USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 224 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 29 GLN : amide:sc= -0.394 X(o=-0.75,f=-0.4) USER MOD Set 1.2: A 34 LYS NZ :NH3+ -123:sc= -0.356 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 24:sc= 0.133 USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-0.95) USER MOD Single : A 7 THR OG1 : rot -7:sc= 0.4 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 163:sc= 0.531 (180deg=0.381) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot -168:sc= 1.15 USER MOD Single : A 32 THR OG1 : rot -4:sc= 0.994 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 20 N THR A 3 -10.983 5.521 -1.637 1.00 0.00 N ATOM 21 CA THR A 3 -10.360 4.265 -1.137 1.00 0.00 C ATOM 22 C THR A 3 -10.498 3.140 -2.204 1.00 0.00 C ATOM 23 O THR A 3 -11.608 2.726 -2.550 1.00 0.00 O ATOM 24 CB THR A 3 -10.988 3.880 0.231 1.00 0.00 C ATOM 25 OG1 THR A 3 -10.911 4.965 1.150 1.00 0.00 O ATOM 26 CG2 THR A 3 -10.266 2.730 0.923 1.00 0.00 C ATOM 0 HA THR A 3 -9.293 4.413 -0.972 1.00 0.00 H new ATOM 0 HB THR A 3 -12.013 3.599 -0.010 1.00 0.00 H new ATOM 0 HG1 THR A 3 -10.842 5.808 0.655 1.00 0.00 H new ATOM 0 HG21 THR A 3 -10.755 2.512 1.872 1.00 0.00 H new ATOM 0 HG22 THR A 3 -10.297 1.845 0.287 1.00 0.00 H new ATOM 0 HG23 THR A 3 -9.228 3.009 1.105 1.00 0.00 H new ATOM 34 N GLY A 4 -9.352 2.669 -2.710 1.00 0.00 N ATOM 35 CA GLY A 4 -9.304 1.682 -3.810 1.00 0.00 C ATOM 36 C GLY A 4 -8.988 0.243 -3.359 1.00 0.00 C ATOM 37 O GLY A 4 -7.798 -0.020 -3.166 1.00 0.00 O ATOM 0 H GLY A 4 -8.433 2.956 -2.374 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.263 1.685 -4.327 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.551 1.997 -4.532 1.00 0.00 H new ATOM 41 N PRO A 5 -9.949 -0.711 -3.212 1.00 0.00 N ATOM 42 CA PRO A 5 -9.639 -2.114 -2.789 1.00 0.00 C ATOM 43 C PRO A 5 -9.048 -3.009 -3.911 1.00 0.00 C ATOM 44 O PRO A 5 -9.702 -3.286 -4.921 1.00 0.00 O ATOM 45 CB PRO A 5 -11.027 -2.624 -2.301 1.00 0.00 C ATOM 46 CG PRO A 5 -12.051 -1.829 -3.141 1.00 0.00 C ATOM 47 CD PRO A 5 -11.405 -0.440 -3.275 1.00 0.00 C ATOM 0 HA PRO A 5 -8.855 -2.150 -2.033 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -11.133 -3.697 -2.459 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -11.163 -2.443 -1.235 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -12.216 -2.290 -4.115 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -13.020 -1.775 -2.646 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.681 0.039 -4.214 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.722 0.226 -2.472 1.00 0.00 H new ATOM 55 N GLN A 6 -7.817 -3.491 -3.697 1.00 0.00 N ATOM 56 CA GLN A 6 -7.136 -4.413 -4.654 1.00 0.00 C ATOM 57 C GLN A 6 -7.429 -5.919 -4.292 1.00 0.00 C ATOM 58 O GLN A 6 -8.521 -6.254 -3.822 1.00 0.00 O ATOM 59 CB GLN A 6 -5.633 -4.030 -4.698 1.00 0.00 C ATOM 60 CG GLN A 6 -5.325 -2.595 -5.184 1.00 0.00 C ATOM 61 CD GLN A 6 -3.836 -2.264 -5.252 1.00 0.00 C ATOM 62 OE1 GLN A 6 -2.944 -3.040 -4.922 1.00 0.00 O ATOM 63 NE2 GLN A 6 -3.513 -1.071 -5.687 1.00 0.00 N ATOM 0 H GLN A 6 -7.260 -3.265 -2.872 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.528 -4.304 -5.665 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -5.215 -4.154 -3.699 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -5.116 -4.734 -5.349 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.762 -2.457 -6.173 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.814 -1.885 -4.517 