USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 172 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 9 LYS NZ :NH3+ -147:sc= 1.23 (180deg=0.0347) USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 2 -4.478 -4.479 1.843 1.00 0.00 N ATOM 18 CA CYS A 2 -4.460 -3.087 1.410 1.00 0.00 C ATOM 19 C CYS A 2 -3.935 -2.177 2.508 1.00 0.00 C ATOM 20 O CYS A 2 -4.227 -2.382 3.693 1.00 0.00 O ATOM 21 CB CYS A 2 -5.870 -2.612 0.989 1.00 0.00 C ATOM 22 SG CYS A 2 -6.648 -3.548 -0.383 1.00 0.00 S ATOM 0 HA CYS A 2 -3.793 -3.031 0.549 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.526 -2.665 1.858 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -5.809 -1.563 0.700 1.00 0.00 H new ATOM 27 N VAL A 3 -3.137 -1.213 2.122 1.00 0.00 N ATOM 28 CA VAL A 3 -2.644 -0.192 3.024 1.00 0.00 C ATOM 29 C VAL A 3 -3.074 1.158 2.477 1.00 0.00 C ATOM 30 O VAL A 3 -3.254 1.304 1.253 1.00 0.00 O ATOM 31 CB VAL A 3 -1.094 -0.220 3.196 1.00 0.00 C ATOM 32 CG1 VAL A 3 -0.627 -1.547 3.773 1.00 0.00 C ATOM 33 CG2 VAL A 3 -0.385 0.075 1.883 1.00 0.00 C ATOM 0 H VAL A 3 -2.805 -1.110 1.163 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.063 -0.380 4.012 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.831 0.567 3.903 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.458 -1.535 3.881 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.087 -1.701 4.749 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.916 -2.357 3.103 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.694 0.048 2.038 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.664 -0.674 1.142 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.676 1.063 1.527 1.00 0.00 H new ATOM 43 N GLU A 4 -3.261 2.125 3.340 1.00 0.00 N ATOM 44 CA GLU A 4 -3.726 3.422 2.909 1.00 0.00 C ATOM 45 C GLU A 4 -2.878 4.531 3.498 1.00 0.00 C ATOM 46 O GLU A 4 -2.794 4.689 4.724 1.00 0.00 O ATOM 47 CB GLU A 4 -5.206 3.615 3.263 1.00 0.00 C ATOM 48 CG GLU A 4 -6.117 2.586 2.612 1.00 0.00 C ATOM 49 CD GLU A 4 -7.563 2.785 2.934 1.00 0.00 C ATOM 50 OE1 GLU A 4 -8.260 3.461 2.168 1.00 0.00 O ATOM 51 OE2 GLU A 4 -8.040 2.251 3.949 1.00 0.00 O ATOM 0 H GLU A 4 -3.099 2.040 4.344 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.628 3.470 1.824 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.324 3.562 4.345 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.519 4.613 2.957 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.984 2.626 1.531 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.815 1.589 2.933 1.00 0.00 H new ATOM 58 N CYS A 5 -2.245 5.276 2.632 1.00 0.00 N ATOM 59 CA CYS A 5 -1.414 6.389 3.025 1.00 0.00 C ATOM 60 C CYS A 5 -1.912 7.632 2.327 1.00 0.00 C ATOM 61 O CYS A 5 -1.780 7.741 1.115 1.00 0.00 O ATOM 62 CB CYS A 5 0.060 6.142 2.645 1.00 0.00 C ATOM 63 SG CYS A 5 1.211 7.479 3.167 1.00 0.00 S ATOM 0 H CYS A 5 -2.290 5.128 1.624 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.470 6.508 4.107 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.386 5.203 3.092 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.129 6.021 1.564 1.00 0.00 H new ATOM 92 N VAL A 8 -3.872 7.281 -0.863 1.00 0.00 N ATOM 93 CA VAL A 8 -3.210 6.299 -1.681 1.00 0.00 C ATOM 94 C VAL A 8 -3.474 4.924 -1.084 1.00 0.00 C ATOM 95 O VAL A 8 -3.004 4.613 0.014 1.00 0.00 O ATOM 96 CB VAL A 8 -1.677 6.559 -1.752 1.00 0.00 C ATOM 97 CG1 VAL A 8 -0.984 5.542 -2.643 1.00 0.00 C ATOM 98 CG2 VAL A 8 -1.391 