USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 185 hydrogens (2 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 17 SER OG : rot -114:sc= 0.711 USER MOD Set 1.2: A 19 SER OG : rot 56:sc= 0.98 USER MOD Single : A 1 CYS N :NH3+ -115:sc= 0.117 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 165:sc= -4.48! (180deg=-4.93!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -131:sc= 0.183 (180deg=-0.933) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.257 USER MOD Single : A 12 MET CE :methyl -153:sc= 0 (180deg=-0.515) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 174:sc= -1.15 (180deg=-1.56) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -8.486 6.541 0.777 1.00 0.00 N ATOM 2 CA CYS A 1 -7.153 5.897 0.606 1.00 0.00 C ATOM 3 C CYS A 1 -6.231 6.304 1.755 1.00 0.00 C ATOM 4 O CYS A 1 -6.531 7.216 2.501 1.00 0.00 O ATOM 5 CB CYS A 1 -6.527 6.332 -0.718 1.00 0.00 C ATOM 6 SG CYS A 1 -6.166 8.093 -0.936 1.00 0.00 S ATOM 0 H1 CYS A 1 -9.207 5.809 0.940 1.00 0.00 H new ATOM 0 H2 CYS A 1 -8.458 7.187 1.592 1.00 0.00 H new ATOM 0 H3 CYS A 1 -8.725 7.077 -0.081 1.00 0.00 H new ATOM 0 HA CYS A 1 -7.283 4.815 0.606 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.596 5.780 -0.847 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -7.195 6.024 -1.523 1.00 0.00 H new ATOM 13 N LYS A 2 -5.130 5.603 1.849 1.00 0.00 N ATOM 14 CA LYS A 2 -4.130 5.879 2.921 1.00 0.00 C ATOM 15 C LYS A 2 -2.815 6.328 2.271 1.00 0.00 C ATOM 16 O LYS A 2 -2.275 5.649 1.420 1.00 0.00 O ATOM 17 CB LYS A 2 -3.912 4.592 3.748 1.00 0.00 C ATOM 18 CG LYS A 2 -5.253 4.064 4.341 1.00 0.00 C ATOM 19 CD LYS A 2 -6.023 5.064 5.261 1.00 0.00 C ATOM 20 CE LYS A 2 -5.253 5.460 6.542 1.00 0.00 C ATOM 21 NZ LYS A 2 -4.011 6.217 6.229 1.00 0.00 N ATOM 0 H LYS A 2 -4.879 4.841 1.219 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.487 6.669 3.582 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -3.464 3.824 3.118 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -3.208 4.792 4.556 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -5.907 3.779 3.517 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -5.046 3.159 4.912 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -6.249 5.966 4.692 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.977 4.620 5.545 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -5.897 6.066 7.180 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -4.999 4.562 7.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -3.660 6.680 7.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -3.288 5.563 5.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -4.216 6.938 5.508 1.00 0.00 H new ATOM 35 N GLY A 3 -2.348 7.471 2.705 1.00 0.00 N ATOM 36 CA GLY A 3 -1.070 8.064 2.183 1.00 0.00 C ATOM 37 C GLY A 3 0.126 7.094 2.222 1.00 0.00 C ATOM 38 O GLY A 3 0.051 6.036 2.817 1.00 0.00 O ATOM 0 H GLY A 3 -2.809 8.036 3.418 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.226 8.393 1.156 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.826 8.951 2.768 1.00 0.00 H new ATOM 42 N LYS A 4 1.200 7.491 1.584 1.00 0.00 N ATOM 43 CA LYS A 4 2.433 6.640 1.543 1.00 0.00 C ATOM 44 C LYS A 