USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 213 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 1 SER N :NH3+ -158:sc= -1.08 (180deg=-1.8!) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -153:sc= -0.0881 (180deg=-0.515) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -75:sc= 1.09 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 60:sc= -1.36! USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 69:sc= -0.97! USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 8.213 5.544 -0.673 1.00 0.00 N ATOM 2 CA SER A 1 8.893 4.448 0.075 1.00 0.00 C ATOM 3 C SER A 1 7.851 3.623 0.831 1.00 0.00 C ATOM 4 O SER A 1 7.169 4.123 1.703 1.00 0.00 O ATOM 5 CB SER A 1 9.886 5.050 1.069 1.00 0.00 C ATOM 6 OG SER A 1 9.913 4.252 2.245 1.00 0.00 O ATOM 0 H1 SER A 1 8.822 5.862 -1.454 1.00 0.00 H new ATOM 0 H2 SER A 1 7.312 5.195 -1.057 1.00 0.00 H new ATOM 0 H3 SER A 1 8.030 6.341 -0.031 1.00 0.00 H new ATOM 0 HA SER A 1 9.425 3.805 -0.626 1.00 0.00 H new ATOM 0 HB2 SER A 1 10.880 5.097 0.625 1.00 0.00 H new ATOM 0 HB3 SER A 1 9.598 6.072 1.315 1.00 0.00 H new ATOM 0 HG SER A 1 10.550 4.634 2.885 1.00 0.00 H new ATOM 14 N PRO A 2 7.764 2.376 0.455 1.00 0.00 N ATOM 15 CA PRO A 2 6.826 1.419 1.043 1.00 0.00 C ATOM 16 C PRO A 2 7.262 0.890 2.394 1.00 0.00 C ATOM 17 O PRO A 2 8.429 0.829 2.727 1.00 0.00 O ATOM 18 CB PRO A 2 6.684 0.355 -0.031 1.00 0.00 C ATOM 19 CG PRO A 2 7.886 0.517 -0.992 1.00 0.00 C ATOM 20 CD PRO A 2 8.598 1.800 -0.609 1.00 0.00 C ATOM 0 HA PRO A 2 5.867 1.873 1.292 1.00 0.00 H new ATOM 0 HB2 PRO A 2 6.676 -0.641 0.412 1.00 0.00 H new ATOM 0 HB3 PRO A 2 5.743 0.473 -0.568 1.00 0.00 H new ATOM 0 HG2 PRO A 2 8.560 -0.336 -0.912 1.00 0.00 H new ATOM 0 HG3 PRO A 2 7.548 0.559 -2.027 1.00 0.00 H new ATOM 0 HD2 PRO A 2 9.611 1.603 -0.257 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.682 2.477 -1.459 1.00 0.00 H new ATOM 28 N CYS A 3 6.284 0.565 3.197 1.00 0.00 N ATOM 29 CA CYS A 3 6.553 0.097 4.572 1.00 0.00 C ATOM 30 C CYS A 3 7.253 -1.262 4.578 1.00 0.00 C ATOM 31 O CYS A 3 7.745 -1.734 3.573 1.00 0.00 O ATOM 32 CB CYS A 3 5.238 0.046 5.362 1.00 0.00 C ATOM 33 SG CYS A 3 3.931 -0.840 4.456 1.00 0.00 S ATOM 0 H CYS A 3 5.296 0.608 2.946 1.00 0.00 H new ATOM 0 HA CYS A 3 7.230 0.803 5.053 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.410 -0.443 6.321 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.905 1.061 5.578 1.00 0.00 H new ATOM 38 N GLN A 4 7.335 -1.866 5.731 1.00 0.00 N ATOM 39 CA GLN A 4 8.050 -3.180 5.860 1.00 0.00 C ATOM 40 C GLN A 4 7.161 -4.351 5.432 1.00 0.00 C ATOM 41 O GLN A 4 7.430 -5.491 5.756 1.00 0.00 O ATOM 42 CB GLN A 4 8.476 -3.380 7.315 1.00 0.00 C ATOM 43 CG GLN A 4 8.908 -2.039 7.905 1.00 0.00 C ATOM 44 CD GLN A 4 10.133 -2.247 8.797 1.00 0.00 C ATOM 45 OE1 GLN A 4 11.194 -1.724 8.523 1.00 0.00 O ATOM 46 NE2 GLN A 4 10.030 -2.996 9.860 1.00 0.00 N ATOM 0 H GLN A 4 6.936 -1.508 6.599 1.00 0.00 H new ATOM 0 HA GLN A 4 8.921 -3.157 5.204 1.00 0.00 H new ATOM 0 HB2 GLN A 4 7.651 -3.796 7.893 1.00 0.00 H new ATOM 0 HB3 GLN A 4 9.296 -4.096 7.370 1.00 0.00 H new ATOM 0 HG2 GLN A 4 9.142 -1.336 7.106 1.00 0.00 H new ATOM 0 HG3 GLN A 4 8.093 -1.604 8.483 1.00 0.00 H new ATOM 0 