USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 263 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.227 USER MOD Single : A 6 THR OG1 : rot -102:sc= 1.3 USER MOD Single : A 12 GLN : amide:sc= -0.107 K(o=-0.11,f=-1) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0727) USER MOD Single : A 20 THR OG1 : rot 81:sc= 0.342 USER MOD Single : A 21 THR OG1 : rot -120:sc= 0.0235 USER MOD Single : A 25 THR OG1 : rot -152:sc= 0.0805 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= -0.708 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -53:sc= 0.175 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 12.451 9.053 -5.119 1.00 0.00 N ATOM 43 CA CYS A 4 12.011 7.879 -5.864 1.00 0.00 C ATOM 44 C CYS A 4 10.711 7.326 -5.289 1.00 0.00 C ATOM 45 O CYS A 4 9.824 6.900 -6.030 1.00 0.00 O ATOM 46 CB CYS A 4 13.094 6.798 -5.842 1.00 0.00 C ATOM 47 SG CYS A 4 13.331 5.951 -7.438 1.00 0.00 S ATOM 0 HA CYS A 4 11.831 8.181 -6.896 1.00 0.00 H new ATOM 0 HB2 CYS A 4 14.038 7.251 -5.539 1.00 0.00 H new ATOM 0 HB3 CYS A 4 12.838 6.058 -5.084 1.00 0.00 H new ATOM 52 N THR A 5 10.606 7.336 -3.966 1.00 0.00 N ATOM 53 CA THR A 5 9.416 6.836 -3.287 1.00 0.00 C ATOM 54 C THR A 5 9.209 5.352 -3.572 1.00 0.00 C ATOM 55 O THR A 5 9.002 4.952 -4.718 1.00 0.00 O ATOM 56 CB THR A 5 8.182 7.628 -3.725 1.00 0.00 C ATOM 57 OG1 THR A 5 8.553 8.905 -4.211 1.00 0.00 O ATOM 58 CG2 THR A 5 7.177 7.834 -2.612 1.00 0.00 C ATOM 0 H THR A 5 11.332 7.686 -3.340 1.00 0.00 H new ATOM 0 HA THR A 5 9.560 6.965 -2.214 1.00 0.00 H new ATOM 0 HB THR A 5 7.716 7.028 -4.507 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.751 9.395 -4.488 1.00 0.00 H new ATOM 0 HG21 THR A 5 6.327 8.402 -2.990 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.833 6.866 -2.248 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.646 8.383 -1.795 1.00 0.00 H new ATOM 66 N THR A 6 9.267 4.539 -2.522 1.00 0.00 N ATOM 67 CA THR A 6 9.086 3.099 -2.659 1.00 0.00 C ATOM 68 C THR A 6 8.430 2.512 -1.413 1.00 0.00 C ATOM 69 O THR A 6 8.539 3.069 -0.321 1.00 0.00 O ATOM 70 CB THR A 6 10.432 2.416 -2.910 1.00 0.00 C ATOM 71 OG1 THR A 6 11.093 3.002 -4.017 1.00 0.00 O ATOM 72 CG2 THR A 6 10.309 0.933 -3.181 1.00 0.00 C ATOM 0 H THR A 6 9.438 4.853 -1.567 1.00 0.00 H new ATOM 0 HA THR A 6 8.431 2.920 -3.512 1.00 0.00 H new ATOM 0 HB THR A 6 11.002 2.555 -1.991 1.00 0.00 H new ATOM 0 HG1 THR A 6 10.995 2.422 -4.801 1.00 0.00 H new ATOM 0 HG21 THR A 6 11.299 0.511 -3.350 1.00 0.00 H new ATOM 0 HG22 THR A 6 9.848 0.443 -2.323 1.00 0.00 H new ATOM 0 HG23 THR A 6 9.691 0.775 -4.065 1.00 0.00 H new ATOM 80 N GLY A 7 7.747 1.385 -1.585 1.00 0.00 N ATOM 81 CA GLY A 7 7.083 0.742 -0.467 1.00 0.00 C ATOM 82 C GLY A 7 6.156 -0.376 -0.906 1.00 0.00 C ATOM 83 O GLY A 7 6.100 -0.709 -2.090 1.00 0.00 O ATOM 0 H GLY A 7 7.642 0.906 -2.479 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.833 0.341 0.215 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.512 1.486 0.089 1.00 0.00 H new ATOM 87 N PRO A 8 5.408 -0.980 0.033 1.00 0.00 N ATOM 88 CA PRO A 8 4.478 -2.071 -0.278 1.00 0.00 C ATOM 89 C PRO A 8 3.517 -1.709 -1.405 1.00 0.00 C ATOM 90 O PRO A 8 3.291 -2.501 -2.319 1.00 0.00 O ATOM 91 CB PRO A 8 3.713 -2.272 1.033 1.00 0.00 C ATOM 92 CG PRO A 8 4.637 -1.778 2.091 1.00 0.00 C ATOM 93 CD PRO A 8 5.410 -0.647 1.470 1.00 0.00 C ATOM 0 HA PRO A 8 4.999 -2.964 -0.624 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.776 -1.715 1.034 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.460 -3.321 1.187 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.083 -1.438 2.966 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.306 -2.571 2.426 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.936 0.316 1.660 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.423 -0.587 1.867 1.00 0.00 H new ATOM 101 N CYS A 9 2.955 -0.507 -1.334 1.00 0.00 N ATOM 102 CA CYS A 9 2.018 -0.040 -2.349 1.00 0.00 C ATOM 103 C CYS A 9 2.724 0.838 -3.378 1.00 0.00 C ATOM 104 O CYS A 9 2.178 1.844 -3.830 1.00 0.00 O ATOM 105 CB CYS A 9 0.873 0.738 -1.697 1.00 0.00 C ATOM 106 SG CYS A 9 -0.696 0.665 -2.620 1.00 0.00 S ATOM 0 H CYS A 9 3.132 0.161 -0.584 