4 2.962 6.335 2.959 1.00 0.00 C ATOM 45 O LYS A 4 3.014 7.204 3.809 1.00 0.00 O ATOM 46 CB LYS A 4 3.507 7.380 0.714 1.00 0.00 C ATOM 47 CG LYS A 4 4.786 6.504 0.596 1.00 0.00 C ATOM 48 CD LYS A 4 5.867 7.196 -0.273 1.00 0.00 C ATOM 49 CE LYS A 4 6.325 8.530 0.352 1.00 0.00 C ATOM 50 NZ LYS A 4 7.383 9.143 -0.500 1.00 0.00 N ATOM 0 H LYS A 4 1.277 8.377 1.085 1.00 0.00 H new ATOM 0 HA LYS A 4 2.190 5.683 1.082 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.119 7.607 -0.279 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.751 8.332 1.186 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.187 6.307 1.590 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.529 5.539 0.159 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.724 6.532 -0.386 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.471 7.378 -1.272 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.478 9.210 0.444 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.707 8.360 1.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.691 10.042 -0.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.194 8.496 -0.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.003 9.320 -1.452 1.00 0.00 H new ATOM 64 N GLY A 5 3.334 5.094 3.147 1.00 0.00 N ATOM 65 CA GLY A 5 3.874 4.616 4.458 1.00 0.00 C ATOM 66 C GLY A 5 2.774 4.356 5.493 1.00 0.00 C ATOM 67 O GLY A 5 3.070 3.943 6.598 1.00 0.00 O ATOM 0 H GLY A 5 3.285 4.373 2.427 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.442 3.699 4.300 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.569 5.357 4.852 1.00 0.00 H new ATOM 71 N ALA A 6 1.544 4.598 5.115 1.00 0.00 N ATOM 72 CA ALA A 6 0.406 4.371 6.057 1.00 0.00 C ATOM 73 C ALA A 6 -0.084 2.919 5.889 1.00 0.00 C ATOM 74 O ALA A 6 0.005 2.384 4.800 1.00 0.00 O ATOM 75 CB ALA A 6 -0.719 5.348 5.722 1.00 0.00 C ATOM 0 H ALA A 6 1.279 4.944 4.193 1.00 0.00 H new ATOM 0 HA ALA A 6 0.721 4.533 7.088 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.554 5.189 6.405 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.356 6.370 5.825 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.052 5.182 4.697 1.00 0.00 H new ATOM 81 N PRO A 7 -0.585 2.315 6.946 1.00 0.00 N ATOM 82 CA PRO A 7 -0.893 0.856 6.960 1.00 0.00 C ATOM 83 C PRO A 7 -2.029 0.505 5.979 1.00 0.00 C ATOM 84 O PRO A 7 -3.184 0.770 6.248 1.00 0.00 O ATOM 85 CB PRO A 7 -1.249 0.523 8.413 1.00 0.00 C ATOM 86 CG PRO A 7 -1.496 1.860 9.128 1.00 0.00 C ATOM 87 CD PRO A 7 -0.911 2.978 8.247 1.00 0.00 C ATOM 0 HA PRO A 7 -0.043 0.262 6.623 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.136 -0.109 8.458 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.440 -0.028 8.893 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.563 2.017 9.287 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.024 1.861 10.110 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.628 3.787 8.109 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -0.021 3.414 8.702 1.00 0.00 H new ATOM 95 N CYS A 8 -1.651 -0.079 4.868 1.00 0.00 N ATOM 96 CA CYS A 8 -2.648 -0.482 3.816 1.00 0.00 C ATOM 97 C CYS A 8 -3.012 -1.971 3.809 1.00 0.00 C ATOM 98 O CYS A 8 -2.583 -2.739 4.649 1.00 0.00 