7.971 -2.241 1.00 0.00 C ATOM 0 HA VAL A 8 -3.600 6.359 -2.697 1.00 0.00 H new ATOM 0 HB VAL A 8 -1.278 6.452 -0.743 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.085 5.752 -2.671 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -1.147 4.540 -2.246 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.392 5.604 -3.652 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.314 8.130 -2.283 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -1.816 8.105 -3.236 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.838 8.691 -1.555 1.00 0.00 H new ATOM 108 N LYS A 9 -4.260 4.145 -1.772 1.00 0.00 N ATOM 109 CA LYS A 9 -4.606 2.814 -1.341 1.00 0.00 C ATOM 110 C LYS A 9 -3.826 1.824 -2.186 1.00 0.00 C ATOM 111 O LYS A 9 -4.004 1.772 -3.414 1.00 0.00 O ATOM 112 CB LYS A 9 -6.106 2.573 -1.541 1.00 0.00 C ATOM 113 CG LYS A 9 -6.605 1.224 -1.027 1.00 0.00 C ATOM 114 CD LYS A 9 -7.992 0.893 -1.571 1.00 0.00 C ATOM 115 CE LYS A 9 -9.058 1.918 -1.192 1.00 0.00 C ATOM 116 NZ LYS A 9 -9.359 1.938 0.251 1.00 0.00 N ATOM 0 H LYS A 9 -4.685 4.417 -2.659 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.365 2.692 -0.285 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.659 3.366 -1.038 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.335 2.650 -2.604 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.904 0.442 -1.317 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.635 1.238 0.063 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.939 0.821 -2.657 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.294 -0.087 -1.201 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.726 2.909 -1.501 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.973 1.702 -1.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.363 2.171 0.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.159 1.003 0.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.768 2.654 0.719 1.00 0.00 H new ATOM 130 N VAL A 10 -2.967 1.071 -1.559 1.00 0.00 N ATOM 131 CA VAL A 10 -2.168 0.093 -2.258 1.00 0.00 C ATOM 132 C VAL A 10 -2.563 -1.292 -1.794 1.00 0.00 C ATOM 133 O VAL A 10 -2.488 -1.600 -0.595 1.00 0.00 O ATOM 134 CB VAL A 10 -0.648 0.303 -2.033 1.00 0.00 C ATOM 135 CG1 VAL A 10 0.154 -0.733 -2.801 1.00 0.00 C ATOM 136 CG2 VAL A 10 -0.231 1.701 -2.453 1.00 0.00 C ATOM 0 H VAL A 10 -2.798 1.114 -0.554 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.357 0.210 -3.325 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.445 0.184 -0.969 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.218 -0.569 -2.630 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.119 -1.731 -2.459 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.061 -0.643 -3.866 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.839 1.827 -2.287 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.453 1.845 -3.510 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -0.779 2.436 -1.864 1.00 0.00 H new ATOM 146 N CYS A 11 -3.012 -2.097 -2.710 1.00 0.00 N ATOM 147 CA CYS A 11 -3.429 -3.424 -2.398 1.00 0.00 C ATOM 148 C CYS A 11 -2.476 -4.473 -2.957 1.00 0.00 C ATOM 149 O CYS A 11 -2.355 -4.652 -4.171 1.00 0.00 O ATOM 150 CB CYS A 11 -4.864 -3.658 -2.855 1.00 0.00 C ATOM 151 SG CYS A 11 -6.079 -2.546 -2.058 1.00 0.00 S ATOM 0 H CYS A 11 -3.098 -1.848 -3.695 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.400 -3.533 -1.314 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.918 -3.526 -3.936 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.139 -4.692 -2.646 1.00 0.00 H new ATOM 156 N ARG A 12 -1.800 -5.151 -2.050 1.00 0.00 N ATOM 157 CA ARG A 12 -0.855 -6.214 -2.351 1.00 0.00 C ATOM 158 C ARG A 12 -1.123 -7.310 -1.358 1.00 0.00 C ATOM 159 O ARG A 12 -1.569 -7.010 -0.233 1.00 0.00 O ATOM 160 CB ARG A 12 0.614 -5.768 -2.173 1.00 0.00 C ATOM 161 CG ARG A 12 1.038 -4.584 -3.004 1.00 0.00 C ATOM 162 CD ARG A 12 0.901 -4.861 -4.474 1.00 0.00 C ATOM 163 NE ARG A 12 1.193 -3.675 -5.249 1.00 0.00 N ATOM 164 CZ ARG A 12 0.412 -3.173 -6.198 1.00 0.00 C ATOM 165 NH1 ARG A 12 -0.716 -3.795 -6.552 1.00 0.00 N ATOM 166 NH2 ARG A 12 0.741 -2.030 -6.766 1.00 0.00 N ATOM 0 H ARG A 12 -1.895 -4.973 -1.050 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.984 -6.521 -3.389 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.778 -5.530 -1.122 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.263 -6.610 -2.414 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.432 -3.717 -2.739 1.00 0.00 H new ATOM 0 HG3 ARG A 12 2.073 -4.331 -2.776 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.578 -5.665 -4.762 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.111 -5.203 -4.692 1.00 0.00 H new ATOM 0 HE ARG A 12 2.066 -3.187 -5.051 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.985 -4.665 -6.092 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.308 -3.400 -7.282 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.588 -1.541 -6.475 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.149 -1.634 -7.496 1.00 0.00 H new ATOM 180 N PRO A 13 -0.864 -8.580 -1.713 1.00 0.00 N ATOM 181 CA PRO A 13 -1.066 -9.706 -0.799 1.00 0.00 C ATOM 182 C PRO A 13 -0.300 -9.476 0.496 1.00 0.00 C ATOM 183 O PRO A 13 -0.846 -9.585 1.592 1.00 0.00 O ATOM 184 CB PRO A 13 -0.474 -10.886 -1.564 1.00 0.00 C ATOM 185 CG PRO A 13 -0.600 -10.506 -2.990 1.00 0.00 C ATOM 186 CD PRO A 13 -0.360 -9.032 -3.031 1.00 0.00 C ATOM 0 HA PRO A 13 -2.109 -9.855 -0.520 1.00 0.00 H new ATOM 0 HB2 PRO A 13 0.567 -11.055 -1.289 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.014 -11.808 -1.350 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.126 -11.039 -3.604 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -1.588 -10.754 -3.377 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.696 -8.798 -3.162 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.896 -8.558 -3.853 1.00 0.00 H new ATOM 194 N ASP A 14 0.941 -9.073 0.342 1.00 0.00 N ATOM 195 CA ASP A 14 1.798 -8.771 1.459 1.00 0.00 C ATOM 196 C ASP A 14 1.599 -7.318 1.871 1.00 0.00 C ATOM 197 O ASP A 14 1.872 -6.405 1.081 1.00 0.00 O ATOM 198 CB ASP A 14 3.270 -9.009 1.110 1.00 0.00 C ATOM 199 CG ASP A 14 3.605 -10.453 0.850 1.00 0.00 C ATOM 200 OD1 ASP A 14 3.855 -11.195 1.820 1.00 0.00 O ATOM 201 OD2 ASP A 14 3.646 -10.871 -0.335 1.00 0.00 O ATOM 0 H ASP A 14 1.384 -8.946 -0.568 1.00 0.00 H new ATOM 0 HA ASP A 14 1.533 -9.433 2.283 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.524 -8.422 0.228 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.892 -8.643 1.927 1.00 0.00 H new ATOM 206 N PRO A 15 1.115 -7.075 3.098 1.00 0.00 N ATOM 207 CA PRO A 15 0.854 -5.717 3.603 1.00 0.00 C ATOM 208 C PRO A 15 2.116 -4.853 3.636 1.00 0.00 C ATOM 209 O PRO A 15 2.085 -3.680 3.279 1.00 0.00 O ATOM 210 CB PRO A 15 0.329 -5.952 5.027 1.00 0.00 C ATOM 211 CG PRO A 15 0.761 -7.334 5.375 1.00 0.00 C ATOM 212 CD