1.00 0.00 H new ATOM 0 HA CYS A 9 1.610 -0.912 -2.860 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.709 0.349 -0.692 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.171 1.781 -1.590 1.00 0.00 H new ATOM 111 N CYS A 10 3.941 0.449 -3.744 1.00 0.00 N ATOM 112 CA CYS A 10 4.722 1.200 -4.719 1.00 0.00 C ATOM 113 C CYS A 10 5.552 0.262 -5.591 1.00 0.00 C ATOM 114 O CYS A 10 6.415 -0.461 -5.094 1.00 0.00 O ATOM 115 CB CYS A 10 5.639 2.199 -4.010 1.00 0.00 C ATOM 116 SG CYS A 10 4.858 3.809 -3.664 1.00 0.00 S ATOM 0 H CYS A 10 4.407 -0.382 -3.380 1.00 0.00 H new ATOM 0 HA CYS A 10 4.028 1.745 -5.360 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.977 1.762 -3.071 1.00 0.00 H new ATOM 0 HB3 CYS A 10 6.525 2.361 -4.624 1.00 0.00 H new ATOM 121 N ARG A 11 5.284 0.281 -6.892 1.00 0.00 N ATOM 122 CA ARG A 11 6.006 -0.568 -7.833 1.00 0.00 C ATOM 123 C ARG A 11 7.386 0.008 -8.135 1.00 0.00 C ATOM 124 O ARG A 11 7.517 0.960 -8.904 1.00 0.00 O ATOM 125 CB ARG A 11 5.209 -0.721 -9.130 1.00 0.00 C ATOM 126 CG ARG A 11 4.275 -1.920 -9.131 1.00 0.00 C ATOM 127 CD ARG A 11 4.906 -3.118 -9.822 1.00 0.00 C ATOM 128 NE ARG A 11 5.148 -2.866 -11.241 1.00 0.00 N ATOM 129 CZ ARG A 11 5.448 -3.818 -12.122 1.00 0.00 C ATOM 130 NH1 ARG A 11 5.543 -5.084 -11.735 1.00 0.00 N ATOM 131 NH2 ARG A 11 5.653 -3.503 -13.394 1.00 0.00 N ATOM 0 H ARG A 11 4.573 0.874 -7.319 1.00 0.00 H new ATOM 0 HA ARG A 11 6.133 -1.549 -7.376 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.625 0.184 -9.297 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.904 -0.811 -9.965 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.019 -2.184 -8.105 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.344 -1.657 -9.634 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.848 -3.365 -9.332 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.253 -3.984 -9.714 1.00 0.00 H new ATOM 0 HE ARG A 11 5.083 -1.905 -11.576 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.386 -5.332 -10.758 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.773 -5.809 -12.414 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.581 -2.532 -13.697 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.883 -4.232 -14.069 1.00 0.00 H new ATOM 145 N GLN A 12 8.412 -0.578 -7.525 1.00 0.00 N ATOM 146 CA GLN A 12 9.785 -0.125 -7.726 1.00 0.00 C ATOM 147 C GLN A 12 9.972 1.298 -7.208 1.00 0.00 C ATOM 148 O GLN A 12 10.490 1.507 -6.112 1.00 0.00 O ATOM 149 CB GLN A 12 10.160 -0.201 -9.209 1.00 0.00 C ATOM 150 CG GLN A 12 10.860 -1.495 -9.593 1.00 0.00 C ATOM 151 CD GLN A 12 10.399 -2.031 -10.934 1.00 0.00 C ATOM 152 OE1 GLN A 12 9.871 -1.290 -11.764 1.00 0.00 O ATOM 153 NE2 GLN A 12 10.596 -3.326 -11.153 1.00 0.00 N ATOM 0 H GLN A 12 8.319 -1.368 -6.887 1.00 0.00 H new ATOM 0 HA GLN A 12 10.444 -0.784 -7.161 1.00 0.00 H new ATOM 0 HB2 GLN A 12 9.257 -0.094 -9.810 1.00 0.00 H new ATOM 0 HB3 GLN A 12 10.808 0.640 -9.455 1.00 0.00 H new ATOM 0 HG2 GLN A 12 11.936 -1.326 -9.624 1.00 0.00 H new ATOM 0 HG3 GLN A 12 10.677 -2.245 -8.824 1.00 0.00 H new ATOM 0 HE21 GLN A 12 11.037 -3.903 -10.437 1.00 0.00 H new ATOM 0 HE22 GLN A 12 10.306 -3.744 -12.037 1.00 0.00 H new ATOM 162 N CYS A 13 9.546 2.270 -8.005 1.00 0.00 N ATOM 163 CA CYS A 13 9.665 3.674 -7.629 1.00 0.00 C ATOM 164 C CYS A 13 8.438 4.463 -8.075 1.00 0.00 C ATOM 165 O CYS A 13 8.531 5.648 -8.394 1.00 0.00 O ATOM 166 CB CYS A 13 10.928 4.283 -8.243 1.00 0.00 C ATOM 167 SG CYS A 13 12.403 4.164 -7.180 1.00 0.00 S ATOM 0 H CYS A 13 9.115 2.112 -8.916 1.00 0.00 H new ATOM 0 HA CYS A 13 9.734 3.728 -6.543 1.00 0.00 H new ATOM 0 HB2 CYS A 13 11.135 3.785 -9.190 1.00 0.00 H new ATOM 0 HB3 CYS A 13 10.740 5.333 -8.469 1.00 0.00 H new ATOM 172 N LYS A 14 7.288 3.797 -8.093 1.00 0.00 N ATOM 173 CA LYS A 14 6.041 4.435 -8.499 1.00 0.00 C ATOM 174 C LYS A 14 4.954 4.221 -7.451 1.00 0.00 C ATOM 175 O LYS A 14 5.011 3.273 -6.668 1.00 0.00 O ATOM 176 CB LYS A 14 5.578 3.884 -9.850 1.00 0.00 C ATOM 177 CG LYS A 14 4.727 4.861 -10.645 1.00 0.00 C ATOM 178 CD LYS A 14 3.244 4.588 -10.457 1.00 0.00 C ATOM 179 CE LYS A 14 2.449 4.950 -11.702 1.00 0.00 C ATOM 180 NZ LYS A 14 1.313 4.014 -11.927 