USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 197 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.44 (180deg=-0.44) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.118 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 107:sc= 1.2 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -170:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -141:sc= 1.26 (180deg=-0.59) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.451 8.450 -0.247 1.00 0.00 N ATOM 2 CA GLY A 1 5.048 9.450 -1.206 1.00 0.00 C ATOM 3 C GLY A 1 4.773 8.872 -2.582 1.00 0.00 C ATOM 4 O GLY A 1 3.857 9.320 -3.268 1.00 0.00 O ATOM 0 H2 GLY A 1 5.625 8.902 0.673 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.152 9.954 -0.843 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.829 10.206 -1.285 1.00 0.00 H new ATOM 8 N THR A 2 5.564 7.887 -3.002 1.00 0.00 N ATOM 9 CA THR A 2 5.369 7.295 -4.325 1.00 0.00 C ATOM 10 C THR A 2 4.619 5.970 -4.243 1.00 0.00 C ATOM 11 O THR A 2 5.141 5.000 -3.711 1.00 0.00 O ATOM 12 CB THR A 2 6.719 7.079 -5.036 1.00 0.00 C ATOM 13 OG1 THR A 2 7.652 6.465 -4.139 1.00 0.00 O ATOM 14 CG2 THR A 2 7.285 8.398 -5.540 1.00 0.00 C ATOM 0 H THR A 2 6.330 7.488 -2.460 1.00 0.00 H new ATOM 0 HA THR A 2 4.768 7.997 -4.902 1.00 0.00 H new ATOM 0 HB THR A 2 6.552 6.424 -5.892 1.00 0.00 H new ATOM 0 HG1 THR A 2 8.507 6.330 -4.599 1.00 0.00 H new ATOM 0 HG21 THR A 2 8.238 8.218 -6.038 1.00 0.00 H new ATOM 0 HG22 THR A 2 6.586 8.848 -6.245 1.00 0.00 H new ATOM 0 HG23 THR A 2 7.437 9.074 -4.699 1.00 0.00 H new ATOM 22 N PRO A 3 3.384 5.910 -4.775 1.00 0.00 N ATOM 23 CA PRO A 3 2.564 4.689 -4.755 1.00 0.00 C ATOM 24 C PRO A 3 3.329 3.461 -5.242 1.00 0.00 C ATOM 25 O PRO A 3 3.992 3.501 -6.276 1.00 0.00 O ATOM 26 CB PRO A 3 1.420 5.019 -5.712 1.00 0.00 C ATOM 27 CG PRO A 3 1.299 6.501 -5.656 1.00 0.00 C ATOM 28 CD PRO A 3 2.692 7.027 -5.442 1.00 0.00 C ATOM 0 HA PRO A 3 2.238 4.435 -3.746 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.638 4.677 -6.724 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.494 4.534 -5.405 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.873 6.892 -6.580 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.638 6.807 -4.845 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.171 7.290 -6.385 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.691 7.925 -4.824 1.00 0.00 H new ATOM 36 N CYS A 4 3.239 2.373 -4.485 1.00 0.00 N ATOM 37 CA CYS A 4 3.933 1.143 -4.833 1.00 0.00 C ATOM 38 C CYS A 4 3.036 0.254 -5.677 1.00 0.00 C ATOM 39 O CYS A 4 3.378 -0.886 -5.978 1.00 0.00 O ATOM 40 CB CYS A 4 4.347 0.403 -3.556 1.00 0.00 C ATOM 41 SG CYS A 4 5.049 1.492 -2.274 1.00 0.00 S ATOM 0 H CYS A 4 2.691 2.320 -3.626 1.00 0.00 H new ATOM 0 HA CYS A 4 4.824 1.391 -5.410 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.478 -0.112 -3.147 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.080 -0.362 -3.811 1.00 0.00 H new ATOM 46 N GLY A 5 1.865 0.778 -6.031 1.00 0.00 N ATOM 47 CA GLY A 5 