HE21 GLN A 4 9.139 -3.435 10.090 1.00 0.00 H new ATOM 0 HE22 GLN A 4 10.841 -3.142 10.461 1.00 0.00 H new ATOM 55 N LYS A 5 6.115 -4.090 4.712 1.00 0.00 N ATOM 56 CA LYS A 5 5.220 -5.194 4.266 1.00 0.00 C ATOM 57 C LYS A 5 4.722 -4.906 2.852 1.00 0.00 C ATOM 58 O LYS A 5 3.824 -5.550 2.347 1.00 0.00 O ATOM 59 CB LYS A 5 4.034 -5.265 5.209 1.00 0.00 C ATOM 60 CG LYS A 5 4.324 -6.299 6.295 1.00 0.00 C ATOM 61 CD LYS A 5 3.741 -5.830 7.630 1.00 0.00 C ATOM 62 CE LYS A 5 4.526 -6.471 8.778 1.00 0.00 C ATOM 63 NZ LYS A 5 3.676 -6.524 10.001 1.00 0.00 N ATOM 0 H LYS A 5 5.836 -3.157 4.409 1.00 0.00 H new ATOM 0 HA LYS A 5 5.763 -6.139 4.272 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.851 -4.289 5.658 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.132 -5.538 4.660 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.893 -7.261 6.018 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.400 -6.447 6.390 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.793 -4.744 7.701 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.688 -6.104 7.697 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.841 -7.476 8.499 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.431 -5.897 8.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.213 -6.960 10.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.396 -5.559 10.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.825 -7.090 9.808 1.00 0.00 H new ATOM 77 N CYS A 6 5.287 -3.920 2.231 1.00 0.00 N ATOM 78 CA CYS A 6 4.866 -3.527 0.870 1.00 0.00 C ATOM 79 C CYS A 6 5.942 -3.896 -0.147 1.00 0.00 C ATOM 80 O CYS A 6 5.655 -4.190 -1.290 1.00 0.00 O ATOM 81 CB CYS A 6 4.719 -2.018 0.875 1.00 0.00 C ATOM 82 SG CYS A 6 2.987 -1.592 0.767 1.00 0.00 S ATOM 0 H CYS A 6 6.042 -3.356 2.621 1.00 0.00 H new ATOM 0 HA CYS A 6 3.939 -4.033 0.602 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.151 -1.602 1.785 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.265 -1.585 0.036 1.00 0.00 H new ATOM 87 N THR A 7 7.182 -3.849 0.250 1.00 0.00 N ATOM 88 CA THR A 7 8.274 -4.160 -0.711 1.00 0.00 C ATOM 89 C THR A 7 7.981 -5.462 -1.428 1.00 0.00 C ATOM 90 O THR A 7 7.388 -5.473 -2.488 1.00 0.00 O ATOM 91 CB THR A 7 9.612 -4.248 0.030 1.00 0.00 C ATOM 92 OG1 THR A 7 9.870 -3.013 0.682 1.00 0.00 O ATOM 93 CG2 THR A 7 10.735 -4.544 -0.965 1.00 0.00 C ATOM 0 H THR A 7 7.485 -3.610 1.194 1.00 0.00 H new ATOM 0 HA THR A 7 8.335 -3.362 -1.451 1.00 0.00 H new ATOM 0 HB THR A 7 9.565 -5.049 0.768 1.00 0.00 H new ATOM 0 HG1 THR A 7 10.725 -3.067 1.158 1.00 0.00 H new ATOM 0 HG21 THR A 7 11.685 -4.606 -0.434 1.00 0.00 H new ATOM 0 HG22 THR A 7 10.537 -5.492 -1.466 1.00 0.00 H new ATOM 0 HG23 THR A 7 10.785 -3.746 -1.706 1.00 0.00 H new ATOM 101 N SER A 8 8.355 -6.563 -0.865 1.00 0.00 N ATOM 102 CA SER A 8 8.052 -7.844 -1.532 1.00 0.00 C ATOM 103 C SER A 8 6.684 -8.296 -1.043 1.00 0.00 C ATOM 104 O SER A 8 6.386 -9.473 -0.997 1.00 0.00 O ATOM 105 CB SER A 8 9.109 -8.886 -1.162 1.00 0.00 C ATOM 106 OG SER A 8 9.304 -9.767 -2.260 1.00 0.00 O ATOM 0 H SER A 8 8.854 -6.633 0.022 1.00 0.00 H new ATOM 0 HA SER A 8 8.055 -7.726 -2.616 1.00 0.00 H new ATOM 0 HB2 SER A 8 10.047 -8.394 -0.905 1.00 0.00 H new ATOM 0 HB3 SER