1.00 0.00 N ATOM 0 H LYS A 14 7.194 2.816 -7.831 1.00 0.00 H new ATOM 0 HA LYS A 14 6.224 5.505 -8.594 1.00 0.00 H new ATOM 0 HB2 LYS A 14 6.452 3.612 -10.441 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.008 2.970 -9.684 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.953 5.880 -10.332 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.980 4.789 -11.703 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.094 3.534 -10.222 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.872 5.161 -9.607 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.068 5.967 -11.607 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.108 4.937 -12.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.796 4.295 -12.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.678 3.047 -12.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.670 4.045 -11.110 1.00 0.00 H new ATOM 194 N LEU A 15 3.965 5.109 -7.441 1.00 0.00 N ATOM 195 CA LEU A 15 2.865 5.017 -6.489 1.00 0.00 C ATOM 196 C LEU A 15 1.630 4.405 -7.141 1.00 0.00 C ATOM 197 O LEU A 15 1.165 4.877 -8.179 1.00 0.00 O ATOM 198 CB LEU A 15 2.529 6.402 -5.931 1.00 0.00 C ATOM 199 CG LEU A 15 2.101 6.422 -4.463 1.00 0.00 C ATOM 200 CD1 LEU A 15 1.757 7.837 -4.026 1.00 0.00 C ATOM 201 CD2 LEU A 15 0.918 5.491 -4.241 1.00 0.00 C ATOM 0 H LEU A 15 3.903 5.900 -8.082 1.00 0.00 H new ATOM 0 HA LEU A 15 3.179 4.369 -5.671 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.401 7.045 -6.048 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.730 6.835 -6.533 1.00 0.00 H new ATOM 0 HG LEU A 15 2.935 6.070 -3.856 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.455 7.831 -2.979 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.630 8.478 -4.148 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.939 8.218 -4.638 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.626 5.517 -3.191 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.080 5.814 -4.859 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.199 4.474 -4.514 1.00 0.00 H new ATOM 213 N LYS A 16 1.102 3.352 -6.526 1.00 0.00 N ATOM 214 CA LYS A 16 -0.080 2.676 -7.046 1.00 0.00 C ATOM 215 C LYS A 16 -1.274 3.627 -7.098 1.00 0.00 C ATOM 216 O LYS A 16 -1.322 4.616 -6.367 1.00 0.00 O ATOM 217 CB LYS A 16 -0.419 1.459 -6.183 1.00 0.00 C ATOM 218 CG LYS A 16 0.210 0.167 -6.678 1.00 0.00 C ATOM 219 CD LYS A 16 1.494 -0.150 -5.929 1.00 0.00 C ATOM 220 CE LYS A 16 2.274 -1.265 -6.608 1.00 0.00 C ATOM 221 NZ LYS A 16 1.462 -2.505 -6.747 1.00 0.00 N ATOM 0 H LYS A 16 1.474 2.948 -5.666 1.00 0.00 H new ATOM 0 HA LYS A 16 0.140 2.343 -8.060 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.089 1.646 -5.161 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.502 1.337 -6.151 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.497 -0.654 -6.554 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.420 0.249 -7.744 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.113 0.745 -5.871 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.257 -0.441 -4.906 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.600 -0.932 -7.593 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.173 -1.482 -6.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.066 -3.279 -7.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.059 -2.762 -5.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.692 -2.341 -7.427 1.00 0.00 H new ATOM 235 N PRO A 17 -2.257 3.338 -7.968 1.00 0.00 N ATOM 236 CA PRO A 17 -3.454 4.173 -8.111 1.00 0.00 C ATOM 237 C PRO A 17 -4.367 4.090 -6.892 1.00 0.00 C ATOM 238 O PRO A 17 -4.505 3.033 -6.278 1.00 0.00 O ATOM 239 CB PRO A 17 -4.151 3.589 -9.342 1.00 0.00 C ATOM 240 CG PRO A 17 -3.688 2.175 -9.404 1.00 0.00 C ATOM 241 CD PRO A 17 -2.280 2.177 -8.877 1.00 0.00 C ATOM 0 HA PRO A 17 -3.204 5.230 -8.208 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.235 3.647 -9.248 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.880 4.134 -10.246 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.328 1.528 -8.804 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.722 1.798 -10.426 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -2.046 1.251 -8.352 