -2.898 1.824 2.342 1.00 0.00 C ATOM 436 NE ARG A 30 -3.347 1.732 3.759 1.00 0.00 N ATOM 437 CZ ARG A 30 -2.836 2.526 4.661 1.00 0.00 C ATOM 438 NH1 ARG A 30 -1.927 3.401 4.323 1.00 0.00 N ATOM 439 NH2 ARG A 30 -3.232 2.443 5.901 1.00 0.00 N ATOM 0 H ARG A 30 -7.384 2.562 1.798 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.621 3.443 2.662 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.687 1.806 0.310 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.244 2.779 0.100 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.652 0.571 2.181 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.596 0.497 0.785 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.950 1.307 2.194 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.745 2.861 2.043 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.055 1.048 4.025 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.616 3.465 3.354 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.528 4.021 5.028 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.940 1.758 6.165 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.833 3.063 6.606 1.00 0.00 H new ATOM 453 N CYS A 31 -4.776 5.519 1.277 1.00 0.00 N ATOM 454 CA CYS A 31 -5.032 6.855 0.663 1.00 0.00 C ATOM 455 C CYS A 31 -4.207 7.008 -0.619 1.00 0.00 C ATOM 456 O CYS A 31 -3.061 6.606 -0.683 1.00 0.00 O ATOM 457 CB CYS A 31 -4.583 7.865 1.724 1.00 0.00 C ATOM 458 SG CYS A 31 -5.772 9.233 1.845 1.00 0.00 S ATOM 0 H CYS A 31 -3.857 5.409 1.706 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.076 6.997 0.385 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.491 7.369 2.690 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.597 8.254 1.470 1.00 0.00 H new ATOM 463 N LEU A 32 -4.783 7.578 -1.643 1.00 0.00 N ATOM 464 CA LEU A 32 -4.037 7.749 -2.924 1.00 0.00 C ATOM 465 C LEU A 32 -2.599 8.200 -2.652 1.00 0.00 C ATOM 466 O LEU A 32 -2.257 8.599 -1.556 1.00 0.00 O ATOM 467 CB LEU A 32 -4.805 8.829 -3.687 1.00 0.00 C ATOM 468 CG LEU A 32 -5.894 8.177 -4.540 1.00 0.00 C ATOM 469 CD1 LEU A 32 -6.570 9.242 -5.405 1.00 0.00 C ATOM 470 CD2 LEU A 32 -5.265 7.112 -5.443 1.00 0.00 C ATOM 0 H LEU A 32 -5.739 7.933 -1.648 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.971 6.819 -3.488 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.251 9.536 -2.987 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.123 9.396 -4.321 1.00 0.00 H new ATOM 0 HG LEU A 32 -6.635 7.712 -3.890 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -7.346 8.778 -6.013 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -7.017 10.002 -4.764 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.829 9.707 -6.055 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.040 6.647 -6.051 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.524 7.578 -6.093 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.782 6.353 -4.828 1.00 0.00 H new ATOM 482 N LEU A 33 -1.753 8.136 -3.645 1.00 0.00 N ATOM 483 CA LEU A 33 -0.335 8.558 -3.453 1.00 0.00 C ATOM 484 C LEU A 33 -0.270 9.993 -2.926 1.00 0.00 C ATOM 485 O LEU A 33 0.381 10.273 -1.939 1.00 0.00 O ATOM 486 CB LEU A 33 0.295 8.470 -4.844 1.00 0.00 C ATOM 487 CG LEU A 33 1.519 7.556 -4.796 1.00 0.00 C ATOM 488 CD1 LEU A 33 2.000 7.270 -6.218 1.00 0.00 C ATOM 489 CD2 LEU A 33 2.639 8.246 -4.011 1.00 0.00 C ATOM 0 H LEU A 33 -1.983 7.809 -4.583 1.00 0.00 H new ATOM 0 HA LEU A 33 0.184 7.933 -2.727 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.431 8.084 -5.559 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.584 9.464 -5.187 1.00 0.00 H new ATOM 0 HG LEU A 33 1.252 6.619 -4.307 1.00 0.00 H new ATOM 0 HD11 LEU A 33 2.873 6.618 -6.183 1.00 0.00 H new ATOM 0 HD12 LEU A 33 1.204 6.781 -6.780 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.266 8.207 -6.707 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.513 7.595 -3.976 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.904 9.183 -4.502 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.299 8.452 -2.996 1.00 0.00 H new ATOM 501 N THR A 34 -0.941 10.905 -3.576 1.00 0.00 N ATOM 502 CA THR A 34 -0.916 12.323 -3.110 1.00 0.00 C ATOM 503 C THR A 34 -1.972 12.543 -2.023 1.00 0.00 C ATOM 504 O THR A 34 -2.434 13.646 -1.808 1.00 0.00 O ATOM 505 CB THR A 34 -1.243 13.153 -4.351 1.00 0.00 C ATOM 506 OG1 THR A 34 -0.324 12.835 -5.388 1.00 0.00 O ATOM 507 CG2 THR A 34 -1.142 14.642 -4.014 1.00 0.00 C ATOM 0 H THR A 34 -1.505 10.731 -4.408 1.00 0.00 H new ATOM 0 HA THR A 34 0.046 12.598 -2.677 1.00 0.00 H new ATOM 0 HB THR A 34 -2.257 12.927 -4.682 1.00 0.00 H new ATOM 0 HG1 THR A 34 -0.534 13.365 -6.185 1.00 0.00 H new ATOM 0 HG21 THR A 34 -1.375 15.232 -4.900 1.00 0.00 H new ATOM 0 HG22 THR A 34 -1.849 14.884 -3.220 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.130 14.872 -3.681 1.00 0.00 H new ATOM 515 N PHE A 35 -2.358 11.502 -1.339 1.00 0.00 N ATOM 516 CA PHE A 35 -3.384 11.652 -0.269 1.00 0.00 C ATOM 517 C PHE A 35 -2.934 10.923 1.001 1.00 0.00 C ATOM 518 O PHE A 35 -2.217 9.945 0.945 1.00 0.00 O ATOM 519 CB PHE A 35 -4.645 11.003 -0.841 1.00 0.00 C ATOM 520 CG PHE A 35 -5.791 11.983 -0.785 1.00 0.00 C ATOM 521 CD1 PHE A 35 -5.696 13.210 -1.452 1.00 0.00 C ATOM 522 CD2 PHE A 35 -6.953 11.663 -0.069 1.00 0.00 C ATOM 523 CE1 PHE A 35 -6.760 14.119 -1.401 1.00 0.00 C ATOM 524 CE2 PHE A 35 -8.017 12.572 -0.020 1.00 0.00 C ATOM 525 CZ PHE A 35 -7.920 13.799 -0.687 1.00 0.00 C ATOM 0 H PHE A 35 -2.007 10.554 -1.475 1.00 0.00 H new ATOM 0 HA PHE A 35 -3.548 12.694 0.005 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -4.470 10.691 -1.871 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -4.893 10.106 -0.274 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -4.802 13.456 -2.006 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -7.028 10.716 0.445 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -6.685 15.067 -1.913 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -8.912 12.327 0.532 1.00 0.00 H new ATOM 0 HZ PHE A 35 -8.741 14.499 -0.650 1.00 0.00 H new ATOM 535 N LYS A 36 -3.355 11.391 2.144 1.00 0.00 N ATOM 536 CA LYS A 36 -2.955 10.724 3.416 1.00 