0.913 0.011 -6.812 1.00 0.00 C ATOM 48 C GLY A 5 0.129 -0.946 -5.937 1.00 0.00 C ATOM 49 O GLY A 5 -0.990 -1.338 -6.266 1.00 0.00 O ATOM 0 H GLY A 5 1.560 1.721 -5.790 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.227 0.688 -7.320 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.440 -0.548 -7.585 1.00 0.00 H new ATOM 53 N GLU A 6 0.730 -1.308 -4.813 1.00 0.00 N ATOM 54 CA GLU A 6 0.121 -2.211 -3.860 1.00 0.00 C ATOM 55 C GLU A 6 -1.012 -1.495 -3.136 1.00 0.00 C ATOM 56 O GLU A 6 -0.858 -0.353 -2.704 1.00 0.00 O ATOM 57 CB GLU A 6 1.182 -2.704 -2.875 1.00 0.00 C ATOM 58 CG GLU A 6 0.809 -3.986 -2.156 1.00 0.00 C ATOM 59 CD GLU A 6 1.991 -4.608 -1.439 1.00 0.00 C ATOM 60 OE1 GLU A 6 2.553 -3.954 -0.531 1.00 0.00 O ATOM 61 OE2 GLU A 6 2.360 -5.747 -1.783 1.00 0.00 O ATOM 0 H GLU A 6 1.656 -0.980 -4.540 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.295 -3.076 -4.377 1.00 0.00 H new ATOM 0 HB2 GLU A 6 2.117 -2.860 -3.413 1.00 0.00 H new ATOM 0 HB3 GLU A 6 1.366 -1.925 -2.135 1.00 0.00 H new ATOM 0 HG2 GLU A 6 0.018 -3.779 -1.436 1.00 0.00 H new ATOM 0 HG3 GLU A 6 0.407 -4.699 -2.875 1.00 0.00 H new ATOM 68 N SER A 7 -2.147 -2.151 -3.035 1.00 0.00 N ATOM 69 CA SER A 7 -3.308 -1.566 -2.394 1.00 0.00 C ATOM 70 C SER A 7 -3.702 -2.320 -1.130 1.00 0.00 C ATOM 71 O SER A 7 -3.265 -3.444 -0.892 1.00 0.00 O ATOM 72 CB SER A 7 -4.477 -1.519 -3.377 1.00 0.00 C ATOM 73 OG SER A 7 -4.499 -2.674 -4.200 1.00 0.00 O ATOM 0 H SER A 7 -2.293 -3.096 -3.390 1.00 0.00 H new ATOM 0 HA SER A 7 -3.048 -0.551 -2.095 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.415 -1.442 -2.828 1.00 0.00 H new ATOM 0 HB3 SER A 7 -4.398 -0.627 -3.999 1.00 0.00 H new ATOM 0 HG SER A 7 -5.257 -2.620 -4.819 1.00 0.00 H new ATOM 79 N CYS A 8 -4.530 -1.674 -0.330 1.00 0.00 N ATOM 80 CA CYS A 8 -5.010 -2.233 0.922 1.00 0.00 C ATOM 81 C CYS A 8 -6.489 -1.904 1.099 1.00 0.00 C ATOM 82 O CYS A 8 -6.930 -1.506 2.174 1.00 0.00 O ATOM 83 CB CYS A 8 -4.188 -1.671 2.089 1.00 0.00 C ATOM 84 SG CYS A 8 -3.761 0.096 1.902 1.00 0.00 S ATOM 0 H CYS A 8 -4.891 -0.741 -0.531 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.894 -3.317 0.905 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.749 -1.804 3.014 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.269 -2.249 2.187 1.00 0.00 H new ATOM 89 N VAL A 9 -7.247 -2.062 0.016 1.00 0.00 N ATOM 90 CA VAL A 9 -8.677 -1.774 0.025 1.00 0.00 C ATOM 91 C VAL A 9 -9.439 -2.809 0.845 1.00 0.00 C ATOM 92 O VAL A 9 -10.305 -2.472 1.648 1.00 0.00 O ATOM 93 CB VAL A 9 -9.250 -1.737 -1.404 1.00 0.00 C ATOM 94 CG1 VAL A 9 -10.660 -1.165 -1.409 1.00 0.00 C ATOM 95 CG2 VAL A 9 -8.343 -0.945 -2.335 1.00 0.00 C ATOM 0 H VAL A 9 -6.891 -2.389 -0.882 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.802 -0.792 0.481 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.299 -2.762 -1.772 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.043 -1.149 -2.430 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.307 -1.785 -0.788 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.642 -0.150 -1.013 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.771 -0.934 -3.338 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.250 0.078 -1.969 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.358 -1.410 -2.366 1.00 0.00 H new ATOM 105 N TYR A 10 -9.093 -4.066 0.634 1.00 0.00 N ATOM 106 CA TYR A 10 -9.717 -5.177 1.349 1.00 0.00 C ATOM 107 C TYR A 10 -8.643 -6.065 1.961 1.00 0.00 C ATOM 108 O TYR A 10 -8.728 -6.462 3.120 1.00 0.00 O ATOM 109 CB TYR A 10 -10.599 -6.018 0.414 1.00 0.00 C ATOM 110 CG TYR A 10 -11.972 -5.435 0.149 1.00 0.00 C ATOM 111 CD1 TYR A 10 -12.130 -4.230 -0.524 1.00 0.00 C ATOM 112 CD2 TYR A 10 -13.116 -6.099 0.576 1.00 0.00 C ATOM 113 CE1 TYR A 10 -13.385 -3.704 -0.762 1.00 0.00 C ATOM 114 CE2 TYR A 10 -14.374 -5.580 0.341 1.00 0.00 C ATOM 115 CZ TYR A 10 -14.504 -4.382 -0.329 1.00 0.00 C ATOM 116 OH TYR A 10 -15.754 -3.861 -0.564 1.00 0.00 O ATOM 0 H TYR A 10 -8.376 -4.350 -0.033 1.00 0.00 H new ATOM 0 HA TYR A 10 -10.347 -4.759 2.134 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -10.082 -6.143 -0.537 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -10.718 -7.012 0.845 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -11.257 -3.695 -0.867 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -13.019 -7.038 1.101 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -13.489 -2.765 -1.285 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -15.252 -6.110 0.680 1.00 0.00 H new ATOM 0 HH TYR A 10 -16.434 -4.463 -0.195 1.00 0.00 H new ATOM 126 N ILE A 11 -7.628 -6.357 1.167 1.00 0.00 N ATOM 127 CA ILE A 11 -6.518 -7.182 1.608 1.00 0.00 C ATOM 128 C ILE A 11 -5.317 -6.289 1.890 1.00 0.00 C ATOM 129 O ILE A 11 -5.014 -5.397 1.097 1.00 0.00 O ATOM 130 CB ILE A 11 -6.150 -8.232 0.530 1.00 0.00 C ATOM 131 CG1 ILE A 11 -7.373 -9.089 0.187 1.00 0.00 C ATOM 132 CG2 ILE A 11 -4.995 -9.112 0.994 1.00 0.00 C ATOM 133 CD1 ILE A 11 -7.130 -10.082 -0.931 1.00 0.00 C ATOM 0 H ILE A 11 -7.550 -6.031 0.204 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.809 -7.713 2.514 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.829 -7.702 -0.367 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -7.687 -9.630 1.079 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -8.197 -8.433 -0.095 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.758 -9.840 0.218 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.120 -8.491 1.189 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -5.280 -9.635 1.907 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -8.041 -10.651 -1.116 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -6.846 -9.547 -1.837 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.328 -10.763 -0.645 1.00 0.00 H new ATOM 145 N PRO A 12 -4.626 -6.495 3.023 1.00 0.00 N ATOM 146 CA PRO A 12 -3.466 -5.687 3.382 1.00 0.00 C ATOM 147 C PRO A 12 -2.322 -5.874 2.398 1.00 0.00 C ATOM 148 O PRO A 12 -2.201 -6.918 1.758 1.00 