A 8 8.791 -9.447 -0.283 1.00 0.00 H new ATOM 0 HG SER A 8 9.982 -10.435 -2.027 1.00 0.00 H new ATOM 112 N GLY A 9 5.845 -7.364 -0.653 1.00 0.00 N ATOM 113 CA GLY A 9 4.505 -7.774 -0.148 1.00 0.00 C ATOM 114 C GLY A 9 3.441 -6.703 -0.416 1.00 0.00 C ATOM 115 O GLY A 9 2.482 -6.597 0.322 1.00 0.00 O ATOM 0 H GLY A 9 6.028 -6.361 -0.663 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.208 -8.708 -0.624 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.564 -7.967 0.923 1.00 0.00 H new ATOM 119 N CYS A 10 3.564 -5.916 -1.453 1.00 0.00 N ATOM 120 CA CYS A 10 2.499 -4.899 -1.694 1.00 0.00 C ATOM 121 C CYS A 10 1.185 -5.632 -1.916 1.00 0.00 C ATOM 122 O CYS A 10 1.014 -6.340 -2.889 1.00 0.00 O ATOM 123 CB CYS A 10 2.798 -4.043 -2.923 1.00 0.00 C ATOM 124 SG CYS A 10 1.608 -2.674 -2.966 1.00 0.00 S ATOM 0 H CYS A 10 4.331 -5.930 -2.125 1.00 0.00 H new ATOM 0 HA CYS A 10 2.449 -4.238 -0.829 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.817 -3.659 -2.880 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.721 -4.642 -3.831 1.00 0.00 H new ATOM 129 N LYS A 11 0.264 -5.496 -1.012 1.00 0.00 N ATOM 130 CA LYS A 11 -1.029 -6.224 -1.175 1.00 0.00 C ATOM 131 C LYS A 11 -2.198 -5.256 -1.410 1.00 0.00 C ATOM 132 O LYS A 11 -3.338 -5.670 -1.473 1.00 0.00 O ATOM 133 CB LYS A 11 -1.300 -7.047 0.084 1.00 0.00 C ATOM 134 CG LYS A 11 -0.532 -8.368 0.003 1.00 0.00 C ATOM 135 CD LYS A 11 -0.646 -9.109 1.337 1.00 0.00 C ATOM 136 CE LYS A 11 -0.464 -10.610 1.106 1.00 0.00 C ATOM 137 NZ LYS A 11 -1.658 -11.152 0.398 1.00 0.00 N ATOM 0 H LYS A 11 0.343 -4.920 -0.174 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.948 -6.872 -2.048 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.994 -6.489 0.969 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.368 -7.240 0.183 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.932 -8.984 -0.802 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.515 -8.178 -0.231 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.109 -8.744 2.033 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.618 -8.916 1.790 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.435 -10.792 0.517 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.330 -11.122 2.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.773 -12.159 0.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.506 -10.629 0.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.530 -11.047 -0.629 1.00 0.00 H new ATOM 151 N CYS A 12 -1.950 -3.978 -1.526 1.00 0.00 N ATOM 152 CA CYS A 12 -3.056 -3.034 -1.734 1.00 0.00 C ATOM 153 C CYS A 12 -3.532 -3.055 -3.186 1.00 0.00 C ATOM 154 O CYS A 12 -2.817 -2.679 -4.094 1.00 0.00 O ATOM 155 CB CYS A 12 -2.561 -1.640 -1.398 1.00 0.00 C ATOM 156 SG CYS A 12 -1.477 -1.688 0.042 1.00 0.00 S ATOM 0 H CYS A 12 -1.021 -3.558 -1.484 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.892 -3.320 -1.095 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.025 -1.222 -2.250 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.409 -0.984 -1.201 1.00 0.00 H new ATOM 161 N ALA A 13 -4.752 -3.454 -3.403 1.00 0.00 N ATOM 162 CA ALA A 13 -5.304 -3.459 -4.784 1.00 0.00 C ATOM 163 C ALA A 13 -6.070 -2.149 -4.980 1.00 0.00 C