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -4.243 -0.415 -5.965 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.532 -0.799 -5.748 1.00 0.00 H new ATOM 72 N THR A 7 -6.515 -6.866 -4.555 1.00 0.00 N ATOM 73 CA THR A 7 -6.663 -8.286 -4.100 1.00 0.00 C ATOM 74 C THR A 7 -5.253 -8.868 -3.773 1.00 0.00 C ATOM 75 O THR A 7 -4.716 -9.710 -4.496 1.00 0.00 O ATOM 76 CB THR A 7 -7.472 -9.097 -5.146 1.00 0.00 C ATOM 77 OG1 THR A 7 -8.729 -8.468 -5.395 1.00 0.00 O ATOM 78 CG2 THR A 7 -7.816 -10.512 -4.694 1.00 0.00 C ATOM 0 H THR A 7 -5.659 -6.688 -5.080 1.00 0.00 H new ATOM 0 HA THR A 7 -7.240 -8.348 -3.178 1.00 0.00 H new ATOM 0 HB THR A 7 -6.827 -9.136 -6.024 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.849 -7.720 -4.773 1.00 0.00 H new ATOM 0 HG21 THR A 7 -8.382 -11.017 -5.477 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.897 -11.064 -4.496 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.415 -10.468 -3.785 1.00 0.00 H new ATOM 86 N THR A 8 -4.637 -8.361 -2.690 1.00 0.00 N ATOM 87 CA THR A 8 -3.197 -8.609 -2.396 1.00 0.00 C ATOM 88 C THR A 8 -2.861 -8.328 -0.897 1.00 0.00 C ATOM 89 O THR A 8 -3.129 -7.241 -0.373 1.00 0.00 O ATOM 90 CB THR A 8 -2.267 -7.856 -3.397 1.00 0.00 C ATOM 91 OG1 THR A 8 -0.901 -8.091 -3.071 1.00 0.00 O ATOM 92 CG2 THR A 8 -2.460 -6.351 -3.529 1.00 0.00 C ATOM 0 H THR A 8 -5.106 -7.776 -1.999 1.00 0.00 H new ATOM 0 HA THR A 8 -2.999 -9.670 -2.551 1.00 0.00 H new ATOM 0 HB THR A 8 -2.558 -8.274 -4.361 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.326 -7.615 -3.707 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.751 -5.956 -4.256 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.476 -6.142 -3.863 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.291 -5.876 -2.562 1.00 0.00 H new ATOM 100 N CYS A 9 -2.242 -9.312 -0.222 1.00 0.00 N ATOM 101 CA CYS A 9 -1.703 -9.154 1.147 1.00 0.00 C ATOM 102 C CYS A 9 -0.373 -8.357 1.244 1.00 0.00 C ATOM 103 O CYS A 9 -0.378 -7.260 1.807 1.00 0.00 O ATOM 104 CB CYS A 9 -1.637 -10.555 1.798 1.00 0.00 C ATOM 105 SG CYS A 9 -3.241 -10.919 2.536 1.00 0.00 S ATOM 0 H CYS A 9 -2.099 -10.245 -0.609 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.385 -8.517 1.710 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.384 -11.308 1.052 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.855 -10.583 2.557 1.00 0.00 H new ATOM 110 N GLN A 10 0.748 -8.880 0.716 1.00 0.00 N ATOM 111 CA GLN A 10 2.075 -8.201 0.806 1.00 0.00 C ATOM 112 C GLN A 10 2.275 -7.061 -0.242 1.00 0.00 C ATOM 113 O GLN A 10 3.071 -7.159 -1.180 1.00 0.00 O ATOM 114 CB GLN A 10 3.200 -9.267 0.837 1.00 0.00 C ATOM 115 CG GLN A 10 3.338 -10.202 -0.381 1.00 0.00 C ATOM 116 CD GLN A 10 4.495 -11.185 -0.249 1.00 0.00 C ATOM 117 OE1 GLN A 10 4.360 -12.271 0.302 1.00 0.00 O ATOM 118 NE2 GLN A 10 5.661 -10.853 -0.748 1.00 0.00 N ATOM 0 H GLN A 10 0.772 -9.771 0.220 1.00 0.00 H new ATOM 0 HA GLN A 10 2.121 -7.655 1.748 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.149 -8.748 0.970 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.049 -9.888 1.720 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.410 -10.758 -0.513 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.480 -9.601 -1.279 1.00 0.00 H new ATOM 0 HE21 GLN A 10 5.781 -9.951 -1.208 1.00 0.00 H new ATOM 0 HE22 GLN A 10 6.449 -11.497 -0.676 1.00 0.00 H new ATOM 127 N ALA A 11 1.535 -5.957 -0.057 1.00 0.00 N ATOM 128 CA ALA A 11 1.367 -4.932 -1.112 1.00 0.00 C ATOM 129 C ALA