USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 168 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 58 LYS NZ :NH3+ -143:sc= 1.05 (180deg=-0.486) USER MOD Set 1.2: A 63 SER OG : rot -43:sc= 0.34 USER MOD Set 2.1: A 38 CYS SG : rot 72:sc= 0.106 USER MOD Set 2.2: A 39 CYS SG : rot -170:sc= -2.33! USER MOD Set 2.3: A 41 CYS SG : rot 108:sc= -0.0574! USER MOD Set 2.4: A 42 CYS SG : rot 57:sc= 0.186 USER MOD Set 2.5: A 46 CYS SG : rot 163:sc= -0.763 USER MOD Set 2.6: A 49 CYS SG : rot -97:sc= -1.79! USER MOD Set 2.7: A 53 CYS SG : rot 180:sc= 0.117 USER MOD Set 2.8: A 55 CYS SG : rot 78:sc= 0.659 USER MOD Set 2.9: A 60 CYS SG : rot 178:sc= 1.15 USER MOD Set 2.10: A 64 CYS SG : rot 170:sc= -7.33! USER MOD Set 2.11: A 65 CYS SG : rot 80:sc= -4.69! USER MOD Set 2.12: A 66 GLN : amide:sc= -0.324 K(o=-15,f=-16) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -118:sc= 1.14 (180deg=-0.908!) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 12 N CYS A 38 5.296 -4.298 -3.952 1.00 0.00 N ATOM 13 CA CYS A 38 6.522 -3.616 -3.574 1.00 0.00 C ATOM 14 C CYS A 38 7.130 -2.989 -4.831 1.00 0.00 C ATOM 15 O CYS A 38 7.384 -1.790 -4.901 1.00 0.00 O ATOM 16 CB CYS A 38 7.503 -4.561 -2.877 1.00 0.00 C ATOM 17 SG CYS A 38 7.639 -6.221 -3.635 1.00 0.00 S ATOM 0 HA CYS A 38 6.297 -2.833 -2.850 1.00 0.00 H new ATOM 0 HB2 CYS A 38 8.490 -4.098 -2.871 1.00 0.00 H new ATOM 0 HB3 CYS A 38 7.198 -4.676 -1.837 1.00 0.00 H new ATOM 0 HG CYS A 38 8.270 -6.130 -4.768 1.00 0.00 H new ATOM 22 N CYS A 39 7.358 -3.842 -5.833 1.00 0.00 N ATOM 23 CA CYS A 39 7.927 -3.410 -7.094 1.00 0.00 C ATOM 24 C CYS A 39 7.149 -4.033 -8.245 1.00 0.00 C ATOM 25 O CYS A 39 6.801 -5.209 -8.156 1.00 0.00 O ATOM 26 CB CYS A 39 9.397 -3.814 -7.152 1.00 0.00 C ATOM 27 SG CYS A 39 9.511 -5.615 -7.020 1.00 0.00 S ATOM 0 H CYS A 39 7.153 -4.840 -5.786 1.00 0.00 H new ATOM 0 HA CYS A 39 7.860 -2.325 -7.179 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.845 -3.475 -8.086 1.00 0.00 H new ATOM 0 HB3 CYS A 39 9.951 -3.340 -6.342 1.00 0.00 H new ATOM 0 HG CYS A 39 10.754 -5.961 -6.862 1.00 0.00 H new ATOM 32 N PRO A 40 6.887 -3.229 -9.310 1.00 0.00 N ATOM 33 CA PRO A 40 6.150 -3.728 -10.459 1.00 0.00 C ATOM 34 C PRO A 40 7.027 -4.641 -11.319 1.00 0.00 C ATOM 35 O PRO A 40 6.609 -5.081 -12.388 1.00 0.00 O ATOM 36 CB PRO A 40 5.685 -2.484 -11.198 1.00 0.00 C ATOM 37 CG PRO A 40 6.566 -1.349 -10.699 1.00 0.00 C ATOM 38 CD PRO A 40 7.284 -1.832 -9.450 1.00 0.00 C ATOM 0 HA PRO A 40 5.300 -4.349 -10.176 1.00 0.00 H new ATOM 0 HB2 PRO A 40 5.784 -2.610 -12.276 1.00 0.00 H new ATOM 0 HB3 PRO A 40 4.633 -2.280 -10.996 1.00 0.00 H new ATOM 0 HG2 PRO A 40 7.285 -1.059 -11.465 1.00 