USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 183 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 17 SER OG : rot -112:sc= 1.08 USER MOD Set 1.2: A 19 SER OG : rot 58:sc= 1.31 USER MOD Single : A 1 CYS N :NH3+ -149:sc= 0.0645 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 167:sc= -0.0334 (180deg=-0.273) USER MOD Single : A 4 LYS NZ :NH3+ -165:sc=-0.00826 (180deg=-0.311) USER MOD Single : A 10 LYS NZ :NH3+ -171:sc=-0.00992 (180deg=-0.15) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0115 USER MOD Single : A 12 MET CE :methyl 180:sc= -0.211 (180deg=-0.211) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -158:sc= -0.149 (180deg=-0.612) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -8.438 6.873 1.330 1.00 0.00 N ATOM 2 CA CYS A 1 -7.174 6.172 0.972 1.00 0.00 C ATOM 3 C CYS A 1 -6.059 6.584 1.940 1.00 0.00 C ATOM 4 O CYS A 1 -6.061 7.677 2.473 1.00 0.00 O ATOM 5 CB CYS A 1 -6.764 6.535 -0.455 1.00 0.00 C ATOM 6 SG CYS A 1 -6.438 8.282 -0.800 1.00 0.00 S ATOM 0 H1 CYS A 1 -9.250 6.272 1.083 1.00 0.00 H new ATOM 0 H2 CYS A 1 -8.450 7.068 2.352 1.00 0.00 H new ATOM 0 H3 CYS A 1 -8.498 7.769 0.806 1.00 0.00 H new ATOM 0 HA CYS A 1 -7.336 5.096 1.040 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.867 5.968 -0.704 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -7.551 6.198 -1.129 1.00 0.00 H new ATOM 13 N LYS A 2 -5.139 5.674 2.124 1.00 0.00 N ATOM 14 CA LYS A 2 -3.973 5.890 3.034 1.00 0.00 C ATOM 15 C LYS A 2 -2.727 6.336 2.250 1.00 0.00 C ATOM 16 O LYS A 2 -2.307 5.679 1.318 1.00 0.00 O ATOM 17 CB LYS A 2 -3.700 4.560 3.794 1.00 0.00 C ATOM 18 CG LYS A 2 -4.810 4.193 4.832 1.00 0.00 C ATOM 19 CD LYS A 2 -6.225 4.063 4.219 1.00 0.00 C ATOM 20 CE LYS A 2 -7.226 3.591 5.291 1.00 0.00 C ATOM 21 NZ LYS A 2 -7.301 4.581 6.402 1.00 0.00 N ATOM 0 H LYS A 2 -5.148 4.762 1.667 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.204 6.686 3.741 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -3.609 3.750 3.070 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.743 4.636 4.310 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.546 3.252 5.314 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.831 4.955 5.611 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -6.543 5.023 3.811 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.207 3.355 3.390 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -8.212 3.460 4.845 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -6.921 2.620 5.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.125 4.370 7.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.434 4.527 6.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.396 5.539 6.008 1.00 0.00 H new ATOM 35 N GLY A 3 -2.171 7.451 2.658 1.00 0.00 N ATOM 36 CA GLY A 3 -0.947 8.007 1.988 1.00 0.00 C ATOM 37 C GLY A 3 0.242 7.033 2.062 1.00 0.00 C ATOM 38 O GLY A 3 0.164 6.027 2.737 1.00 0.00 O ATOM 0 H GLY A 3 -2.517 8.009 3.438 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.172 8.226 0.944 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.673 8.951 2.459 1.00 0.00 H new ATOM 42 N LYS A 4 1.311 7.353 1.373 1.00 0.00 N ATOM 43 CA LYS A 4 2.520 