A 11 2.241 -3.672 -0.894 1.00 0.00 C ATOM 130 O ALA A 11 1.757 -2.587 -0.551 1.00 0.00 O ATOM 131 CB ALA A 11 -0.139 -4.649 -1.158 1.00 0.00 C ATOM 0 H ALA A 11 1.042 -5.747 0.811 1.00 0.00 H new ATOM 0 HA ALA A 11 1.724 -5.291 -2.077 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.345 -3.896 -1.919 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.674 -5.567 -1.401 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.470 -4.283 -0.186 1.00 0.00 H new ATOM 137 N ALA A 12 3.546 -3.819 -1.167 1.00 0.00 N ATOM 138 CA ALA A 12 4.529 -2.719 -1.017 1.00 0.00 C ATOM 139 C ALA A 12 4.357 -1.512 -1.984 1.00 0.00 C ATOM 140 O ALA A 12 4.430 -0.372 -1.530 1.00 0.00 O ATOM 141 CB ALA A 12 5.925 -3.349 -1.118 1.00 0.00 C ATOM 0 H ALA A 12 3.954 -4.694 -1.496 1.00 0.00 H new ATOM 0 HA ALA A 12 4.361 -2.255 -0.045 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.683 -2.573 -1.013 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.049 -4.087 -0.326 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.036 -3.835 -2.087 1.00 0.00 H new ATOM 147 N MET A 13 4.083 -1.753 -3.274 1.00 0.00 N ATOM 148 CA MET A 13 3.784 -0.679 -4.259 1.00 0.00 C ATOM 149 C MET A 13 2.444 0.105 -4.000 1.00 0.00 C ATOM 150 O MET A 13 2.432 1.334 -4.087 1.00 0.00 O ATOM 151 CB MET A 13 3.773 -1.266 -5.696 1.00 0.00 C ATOM 152 CG MET A 13 5.086 -1.905 -6.171 1.00 0.00 C ATOM 153 SD MET A 13 5.270 -3.572 -5.513 1.00 0.00 S ATOM 154 CE MET A 13 6.905 -3.972 -6.153 1.00 0.00 C ATOM 0 H MET A 13 4.060 -2.692 -3.673 1.00 0.00 H new ATOM 0 HA MET A 13 4.583 0.053 -4.139 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.985 -2.016 -5.755 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.507 -0.469 -6.391 1.00 0.00 H new ATOM 0 HG2 MET A 13 5.106 -1.936 -7.260 1.00 0.00 H new ATOM 0 HG3 MET A 13 5.929 -1.290 -5.854 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.182 -4.978 -5.839 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.892 -3.922 -7.242 1.00 0.00 H new ATOM 0 HE3 MET A 13 7.632 -3.258 -5.766 1.00 0.00 H new ATOM 164 N CYS A 14 1.365 -0.615 -3.643 1.00 0.00 N ATOM 165 CA CYS A 14 0.105 -0.017 -3.132 1.00 0.00 C ATOM 166 C CYS A 14 0.266 0.896 -1.881 1.00 0.00 C ATOM 167 O CYS A 14 -0.147 2.056 -1.917 1.00 0.00 O ATOM 168 CB CYS A 14 -0.806 -1.227 -2.845 1.00 0.00 C ATOM 169 SG CYS A 14 -2.426 -0.748 -2.238 1.00 0.00 S ATOM 0 H CYS A 14 1.336 -1.633 -3.699 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.308 0.671 -3.870 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.923 -1.812 -3.757 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.324 -1.873 -2.111 1.00 0.00 H new ATOM 174 N GLU A 15 0.902 0.383 -0.817 1.00 0.00 N ATOM 175 CA GLU A 15 1.201 1.164 0.406 1.00 0.00 C ATOM 176 C GLU A 15 2.256 2.306 0.248 1.00 0.00 C ATOM 177 O GLU A 15 2.057 3.368 0.839 1.00 0.00 O ATOM 178 CB GLU A 15 1.622 0.182 1.528 1.00 0.00 C ATOM 179 CG GLU A 15 0.464 -0.694 2.051 1.00 0.00 C ATOM 180 CD GLU A 15 0.925 -1.679 3.111 1.00 0.00 C ATOM 181 OE1 GLU A 15 1.171 -2.861 2.885 1.00 0.00 O ATOM 182 OE2 GLU A 15 1.014 -1.110 4.346 1.00 0.00 O ATOM 0 H GLU A 15 1.226 -0.583 -0.774 1.00 0.00 H new ATOM 0 HA GLU A 15 0.282 1.695 0.656 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.415 -0.465 1.154 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.040 0.751 2.359 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.315 -0.054 2.466 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.019 -1.240 1.219 