ATOM 164 O ALA A 13 -6.290 -1.694 -6.085 1.00 0.00 O ATOM 165 CB ALA A 13 -6.255 -4.645 -4.957 1.00 0.00 C ATOM 0 H ALA A 13 -5.394 -3.778 -2.680 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.503 -3.549 -5.517 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.657 -4.644 -5.970 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.713 -5.574 -4.782 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.074 -4.562 -4.242 1.00 0.00 H new ATOM 171 N THR A 14 -6.463 -1.541 -3.893 1.00 0.00 N ATOM 172 CA THR A 14 -7.202 -0.251 -3.957 1.00 0.00 C ATOM 173 C THR A 14 -6.868 0.551 -2.698 1.00 0.00 C ATOM 174 O THR A 14 -6.007 0.174 -1.929 1.00 0.00 O ATOM 175 CB THR A 14 -8.707 -0.524 -4.007 1.00 0.00 C ATOM 176 OG1 THR A 14 -8.993 -1.720 -3.294 1.00 0.00 O ATOM 177 CG2 THR A 14 -9.152 -0.674 -5.464 1.00 0.00 C ATOM 0 H THR A 14 -6.299 -1.891 -2.949 1.00 0.00 H new ATOM 0 HA THR A 14 -6.915 0.306 -4.849 1.00 0.00 H new ATOM 0 HB THR A 14 -9.244 0.308 -3.551 1.00 0.00 H new ATOM 0 HG1 THR A 14 -9.957 -1.896 -3.323 1.00 0.00 H new ATOM 0 HG21 THR A 14 -10.224 -0.868 -5.499 1.00 0.00 H new ATOM 0 HG22 THR A 14 -8.932 0.245 -6.008 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.617 -1.505 -5.924 1.00 0.00 H new ATOM 185 N LYS A 15 -7.534 1.647 -2.474 1.00 0.00 N ATOM 186 CA LYS A 15 -7.237 2.452 -1.254 1.00 0.00 C ATOM 187 C LYS A 15 -7.866 1.777 -0.033 1.00 0.00 C ATOM 188 O LYS A 15 -7.447 1.994 1.086 1.00 0.00 O ATOM 189 CB LYS A 15 -7.811 3.861 -1.416 1.00 0.00 C ATOM 190 CG LYS A 15 -9.301 3.772 -1.752 1.00 0.00 C ATOM 191 CD LYS A 15 -10.105 4.571 -0.723 1.00 0.00 C ATOM 192 CE LYS A 15 -10.154 6.041 -1.145 1.00 0.00 C ATOM 193 NZ LYS A 15 -9.427 6.871 -0.142 1.00 0.00 N ATOM 0 H LYS A 15 -8.267 2.020 -3.077 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.158 2.518 -1.116 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.668 4.431 -0.498 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.281 4.392 -2.206 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.483 4.162 -2.754 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -9.623 2.731 -1.752 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -11.116 4.170 -0.644 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.648 4.479 0.262 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.702 6.163 -2.130 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.189 6.373 -1.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.460 7.870 -0.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.877 6.763 0.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.436 6.560 -0.086 1.00 0.00 H new ATOM 207 N GLU A 16 -8.857 0.951 -0.234 1.00 0.00 N ATOM 208 CA GLU A 16 -9.484 0.260 0.928 1.00 0.00 C ATOM 209 C GLU A 16 -8.439 -0.653 1.565 1.00 0.00 C ATOM 210 O GLU A 16 -8.253 -0.662 2.766 1.00 0.00 O ATOM 211 CB GLU A 16 -10.675 -0.575 0.457 1.00 0.00 C ATOM 212 CG GLU A 16 -11.954 -0.055 1.118 1.00 0.00 C ATOM 213 CD GLU A 16 -12.849 0.587 0.057 1.00 0.00 C ATOM 214 OE1 GLU A 16 -12.945 0.031 -1.024 1.00 0.00 O ATOM 215 OE2 GLU A 16 -13.423 1.624 0.345 1.00 0.00 O ATOM 0 H GLU A 16 -9.257 0.726 -1.145 1.00 0.00 H new ATOM 0 HA GLU A 16 -9.836 0.995 1.652 