0.00 H new ATOM 0 HG3 PRO A 40 5.964 -0.468 -10.477 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.365 -1.736 -9.553 1.00 0.00 H new ATOM 0 HD3 PRO A 40 6.994 -1.249 -8.576 1.00 0.00 H new ATOM 46 N CYS A 41 8.226 -4.899 -10.819 1.00 0.00 N ATOM 47 CA CYS A 41 9.165 -5.752 -11.527 1.00 0.00 C ATOM 48 C CYS A 41 9.029 -7.174 -10.980 1.00 0.00 C ATOM 49 O CYS A 41 9.722 -8.085 -11.431 1.00 0.00 O ATOM 50 CB CYS A 41 10.600 -5.231 -11.413 1.00 0.00 C ATOM 51 SG CYS A 41 11.728 -6.297 -10.442 1.00 0.00 S ATOM 0 H CYS A 41 8.569 -4.532 -9.931 1.00 0.00 H new ATOM 0 HA CYS A 41 8.931 -5.749 -12.592 1.00 0.00 H new ATOM 0 HB2 CYS A 41 11.009 -5.112 -12.416 1.00 0.00 H new ATOM 0 HB3 CYS A 41 10.577 -4.241 -10.958 1.00 0.00 H new ATOM 0 HG CYS A 41 12.559 -6.894 -11.244 1.00 0.00 H new ATOM 56 N CYS A 42 8.131 -7.321 -10.018 1.00 0.00 N ATOM 57 CA CYS A 42 7.895 -8.617 -9.405 1.00 0.00 C ATOM 58 C CYS A 42 6.385 -8.800 -9.236 1.00 0.00 C ATOM 59 O CYS A 42 5.631 -7.829 -9.261 1.00 0.00 O ATOM 60 CB CYS A 42 8.639 -8.758 -8.076 1.00 0.00 C ATOM 61 SG CYS A 42 10.412 -9.182 -8.231 1.00 0.00 S ATOM 0 H CYS A 42 7.557 -6.563 -9.647 1.00 0.00 H new ATOM 0 HA CYS A 42 8.286 -9.404 -10.050 1.00 0.00 H new ATOM 0 HB2 CYS A 42 8.551 -7.822 -7.525 1.00 0.00 H new ATOM 0 HB3 CYS A 42 8.147 -9.526 -7.480 1.00 0.00 H new ATOM 0 HG CYS A 42 11.009 -8.289 -8.964 1.00 0.00 H new ATOM 66 N PRO A 43 5.978 -10.087 -9.063 1.00 0.00 N ATOM 67 CA PRO A 43 4.573 -10.410 -8.890 1.00 0.00 C ATOM 68 C PRO A 43 4.092 -10.034 -7.487 1.00 0.00 C ATOM 69 O PRO A 43 4.893 -9.658 -6.633 1.00 0.00 O ATOM 70 CB PRO A 43 4.474 -11.901 -9.170 1.00 0.00 C ATOM 71 CG PRO A 43 5.887 -12.444 -9.034 1.00 0.00 C ATOM 72 CD PRO A 43 6.843 -11.263 -9.028 1.00 0.00 C ATOM 0 HA PRO A 43 3.927 -9.847 -9.564 1.00 0.00 H new ATOM 0 HB2 PRO A 43 3.799 -12.387 -8.465 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.079 -12.086 -10.169 1.00 0.00 H new ATOM 0 HG2 PRO A 43 5.987 -13.021 -8.114 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.118 -13.118 -9.859 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.471 -11.266 -8.137 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.511 -11.289 -9.889 1.00 0.00 H new ATOM 80 N SER A 44 2.786 -10.147 -7.293 1.00 0.00 N ATOM 81 CA SER A 44 2.189 -9.822 -6.008 1.00 0.00 C ATOM 82 C SER A 44 2.498 -10.927 -4.995 1.00 0.00 C ATOM 83 O SER A 44 1.586 -11.504 -4.404 1.00 0.00 O ATOM 84 CB SER A 44 0.677 -9.627 -6.137 1.00 0.00 C ATOM 85 OG SER A 44 0.337 -8.813 -7.256 1.00 0.00 O ATOM 0 H SER A 44 2.124 -10.459 -8.004 1.00 0.00 H new ATOM 0 HA SER A 44 2.620 -8.884 -5.657 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.193 -10.599 -6.235 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.291 -9.170 -5.226 1.00 0.00 H new ATOM 0 HG SER A 44 -0.637 -8.714 -7.305 1.00 0.00 H new ATOM 91 N GLY A 45 3.786 -11.186 -4.824 1.00 0.00 N ATOM 92 CA GLY A 45 4.226 -12.210 -3.892 1.00 0.00 C ATOM 93 C GLY A 45 5.752 -12.257 -3.809 1.00 0.00 C ATOM 94 O GLY A 45 6.355 -11.563 -2.993 1.00 0.00 O ATOM 0 H GLY A 45 4.539 -10.704 -5.315 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.811 -12.010 -2.904 1.00 0.00 H new ATOM 0 HA3 GLY A 45 3.845 -13.181 -4.207 1.00 0.00 H new ATOM 98 N CYS A 46 6.334 -13.084 -4.666 1.00 0.00 N ATOM 99 CA CYS A 46 7.779 -13.231 -4.701 1.00 0.00 C ATOM 100 C CYS A 46 8.275 -13.437 -3.268 1.00 0.00 C ATOM 101 O CYS A 46 8.411 -12.479 -2.509 1.00 0.00 O ATOM 102 CB CYS A 46 8.454 -12.031 -5.370 1.00 0.00 C ATOM 103 SG CYS A 46 10.240 -12.246 -5.708 1.00 0.00 S ATOM 0 H CYS A 46 5.830 -13.659 -5.341 1.00 0.00 H new ATOM 0 HA CYS A 46 8.044 -14.098 -5.306 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.943 -11.822 -6.310 1.00 0.00 H new ATOM 0 HB3 CYS A 46 8.322 -11.156 -4.734 1.00 0.00 H new ATOM 0 HG CYS A 46 10.629 -11.354 -6.570 1.00 0.00 H new ATOM 108 N THR A 47 8.532 -14.695 -2.940 1.00 0.00 N ATOM 109 CA THR A 47 9.009 -15.040 -1.612 1.00 0.00 C ATOM 110 C THR A 47 10.357 -14.367 -1.338 1.00 0.00 C ATOM 111 O THR A 47 10.795 -14.291 -0.192 1.00 0.00 O ATOM 112 CB THR A 47 9.061 -16.565 -1.509 1.00 0.00 C ATOM 113 OG1 THR A 47 10.157 -16.933 -2.341 1.00 0.00 O ATOM 114 CG2 THR A 47 7.853 -17.237 -2.164 1.00 0.00 C ATOM 0 H THR A 47 8.419 -15.488 -3.572 1.00 0.00 H new ATOM 0 HA THR A 47 8.333 -14.670 -0.841 1.00 0.00 H new ATOM 0 HB THR A 47 9.114 -16.856 -0.460 1.00 0.00 H new ATOM 0 HG1 THR A 47 10.263 -17.907 -2.331 1.00 0.00 H new ATOM 0 HG21 THR A 47 7.939 -18.319 -2.063 1.00 0.00 H new ATOM 0 HG22 THR A 47 6.939 -16.899 -1.676 1.00 0.00 H new ATOM 0 HG23 THR A 47 7.819 -16.973 -3.221 1.00 0.00 H new ATOM 122 N LYS A 48 10.976 -13.897 -2.411 1.00 0.00 N ATOM 123 CA LYS A 48 12.264 -13.233 -2.301 1.00 0.00 C ATOM 124 C LYS A 48 12.060 -11.823 -1.744 1.00 0.00 C ATOM 125 O LYS A 48 12.768 -11.369 -0.849 1.00 0.00 O ATOM 126 CB LYS A 48 12.999 -13.264 -3.642 1.00 0.00 C ATOM 127 CG LYS A 48 14.080 -14.346 -3.651 1.00 0.00 C ATOM 128 CD LYS A 48 15.403 -13.795 -4.186 1.00 0.00 C ATOM 129 CE LYS A 48 16.128 -14.841 -5.036 1.00 0.00 C ATOM 130 NZ LYS A 48 17.494 -14.380 -5.370 1.00 0.00 N ATOM 0 H LYS A 48 10.610 -13.963 -3.361 1.00 0.00 H new ATOM 0 HA LYS A 48 12.907 -13.764 -1.599 1.00 0.00 H new ATOM 0 HB2 LYS A 48 12.287 -13.450 -4.446 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.452 -12.291 -3.835 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.224 -14.730 -2.641 1.00 0.00 H new ATOM 0 HG3 LYS A 48 13.755 -15.184 -4.267 1.00 0.00 H new ATOM 0 HD2 LYS A 48 15.215 -12.903 -4.783 1.00 0.00 H new ATOM 0 HD3 LYS A 48 16.039 -13.493 -3.354 1.00 0.00 H new ATOM 0 HE2 LYS A 48 16.179 -15.786 -4.495 1.00 0.00 H new ATOM 0 HE3 LYS A 48 15.566 -15.027 -5.