1.00 0.00 H new ATOM 190 N ALA A 16 3.327 2.122 -0.542 1.00 0.00 N ATOM 191 CA ALA A 16 4.287 3.208 -0.864 1.00 0.00 C ATOM 192 C ALA A 16 3.720 4.403 -1.685 1.00 0.00 C ATOM 193 O ALA A 16 4.026 5.546 -1.344 1.00 0.00 O ATOM 194 CB ALA A 16 5.494 2.574 -1.568 1.00 0.00 C ATOM 0 H ALA A 16 3.556 1.228 -0.975 1.00 0.00 H new ATOM 0 HA ALA A 16 4.563 3.672 0.083 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.218 3.349 -1.818 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.959 1.843 -0.906 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.164 2.079 -2.481 1.00 0.00 H new ATOM 200 N GLY A 17 2.866 4.163 -2.698 1.00 0.00 N ATOM 201 CA GLY A 17 2.027 5.235 -3.291 1.00 0.00 C ATOM 202 C GLY A 17 1.023 5.939 -2.353 1.00 0.00 C ATOM 203 O GLY A 17 0.954 7.170 -2.360 1.00 0.00 O ATOM 0 H GLY A 17 2.735 3.245 -3.124 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.690 5.993 -3.707 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.469 4.807 -4.124 1.00 0.00 H new ATOM 207 N CYS A 18 0.287 5.179 -1.529 1.00 0.00 N ATOM 208 CA CYS A 18 -0.553 5.743 -0.449 1.00 0.00 C ATOM 209 C CYS A 18 0.175 6.590 0.642 1.00 0.00 C ATOM 210 O CYS A 18 -0.326 7.657 1.003 1.00 0.00 O ATOM 211 CB CYS A 18 -1.351 4.573 0.160 1.00 0.00 C ATOM 212 SG CYS A 18 -3.091 4.880 -0.132 1.00 0.00 S ATOM 0 H CYS A 18 0.253 4.161 -1.587 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.200 6.492 -0.905 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.049 3.629 -0.293 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.152 4.491 1.229 1.00 0.00 H new ATOM 217 N LYS A 19 1.338 6.141 1.134 1.00 0.00 N ATOM 218 CA LYS A 19 2.216 6.942 2.028 1.00 0.00 C ATOM 219 C LYS A 19 3.003 8.095 1.336 1.00 0.00 C ATOM 220 O LYS A 19 3.187 9.131 1.977 1.00 0.00 O ATOM 221 CB LYS A 19 3.101 5.891 2.738 1.00 0.00 C ATOM 222 CG LYS A 19 4.075 6.392 3.817 1.00 0.00 C ATOM 223 CD LYS A 19 5.475 6.684 3.252 1.00 0.00 C ATOM 224 CE LYS A 19 6.448 7.147 4.340 1.00 0.00 C ATOM 225 NZ LYS A 19 7.773 7.409 3.745 1.00 0.00 N ATOM 0 H LYS A 19 1.706 5.212 0.929 1.00 0.00 H new ATOM 0 HA LYS A 19 1.626 7.521 2.738 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.443 5.152 3.196 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.682 5.371 1.976 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.674 7.297 4.273 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.153 5.645 4.607 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.867 5.787 2.773 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.402 7.451 2.481 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.069 8.050 4.820 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.531 6.385 5.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.431 7.723 4.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.135 6.538 3.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.688 8.151 3.021 1.00 0.00 H new ATOM 238 N GLY A 20 3.425 7.964 0.063 1.00 0.00 N ATOM 239 CA GLY A 20 3.913 9.113 -0.746 1.00 0.00 C ATOM 240 C GLY A 20 2.936 10.290 -0.969 1.00 0.00 C ATOM 241 O GLY A 20 3.335 11.445 -0.821 1.00 0.00 O ATOM 0 H GLY A 20 3.440 7.073 -0.434 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.810 9.506 -0.267 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.213 8.734 -1.723 1.00 0.00 H new ATOM 245 N LEU A 21 1.662 10.000 -1.264 1.00 0.00 N ATOM 246 CA LEU A 21 0.549 10.964 -1.055 1.00 0.00 C ATOM 247 C LEU A 21 0.301 11.394 0.447 1.00 0.00 C ATOM 248 O LEU A 