USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 124 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 34 CYS SG : rot 126:sc= 0.0779 USER MOD Set 1.2: A 35 CYS SG : rot 170:sc= 0 USER MOD Set 1.3: A 37 CYS SG : rot -61:sc= -0.835 USER MOD Set 1.4: A 38 CYS SG : rot 180:sc= -0.907 USER MOD Set 1.5: A 42 CYS SG : rot 171:sc= -0.239 USER MOD Set 1.6: A 45 CYS SG : rot 180:sc= -1.63! USER MOD Set 1.7: A 49 CYS SG : rot -50:sc= -0.0552 USER MOD Set 1.8: A 51 CYS SG : rot 71:sc= 0.197 USER MOD Set 1.9: A 64 CYS SG : rot 180:sc= 0 USER MOD Set 1.10: A 66 CYS SG : rot -170:sc= -0.679 USER MOD Set 1.11: A 67 CYS SG : rot 180:sc= -3.3! USER MOD Single : A 33 SER OG : rot -54:sc= 0.0227 USER MOD Single : A 36 SER OG : rot 180:sc= 0.227 USER MOD Single : A 44 LYS NZ :NH3+ -177:sc= 0.998 (180deg=0.914) USER MOD Single : A 47 LYS NZ :NH3+ -169:sc= 1.21 (180deg=0.831) USER MOD Single : A 52 LYS NZ :NH3+ -174:sc= 0.518! (180deg=0.285!) USER MOD Single : A 63 LYS NZ :NH3+ 157:sc= 0.485 (180deg=-0.132!) USER MOD Single : A 65 SER OG : rot 7:sc= 0.741 USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 33 2.931 -1.862 7.571 1.00 0.00 N ATOM 20 CA SER A 33 3.341 -0.565 8.137 1.00 0.00 C ATOM 21 C SER A 33 4.517 0.012 7.386 1.00 0.00 C ATOM 22 O SER A 33 5.244 0.881 7.860 1.00 0.00 O ATOM 23 CB SER A 33 3.880 -0.826 9.524 1.00 0.00 C ATOM 24 OG SER A 33 3.771 0.311 10.353 1.00 0.00 O ATOM 0 HA SER A 33 2.483 0.106 8.100 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.337 -1.657 9.974 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.925 -1.127 9.457 1.00 0.00 H new ATOM 0 HG SER A 33 4.202 1.076 9.918 1.00 0.00 H new ATOM 29 N CYS A 34 4.716 -0.579 6.222 1.00 0.00 N ATOM 30 CA CYS A 34 5.915 -0.527 5.442 1.00 0.00 C ATOM 31 C CYS A 34 6.059 0.785 4.657 1.00 0.00 C ATOM 32 O CYS A 34 6.982 0.939 3.860 1.00 0.00 O ATOM 33 CB CYS A 34 5.871 -1.708 4.435 1.00 0.00 C ATOM 34 SG CYS A 34 4.219 -1.982 3.723 1.00 0.00 S ATOM 0 H CYS A 34 3.991 -1.142 5.778 1.00 0.00 H new ATOM 0 HA CYS A 34 6.766 -0.590 6.120 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.580 -1.516 3.629 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.198 -2.618 4.938 1.00 0.00 H new ATOM 0 HG CYS A 34 4.297 -1.965 2.425 1.00 0.00 H new ATOM 38 N CYS A 35 5.103 1.685 4.865 1.00 0.00 N ATOM 39 CA CYS A 35 4.784 2.798 3.981 1.00 0.00 C ATOM 40 C CYS A 35 4.266 4.061 4.679 1.00 0.00 C ATOM 41 O CYS A 35 4.269 4.183 5.898 1.00 0.00 O ATOM 42 CB CYS A 35 3.640 2.209 3.137 1.00 0.00 C ATOM 43 SG CYS A 35 4.220 1.473 1.604 1.00 0.00 S ATOM 0 H CYS A 35 4.504 1.656 5.690 1.00 0.00 H new ATOM 0 HA CYS A 35 5.675 3.132 3.450 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.114 1.454 3.722 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.920 2.995 2.909 1.00 0.00 H new ATOM 0 HG CYS A 35 3.250 0.812 1.046 1.00 0.00 H new ATOM 47 N SER A 36 3.753 4.973 3.845 1.00 0.00 N ATOM 48 CA SER A 36 2.949 6.136 4.232 1.00 0.00 C ATOM 49 C SER A 36 1.570 5.984 3.589 1.00 0.00 C ATOM 50 O SER A 36 0.534 6.060 4.244 1.00 0.00 O ATOM 51 CB SER A 36 3.602 7.430 3.737 1.00 0.00 