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 -108:sc= 0.634 USER MOD Set 1.2: A 19 SER OG : rot 62:sc= 0.708 USER MOD Single : A 1 CYS N :NH3+ -153:sc= 0.0389 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -179:sc= 0.234 (180deg=0.23) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -141:sc= 1.25 (180deg=-0.27) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0202 USER MOD Single : A 12 MET CE :methyl -149:sc= 0 (180deg=-0.298) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -148:sc= 0 (180deg=-0.353) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -8.352 6.595 1.581 1.00 0.00 N ATOM 2 CA CYS A 1 -7.081 5.950 1.147 1.00 0.00 C ATOM 3 C CYS A 1 -5.951 6.353 2.100 1.00 0.00 C ATOM 4 O CYS A 1 -5.966 7.428 2.668 1.00 0.00 O ATOM 5 CB CYS A 1 -6.716 6.398 -0.271 1.00 0.00 C ATOM 6 SG CYS A 1 -6.411 8.165 -0.527 1.00 0.00 S ATOM 0 H1 CYS A 1 -9.158 6.015 1.272 1.00 0.00 H new ATOM 0 H2 CYS A 1 -8.362 6.679 2.618 1.00 0.00 H new ATOM 0 H3 CYS A 1 -8.423 7.542 1.156 1.00 0.00 H new ATOM 0 HA CYS A 1 -7.215 4.868 1.161 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.824 5.853 -0.578 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -7.521 6.094 -0.939 1.00 0.00 H new ATOM 13 N LYS A 2 -5.001 5.463 2.237 1.00 0.00 N ATOM 14 CA LYS A 2 -3.829 5.703 3.129 1.00 0.00 C ATOM 15 C LYS A 2 -2.642 6.254 2.326 1.00 0.00 C ATOM 16 O LYS A 2 -2.238 5.667 1.342 1.00 0.00 O ATOM 17 CB LYS A 2 -3.418 4.372 3.819 1.00 0.00 C ATOM 18 CG LYS A 2 -4.468 3.839 4.832 1.00 0.00 C ATOM 19 CD LYS A 2 -5.817 3.449 4.188 1.00 0.00 C ATOM 20 CE LYS A 2 -6.756 2.886 5.270 1.00 0.00 C ATOM 21 NZ LYS A 2 -6.159 1.669 5.892 1.00 0.00 N ATOM 0 H LYS A 2 -4.990 4.563 1.758 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.110 6.437 3.884 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -3.248 3.615 3.054 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.470 4.520 4.337 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.056 2.969 5.344 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.646 4.601 5.591 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -6.271 4.319 3.714 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -5.658 2.706 3.406 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.936 3.642 6.034 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.723 2.641 4.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.811 1.290 6.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -5.994 0.950 5.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -5.255 1.917 6.343 1.00 0.00 H new ATOM 35 N GLY A 3 -2.117 7.370 2.772 1.00 0.00 N ATOM 36 CA GLY A 3 -0.949 8.019 2.083 1.00 0.00 C ATOM 37 C GLY A 3 0.258 7.067 2.019 1.00 0.00 C ATOM 38 O GLY A 3 0.194 5.975 2.545 1.00 0.00 O ATOM 0 H GLY A 3 -2.451 7.868 3.597 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.237 8.314 1.074 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.670 8.929 2.614 1.00 0.00 H new ATOM 42 N LYS A 4 1.330 7.484 1.389 1.00 0.00 N ATOM 43 CA LYS A 4 2.523 6.593 1.298 1.00 0.00 C ATOM 44 C LYS A 4 3.050 6.216 2.698 1.00 0.00 C ATOM 45 O LYS A 4 2.955 6.986 3.635 1.00 0.00 O ATOM 46 CB