6.476 1.374 1.00 0.00 C ATOM 44 C LYS A 4 3.065 6.164 2.784 1.00 0.00 C ATOM 45 O LYS A 4 3.115 7.019 3.646 1.00 0.00 O ATOM 46 CB LYS A 4 3.594 7.164 0.515 1.00 0.00 C ATOM 47 CG LYS A 4 3.957 8.567 1.052 1.00 0.00 C ATOM 48 CD LYS A 4 5.020 9.226 0.140 1.00 0.00 C ATOM 49 CE LYS A 4 6.342 8.426 0.128 1.00 0.00 C ATOM 50 NZ LYS A 4 6.891 8.315 1.509 1.00 0.00 N ATOM 0 H LYS A 4 1.396 8.195 0.804 1.00 0.00 H new ATOM 0 HA LYS A 4 2.238 5.507 0.962 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.490 6.543 0.489 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.237 7.250 -0.511 1.00 0.00 H new ATOM 0 HG2 LYS A 4 3.064 9.191 1.093 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.338 8.488 2.070 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.631 9.301 -0.876 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.213 10.242 0.483 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.170 7.431 -0.283 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.067 8.918 -0.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.884 8.008 1.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 6.836 9.241 1.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.337 7.619 2.048 1.00 0.00 H new ATOM 64 N GLY A 5 3.449 4.923 2.953 1.00 0.00 N ATOM 65 CA GLY A 5 4.004 4.419 4.247 1.00 0.00 C ATOM 66 C GLY A 5 2.932 4.258 5.337 1.00 0.00 C ATOM 67 O GLY A 5 3.249 3.862 6.442 1.00 0.00 O ATOM 0 H GLY A 5 3.398 4.215 2.221 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.490 3.458 4.078 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.772 5.107 4.599 1.00 0.00 H new ATOM 71 N ALA A 6 1.701 4.564 5.003 1.00 0.00 N ATOM 72 CA ALA A 6 0.583 4.442 5.996 1.00 0.00 C ATOM 73 C ALA A 6 -0.020 3.019 5.958 1.00 0.00 C ATOM 74 O ALA A 6 0.054 2.368 4.933 1.00 0.00 O ATOM 75 CB ALA A 6 -0.486 5.483 5.645 1.00 0.00 C ATOM 0 H ALA A 6 1.420 4.895 4.080 1.00 0.00 H new ATOM 0 HA ALA A 6 0.960 4.618 7.004 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.310 5.412 6.355 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.051 6.481 5.692 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.858 5.297 4.638 1.00 0.00 H new ATOM 81 N PRO A 7 -0.596 2.572 7.056 1.00 0.00 N ATOM 82 CA PRO A 7 -1.069 1.161 7.208 1.00 0.00 C ATOM 83 C PRO A 7 -2.197 0.774 6.225 1.00 0.00 C ATOM 84 O PRO A 7 -3.367 0.967 6.496 1.00 0.00 O ATOM 85 CB PRO A 7 -1.506 1.032 8.676 1.00 0.00 C ATOM 86 CG PRO A 7 -1.585 2.452 9.251 1.00 0.00 C ATOM 87 CD PRO A 7 -0.851 3.391 8.283 1.00 0.00 C ATOM 0 HA PRO A 7 -0.269 0.463 6.959 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.473 0.533 8.747 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.794 0.428 9.238 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.624 2.760 9.368 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.128 2.490 10.240 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.455 4.268 8.052 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.082 3.752 8.716 1.00 0.00 H new ATOM 95 N CYS A 8 -1.784 0.239 5.104 1.00 0.00 N ATOM 96 CA CYS A 8 -2.725 -0.208 4.027 1.00 0.00 C ATOM 97 C CYS A 8 -2.864 -1.734 3.943 1.00 0.00 C ATOM 98 O CYS A 8 -2.402 -2.472 4.791 1.00 0.00 O ATOM 99 CB CYS A 8 -2.210 0.319 2.711 1.00 0.00 C ATOM 100 SG CYS A 8 -0.474 -0.087 2.404 1.00 0.00 S ATOM 0 H CYS A 8 -0.800 0.088 4.882 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.715 0.183 4.262 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.819 -0.086 1.903 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.331 1.402 2.689 1.00 0.00 H new ATOM 105 N ARG A 9 -3.519 -2.124 2.879 1.00 0.00 N ATOM 106 CA ARG A 9 -3.796 -3.546 2.548 1.00 0.00 C ATOM 107 C ARG A 9 -3.676 -3.629 1.026 1.00 0.00 C ATOM 108 O ARG A 9 -4.554 -3.208 0.297 1.00 0.00 O ATOM 109 CB ARG A 9 -5.227 -3.919 2.979 1.00 0.00 C ATOM 110 CG ARG A 9 -5.429 -3.691 4.490 1.00 0.00 C ATOM 111 CD ARG A 9 -6.892 -4.016 4.860 1.00 0.00 C ATOM 112 NE ARG A 9 -7.806 -3.123 4.075 1.00 0.00 N ATOM 113 CZ ARG A 9 -7.934 -1.846 4.342 1.00 0.00 C ATOM 114 NH1 ARG A 9 -7.264 -1.295 5.318 1.00 0.00 N ATOM 115 NH2 ARG A 9 -8.750 -1.148 3.603 1.00 0.00 N ATOM 0 H ARG A 9 -3.892 -1.470 2.191 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.112 -4.226 3.056 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.946 -3.322 2.419 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.423 -4.964 2.736 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.748 -4.323 5.060 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.197 -2.658 4.749 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.111 -5.062 4.644 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.051 -3.871 5.929 1.00 0.00 H new ATOM 0 HE ARG A 9 -8.346 -3.523 3.308 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.631 -1.860 5.884 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.374 -0.300 5.514 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.264 -1.598 2.846 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.875 -0.152 3.782 1.00 0.00 H new ATOM 129 N LYS A 10 -2.565 -4.174 0.609 1.00 0.00 N ATOM 130 CA LYS A 10 -2.261 -4.352 -0.848 1.00 0.00 C ATOM 131 C LYS A 10 -3.350 -5.232 -1.479 1.00 0.00 C ATOM 132 O LYS A 10 -3.569 -5.213 -2.674 1.00 0.00 O ATOM 133 CB LYS A 10 -0.884 -4.991 -0.919 1.00 0.00 C ATOM 134 CG LYS A 10 -0.933 -6.391 -0.249 1.00 0.00 C ATOM 135 CD LYS A 10 0.478 -6.953 -0.083 1.00 0.00 C ATOM 136 CE LYS A 10 1.223 -7.032 -1.418 1.00 0.00 C ATOM 137 NZ LYS A 10 0.493 -7.905 -2.380 1.00 0.00 N ATOM 0 H LYS A 10 -1.833 -4.514 1.233 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.255 -3.412 -1.401 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.566 -5.083 -1.958 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.151 -4.360 -0.416 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.419 -6.318 0.724 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.533 -7.070 -0.855 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.039 -6.325 0.609 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.423 -7.947 0.361 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.333 -6.032 -1.838 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.228 -7.422 -1.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.085 -8.068 -3.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.276 -8.816 -1.