0.00 C ATOM 537 C LYS A 36 -4.202 10.362 4.223 1.00 0.00 C ATOM 538 O LYS A 36 -5.079 11.179 4.423 1.00 0.00 O ATOM 539 CB LYS A 36 -2.111 11.759 4.159 1.00 0.00 C ATOM 540 CG LYS A 36 -0.628 11.475 3.922 1.00 0.00 C ATOM 541 CD LYS A 36 0.034 11.070 5.241 1.00 0.00 C ATOM 542 CE LYS A 36 -0.276 12.120 6.311 1.00 0.00 C ATOM 543 NZ LYS A 36 -1.008 11.379 7.374 1.00 0.00 N ATOM 0 H LYS A 36 -3.958 12.206 2.252 1.00 0.00 H new ATOM 0 HA LYS A 36 -2.402 9.800 3.249 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -2.360 12.762 3.813 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -2.332 11.726 5.226 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -0.513 10.679 3.186 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -0.139 12.359 3.514 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -0.331 10.093 5.558 1.00 0.00 H new ATOM 0 HD3 LYS A 36 1.112 10.979 5.107 1.00 0.00 H new ATOM 0 HE2 LYS A 36 0.638 12.569 6.700 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -0.882 12.930 5.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -1.569 12.048 7.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -1.641 10.680 6.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -0.326 10.891 7.990 1.00 0.00 H new ATOM 557 N GLU A 37 -4.297 9.147 4.683 1.00 0.00 N ATOM 558 CA GLU A 37 -5.501 8.749 5.466 1.00 0.00 C ATOM 559 C GLU A 37 -5.214 8.792 6.966 1.00 0.00 C ATOM 560 O GLU A 37 -4.279 8.185 7.451 1.00 0.00 O ATOM 561 CB GLU A 37 -5.816 7.323 5.022 1.00 0.00 C ATOM 562 CG GLU A 37 -7.139 7.315 4.258 1.00 0.00 C ATOM 563 CD GLU A 37 -7.224 6.056 3.394 1.00 0.00 C ATOM 564 OE1 GLU A 37 -6.441 5.150 3.626 1.00 0.00 O ATOM 565 OE2 GLU A 37 -8.070 6.020 2.515 1.00 0.00 O ATOM 0 H GLU A 37 -3.598 8.415 4.553 1.00 0.00 H new ATOM 0 HA GLU A 37 -6.337 9.426 5.291 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -5.015 6.941 4.389 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -5.879 6.665 5.889 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -7.975 7.346 4.957 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -7.214 8.204 3.632 1.00 0.00 H new ATOM 572 N GLU A 38 -6.019 9.504 7.706 1.00 0.00 N ATOM 573 CA GLU A 38 -5.807 9.583 9.179 1.00 0.00 C ATOM 574 C GLU A 38 -7.155 9.584 9.903 1.00 0.00 C ATOM 575 O GLU A 38 -7.826 10.593 9.985 1.00 0.00 O ATOM 576 CB GLU A 38 -5.077 10.909 9.401 1.00 0.00 C ATOM 577 CG GLU A 38 -5.765 12.012 8.596 1.00 0.00 C ATOM 578 CD GLU A 38 -5.033 13.337 8.814 1.00 0.00 C ATOM 579 OE1 GLU A 38 -3.831 13.368 8.607 1.00 0.00 O ATOM 580 OE2 GLU A 38 -5.686 14.298 9.184 1.00 0.00 O ATOM 0 H GLU A 38 -6.815 10.035 7.354 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.239 8.736 9.564 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.078 11.164 10.461 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.035 10.818 9.096 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.767 11.756 7.537 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.807 12.105 8.903 1.00 0.00 H new ATOM 587 N GLY A 39 -7.555 8.460 10.434 1.00 0.00 N ATOM 588 CA GLY A 39 -8.858 8.400 11.156 1.00 0.00 C ATOM 589 C GLY A 39 -9.904 7.687 10.292 1.00 0.00 C ATOM 590 O GLY A 39 -11.086 7.745 10.564 1.00 0.00 O ATOM 0 H GLY A 39 -7.037 7.582 10.399 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -8.735 7.873 12.102 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -9.197 9.408 11.395 1.00 0.00 H new ATOM 594 N GLY A 40 -9.482 7.014 9.256 1.00 0.00 N ATOM 595 CA GLY A 40 -10.465 6.301 8.387 1.00 0.00 C ATOM 596 C GLY A 40 -10.916 7.223 7.252 1.00 0.00 C ATOM 597 O GLY A 40 -11.884 6.954 6.569 1.00 0.00 O ATOM 0 H GLY A 40 -8.506 6.926 8.974 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -10.014 5.398 7.977 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -11.326 5.987 8.977 1.00 0.00 H new ATOM 601 N LYS A 41 -10.223 8.309 7.048 1.00 0.00 N ATOM 602 CA LYS A 41 -10.607 9.249 5.961 1.00 0.00 C ATOM 603 C LYS A 41 -9.383 9.569 5.106 1.00 0.00 C ATOM 604 O LYS A 41 -8.260 9.347 5.509 1.00 0.00 O ATOM 605 CB LYS A 41 -11.106 10.505 6.679 1.00 0.00 C ATOM 606 CG LYS A 41 -12.070 10.104 7.798 1.00 0.00 C ATOM 607 CD LYS A 41 -13.131 11.191 7.972 1.00 0.00 C ATOM 608 CE LYS A 41 -13.145 11.664 9.428 1.00 0.00 C ATOM 609 NZ LYS A 41 -11.775 12.191 9.674 1.00 0.00 N ATOM 0 H LYS A 41 -9.404 8.586 7.590 1.00 0.00 H new ATOM 0 HA LYS A 41 -11.367 8.836 5.298 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -10.263 11.060 7.092 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -11.607 11.166 5.972 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -12.545 9.152 7.559 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -11.523 9.962 8.730 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -12.920 12.029 7.308 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -14.112 10.804 7.695 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -13.899 12.435 9.585 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -13.381 10.845 10.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -11.836 13.073 10.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -11.224 11.489 10.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -11.307 12.379 8.765 1.00 0.00 H new ATOM 623 N CYS A 42 -9.589 10.080 3.928 1.00 0.00 N ATOM 624 CA CYS A 42 -8.435 10.406 3.043 1.00 0.00 C ATOM 625 C CYS A 42 -8.327 11.923 2.865 1.00 0.00 C ATOM 626 O CYS A 42 -9.287 12.584 2.517 1.00 0.00 O ATOM 627 CB CYS A 42 -8.775 9.728 1.718 1.00 0.00 C ATOM 628 SG CYS A 42 -7.559 8.435 1.341 1.00 0.00 S ATOM 0 H CYS A 42 -10.508 10.287 3.537 1.00 0.00 H new ATOM 0 HA CYS A 42 -7.480 10.068 3.445 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -9.773 9.294 1.770 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.790 10.467 0.917 1.00 0.00 H new ATOM 633 N VAL A 43 -7.174 12.482 3.105 1.00 0.00 N ATOM 634 CA VAL A 43 -7.016 13.958 2.952 1.00 0.00 C ATOM 635 C VAL A 43 -5.944 14.271 1.903 1.00 0.00 C ATOM 636 O VAL A 43 -5.178 13.408 1.522 1.00 0.00 O ATOM 637 CB VAL A 43 -6.583 14.465 4.332 1.00 0.00 C ATOM 638 CG1 VAL A 43 -7.314 13.678 5.423 1.00 0.00 C ATOM 639 CG2 VAL