PRO A 15 0.764 -8.102 4.097 1.00 0.00 C ATOM 0 HA PRO A 15 0.156 -5.177 2.963 1.00 0.00 H new ATOM 0 HB2 PRO A 15 0.741 -5.223 5.725 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.756 -5.856 5.068 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.752 -7.330 5.829 1.00 0.00 H new ATOM 0 HG3 PRO A 15 0.081 -7.784 6.098 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.491 -8.914 4.115 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.208 -8.550 3.892 1.00 0.00 H new ATOM 220 N GLU A 16 3.225 -5.455 4.016 1.00 0.00 N ATOM 221 CA GLU A 16 4.487 -4.752 4.112 1.00 0.00 C ATOM 222 C GLU A 16 5.023 -4.401 2.718 1.00 0.00 C ATOM 223 O GLU A 16 5.642 -3.340 2.522 1.00 0.00 O ATOM 224 CB GLU A 16 5.471 -5.574 4.929 1.00 0.00 C ATOM 225 CG GLU A 16 4.976 -5.816 6.348 1.00 0.00 C ATOM 226 CD GLU A 16 5.865 -6.722 7.144 1.00 0.00 C ATOM 227 OE1 GLU A 16 6.829 -6.241 7.760 1.00 0.00 O ATOM 228 OE2 GLU A 16 5.600 -7.927 7.192 1.00 0.00 O ATOM 0 H GLU A 16 3.276 -6.443 4.266 1.00 0.00 H new ATOM 0 HA GLU A 16 4.339 -3.805 4.631 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.640 -6.532 4.436 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.431 -5.060 4.963 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.891 -4.859 6.863 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.975 -6.246 6.307 1.00 0.00 H new ATOM 235 N GLU A 17 4.732 -5.263 1.748 1.00 0.00 N ATOM 236 CA GLU A 17 5.080 -5.017 0.355 1.00 0.00 C ATOM 237 C GLU A 17 4.323 -3.797 -0.130 1.00 0.00 C ATOM 238 O GLU A 17 4.904 -2.884 -0.747 1.00 0.00 O ATOM 239 CB GLU A 17 4.713 -6.224 -0.507 1.00 0.00 C ATOM 240 CG GLU A 17 4.959 -6.024 -1.987 1.00 0.00 C ATOM 241 CD GLU A 17 4.533 -7.199 -2.811 1.00 0.00 C ATOM 242 OE1 GLU A 17 5.318 -8.157 -2.949 1.00 0.00 O ATOM 243 OE2 GLU A 17 3.429 -7.172 -3.382 1.00 0.00 O ATOM 0 H GLU A 17 4.250 -6.148 1.906 1.00 0.00 H new ATOM 0 HA GLU A 17 6.154 -4.848 0.276 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.286 -7.087 -0.168 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.660 -6.460 -0.353 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.422 -5.137 -2.323 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.020 -5.836 -2.152 1.00 0.00 H new ATOM 250 N ALA A 18 3.034 -3.780 0.189 1.00 0.00 N ATOM 251 CA ALA A 18 2.157 -2.682 -0.151 1.00 0.00 C ATOM 252 C ALA A 18 2.642 -1.411 0.506 1.00 0.00 C ATOM 253 O ALA A 18 2.760 -0.384 -0.142 1.00 0.00 O ATOM 254 CB ALA A 18 0.729 -2.986 0.281 1.00 0.00 C ATOM 0 H ALA A 18 2.572 -4.536 0.694 1.00 0.00 H new ATOM 0 HA ALA A 18 2.169 -2.548 -1.233 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.083 -2.149 0.017 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.380 -3.887 -0.224 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.700 -3.141 1.360 1.00 0.00 H new ATOM 260 N ARG A 19 2.950 -1.512 1.797 1.00 0.00 N ATOM 261 CA ARG A 19 3.437 -0.396 2.598 1.00 0.00 C ATOM 262 C ARG A 19 4.674 0.232 1.970 1.00 0.00 C ATOM 263 O ARG A 19 4.775 1.446 1.889 1.00 0.00 O ATOM 264 CB ARG A 19 3.764 -0.862 4.022 1.00 0.00 C ATOM 265 CG ARG A 19 4.196 0.255 4.966 1.00 0.00 C ATOM 266 CD ARG A 19 4.602 -0.288 6.326 1.00 0.00 C ATOM 267 NE ARG A 19 5.801 -1.143 6.252 1.00 0.00 N ATOM 268 CZ ARG A 19 6.257 -1.932 7.238 1.00 0.00 C ATOM 269 NH1 ARG A 19 5.614 -2.000 8.394 1.00 0.00 N ATOM 270 NH2 ARG A 19 7.373 -2.635 7.058 1.00 0.00 N ATOM 0 H ARG A 19 2.867 -2.383 2.321 1.00 0.00 