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 17.586 -14.286 -6.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 17.669 -13.458 -4.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 18.189 -15.071 -5.022 1.00 0.00 H new ATOM 144 N CYS A 49 11.061 -11.134 -2.302 1.00 0.00 N ATOM 145 CA CYS A 49 10.733 -9.784 -1.888 1.00 0.00 C ATOM 146 C CYS A 49 9.990 -9.825 -0.562 1.00 0.00 C ATOM 147 O CYS A 49 9.752 -8.765 0.017 1.00 0.00 O ATOM 148 CB CYS A 49 9.886 -9.114 -2.965 1.00 0.00 C ATOM 149 SG CYS A 49 10.989 -8.392 -4.206 1.00 0.00 S ATOM 0 H CYS A 49 10.467 -11.500 -3.046 1.00 0.00 H new ATOM 0 HA CYS A 49 11.646 -9.204 -1.754 1.00 0.00 H new ATOM 0 HB2 CYS A 49 9.220 -9.842 -3.429 1.00 0.00 H new ATOM 0 HB3 CYS A 49 9.256 -8.341 -2.524 1.00 0.00 H new ATOM 0 HG CYS A 49 11.164 -7.130 -3.949 1.00 0.00 H new ATOM 154 N ALA A 50 9.640 -11.021 -0.111 1.00 0.00 N ATOM 155 CA ALA A 50 8.925 -11.168 1.146 1.00 0.00 C ATOM 156 C ALA A 50 9.856 -10.800 2.303 1.00 0.00 C ATOM 157 O ALA A 50 9.397 -10.539 3.414 1.00 0.00 O ATOM 158 CB ALA A 50 8.384 -12.594 1.262 1.00 0.00 C ATOM 0 H ALA A 50 9.838 -11.897 -0.594 1.00 0.00 H new ATOM 0 HA ALA A 50 8.071 -10.492 1.183 1.00 0.00 H new ATOM 0 HB1 ALA A 50 7.848 -12.704 2.205 1.00 0.00 H new ATOM 0 HB2 ALA A 50 7.705 -12.794 0.433 1.00 0.00 H new ATOM 0 HB3 ALA A 50 9.213 -13.301 1.231 1.00 0.00 H new ATOM 164 N SER A 51 11.146 -10.792 2.003 1.00 0.00 N ATOM 165 CA SER A 51 12.145 -10.462 3.004 1.00 0.00 C ATOM 166 C SER A 51 12.262 -8.942 3.146 1.00 0.00 C ATOM 167 O SER A 51 12.916 -8.449 4.062 1.00 0.00 O ATOM 168 CB SER A 51 13.505 -11.067 2.648 1.00 0.00 C ATOM 169 OG SER A 51 14.147 -11.642 3.782 1.00 0.00 O ATOM 0 H SER A 51 11.522 -11.009 1.080 1.00 0.00 H new ATOM 0 HA SER A 51 11.827 -10.887 3.956 1.00 0.00 H new ATOM 0 HB2 SER A 51 13.373 -11.830 1.881 1.00 0.00 H new ATOM 0 HB3 SER A 51 14.145 -10.294 2.222 1.00 0.00 H new ATOM 0 HG SER A 51 15.011 -12.019 3.513 1.00 0.00 H new ATOM 175 N GLY A 52 11.617 -8.243 2.224 1.00 0.00 N ATOM 176 CA GLY A 52 11.639 -6.790 2.234 1.00 0.00 C ATOM 177 C GLY A 52 12.151 -6.241 0.900 1.00 0.00 C ATOM 178 O GLY A 52 12.946 -5.302 0.876 1.00 0.00 O ATOM 0 H GLY A 52 11.076 -8.656 1.465 1.00 0.00 H new ATOM 0 HA2 GLY A 52 10.636 -6.409 2.428 1.00 0.00 H new ATOM 0 HA3 GLY A 52 12.276 -6.438 3.045 1.00 0.00 H new ATOM 182 N CYS A 53 11.675 -6.849 -0.176 1.00 0.00 N ATOM 183 CA CYS A 53 12.075 -6.432 -1.510 1.00 0.00 C ATOM 184 C CYS A 53 13.581 -6.654 -1.651 1.00 0.00 C ATOM 185 O CYS A 53 14.374 -6.031 -0.945 1.00 0.00 O ATOM 186 CB CYS A 53 11.684 -4.979 -1.789 1.00 0.00 C ATOM 187 SG CYS A 53 11.500 -4.561 -3.561 1.00 0.00 S ATOM 0 H CYS A 53 11.016 -7.627 -0.152 1.00 0.00 H new ATOM 0 HA CYS A 53 11.549 -7.031 -2.254 1.00 0.00 H new ATOM 0 HB2 CYS A 53 10.744 -4.766 -1.280 1.00 0.00 H new ATOM 0 HB3 CYS A 53 12.438 -4.324 -1.352 1.00 0.00 H new ATOM 0 HG CYS A 53 11.166 -3.310 -3.679 1.00 0.00 H new ATOM 192 N VAL A 54 13.933 -7.545 -2.567 1.00 0.00 N ATOM 193 CA VAL A 54 15.331 -7.858 -2.809 1.00 0.00 C ATOM 194 C VAL A 54 15.826 -7.057 -4.016 1.00 0.00 C ATOM 195 O VAL A 54 16.949 -7.217 -4.486 1.00 0.00 O ATOM 196 CB VAL A 54 15.508 -9.367 -2.981 1.00 0.00 C ATOM 197 CG1 VAL A 54 14.288 -10.125 -2.453 1.00 0.00 C ATOM 198 CG2 VAL A 54 15.784 -9.724 -4.443 1.00 0.00 C ATOM 0 H VAL A 54 13.274 -8.060 -3.150 1.00 0.00 H new ATOM 0 HA VAL A 54 15.941 -7.569 -1.953 1.00 0.00 H new ATOM 0 HB VAL A 54 16.373 -9.672 -2.393 1.00 0.00 H new ATOM 0 HG11 VAL A 54 14.439 -11.196 -2.587 1.00 0.00 H new ATOM 0 HG12 VAL A 54 14.155 -9.907 -1.393 1.00 0.00 H new ATOM 0 HG13 VAL A 54 13.400 -9.812 -3.002 1.00 0.00 H new ATOM 0 HG21 VAL A 54 15.906 -10.803 -4.537 1.00 0.00 H new ATOM 0 HG22 VAL A 54 14.948 -9.398 -5.061 1.00 0.00 H new ATOM 0 HG23 VAL A 54 16.695 -9.226 -4.773 1.00 0.00 H new ATOM 208 N CYS A 55 14.947 -6.182 -4.511 1.00 0.00 N ATOM 209 CA CYS A 55 15.259 -5.342 -5.651 1.00 0.00 C ATOM 210 C CYS A 55 15.734 -3.981 -5.168 1.00 0.00 C ATOM 211 O CYS A 55 16.214 -3.196 -5.984 1.00 0.00 O ATOM 212 CB CYS A 55 14.021 -5.204 -6.533 1.00 0.00 C ATOM 213 SG CYS A 55 13.174 -6.803 -6.601 1.00 0.00 S ATOM 0 H CYS A 55 14.010 -6.043 -4.132 1.00 0.00 H new ATOM 0 HA CYS A 55 16.057 -5.796 -6.239 1.00 0.00 H new ATOM 0 HB2 CYS A 55 13.355 -4.440 -6.132 1.00 0.00 H new ATOM 0 HB3 CYS A 55 14.305 -4.884 -7.536 1.00 0.00 H new ATOM 0 HG CYS A 55 12.503 -6.986 -5.503 1.00 0.00 H new ATOM 218 N LYS A 56 15.595 -3.726 -3.875 1.00 0.00 N ATOM 219 CA LYS A 56 16.017 -2.454 -3.313 1.00 0.00 C ATOM 220 C LYS A 56 17.545 -2.397 -3.280 1.00 0.00 C ATOM 221 O LYS A 56 18.202 -3.407 -3.034 1.00 0.00 O ATOM 222 CB LYS A 56 15.363 -2.228 -1.948 1.00 0.00 C ATOM 223 CG LYS A 56 14.723 -0.841 -1.868 1.00 0.00 C ATOM 224 CD LYS A 56 13.244 -0.897 -2.251 1.00 0.00 C ATOM 225 CE LYS A 56 12.826 0.365 -3.010 1.00 0.00 C ATOM 226 NZ LYS A 56 11.463 0.208 -3.566 1.00 0.00 N ATOM 0 H LYS A 56 15.196 -4.379 -3.200 1.00 0.00 H new ATOM 0 HA