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.393 -7.441 -2.666 1.00 0.00 H new ATOM 151 N THR A 11 -3.979 -5.970 -0.598 1.00 0.00 N ATOM 152 CA THR A 11 -5.089 -6.918 -0.913 1.00 0.00 C ATOM 153 C THR A 11 -6.080 -6.265 -1.884 1.00 0.00 C ATOM 154 O THR A 11 -6.646 -6.898 -2.755 1.00 0.00 O ATOM 155 CB THR A 11 -5.772 -7.257 0.414 1.00 0.00 C ATOM 156 OG1 THR A 11 -4.757 -7.872 1.197 1.00 0.00 O ATOM 157 CG2 THR A 11 -6.853 -8.342 0.255 1.00 0.00 C ATOM 0 H THR A 11 -3.747 -5.948 0.395 1.00 0.00 H new ATOM 0 HA THR A 11 -4.713 -7.822 -1.392 1.00 0.00 H new ATOM 0 HB THR A 11 -6.223 -6.355 0.827 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.123 -8.118 2.072 1.00 0.00 H new ATOM 0 HG21 THR A 11 -7.308 -8.547 1.224 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.618 -7.994 -0.439 1.00 0.00 H new ATOM 0 HG23 THR A 11 -6.399 -9.254 -0.133 1.00 0.00 H new ATOM 165 N MET A 12 -6.227 -4.989 -1.658 1.00 0.00 N ATOM 166 CA MET A 12 -7.138 -4.122 -2.460 1.00 0.00 C ATOM 167 C MET A 12 -6.475 -2.766 -2.736 1.00 0.00 C ATOM 168 O MET A 12 -7.105 -1.887 -3.291 1.00 0.00 O ATOM 169 CB MET A 12 -8.448 -3.937 -1.661 1.00 0.00 C ATOM 170 CG MET A 12 -8.144 -3.340 -0.259 1.00 0.00 C ATOM 171 SD MET A 12 -9.554 -3.006 0.825 1.00 0.00 S ATOM 172 CE MET A 12 -9.802 -1.265 0.393 1.00 0.00 C ATOM 0 H MET A 12 -5.731 -4.491 -0.918 1.00 0.00 H new ATOM 0 HA MET A 12 -7.353 -4.586 -3.422 1.00 0.00 H new ATOM 0 HB2 MET A 12 -9.124 -3.278 -2.206 1.00 0.00 H new ATOM 0 HB3 MET A 12 -8.955 -4.896 -1.553 1.00 0.00 H new ATOM 0 HG2 MET A 12 -7.474 -4.025 0.261 1.00 0.00 H new ATOM 0 HG3 MET A 12 -7.599 -2.407 -0.401 1.00 0.00 H new ATOM 0 HE1 MET A 12 -10.640 -0.865 0.963 1.00 0.00 H new ATOM 0 HE2 MET A 12 -8.900 -0.700 0.628 1.00 0.00 H new ATOM 0 HE3 MET A 12 -10.015 -1.181 -0.673 1.00 0.00 H new ATOM 182 N TYR A 13 -5.226 -2.645 -2.343 1.00 0.00 N ATOM 183 CA TYR A 13 -4.446 -1.381 -2.536 1.00 0.00 C ATOM 184 C TYR A 13 -5.270 -0.236 -1.939 1.00 0.00 C ATOM 185 O TYR A 13 -5.869 0.581 -2.612 1.00 0.00 O ATOM 186 CB TYR A 13 -4.185 -1.202 -4.051 1.00 0.00 C ATOM 187 CG TYR A 13 -3.344 -2.407 -4.506 1.00 0.00 C ATOM 188 CD1 TYR A 13 -2.014 -2.503 -4.140 1.00 0.00 C ATOM 189 CD2 TYR A 13 -3.900 -3.410 -5.276 1.00 0.00 C ATOM 190 CE1 TYR A 13 -1.253 -3.582 -4.534 1.00 0.00 C ATOM 191 CE2 TYR A 13 -3.137 -4.491 -5.670 1.00 0.00 C ATOM 192 CZ TYR A 13 -1.810 -4.583 -5.301 1.00 0.00 C ATOM 193 OH TYR A 13 -1.050 -5.665 -5.697 1.00 0.00 O ATOM 0 H TYR A 13 -4.703 -3.391 -1.885 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.478 -1.402 -2.035 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.124 -1.157 -4.602 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.657 -0.268 -4.244 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.567 -1.725 -3.539 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.937 -3.348 -5.571 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.215 -3.644 -4.241 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.582 -5.270 -6.271 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.602 -6.275 -6.230 1.00 0.00 H new ATOM 203 N ASP A 14 -5.235 -0.264 -0.635 1.00 0.00 N ATOM 204 