LYS A 4 3.570 7.352 0.410 1.00 0.00 C ATOM 47 CG LYS A 4 4.128 8.699 0.953 1.00 0.00 C ATOM 48 CD LYS A 4 5.168 8.495 2.079 1.00 0.00 C ATOM 49 CE LYS A 4 5.696 9.865 2.529 1.00 0.00 C ATOM 50 NZ LYS A 4 6.697 9.687 3.619 1.00 0.00 N ATOM 0 H LYS A 4 1.428 8.394 0.939 1.00 0.00 H new ATOM 0 HA LYS A 4 2.283 5.635 0.837 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.413 6.683 0.238 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.112 7.544 -0.560 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.586 9.255 0.135 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.304 9.305 1.329 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.713 7.972 2.921 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.990 7.873 1.724 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.151 10.384 1.686 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.871 10.486 2.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.051 10.617 3.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 6.249 9.209 4.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.490 9.110 3.272 1.00 0.00 H new ATOM 64 N GLY A 5 3.568 5.016 2.787 1.00 0.00 N ATOM 65 CA GLY A 5 4.130 4.475 4.066 1.00 0.00 C ATOM 66 C GLY A 5 3.082 4.350 5.183 1.00 0.00 C ATOM 67 O GLY A 5 3.432 4.062 6.311 1.00 0.00 O ATOM 0 H GLY A 5 3.627 4.368 2.001 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.569 3.495 3.877 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.937 5.125 4.405 1.00 0.00 H new ATOM 71 N ALA A 6 1.834 4.567 4.842 1.00 0.00 N ATOM 72 CA ALA A 6 0.730 4.473 5.856 1.00 0.00 C ATOM 73 C ALA A 6 0.065 3.075 5.847 1.00 0.00 C ATOM 74 O ALA A 6 0.088 2.410 4.831 1.00 0.00 O ATOM 75 CB ALA A 6 -0.302 5.562 5.534 1.00 0.00 C ATOM 0 H ALA A 6 1.529 4.807 3.899 1.00 0.00 H new ATOM 0 HA ALA A 6 1.141 4.620 6.855 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.117 5.516 6.257 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.174 6.541 5.585 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.698 5.403 4.531 1.00 0.00 H new ATOM 81 N PRO A 7 -0.508 2.665 6.966 1.00 0.00 N ATOM 82 CA PRO A 7 -1.022 1.274 7.160 1.00 0.00 C ATOM 83 C PRO A 7 -2.209 0.916 6.237 1.00 0.00 C ATOM 84 O PRO A 7 -3.361 1.081 6.588 1.00 0.00 O ATOM 85 CB PRO A 7 -1.390 1.184 8.649 1.00 0.00 C ATOM 86 CG PRO A 7 -1.463 2.620 9.176 1.00 0.00 C ATOM 87 CD PRO A 7 -0.722 3.518 8.177 1.00 0.00 C ATOM 0 HA PRO A 7 -0.263 0.542 6.883 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.345 0.675 8.781 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.644 0.609 9.197 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.501 2.938 9.280 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.008 2.689 10.164 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.308 4.405 7.935 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.227 3.864 8.587 1.00 0.00 H new ATOM 95 N CYS A 8 -1.859 0.430 5.073 1.00 0.00 N ATOM 96 CA CYS A 8 -2.855 0.016 4.029 1.00 0.00 C ATOM 97 C CYS A 8 -3.135 -1.489 4.056 1.00 0.00 C ATOM 98 O CYS A 8 -2.835 -2.173 5.014 1.00 0.00 O ATOM 99 CB CYS A 8 -2.297 0.414 2.673 1.00 0.00 C ATOM 100 SG CYS A 8 -0.600 -0.133 