C ATOM 52 OG SER A 36 2.722 8.535 3.879 1.00 0.00 O ATOM 0 H SER A 36 3.894 4.917 2.836 1.00 0.00 H new ATOM 0 HA SER A 36 2.870 6.188 5.318 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.518 7.616 4.298 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.886 7.320 2.690 1.00 0.00 H new ATOM 0 HG SER A 36 3.164 9.348 3.557 1.00 0.00 H new ATOM 57 N CYS A 37 1.588 5.669 2.288 1.00 0.00 N ATOM 58 CA CYS A 37 0.453 5.271 1.475 1.00 0.00 C ATOM 59 C CYS A 37 -0.340 4.060 1.998 1.00 0.00 C ATOM 60 O CYS A 37 -1.437 3.818 1.495 1.00 0.00 O ATOM 61 CB CYS A 37 0.877 5.093 -0.008 1.00 0.00 C ATOM 62 SG CYS A 37 2.546 4.510 -0.390 1.00 0.00 S ATOM 0 H CYS A 37 2.454 5.689 1.750 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.256 6.095 1.548 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.174 4.398 -0.468 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.745 6.055 -0.504 1.00 0.00 H new ATOM 0 HG CYS A 37 3.418 5.355 0.075 1.00 0.00 H new ATOM 66 N CYS A 38 0.193 3.294 2.960 1.00 0.00 N ATOM 67 CA CYS A 38 -0.340 1.986 3.330 1.00 0.00 C ATOM 68 C CYS A 38 -0.084 1.588 4.797 1.00 0.00 C ATOM 69 O CYS A 38 1.019 1.815 5.290 1.00 0.00 O ATOM 70 CB CYS A 38 0.379 0.951 2.473 1.00 0.00 C ATOM 71 SG CYS A 38 0.352 1.257 0.707 1.00 0.00 S ATOM 0 H CYS A 38 1.011 3.571 3.503 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.419 2.031 3.184 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.418 0.894 2.798 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.068 -0.025 2.662 1.00 0.00 H new ATOM 0 HG CYS A 38 0.997 0.310 0.093 1.00 0.00 H new ATOM 75 N PRO A 39 -1.035 0.906 5.461 1.00 0.00 N ATOM 76 CA PRO A 39 -0.889 0.450 6.836 1.00 0.00 C ATOM 77 C PRO A 39 -0.307 -0.958 7.007 1.00 0.00 C ATOM 78 O PRO A 39 -0.154 -1.744 6.071 1.00 0.00 O ATOM 79 CB PRO A 39 -2.325 0.399 7.359 1.00 0.00 C ATOM 80 CG PRO A 39 -3.144 0.011 6.139 1.00 0.00 C ATOM 81 CD PRO A 39 -2.412 0.731 5.024 1.00 0.00 C ATOM 0 HA PRO A 39 -0.198 1.119 7.350 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -2.432 -0.331 8.161 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -2.638 1.363 7.761 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.161 -1.068 5.986 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -4.181 0.337 6.223 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.453 0.154 4.100 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -2.876 1.695 4.818 1.00 0.00 H new ATOM 86 N ALA A 40 -0.109 -1.287 8.288 1.00 0.00 N ATOM 87 CA ALA A 40 0.168 -2.587 8.903 1.00 0.00 C ATOM 88 C ALA A 40 -0.665 -3.779 8.394 1.00 0.00 C ATOM 89 O ALA A 40 -0.294 -4.921 8.654 1.00 0.00 O ATOM 90 CB ALA A 40 -0.027 -2.373 10.400 1.00 0.00 C ATOM 0 H ALA A 40 -0.144 -0.560 9.002 1.00 0.00 H new ATOM 0 HA ALA A 40 1.180 -2.887 8.630 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.164 -3.307 10.929 1.00 0.00 H new ATOM 0 HB2 ALA A 40 0.666 -1.609 10.752 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -1.050 -2.050 10.591 1.00 0.00 H new ATOM 96 N GLU A 41 -1.775 -3.532 7.689 1.00 0.00 N ATOM 97 CA GLU A 41 -2.685 -4.552 7.182 1.00 0.00 C