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -10.765 -0.520 -0.628 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -10.521 -1.624 0.712 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -12.482 -0.873 1.608 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -11.707 0.673 1.891 1.00 0.00 H new ATOM 222 N GLU A 17 -7.739 -1.407 0.763 1.00 0.00 N ATOM 223 CA GLU A 17 -6.686 -2.303 1.313 1.00 0.00 C ATOM 224 C GLU A 17 -5.463 -1.451 1.653 1.00 0.00 C ATOM 225 O GLU A 17 -4.767 -1.695 2.618 1.00 0.00 O ATOM 226 CB GLU A 17 -6.306 -3.352 0.266 1.00 0.00 C ATOM 227 CG GLU A 17 -7.567 -3.857 -0.439 1.00 0.00 C ATOM 228 CD GLU A 17 -8.562 -4.378 0.599 1.00 0.00 C ATOM 229 OE1 GLU A 17 -9.304 -3.573 1.136 1.00 0.00 O ATOM 230 OE2 GLU A 17 -8.565 -5.575 0.839 1.00 0.00 O ATOM 0 H GLU A 17 -7.852 -1.441 -0.250 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.052 -2.811 2.205 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.619 -2.921 -0.462 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.786 -4.183 0.742 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -8.019 -3.052 -1.018 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.310 -4.650 -1.141 1.00 0.00 H new ATOM 237 N CYS A 18 -5.208 -0.442 0.864 1.00 0.00 N ATOM 238 CA CYS A 18 -4.048 0.449 1.128 1.00 0.00 C ATOM 239 C CYS A 18 -4.203 1.084 2.492 1.00 0.00 C ATOM 240 O CYS A 18 -3.249 1.451 3.140 1.00 0.00 O ATOM 241 CB CYS A 18 -4.035 1.559 0.109 1.00 0.00 C ATOM 242 SG CYS A 18 -2.422 2.367 0.172 1.00 0.00 S ATOM 0 H CYS A 18 -5.760 -0.197 0.042 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.130 -0.136 1.078 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.222 1.161 -0.888 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.828 2.277 0.319 1.00 0.00 H new ATOM 247 N SER A 19 -5.413 1.231 2.912 1.00 0.00 N ATOM 248 CA SER A 19 -5.679 1.851 4.237 1.00 0.00 C ATOM 249 C SER A 19 -5.419 0.805 5.309 1.00 0.00 C ATOM 250 O SER A 19 -5.085 1.105 6.438 1.00 0.00 O ATOM 251 CB SER A 19 -7.140 2.285 4.306 1.00 0.00 C ATOM 252 OG SER A 19 -7.924 1.214 4.816 1.00 0.00 O ATOM 0 H SER A 19 -6.245 0.947 2.394 1.00 0.00 H new ATOM 0 HA SER A 19 -5.036 2.719 4.386 1.00 0.00 H new ATOM 0 HB2 SER A 19 -7.241 3.162 4.946 1.00 0.00 H new ATOM 0 HB3 SER A 19 -7.494 2.571 3.315 1.00 0.00 H new ATOM 0 HG SER A 19 -8.042 0.535 4.120 1.00 0.00 H new ATOM 258 N LYS A 20 -5.594 -0.426 4.946 1.00 0.00 N ATOM 259 CA LYS A 20 -5.392 -1.540 5.904 1.00 0.00 C ATOM 260 C LYS A 20 -3.902 -1.756 6.187 1.00 0.00 C ATOM 261 O LYS A 20 -3.527 -2.149 7.274 1.00 0.00 O ATOM 262 CB LYS A 20 -5.992 -2.808 5.299 1.00 0.00 C ATOM 263 CG LYS A 20 -6.666 -3.633 6.397 1.00 0.00 C ATOM 264 CD LYS A 20 -7.348 -4.854 5.774 1.00 0.00 C ATOM 265 CE LYS A 20 -8.855 -4.608 5.680 1.00 0.00 C ATOM 266 NZ LYS A 20 -9.300 -4.798 4.271 1.00 0.00 N ATOM 0 H LYS A 20 -5.874 -0.715 4.009 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.881 -1.298 6.848 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.718 -2.547 4.529 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.212 -3.396 4.815 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.927 -3.952 7.132 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.399 -3.024 6.926 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.938 -5.046 4.782 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.151 -5.740 6.377 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -9.388 -5.295 6.337 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -9.091 -3.598 6.