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.550 2.281 -9.680 1.00 0.00 H new ATOM 249 N ALA A 18 -4.989 5.213 -6.549 1.00 0.00 N ATOM 250 CA ALA A 18 -5.889 5.269 -5.403 1.00 0.00 C ATOM 251 C ALA A 18 -7.047 4.290 -5.567 1.00 0.00 C ATOM 252 O ALA A 18 -7.917 4.478 -6.417 1.00 0.00 O ATOM 253 CB ALA A 18 -6.415 6.683 -5.214 1.00 0.00 C ATOM 0 H ALA A 18 -4.886 6.097 -7.048 1.00 0.00 H new ATOM 0 HA ALA A 18 -5.326 4.981 -4.515 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.086 6.710 -4.355 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.580 7.362 -5.044 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.957 6.992 -6.108 1.00 0.00 H new ATOM 259 N GLY A 19 -7.051 3.243 -4.747 1.00 0.00 N ATOM 260 CA GLY A 19 -8.106 2.250 -4.818 1.00 0.00 C ATOM 261 C GLY A 19 -7.575 0.832 -4.738 1.00 0.00 C ATOM 262 O GLY A 19 -8.267 -0.072 -4.270 1.00 0.00 O ATOM 0 H GLY A 19 -6.342 3.065 -4.035 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.812 2.416 -4.005 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.657 2.376 -5.750 1.00 0.00 H new ATOM 266 N THR A 20 -6.342 0.638 -5.195 1.00 0.00 N ATOM 267 CA THR A 20 -5.718 -0.680 -5.173 1.00 0.00 C ATOM 268 C THR A 20 -5.539 -1.174 -3.742 1.00 0.00 C ATOM 269 O THR A 20 -5.770 -0.433 -2.785 1.00 0.00 O ATOM 270 CB THR A 20 -4.364 -0.637 -5.883 1.00 0.00 C ATOM 271 OG1 THR A 20 -4.313 0.440 -6.802 1.00 0.00 O ATOM 272 CG2 THR A 20 -4.046 -1.906 -6.644 1.00 0.00 C ATOM 0 H THR A 20 -5.756 1.376 -5.585 1.00 0.00 H new ATOM 0 HA THR A 20 -6.375 -1.374 -5.698 1.00 0.00 H new ATOM 0 HB THR A 20 -3.626 -0.514 -5.090 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.109 1.270 -6.322 1.00 0.00 H new ATOM 0 HG21 THR A 20 -3.072 -1.808 -7.124 1.00 0.00 H new ATOM 0 HG22 THR A 20 -4.027 -2.749 -5.954 1.00 0.00 H new ATOM 0 HG23 THR A 20 -4.809 -2.076 -7.404 1.00 0.00 H new ATOM 280 N THR A 21 -5.127 -2.429 -3.601 1.00 0.00 N ATOM 281 CA THR A 21 -4.917 -3.023 -2.286 1.00 0.00 C ATOM 282 C THR A 21 -3.508 -2.737 -1.779 1.00 0.00 C ATOM 283 O THR A 21 -2.683 -2.170 -2.495 1.00 0.00 O ATOM 284 CB THR A 21 -5.157 -4.532 -2.340 1.00 0.00 C ATOM 285 OG1 THR A 21 -4.577 -5.090 -3.506 1.00 0.00 O ATOM 286 CG2 THR A 21 -6.623 -4.907 -2.332 1.00 0.00 C ATOM 0 H THR A 21 -4.932 -3.055 -4.382 1.00 0.00 H new ATOM 0 HA THR A 21 -5.630 -2.575 -1.594 1.00 0.00 H new ATOM 0 HB THR A 21 -4.693 -4.930 -1.438 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.275 -5.516 -4.047 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.721 -5.992 -2.372 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.089 -4.534 -1.420 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.116 -4.466 -3.198 1.00 0.00 H new ATOM 294 N CYS A 22 -3.238 -3.135 -0.539 1.00 0.00 N ATOM 295 CA CYS A 22 -1.928 -2.922 0.064 1.00 0.00 C ATOM 296 C CYS A 22 -1.393 -4.214 0.674 1.00 0.00 C ATOM 297 O CYS A 22 -0.232 -4.571 0.478 1.00 0.00 O ATOM 298 CB CYS A 22 -2.007 -1.833 1.135 1.00 0.00 C ATOM 299 SG CYS A 22 -0.412 -1.457 1.933 1.00 0.00 S ATOM 0 H CYS A 22 -3.909 -3.607 0.067 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.243 -2.601 -0.720 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.399 -0.922 0.683 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.720 -2.141 1.900 1.00 0.00 H new ATOM 304 N TRP A 23 -2.249 -4.910 1.415 1.00 0.00 N ATOM 305 CA TRP A 23 -1.863 -6.163 2.054 1.00 0.00 C ATOM 306 C TRP A 23 -2.903 -7.248 1.797 1.00 0.00 C ATOM 307 O TRP A 23 -3.878 -7.375 2.537 1.00 0.00 O ATOM 308 CB TRP A 23 -1.685 -5.957 3.560 1.00 0.00 C ATOM 309 CG TRP A 23 -0.871 -7.032 4.213 1.00 0.00 C ATOM 310 CD1 TRP A 23 0.388 -7.432 3.868 1.00 0.00 C ATOM 311 CD2 TRP A 23 -1.260 -7.845 5.326 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.806 -8.444 4.697 1.00 0.00 N ATOM 313 CE2 TRP A 23 -0.188 -8.716 5.601 1.00 0.00 C ATOM 314 CE3 TRP A 23 -2.410 -7.922 6.117 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -0.233 -9.650 6.633 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -2.453 -8.849 7.141 1.00 0.00 C ATOM 317 CH2 TRP A 23 -1.371 -9.702 7.391 1.00 0.00 C ATOM 0 H TRP A 23 -3.214 -4.628 1.588 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.915 -6.485 1.623 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.207 -4.993 3.734 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.666 -5.916 4.033 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.970 -7.013 3.061 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.709 -8.916 4.648 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.250 -7.269 5.931 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.600 -10.309 6.828 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -3.336 -8.917 7.759 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -1.436 -10.416 8.199 1.00 0.00 H new ATOM 328 N ARG A 24 -2.689 -8.028 0.742 1.00 0.00 N ATOM 329 CA ARG A 24 -3.608 -9.103 0.387 1.00 0.00 C ATOM 330 C ARG A 24 -3.215 -10.405 1.078 1.00 0.00 C ATOM 331 O ARG A 24 -2.180 -10.996 0.768 1.00 0.00 O ATOM 332 CB ARG A 24 -3.630 -9.303 -1.129 1.00 0.00 C ATOM 333 CG ARG A 24 -3.850 -8.017 -1.909 1.00 0.00 C ATOM 334 CD ARG A 24 -4.550 -8.278 -3.234 1.00 0.00 C ATOM 335 NE ARG A 24 -3.659 -8.076 -4.374 1.00 0.00 N ATOM 336 CZ ARG A 24 -2.764 -8.972 -4.784 1.00 0.00 C ATOM 337 NH1 ARG A 24 -2.637 -10.132 -4.152 1.00 0.00 N ATOM 338 NH2 ARG A 24 -1.993 -8.707 -5.830 1.00 0.00 N ATOM 0 H ARG A 24 -1.887 -7.935 0.118 1.00 0.00 H new ATOM 0 HA ARG A 24 -4.606 -8.821 0.724 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.687 -9.751 -1.442 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.419 -10.011 -1.382 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.446 -7.326 -1.312 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.890 -7.534 -2.093 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.930 -9.299 -3.248 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.411 -7.616 -3.325 1.00 0.00 H new ATOM 0 HE ARG A 24 -3.727 -7.196 -4.886 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.227 -10.341 -3.347 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -1.949 -10.814 -4.471 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -2.086 -7.817 -6.320 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -1.307 -9.393 -6.145 1.00 0.00 H new ATOM 352 N THR A 25 -4.047 -10.847 2.015 1.00 0.00 N ATOM 353 CA THR A 25 -3.787 -12.079 2.749 1.00 0.00 C ATOM 354 C THR A 25 -5.088 -12.705 3.240 1.00 0.00 C ATOM 355 O THR A 25 -6.177 -12.283 2.851 1.00 0.00 O ATOM 356 CB THR A 25 -2.861 -11.805 3.935 1.00 0.00 C ATOM 357 OG1 THR A 25 -3.549 -11.109 4.959 1.00 0.00 O ATOM 358 CG2 THR A 25 -1.641 -10.988 3.565 1.00 0.00 C ATOM 0 H THR A 25 -4.907 -10.370 2.284 1.00 0.00 H new ATOM 0 HA THR A 25 -3.300 -12.780 2.071 1.00 0.00 H new ATOM 0 HB THR A 25 -2.532 -12.786 4.277 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.912 -10.572 5.475 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.027 -10.830 4.451 1.00 0.00 H new ATOM 0 HG22 THR A 25 -1.061 -11.521 2.812 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.956 -10.024 3.165 1.00 0.00 H new ATOM 366 N SER A 26 -4.968 -13.714 4.097 1.00 0.00 N ATOM 367 CA SER A 26 -6.135 -14.398 4.641 1.00 0.00 C ATOM 368 C SER A 26 -6.326 -14.058 6.116 1.00 0.00 C ATOM 369 O SER A 26 -6.178 -14.915 6.988 1.00 0.00 O ATOM 370 CB SER A 26 -5.991 -15.912 4.467 1.00 0.00 C ATOM 371 OG SER A 26 -5.512 -16.233 3.173 1.00 0.00 O ATOM 0 H SER A 26 -4.074 -14.076 4.430 1.00 0.00 H new ATOM 0 HA SER A 26 -7.014 -14.059 4.093 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.307 -16.304 5.219 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.955 -16.393 4.631 1.00 0.00 H new ATOM 0 HG SER A 26 -5.427 -17.206 3.088 1.00 0.00 H new ATOM 377 N VAL A 27 -6.655 -12.800 6.389 1.00 0.00 N ATOM 378 CA VAL A 27 -6.867 -12.344 7.758 1.00 0.00 C ATOM 379 C VAL A 27 -7.271 -10.874 7.791 1.00 0.00 C ATOM 380 O VAL A 27 -8.120 -10.470 8.586 1.00 0.00 O ATOM 381 CB VAL A 27 -5.603 -12.544 8.618 1.00 0.00 C ATOM 382 CG1 VAL A 27 -4.441 -11.734 8.063 1.00 0.00 C ATOM 383 CG2 VAL A 27 -5.878 -12.172 10.068 1.00 0.00 C ATOM 0 H VAL A 27 -6.781 -12.078 5.680 1.00 0.00 H new ATOM 0 HA VAL A 27 -7.675 -12.946 8.173 1.00 0.00 H new ATOM 0 HB VAL A 27 -5.328 -13.598 8.583 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -3.559 -11.890 8.685 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.228 -12.055 7.044 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -4.702 -10.676 8.063 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.974 -12.320 10.659 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.181 -11.127 10.124 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -6.676 -12.803 10.461 1.00 0.00 H new ATOM 387 N SER A 28 -6.655 -10.079 6.924 1.00 0.00 N ATOM 388 CA SER A 28 -6.948 -8.653 6.852 1.00 0.00 C ATOM 389 C SER A 28 -6.694 -8.115 5.447 1.00 0.00 C ATOM 390 O SER A 28 -5.853 -8.637 4.715 1.00 0.00 O ATOM 391 CB SER A 28 -6.098 -7.884 7.865 1.00 0.00 C ATOM 392 OG SER A 28 -5.679 -8.728 8.924 1.00 0.00 O ATOM 0 H SER A 28 -5.949 -10.398 6.261 1.00 0.00 H new ATOM 0 HA SER A 28 -8.002 -8.513 7.091 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.226 -7.461 7.366 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.672 -7.049 8.267 1.00 0.00 H new ATOM 0 HG SER A 28 -5.136 -8.213 9.557 1.00 0.00 H new ATOM 398 N SER A 29 -7.427 -7.070 5.078 1.00 0.00 N ATOM 399 CA SER A 29 -7.281 -6.462 3.760 1.00 0.00 C ATOM 400 C SER A 29 -7.202 -4.942 3.868 1.00 0.00 C ATOM 401 O SER A 29 -8.153 -4.290 4.299 1.00 0.00 O ATOM 402 CB SER A 29 -8.451 -6.860 2.859 1.00 0.00 C ATOM 403 OG SER A 29 -8.833 -8.206 3.084 1.00 0.00 O ATOM 0 H SER A 29 -8.128 -6.627 5.672 1.00 0.00 H new ATOM 0 HA SER A 29 -6.353 -6.826 3.320 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.299 -6.202 3.047 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.171 -6.728 1.814 1.00 0.00 H new ATOM 0 HG SER A 29 -9.584 -8.435 2.497 1.00 0.00 H new ATOM 409 N HIS A 30 -6.061 -4.385 3.474 1.00 0.00 N ATOM 410 CA HIS A 30 -5.858 -2.942 3.527 1.00 0.00 C ATOM 411 C HIS A 30 -6.130 -2.304 2.168 1.00 0.00 C ATOM 412 O HIS A 30 -6.385 -3.000 1.185 1.00 0.00 O ATOM 413 CB HIS A 30 -4.430 -2.623 3.975 1.00 0.00 C ATOM 414 CG HIS A 30 -4.221 -2.767 5.451 1.00 0.00 C ATOM 415 ND1 HIS A 30 -3.187 -2.155 6.128 1.00 0.00 N ATOM 416 CD2 HIS A 30 -4.920 -3.458 6.382 1.00 0.00 C ATOM 417 CE1 HIS A 30 -3.259 -2.464 7.410 1.00 0.00 C ATOM 418 NE2 HIS A 30 -4.302 -3.252 7.591 1.00 0.00 N ATOM 0 H HIS A 30 -5.264 -4.911 3.115 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.560 -2.528 4.251 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.738 -3.283 3.452 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.184 -1.603 3.679 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.800 -4.059 6.207 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.580 -2.129 8.180 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -4.601 -3.644 8.484 1.00 0.00 H new ATOM 427 N TYR A 31 -6.074 -0.977 2.121 1.00 0.00 N ATOM 428 CA TYR A 31 -6.315 -0.246 0.883 1.00 0.00 C ATOM 429 C TYR A 31 -5.264 0.841 0.680 1.00 0.00 C ATOM 430 O TYR A 31 -4.596 1.257 1.627 1.00 0.00 O ATOM 431 CB TYR A 31 -7.712 0.377 0.897 1.00 0.00 C ATOM 432 CG TYR A 31 -8.823 -0.621 0.657 1.00 0.00 C ATOM 433 CD1 TYR A 31 -9.764 -0.892 1.642 1.00 0.00 C ATOM 434 CD2 TYR A 31 -8.929 -1.293 -0.554 1.00 0.00 C ATOM 435 CE1 TYR A 31 -10.781 -1.803 1.427 1.00 0.00 C ATOM 436 CE2 TYR A 31 -9.943 -2.205 -0.777 1.00 0.00 C ATOM 437 CZ TYR A 31 -10.865 -2.457 0.216 1.00 0.00 C ATOM 438 OH TYR A 31 -11.876 -3.365 -0.003 1.00 0.00 O ATOM 0 H TYR A 31 -5.864 -0.386 2.926 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.248 -0.952 0.055 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.874 0.864 1.859 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -7.762 1.154 0.134 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -9.700 -0.382 2.592 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.207 -1.100 -1.334 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -11.506 -2.001 2.203 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.013 -2.718 -1.725 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.793 -3.736 -0.906 1.00 0.00 H new ATOM 448 N CYS A 32 -5.123 1.296 -0.560 1.00 0.00 N ATOM 449 CA CYS A 32 -4.153 2.335 -0.888 1.00 0.00 C ATOM 450 C CYS A 32 -4.840 3.687 -1.056 1.00 0.00 C ATOM 451 O CYS A 32 -5.951 3.769 -1.579 1.00 0.00 O ATOM 