0.00 O ATOM 149 CB PRO A 12 -3.056 -6.184 4.769 1.00 0.00 C ATOM 150 CG PRO A 12 -4.190 -7.027 5.254 1.00 0.00 C ATOM 151 CD PRO A 12 -4.921 -7.519 4.035 1.00 0.00 C ATOM 0 HA PRO A 12 -3.705 -4.624 3.368 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.133 -6.762 4.720 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.873 -5.349 5.445 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.823 -7.864 5.848 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.855 -6.448 5.896 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.569 -8.503 3.725 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.992 -7.607 4.217 1.00 0.00 H new ATOM 159 N CYS A 13 -1.500 -4.847 2.279 1.00 0.00 N ATOM 160 CA CYS A 13 -0.367 -4.861 1.363 1.00 0.00 C ATOM 161 C CYS A 13 0.643 -5.948 1.731 1.00 0.00 C ATOM 162 O CYS A 13 1.092 -6.700 0.873 1.00 0.00 O ATOM 163 CB CYS A 13 0.315 -3.491 1.363 1.00 0.00 C ATOM 164 SG CYS A 13 -0.805 -2.100 0.995 1.00 0.00 S ATOM 0 H CYS A 13 -1.596 -3.982 2.811 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.744 -5.083 0.365 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.774 -3.326 2.338 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.121 -3.498 0.629 1.00 0.00 H new ATOM 169 N ILE A 14 0.992 -6.018 3.019 1.00 0.00 N ATOM 170 CA ILE A 14 1.954 -7.001 3.532 1.00 0.00 C ATOM 171 C ILE A 14 3.385 -6.640 3.119 1.00 0.00 C ATOM 172 O ILE A 14 4.258 -6.483 3.974 1.00 0.00 O ATOM 173 CB ILE A 14 1.621 -8.444 3.074 1.00 0.00 C ATOM 174 CG1 ILE A 14 0.224 -8.847 3.562 1.00 0.00 C ATOM 175 CG2 ILE A 14 2.669 -9.424 3.589 1.00 0.00 C ATOM 176 CD1 ILE A 14 -0.234 -10.199 3.058 1.00 0.00 C ATOM 0 H ILE A 14 0.617 -5.396 3.735 1.00 0.00 H new ATOM 0 HA ILE A 14 1.878 -6.970 4.619 1.00 0.00 H new ATOM 0 HB ILE A 14 1.631 -8.473 1.984 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.219 -8.855 4.652 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.493 -8.090 3.246 1.00 0.00 H new ATOM 0 HG21 ILE A 14 2.419 -10.432 3.258 1.00 0.00 H new ATOM 0 HG22 ILE A 14 3.649 -9.147 3.200 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.690 -9.395 4.678 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.230 -10.413 3.446 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -0.263 -10.190 1.968 1.00 0.00 H new ATOM 0 HD13 ILE A 14 0.460 -10.968 3.397 1.00 0.00 H new ATOM 188 N SER A 15 3.617 -6.482 1.819 1.00 0.00 N ATOM 189 CA SER A 15 4.934 -6.119 1.304 1.00 0.00 C ATOM 190 C SER A 15 5.284 -4.693 1.723 1.00 0.00 C ATOM 191 O SER A 15 6.445 -4.275 1.669 1.00 0.00 O ATOM 192 CB SER A 15 4.955 -6.235 -0.218 1.00 0.00 C ATOM 193 OG SER A 15 4.171 -7.331 -0.652 1.00 0.00 O ATOM 0 H SER A 15 2.905 -6.601 1.099 1.00 0.00 H new ATOM 0 HA SER A 15 5.674 -6.803 1.719 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.577 -5.314 -0.662 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.982 -6.358 -0.563 1.00 0.00 H new ATOM 0 HG SER A 15 3.344 -7.000 -1.060 1.00 0.00 H new ATOM 199 N GLY A 16 4.254 -3.960 2.147 1.00 0.00 N ATOM 200 CA GLY A 16 4.401 -2.584 2.584 1.00 0.00 C ATOM 201 C GLY A 16 5.462 -2.394 3.656 1.00 0.00 C ATOM 202 O GLY A 16 5.914 -1.277 3.887 1.00 0.00 O ATOM 0 H GLY A 16 3.297 -4.310 2.195 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.651 -1.963 1.724 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.444 -2.229 2.966 1.00 0.00 H new ATOM 206 N VAL A 17 5.877 -3.482 4.297 1.00 0.00 N ATOM 207 CA VAL A 17 6.907 -3.424 5.333 1.00 0.00 C ATOM 208 C VAL A 17 8.206 -2.831 4.789 1.00 0.00 C ATOM 209 O VAL A 17 9.069 -2.393 5.545 1.00 0.00 O ATOM 210 CB VAL A 17 7.190 -4.816 5.942 1.00 0.00 C ATOM 211 CG1 VAL A 17 5.970 -5.330 6.688 1.00 0.00 C ATOM 212 CG2 VAL A 17 7.617 -5.806 4.865 1.00 0.00 C ATOM 0 H VAL A 17 5.515 -4.419 4.118 1.00 0.00 H new ATOM 0 HA VAL A 17 6.521 -2.776 6.120 1.00 0.00 H new ATOM 0 HB VAL A 17 8.011 -4.715 6.652 1.00 0.00 H new ATOM 0 HG11 VAL A 17 6.188 -6.311 7.110 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.716 -4.638 7.491 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.129 -5.410 5.999 1.00 0.00 H new ATOM 0 HG21 VAL A 17 7.810 -6.778 5.320 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.823 -5.903 4.125 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.524 -5.446 4.379 1.00 0.00 H new ATOM 222 N ILE A 18 8.322 -2.817 3.467 1.00 0.00 N ATOM 223 CA ILE A 18 9.498 -2.273 2.795 1.00 0.00 C ATOM 224 C ILE A 18 9.539 -0.747 2.903 1.00 0.00 C ATOM 225 O ILE A 18 10.570 -0.116 2.670 1.00 0.00 O ATOM 226 CB ILE A 18 9.543 -2.703 1.305 1.00 0.00 C ATOM 227 CG1 ILE A 18 10.911 -2.392 0.687 1.00 0.00 C ATOM 228 CG2 ILE A 18 8.437 -2.023 0.509 1.00 0.00 C ATOM 229 CD1 ILE A 18 12.054 -3.154 1.325 1.00 0.00 C ATOM 0 H ILE A 18 7.610 -3.179 2.833 1.00 0.00 H new ATOM 0 HA ILE A 18 10.376 -2.679 3.298 1.00 0.00 H new ATOM 0 HB ILE A 18 9.384 -3.781 1.265 1.00 0.00 H new ATOM 0 HG12 ILE A 18 10.880 -2.624 -0.378 1.00 0.00 H new ATOM 0 HG13 ILE A 18 11.105 -1.323 0.774 1.00 0.00 H new ATOM 0 HG21 ILE A 18 8.490 -2.341 -0.532 1.00 0.00 H new ATOM 0 HG22 ILE A 18 7.468 -2.299 0.924 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.561 -0.941 0.565 1.00 0.00 H new ATOM 0 HD11 ILE A 18 12.990 -2.883 0.836 1.00 0.00 H new ATOM 0 HD12 ILE A 18 12.112 -2.903 2.384 1.00 0.00 H new ATOM 0 HD13 ILE A 18 11.884 -4.225 1.214 1.00 0.00 H new ATOM 241 N GLY A 19 8.410 -0.165 3.260 1.00 0.00 N ATOM 242 CA GLY A 19 8.322 1.273 3.398 1.00 0.00 C ATOM 243 C GLY A 19 6.968 1.781 2.972 1.00 0.00 C ATOM 244 O GLY A 19 6.527 2.852 3.390 1.00 0.00 O ATOM 0 H GLY A 19 7.544 -0.666 3.459 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.509 1.553 4.435 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.097 1.747 2.795 1.00 0.00 H new ATOM 248 N CYS A 20 6.314 1.003 2.129 1.00 0.00 N ATOM 249 CA CYS A 20 4.992 1.362 1.627 1.00 0.00 C ATOM 250 C CYS A 20 3.965 1.369 2.753 1.00 0.00 C ATOM 251 O CYS A 20 3.738 0.362 3.420 1.00 0.00 O ATOM 252 CB CYS A 20 4.546 0.404 0.526 1.00 