A 43 -5.072 14.279 4.497 1.00 0.00 C ATOM 0 H VAL A 43 -6.335 11.983 3.400 1.00 0.00 H new ATOM 0 HA VAL A 43 -7.937 14.435 2.617 1.00 0.00 H new ATOM 0 HB VAL A 43 -6.831 15.523 4.420 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -7.004 14.041 6.403 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -8.390 13.813 5.310 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -7.069 12.620 5.334 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -4.766 14.640 5.479 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.823 13.222 4.406 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -4.549 14.843 3.724 1.00 0.00 H new ATOM 649 N PRO A 44 -5.929 15.502 1.474 1.00 0.00 N ATOM 650 CA PRO A 44 -4.941 15.943 0.459 1.00 0.00 C ATOM 651 C PRO A 44 -3.523 15.871 1.031 1.00 0.00 C ATOM 652 O PRO A 44 -3.288 16.193 2.179 1.00 0.00 O ATOM 653 CB PRO A 44 -5.332 17.391 0.164 1.00 0.00 C ATOM 654 CG PRO A 44 -6.187 17.823 1.314 1.00 0.00 C ATOM 655 CD PRO A 44 -6.822 16.586 1.891 1.00 0.00 C ATOM 0 HA PRO A 44 -4.946 15.320 -0.435 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -4.449 18.024 0.073 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -5.876 17.465 -0.778 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -5.588 18.334 2.067 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -6.950 18.527 0.982 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -6.898 16.645 2.977 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -7.832 16.440 1.509 1.00 0.00 H new ATOM 663 N ALA A 45 -2.576 15.450 0.239 1.00 0.00 N ATOM 664 CA ALA A 45 -1.173 15.358 0.737 1.00 0.00 C ATOM 665 C ALA A 45 -0.316 16.457 0.103 1.00 0.00 C ATOM 666 O ALA A 45 -0.311 16.637 -1.098 1.00 0.00 O ATOM 667 CB ALA A 45 -0.686 13.977 0.299 1.00 0.00 C ATOM 0 H ALA A 45 -2.712 15.166 -0.731 1.00 0.00 H new ATOM 0 HA ALA A 45 -1.108 15.488 1.817 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.343 13.832 0.629 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.321 13.210 0.742 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -0.732 13.903 -0.787 1.00 0.00 H new ATOM 673 N SER A 46 0.407 17.195 0.900 1.00 0.00 N ATOM 674 CA SER A 46 1.261 18.281 0.339 1.00 0.00 C ATOM 675 C SER A 46 2.651 18.249 0.978 1.00 0.00 C ATOM 676 O SER A 46 3.647 18.045 0.311 1.00 0.00 O ATOM 677 CB SER A 46 0.536 19.577 0.700 1.00 0.00 C ATOM 678 OG SER A 46 -0.351 19.334 1.784 1.00 0.00 O ATOM 0 H SER A 46 0.444 17.094 1.914 1.00 0.00 H new ATOM 0 HA SER A 46 1.406 18.178 -0.736 1.00 0.00 H new ATOM 0 HB2 SER A 46 1.258 20.347 0.972 1.00 0.00 H new ATOM 0 HB3 SER A 46 -0.018 19.949 -0.162 1.00 0.00 H new ATOM 0 HG SER A 46 -0.816 20.164 2.019 1.00 0.00 H new ATOM 684 N ASN A 47 2.727 18.449 2.265 1.00 0.00 N ATOM 685 CA ASN A 47 4.055 18.431 2.945 1.00 0.00 C ATOM 686 C ASN A 47 4.509 16.990 3.188 1.00 0.00 C ATOM 687 O ASN A 47 5.506 16.744 3.838 1.00 0.00 O ATOM 688 CB ASN A 47 3.827 19.152 4.274 1.00 0.00 C ATOM 689 CG ASN A 47 2.805 18.377 5.108 1.00 0.00 C ATOM 690 OD1 ASN A 47 3.126 17.363 5.694 1.00 0.00 O ATOM 691 ND2 ASN A 47 1.577 18.814 5.184 1.00 0.00 N ATOM 0 H ASN A 47 1.929 18.624 2.875 1.00 0.00 H new ATOM 0 HA ASN A 47 4.831 18.910 2.347 1.00 0.00 H new ATOM 0 HB2 ASN A 47 4.767 19.237 4.819 1.00 0.00 H new ATOM 0 HB3 ASN A 47 3.470 20.166 4.093 1.00 0.00 H new ATOM 0 HD21 ASN A 47 0.887 18.304 5.736 1.00 0.00 H new ATOM 0 HD22 ASN A 47 1.307 19.666 4.692 1.00 0.00 H new ATOM 698 N VAL A 48 3.787 16.034 2.671 1.00 0.00 N ATOM 699 CA VAL A 48 4.183 14.609 2.876 1.00 0.00 C ATOM 700 C VAL A 48 5.367 14.257 1.972 1.00 0.00 C ATOM 701 O VAL A 48 5.298 14.377 0.766 1.00 0.00 O ATOM 702 CB VAL A 48 2.949 13.793 2.488 1.00 0.00 C ATOM 703 CG1 VAL A 48 3.035 12.403 3.125 1.00 0.00 C ATOM 704 CG2 VAL A 48 1.685 14.500 2.989 1.00 0.00 C ATOM 0 H VAL A 48 2.942 16.176 2.117 1.00 0.00 H new ATOM 0 HA VAL A 48 4.495 14.410 3.901 1.00 0.00 H new ATOM 0 HB VAL A 48 2.907 13.698 1.403 1.00 0.00 H new ATOM 0 HG11 VAL A 48 2.156 11.821 2.849 1.00 0.00 H new ATOM 0 HG12 VAL A 48 3.932 11.895 2.771 1.00 0.00 H new ATOM 0 HG13 VAL A 48 3.079 12.502 4.210 1.00 0.00 H new ATOM 0 HG21 VAL A 48 0.807 13.916 2.711 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.728 14.597 4.074 1.00 0.00 H new ATOM 0 HG23 VAL A 48 1.619 15.491 2.539 1.00 0.00 H new ATOM 714 N THR A 49 6.455 13.824 2.550 1.00 0.00 N ATOM 715 CA THR A 49 7.648 13.464 1.728 1.00 0.00 C ATOM 716 C THR A 49 8.606 12.600 2.550 1.00 0.00 C ATOM 717 O THR A 49 8.344 12.281 3.692 1.00 0.00 O ATOM 718 CB THR A 49 8.303 14.802 1.376 1.00 0.00 C ATOM 719 OG1 THR A 49 7.844 15.802 2.274 1.00 0.00 O ATOM 720 CG2 THR A 49 7.941 15.194 -0.058 1.00 0.00 C ATOM 0 H THR A 49 6.570 13.704 3.556 1.00 0.00 H new ATOM 0 HA THR A 49 7.383 12.893 0.838 1.00 0.00 H new ATOM 0 HB THR A 49 9.386 14.707 1.458 1.00 0.00 H new ATOM 0 HG1 THR A 49 8.263 16.659 2.051 1.00 0.00 H new ATOM 0 HG21 THR A 49 8.409 16.147 -0.304 1.00 0.00 H new ATOM 0 HG22 THR A 49 8.296 14.427 -0.746 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.859 15.288 -0.147 1.00 0.00 H new ATOM 728 N CYS A 50 9.717 12.222 1.978 1.00 0.00 N ATOM 729 CA CYS A 50 10.690 11.380 2.731 1.00 0.00 C ATOM 730 C CYS A 50 10.827 11.891 4.169 1.00 0.00 C ATOM 731 O CYS A 50 10.809 11.126 5.113 1.00 0.00 O ATOM 732 CB CYS A 50 12.012 11.533 1.981 1.00 0.00 C ATOM 733 SG CYS A 50 12.297 10.068 0.959 1.00 0.00 S ATOM 0 H CYS A 50 9.992 12.459 1.025 1.00 0.00 H new ATOM 0 HA CYS A 50 10.375 10.338 2.791 1.00 0.00 H new ATOM 0 HB2 CYS A 50 11.987 12.426 1.357 1.00 0.00 H new ATOM 0 HB3 CYS A 50 12.831 11.661 2.688 1.00 0.00 H new ATOM 738 N LYS A 51 10.961 13.178 4.341 1.00 0.00 N ATOM 739 CA LYS A 51 11.098 13.734 5.718 1.00 0.00 C ATOM 740 C LYS A 51 10.020 13.147 6.632 1.00 0.00 C ATOM 741 O LYS A 51 10.280 12.779 7.759 1.00 0.00 O ATOM 742 CB LYS A 51 10.900 15.242 5.556 1.00 0.00 C ATOM 743 CG LYS A 51 12.263 15.920 5.394 1.00 0.00 C ATOM 744 CD LYS A 51 12.413 17.021 6.446 1.00 0.00 C ATOM 745 CE LYS A 51 13.861 17.516 6.463 1.00 0.00 C ATOM 746 NZ LYS A 51 14.676 16.309 6.778 1.00 0.00 N ATOM 0 H LYS A 51 10.982 13.867 3.590 1.00 0.00 H new ATOM 0 HA LYS A 51 12.062 13.495 6.168 1.00 0.00 H new ATOM 0 HB2 LYS A 51 10.274 15.446 4.687 1.00 0.00 H new ATOM 0 HB3 LYS A 51 10.381 15.647 6.425 1.00 0.00 H new ATOM 0 HG2 LYS A 51 13.062 15.186 5.504 1.00 0.00 H new ATOM 0 HG3 LYS A 51 12.354 16.343 4.394 1.00 0.00 H new ATOM 0 HD2 LYS A 51 11.738 17.847 6.222 1.00 0.00 H new ATOM 0 HD3 LYS A 51 12.136 16.640 7.429 1.00 0.00 H new ATOM 0 HE2 LYS A 51 14.144 17.943 5.501 1.00 0.00 H new ATOM 0 HE3 LYS A 51 14.003 18.295 7.