H new ATOM 0 HA ARG A 19 2.647 0.354 2.636 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.887 -1.356 4.440 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.557 -1.608 3.974 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.031 0.800 4.527 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.379 0.967 5.087 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.793 0.543 7.005 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.776 -0.860 6.748 1.00 0.00 H new ATOM 0 HE ARG A 19 6.328 -1.134 5.379 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.767 -1.451 8.539 1.00 0.00 H new ATOM 0 HH12 ARG A 19 5.966 -2.602 9.139 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.878 -2.573 6.174 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.723 -3.236 7.804 1.00 0.00 H new ATOM 284 N ARG A 20 5.587 -0.605 1.500 1.00 0.00 N ATOM 285 CA ARG A 20 6.834 -0.122 0.924 1.00 0.00 C ATOM 286 C ARG A 20 6.599 0.748 -0.312 1.00 0.00 C ATOM 287 O ARG A 20 7.084 1.880 -0.372 1.00 0.00 O ATOM 288 CB ARG A 20 7.809 -1.285 0.644 1.00 0.00 C ATOM 289 CG ARG A 20 9.175 -0.879 0.063 1.00 0.00 C ATOM 290 CD ARG A 20 9.811 0.285 0.832 1.00 0.00 C ATOM 291 NE ARG A 20 9.810 0.083 2.287 1.00 0.00 N ATOM 292 CZ ARG A 20 9.697 1.072 3.187 1.00 0.00 C ATOM 293 NH1 ARG A 20 9.720 2.343 2.790 1.00 0.00 N ATOM 294 NH2 ARG A 20 9.585 0.788 4.478 1.00 0.00 N ATOM 0 H ARG A 20 5.489 -1.620 1.506 1.00 0.00 H new ATOM 0 HA ARG A 20 7.306 0.523 1.665 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.976 -1.828 1.574 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.331 -1.978 -0.048 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.847 -1.737 0.086 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.053 -0.597 -0.983 1.00 0.00 H new ATOM 0 HD2 ARG A 20 10.837 0.421 0.491 1.00 0.00 H new ATOM 0 HD3 ARG A 20 9.273 1.204 0.598 1.00 0.00 H new ATOM 0 HE ARG A 20 9.901 -0.871 2.636 1.00 0.00 H new ATOM 0 HH11 ARG A 20 9.824 2.566 1.800 1.00 0.00 H new ATOM 0 HH12 ARG A 20 9.634 3.093 3.476 1.00 0.00 H new ATOM 0 HH21 ARG A 20 9.585 -0.184 4.788 1.00 0.00 H new ATOM 0 HH22 ARG A 20 9.499 1.541 5.160 1.00 0.00 H new ATOM 308 N GLU A 21 5.822 0.258 -1.262 1.00 0.00 N ATOM 309 CA GLU A 21 5.574 1.040 -2.461 1.00 0.00 C ATOM 310 C GLU A 21 4.619 2.209 -2.172 1.00 0.00 C ATOM 311 O GLU A 21 4.655 3.243 -2.854 1.00 0.00 O ATOM 312 CB GLU A 21 5.091 0.178 -3.632 1.00 0.00 C ATOM 313 CG GLU A 21 3.811 -0.586 -3.381 1.00 0.00 C ATOM 314 CD GLU A 21 3.322 -1.286 -4.618 1.00 0.00 C ATOM 315 OE1 GLU A 21 3.592 -2.484 -4.799 1.00 0.00 O ATOM 316 OE2 GLU A 21 2.663 -0.646 -5.457 1.00 0.00 O ATOM 0 H GLU A 21 5.363 -0.652 -1.231 1.00 0.00 H new ATOM 0 HA GLU A 21 6.529 1.464 -2.772 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.948 0.820 -4.501 1.00 0.00 H new ATOM 0 HB3 GLU A 21 5.876 -0.533 -3.887 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.975 -1.318 -2.591 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.043 0.100 -3.025 1.00 0.00 H new ATOM 323 N ALA A 22 3.785 2.044 -1.145 1.00 0.00 N ATOM 324 CA ALA A 22 2.893 3.098 -0.703 1.00 0.00 C ATOM 325 C ALA A 22 3.701 4.271 -0.204 1.00 0.00 C ATOM 326 O ALA A 22 3.579 5.358 -0.728 1.00 0.00 O ATOM 327 CB ALA A 22 1.948 2.614 0.386 1.00 0.00 C ATOM 0 H ALA A 22 3.714 1.182 -0.605 1.00 0.00 H new ATOM 0 HA ALA A 22 2.286 3.406 -1.554 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.295 3.432 0.691 