LYS A 56 15.681 -1.630 -3.942 1.00 0.00 H new ATOM 0 HB2 LYS A 56 14.606 -2.992 -1.773 1.00 0.00 H new ATOM 0 HB3 LYS A 56 16.110 -2.333 -1.161 1.00 0.00 H new ATOM 0 HG2 LYS A 56 14.826 -0.447 -0.857 1.00 0.00 H new ATOM 0 HG3 LYS A 56 15.249 -0.155 -2.532 1.00 0.00 H new ATOM 0 HD2 LYS A 56 13.058 -1.776 -2.869 1.00 0.00 H new ATOM 0 HD3 LYS A 56 12.636 -1.004 -1.353 1.00 0.00 H new ATOM 0 HE2 LYS A 56 12.855 1.225 -2.341 1.00 0.00 H new ATOM 0 HE3 LYS A 56 13.533 0.563 -3.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 11.195 1.073 -4.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 11.446 -0.601 -4.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 10.789 0.041 -2.792 1.00 0.00 H new ATOM 240 N GLY A 57 18.066 -1.205 -3.531 1.00 0.00 N ATOM 241 CA GLY A 57 19.505 -1.003 -3.533 1.00 0.00 C ATOM 242 C GLY A 57 20.169 -1.803 -4.656 1.00 0.00 C ATOM 243 O GLY A 57 21.384 -1.998 -4.651 1.00 0.00 O ATOM 0 H GLY A 57 17.518 -0.369 -3.734 1.00 0.00 H new ATOM 0 HA2 GLY A 57 19.727 0.057 -3.656 1.00 0.00 H new ATOM 0 HA3 GLY A 57 19.920 -1.306 -2.572 1.00 0.00 H new ATOM 247 N LYS A 58 19.343 -2.245 -5.593 1.00 0.00 N ATOM 248 CA LYS A 58 19.834 -3.018 -6.721 1.00 0.00 C ATOM 249 C LYS A 58 18.754 -3.079 -7.802 1.00 0.00 C ATOM 250 O LYS A 58 17.709 -2.442 -7.676 1.00 0.00 O ATOM 251 CB LYS A 58 20.317 -4.394 -6.256 1.00 0.00 C ATOM 252 CG LYS A 58 19.160 -5.394 -6.209 1.00 0.00 C ATOM 253 CD LYS A 58 19.663 -6.799 -5.870 1.00 0.00 C ATOM 254 CE LYS A 58 20.424 -7.408 -7.049 1.00 0.00 C ATOM 255 NZ LYS A 58 21.452 -8.357 -6.567 1.00 0.00 N ATOM 0 H LYS A 58 18.336 -2.082 -5.594 1.00 0.00 H new ATOM 0 HA LYS A 58 20.703 -2.533 -7.166 1.00 0.00 H new ATOM 0 HB2 LYS A 58 21.091 -4.759 -6.931 1.00 0.00 H new ATOM 0 HB3 LYS A 58 20.770 -4.310 -5.268 1.00 0.00 H new ATOM 0 HG2 LYS A 58 18.430 -5.076 -5.465 1.00 0.00 H new ATOM 0 HG3 LYS A 58 18.649 -5.409 -7.171 1.00 0.00 H new ATOM 0 HD2 LYS A 58 20.313 -6.755 -4.996 1.00 0.00 H new ATOM 0 HD3 LYS A 58 18.820 -7.438 -5.608 1.00 0.00 H new ATOM 0 HE2 LYS A 58 19.728 -7.922 -7.712 1.00 0.00 H new ATOM 0 HE3 LYS A 58 20.895 -6.617 -7.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 22.299 -8.286 -7.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 21.703 -8.127 -5.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 21.078 -9.326 -6.611 1.00 0.00 H new ATOM 269 N THR A 59 19.043 -3.850 -8.840 1.00 0.00 N ATOM 270 CA THR A 59 18.109 -4.002 -9.943 1.00 0.00 C ATOM 271 C THR A 59 17.201 -5.211 -9.710 1.00 0.00 C ATOM 272 O THR A 59 16.405 -5.223 -8.773 1.00 0.00 O ATOM 273 CB THR A 59 18.918 -4.089 -11.238 1.00 0.00 C ATOM 274 OG1 THR A 59 19.508 -2.798 -11.367 1.00 0.00 