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 15.526 16.592 7.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 14.113 15.651 7.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 14.959 15.841 5.894 1.00 0.00 H new ATOM 760 N ASP A 52 8.808 13.054 6.151 1.00 0.00 N ATOM 761 CA ASP A 52 7.714 12.488 6.991 1.00 0.00 C ATOM 762 C ASP A 52 7.622 10.974 6.784 1.00 0.00 C ATOM 763 O ASP A 52 8.583 10.330 6.415 1.00 0.00 O ATOM 764 CB ASP A 52 6.441 13.176 6.501 1.00 0.00 C ATOM 765 CG ASP A 52 5.498 13.411 7.684 1.00 0.00 C ATOM 766 OD1 ASP A 52 4.744 12.507 8.003 1.00 0.00 O ATOM 767 OD2 ASP A 52 5.547 14.491 8.248 1.00 0.00 O ATOM 0 H ASP A 52 8.530 13.345 5.214 1.00 0.00 H new ATOM 0 HA ASP A 52 7.881 12.654 8.055 1.00 0.00 H new ATOM 0 HB2 ASP A 52 6.688 14.125 6.026 1.00 0.00 H new ATOM 0 HB3 ASP A 52 5.950 12.560 5.748 1.00 0.00 H new ATOM 772 N ASN A 53 6.471 10.402 7.006 1.00 0.00 N ATOM 773 CA ASN A 53 6.316 8.941 6.813 1.00 0.00 C ATOM 774 C ASN A 53 5.848 8.662 5.389 1.00 0.00 C ATOM 775 O ASN A 53 4.736 8.972 5.011 1.00 0.00 O ATOM 776 CB ASN A 53 5.254 8.514 7.825 1.00 0.00 C ATOM 777 CG ASN A 53 3.931 9.212 7.503 1.00 0.00 C ATOM 778 OD1 ASN A 53 3.901 10.404 7.269 1.00 0.00 O ATOM 779 ND2 ASN A 53 2.828 8.516 7.480 1.00 0.00 N ATOM 0 H ASN A 53 5.630 10.890 7.314 1.00 0.00 H new ATOM 0 HA ASN A 53 7.249 8.397 6.960 1.00 0.00 H new ATOM 0 HB2 ASN A 53 5.123 7.432 7.796 1.00 0.00 H new ATOM 0 HB3 ASN A 53 5.575 8.769 8.835 1.00 0.00 H new ATOM 0 HD21 ASN A 53 1.941 8.972 7.266 1.00 0.00 H new ATOM 0 HD22 ASN A 53 2.852 7.515 7.676 1.00 0.00 H new ATOM 786 N ASN A 54 6.695 8.079 4.604 1.00 0.00 N ATOM 787 CA ASN A 54 6.325 7.765 3.193 1.00 0.00 C ATOM 788 C ASN A 54 5.547 8.932 2.576 1.00 0.00 C ATOM 789 O ASN A 54 4.341 9.012 2.686 1.00 0.00 O ATOM 790 CB ASN A 54 5.442 6.519 3.286 1.00 0.00 C ATOM 791 CG ASN A 54 6.322 5.269 3.367 1.00 0.00 C ATOM 792 OD1 ASN A 54 7.218 5.054 2.443 1.00 0.00 O flip ATOM 793 ND2 ASN A 54 6.190 4.480 4.280 1.00 0.00 N flip ATOM 0 H ASN A 54 7.638 7.801 4.874 1.00 0.00 H new ATOM 0 HA ASN A 54 7.199 7.600 2.563 1.00 0.00 H new ATOM 0 HB2 ASN A 54 4.800 6.581 4.165 1.00 0.00 H new ATOM 0 HB3 ASN A 54 4.788 6.459 2.416 1.00 0.00 H new ATOM 0 HD21 ASN A 54 5.490 4.648 5.002 1.00 0.00 H new ATOM 0 HD22 ASN A 54 6.780 3.649 4.325 1.00 0.00 H new ATOM 800 N GLY A 55 6.231 9.837 1.927 1.00 0.00 N ATOM 801 CA GLY A 55 5.531 11.000 1.303 1.00 0.00 C ATOM 802 C GLY A 55 4.246 10.519 0.625 1.00 0.00 C ATOM 803 O GLY A 55 3.295 11.259 0.479 1.00 0.00 O ATOM 0 H GLY A 55 7.243 9.822 1.802 1.00 0.00 H new ATOM 0 HA2 GLY A 55 5.297 11.747 2.062 1.00 0.00 H new ATOM 0 HA3 GLY A 55 6.182 11.481 0.573 1.00 0.00 H new ATOM 807 N GLY A 56 4.214 9.283 0.209 1.00 0.00 N ATOM 808 CA GLY A 56 2.995 8.748 -0.458 1.00 0.00 C ATOM 809 C GLY A 56 3.222 7.279 -0.813 1.00 0.00 C ATOM 810 O GLY A 56 2.668 6.766 -1.765 1.00 0.00 O ATOM 0 H GLY A 56 4.982 8.619 0.303 1.00 0.00 H new ATOM 0 HA2 GLY A 56 2.132 8.846 0.201 1.00 0.00 H new ATOM 0 HA3 GLY A 56 2.776 9.323 -1.358 1.00 0.00 H new ATOM 814 N CYS A 57 4.034 6.597 -0.052 1.00 0.00 N ATOM 815 CA CYS A 57 4.300 5.161 -0.345 1.00 0.00 C ATOM 816 C CYS A 57 3.740 4.280 0.772 1.00 0.00 C ATOM 817 O CYS A 57 2.760 4.614 1.408 1.00 0.00 O ATOM 818 CB CYS A 57 5.823 5.040 -0.408 1.00 0.00 C ATOM 819 SG CYS A 57 6.293 3.758 -1.600 1.00 0.00 S ATOM 0 H CYS A 57 4.524 6.973 0.760 1.00 0.00 H new ATOM 0 HA CYS A 57 3.828 4.838 -1.273 1.00 0.00 H new ATOM 0 HB2 CYS A 57 6.260 5.995 -0.697 1.00 0.00 H new ATOM 0 HB3 CYS A 57 6.218 4.794 0.578 1.00 0.00 H new ATOM 824 N ALA A 58 4.354 3.155 1.010 1.00 0.00 N ATOM 825 CA ALA A 58 3.854 2.246 2.079 1.00 0.00 C ATOM 826 C ALA A 58 4.942 2.017 3.134 1.00 0.00 C ATOM 827 O ALA A 58 6.091 2.346 2.919 1.00 0.00 O ATOM 828 CB ALA A 58 3.513 0.943 1.353 1.00 0.00 C ATOM 0 H ALA A 58 5.180 2.826 0.511 1.00 0.00 H new ATOM 0 HA ALA A 58 2.992 2.655 2.607 1.00 0.00 H new ATOM 0 HB1 ALA A 58 3.135 0.215 2.071 1.00 0.00 H new ATOM 0 HB2 ALA A 58 2.752 1.136 0.597 1.00 0.00 H new ATOM 0 HB3 ALA A 58 4.409 0.549 0.873 1.00 0.00 H new ATOM 834 N PRO A 59 4.535 1.464 4.245 1.00 0.00 N ATOM 835 CA PRO A 59 5.484 1.192 5.352 1.00 0.00 C ATOM 836 C PRO A 59 6.623 0.290 4.870 1.00 0.00 C ATOM 837 O PRO A 59 7.772 0.491 5.208 1.00 0.00 O ATOM 838 CB PRO A 59 4.637 0.479 6.411 1.00 0.00 C ATOM 839 CG PRO A 59 3.359 0.101 5.727 1.00 0.00 C ATOM 840 CD PRO A 59 3.174 1.043 4.568 1.00 0.00 C ATOM 0 HA PRO A 59 5.951 2.099 5.737 1.00 0.00 H new ATOM 0 HB2 PRO A 59 5.151 -0.403 6.794 1.00 0.00 H new ATOM 0 HB3 PRO A 59 4.446 1.132 7.263 1.00 0.00 H new ATOM 0 HG2 PRO A 59 3.400 -0.931 5.380 1.00 0.00 H new ATOM 0 HG3 PRO A 59 2.518 0.172 6.417 1.00 0.00 H new ATOM 0 HD2 PRO A 59 2.696 0.549 3.722 1.00 0.00 H new ATOM 0 HD3 PRO A 59 2.545 1.892 4.838 1.00 0.00 H new ATOM 848 N GLU A 60 6.314 -0.699 4.078 1.00 0.00 N ATOM 849 CA GLU A 60 7.382 -1.608 3.573 1.00 0.00 C ATOM 850 C GLU A 60 7.991 -1.035 2.292 1.00 0.00 C ATOM 851 O GLU A 60 8.672 -1.720 1.554 1.00 0.00 O ATOM 852 CB GLU A 60 6.672 -2.933 3.286 1.00 0.00 C ATOM 853 CG GLU A 60 6.558 -3.741 4.580 1.00 0.00 C ATOM 854 CD GLU A 60 5.249 -3.386 5.289 1.00 0.00 C ATOM 855 OE1 GLU A 60 5.157 -2.285 5.804 1.00 0.00 O ATOM 856 OE2 GLU A 60 4.363 -4.224 5.306 1.00 0.00 O ATOM 0 H GLU A 60 5.370 -0.917 3.759 1.00 0.00 H new ATOM 0 HA GLU A 60 8.196 -1.731 4.287 1.00 0.00 H new ATOM 0 HB2 GLU A 60 5.681 -2.745 2.874 1.00 0.00 H new ATOM 0 HB3 GLU A 60 7.226 -3.500 2.538 1.00 0.00 H new ATOM 0 HG2 GLU A 60 6.587 -4.808 4.359 1.00 