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -10.324 -4.631 4.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.799 -4.126 3.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -9.087 -5.770 3.968 1.00 0.00 H new ATOM 280 N THR A 21 -3.044 -1.520 5.231 1.00 0.00 N ATOM 281 CA THR A 21 -1.590 -1.738 5.490 1.00 0.00 C ATOM 282 C THR A 21 -0.841 -0.407 5.464 1.00 0.00 C ATOM 283 O THR A 21 0.272 -0.294 5.937 1.00 0.00 O ATOM 284 CB THR A 21 -1.012 -2.694 4.439 1.00 0.00 C ATOM 285 OG1 THR A 21 -0.503 -1.946 3.346 1.00 0.00 O ATOM 286 CG2 THR A 21 -2.108 -3.639 3.943 1.00 0.00 C ATOM 0 H THR A 21 -3.281 -1.191 4.295 1.00 0.00 H new ATOM 0 HA THR A 21 -1.470 -2.183 6.478 1.00 0.00 H new ATOM 0 HB THR A 21 -0.208 -3.277 4.887 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.205 -1.346 3.661 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.694 -4.317 3.196 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.497 -4.217 4.781 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.915 -3.058 3.497 1.00 0.00 H new ATOM 294 N CYS A 22 -1.460 0.598 4.940 1.00 0.00 N ATOM 295 CA CYS A 22 -0.809 1.952 4.898 1.00 0.00 C ATOM 296 C CYS A 22 -1.876 3.042 4.933 1.00 0.00 C ATOM 297 O CYS A 22 -3.051 2.782 5.090 1.00 0.00 O ATOM 298 CB CYS A 22 0.021 2.154 3.619 1.00 0.00 C ATOM 299 SG CYS A 22 0.332 0.583 2.792 1.00 0.00 S ATOM 0 H CYS A 22 -2.394 0.555 4.533 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.151 2.013 5.765 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.506 2.827 2.942 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.969 2.631 3.868 1.00 0.00 H new ATOM 304 N THR A 23 -1.462 4.266 4.762 1.00 0.00 N ATOM 305 CA THR A 23 -2.427 5.398 4.754 1.00 0.00 C ATOM 306 C THR A 23 -2.299 6.158 3.435 1.00 0.00 C ATOM 307 O THR A 23 -3.090 7.023 3.116 1.00 0.00 O ATOM 308 CB THR A 23 -2.109 6.340 5.911 1.00 0.00 C ATOM 309 OG1 THR A 23 -2.036 5.597 7.119 1.00 0.00 O ATOM 310 CG2 THR A 23 -3.204 7.402 6.024 1.00 0.00 C ATOM 0 H THR A 23 -0.487 4.532 4.626 1.00 0.00 H new ATOM 0 HA THR A 23 -3.442 5.016 4.861 1.00 0.00 H new ATOM 0 HB THR A 23 -1.152 6.829 5.729 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.830 6.201 7.863 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.975 8.074 6.851 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.255 7.972 5.096 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.163 6.917 6.205 1.00 0.00 H new ATOM 318 N LYS A 24 -1.299 5.836 2.676 1.00 0.00 N ATOM 319 CA LYS A 24 -1.077 6.519 1.371 1.00 0.00 C ATOM 320 C LYS A 24 -0.397 5.544 0.400 1.00 0.00 C ATOM 321 O LYS A 24 -0.075 4.430 0.767 1.00 0.00 O ATOM 322 CB LYS A 24 -0.169 7.733 1.597 1.00 0.00 C ATOM 323 CG LYS A 24 -0.945 9.022 1.315 1.00 0.00 C ATOM 324 CD LYS A 24 -0.857 9.943 2.535 1.00 0.00 C ATOM 325 CE LYS A 24 -1.196 11.378 2.125 1.00 0.00 C ATOM 326 NZ LYS A 24 0.045 12.082 1.692 1.00 0.00 N ATOM 0 H LYS A 24 -0.612 