0.00 C ATOM 253 SG CYS A 20 5.739 0.226 -0.843 1.00 0.00 S ATOM 0 H CYS A 20 6.674 0.117 1.775 1.00 0.00 H new ATOM 0 HA CYS A 20 5.061 2.366 1.209 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.366 -0.577 0.965 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.595 0.751 0.121 1.00 0.00 H new ATOM 258 N SER A 21 3.343 2.510 2.952 1.00 0.00 N ATOM 259 CA SER A 21 2.339 2.667 3.989 1.00 0.00 C ATOM 260 C SER A 21 0.948 2.720 3.380 1.00 0.00 C ATOM 261 O SER A 21 0.746 3.350 2.340 1.00 0.00 O ATOM 262 CB SER A 21 2.605 3.942 4.781 1.00 0.00 C ATOM 263 OG SER A 21 3.941 3.975 5.253 1.00 0.00 O ATOM 0 H SER A 21 3.515 3.353 2.404 1.00 0.00 H new ATOM 0 HA SER A 21 2.395 1.809 4.659 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.416 4.812 4.152 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.916 4.002 5.623 1.00 0.00 H new ATOM 0 HG SER A 21 4.090 4.802 5.757 1.00 0.00 H new ATOM 269 N CYS A 22 -0.005 2.060 4.026 1.00 0.00 N ATOM 270 CA CYS A 22 -1.374 2.041 3.540 1.00 0.00 C ATOM 271 C CYS A 22 -1.985 3.437 3.615 1.00 0.00 C ATOM 272 O CYS A 22 -2.364 3.911 4.685 1.00 0.00 O ATOM 273 CB CYS A 22 -2.215 1.040 4.344 1.00 0.00 C ATOM 274 SG CYS A 22 -3.939 0.869 3.770 1.00 0.00 S ATOM 0 H CYS A 22 0.147 1.533 4.886 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.367 1.724 2.497 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.733 0.063 4.302 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.222 1.348 5.390 1.00 0.00 H new ATOM 279 N THR A 23 -2.063 4.089 2.467 1.00 0.00 N ATOM 280 CA THR A 23 -2.611 5.426 2.373 1.00 0.00 C ATOM 281 C THR A 23 -3.921 5.401 1.593 1.00 0.00 C ATOM 282 O THR A 23 -3.924 5.222 0.376 1.00 0.00 O ATOM 283 CB THR A 23 -1.615 6.369 1.673 1.00 0.00 C ATOM 284 OG1 THR A 23 -0.293 6.130 2.177 1.00 0.00 O ATOM 285 CG2 THR A 23 -1.990 7.826 1.895 1.00 0.00 C ATOM 0 H THR A 23 -1.748 3.704 1.576 1.00 0.00 H new ATOM 0 HA THR A 23 -2.797 5.793 3.382 1.00 0.00 H new ATOM 0 HB THR A 23 -1.646 6.168 0.602 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.312 6.829 1.853 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.269 8.468 1.389 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.986 8.011 1.492 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.984 8.045 2.963 1.00 0.00 H new ATOM 293 N ASP A 24 -5.023 5.569 2.312 1.00 0.00 N ATOM 294 CA ASP A 24 -6.362 5.564 1.722 1.00 0.00 C ATOM 295 C ASP A 24 -6.560 4.386 0.768 1.00 0.00 C ATOM 296 O ASP A 24 -6.859 4.562 -0.418 1.00 0.00 O ATOM 297 CB ASP A 24 -6.671 6.880 1.003 1.00 0.00 C ATOM 298 CG ASP A 24 -8.141 6.983 0.637 1.00 0.00 C ATOM 299 OD1 ASP A 24 -8.951 6.196 1.184 1.00 0.00 O ATOM 300 OD2 ASP A 24 -8.494 7.832 -0.201 1.00 0.00 O ATOM 0 H ASP A 24 -5.017 5.713 3.322 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.062 5.453 2.550 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -6.395 7.719 1.642 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.064 6.954 0.100 1.00 0.00 H new ATOM 305 N LYS A 25 -6.409 3.184 1.313 1.00 0.00 N ATOM 306 CA LYS A 25 -6.591 1.932 0.566 1.00 0.00 C ATOM 307 C LYS A 25 -5.478 1.669 -0.461 1.00 0.00 C ATOM 308 O LYS A 25 -5.569 0.710 -1.225 1.00 0.00 O ATOM 309 CB LYS A 25 -7.952 1.922 -0.149 1.00 0.00 C ATOM 310 CG LYS A 25 -9.114 2.376 0.725 1.00 0.00 C ATOM 311 CD LYS A 25 -10.382 2.601 -0.089 1.00 0.00 C ATOM 312 CE LYS A 25 -10.144 3.514 -1.290 1.00 0.00 C ATOM 313 NZ LYS A 25 -9.569 4.835 -0.907 1.00 0.00 N ATOM 0 H LYS A 25 -6.155 3.044 2.291 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.547 1.133 1.306 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.895 2.568 -1.025 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.154 0.913 -0.509 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.304 1.627 1.494 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.843 3.299 1.238 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.764 1.641 -0.435 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.149 3.038 0.550 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.470 3.019 -1.989 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.087 3.671 -1.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.999 5.583 -1.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.765 5.021 0.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.541 4.824 -1.062 1.00 0.00 H new ATOM 327 N VAL A 26 -4.435 2.493 -0.483 1.00 0.00 N ATOM 328 CA VAL A 26 -3.332 2.293 -1.429 1.00 0.00 C ATOM 329 C VAL A 26 -1.992 2.523 -0.732 1.00 0.00 C ATOM 330 O VAL A 26 -1.776 3.565 -0.127 1.00 0.00 O ATOM 331 CB VAL A 26 -3.432 3.239 -2.650 1.00 0.00 C ATOM 332 CG1 VAL A 26 -2.325 2.942 -3.652 1.00 0.00 C ATOM 333 CG2 VAL A 26 -4.795 3.134 -3.320 1.00 0.00 C ATOM 0 H VAL A 26 -4.326 3.298 0.134 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.401 1.266 -1.786 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.311 4.260 -2.289 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.413 3.618 -4.503 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.355 3.084 -3.175 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.413 1.912 -3.997 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.834 3.810 -4.174 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.955 2.111 -3.660 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.573 3.405 -2.606 1.00 0.00 H new ATOM 343 N CYS A 27 -1.092 1.556 -0.807 1.00 0.00 N ATOM 344 CA CYS A 27 0.207 1.694 -0.161 1.00 0.00 C ATOM 345 C CYS A 27 1.161 2.585 -0.960 1.00 0.00 C ATOM 346 O CYS A 27 1.461 2.324 -2.129 1.00 0.00 O ATOM 347 CB CYS A 27 0.828 0.319 0.099 1.00 0.00 C ATOM 348 SG CYS A 27 0.224 -0.471 1.630 1.00 0.00 S ATOM 0 H CYS A 27 -1.232 0.676 -1.302 1.00 0.00 H new ATOM 0 HA CYS A 27 0.041 2.188 0.796 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.614 -0.334 -0.747 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.912 0.423 0.155 1.00 0.00 H new ATOM 353 N TYR A 28 1.641 3.635 -0.300 1.00 0.00 N ATOM 354 CA TYR A 28 2.574 4.580 -0.903 