ATOM 98 C GLU A 41 -2.724 -4.589 5.647 1.00 0.00 C ATOM 99 O GLU A 41 -3.506 -5.355 5.084 1.00 0.00 O ATOM 100 CB GLU A 41 -4.074 -4.311 7.791 1.00 0.00 C ATOM 101 CG GLU A 41 -4.638 -2.916 7.464 1.00 0.00 C ATOM 102 CD GLU A 41 -6.033 -2.700 8.034 1.00 0.00 C ATOM 103 OE1 GLU A 41 -6.183 -2.915 9.256 1.00 0.00 O ATOM 104 OE2 GLU A 41 -6.909 -2.303 7.239 1.00 0.00 O ATOM 0 H GLU A 41 -2.069 -2.585 7.451 1.00 0.00 H new ATOM 0 HA GLU A 41 -2.324 -5.535 7.483 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -4.763 -5.071 7.423 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -4.016 -4.430 8.873 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -3.966 -2.155 7.860 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -4.667 -2.784 6.382 1.00 0.00 H new ATOM 109 N CYS A 42 -1.907 -3.783 4.947 1.00 0.00 N ATOM 110 CA CYS A 42 -1.955 -3.698 3.485 1.00 0.00 C ATOM 111 C CYS A 42 -1.669 -5.015 2.720 1.00 0.00 C ATOM 112 O CYS A 42 -0.602 -5.181 2.131 1.00 0.00 O ATOM 113 CB CYS A 42 -1.036 -2.565 3.007 1.00 0.00 C ATOM 114 SG CYS A 42 -1.290 -2.380 1.213 1.00 0.00 S ATOM 0 H CYS A 42 -1.205 -3.181 5.376 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.995 -3.482 3.239 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.270 -1.636 3.526 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.006 -2.798 3.225 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.680 -1.310 0.796 1.00 0.00 H new ATOM 118 N GLU A 43 -2.663 -5.894 2.602 1.00 0.00 N ATOM 119 CA GLU A 43 -2.729 -7.113 1.782 1.00 0.00 C ATOM 120 C GLU A 43 -1.887 -7.142 0.502 1.00 0.00 C ATOM 121 O GLU A 43 -1.429 -8.207 0.076 1.00 0.00 O ATOM 122 CB GLU A 43 -4.174 -7.290 1.292 1.00 0.00 C ATOM 123 CG GLU A 43 -5.324 -7.189 2.302 1.00 0.00 C ATOM 124 CD GLU A 43 -6.646 -7.181 1.549 1.00 0.00 C ATOM 125 OE1 GLU A 43 -6.832 -6.209 0.780 1.00 0.00 O ATOM 126 OE2 GLU A 43 -7.396 -8.167 1.679 1.00 0.00 O ATOM 0 H GLU A 43 -3.528 -5.762 3.127 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.343 -7.886 2.446 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.351 -6.544 0.517 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -4.241 -8.268 0.815 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.291 -8.029 2.995 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.224 -6.281 2.897 1.00 0.00 H new ATOM 131 N LYS A 44 -1.813 -6.012 -0.199 1.00 0.00 N ATOM 132 CA LYS A 44 -1.125 -5.858 -1.458 1.00 0.00 C ATOM 133 C LYS A 44 0.382 -5.831 -1.208 1.00 0.00 C ATOM 134 O LYS A 44 1.154 -6.500 -1.889 1.00 0.00 O ATOM 135 CB LYS A 44 -1.654 -4.569 -2.073 1.00 0.00 C ATOM 136 CG LYS A 44 -3.163 -4.721 -2.319 1.00 0.00 C ATOM 137 CD LYS A 44 -4.046 -3.855 -1.403 1.00 0.00 C ATOM 138 CE LYS A 44 -5.530 -3.840 -1.810 1.00 0.00 C ATOM 139 NZ LYS A 44 -6.256 -5.075 -1.439 1.00 0.00 N ATOM 0 H LYS A 44 -2.253 -5.148 0.117 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.302 -6.684 -2.147 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.463 -3.727 -1.408 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.138 -4.358 -3.010 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.377 -4.466 -3.357 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.437 -5.767 -2.185 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.962 -4.222 -0.380 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.667 -2.833 -1.407 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -6.019 -2.986 -1.341 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.602 -3.696 -2.