452 CB CYS A 32 -3.397 1.971 -2.167 1.00 0.00 C ATOM 453 SG CYS A 32 -1.627 2.402 -2.131 1.00 0.00 S ATOM 0 H CYS A 32 -5.668 0.962 -1.355 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.444 2.408 -0.064 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.496 0.900 -2.343 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.866 2.477 -3.011 1.00 0.00 H new ATOM 458 N THR A 33 -4.170 4.744 -0.609 1.00 0.00 N ATOM 459 CA THR A 33 -4.716 6.093 -0.711 1.00 0.00 C ATOM 460 C THR A 33 -4.190 6.801 -1.955 1.00 0.00 C ATOM 461 O THR A 33 -4.902 7.586 -2.582 1.00 0.00 O ATOM 462 CB THR A 33 -4.364 6.903 0.538 1.00 0.00 C ATOM 463 OG1 THR A 33 -4.963 8.186 0.489 1.00 0.00 O ATOM 464 CG2 THR A 33 -2.875 7.098 0.725 1.00 0.00 C ATOM 0 H THR A 33 -3.249 4.693 -0.173 1.00 0.00 H new ATOM 0 HA THR A 33 -5.800 6.014 -0.792 1.00 0.00 H new ATOM 0 HB THR A 33 -4.746 6.321 1.377 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.727 8.688 1.297 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.695 7.680 1.629 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.389 6.126 0.817 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.467 7.628 -0.135 1.00 0.00 H new ATOM 472 N GLY A 34 -2.941 6.517 -2.307 1.00 0.00 N ATOM 473 CA GLY A 34 -2.341 7.135 -3.475 1.00 0.00 C ATOM 474 C GLY A 34 -1.665 8.453 -3.152 1.00 0.00 C ATOM 475 O GLY A 34 -1.566 9.334 -4.007 1.00 0.00 O ATOM 0 H GLY A 34 -2.333 5.870 -1.805 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.610 6.452 -3.908 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.110 7.300 -4.230 1.00 0.00 H new ATOM 479 N ARG A 35 -1.198 8.589 -1.915 1.00 0.00 N ATOM 480 CA ARG A 35 -0.528 9.809 -1.481 1.00 0.00 C ATOM 481 C ARG A 35 0.963 9.564 -1.269 1.00 0.00 C ATOM 482 O ARG A 35 1.787 10.448 -1.504 1.00 0.00 O ATOM 483 CB ARG A 35 -1.159 10.330 -0.188 1.00 0.00 C ATOM 484 CG ARG A 35 -0.815 11.779 0.115 1.00 0.00 C ATOM 485 CD ARG A 35 -1.697 12.342 1.218 1.00 0.00 C ATOM 486 NE ARG A 35 -2.986 12.801 0.706 1.00 0.00 N ATOM 487 CZ ARG A 35 -3.138 13.879 -0.060 1.00 0.00 C ATOM 488 NH1 ARG A 35 -2.086 14.611 -0.405 1.00 0.00 N ATOM 489 NH2 ARG A 35 -4.346 14.227 -0.482 1.00 0.00 N ATOM 0 H ARG A 35 -1.271 7.869 -1.196 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.648 10.558 -2.264 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.242 10.229 -0.256 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.832 9.706 0.644 1.00 0.00 H new ATOM 0 HG2 ARG A 35 0.231 11.851 0.412 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.932 12.378 -0.788 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.860 11.578 1.978 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.184 13.171 1.705 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.818 12.264 0.950 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -1.154 14.349 -0.083 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -2.209 15.436 -0.992 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.158 13.669 -0.220 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.463 15.053 -1.069 1.00 0.00 H new ATOM 503 N SER A 36 1.302 8.358 -0.825 1.00 0.00 N ATOM 504 CA SER A 36 2.693 7.996 -0.582 1.00 0.00 C ATOM 505 C SER A 36 2.854 6.482 -0.498 1.00 0.00 C ATOM 506 O SER A 36 1.870 5.747 -0.411 1.00 0.00 O ATOM 507 CB SER A 36 3.194 8.647 0.708 1.00 0.00 C ATOM 508 OG SER A 36 4.600 8.815 0.683 1.00 0.00 O ATOM 0 H SER A 36 0.632 7.615 -0.626 1.00 0.00 H new ATOM 0 HA SER A 36 3.289 8.361 -1.419 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.712 9.615 0.841 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.914 8.031 1.562 1.00 0.00 H new ATOM 0 HG SER A 36 4.894 9.235 1.518 1.00 0.00 H new ATOM 514 N CYS A 37 4.101 6.022 -0.523 1.00 0.00 N ATOM 515 CA CYS A 37 4.390 4.595 -0.448 1.00 0.00 C ATOM 516 C CYS A 37 4.124 4.058 0.955 1.00 0.00 C ATOM 517 O CYS A 37 3.777 2.890 1.127 1.00 0.00 O ATOM 518 CB CYS A 37 5.844 4.327 -0.842 1.00 0.00 C ATOM 519 SG CYS A 37 6.246 4.792 -2.557 1.00 0.00 S ATOM 0 H CYS A 37 4.927 6.617 -0.595 1.00 0.00 H new ATOM 0 HA CYS A 37 3.730 4.079 -1.146 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.500 4.874 -0.165 