2.372 1.00 0.00 S ATOM 0 H CYS A 8 -0.888 0.297 4.791 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.804 0.514 4.230 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.941 0.005 1.895 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.337 1.499 2.582 1.00 0.00 H new ATOM 105 N ARG A 9 -3.711 -1.933 2.967 1.00 0.00 N ATOM 106 CA ARG A 9 -4.076 -3.350 2.770 1.00 0.00 C ATOM 107 C ARG A 9 -3.647 -3.729 1.335 1.00 0.00 C ATOM 108 O ARG A 9 -4.276 -3.348 0.358 1.00 0.00 O ATOM 109 CB ARG A 9 -5.578 -3.441 2.961 1.00 0.00 C ATOM 110 CG ARG A 9 -6.060 -4.892 3.004 1.00 0.00 C ATOM 111 CD ARG A 9 -7.608 -4.906 3.030 1.00 0.00 C ATOM 112 NE ARG A 9 -8.090 -4.079 4.187 1.00 0.00 N ATOM 113 CZ ARG A 9 -8.402 -2.808 4.053 1.00 0.00 C ATOM 114 NH1 ARG A 9 -8.313 -2.207 2.895 1.00 0.00 N ATOM 115 NH2 ARG A 9 -8.797 -2.159 5.111 1.00 0.00 N ATOM 0 H ARG A 9 -3.949 -1.334 2.177 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.591 -4.032 3.468 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.857 -2.938 3.887 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.080 -2.916 2.149 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.693 -5.437 2.134 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.664 -5.395 3.886 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.003 -4.509 2.095 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.973 -5.929 3.122 1.00 0.00 H new ATOM 0 HE ARG A 9 -8.178 -4.516 5.104 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.997 -2.724 2.075 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.560 -1.221 2.812 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.857 -2.637 6.010 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.046 -1.172 5.041 1.00 0.00 H new ATOM 129 N LYS A 10 -2.565 -4.472 1.300 1.00 0.00 N ATOM 130 CA LYS A 10 -1.945 -4.984 0.035 1.00 0.00 C ATOM 131 C LYS A 10 -3.030 -5.471 -0.935 1.00 0.00 C ATOM 132 O LYS A 10 -3.078 -5.098 -2.091 1.00 0.00 O ATOM 133 CB LYS A 10 -0.984 -6.117 0.459 1.00 0.00 C ATOM 134 CG LYS A 10 -0.559 -6.994 -0.730 1.00 0.00 C ATOM 135 CD LYS A 10 0.152 -6.245 -1.856 1.00 0.00 C ATOM 136 CE LYS A 10 1.507 -5.725 -1.372 1.00 0.00 C ATOM 137 NZ LYS A 10 2.255 -5.108 -2.501 1.00 0.00 N ATOM 0 H LYS A 10 -2.063 -4.757 2.141 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.398 -4.206 -0.498 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.098 -5.685 0.924 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.468 -6.739 1.212 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.099 -7.783 -0.365 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.444 -7.481 -1.139 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.293 -6.907 -2.711 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.465 -5.413 -2.195 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.361 -4.991 -0.579 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.087 -6.543 -0.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.263 -5.351 -2.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.881 -5.467 -3.