O ATOM 99 CB CYS A 8 -2.080 -0.114 2.474 1.00 0.00 C ATOM 100 SG CYS A 8 -0.407 -0.732 2.197 1.00 0.00 S ATOM 0 H CYS A 8 -0.682 -0.298 4.639 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.574 0.047 4.044 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.735 -0.502 1.694 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.077 0.972 2.376 1.00 0.00 H new ATOM 105 N ARG A 9 -3.812 -2.299 2.823 1.00 0.00 N ATOM 106 CA ARG A 9 -4.308 -3.680 2.599 1.00 0.00 C ATOM 107 C ARG A 9 -4.224 -3.949 1.075 1.00 0.00 C ATOM 108 O ARG A 9 -4.933 -3.341 0.291 1.00 0.00 O ATOM 109 CB ARG A 9 -5.733 -3.707 3.101 1.00 0.00 C ATOM 110 CG ARG A 9 -6.297 -5.125 3.112 1.00 0.00 C ATOM 111 CD ARG A 9 -7.802 -5.070 3.478 1.00 0.00 C ATOM 112 NE ARG A 9 -7.967 -4.361 4.790 1.00 0.00 N ATOM 113 CZ ARG A 9 -8.178 -3.065 4.862 1.00 0.00 C ATOM 114 NH1 ARG A 9 -8.262 -2.330 3.782 1.00 0.00 N ATOM 115 NH2 ARG A 9 -8.294 -2.533 6.045 1.00 0.00 N ATOM 0 H ARG A 9 -4.153 -1.627 2.136 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.733 -4.447 3.118 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.773 -3.291 4.108 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.354 -3.072 2.469 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -6.164 -5.590 2.135 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.757 -5.739 3.833 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.359 -4.551 2.698 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -8.210 -6.079 3.543 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.914 -4.901 5.653 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -8.163 -2.761 2.863 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.426 -1.326 3.860 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.221 -3.119 6.877 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.458 -1.531 6.140 1.00 0.00 H new ATOM 129 N LYS A 10 -3.350 -4.862 0.721 1.00 0.00 N ATOM 130 CA LYS A 10 -3.140 -5.244 -0.718 1.00 0.00 C ATOM 131 C LYS A 10 -4.468 -5.657 -1.362 1.00 0.00 C ATOM 132 O LYS A 10 -4.675 -5.450 -2.544 1.00 0.00 O ATOM 133 CB LYS A 10 -2.183 -6.453 -0.861 1.00 0.00 C ATOM 134 CG LYS A 10 -0.734 -6.209 -0.381 1.00 0.00 C ATOM 135 CD LYS A 10 -0.647 -5.894 1.124 1.00 0.00 C ATOM 136 CE LYS A 10 0.826 -5.817 1.500 1.00 0.00 C ATOM 137 NZ LYS A 10 0.977 -5.468 2.939 1.00 0.00 N ATOM 0 H LYS A 10 -2.761 -5.370 1.381 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.713 -4.368 -1.207 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.597 -7.291 -0.301 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.156 -6.752 -1.909 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.131 -7.091 -0.598 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.304 -5.382 -0.946 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.148 -4.952 1.346 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.150 -6.667 1.706 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.310 -6.773 1.298 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.327 -5.070 0.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.659 -4.689 3.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.057 -5.173 3.