0.00 H new ATOM 0 HG3 GLU A 60 7.406 -3.527 5.231 1.00 0.00 H new ATOM 863 N ALA A 61 7.752 0.219 2.022 1.00 0.00 N ATOM 864 CA ALA A 61 8.312 0.838 0.788 1.00 0.00 C ATOM 865 C ALA A 61 9.393 1.860 1.151 1.00 0.00 C ATOM 866 O ALA A 61 9.367 2.455 2.211 1.00 0.00 O ATOM 867 CB ALA A 61 7.124 1.529 0.120 1.00 0.00 C ATOM 0 H ALA A 61 7.192 0.842 2.604 1.00 0.00 H new ATOM 0 HA ALA A 61 8.779 0.103 0.132 1.00 0.00 H new ATOM 0 HB1 ALA A 61 7.454 2.011 -0.800 1.00 0.00 H new ATOM 0 HB2 ALA A 61 6.357 0.790 -0.113 1.00 0.00 H new ATOM 0 HB3 ALA A 61 6.712 2.279 0.795 1.00 0.00 H new ATOM 873 N GLU A 62 10.343 2.065 0.281 1.00 0.00 N ATOM 874 CA GLU A 62 11.426 3.048 0.575 1.00 0.00 C ATOM 875 C GLU A 62 11.037 4.428 0.043 1.00 0.00 C ATOM 876 O GLU A 62 10.379 4.551 -0.972 1.00 0.00 O ATOM 877 CB GLU A 62 12.658 2.516 -0.158 1.00 0.00 C ATOM 878 CG GLU A 62 12.798 1.014 0.101 1.00 0.00 C ATOM 879 CD GLU A 62 14.266 0.677 0.368 1.00 0.00 C ATOM 880 OE1 GLU A 62 15.100 1.080 -0.425 1.00 0.00 O ATOM 881 OE2 GLU A 62 14.531 0.020 1.362 1.00 0.00 O ATOM 0 H GLU A 62 10.417 1.595 -0.621 1.00 0.00 H new ATOM 0 HA GLU A 62 11.608 3.157 1.644 1.00 0.00 H new ATOM 0 HB2 GLU A 62 12.567 2.704 -1.228 1.00 0.00 H new ATOM 0 HB3 GLU A 62 13.551 3.039 0.183 1.00 0.00 H new ATOM 0 HG2 GLU A 62 12.186 0.723 0.955 1.00 0.00 H new ATOM 0 HG3 GLU A 62 12.435 0.451 -0.759 1.00 0.00 H new ATOM 888 N CYS A 63 11.428 5.470 0.725 1.00 0.00 N ATOM 889 CA CYS A 63 11.069 6.836 0.263 1.00 0.00 C ATOM 890 C CYS A 63 12.269 7.503 -0.413 1.00 0.00 C ATOM 891 O CYS A 63 13.356 7.563 0.127 1.00 0.00 O ATOM 892 CB CYS A 63 10.647 7.588 1.535 1.00 0.00 C ATOM 893 SG CYS A 63 12.046 8.514 2.227 1.00 0.00 S ATOM 0 H CYS A 63 11.980 5.432 1.582 1.00 0.00 H new ATOM 0 HA CYS A 63 10.270 6.830 -0.478 1.00 0.00 H new ATOM 0 HB2 CYS A 63 9.830 8.272 1.305 1.00 0.00 H new ATOM 0 HB3 CYS A 63 10.272 6.880 2.274 1.00 0.00 H new ATOM 898 N LYS A 64 12.066 8.009 -1.591 1.00 0.00 N ATOM 899 CA LYS A 64 13.172 8.690 -2.325 1.00 0.00 C ATOM 900 C LYS A 64 12.645 9.991 -2.936 1.00 0.00 C ATOM 901 O LYS A 64 11.631 10.003 -3.604 1.00 0.00 O ATOM 902 CB LYS A 64 13.590 7.708 -3.421 1.00 0.00 C ATOM 903 CG LYS A 64 14.948 7.099 -3.071 1.00 0.00 C ATOM 904 CD LYS A 64 14.775 5.613 -2.751 1.00 0.00 C ATOM 905 CE LYS A 64 15.373 4.774 -3.882 1.00 0.00 C ATOM 906 NZ LYS A 64 15.658 3.448 -3.267 1.00 0.00 N ATOM 0 H LYS A 64 11.174 7.982 -2.086 1.00 0.00 H new ATOM 0 HA LYS A 64 14.012 8.947 -1.680 1.00 0.00 H new ATOM 0 HB2 LYS A 64 12.842 6.921 -3.523 1.00 0.00 H new ATOM 0 HB3 LYS A 64 13.646 8.221 -4.381 1.00 0.00 H new ATOM 0 HG2 LYS A 64 15.640 7.224 -3.904 1.00 0.00 H new ATOM 0 HG3 LYS A 64 15.381 7.618 -2.216 1.00 0.00 H new ATOM 0 HD2 LYS A 64 15.266 5.374 -1.808 1.00 0.00 H new ATOM 0 HD3 LYS A 64 13.718 5.377 -2.629 1.00 0.00 H new ATOM 0 HE2 LYS A 64 14.677 4.681 -4.716 1.00 0.00 H new ATOM 0 HE3 LYS A 64 16.281 5.231 -4.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 16.071 2.815 -3.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 16.329 3.567 -2.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 14.774 3.034 -2.908 1.00 0.00 H new ATOM 920 N MET A 65 13.314 11.088 -2.706 1.00 0.00 N ATOM 921 CA MET A 65 12.822 12.377 -3.275 1.00 0.00 C ATOM 922 C MET A 65 13.945 13.124 -3.996 1.00 0.00 C ATOM 923 O MET A 65 15.097 13.065 -3.613 1.00 0.00 O ATOM 924 CB MET A 65 12.323 13.180 -2.073 1.00 0.00 C ATOM 925 CG MET A 65 13.438 13.297 -1.034 1.00 0.00 C ATOM 926 SD MET A 65 13.356 14.923 -0.241 1.00 0.00 S ATOM 927 CE MET A 65 11.552 15.037 -0.135 1.00 0.00 C ATOM 0 H MET A 65 14.170 11.149 -2.155 1.00 0.00 H new ATOM 0 HA MET A 65 12.038 12.218 -4.015 1.00 0.00 H new ATOM 0 HB2 MET A 65 12.005 14.172 -2.393 1.00 0.00 H new ATOM 0 HB3 MET A 65 11.453 12.693 -1.634 1.00 0.00 H new ATOM 0 HG2 MET A 65 13.337 12.510 -0.286 1.00 0.00 H new ATOM 0 HG3 MET A 65 14.409 13.161 -1.510 1.00 0.00 H new ATOM 0 HE1 MET A 65 11.278 15.785 0.609 1.00 0.00 H new ATOM 0 HE2 MET A 65 11.148 15.325 -1.106 1.00 0.00 H new ATOM 0 HE3 MET A 65 11.143 14.070 0.156 1.00 0.00 H new ATOM 937 N THR A 66 13.610 13.827 -5.044 1.00 0.00 N ATOM 938 CA THR A 66 14.642 14.583 -5.808 1.00 0.00 C ATOM 939 C THR A 66 14.946 15.922 -5.127 1.00 0.00 C ATOM 940 O THR A 66 14.396 16.248 -4.093 1.00 0.00 O ATOM 941 CB THR A 66 14.028 14.811 -7.190 1.00 0.00 C ATOM 942 OG1 THR A 66 14.861 15.686 -7.938 1.00 0.00 O ATOM 943 CG2 THR A 66 12.639 15.430 -7.040 1.00 0.00 C ATOM 0 H THR A 66 12.660 13.910 -5.405 1.00 0.00 H new ATOM 0 HA THR A 66 15.586 14.040 -5.864 1.00 0.00 H new ATOM 0 HB THR A 66 13.942 13.857 -7.710 1.00 0.00 H new ATOM 0 HG1 THR A 66 14.470 15.832 -8.825 1.00 0.00 H new ATOM 0 HG21 THR A 66 12.204 15.591 -8.026 1.00 0.00 H new ATOM 0 HG22 THR A 66 12.001 14.757 -6.468 1.00 0.00 H new ATOM 0 HG23 THR A 66 12.720 16.384 -6.519 1.00 0.00 H new ATOM 951 N ASP A 67 15.825 16.694 -5.703 1.00 0.00 N ATOM 952 CA ASP A 67 16.191 18.014 -5.108 1.00 0.00 C ATOM 953 C ASP A 67 14.954 18.907 -4.951 1.00 0.00 C ATOM 954 O ASP A 67 14.992 19.917 -4.277 1.00 0.00 O ATOM 955 CB ASP A 67 17.173 18.635 -6.101 1.00 0.00 C ATOM 956 CG ASP A 67 18.523 17.921 -5.997 1.00 0.00 C ATOM 957 OD1 ASP A 67 18.707 16.940 -6.700 1.00 0.00 O ATOM 958 OD2 ASP A 67 19.348 18.368 -5.219 1.00 0.00 O ATOM 0 H ASP A 67 16.312 16.466 -6.570 1.00 0.00 H new ATOM 0 HA ASP A 67 16.622 17.904 -4.113 1.00 0.00 H new ATOM 0 HB2 ASP A 67 16.783 18.552 -7.115 1.00 0.00 H new ATOM 0 HB3 ASP A 67 17.295 19.698 -5.892 1.00 0.00 H new ATOM 963 N SER A 68 13.861 18.547 -5.565 1.00 0.00 N ATOM 964 CA SER A 68 12.633 19.381 -5.442 1.00 0.00 C ATOM 965 C SER A 68 11.789 18.865 -4.282 1.00 0.00 C ATOM 966 O SER A 68 10.648 19.243 -4.105 1.00 0.00 O ATOM 967 CB SER A 68 11.894 19.209 -6.769 1.00 0.00 C ATOM 968 OG SER A 68 11.484 17.856 -6.913 1.00 0.00 O ATOM 0 H SER A 68 13.765 17.714 -6.145 1.00 0.00 H new ATOM 0 HA SER A 68 12.854 20.430 -5.245 1.00 0.00 H new ATOM 0 HB2 SER A 68 11.027 19.868 -6.802 1.00 0.00 H new ATOM 0 HB3 SER A 68 12.542 19.494 -7.598 1.00 0.00 H new ATOM 0 HG SER A 68 