O ATOM 275 CG2 THR A 59 18.028 -4.217 -12.476 1.00 0.00 C ATOM 0 H THR A 59 19.911 -4.376 -8.941 1.00 0.00 H new ATOM 0 HA THR A 59 17.441 -3.144 -10.018 1.00 0.00 H new ATOM 0 HB THR A 59 19.594 -4.942 -11.187 1.00 0.00 H new ATOM 0 HG1 THR A 59 20.052 -2.767 -12.181 1.00 0.00 H new ATOM 0 HG21 THR A 59 18.652 -4.275 -13.368 1.00 0.00 H new ATOM 0 HG22 THR A 59 17.423 -5.120 -12.397 1.00 0.00 H new ATOM 0 HG23 THR A 59 17.375 -3.347 -12.546 1.00 0.00 H new ATOM 283 N CYS A 60 17.352 -6.200 -10.581 1.00 0.00 N ATOM 284 CA CYS A 60 16.556 -7.411 -10.481 1.00 0.00 C ATOM 285 C CYS A 60 16.951 -8.340 -11.631 1.00 0.00 C ATOM 286 O CYS A 60 16.209 -8.481 -12.602 1.00 0.00 O ATOM 287 CB CYS A 60 15.056 -7.104 -10.484 1.00 0.00 C ATOM 288 SG CYS A 60 13.986 -8.509 -10.006 1.00 0.00 S ATOM 0 H CYS A 60 18.013 -6.186 -11.358 1.00 0.00 H new ATOM 0 HA CYS A 60 16.757 -7.905 -9.530 1.00 0.00 H new ATOM 0 HB2 CYS A 60 14.868 -6.274 -9.803 1.00 0.00 H new ATOM 0 HB3 CYS A 60 14.770 -6.770 -11.481 1.00 0.00 H new ATOM 0 HG CYS A 60 12.745 -8.123 -9.990 1.00 0.00 H new ATOM 293 N ASP A 61 18.118 -8.951 -11.482 1.00 0.00 N ATOM 294 CA ASP A 61 18.619 -9.862 -12.497 1.00 0.00 C ATOM 295 C ASP A 61 18.951 -11.207 -11.847 1.00 0.00 C ATOM 296 O ASP A 61 18.478 -11.505 -10.752 1.00 0.00 O ATOM 297 CB ASP A 61 19.897 -9.320 -13.140 1.00 0.00 C ATOM 298 CG ASP A 61 21.127 -9.310 -12.228 1.00 0.00 C ATOM 299 OD1 ASP A 61 20.920 -9.230 -10.998 1.00 0.00 O ATOM 300 OD2 ASP A 61 22.244 -9.382 -12.783 1.00 0.00 O ATOM 0 H ASP A 61 18.730 -8.833 -10.675 1.00 0.00 H new ATOM 0 HA ASP A 61 17.850 -9.973 -13.261 1.00 0.00 H new ATOM 0 HB2 ASP A 61 20.123 -9.918 -14.023 1.00 0.00 H new ATOM 0 HB3 ASP A 61 19.710 -8.303 -13.483 1.00 0.00 H new ATOM 305 N THR A 62 19.762 -11.984 -12.550 1.00 0.00 N ATOM 306 CA THR A 62 20.163 -13.291 -12.056 1.00 0.00 C ATOM 307 C THR A 62 20.716 -13.176 -10.633 1.00 0.00 C ATOM 308 O THR A 62 20.615 -14.117 -9.848 1.00 0.00 O ATOM 309 CB THR A 62 21.161 -13.887 -13.050 1.00 0.00 C ATOM 310 OG1 THR A 62 20.491 -15.029 -13.572 1.00 0.00 O ATOM 311 CG2 THR A 62 22.400 -14.463 -12.360 1.00 0.00 C ATOM 0 H THR A 62 20.153 -11.734 -13.458 1.00 0.00 H new ATOM 0 HA THR A 62 19.310 -13.966 -11.986 1.00 0.00 H new ATOM 0 HB THR A 62 21.466 -13.121 -13.763 1.00 0.00 H new ATOM 0 HG1 THR A 62 21.067 -15.475 -14.227 1.00 0.00 H new ATOM 0 HG21 THR A 62 23.076 -14.873 -13.110 1.00 0.00 H new ATOM 0 HG22 THR A 62 22.908 -13.674 -11.806 1.00 0.00 H new ATOM 0 HG23 THR A 62 22.099 -15.253 -11.672 1.00 0.00 H new ATOM 319 N SER A 63 21.286 -12.015 -10.347 1.00 0.00 N ATOM 320 CA SER A 63 21.855 -11.766 -9.033 1.00 0.00 C ATOM 321 C SER A 63 