1.00 0.00 C ATOM 355 C TYR A 28 3.953 4.406 -0.292 1.00 0.00 C ATOM 356 O TYR A 28 4.086 4.151 0.902 1.00 0.00 O ATOM 357 CB TYR A 28 2.136 6.032 -0.683 1.00 0.00 C ATOM 358 CG TYR A 28 0.955 6.494 -1.514 1.00 0.00 C ATOM 359 CD1 TYR A 28 -0.135 5.671 -1.753 1.00 0.00 C ATOM 360 CD2 TYR A 28 0.937 7.774 -2.053 1.00 0.00 C ATOM 361 CE1 TYR A 28 -1.208 6.107 -2.505 1.00 0.00 C ATOM 362 CE2 TYR A 28 -0.133 8.218 -2.807 1.00 0.00 C ATOM 363 CZ TYR A 28 -1.203 7.380 -3.029 1.00 0.00 C ATOM 364 OH TYR A 28 -2.271 7.815 -3.780 1.00 0.00 O ATOM 0 H TYR A 28 1.395 3.854 0.665 1.00 0.00 H new ATOM 0 HA TYR A 28 2.593 4.374 -1.973 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.889 6.162 0.371 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.983 6.684 -0.895 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.145 4.672 -1.344 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.774 8.434 -1.880 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.048 5.452 -2.681 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.130 9.216 -3.220 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.111 8.736 -4.074 1.00 0.00 H new ATOM 374 N LEU A 29 4.967 4.578 -1.106 1.00 0.00 N ATOM 375 CA LEU A 29 6.342 4.475 -0.661 1.00 0.00 C ATOM 376 C LEU A 29 6.819 5.851 -0.251 1.00 0.00 C ATOM 377 O LEU A 29 7.463 6.556 -1.034 1.00 0.00 O ATOM 378 CB LEU A 29 7.241 3.905 -1.764 1.00 0.00 C ATOM 379 CG LEU A 29 8.698 3.652 -1.361 1.00 0.00 C ATOM 380 CD1 LEU A 29 8.778 2.605 -0.261 1.00 0.00 C ATOM 381 CD2 LEU A 29 9.515 3.221 -2.569 1.00 0.00 C ATOM 0 H LEU A 29 4.865 4.794 -2.098 1.00 0.00 H new ATOM 0 HA LEU A 29 6.395 3.792 0.187 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.810 2.966 -2.111 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.230 4.593 -2.609 1.00 0.00 H new ATOM 0 HG LEU A 29 9.114 4.583 -0.976 1.00 0.00 H new ATOM 0 HD11 LEU A 29 9.821 2.441 0.010 1.00 0.00 H new ATOM 0 HD12 LEU A 29 8.227 2.952 0.613 1.00 0.00 H new ATOM 0 HD13 LEU A 29 8.344 1.670 -0.616 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.547 3.045 -2.266 1.00 0.00 H new ATOM 0 HD22 LEU A 29 9.097 2.303 -2.982 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.487 4.005 -3.326 1.00 0.00 H new ATOM 393 N ASN A 30 6.453 6.233 0.968 1.00 0.00 N ATOM 394 CA ASN A 30 6.804 7.535 1.532 1.00 0.00 C ATOM 395 C ASN A 30 6.468 8.671 0.571 1.00 0.00 C ATOM 396 O ASN A 30 7.116 9.714 0.569 1.00 0.00 O ATOM 397 CB ASN A 30 8.290 7.569 1.888 1.00 0.00 C ATOM 398 CG ASN A 30 8.643 6.576 2.979 1.00 0.00 C ATOM 399 OD1 ASN A 30 8.207 6.709 4.119 1.00 0.00 O ATOM 400 ND2 ASN A 30 9.423 5.562 2.632 1.00 0.00 N ATOM 0 H ASN A 30 5.903 5.647 1.596 1.00 0.00 H new ATOM 0 HA ASN A 30 6.213 7.678 2.436 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.880 7.352 0.997 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.561 8.574 2.213 1.00 0.00 H new ATOM 0 HD21 ASN A 30 9.681 4.857 3.323 1.00 0.00 H new ATOM 0 HD22 ASN A 30 9.765 5.486 1.674 1.00 0.00 H new