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.321 -6.298 3.463 1.00 0.00 H new ATOM 151 N THR A 11 -5.304 -6.233 -0.529 1.00 0.00 N ATOM 152 CA THR A 11 -6.668 -6.728 -0.912 1.00 0.00 C ATOM 153 C THR A 11 -7.336 -5.843 -1.960 1.00 0.00 C ATOM 154 O THR A 11 -7.961 -6.327 -2.883 1.00 0.00 O ATOM 155 CB THR A 11 -7.552 -6.765 0.343 1.00 0.00 C ATOM 156 OG1 THR A 11 -6.887 -7.655 1.228 1.00 0.00 O ATOM 157 CG2 THR A 11 -8.911 -7.444 0.083 1.00 0.00 C ATOM 0 H THR A 11 -5.082 -6.388 0.454 1.00 0.00 H new ATOM 0 HA THR A 11 -6.551 -7.722 -1.345 1.00 0.00 H new ATOM 0 HB THR A 11 -7.710 -5.746 0.697 1.00 0.00 H new ATOM 0 HG1 THR A 11 -7.397 -7.729 2.062 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.499 -7.445 1.001 1.00 0.00 H new ATOM 0 HG22 THR A 11 -9.449 -6.897 -0.692 1.00 0.00 H new ATOM 0 HG23 THR A 11 -8.748 -8.471 -0.244 1.00 0.00 H new ATOM 165 N MET A 12 -7.167 -4.563 -1.761 1.00 0.00 N ATOM 166 CA MET A 12 -7.762 -3.567 -2.697 1.00 0.00 C ATOM 167 C MET A 12 -6.822 -2.381 -2.875 1.00 0.00 C ATOM 168 O MET A 12 -7.205 -1.393 -3.471 1.00 0.00 O ATOM 169 CB MET A 12 -9.113 -3.109 -2.106 1.00 0.00 C ATOM 170 CG MET A 12 -8.909 -2.459 -0.713 1.00 0.00 C ATOM 171 SD MET A 12 -10.390 -1.868 0.146 1.00 0.00 S ATOM 172 CE MET A 12 -10.793 -3.383 1.054 1.00 0.00 C ATOM 0 H MET A 12 -6.639 -4.163 -0.985 1.00 0.00 H new ATOM 0 HA MET A 12 -7.917 -4.014 -3.679 1.00 0.00 H new ATOM 0 HB2 MET A 12 -9.587 -2.396 -2.780 1.00 0.00 H new ATOM 0 HB3 MET A 12 -9.786 -3.962 -2.020 1.00 0.00 H new ATOM 0 HG2 MET A 12 -8.412 -3.186 -0.070 1.00 0.00 H new ATOM 0 HG3 MET A 12 -8.227 -1.617 -0.829 1.00 0.00 H new ATOM 0 HE1 MET A 12 -11.865 -3.415 1.250 1.00 0.00 H new ATOM 0 HE2 MET A 12 -10.507 -4.251 0.459 1.00 0.00 H new ATOM 0 HE3 MET A 12 -10.250 -3.396 1.999 1.00 0.00 H new ATOM 182 N TYR A 13 -5.621 -2.523 -2.357 1.00 0.00 N ATOM 183 CA TYR A 13 -4.593 -1.444 -2.443 1.00 0.00 C ATOM 184 C TYR A 13 -5.270 -0.214 -1.839 1.00 0.00 C ATOM 185 O TYR A 13 -5.745 0.684 -2.508 1.00 0.00 O ATOM 186 CB TYR A 13 -4.198 -1.251 -3.927 1.00 0.00 C ATOM 187 CG TYR A 13 -3.584 -2.578 -4.400 1.00 0.00 C ATOM 188 CD1 TYR A 13 -2.280 -2.899 -4.070 1.00 0.00 C ATOM 189 CD2 TYR A 13 -4.324 -3.473 -5.148 1.00 0.00 C ATOM 190 CE1 TYR A 13 -1.727 -4.092 -4.480 1.00 0.00 C ATOM 191 CE2 TYR A 13 -3.769 -4.667 -5.559 1.00 0.00 C ATOM 192 CZ TYR A 13 -2.469 -4.984 -5.227 1.00 0.00 C ATOM 193 OH TYR A 13 -1.914 -6.179 -5.638 1.00 0.00 O ATOM 0 H TYR A 13 -5.309 -3.362 -1.869 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.668 -1.662 -1.909 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.070 -0.992 -4.528 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.483 -0.435 -4.034 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.690 -2.208 -3.486 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.344 -3.236 -5.413 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.707 -4.331 -4.215 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.357 -5.358 -6.145 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.575 -6.687 -6.153 1.00 0.00 H new ATOM 203 N ASP A 14 -5.262 -0.261 -0.534 1.00 0.00 N ATOM 204 CA ASP A 14 -5.864 0.799 0.322 