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.144 -4.074 -2.467 1.00 0.00 H new ATOM 151 N THR A 11 -3.841 -6.308 -0.349 1.00 0.00 N ATOM 152 CA THR A 11 -5.019 -6.976 -0.983 1.00 0.00 C ATOM 153 C THR A 11 -5.615 -6.236 -2.184 1.00 0.00 C ATOM 154 O THR A 11 -5.851 -6.830 -3.218 1.00 0.00 O ATOM 155 CB THR A 11 -6.111 -7.134 0.085 1.00 0.00 C ATOM 156 OG1 THR A 11 -5.509 -7.899 1.120 1.00 0.00 O ATOM 157 CG2 THR A 11 -7.284 -8.014 -0.403 1.00 0.00 C ATOM 0 H THR A 11 -3.721 -6.577 0.628 1.00 0.00 H new ATOM 0 HA THR A 11 -4.659 -7.929 -1.369 1.00 0.00 H new ATOM 0 HB THR A 11 -6.480 -6.147 0.363 1.00 0.00 H new ATOM 0 HG1 THR A 11 -6.156 -8.038 1.843 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.031 -8.096 0.387 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.737 -7.560 -1.285 1.00 0.00 H new ATOM 0 HG23 THR A 11 -6.913 -9.007 -0.656 1.00 0.00 H new ATOM 165 N MET A 12 -5.837 -4.958 -1.996 1.00 0.00 N ATOM 166 CA MET A 12 -6.429 -4.128 -3.093 1.00 0.00 C ATOM 167 C MET A 12 -5.774 -2.756 -3.201 1.00 0.00 C ATOM 168 O MET A 12 -6.337 -1.860 -3.802 1.00 0.00 O ATOM 169 CB MET A 12 -7.938 -3.988 -2.805 1.00 0.00 C ATOM 170 CG MET A 12 -8.179 -3.294 -1.442 1.00 0.00 C ATOM 171 SD MET A 12 -9.901 -3.065 -0.933 1.00 0.00 S ATOM 172 CE MET A 12 -10.179 -4.715 -0.238 1.00 0.00 C ATOM 0 H MET A 12 -5.635 -4.454 -1.133 1.00 0.00 H new ATOM 0 HA MET A 12 -6.256 -4.621 -4.050 1.00 0.00 H new ATOM 0 HB2 MET A 12 -8.412 -3.412 -3.600 1.00 0.00 H new ATOM 0 HB3 MET A 12 -8.405 -4.973 -2.804 1.00 0.00 H new ATOM 0 HG2 MET A 12 -7.672 -3.874 -0.671 1.00 0.00 H new ATOM 0 HG3 MET A 12 -7.701 -2.315 -1.470 1.00 0.00 H new ATOM 0 HE1 MET A 12 -11.225 -4.994 -0.369 1.00 0.00 H new ATOM 0 HE2 MET A 12 -9.544 -5.437 -0.751 1.00 0.00 H new ATOM 0 HE3 MET A 12 -9.936 -4.708 0.825 1.00 0.00 H new ATOM 182 N TYR A 13 -4.606 -2.639 -2.621 1.00 0.00 N ATOM 183 CA TYR A 13 -3.846 -1.358 -2.635 1.00 0.00 C ATOM 184 C TYR A 13 -4.790 -0.296 -2.063 1.00 0.00 C ATOM 185 O TYR A 13 -5.340 0.535 -2.763 1.00 0.00 O ATOM 186 CB TYR A 13 -3.432 -1.033 -4.089 1.00 0.00 C ATOM 187 CG TYR A 13 -2.574 -2.167 -4.677 1.00 0.00 C ATOM 188 CD1 TYR A 13 -1.474 -2.665 -4.004 1.00 0.00 C ATOM 189 CD2 TYR A 13 -2.899 -2.710 -5.907 1.00 0.00 C ATOM 190 CE1 TYR A 13 -0.717 -3.679 -4.545 1.00 0.00 C ATOM 191 CE2 TYR A 13 -2.140 -3.726 -6.449 1.00 0.00 C ATOM 192 CZ TYR A 13 -1.044 -4.218 -5.771 1.00 0.00 C ATOM 193 OH TYR A 13 -0.284 -5.234 -6.311 1.00 0.00 O ATOM 0 H TYR A 13 -4.139 -3.399 -2.127 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.933 -1.404 -2.042 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.322 -0.888 -4.702 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.873 -0.098 -4.113 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.205 -2.253 -3.042 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.755 -2.335 -6.448 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.139 -4.055 -4.005 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.406 -4.139 -7.411 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.657 -5.496 -7.179 1.00 0.00 H new ATOM 203 N ASP A 14 -4.932 -0.382 -0.767 1.00 0.00 N ATOM 204 CA ASP A 14 -5.818 0.560 -0.009 1.00 0.00 C ATOM 205 C ASP A 14 -5.134 1.929 0.194 1.00 0.00 C