21 0.026 12.568 0.697 1.00 0.00 O ATOM 249 CB LEU A 21 -0.747 10.323 -1.621 1.00 0.00 C ATOM 250 CG LEU A 21 -0.817 10.127 -3.152 1.00 0.00 C ATOM 251 CD1 LEU A 21 -2.037 9.250 -3.489 1.00 0.00 C ATOM 252 CD2 LEU A 21 -0.923 11.454 -3.909 1.00 0.00 C ATOM 0 H LEU A 21 1.365 9.104 -1.650 1.00 0.00 H new ATOM 0 HA LEU A 21 0.832 11.881 -1.572 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.879 9.350 -1.148 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.592 10.942 -1.319 1.00 0.00 H new ATOM 0 HG LEU A 21 0.109 9.646 -3.467 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.095 9.106 -4.568 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.936 8.282 -2.999 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.945 9.740 -3.139 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.969 11.259 -4.980 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.825 11.980 -3.597 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.050 12.069 -3.689 1.00 0.00 H new ATOM 264 N GLY A 22 0.391 10.452 1.396 1.00 0.00 N ATOM 265 CA GLY A 22 0.301 10.727 2.847 1.00 0.00 C ATOM 266 C GLY A 22 -1.048 10.431 3.524 1.00 0.00 C ATOM 267 O GLY A 22 -1.500 11.242 4.333 1.00 0.00 O ATOM 0 H GLY A 22 0.530 9.465 1.181 1.00 0.00 H new ATOM 0 HA2 GLY A 22 1.071 10.143 3.352 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.540 11.778 3.010 1.00 0.00 H new ATOM 271 N LYS A 23 -1.684 9.294 3.185 1.00 0.00 N ATOM 272 CA LYS A 23 -3.134 9.100 3.435 1.00 0.00 C ATOM 273 C LYS A 23 -3.389 7.937 4.451 1.00 0.00 C ATOM 274 O LYS A 23 -3.368 8.200 5.655 1.00 0.00 O ATOM 275 CB LYS A 23 -3.861 8.940 2.078 1.00 0.00 C ATOM 276 CG LYS A 23 -3.675 10.009 0.983 1.00 0.00 C ATOM 277 CD LYS A 23 -3.877 11.449 1.447 1.00 0.00 C ATOM 278 CE LYS A 23 -4.013 12.488 0.326 1.00 0.00 C ATOM 279 NZ LYS A 23 -5.282 12.384 -0.426 1.00 0.00 N ATOM 0 H LYS A 23 -1.225 8.499 2.741 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.557 9.979 3.921 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.555 7.983 1.655 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.929 8.869 2.286 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.671 9.914 0.570 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.374 9.803 0.172 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.771 11.491 2.068 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.036 11.730 2.080 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.936 13.487 0.756 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.179 12.374 -0.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.443 13.263 -0.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.229 11.583 -1.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.068 12.232 0.238 1.00 0.00 H new ATOM 292 N SER A 24 -3.650 6.687 4.010 1.00 0.00 N ATOM 293 CA SER A 24 -3.868 5.532 4.916 1.00 0.00 C ATOM 294 C SER A 24 -3.670 4.182 4.153 1.00 0.00 C ATOM 295 O SER A 24 -4.070 4.023 2.992 1.00 0.00 O ATOM 296 CB SER A 24 -5.247 5.582 5.622 1.00 0.00 C ATOM 297 OG SER A 24 -6.350 5.496 4.725 1.00 0.00 O ATOM 0 H SER A 24 -3.716 6.448 3.021 1.00 0.00 H new ATOM 0 HA SER A 24 -3.115 5.597 5.702 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.308 4.764 6.340 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.322 6.510 6.189 1.00 0.00 H new ATOM 0 HG SER A 24 -7.188 5.531 5.232 1.00 0.00 H new ATOM 303 N MET A 25 -3.027 3.231 4.838 1.00 0.00 N ATOM 304 CA MET A 25 -2.522 1.979 4.230 1.00 0.00 C ATOM 305 C MET A 