11.023 17.743 -7.770 1.00 0.00 H new ATOM 974 N ASN A 69 12.352 17.995 -3.494 1.00 0.00 N ATOM 975 CA ASN A 69 11.607 17.434 -2.339 1.00 0.00 C ATOM 976 C ASN A 69 10.414 16.612 -2.831 1.00 0.00 C ATOM 977 O ASN A 69 9.396 16.519 -2.175 1.00 0.00 O ATOM 978 CB ASN A 69 11.136 18.644 -1.533 1.00 0.00 C ATOM 979 CG ASN A 69 11.901 18.707 -0.210 1.00 0.00 C ATOM 980 OD1 ASN A 69 12.327 17.693 0.307 1.00 0.00 O ATOM 981 ND2 ASN A 69 12.095 19.862 0.363 1.00 0.00 N ATOM 0 H ASN A 69 13.304 17.647 -3.603 1.00 0.00 H new ATOM 0 HA ASN A 69 12.224 16.768 -1.736 1.00 0.00 H new ATOM 0 HB2 ASN A 69 11.298 19.559 -2.103 1.00 0.00 H new ATOM 0 HB3 ASN A 69 10.065 18.573 -1.343 1.00 0.00 H new ATOM 0 HD21 ASN A 69 12.604 19.915 1.245 1.00 0.00 H new ATOM 0 HD22 ASN A 69 11.737 20.713 -0.071 1.00 0.00 H new ATOM 988 N LYS A 70 10.534 16.013 -3.983 1.00 0.00 N ATOM 989 CA LYS A 70 9.413 15.191 -4.519 1.00 0.00 C ATOM 990 C LYS A 70 9.546 13.752 -4.021 1.00 0.00 C ATOM 991 O LYS A 70 10.358 12.993 -4.508 1.00 0.00 O ATOM 992 CB LYS A 70 9.577 15.252 -6.039 1.00 0.00 C ATOM 993 CG LYS A 70 8.341 15.902 -6.662 1.00 0.00 C ATOM 994 CD LYS A 70 8.402 17.418 -6.463 1.00 0.00 C ATOM 995 CE LYS A 70 8.054 17.757 -5.010 1.00 0.00 C ATOM 996 NZ LYS A 70 7.753 19.216 -5.018 1.00 0.00 N ATOM 0 H LYS A 70 11.362 16.057 -4.578 1.00 0.00 H new ATOM 0 HA LYS A 70 8.435 15.552 -4.201 1.00 0.00 H new ATOM 0 HB2 LYS A 70 10.469 15.823 -6.296 1.00 0.00 H new ATOM 0 HB3 LYS A 70 9.714 14.248 -6.441 1.00 0.00 H new ATOM 0 HG2 LYS A 70 8.291 15.666 -7.725 1.00 0.00 H new ATOM 0 HG3 LYS A 70 7.437 15.501 -6.204 1.00 0.00 H new ATOM 0 HD2 LYS A 70 9.398 17.787 -6.705 1.00 0.00 H new ATOM 0 HD3 LYS A 70 7.705 17.913 -7.140 1.00 0.00 H new ATOM 0 HE2 LYS A 70 7.197 17.179 -4.664 1.00 0.00 H new ATOM 0 HE3 LYS A 70 8.884 17.529 -4.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 6.985 19.416 -4.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 8.603 19.747 -4.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 7.461 19.505 -5.974 1.00 0.00 H new ATOM 1010 N ILE A 71 8.763 13.370 -3.050 1.00 0.00 N ATOM 1011 CA ILE A 71 8.865 11.984 -2.516 1.00 0.00 C ATOM 1012 C ILE A 71 8.234 10.978 -3.481 1.00 0.00 C ATOM 1013 O ILE A 71 7.056 11.035 -3.775 1.00 0.00 O ATOM 1014 CB ILE A 71 8.090 12.008 -1.199 1.00 0.00 C ATOM 1015 CG1 ILE A 71 7.927 10.580 -0.669 1.00 0.00 C ATOM 1016 CG2 ILE A 71 6.707 12.618 -1.435 1.00 0.00 C ATOM 1017 CD1 ILE A 71 9.161 9.747 -1.017 1.00 0.00 C ATOM 0 H ILE A 71 8.058 13.957 -2.604 1.00 0.00 H new ATOM 0 HA ILE A 71 9.903 11.680 -2.382 1.00 0.00 H new ATOM 0 HB ILE A 71 8.638 12.605 -0.470 1.00 0.00 H new ATOM 0 HG12 ILE A 71 7.784 10.599 0.411 1.00 0.00 H new ATOM 0 HG13 ILE A 71 7.036 10.123 -1.100 1.00 0.00 H new ATOM 0 HG21 ILE A 71 6.152 12.636 -0.497 1.00 0.00 H new ATOM 0 HG22 ILE A 71 6.817 13.635 -1.811 1.00 0.00 H new ATOM 0 HG23 ILE A 71 6.165 12.018 -2.166 1.00 0.00 H new ATOM 0 HD11 ILE A 71 9.035 8.734 -0.636 1.00 0.00 H new ATOM 0 HD12 ILE A 71 9.285 9.715 -2.099 1.00 0.00 H new ATOM 0 HD13 ILE A 71 10.044 10.198 -0.564 1.00 0.00 H new ATOM 1029 N VAL A 72 9.011 10.045 -3.959 1.00 0.00 N ATOM 1030 CA VAL A 72 8.465 9.017 -4.887 1.00 0.00 C ATOM 1031 C VAL A 72 8.184 7.732 -4.107 1.00 0.00 C ATOM 1032 O VAL A 72 8.736 7.508 -3.049 1.00 0.00 O ATOM 1033 CB VAL A 72 9.564 8.791 -5.924 1.00 0.00 C ATOM 1034 CG1 VAL A 72 8.993 8.020 -7.115 1.00 0.00 C ATOM 1035 CG2 VAL A 72 10.099 10.142 -6.402 1.00 0.00 C ATOM 0 H VAL A 72 10.004 9.951 -3.745 1.00 0.00 H new ATOM 0 HA VAL A 72 7.531 9.325 -5.358 1.00 0.00 H new ATOM 0 HB VAL A 72 10.374 8.217 -5.474 1.00 0.00 H new ATOM 0 HG11 VAL A 72 9.778 7.859 -7.854 1.00 0.00 H new ATOM 0 HG12 VAL A 72 8.611 7.057 -6.776 1.00 0.00 H new ATOM 0 HG13 VAL A 72 8.183 8.593 -7.565 1.00 0.00 H new ATOM 0 HG21 VAL A 72 10.883 9.982 -7.142 1.00 0.00 H new ATOM 0 HG22 VAL A 72 9.288 10.716 -6.851 1.00 0.00 H new ATOM 0 HG23 VAL A 72 10.507 10.692 -5.554 1.00 0.00 H new ATOM 1045 N CYS A 73 7.327 6.888 -4.606 1.00 0.00 N ATOM 1046 CA CYS A 73 7.018 5.631 -3.869 1.00 0.00 C ATOM 1047 C CYS A 73 7.701 4.434 -4.536 1.00 0.00 C ATOM 1048 O CYS A 73 7.600 4.229 -5.729 1.00 0.00 O ATOM 1049 CB CYS A 73 5.498 5.491 -3.950 1.00 0.00 C ATOM 1050 SG CYS A 73 4.990 3.962 -3.131 1.00 0.00 S ATOM 0 H CYS A 73 6.829 7.012 -5.487 1.00 0.00 H new ATOM 0 HA CYS A 73 7.375 5.662 -2.840 1.00 0.00 H new ATOM 0 HB2 CYS A 73 5.017 6.347 -3.476 1.00 0.00 H new ATOM 0 HB3 CYS A 73 5.178 5.482 -4.992 1.00 0.00 H new ATOM 1055 N LYS A 74 8.390 3.637 -3.765 1.00 0.00 N ATOM 1056 CA LYS A 74 9.077 2.443 -4.336 1.00 0.00 C ATOM 1057 C LYS A 74 8.991 1.274 -3.352 1.00 0.00 C ATOM 1058 O LYS A 74 9.496 1.342 -2.249 1.00 0.00 O ATOM 1059 CB LYS A 74 10.531 2.876 -4.531 1.00 0.00 C ATOM 1060 CG LYS A 74 11.385 1.659 -4.886 1.00 0.00 C ATOM 1061 CD LYS A 74 11.190 1.311 -6.362 1.00 0.00 C ATOM 1062 CE LYS A 74 10.335 0.047 -6.482 1.00 0.00 C ATOM 1063 NZ LYS A 74 11.177 -0.918 -7.240 1.00 0.00 N ATOM 0 H LYS A 74 8.507 3.762 -2.760 1.00 0.00 H new ATOM 0 HA LYS A 74 8.626 2.110 -5.271 1.00 0.00 H new ATOM 0 HB2 LYS A 74 10.596 3.622 -5.323 1.00 0.00 H new ATOM 0 HB3 LYS A 74 10.907 3.344 -3.621 1.00 0.00 H new ATOM 0 HG2 LYS A 74 12.436 1.869 -4.687 1.00 0.00 H new ATOM 0 HG3 LYS A 74 11.105 0.811 -4.261 1.00 0.00 H new ATOM 0 HD2 LYS A 74 10.708 2.139 -6.881 1.00 0.00 H new ATOM 0 HD3 LYS A 74 12.157 1.155 -6.840 1.00 0.00 H new ATOM 0 HE2 LYS A 74 10.072 -0.346 -5.500 1.00 0.00 H new ATOM 0 HE3 LYS A 74 9.401 0.251 -7.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 10.657 -1.811 -7.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 11.406 -0.520 -8.