ATOM 206 O ASP A 14 -5.530 2.722 1.025 1.00 0.00 O ATOM 207 CB ASP A 14 -6.135 -0.154 1.321 1.00 0.00 C ATOM 208 CG ASP A 14 -7.075 0.609 2.277 1.00 0.00 C ATOM 209 OD1 ASP A 14 -7.890 1.383 1.801 1.00 0.00 O ATOM 210 OD2 ASP A 14 -6.914 0.356 3.459 1.00 0.00 O ATOM 0 H ASP A 14 -4.463 -1.078 -0.187 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.737 0.787 -0.550 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.582 -1.122 1.096 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.197 -0.349 1.841 1.00 0.00 H new ATOM 215 N CYS A 15 -4.118 2.151 -0.599 1.00 0.00 N ATOM 216 CA CYS A 15 -3.334 3.425 -0.547 1.00 0.00 C ATOM 217 C CYS A 15 -3.755 4.433 -1.614 1.00 0.00 C ATOM 218 O CYS A 15 -4.314 4.073 -2.632 1.00 0.00 O ATOM 219 CB CYS A 15 -1.874 3.106 -0.749 1.00 0.00 C ATOM 220 SG CYS A 15 -1.175 1.943 0.436 1.00 0.00 S ATOM 0 H CYS A 15 -3.790 1.486 -1.299 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.523 3.877 0.427 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.742 2.702 -1.753 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.305 4.035 -0.702 1.00 0.00 H new ATOM 225 N CYS A 16 -3.461 5.678 -1.328 1.00 0.00 N ATOM 226 CA CYS A 16 -3.791 6.788 -2.261 1.00 0.00 C ATOM 227 C CYS A 16 -2.826 6.623 -3.446 1.00 0.00 C ATOM 228 O CYS A 16 -3.150 6.927 -4.577 1.00 0.00 O ATOM 229 CB CYS A 16 -3.559 8.109 -1.538 1.00 0.00 C ATOM 230 SG CYS A 16 -4.473 8.378 0.000 1.00 0.00 S ATOM 0 H CYS A 16 -2.997 5.972 -0.469 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.826 6.774 -2.603 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.495 8.192 -1.318 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.806 8.919 -2.225 1.00 0.00 H new ATOM 235 N SER A 17 -1.657 6.131 -3.107 1.00 0.00 N ATOM 236 CA SER A 17 -0.578 5.882 -4.105 1.00 0.00 C ATOM 237 C SER A 17 -1.002 4.673 -4.958 1.00 0.00 C ATOM 238 O SER A 17 -0.562 4.516 -6.081 1.00 0.00 O ATOM 239 CB SER A 17 0.723 5.581 -3.348 1.00 0.00 C ATOM 240 OG SER A 17 1.697 5.390 -4.365 1.00 0.00 O ATOM 0 H SER A 17 -1.404 5.886 -2.150 1.00 0.00 H new ATOM 0 HA SER A 17 -0.417 6.746 -4.750 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.996 6.404 -2.688 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.622 4.692 -2.725 1.00 0.00 H new ATOM 0 HG SER A 17 1.936 4.441 -4.415 1.00 0.00 H new ATOM 246 N GLY A 18 -1.851 3.858 -4.377 1.00 0.00 N ATOM 247 CA GLY A 18 -2.360 2.641 -5.071 1.00 0.00 C ATOM 248 C GLY A 18 -1.271 1.588 -5.263 1.00 0.00 C ATOM 249 O GLY A 18 -1.322 0.805 -6.192 1.00 0.00 O ATOM 0 H GLY A 18 -2.216 3.991 -3.434 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.180 2.212 -4.495 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.766 2.922 -6.043 1.00 0.00 H new ATOM 253 N SER A 19 -0.321 1.609 -4.367 1.00 0.00 N ATOM 254 CA SER A 19 0.812 0.644 -4.421 1.00 0.00 C ATOM 255 C SER A 19 1.164 0.222 -2.991 1.00 0.00 C ATOM 256 O SER A 19 2.277 0.405 -2.531 1.00 0.00 O ATOM 257 CB SER A 19 1.999 1.349 -5.130 1.00 0.00 C ATOM 258 OG SER A 19 2.265 2.505 -4.348 1.00 0.00 O ATOM 0 H SER A 19 -0.283 2.266 -3.587 1.00 0.00 H new ATOM 0 HA SER A 19 0.557 -0.257 -4.980 