25 -3.229 0.749 4.884 1.00 0.00 C ATOM 306 O MET A 25 -2.951 0.399 6.036 1.00 0.00 O ATOM 307 CB MET A 25 -0.998 1.921 4.519 1.00 0.00 C ATOM 308 CG MET A 25 -0.132 2.931 3.762 1.00 0.00 C ATOM 309 SD MET A 25 1.594 2.735 4.254 1.00 0.00 S ATOM 310 CE MET A 25 1.653 3.752 5.742 1.00 0.00 C ATOM 0 H MET A 25 -2.837 3.301 5.838 1.00 0.00 H new ATOM 0 HA MET A 25 -2.721 1.957 3.158 1.00 0.00 H new ATOM 0 HB2 MET A 25 -0.845 2.071 5.588 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.642 0.918 4.283 1.00 0.00 H new ATOM 0 HG2 MET A 25 -0.234 2.780 2.687 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.469 3.946 3.975 1.00 0.00 H new ATOM 0 HE1 MET A 25 2.660 3.728 6.159 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.388 4.779 5.491 1.00 0.00 H new ATOM 0 HE3 MET A 25 0.947 3.364 6.476 1.00 0.00 H new ATOM 320 N GLU A 26 -4.130 0.102 4.139 1.00 0.00 N ATOM 321 CA GLU A 26 -4.941 -1.032 4.665 1.00 0.00 C ATOM 322 C GLU A 26 -4.753 -2.310 3.777 1.00 0.00 C ATOM 323 O GLU A 26 -5.630 -2.692 2.994 1.00 0.00 O ATOM 324 CB GLU A 26 -6.424 -0.595 4.740 1.00 0.00 C ATOM 325 CG GLU A 26 -6.768 0.411 5.854 1.00 0.00 C ATOM 326 CD GLU A 26 -8.262 0.710 5.884 1.00 0.00 C ATOM 327 OE1 GLU A 26 -8.821 1.494 5.121 1.00 0.00 O ATOM 328 OE2 GLU A 26 -8.914 -0.010 6.839 1.00 0.00 O ATOM 0 H GLU A 26 -4.326 0.335 3.166 1.00 0.00 H new ATOM 0 HA GLU A 26 -4.603 -1.294 5.667 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -6.704 -0.158 3.782 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -7.039 -1.484 4.876 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -6.455 0.011 6.818 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -6.212 1.336 5.697 1.00 0.00 H new ATOM 336 N SER A 27 -3.600 -2.975 3.936 1.00 0.00 N ATOM 337 CA SER A 27 -3.282 -4.240 3.229 1.00 0.00 C ATOM 338 C SER A 27 -3.517 -5.530 4.053 1.00 0.00 C ATOM 339 O SER A 27 -3.440 -5.549 5.285 1.00 0.00 O ATOM 340 CB SER A 27 -1.846 -4.176 2.659 1.00 0.00 C ATOM 341 OG SER A 27 -0.855 -4.192 3.683 1.00 0.00 O ATOM 0 H SER A 27 -2.856 -2.657 4.557 1.00 0.00 H new ATOM 0 HA SER A 27 -4.000 -4.318 2.412 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.686 -5.020 1.989 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.734 -3.270 2.063 1.00 0.00 H new ATOM 0 HG SER A 27 0.017 -3.963 3.298 1.00 0.00 H new ATOM 347 N CYS A 28 -3.838 -6.616 3.324 1.00 0.00 N ATOM 348 CA CYS A 28 -4.248 -7.923 3.906 1.00 0.00 C ATOM 349 C CYS A 28 -5.537 -7.956 4.789 1.00 0.00 C ATOM 350 O CYS A 28 -5.726 -8.862 5.602 1.00 0.00 O ATOM 351 CB CYS A 28 -3.021 -8.595 4.537 1.00 0.00 C ATOM 352 SG CYS A 28 -3.153 -10.387 4.466 1.00 0.00 S ATOM 0 H CYS A 28 -3.822 -6.618 2.304 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.606 -8.523 3.069 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.119 -8.273 4.017 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.921 -8.276 5.574 1.00 0.00 H new ATOM 357 N GLN A 29 -6.457 -7.015 4.536 1.00 0.00 N ATOM 358 CA GLN A 29 -7.765 -6.911 5.239 1.00 0.00 C ATOM 359 C GLN A 29 -8.723 -8.129 5.014 1.00 0.00 C ATOM 360 O GLN A 29 -9.301 -8.644 5.971 1.00 0.00 O ATOM 361 CB GLN A 29 -8.373 -5.555 4.789 1.00 0.00 C ATOM 362 CG GLN A 29 -9.549 -5.072 5.662 1.00 0.00 C ATOM 363 CD GLN A 29 -10.227 -3.825 5.107 1.00 0.00 C ATOM 364 OE1 GLN A 29 -9.785 -2.698 5.307 1.00 0.00 O ATOM 365 NE2 GLN A 29 -11.316 -3.984 4.394 1.00 0.00 N ATOM 0 H GLN A 29 -6.322 -6.291 3.831 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.616 -6.942 6.318 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.590 -4.796 4.800 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.714 -5.646 3.758 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.284 -5.872 5.747 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -9.186 -4.865 6.669 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -11.684 -4.920 4.227 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.795 -3.171 4.006 1.00 0.00 H new ATOM 374 N GLY A 30 -8.818 -8.595 3.763 1.00 0.00 N ATOM 375 CA GLY A 30 -9.230 -9.990 3.471 1.00 0.00 C ATOM 376 C GLY A 30 -8.646 -10.477 2.136 1.00 0.00 C ATOM 377 O GLY A 30 -9.397 -10.700 1.188 1.00 0.00 O ATOM 0 H GLY A 30 -8.618 -8.036 2.934 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -8.898 -10.645 4.276 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.318 -10.051 3.438 1.00 0.00 H new ATOM 381 N ASP A 31 -7.298 -10.552 2.048 1.00 0.00 N ATOM 382 CA ASP A 31 -6.554 -10.520 0.748 1.00 0.00 C ATOM 383 C ASP A 31 -6.950 -9.284 -0.132 1.00 0.00 C ATOM 384 O ASP A 31 -7.722 -9.401 -1.087 1.00 0.00 O ATOM 385 CB ASP A 31 -6.629 -11.857 -0.020 1.00 0.00 C ATOM 386 CG ASP A 31 -5.891 -13.008 0.641 1.00 0.00 C ATOM 387 OD1 ASP A 31 -6.439 -13.896 1.284 1.00 0.00 O ATOM 388 OD2 ASP A 31 -4.546 -12.945 0.436 1.00 0.00 O ATOM 0 H ASP A 31 -6.691 -10.636 2.864 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.502 -10.389 1.000 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -7.676 -12.135 -0.139 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -6.223 -11.709 -1.021 1.00 0.00 H new ATOM 394 N THR A 32 -6.527 -8.080 0.276 1.00 0.00 N ATOM 395 CA THR A 32 -7.048 -6.798 -0.281 1.00 0.00 C ATOM 396 C THR A 32 -6.111 -5.655 0.212 1.00 0.00 C ATOM 397 O THR A 32 -5.888 -5.510 1.418 1.00 0.00 O ATOM 398 CB THR A 32 -8.525 -6.540 0.160 1.00 0.00 C ATOM 399 OG1 THR A 32 -9.389 -7.556 -0.343 1.00 0.00 O ATOM 400 CG2 THR A 32 -9.123 -5.233 -0.350 1.00 0.00 C ATOM 0 H THR A 32 -5.817 -7.954 0.998 1.00 0.00 H new ATOM 0 HA THR A 32 -7.054 -6.842 -1.370 1.00 0.00 H new ATOM 0 HB THR A 32 -8.465 -6.517 1.248 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.880 -8.162 -0.921 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.149 -5.139 0.005 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.533 -4.394 0.020 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.115 -5.230 -1.440 1.00 0.00 H new ATOM 408 N CYS A 33 -5.631 -4.826 -0.725 1.00 0.00 N ATOM 409 CA CYS A 33 -4.999 -3.531 -0.388 1.00 0.00 C ATOM 410 C CYS A 33 -5.987 -2.379 -0.672 1.00 0.00 C ATOM 411 O CYS A 33 -6.170 -1.965 -1.819 1.00 0.00 O ATOM 412 CB CYS A 33 -3.670 -3.392 -1.142 1.00 0.00 C ATOM 413 SG CYS A 33 -2.850 -1.867 -0.630 1.00 0.00 S ATOM 0 H CYS A 33 -5.666 -5.024 -1.725 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.763 -3.486 0.675 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.030 -4.250 -0.935 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.848 -3.379 -2.217 1.00 0.00 H new ATOM 418 N LYS A 34 -6.608 -1.866 0.396 1.00 0.00 N ATOM 419 CA LYS A 34 -7.334 -0.576 0.351 1.00 0.00 C ATOM 420 C LYS A 34 -6.327 0.602 0.514 1.00 0.00 C ATOM 421 O LYS A 34 -5.903 0.945 1.624 1.00 0.00 O ATOM 422 CB LYS A 34 -8.430 -0.545 1.447 1.00 0.00 C ATOM 423 CG LYS A 34 -9.763 -1.167 0.994 1.00 0.00 C ATOM 424 CD LYS A 34 -10.822 -1.079 2.106 1.00 0.00 C ATOM 425 CE LYS A 34 -12.144 -1.730 1.686 1.00 0.00 C ATOM 426 NZ LYS A 34 -13.108 -1.657 