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.057 3.267 -0.705 1.00 0.00 H new ATOM 524 N GLU A 38 4.289 4.918 1.954 1.00 0.00 N ATOM 525 CA GLU A 38 4.067 4.529 3.342 1.00 0.00 C ATOM 526 C GLU A 38 2.615 4.119 3.566 1.00 0.00 C ATOM 527 O GLU A 38 1.726 4.966 3.649 1.00 0.00 O ATOM 528 CB GLU A 38 4.434 5.680 4.281 1.00 0.00 C ATOM 529 CG GLU A 38 5.922 5.772 4.577 1.00 0.00 C ATOM 530 CD GLU A 38 6.336 4.916 5.758 1.00 0.00 C ATOM 531 OE1 GLU A 38 7.024 3.897 5.541 1.00 0.00 O ATOM 532 OE2 GLU A 38 5.971 5.265 6.901 1.00 0.00 O ATOM 0 H GLU A 38 4.576 5.889 1.829 1.00 0.00 H new ATOM 0 HA GLU A 38 4.706 3.673 3.560 1.00 0.00 H new ATOM 0 HB2 GLU A 38 4.101 6.619 3.839 1.00 0.00 H new ATOM 0 HB3 GLU A 38 3.892 5.560 5.219 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.484 5.464 3.695 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.185 6.811 4.776 1.00 0.00 H new ATOM 539 N CYS A 39 2.383 2.814 3.662 1.00 0.00 N ATOM 540 CA CYS A 39 1.039 2.290 3.876 1.00 0.00 C ATOM 541 C CYS A 39 0.664 2.342 5.356 1.00 0.00 C ATOM 542 O CYS A 39 1.523 2.202 6.227 1.00 0.00 O ATOM 543 CB CYS A 39 0.941 0.853 3.361 1.00 0.00 C ATOM 544 SG CYS A 39 -0.525 0.531 2.328 1.00 0.00 S ATOM 0 H CYS A 39 3.108 2.100 3.595 1.00 0.00 H new ATOM 0 HA CYS A 39 0.339 2.915 3.321 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.837 0.624 2.784 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.928 0.173 4.213 1.00 0.00 H new ATOM 549 N PRO A 40 -0.629 2.545 5.662 1.00 0.00 N ATOM 550 CA PRO A 40 -1.112 2.614 7.045 1.00 0.00 C ATOM 551 C PRO A 40 -0.677 1.408 7.871 1.00 0.00 C ATOM 552 O PRO A 40 -0.086 0.464 7.345 1.00 0.00 O ATOM 553 CB PRO A 40 -2.635 2.635 6.891 1.00 0.00 C ATOM 554 CG PRO A 40 -2.870 3.194 5.531 1.00 0.00 C ATOM 555 CD PRO A 40 -1.721 2.721 4.685 1.00 0.00 C ATOM 0 HA PRO A 40 -0.712 3.480 7.573 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.056 1.634 6.986 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.102 3.252 7.659 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -3.821 2.848 5.126 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -2.912 4.283 5.558 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.956 1.788 4.172 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -1.460 3.450 3.917 1.00 0.00 H new ATOM 563 N SER A 41 -0.973 1.446 9.166 1.00 0.00 N ATOM 564 CA SER A 41 -0.613 0.355 10.064 1.00 0.00 C ATOM 565 C SER A 41 -1.804 -0.060 10.922 1.00 0.00 C ATOM 566 O SER A 41 -1.640 -0.490 12.063 1.00 0.00 O ATOM 567 CB SER A 41 0.555 0.770 10.961 1.00 0.00 C ATOM 568 OG SER A 41 1.167 -0.360 11.559 1.00 0.00 O ATOM 0 H SER A 41 -1.461 2.220 9.617 1.00 0.00 H new ATOM 0 HA SER A 41 -0.311 -0.498 9.456 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.292 1.318 10.373 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.199 1.447 11.737 1.00 0.00 H new ATOM 0 HG SER A 41 0.486 -0.899 12.012 1.00 0.00 H new ATOM 574 N TYR A 42 -3.003 0.073 10.363 1.00 0.00 N ATOM 575 CA TYR A 42 -4.222 -0.289 11.077 1.00 0.00 C ATOM 576 C TYR A 42 -5.263 -0.863 10.119 1.00 0.00 C ATOM 577 O TYR A 42 -5.311 -0.493 8.946 1.00 0.00 O ATOM 578 CB TYR A 42 -4.795 0.931 11.801 1.00 0.00 C ATOM 579 CG TYR A 42 -4.381 1.024 13.252 1.00 0.00 C ATOM 580 CD1 TYR A 42 -5.298 0.799 14.271 1.00 0.00 C ATOM 581 CD2 TYR A 42 -3.074 1.337 13.603 1.00 0.00 C ATOM 582 CE1 TYR A 42 -4.924 0.884 15.599 1.00 0.00 C ATOM 583 CE2 TYR A 42 -2.692 1.423 14.928 1.00 0.00 C ATOM 584 CZ TYR A 42 -3.620 1.196 15.922 1.00 0.00 C ATOM 585 OH TYR A 42 -3.243 1.280 17.243 1.00 0.00 O ATOM 0 H TYR A 42 -3.156 0.428 9.419 1.00 0.00 H new ATOM 0 HA TYR A 42 -3.970 -1.053 11.812 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -4.475 1.834 11.282 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -5.883 0.899 11.744 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -6.320 0.554 14.022 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -2.344 1.516 12.827 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -5.649 0.707 16.380 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -1.671 1.667 15.184 1.00 0.00 H new ATOM 0 HH TYR A 42 -2.291 1.507 17.298 1.00 0.00 H new