20.763 -11.291 -8.072 1.00 0.00 C ATOM 322 O SER A 63 21.054 -10.886 -6.947 1.00 0.00 O ATOM 323 CB SER A 63 22.982 -10.733 -9.107 1.00 0.00 C ATOM 324 OG SER A 63 23.732 -10.674 -7.897 1.00 0.00 O ATOM 0 H SER A 63 21.366 -11.237 -11.002 1.00 0.00 H new ATOM 0 HA SER A 63 22.278 -12.699 -8.661 1.00 0.00 H new ATOM 0 HB2 SER A 63 23.647 -10.981 -9.934 1.00 0.00 H new ATOM 0 HB3 SER A 63 22.560 -9.751 -9.320 1.00 0.00 H new ATOM 0 HG SER A 63 23.121 -10.705 -7.132 1.00 0.00 H new ATOM 330 N CYS A 64 19.529 -11.357 -8.550 1.00 0.00 N ATOM 331 CA CYS A 64 18.392 -10.938 -7.746 1.00 0.00 C ATOM 332 C CYS A 64 17.393 -12.095 -7.689 1.00 0.00 C ATOM 333 O CYS A 64 17.758 -13.268 -7.652 1.00 0.00 O ATOM 334 CB CYS A 64 17.754 -9.659 -8.293 1.00 0.00 C ATOM 335 SG CYS A 64 16.957 -8.601 -7.031 1.00 0.00 S ATOM 0 H CYS A 64 19.291 -11.694 -9.483 1.00 0.00 H new ATOM 0 HA CYS A 64 18.725 -10.697 -6.737 1.00 0.00 H new ATOM 0 HB2 CYS A 64 18.521 -9.077 -8.804 1.00 0.00 H new ATOM 0 HB3 CYS A 64 17.010 -9.932 -9.041 1.00 0.00 H new ATOM 0 HG CYS A 64 16.642 -7.456 -7.561 1.00 0.00 H new ATOM 340 N CYS A 65 16.108 -11.732 -7.683 1.00 0.00 N ATOM 341 CA CYS A 65 15.035 -12.704 -7.633 1.00 0.00 C ATOM 342 C CYS A 65 15.182 -13.685 -8.787 1.00 0.00 C ATOM 343 O CYS A 65 14.566 -14.749 -8.742 1.00 0.00 O ATOM 344 CB CYS A 65 13.693 -11.983 -7.702 1.00 0.00 C ATOM 345 SG CYS A 65 13.688 -10.648 -6.480 1.00 0.00 S ATOM 0 H CYS A 65 15.793 -10.762 -7.713 1.00 0.00 H new ATOM 0 HA CYS A 65 15.083 -13.261 -6.697 1.00 0.00 H new ATOM 0 HB2 CYS A 65 13.531 -11.581 -8.702 1.00 0.00 H new ATOM 0 HB3 CYS A 65 12.879 -12.680 -7.503 1.00 0.00 H new ATOM 0 HG CYS A 65 14.335 -9.625 -6.953 1.00 0.00 H new ATOM 350 N GLN A 66 15.977 -13.319 -9.782 1.00 0.00 N ATOM 351 CA GLN A 66 16.185 -14.183 -10.931 1.00 0.00 C ATOM 352 C GLN A 66 17.249 -15.237 -10.618 1.00 0.00 C ATOM 353 O GLN A 66 18.384 -14.897 -10.288 1.00 0.00 O ATOM 354 CB GLN A 66 16.566 -13.369 -12.168 1.00 0.00 C ATOM 355 CG GLN A 66 15.694 -12.117 -12.291 1.00 0.00 C ATOM 356 CD GLN A 66 14.218 -12.454 -12.075 1.00 0.00 C ATOM 357 OE1 GLN A 66 13.675 -13.381 -12.655 1.00 0.00 O ATOM 358 NE2 GLN A 66 13.600 -11.652 -11.213 1.00 0.00 N ATOM 0 H GLN A 66 16.485 -12.435 -9.816 1.00 0.00 H new ATOM 0 HA GLN A 66 15.248 -14.695 -11.149 1.00 0.00 H new ATOM 0 HB2 GLN A 66 17.616 -13.081 -12.109 1.00 0.00 H new ATOM 0 HB3 GLN A 66 16.454 -13.984 -13.061 1.00 0.00 H new ATOM 0 HG2 GLN A 66 16.012 -11.375 -11.559 1.00 0.00 H new ATOM 0 HG3 GLN A 66 15.829 -11.671 -13.276 1.00 0.00 H new ATOM 0 HE21 GLN A 66 14.114 -10.895 -10.762 1.00 0.00 H new ATOM 0 HE22 GLN A 66 12.612 -11.794 -11.002 1.00 0.00 H new