CA ASP A 14 -5.942 0.713 0.241 1.00 0.00 C ATOM 205 C ASP A 14 -5.172 2.040 0.350 1.00 0.00 C ATOM 206 O ASP A 14 -5.432 2.843 1.224 1.00 0.00 O ATOM 207 CB ASP A 14 -6.112 -0.023 1.598 1.00 0.00 C ATOM 208 CG ASP A 14 -6.749 0.845 2.697 1.00 0.00 C ATOM 209 OD1 ASP A 14 -7.799 1.408 2.428 1.00 0.00 O ATOM 210 OD2 ASP A 14 -6.143 0.891 3.755 1.00 0.00 O ATOM 0 H ASP A 14 -4.713 -0.968 -0.113 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.911 1.012 -0.159 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.727 -0.910 1.446 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.136 -0.367 1.939 1.00 0.00 H new ATOM 215 N CYS A 15 -4.245 2.226 -0.554 1.00 0.00 N ATOM 216 CA CYS A 15 -3.414 3.472 -0.573 1.00 0.00 C ATOM 217 C CYS A 15 -3.788 4.436 -1.695 1.00 0.00 C ATOM 218 O CYS A 15 -4.271 4.028 -2.734 1.00 0.00 O ATOM 219 CB CYS A 15 -1.966 3.091 -0.746 1.00 0.00 C ATOM 220 SG CYS A 15 -1.305 1.948 0.482 1.00 0.00 S ATOM 0 H CYS A 15 -4.024 1.558 -1.292 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.595 3.983 0.372 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.842 2.646 -1.733 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.366 4.001 -0.729 1.00 0.00 H new ATOM 225 N CYS A 16 -3.541 5.698 -1.435 1.00 0.00 N ATOM 226 CA CYS A 16 -3.839 6.767 -2.429 1.00 0.00 C ATOM 227 C CYS A 16 -2.870 6.538 -3.599 1.00 0.00 C ATOM 228 O CYS A 16 -3.186 6.776 -4.748 1.00 0.00 O ATOM 229 CB CYS A 16 -3.590 8.120 -1.773 1.00 0.00 C ATOM 230 SG CYS A 16 -4.505 8.489 -0.257 1.00 0.00 S ATOM 0 H CYS A 16 -3.139 6.033 -0.560 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.871 6.745 -2.778 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.526 8.196 -1.551 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.820 8.896 -2.503 1.00 0.00 H new ATOM 235 N SER A 17 -1.706 6.071 -3.221 1.00 0.00 N ATOM 236 CA SER A 17 -0.608 5.767 -4.181 1.00 0.00 C ATOM 237 C SER A 17 -0.947 4.451 -4.904 1.00 0.00 C ATOM 238 O SER A 17 -0.511 4.221 -6.015 1.00 0.00 O ATOM 239 CB SER A 17 0.696 5.627 -3.387 1.00 0.00 C ATOM 240 OG SER A 17 1.697 5.411 -4.371 1.00 0.00 O ATOM 0 H SER A 17 -1.467 5.882 -2.248 1.00 0.00 H new ATOM 0 HA SER A 17 -0.494 6.560 -4.921 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.902 6.524 -2.803 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.645 4.795 -2.685 1.00 0.00 H new ATOM 0 HG SER A 17 2.039 4.496 -4.295 1.00 0.00 H new ATOM 246 N GLY A 18 -1.723 3.632 -4.233 1.00 0.00 N ATOM 247 CA GLY A 18 -2.144 2.313 -4.794 1.00 0.00 C ATOM 248 C GLY A 18 -0.993 1.297 -4.843 1.00 0.00 C ATOM 249 O GLY A 18 -1.176 0.191 -5.314 1.00 0.00 O ATOM 0 H GLY A 18 -2.088 3.829 -3.301 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.956 1.908 -4.190 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.538 2.459 -5.800 1.00 0.00 H new ATOM 253 N SER A 19 0.152 1.705 -4.354 1.00 0.00 N ATOM 254 CA SER A 19 1.360 0.824 -4.335 1.00 0.00 C ATOM 255 C SER A 19 1.662 0.390 -2.889 1.00 0.00 C ATOM 256 O SER A 19 2.665 0.760 -2.308 1.00 0.00 O ATOM 257 CB SER A 19 2.531 1.627 -4.953 1.00 0.00 C ATOM 258 OG SER A 19 2.660 2.785 -4.138 1.00 0.00 O ATOM 0 H SER A 19 0.303 2.633 -3.958 