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 12.056 -1.098 -6.715 1.00 0.00 H new ATOM 1077 N CYS A 75 8.355 0.202 -3.737 1.00 0.00 N ATOM 1078 CA CYS A 75 8.242 -0.964 -2.814 1.00 0.00 C ATOM 1079 C CYS A 75 8.741 -2.237 -3.503 1.00 0.00 C ATOM 1080 O CYS A 75 8.288 -2.594 -4.572 1.00 0.00 O ATOM 1081 CB CYS A 75 6.752 -1.076 -2.493 1.00 0.00 C ATOM 1082 SG CYS A 75 6.533 -1.270 -0.706 1.00 0.00 S ATOM 0 H CYS A 75 7.910 0.082 -4.647 1.00 0.00 H new ATOM 0 HA CYS A 75 8.843 -0.835 -1.914 1.00 0.00 H new ATOM 0 HB2 CYS A 75 6.226 -0.186 -2.840 1.00 0.00 H new ATOM 0 HB3 CYS A 75 6.319 -1.927 -3.018 1.00 0.00 H new ATOM 1087 N THR A 76 9.671 -2.922 -2.898 1.00 0.00 N ATOM 1088 CA THR A 76 10.199 -4.171 -3.515 1.00 0.00 C ATOM 1089 C THR A 76 10.867 -5.046 -2.449 1.00 0.00 C ATOM 1090 O THR A 76 11.968 -5.528 -2.630 1.00 0.00 O ATOM 1091 CB THR A 76 11.228 -3.700 -4.544 1.00 0.00 C ATOM 1092 OG1 THR A 76 12.033 -4.801 -4.945 1.00 0.00 O ATOM 1093 CG2 THR A 76 12.112 -2.616 -3.928 1.00 0.00 C ATOM 0 H THR A 76 10.089 -2.671 -2.002 1.00 0.00 H new ATOM 0 HA THR A 76 9.412 -4.771 -3.971 1.00 0.00 H new ATOM 0 HB THR A 76 10.712 -3.292 -5.413 1.00 0.00 H new ATOM 0 HG1 THR A 76 12.590 -5.090 -4.192 1.00 0.00 H new ATOM 0 HG21 THR A 76 12.844 -2.282 -4.663 1.00 0.00 H new ATOM 0 HG22 THR A 76 11.493 -1.772 -3.623 1.00 0.00 H new ATOM 0 HG23 THR A 76 12.630 -3.020 -3.058 1.00 0.00 H new ATOM 1101 N LYS A 77 10.211 -5.251 -1.341 1.00 0.00 N ATOM 1102 CA LYS A 77 10.807 -6.092 -0.265 1.00 0.00 C ATOM 1103 C LYS A 77 10.727 -7.574 -0.644 1.00 0.00 C ATOM 1104 O LYS A 77 10.082 -8.361 0.020 1.00 0.00 O ATOM 1105 CB LYS A 77 9.959 -5.810 0.975 1.00 0.00 C ATOM 1106 CG LYS A 77 10.867 -5.686 2.200 1.00 0.00 C ATOM 1107 CD LYS A 77 10.067 -5.999 3.466 1.00 0.00 C ATOM 1108 CE LYS A 77 11.027 -6.251 4.629 1.00 0.00 C ATOM 1109 NZ LYS A 77 10.181 -6.162 5.852 1.00 0.00 N ATOM 0 H LYS A 77 9.287 -4.872 -1.134 1.00 0.00 H new ATOM 0 HA LYS A 77 11.860 -5.863 -0.100 1.00 0.00 H new ATOM 0 HB2 LYS A 77 9.390 -4.891 0.837 1.00 0.00 H new ATOM 0 HB3 LYS A 77 9.237 -6.613 1.125 1.00 0.00 H new ATOM 0 HG2 LYS A 77 11.710 -6.372 2.111 1.00 0.00 H new ATOM 0 HG3 LYS A 77 11.280 -4.679 2.258 1.00 0.00 H new ATOM 0 HD2 LYS A 77 9.402 -5.168 3.703 1.00 0.00 H new ATOM 0 HD3 LYS A 77 9.438 -6.874 3.304 1.00 0.00 H new ATOM 0 HE2 LYS A 77 11.499 -7.230 4.546 1.00 0.00 H new ATOM 0 HE3 LYS A 77 11.827 -5.511 4.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 10.770 -6.324 6.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 9.750 -5.217 5.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 9.432 -6.882 5.809 1.00 0.00 H new ATOM 1123 N GLU A 78 11.378 -7.961 -1.707 1.00 0.00 N ATOM 1124 CA GLU A 78 11.340 -9.391 -2.127 1.00 0.00 C ATOM 1125 C GLU A 78 9.891 -9.853 -2.304 1.00 0.00 C ATOM 1126 O GLU A 78 9.157 -10.003 -1.347 1.00 0.00 O ATOM 1127 CB GLU A 78 12.011 -10.157 -0.987 1.00 0.00 C ATOM 1128 CG GLU A 78 13.530 -10.089 -1.152 1.00 0.00 C ATOM 1129 CD GLU A 78 14.191 -11.119 -0.233 1.00 0.00 C ATOM 1130 OE1 GLU A 78 13.918 -12.297 -0.405 1.00 0.00 O ATOM 1131 OE2 GLU A 78 14.956 -10.714 0.624 1.00 0.00 O ATOM 0 H GLU A 78 11.935 -7.349 -2.303 1.00 0.00 H new ATOM 0 HA GLU A 78 11.844 -9.554 -3.080 1.00 0.00 H new ATOM 0 HB2 GLU A 78 11.719 -9.731 -0.027 1.00 0.00 H new ATOM 0 HB3 GLU A 78 11.680 -11.196 -0.988 1.00 0.00 H new ATOM 0 HG2 GLU A 78 13.803 -10.284 -2.189 1.00 0.00 H new ATOM 0 HG3 GLU A 78 13.888 -9.088 -0.911 1.00 0.00 H new ATOM 1138 N GLY A 79 9.473 -10.080 -3.519 1.00 0.00 N ATOM 1139 CA GLY A 79 8.073 -10.530 -3.754 1.00 0.00 C ATOM 1140 C GLY A 79 7.103 -9.423 -3.341 1.00 0.00 C ATOM 1141 O GLY A 79 5.954 -9.674 -3.038 1.00 0.00 O ATOM 0 H GLY A 79 10.041 -9.973 -4.359 1.00 0.00 H new ATOM 0 HA2 GLY A 79 7.932 -10.778 -4.806 1.00 0.00 H new ATOM 0 HA3 GLY A 79 7.871 -11.436 -3.183 1.00 0.00 H new ATOM 1145 N SER A 80 7.557 -8.200 -3.323 1.00 0.00 N ATOM 1146 CA SER A 80 6.658 -7.077 -2.927 1.00 0.00 C ATOM 1147 C SER A 80 6.035 -6.434 -4.168 1.00 0.00 C ATOM 1148 O SER A 80 6.710 -6.147 -5.137 1.00 0.00 O ATOM 1149 CB SER A 80 7.565 -6.081 -2.205 1.00 0.00 C ATOM 1150 OG SER A 80 6.993 -5.754 -0.945 1.00 0.00 O ATOM 0 H SER A 80 8.510 -7.929 -3.565 1.00 0.00 H new ATOM 0 HA SER A 80 5.834 -7.410 -2.296 1.00 0.00 H new ATOM 0 HB2 SER A 80 8.558 -6.509 -2.067 1.00 0.00 H new ATOM 0 HB3 SER A 80 7.687 -5.180 -2.807 1.00 0.00 H new ATOM 0 HG SER A 80 6.565 -4.874 -0.999 1.00 0.00 H new ATOM 1156 N GLU A 81 4.750 -6.206 -4.147 1.00 0.00 N ATOM 1157 CA GLU A 81 4.082 -5.579 -5.325 1.00 0.00 C ATOM 1158 C GLU A 81 3.247 -4.377 -4.880 1.00 0.00 C ATOM 1159 O GLU A 81 2.170 -4.538 -4.344 1.00 0.00 O ATOM 1160 CB GLU A 81 3.182 -6.675 -5.898 1.00 0.00 C ATOM 1161 CG GLU A 81 4.022 -7.646 -6.728 1.00 0.00 C ATOM 1162 CD GLU A 81 3.974 -7.231 -8.201 1.00 0.00 C ATOM 1163 OE1 GLU A 81 2.893 -6.918 -8.673 1.00 0.00 O ATOM 1164 OE2 GLU A 81 5.018 -7.234 -8.831 1.00 0.00 O ATOM 0 H GLU A 81 4.133 -6.427 -3.365 1.00 0.00 H new ATOM 0 HA GLU A 81 4.798 -5.213 -6.061 1.00 0.00 H new ATOM 0 HB2 GLU A 81 2.683 -7.209 -5.090 1.00 0.00 H new ATOM 0 HB3 GLU A 81 2.402 -6.232 -6.517 1.00 0.00 H new ATOM 0 HG2 GLU A 81 5.053 -7.648 -6.373 1.00 0.00 H new ATOM 0 HG3 GLU A 81 3.643 -8.662 -6.613 1.00 0.00 H new ATOM 1171 N PRO A 82 3.779 -3.207 -5.119 1.00 0.00 N ATOM 1172 CA PRO A 82 3.077 -1.957 -4.734 1.00 0.00 C ATOM 1173 C PRO A 82 1.705 -1.890 -5.406 1.00 0.00 C ATOM 1174 O PRO A 82 1.553 -2.220 -6.566 1.00 0.00 O ATOM 1175 CB PRO A 82 3.989 -0.838 -5.243 1.00 0.00 C ATOM 1176 CG PRO A 82 4.972 -1.495 -6.164 1.00 0.00 C ATOM 1177 CD PRO A 82 5.064 -2.942 -5.765 1.00 0.00 C ATOM 0 HA PRO A 82 2.899 -1.887 -3.661 1.00 0.00 H new ATOM 0 HB2 PRO A 82 3.414 -0.074 -5.766 1.00 0.00 H new ATOM 0 HB3 PRO A 82 4.499 -0.343 -4.416 1.00 0.00 H new ATOM 0 HG2 PRO A 82 4.648 -1.403 -7.201 1.00 0.00 H new ATOM 0 HG3 PRO A 82 5.947 -1.014 -6.091 1.00 0.00 H new ATOM 0 HD2 PRO A 82 5.217 -3.587 -6.630 1.00 0.00 H new ATOM 0 HD3 PRO A 82 5.898 -3.117 -5.085 1.00 0.00 H new ATOM 1185 N LEU A 83 0.701 -1.480 -4.680 1.00 0.00 N ATOM 1186 CA LEU A 83 -0.665 -1.412 -5.269 1.00 0.00 C ATOM 1187 C LEU A 83 -0.995 0.005 -5.745 1.00 0.00 C ATOM 1188 O LEU A 83 -0.941 0.957 -4.997 1.00 0.00 O ATOM 1189 CB LEU A 83 -1.594 -1.855 -4.142 1.00 0.00 C ATOM 1190 CG LEU A 83 -2.466 -3.013 -4.630 1.00 0.00 C ATOM 1191 CD1 LEU A 83 -1.591 -4.242 -4.882 1.00 0.00 C ATOM 1192 CD2 LEU A 83 -3.513 -3.348 -3.563 1.00 0.00 C ATOM 0 H LEU