5.117 2.904 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.029 6.843 0.951 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.199 7.737 2.623 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.703 7.673 0.945 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.535 9.522 0.437 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.987 8.792 1.093 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.545 9.604 3.309 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.146 9.904 2.961 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.925 11.373 1.314 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.653 11.907 2.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.188 13.057 1.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.726 12.099 2.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.463 11.582 0.882 1.00 0.00 H new ATOM 340 N PRO A 25 -0.188 5.997 -0.810 1.00 0.00 N ATOM 341 CA PRO A 25 0.468 5.196 -1.862 1.00 0.00 C ATOM 342 C PRO A 25 1.957 5.133 -1.627 1.00 0.00 C ATOM 343 O PRO A 25 2.711 5.985 -2.054 1.00 0.00 O ATOM 344 CB PRO A 25 0.133 5.946 -3.154 1.00 0.00 C ATOM 345 CG PRO A 25 -0.204 7.397 -2.741 1.00 0.00 C ATOM 346 CD PRO A 25 -0.581 7.355 -1.247 1.00 0.00 C ATOM 0 HA PRO A 25 0.130 4.160 -1.888 1.00 0.00 H new ATOM 0 HB2 PRO A 25 0.976 5.925 -3.845 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -0.710 5.482 -3.665 1.00 0.00 H new ATOM 0 HG2 PRO A 25 0.649 8.055 -2.907 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -1.028 7.788 -3.338 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -0.053 8.123 -0.682 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -1.647 7.527 -1.101 1.00 0.00 H new ATOM 354 N CYS A 26 2.377 4.093 -0.970 1.00 0.00 N ATOM 355 CA CYS A 26 3.815 3.888 -0.722 1.00 0.00 C ATOM 356 C CYS A 26 4.512 3.969 -2.080 1.00 0.00 C ATOM 357 O CYS A 26 3.941 4.415 -3.054 1.00 0.00 O ATOM 358 CB CYS A 26 4.014 2.487 -0.132 1.00 0.00 C ATOM 359 SG CYS A 26 3.708 2.500 1.664 1.00 0.00 S ATOM 0 H CYS A 26 1.769 3.367 -0.590 1.00 0.00 H new ATOM 0 HA CYS A 26 4.216 4.630 -0.031 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.338 1.783 -0.617 1.00 0.00 H new ATOM 0 HB3 CYS A 26 5.029 2.143 -0.331 1.00 0.00 H new ATOM 364 N SER A 27 5.717 3.519 -2.196 1.00 0.00 N ATOM 365 CA SER A 27 6.362 3.580 -3.532 1.00 0.00 C ATOM 366 C SER A 27 5.893 2.393 -4.385 1.00 0.00 C ATOM 367 O SER A 27 6.602 1.949 -5.267 1.00 0.00 O ATOM 368 CB SER A 27 7.880 3.527 -3.378 1.00 0.00 C ATOM 369 OG SER A 27 8.314 2.177 -3.484 1.00 0.00 O ATOM 0 H SER A 27 6.279 3.118 -1.445 1.00 0.00 H new ATOM 0 HA SER A 27 6.082 4.513 -4.021 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.357 4.136 -4.146 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.174 3.942 -2.414 1.00 0.00 H new ATOM 0 HG SER A 27 8.189 1.864 -4.404 1.00 0.00 H new ATOM 375 N CYS A 28 4.720 1.848 -4.132 1.00 0.00 N ATOM 376 CA CYS A 28 4.284 0.673 -4.956 1.00 0.00 C ATOM 377 C CYS A 28 2.758 0.570 -5.046 1.00 0.00 C ATOM 378 O CYS A 28 2.233 0.058 -6.016 1.00 0.00 O ATOM 379 CB CYS A 28 4.817 -0.604 -4.318 1.00 0.00 C ATOM 380 SG CYS A 28 4.834 -0.390 -2.529 1.00 0.00 S ATOM 0 H CYS A 28 4.065 2.156 -3.413 1.00 0.00 H new ATOM 