1.00 0.00 H new ATOM 0 HA SER A 19 1.201 -0.085 -4.915 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.451 1.043 -4.955 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.321 1.896 -5.988 1.00 0.00 H new ATOM 0 HG SER A 19 2.821 2.515 -3.210 1.00 0.00 H new ATOM 264 N CYS A 20 0.760 -0.395 -2.354 1.00 0.00 N ATOM 265 CA CYS A 20 0.927 -0.892 -0.955 1.00 0.00 C ATOM 266 C CYS A 20 1.792 -2.160 -0.900 1.00 0.00 C ATOM 267 O CYS A 20 1.543 -3.125 -1.596 1.00 0.00 O ATOM 268 CB CYS A 20 -0.463 -1.177 -0.364 1.00 0.00 C ATOM 269 SG CYS A 20 -0.509 -1.797 1.334 1.00 0.00 S ATOM 0 H CYS A 20 -0.086 -0.713 -2.827 1.00 0.00 H new ATOM 0 HA CYS A 20 1.438 -0.126 -0.372 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.047 -0.257 -0.407 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.964 -1.902 -1.005 1.00 0.00 H new ATOM 274 N GLY A 21 2.793 -2.092 -0.058 1.00 0.00 N ATOM 275 CA GLY A 21 3.751 -3.218 0.143 1.00 0.00 C ATOM 276 C GLY A 21 3.216 -4.350 1.035 1.00 0.00 C ATOM 277 O GLY A 21 2.159 -4.265 1.632 1.00 0.00 O ATOM 0 H GLY A 21 2.990 -1.273 0.517 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.017 -3.632 -0.830 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.668 -2.826 0.584 1.00 0.00 H new ATOM 281 N ARG A 22 4.021 -5.380 1.077 1.00 0.00 N ATOM 282 CA ARG A 22 3.738 -6.622 1.868 1.00 0.00 C ATOM 283 C ARG A 22 3.894 -6.363 3.367 1.00 0.00 C ATOM 284 O ARG A 22 3.418 -7.125 4.187 1.00 0.00 O ATOM 285 CB ARG A 22 4.714 -7.757 1.438 1.00 0.00 C ATOM 286 CG ARG A 22 6.217 -7.514 1.814 1.00 0.00 C ATOM 287 CD ARG A 22 6.808 -6.228 1.208 1.00 0.00 C ATOM 288 NE ARG A 22 6.628 -6.273 -0.277 1.00 0.00 N ATOM 289 CZ ARG A 22 6.638 -5.184 -1.004 1.00 0.00 C ATOM 290 NH1 ARG A 22 6.812 -4.012 -0.452 1.00 0.00 N ATOM 291 NH2 ARG A 22 6.468 -5.306 -2.292 1.00 0.00 N ATOM 0 H ARG A 22 4.906 -5.413 0.571 1.00 0.00 H new ATOM 0 HA ARG A 22 2.709 -6.924 1.670 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.387 -8.690 1.896 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.642 -7.889 0.358 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.308 -7.468 2.899 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.808 -8.367 1.480 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.311 -5.351 1.623 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.865 -6.143 1.458 1.00 0.00 H new ATOM 0 HE ARG A 22 6.494 -7.175 -0.734 1.00 0.00 H new ATOM 0 HH11 ARG A 22 6.942 -3.938 0.557 1.00 0.00 H new ATOM 0 HH12 ARG A 22 6.818 -3.172 -1.030 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.333 -6.230 -2.703 1.00 0.00 H new ATOM 0 HH22 ARG A 22 6.470 -4.478 -2.887 1.00 0.00 H new ATOM 305 N ARG A 23 4.564 -5.281 3.666 1.00 0.00 N ATOM 306 CA ARG A 23 4.802 -4.884 5.084 1.00 0.00 C ATOM 307 C ARG A 23 3.532 -4.217 5.642 1.00 0.00 C ATOM 308 O ARG A 23 3.502 -3.788 6.780 1.00 0.00 O ATOM 309 CB ARG A 23 6.001 -3.909 5.116 1.00 0.00 C ATOM 310 CG ARG A 23 5.712 -2.661 4.236 1.00 0.00 C ATOM 311 CD ARG A 23 6.915 -1.705 4.276 1.00 0.00 C ATOM 312 NE ARG A 23 8.107 -2.427 3.732 1.00 0.00 N ATOM 313 CZ ARG A 23 9.311 -1.918 3.800 1.00 0.00 C ATOM 314 NH1 ARG A 23 9.512 -0.749 4.350 