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.871 0.698 -5.180 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.743 1.617 -6.155 1.00 0.00 H new ATOM 0 HG SER A 19 2.531 2.235 -3.444 1.00 0.00 H new ATOM 264 N CYS A 20 0.184 -0.340 -2.323 1.00 0.00 N ATOM 265 CA CYS A 20 0.414 -0.793 -0.921 1.00 0.00 C ATOM 266 C CYS A 20 1.475 -1.897 -0.880 1.00 0.00 C ATOM 267 O CYS A 20 1.634 -2.653 -1.817 1.00 0.00 O ATOM 268 CB CYS A 20 -0.905 -1.306 -0.321 1.00 0.00 C ATOM 269 SG CYS A 20 -0.823 -1.881 1.390 1.00 0.00 S ATOM 0 H CYS A 20 -0.755 -0.502 -2.687 1.00 0.00 H new ATOM 0 HA CYS A 20 0.773 0.051 -0.333 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.644 -0.507 -0.380 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.270 -2.124 -0.942 1.00 0.00 H new ATOM 274 N GLY A 21 2.156 -1.922 0.232 1.00 0.00 N ATOM 275 CA GLY A 21 3.253 -2.901 0.511 1.00 0.00 C ATOM 276 C GLY A 21 2.816 -4.143 1.292 1.00 0.00 C ATOM 277 O GLY A 21 1.906 -4.110 2.098 1.00 0.00 O ATOM 0 H GLY A 21 1.989 -1.270 0.999 1.00 0.00 H new ATOM 0 HA2 GLY A 21 3.688 -3.218 -0.437 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.040 -2.395 1.070 1.00 0.00 H new ATOM 281 N ARG A 22 3.530 -5.201 1.002 1.00 0.00 N ATOM 282 CA ARG A 22 3.295 -6.541 1.630 1.00 0.00 C ATOM 283 C ARG A 22 3.591 -6.566 3.130 1.00 0.00 C ATOM 284 O ARG A 22 3.269 -7.516 3.817 1.00 0.00 O ATOM 285 CB ARG A 22 4.169 -7.589 0.857 1.00 0.00 C ATOM 286 CG ARG A 22 5.692 -7.254 0.745 1.00 0.00 C ATOM 287 CD ARG A 22 6.432 -7.218 2.099 1.00 0.00 C ATOM 288 NE ARG A 22 7.880 -6.953 1.831 1.00 0.00 N ATOM 289 CZ ARG A 22 8.714 -7.907 1.495 1.00 0.00 C ATOM 290 NH1 ARG A 22 8.306 -9.143 1.379 1.00 0.00 N ATOM 291 NH2 ARG A 22 9.959 -7.580 1.281 1.00 0.00 N ATOM 0 H ARG A 22 4.297 -5.191 0.329 1.00 0.00 H new ATOM 0 HA ARG A 22 2.236 -6.786 1.550 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.064 -8.556 1.350 1.00 0.00 H new ATOM 0 HB3 ARG A 22 3.765 -7.699 -0.150 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.169 -7.994 0.102 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.805 -6.286 0.256 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.015 -6.441 2.740 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.309 -8.165 2.625 1.00 0.00 H new ATOM 0 HE ARG A 22 8.230 -5.998 1.912 1.00 0.00 H new ATOM 0 HH11 ARG A 22 7.328 -9.375 1.551 1.00 0.00 H new ATOM 0 HH12 ARG A 22 8.966 -9.875 1.117 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.255 -6.609 1.377 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.636 -8.296 1.018 1.00 0.00 H new ATOM 305 N ARG A 23 4.200 -5.501 3.579 1.00 0.00 N ATOM 306 CA ARG A 23 4.562 -5.346 5.017 1.00 0.00 C ATOM 307 C ARG A 23 3.198 -4.910 5.586 1.00 0.00 C ATOM 308 O ARG A 23 2.717 -5.426 6.575 1.00 0.00 O ATOM 309 CB ARG A 23 5.656 -4.248 5.086 1.00 0.00 C ATOM 310 CG ARG A 23 6.393 -4.038 6.450 1.00 0.00 C ATOM 311 CD ARG A 23 5.507 -3.644 7.649 1.00 0.00 C ATOM 312 NE ARG A 23 4.684 -4.813 8.077 1.00 0.00 N ATOM 313 CZ ARG A 23 3.893 -4.745 9.120 1.00 0.00 C ATOM 314 NH1 ARG A 23 3.801 -3.643 9.816 1.00 0.00 N ATOM 315 NH2 ARG A 23 3.205 -5.807 9.436 1.00 0.00 N ATOM 0 H ARG A 23 4.468 -4.711 2.992 1.00 