0 HA CYS A 28 4.678 0.808 -5.963 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.191 -1.453 -4.591 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.822 -0.818 -4.683 1.00 0.00 H new ATOM 385 N CYS A 29 2.032 1.038 -4.067 1.00 0.00 N ATOM 386 CA CYS A 29 0.574 0.952 -4.142 1.00 0.00 C ATOM 387 C CYS A 29 0.130 1.776 -5.377 1.00 0.00 C ATOM 388 O CYS A 29 0.914 1.929 -6.292 1.00 0.00 O ATOM 389 CB CYS A 29 0.004 1.522 -2.856 1.00 0.00 C ATOM 390 SG CYS A 29 1.037 1.200 -1.393 1.00 0.00 S ATOM 0 H CYS A 29 2.401 1.475 -3.222 1.00 0.00 H new ATOM 0 HA CYS A 29 0.219 -0.073 -4.250 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.123 2.599 -2.971 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.987 1.100 -2.690 1.00 0.00 H new ATOM 395 N PRO A 30 -1.085 2.301 -5.406 1.00 0.00 N ATOM 396 CA PRO A 30 -1.540 3.100 -6.562 1.00 0.00 C ATOM 397 C PRO A 30 -0.868 4.477 -6.557 1.00 0.00 C ATOM 398 O PRO A 30 -0.204 4.849 -5.611 1.00 0.00 O ATOM 399 CB PRO A 30 -3.048 3.229 -6.343 1.00 0.00 C ATOM 400 CG PRO A 30 -3.276 3.002 -4.835 1.00 0.00 C ATOM 401 CD PRO A 30 -2.106 2.173 -4.338 1.00 0.00 C ATOM 0 HA PRO A 30 -1.293 2.644 -7.521 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -3.404 4.213 -6.648 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -3.593 2.494 -6.936 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -3.330 3.953 -4.304 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -4.219 2.485 -4.660 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.732 2.545 -3.384 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -2.393 1.133 -4.185 1.00 0.00 H new ATOM 409 N LYS A 31 -1.034 5.234 -7.606 1.00 0.00 N ATOM 410 CA LYS A 31 -0.404 6.582 -7.657 1.00 0.00 C ATOM 411 C LYS A 31 -1.147 7.525 -6.709 1.00 0.00 C ATOM 412 O LYS A 31 -1.275 7.184 -5.545 1.00 0.00 O ATOM 413 CB LYS A 31 -0.481 7.128 -9.084 1.00 0.00 C ATOM 414 CG LYS A 31 -1.945 7.219 -9.515 1.00 0.00 C ATOM 415 CD LYS A 31 -2.212 8.595 -10.127 1.00 0.00 C ATOM 416 CE LYS A 31 -1.452 8.719 -11.449 1.00 0.00 C ATOM 417 NZ LYS A 31 -0.500 9.863 -11.369 1.00 0.00 N ATOM 418 OXT LYS A 31 -1.576 8.573 -7.164 1.00 0.00 O ATOM 0 H LYS A 31 -1.578 4.977 -8.429 1.00 0.00 H new ATOM 0 HA LYS A 31 0.640 6.508 -7.353 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -0.014 8.112 -9.134 1.00 0.00 H new ATOM 0 HB3 LYS A 31 0.070 6.478 -9.764 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.171 6.437 -10.240 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -2.598 7.058 -8.658 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.281 8.729 -10.295 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -1.897 9.379 -9.438 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.911 7.796 -11.658 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.152 8.871 -12.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.017 9.948 -12.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.027 10.741 -11.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.175 9.699 -10.595 1.00 0.00 H new TER 432 LYS A 31 HETATM 433 CD CD A 101 -0.604 0.634 0.443 1.00 0.00 CD HETATM 434 CD CD A 102 2.550 -0.808 -1.570 1.00 0.00 CD HETATM 435 CD CD A 106 2.789 0.265 2.445 1.00 0.00 CD