2.802 1.00 0.00 N ATOM 0 H LYS A 34 -6.627 -2.321 1.309 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.827 -0.467 -0.615 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -8.069 -1.078 2.327 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -8.603 0.488 1.749 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -10.123 -0.653 0.103 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -9.606 -2.210 0.719 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -10.446 -1.567 3.005 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -10.996 -0.033 2.360 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -12.548 -1.224 0.809 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -11.976 -2.770 1.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -13.431 -2.615 3.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -12.649 -1.226 3.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -13.924 -1.078 2.519 1.00 0.00 H new ATOM 439 N CYS A 35 -5.966 1.221 -0.616 1.00 0.00 N ATOM 440 CA CYS A 35 -5.250 2.509 -0.611 1.00 0.00 C ATOM 441 C CYS A 35 -6.258 3.686 -0.658 1.00 0.00 C ATOM 442 O CYS A 35 -6.980 3.866 -1.645 1.00 0.00 O ATOM 443 CB CYS A 35 -4.290 2.550 -1.818 1.00 0.00 C ATOM 444 SG CYS A 35 -3.564 4.198 -1.954 1.00 0.00 S ATOM 0 H CYS A 35 -6.157 0.853 -1.548 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.672 2.608 0.308 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.505 1.804 -1.697 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.828 2.301 -2.733 1.00 0.00 H new ATOM 449 N LYS A 36 -6.245 4.534 0.378 1.00 0.00 N ATOM 450 CA LYS A 36 -6.862 5.886 0.303 1.00 0.00 C ATOM 451 C LYS A 36 -6.002 6.821 -0.595 1.00 0.00 C ATOM 452 O LYS A 36 -4.890 7.198 -0.223 1.00 0.00 O ATOM 453 CB LYS A 36 -6.996 6.346 1.765 1.00 0.00 C ATOM 454 CG LYS A 36 -7.643 7.716 2.004 1.00 0.00 C ATOM 455 CD LYS A 36 -9.168 7.731 1.823 1.00 0.00 C ATOM 456 CE LYS A 36 -9.749 9.123 2.111 1.00 0.00 C ATOM 457 NZ LYS A 36 -11.223 9.079 2.053 1.00 0.00 N ATOM 0 H LYS A 36 -5.819 4.319 1.279 1.00 0.00 H new ATOM 0 HA LYS A 36 -7.844 5.896 -0.169 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.577 5.598 2.304 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -6.001 6.358 2.209 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.405 8.047 3.015 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.200 8.439 1.319 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.419 7.433 0.805 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -9.623 6.999 2.490 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.426 9.464 3.095 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.370 9.841 1.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -11.607 10.026 2.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -11.524 8.773 1.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -11.578 8.407 2.763 1.00 0.00 H new ATOM 470 N ALA A 37 -6.498 7.133 -1.795 1.00 0.00 N ATOM 471 CA ALA A 37 -5.731 7.884 -2.806 1.00 0.00 C ATOM 472 C ALA A 37 -6.315 9.289 -2.947 1.00 0.00 C ATOM 473 O ALA A 37 -5.744 10.295 -2.525 1.00 0.00 O ATOM 474 CB ALA A 37 -5.792 7.083 -4.108 1.00 0.00 C ATOM 0 H ALA A 37 -7.438 6.876 -2.097 1.00 0.00 H new ATOM 0 HA ALA A 37 -4.687 8.010 -2.520 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.234 7.607 -4.884 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -5.354 6.097 -3.950 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -6.831 6.973 -4.419 1.00 0.00 H new