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.235 -5.020 -1.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.783 -5.897 -1.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.261 -5.177 -0.404 1.00 0.00 H new ATOM 149 N CYS A 45 0.782 -5.091 -0.176 1.00 0.00 N ATOM 150 CA CYS A 45 2.151 -4.952 0.280 1.00 0.00 C ATOM 151 C CYS A 45 2.586 -6.125 1.155 1.00 0.00 C ATOM 152 O CYS A 45 3.741 -6.528 1.095 1.00 0.00 O ATOM 153 CB CYS A 45 2.251 -3.651 1.057 1.00 0.00 C ATOM 154 SG CYS A 45 2.619 -2.224 0.002 1.00 0.00 S ATOM 0 H CYS A 45 0.125 -4.550 0.386 1.00 0.00 H new ATOM 0 HA CYS A 45 2.816 -4.944 -0.583 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.313 -3.475 1.583 1.00 0.00 H new ATOM 0 HB3 CYS A 45 3.028 -3.746 1.815 1.00 0.00 H new ATOM 0 HG CYS A 45 2.687 -1.151 0.732 1.00 0.00 H new ATOM 158 N ALA A 46 1.669 -6.716 1.920 1.00 0.00 N ATOM 159 CA ALA A 46 1.899 -7.976 2.619 1.00 0.00 C ATOM 160 C ALA A 46 2.503 -9.046 1.697 1.00 0.00 C ATOM 161 O ALA A 46 3.150 -9.975 2.173 1.00 0.00 O ATOM 162 CB ALA A 46 0.588 -8.454 3.246 1.00 0.00 C ATOM 0 H ALA A 46 0.738 -6.329 2.072 1.00 0.00 H new ATOM 0 HA ALA A 46 2.631 -7.805 3.408 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.757 -9.395 3.769 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.228 -7.706 3.952 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.157 -8.602 2.464 1.00 0.00 H new ATOM 168 N LYS A 47 2.288 -8.913 0.381 1.00 0.00 N ATOM 169 CA LYS A 47 2.976 -9.694 -0.630 1.00 0.00 C ATOM 170 C LYS A 47 4.470 -9.333 -0.693 1.00 0.00 C ATOM 171 O LYS A 47 5.282 -10.159 -0.283 1.00 0.00 O ATOM 172 CB LYS A 47 2.267 -9.576 -1.980 1.00 0.00 C ATOM 173 CG LYS A 47 0.788 -9.906 -1.785 1.00 0.00 C ATOM 174 CD LYS A 47 0.020 -10.011 -3.108 1.00 0.00 C ATOM 175 CE LYS A 47 -1.499 -9.830 -2.938 1.00 0.00 C ATOM 176 NZ LYS A 47 -1.991 -10.255 -1.607 1.00 0.00 N ATOM 0 H LYS A 47 1.619 -8.247 -0.006 1.00 0.00 H new ATOM 0 HA LYS A 47 2.935 -10.746 -0.349 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.380 -8.568 -2.380 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.715 -10.258 -2.703 1.00 0.00 H new ATOM 0 HG2 LYS A 47 0.700 -10.848 -1.244 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.328 -9.137 -1.164 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.395 -9.257 -3.800 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.216 -10.984 -3.559 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -1.753 -8.782 -3.095 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -2.015 -10.402 -3.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -3.030 -10.286 -1.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -1.618 -11.200 -1.