1.00 0.00 N ATOM 315 NH2 ARG A 23 10.296 -2.613 3.304 1.00 0.00 N ATOM 0 H ARG A 23 4.963 -4.646 2.975 1.00 0.00 H new ATOM 0 HA ARG A 23 5.030 -5.753 5.702 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.198 -3.600 6.142 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.898 -4.414 4.757 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.513 -2.967 3.209 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.818 -2.151 4.595 1.00 0.00 H new ATOM 0 HD2 ARG A 23 6.710 -0.812 3.686 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.104 -1.375 5.298 1.00 0.00 H new ATOM 0 HE ARG A 23 7.978 -3.340 3.296 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.726 -0.223 4.732 1.00 0.00 H new ATOM 0 HH12 ARG A 23 10.455 -0.363 4.397 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.115 -3.523 2.880 1.00 0.00 H new ATOM 0 HH22 ARG A 23 11.247 -2.247 3.340 1.00 0.00 H new ATOM 329 N GLY A 24 2.521 -4.158 4.807 1.00 0.00 N ATOM 330 CA GLY A 24 1.224 -3.545 5.203 1.00 0.00 C ATOM 331 C GLY A 24 1.319 -2.021 5.213 1.00 0.00 C ATOM 332 O GLY A 24 0.514 -1.377 5.853 1.00 0.00 O ATOM 0 H GLY A 24 2.546 -4.517 3.852 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.443 -3.860 4.511 1.00 0.00 H new ATOM 0 HA3 GLY A 24 0.936 -3.901 6.192 1.00 0.00 H new ATOM 336 N LYS A 25 2.293 -1.494 4.508 1.00 0.00 N ATOM 337 CA LYS A 25 2.466 -0.002 4.456 1.00 0.00 C ATOM 338 C LYS A 25 2.362 0.426 3.003 1.00 0.00 C ATOM 339 O LYS A 25 2.558 -0.369 2.108 1.00 0.00 O ATOM 340 CB LYS A 25 3.847 0.419 4.992 1.00 0.00 C ATOM 341 CG LYS A 25 4.071 -0.109 6.429 1.00 0.00 C ATOM 342 CD LYS A 25 3.045 0.511 7.409 1.00 0.00 C ATOM 343 CE LYS A 25 3.236 -0.098 8.805 1.00 0.00 C ATOM 344 NZ LYS A 25 3.010 -1.571 8.751 1.00 0.00 N ATOM 0 H LYS A 25 2.974 -2.028 3.968 1.00 0.00 H new ATOM 0 HA LYS A 25 1.700 0.468 5.073 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.628 0.036 4.335 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.928 1.506 4.984 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.981 -1.195 6.440 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.083 0.130 6.756 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.175 1.592 7.452 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.031 0.325 7.056 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.242 0.111 9.168 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.541 0.360 9.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.771 -1.921 9.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.227 -1.778 8.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.874 -2.043 8.416 1.00 0.00 H new ATOM 358 N CYS A 26 2.058 1.680 2.818 1.00 0.00 N ATOM 359 CA CYS A 26 1.921 2.230 1.438 1.00 0.00 C ATOM 360 C CYS A 26 3.252 2.629 0.790 1.00 0.00 C ATOM 361 O CYS A 26 4.313 2.498 1.368 1.00 0.00 O ATOM 362 CB CYS A 26 0.983 3.425 1.519 1.00 0.00 C ATOM 363 SG CYS A 26 -0.714 3.098 2.030 1.00 0.00 S ATOM 0 H CYS A 26 1.897 2.353 3.568 1.00 0.00 H new ATOM 0 HA CYS A 26 1.523 1.446 0.794 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.413 4.147 2.213 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.956 3.902 0.539 1.00 0.00 H new