1.00 0.00 C ATOM 205 C ASP A 14 -4.951 2.033 0.423 1.00 0.00 C ATOM 206 O ASP A 14 -5.060 2.832 1.332 1.00 0.00 O ATOM 207 CB ASP A 14 -6.130 0.111 1.688 1.00 0.00 C ATOM 208 CG ASP A 14 -6.704 1.067 2.751 1.00 0.00 C ATOM 209 OD1 ASP A 14 -7.659 1.755 2.426 1.00 0.00 O ATOM 210 OD2 ASP A 14 -6.145 1.050 3.835 1.00 0.00 O ATOM 0 H ASP A 14 -4.843 -1.026 -0.005 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.791 1.194 -0.094 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.824 -0.716 1.541 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.198 -0.316 2.059 1.00 0.00 H new ATOM 215 N CYS A 15 -4.074 2.127 -0.543 1.00 0.00 N ATOM 216 CA CYS A 15 -3.103 3.260 -0.624 1.00 0.00 C ATOM 217 C CYS A 15 -3.460 4.247 -1.732 1.00 0.00 C ATOM 218 O CYS A 15 -3.945 3.859 -2.778 1.00 0.00 O ATOM 219 CB CYS A 15 -1.714 2.728 -0.906 1.00 0.00 C ATOM 220 SG CYS A 15 -1.051 1.594 0.326 1.00 0.00 S ATOM 0 H CYS A 15 -3.988 1.448 -1.299 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.141 3.777 0.335 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.727 2.221 -1.871 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.032 3.573 -1.000 1.00 0.00 H new ATOM 225 N CYS A 16 -3.201 5.502 -1.456 1.00 0.00 N ATOM 226 CA CYS A 16 -3.488 6.580 -2.442 1.00 0.00 C ATOM 227 C CYS A 16 -2.508 6.386 -3.610 1.00 0.00 C ATOM 228 O CYS A 16 -2.803 6.697 -4.747 1.00 0.00 O ATOM 229 CB CYS A 16 -3.271 7.922 -1.750 1.00 0.00 C ATOM 230 SG CYS A 16 -4.265 8.242 -0.272 1.00 0.00 S ATOM 0 H CYS A 16 -2.798 5.825 -0.577 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.511 6.549 -2.816 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.219 7.998 -1.476 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.470 8.714 -2.472 1.00 0.00 H new ATOM 235 N SER A 17 -1.360 5.862 -3.253 1.00 0.00 N ATOM 236 CA SER A 17 -0.271 5.585 -4.234 1.00 0.00 C ATOM 237 C SER A 17 -0.610 4.283 -4.982 1.00 0.00 C ATOM 238 O SER A 17 -0.149 4.066 -6.087 1.00 0.00 O ATOM 239 CB SER A 17 1.048 5.436 -3.461 1.00 0.00 C ATOM 240 OG SER A 17 2.031 5.210 -4.462 1.00 0.00 O ATOM 0 H SER A 17 -1.129 5.609 -2.292 1.00 0.00 H new ATOM 0 HA SER A 17 -0.173 6.395 -4.956 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.271 6.333 -2.883 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.002 4.605 -2.757 1.00 0.00 H new ATOM 0 HG SER A 17 2.393 4.304 -4.367 1.00 0.00 H new ATOM 246 N GLY A 18 -1.407 3.458 -4.345 1.00 0.00 N ATOM 247 CA GLY A 18 -1.822 2.153 -4.945 1.00 0.00 C ATOM 248 C GLY A 18 -0.733 1.079 -4.785 1.00 0.00 C ATOM 249 O GLY A 18 -1.008 -0.097 -4.931 1.00 0.00 O ATOM 0 H GLY A 18 -1.793 3.639 -3.418 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.742 1.811 -4.471 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.042 2.293 -6.003 1.00 0.00 H new ATOM 253 N SER A 19 0.466 1.518 -4.488 1.00 0.00 N ATOM 254 CA SER A 19 1.619 0.585 -4.304 1.00 0.00 C ATOM 255 C SER A 19 1.742 0.190 -2.823 1.00 0.00 C ATOM 256 O SER A 19 2.695 0.539 -2.151 1.00 0.00 O ATOM 257 CB SER A 19 2.890 1.310 -4.814 1.00 0.00 C ATOM 258 OG SER A 19 2.983 2.492 -4.029 1.00 0.00 O ATOM 0 H SER A 19 0.697 2.504 -4.363 1.00 0.00 H new ATOM 0 HA SER A 