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -1.671 -9.577 -0.886 1.00 0.00 H new ATOM 186 N ASP A 48 4.840 -8.130 -1.177 1.00 0.00 N ATOM 187 CA ASP A 48 6.246 -7.696 -1.152 1.00 0.00 C ATOM 188 C ASP A 48 6.419 -6.178 -1.296 1.00 0.00 C ATOM 189 O ASP A 48 7.177 -5.662 -2.118 1.00 0.00 O ATOM 190 CB ASP A 48 7.057 -8.489 -2.177 1.00 0.00 C ATOM 191 CG ASP A 48 8.536 -8.159 -2.101 1.00 0.00 C ATOM 192 OD1 ASP A 48 9.030 -7.970 -0.966 1.00 0.00 O ATOM 193 OD2 ASP A 48 9.143 -7.842 -3.148 1.00 0.00 O ATOM 0 H ASP A 48 4.194 -7.453 -1.583 1.00 0.00 H new ATOM 0 HA ASP A 48 6.642 -7.919 -0.161 1.00 0.00 H new ATOM 0 HB2 ASP A 48 6.913 -9.556 -2.007 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.687 -8.273 -3.179 1.00 0.00 H new ATOM 197 N CYS A 49 5.702 -5.459 -0.447 1.00 0.00 N ATOM 198 CA CYS A 49 5.629 -3.991 -0.422 1.00 0.00 C ATOM 199 C CYS A 49 5.561 -3.386 -1.849 1.00 0.00 C ATOM 200 O CYS A 49 6.457 -2.659 -2.272 1.00 0.00 O ATOM 201 CB CYS A 49 6.729 -3.391 0.494 1.00 0.00 C ATOM 202 SG CYS A 49 6.567 -1.589 0.521 1.00 0.00 S ATOM 0 H CYS A 49 5.128 -5.892 0.277 1.00 0.00 H new ATOM 0 HA CYS A 49 4.685 -3.697 0.036 1.00 0.00 H new ATOM 0 HB2 CYS A 49 6.636 -3.791 1.504 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.716 -3.673 0.129 1.00 0.00 H new ATOM 0 HG CYS A 49 6.502 -1.141 -0.698 1.00 0.00 H new ATOM 206 N VAL A 50 4.481 -3.671 -2.596 1.00 0.00 N ATOM 207 CA VAL A 50 4.318 -3.374 -4.035 1.00 0.00 C ATOM 208 C VAL A 50 4.978 -2.079 -4.538 1.00 0.00 C ATOM 209 O VAL A 50 5.414 -2.001 -5.685 1.00 0.00 O ATOM 210 CB VAL A 50 2.827 -3.301 -4.465 1.00 0.00 C ATOM 211 CG1 VAL A 50 1.801 -4.303 -3.932 1.00 0.00 C ATOM 212 CG2 VAL A 50 2.209 -2.013 -3.966 1.00 0.00 C ATOM 0 H VAL A 50 3.662 -4.134 -2.200 1.00 0.00 H new ATOM 0 HA VAL A 50 4.835 -4.220 -4.489 1.00 0.00 H new ATOM 0 HB VAL A 50 2.960 -3.468 -5.534 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.821 -4.079 -4.353 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.096 -5.313 -4.217 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.754 -4.232 -2.845 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.164 -1.969 -4.271 1.00 0.00 H new ATOM 0 HG22 VAL A 50 2.271 -1.977 -2.878 1.00 0.00 H new ATOM 0 HG23 VAL A 50 2.746 -1.164 -4.388 1.00 0.00 H new ATOM 222 N CYS A 51 4.943 -1.034 -3.707 1.00 0.00 N ATOM 223 CA CYS A 51 5.278 0.328 -4.051 1.00 0.00 C ATOM 224 C CYS A 51 6.777 0.475 -4.240 1.00 0.00 C ATOM 225 O CYS A 51 7.166 1.385 -4.956 1.00 0.00 O ATOM 226 CB CYS A 51 4.796 1.292 -2.950 1.00 0.00 C ATOM 227 SG CYS A 51 3.164 0.881 -2.240 1.00 0.00 S ATOM 0 H CYS A 51 4.665 -1.132 -2.731 1.00 0.00 H new ATOM 0 HA CYS A 51 4.778 0.577 -4.987 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.534 1.304 -2.148 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.755 2.301 -3.361 1.00 0.00 H new ATOM 0 HG CYS A 51 3.264 -0.194 -1.516 1.00 0.00 H new ATOM 231 N LYS A 52 7.589 -0.380 -3.600 1.00 0.00 N ATOM 232 CA LYS A 52 9.048 -0.272 -3.451 1.00 0.00 C ATOM 233 C LYS A 52 9.793 0.811 -4.224 1.00 0.00 C ATOM 234 O LYS A 52 10.597 1.535 -3.637 1.00 0.00 O ATOM 235 CB LYS A 52 