0.00 H new ATOM 0 HA ARG A 23 4.971 -6.204 5.550 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.408 -4.476 4.331 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.198 -3.300 4.803 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.919 -4.959 6.701 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.150 -3.266 6.315 1.00 0.00 H new ATOM 0 HD2 ARG A 23 6.130 -3.304 8.476 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.858 -2.812 7.375 1.00 0.00 H new ATOM 0 HE ARG A 23 4.738 -5.683 7.547 1.00 0.00 H new ATOM 0 HH11 ARG A 23 4.348 -2.824 9.549 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.182 -3.601 10.626 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.292 -6.656 8.877 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.580 -5.789 10.242 1.00 0.00 H new ATOM 329 N GLY A 24 2.619 -3.964 4.888 1.00 0.00 N ATOM 330 CA GLY A 24 1.297 -3.394 5.264 1.00 0.00 C ATOM 331 C GLY A 24 1.378 -1.868 5.217 1.00 0.00 C ATOM 332 O GLY A 24 0.496 -1.208 5.727 1.00 0.00 O ATOM 0 H GLY A 24 3.025 -3.554 4.047 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.526 -3.751 4.581 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.015 -3.725 6.264 1.00 0.00 H new ATOM 336 N LYS A 25 2.424 -1.356 4.607 1.00 0.00 N ATOM 337 CA LYS A 25 2.595 0.135 4.511 1.00 0.00 C ATOM 338 C LYS A 25 2.535 0.494 3.041 1.00 0.00 C ATOM 339 O LYS A 25 2.869 -0.304 2.194 1.00 0.00 O ATOM 340 CB LYS A 25 3.952 0.580 5.055 1.00 0.00 C ATOM 341 CG LYS A 25 4.148 0.097 6.511 1.00 0.00 C ATOM 342 CD LYS A 25 3.094 0.746 7.440 1.00 0.00 C ATOM 343 CE LYS A 25 3.271 0.212 8.867 1.00 0.00 C ATOM 344 NZ LYS A 25 2.257 0.838 9.760 1.00 0.00 N ATOM 0 H LYS A 25 3.166 -1.904 4.172 1.00 0.00 H new ATOM 0 HA LYS A 25 1.816 0.626 5.095 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.749 0.183 4.426 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.026 1.667 5.015 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.062 -0.989 6.556 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.151 0.352 6.854 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.204 1.830 7.430 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.090 0.524 7.079 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.161 -0.872 8.877 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.275 0.434 9.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.653 0.941 10.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.999 1.775 9.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.410 0.236 9.799 1.00 0.00 H new ATOM 358 N CYS A 26 2.128 1.703 2.794 1.00 0.00 N ATOM 359 CA CYS A 26 2.003 2.189 1.388 1.00 0.00 C ATOM 360 C CYS A 26 3.289 2.486 0.628 1.00 0.00 C ATOM 361 O CYS A 26 4.370 2.547 1.179 1.00 0.00 O ATOM 362 CB CYS A 26 1.122 3.422 1.423 1.00 0.00 C ATOM 363 SG CYS A 26 -0.571 3.116 1.961 1.00 0.00 S ATOM 0 H CYS A 26 1.873 2.385 3.509 1.00 0.00 H new ATOM 0 HA CYS A 26 1.581 1.359 0.822 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.574 4.157 2.089 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.099 3.865 0.427 1.00 0.00 H new HETATM 368 N NH2 A 27 3.184 2.663 -0.662 1.00 0.00 N TER 371 NH2 A 27