19 1.477 -0.337 -4.868 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.775 0.686 -4.693 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.810 1.547 -5.875 1.00 0.00 H new ATOM 0 HG SER A 19 2.997 2.253 -3.079 1.00 0.00 H new ATOM 264 N CYS A 20 0.758 -0.539 -2.356 1.00 0.00 N ATOM 265 CA CYS A 20 0.773 -0.979 -0.931 1.00 0.00 C ATOM 266 C CYS A 20 1.916 -1.948 -0.589 1.00 0.00 C ATOM 267 O CYS A 20 1.898 -3.107 -0.957 1.00 0.00 O ATOM 268 CB CYS A 20 -0.586 -1.638 -0.592 1.00 0.00 C ATOM 269 SG CYS A 20 -0.698 -2.367 1.057 1.00 0.00 S ATOM 0 H CYS A 20 -0.050 -0.846 -2.898 1.00 0.00 H new ATOM 0 HA CYS A 20 0.942 -0.087 -0.328 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.371 -0.888 -0.694 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.789 -2.415 -1.330 1.00 0.00 H new ATOM 274 N GLY A 21 2.877 -1.396 0.114 1.00 0.00 N ATOM 275 CA GLY A 21 4.096 -2.138 0.574 1.00 0.00 C ATOM 276 C GLY A 21 3.717 -3.477 1.223 1.00 0.00 C ATOM 277 O GLY A 21 2.762 -3.569 1.969 1.00 0.00 O ATOM 0 H GLY A 21 2.864 -0.417 0.400 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.758 -2.316 -0.273 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.649 -1.528 1.288 1.00 0.00 H new ATOM 281 N ARG A 22 4.521 -4.455 0.905 1.00 0.00 N ATOM 282 CA ARG A 22 4.356 -5.865 1.397 1.00 0.00 C ATOM 283 C ARG A 22 4.761 -5.930 2.889 1.00 0.00 C ATOM 284 O ARG A 22 4.660 -6.948 3.544 1.00 0.00 O ATOM 285 CB ARG A 22 5.257 -6.756 0.492 1.00 0.00 C ATOM 286 CG ARG A 22 4.754 -8.230 0.330 1.00 0.00 C ATOM 287 CD ARG A 22 4.614 -9.039 1.630 1.00 0.00 C ATOM 288 NE ARG A 22 5.936 -9.091 2.330 1.00 0.00 N ATOM 289 CZ ARG A 22 6.875 -9.934 1.975 1.00 0.00 C ATOM 290 NH1 ARG A 22 6.686 -10.768 0.985 1.00 0.00 N ATOM 291 NH2 ARG A 22 7.996 -9.917 2.641 1.00 0.00 N ATOM 0 H ARG A 22 5.328 -4.331 0.293 1.00 0.00 H new ATOM 0 HA ARG A 22 3.326 -6.216 1.337 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.326 -6.298 -0.495 1.00 0.00 H new ATOM 0 HB3 ARG A 22 6.265 -6.772 0.907 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.785 -8.210 -0.169 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.442 -8.757 -0.331 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.866 -8.581 2.277 1.00 0.00 H new ATOM 0 HD3 ARG A 22 4.268 -10.048 1.407 1.00 0.00 H new ATOM 0 HE ARG A 22 6.111 -8.452 3.106 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.800 -10.767 0.480 1.00 0.00 H new ATOM 0 HH12 ARG A 22 7.425 -11.419 0.719 1.00 0.00 H new ATOM 0 HH21 ARG A 22 8.121 -9.261 3.412 1.00 0.00 H new ATOM 0 HH22 ARG A 22 8.748 -10.560 2.391 1.00 0.00 H new ATOM 305 N ARG A 23 5.210 -4.811 3.392 1.00 0.00 N ATOM 306 CA ARG A 23 5.640 -4.701 4.818 1.00 0.00 C ATOM 307 C ARG A 23 4.318 -4.590 5.594 1.00 0.00 C ATOM 308 O ARG A 23 4.164 -5.141 6.666 1.00 0.00 O ATOM 309 CB ARG A 23 6.522 -3.435 4.896 1.00 0.00 C ATOM 310 CG ARG A 23 7.168 -3.117 6.271 1.00 0.00 C ATOM 311 CD ARG A 23 6.135 -2.781 7.366 1.00 0.00 C ATOM 312 NE ARG A 23 6.882 -2.346 8.588 1.00 0.00 N ATOM 313 CZ ARG A 23 7.318 -1.116 8.726 1.00 0.00 C ATOM 314 NH1 ARG A 23 7.113 -0.226 7.791 1.00 0.00 N ATOM 315 NH2 ARG A 23 7.961 -0.814 9.820 1.00 0.00 N ATOM 0 H