9.741 -1.627 -3.675 1.00 0.00 C ATOM 236 CG LYS A 52 9.705 -2.589 -2.477 1.00 0.00 C ATOM 237 CD LYS A 52 10.855 -3.594 -2.671 1.00 0.00 C ATOM 238 CE LYS A 52 10.859 -4.707 -1.621 1.00 0.00 C ATOM 239 NZ LYS A 52 9.782 -5.680 -1.869 1.00 0.00 N ATOM 0 H LYS A 52 7.222 -1.216 -3.145 1.00 0.00 H new ATOM 0 HA LYS A 52 9.121 0.063 -2.416 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.274 -2.118 -4.529 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.782 -1.444 -3.942 1.00 0.00 H new ATOM 0 HG2 LYS A 52 9.824 -2.043 -1.541 1.00 0.00 H new ATOM 0 HG3 LYS A 52 8.746 -3.105 -2.426 1.00 0.00 H new ATOM 0 HD2 LYS A 52 10.778 -4.038 -3.663 1.00 0.00 H new ATOM 0 HD3 LYS A 52 11.806 -3.062 -2.632 1.00 0.00 H new ATOM 0 HE2 LYS A 52 11.822 -5.217 -1.632 1.00 0.00 H new ATOM 0 HE3 LYS A 52 10.739 -4.274 -0.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 9.745 -6.364 -1.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 8.872 -5.181 -1.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 9.967 -6.183 -2.760 1.00 0.00 H new ATOM 332 N ALA A 61 3.420 10.225 0.786 1.00 0.00 N ATOM 333 CA ALA A 61 2.262 10.960 0.293 1.00 0.00 C ATOM 334 C ALA A 61 0.907 10.325 0.601 1.00 0.00 C ATOM 335 O ALA A 61 -0.006 10.424 -0.215 1.00 0.00 O ATOM 336 CB ALA A 61 2.425 11.191 -1.212 1.00 0.00 C ATOM 0 HA ALA A 61 2.245 11.904 0.837 1.00 0.00 H new ATOM 0 HB1 ALA A 61 1.563 11.740 -1.591 1.00 0.00 H new ATOM 0 HB2 ALA A 61 3.332 11.767 -1.396 1.00 0.00 H new ATOM 0 HB3 ALA A 61 2.496 10.230 -1.722 1.00 0.00 H new ATOM 342 N GLU A 62 0.751 9.702 1.773 1.00 0.00 N ATOM 343 CA GLU A 62 -0.522 9.281 2.366 1.00 0.00 C ATOM 344 C GLU A 62 -1.397 8.286 1.575 1.00 0.00 C ATOM 345 O GLU A 62 -2.359 7.760 2.130 1.00 0.00 O ATOM 346 CB GLU A 62 -1.372 10.510 2.751 1.00 0.00 C ATOM 347 CG GLU A 62 -0.765 11.907 2.667 1.00 0.00 C ATOM 348 CD GLU A 62 -1.810 12.987 2.897 1.00 0.00 C ATOM 349 OE1 GLU A 62 -2.715 13.058 2.032 1.00 0.00 O ATOM 350 OE2 GLU A 62 -1.716 13.695 3.918 1.00 0.00 O ATOM 0 H GLU A 62 1.549 9.466 2.363 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.197 8.710 3.235 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -2.260 10.503 2.119 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -1.710 10.363 3.777 1.00 0.00 H new ATOM 0 HG2 GLU A 62 0.029 12.004 3.408 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -0.306 12.047 1.688 1.00 0.00 H new ATOM 355 N LYS A 63 -1.121 8.049 0.288 1.00 0.00 N ATOM 356 CA LYS A 63 -1.996 7.334 -0.633 1.00 0.00 C ATOM 357 C LYS A 63 -1.250 7.094 -1.956 1.00 0.00 C ATOM 358 O LYS A 63 -0.545 7.991 -2.413 1.00 0.00 O ATOM 359 CB LYS A 63 -3.264 8.183 -0.843 1.00 0.00 C ATOM 360 CG LYS A 63 -2.956 9.682 -1.055 1.00 0.00 C ATOM 361 CD LYS A 63 -4.242 10.484 -1.297 1.00 0.00 C ATOM 362 CE LYS A 63 -4.984 10.820 0.008 1.00 0.00 C ATOM 363 NZ LYS A 63 -4.536 12.100 0.605 1.00 0.00 N ATOM 0 H LYS A 63 -0.254 8.361 -0.150 1.00 0.00 H new ATOM 0 HA LYS A 63 -2.284 6.362 -0.232 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -3.810 7.804 -1.707 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -3.918 8.070 0.022 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -2.437 10.076 -0.181 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -2.284 9.801 -1.905 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -3.996 11.409 -1.819 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -4.903 9.915 -1.950 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -6.055 10.871 -0.190 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -4.830 10.015 0.