A 83 0.768 -1.189 -3.705 1.00 0.00 H new ATOM 0 HA LEU A 83 -0.765 -2.044 -6.151 1.00 0.00 H new ATOM 0 HB2 LEU A 83 -1.010 -2.165 -3.275 1.00 0.00 H new ATOM 0 HB3 LEU A 83 -2.221 -1.022 -3.823 1.00 0.00 H new ATOM 0 HG LEU A 83 -2.965 -2.725 -5.555 1.00 0.00 H new ATOM 0 HD11 LEU A 83 -2.213 -5.067 -5.230 1.00 0.00 H new ATOM 0 HD12 LEU A 83 -0.843 -4.007 -5.640 1.00 0.00 H new ATOM 0 HD13 LEU A 83 -1.092 -4.529 -3.957 1.00 0.00 H new ATOM 0 HD21 LEU A 83 -4.135 -4.173 -3.910 1.00 0.00 H new ATOM 0 HD22 LEU A 83 -3.012 -3.635 -2.639 1.00 0.00 H new ATOM 0 HD23 LEU A 83 -4.138 -2.474 -3.380 1.00 0.00 H new ATOM 1204 N PHE A 84 -1.340 0.124 -7.002 1.00 0.00 N ATOM 1205 CA PHE A 84 -1.690 1.447 -7.607 1.00 0.00 C ATOM 1206 C PHE A 84 -0.743 2.559 -7.154 1.00 0.00 C ATOM 1207 O PHE A 84 0.042 3.075 -7.926 1.00 0.00 O ATOM 1208 CB PHE A 84 -3.127 1.775 -7.169 1.00 0.00 C ATOM 1209 CG PHE A 84 -3.587 0.881 -6.040 1.00 0.00 C ATOM 1210 CD1 PHE A 84 -4.155 -0.366 -6.324 1.00 0.00 C ATOM 1211 CD2 PHE A 84 -3.468 1.308 -4.709 1.00 0.00 C ATOM 1212 CE1 PHE A 84 -4.601 -1.188 -5.281 1.00 0.00 C ATOM 1213 CE2 PHE A 84 -3.918 0.488 -3.668 1.00 0.00 C ATOM 1214 CZ PHE A 84 -4.483 -0.760 -3.954 1.00 0.00 C ATOM 0 H PHE A 84 -1.395 -0.661 -7.651 1.00 0.00 H new ATOM 0 HA PHE A 84 -1.600 1.385 -8.692 1.00 0.00 H new ATOM 0 HB2 PHE A 84 -3.182 2.817 -6.853 1.00 0.00 H new ATOM 0 HB3 PHE A 84 -3.801 1.663 -8.019 1.00 0.00 H new ATOM 0 HD1 PHE A 84 -4.250 -0.695 -7.348 1.00 0.00 H new ATOM 0 HD2 PHE A 84 -3.029 2.270 -4.488 1.00 0.00 H new ATOM 0 HE1 PHE A 84 -5.036 -2.152 -5.501 1.00 0.00 H new ATOM 0 HE2 PHE A 84 -3.829 0.818 -2.644 1.00 0.00 H new ATOM 0 HZ PHE A 84 -4.828 -1.393 -3.150 1.00 0.00 H new ATOM 1224 N GLU A 85 -0.835 2.953 -5.924 1.00 0.00 N ATOM 1225 CA GLU A 85 0.033 4.061 -5.424 1.00 0.00 C ATOM 1226 C GLU A 85 1.332 3.530 -4.818 1.00 0.00 C ATOM 1227 O GLU A 85 2.329 4.222 -4.762 1.00 0.00 O ATOM 1228 CB GLU A 85 -0.805 4.760 -4.353 1.00 0.00 C ATOM 1229 CG GLU A 85 -2.221 4.995 -4.884 1.00 0.00 C ATOM 1230 CD GLU A 85 -2.149 5.743 -6.215 1.00 0.00 C ATOM 1231 OE1 GLU A 85 -2.006 5.087 -7.234 1.00 0.00 O ATOM 1232 OE2 GLU A 85 -2.242 6.960 -6.196 1.00 0.00 O ATOM 0 H GLU A 85 -1.474 2.559 -5.234 1.00 0.00 H new ATOM 0 HA GLU A 85 0.329 4.731 -6.232 1.00 0.00 H new ATOM 0 HB2 GLU A 85 -0.841 4.151 -3.450 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -0.346 5.710 -4.079 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -2.734 4.042 -5.017 1.00 0.00 H new ATOM 0 HG3 GLU A 85 -2.801 5.570 -4.162 1.00 0.00 H new ATOM 1239 N GLY A 86 1.329 2.319 -4.347 1.00 0.00 N ATOM 1240 CA GLY A 86 2.563 1.766 -3.728 1.00 0.00 C ATOM 1241 C GLY A 86 2.448 1.887 -2.215 1.00 0.00 C ATOM 1242 O GLY A 86 3.308 1.448 -1.482 1.00 0.00 O ATOM 0 H GLY A 86 0.528 1.688 -4.363 1.00 0.00 H new ATOM 0 HA2 GLY A 86 2.694 0.723 -4.014 1.00 0.00 H new ATOM 0 HA3 GLY A 86 3.439 2.307 -4.085 1.00 0.00 H new ATOM 1246 N VAL A 87 1.376 2.469 -1.741 1.00 0.00 N ATOM 1247 CA VAL A 87 1.186 2.601 -0.271 1.00 0.00 C ATOM 1248 C VAL A 87 0.945 1.216 0.325 1.00 0.00 C ATOM 1249 O VAL A 87 0.823 1.046 1.522 1.00 0.00 O ATOM 1250 CB VAL A 87 -0.049 3.480 -0.114 1.00 0.00 C ATOM 1251 CG1 VAL A 87 -0.435 3.563 1.364 1.00 0.00 C ATOM 1252 CG2 VAL A 87 0.255 4.884 -0.645 1.00 0.00 C ATOM 0 H VAL A 87 0.625 2.858 -2.312 1.00 0.00 H new ATOM 0 HA VAL A 87 2.049 3.031 0.237 1.00 0.00 H new ATOM 0 HB VAL A 87 -0.876 3.049 -0.678 1.00 0.00 H new ATOM 0 HG11 VAL A 87 -1.318 4.192 1.475 1.00 0.00 H new ATOM 0 HG12 VAL A 87 -0.652 2.563 1.740 1.00 0.00 H new ATOM 0 HG13 VAL A 87 0.390 3.993 1.932 1.00 0.00 H new ATOM 0 HG21 VAL A 87 -0.627 5.514 -0.533 1.00 0.00 H new ATOM 0 HG22 VAL A 87 1.082 5.315 -0.081 1.00 0.00 H new ATOM 0 HG23 VAL A 87 0.527 4.823 -1.699 1.00 0.00 H new ATOM 1262 N PHE A 88 0.887 0.227 -0.518 1.00 0.00 N ATOM 1263 CA PHE A 88 0.673 -1.163 -0.049 1.00 0.00 C ATOM 1264 C PHE A 88 1.250 -2.124 -1.087 1.00 0.00 C ATOM 1265 O PHE A 88 0.627 -2.418 -2.087 1.00 0.00 O ATOM 1266 CB PHE A 88 -0.844 -1.321 0.051 1.00 0.00 C ATOM 1267 CG PHE A 88 -1.158 -2.489 0.948 1.00 0.00 C ATOM 1268 CD1 PHE A 88 -0.771 -3.779 0.571 1.00 0.00 C ATOM 1269 CD2 PHE A 88 -1.835 -2.284 2.155 1.00 0.00 C ATOM 1270 CE1 PHE A 88 -1.059 -4.866 1.405 1.00 0.00 C ATOM 1271 CE2 PHE A 88 -2.123 -3.371 2.988 1.00 0.00 C ATOM 1272 CZ PHE A 88 -1.736 -4.662 2.613 1.00 0.00 C ATOM 0 H PHE A 88 0.981 0.327 -1.529 1.00 0.00 H new ATOM 0 HA PHE A 88 1.156 -1.373 0.905 1.00 0.00 H new ATOM 0 HB2 PHE A 88 -1.292 -0.410 0.448 1.00 0.00 H new ATOM 0 HB3 PHE A 88 -1.272 -1.481 -0.939 1.00 0.00 H new ATOM 0 HD1 PHE A 88 -0.251 -3.936 -0.362 1.00 0.00 H new ATOM 0 HD2 PHE A 88 -2.135 -1.288 2.444 1.00 0.00 H new ATOM 0 HE1 PHE A 88 -0.759 -5.862 1.116 1.00 0.00 H new ATOM 0 HE2 PHE A 88 -2.644 -3.213 3.921 1.00 0.00 H new ATOM 0 HZ PHE A 88 -1.960 -5.501 3.255 1.00 0.00 H new ATOM 1282 N CYS A 89 2.443 -2.600 -0.874 1.00 0.00 N ATOM 1283 CA CYS A 89 3.053 -3.518 -1.874 1.00 0.00 C ATOM 1284 C CYS A 89 3.100 -4.949 -1.335 1.00 0.00 C ATOM 1285 O CYS A 89 3.746 -5.233 -0.345 1.00 0.00 O ATOM 1286 CB CYS A 89 4.466 -2.979 -2.100 1.00 0.00 C ATOM 1287 SG CYS A 89 5.345 -2.892 -0.521 1.00 0.00 S ATOM 0 H CYS A 89 3.019 -2.396 -0.057 1.00 0.00 H new ATOM 0 HA CYS A 89 2.478 -3.554 -2.799 1.00 0.00 H new ATOM 0 HB2 CYS A 89 5.006 -3.625 -2.793 1.00 0.00 H new ATOM 0 HB3 CYS A 89 4.420 -1.990 -2.557 1.00 0.00 H new ATOM 1292 N SER A 90 2.417 -5.849 -1.985 1.00 0.00 N ATOM 1293 CA SER A 90 2.414 -7.266 -1.518 1.00 0.00 C ATOM 1294 C SER A 90 1.908 -8.188 -2.632 1.00 0.00 C ATOM 1295 O SER A 90 0.718 -8.448 -2.663 1.00 0.00 O ATOM 1296 CB SER A 90 1.457 -7.288 -0.328 1.00 0.00 C ATOM 1297 OG SER A 90 2.204 -7.205 0.878 1.00 0.00 O ATOM 1298 OXT SER A 90 2.722 -8.616 -3.434 1.00 0.00 O ATOM 0 H SER A 90 1.860 -5.666 -2.820 1.00 0.00 H new ATOM 0 HA SER A 90 3.410 -7.614 -1.246 1.00 0.00 H new ATOM 0 HB2 SER A 90 0.758 -6.455 -0.394 1.00 0.00 H new ATOM 0 HB3 SER A 90 0.865 -8.203 -0.340 1.00 0.00 H new ATOM 0 HG SER A 90 2.898 -6.519 0.786 1.00 0.00 H new