ARG A 23 5.299 -3.945 2.860 1.00 0.00 H new ATOM 0 HA ARG A 23 6.224 -5.528 5.222 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.320 -3.531 4.160 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.915 -2.579 4.599 1.00 0.00 H new ATOM 0 HG2 ARG A 23 7.763 -3.972 6.592 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.853 -2.277 6.157 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.464 -1.991 7.028 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.517 -3.651 7.587 1.00 0.00 H new ATOM 0 HE ARG A 23 7.056 -3.022 9.332 1.00 0.00 H new ATOM 0 HH11 ARG A 23 6.609 -0.484 6.943 1.00 0.00 H new ATOM 0 HH12 ARG A 23 7.457 0.727 7.910 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.111 -1.525 10.536 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.314 0.133 9.959 1.00 0.00 H new ATOM 329 N GLY A 24 3.405 -3.875 4.987 1.00 0.00 N ATOM 330 CA GLY A 24 2.054 -3.645 5.572 1.00 0.00 C ATOM 331 C GLY A 24 1.698 -2.164 5.457 1.00 0.00 C ATOM 332 O GLY A 24 0.649 -1.756 5.917 1.00 0.00 O ATOM 0 H GLY A 24 3.548 -3.428 4.081 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.312 -4.250 5.051 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.041 -3.954 6.617 1.00 0.00 H new ATOM 336 N LYS A 25 2.575 -1.409 4.835 1.00 0.00 N ATOM 337 CA LYS A 25 2.327 0.059 4.674 1.00 0.00 C ATOM 338 C LYS A 25 2.278 0.443 3.205 1.00 0.00 C ATOM 339 O LYS A 25 2.396 -0.421 2.365 1.00 0.00 O ATOM 340 CB LYS A 25 3.448 0.837 5.441 1.00 0.00 C ATOM 341 CG LYS A 25 4.913 0.464 5.076 1.00 0.00 C ATOM 342 CD LYS A 25 5.206 0.761 3.601 1.00 0.00 C ATOM 343 CE LYS A 25 6.707 0.618 3.298 1.00 0.00 C ATOM 344 NZ LYS A 25 7.174 -0.767 3.579 1.00 0.00 N ATOM 0 H LYS A 25 3.450 -1.746 4.433 1.00 0.00 H new ATOM 0 HA LYS A 25 1.357 0.322 5.096 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.310 1.903 5.260 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.309 0.674 6.510 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.602 1.025 5.707 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.084 -0.593 5.278 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.637 0.079 2.969 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.877 1.771 3.357 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.897 0.866 2.254 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.274 1.327 3.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.163 -0.869 3.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.107 -0.956 4.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.580 -1.446 3.061 1.00 0.00 H new ATOM 358 N CYS A 26 2.107 1.710 2.930 1.00 0.00 N ATOM 359 CA CYS A 26 2.041 2.181 1.510 1.00 0.00 C ATOM 360 C CYS A 26 3.352 2.646 0.860 1.00 0.00 C ATOM 361 O CYS A 26 4.328 2.960 1.509 1.00 0.00 O ATOM 362 CB CYS A 26 1.023 3.300 1.464 1.00 0.00 C ATOM 363 SG CYS A 26 -0.664 2.820 1.881 1.00 0.00 S ATOM 0 H CYS A 26 2.009 2.445 3.631 1.00 0.00 H new ATOM 0 HA CYS A 26 1.771 1.308 0.917 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.340 4.086 2.149 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.024 3.730 0.462 1.00 0.00 H new HETATM 368 N NH2 A 27 3.395 2.702 -0.445 1.00 0.00 N TER 371 NH2 A 27