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -5.284 12.476 1.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -3.674 11.939 1.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -4.335 12.785 -0.152 1.00 0.00 H new ATOM 373 N CYS A 64 -1.339 5.886 -2.533 1.00 0.00 N ATOM 374 CA CYS A 64 -0.584 5.500 -3.730 1.00 0.00 C ATOM 375 C CYS A 64 -1.505 5.112 -4.891 1.00 0.00 C ATOM 376 O CYS A 64 -2.703 5.400 -4.856 1.00 0.00 O ATOM 377 CB CYS A 64 0.420 4.407 -3.348 1.00 0.00 C ATOM 378 SG CYS A 64 -0.393 2.866 -2.941 1.00 0.00 S ATOM 0 H CYS A 64 -1.943 5.145 -2.177 1.00 0.00 H new ATOM 0 HA CYS A 64 -0.023 6.356 -4.104 1.00 0.00 H new ATOM 0 HB2 CYS A 64 1.112 4.245 -4.174 1.00 0.00 H new ATOM 0 HB3 CYS A 64 1.013 4.740 -2.496 1.00 0.00 H new ATOM 0 HG CYS A 64 0.499 1.974 -2.627 1.00 0.00 H new ATOM 382 N SER A 65 -1.007 4.441 -5.930 1.00 0.00 N ATOM 383 CA SER A 65 -1.869 4.029 -7.034 1.00 0.00 C ATOM 384 C SER A 65 -1.458 2.690 -7.625 1.00 0.00 C ATOM 385 O SER A 65 -1.333 2.526 -8.837 1.00 0.00 O ATOM 386 CB SER A 65 -2.014 5.163 -8.055 1.00 0.00 C ATOM 387 OG SER A 65 -2.820 6.189 -7.500 1.00 0.00 O ATOM 0 H SER A 65 -0.027 4.175 -6.029 1.00 0.00 H new ATOM 0 HA SER A 65 -2.870 3.844 -6.644 1.00 0.00 H new ATOM 0 HB2 SER A 65 -1.033 5.558 -8.320 1.00 0.00 H new ATOM 0 HB3 SER A 65 -2.465 4.786 -8.973 1.00 0.00 H new ATOM 0 HG SER A 65 -3.010 5.984 -6.561 1.00 0.00 H new ATOM 392 N CYS A 66 -1.306 1.722 -6.718 1.00 0.00 N ATOM 393 CA CYS A 66 -1.214 0.302 -7.043 1.00 0.00 C ATOM 394 C CYS A 66 -2.179 -0.470 -6.151 1.00 0.00 C ATOM 395 O CYS A 66 -3.139 -1.081 -6.602 1.00 0.00 O ATOM 396 CB CYS A 66 0.218 -0.254 -6.977 1.00 0.00 C ATOM 397 SG CYS A 66 1.337 0.643 -5.870 1.00 0.00 S ATOM 0 H CYS A 66 -1.242 1.910 -5.718 1.00 0.00 H new ATOM 0 HA CYS A 66 -1.502 0.174 -8.086 1.00 0.00 H new ATOM 0 HB2 CYS A 66 0.173 -1.295 -6.658 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.641 -0.246 -7.981 1.00 0.00 H new ATOM 0 HG CYS A 66 2.554 0.224 -6.050 1.00 0.00 H new ATOM 401 N CYS A 67 -1.924 -0.372 -4.852 1.00 0.00 N ATOM 402 CA CYS A 67 -2.720 -0.976 -3.797 1.00 0.00 C ATOM 403 C CYS A 67 -4.185 -0.545 -3.821 1.00 0.00 C ATOM 404 O CYS A 67 -5.075 -1.340 -3.522 1.00 0.00 O ATOM 405 CB CYS A 67 -2.071 -0.611 -2.466 1.00 0.00 C ATOM 406 SG CYS A 67 -0.359 -1.119 -2.494 1.00 0.00 S ATOM 0 H CYS A 67 -1.125 0.151 -4.493 1.00 0.00 H new ATOM 0 HA CYS A 67 -2.736 -2.055 -3.948 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -2.142 0.463 -2.295 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -2.595 -1.100 -1.645 1.00 0.00 H new ATOM 0 HG CYS A 67 0.204 -0.810 -1.364 1.00 0.00 H new