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.344 1.791 0.004 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.527 2.272 1.244 1.00 0.00 H new ATOM 333 N GLU A 23 4.580 4.023 0.768 1.00 0.00 N ATOM 334 CA GLU A 23 5.434 5.070 1.357 1.00 0.00 C ATOM 335 C GLU A 23 6.302 5.736 0.298 1.00 0.00 C ATOM 336 O GLU A 23 6.616 6.928 0.387 1.00 0.00 O ATOM 337 CB GLU A 23 6.337 4.494 2.451 1.00 0.00 C ATOM 338 CG GLU A 23 5.603 3.968 3.671 1.00 0.00 C ATOM 339 CD GLU A 23 4.786 5.028 4.362 1.00 0.00 C ATOM 340 OE1 GLU A 23 5.356 6.063 4.779 1.00 0.00 O ATOM 341 OE2 GLU A 23 3.581 4.832 4.549 1.00 0.00 O ATOM 0 H GLU A 23 4.724 3.097 1.171 1.00 0.00 H new ATOM 0 HA GLU A 23 4.768 5.815 1.793 1.00 0.00 H new ATOM 0 HB2 GLU A 23 6.930 3.685 2.024 1.00 0.00 H new ATOM 0 HB3 GLU A 23 7.036 5.267 2.770 1.00 0.00 H new ATOM 0 HG2 GLU A 23 4.949 3.149 3.371 1.00 0.00 H new ATOM 0 HG3 GLU A 23 6.326 3.556 4.375 1.00 0.00 H new ATOM 348 N GLU A 24 6.667 4.967 -0.704 1.00 0.00 N ATOM 349 CA GLU A 24 7.497 5.434 -1.784 1.00 0.00 C ATOM 350 C GLU A 24 6.770 6.498 -2.630 1.00 0.00 C ATOM 351 O GLU A 24 7.363 7.503 -3.023 1.00 0.00 O ATOM 352 CB GLU A 24 7.901 4.253 -2.666 1.00 0.00 C ATOM 353 CG GLU A 24 8.959 4.582 -3.695 1.00 0.00 C ATOM 354 CD GLU A 24 10.243 5.027 -3.046 1.00 0.00 C ATOM 355 OE1 GLU A 24 10.576 6.232 -3.110 1.00 0.00 O ATOM 356 OE2 GLU A 24 10.930 4.185 -2.441 1.00 0.00 O ATOM 0 H GLU A 24 6.391 3.989 -0.789 1.00 0.00 H new ATOM 0 HA GLU A 24 8.387 5.896 -1.357 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.267 3.447 -2.030 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.016 3.877 -3.179 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.149 3.706 -4.316 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.593 5.368 -4.356 1.00 0.00 H new ATOM 363 N ARG A 25 5.496 6.286 -2.894 1.00 0.00 N ATOM 364 CA ARG A 25 4.745 7.203 -3.753 1.00 0.00 C ATOM 365 C ARG A 25 3.888 8.184 -2.946 1.00 0.00 C ATOM 366 O ARG A 25 3.418 9.197 -3.470 1.00 0.00 O ATOM 367 CB ARG A 25 3.889 6.422 -4.755 1.00 0.00 C ATOM 368 CG ARG A 25 4.702 5.507 -5.664 1.00 0.00 C ATOM 369 CD ARG A 25 3.831 4.768 -6.672 1.00 0.00 C ATOM 370 NE ARG A 25 2.800 3.932 -6.031 1.00 0.00 N ATOM 371 CZ ARG A 25 2.821 2.589 -5.974 1.00 0.00 C ATOM 372 NH1 ARG A 25 3.894 1.912 -6.362 1.00 0.00 N ATOM 373 NH2 ARG A 25 1.780 1.923 -5.501 1.00 0.00 N ATOM 0 H ARG A 25 4.957 5.498 -2.535 1.00 0.00 H new ATOM 0 HA ARG A 25 5.472 7.799 -4.305 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.159 5.824 -4.209 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.328 7.127 -5.369 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.448 6.097 -6.196 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.244 4.783 -5.056 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.349 5.492 -7.328 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.463 4.140 -7.300 1.00 0.00 H new ATOM 0 HE ARG A 25 2.010 4.409 -5.597 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.714 2.410 -6.708 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.899 0.893 -6.314 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.955 2.429 -5.177 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.802 0.904 -5.460 1.00 0.00 H new ATOM 387 N CYS A 26 3.683 7.874 -1.694 1.00 0.00 N ATOM 388 CA CYS A 26 2.913 8.710 -0.789 1.00 0.00 C ATOM 389 C CYS A 26 3.778 9.867 -0.285 1.00 0.00 C ATOM 390 O CYS A 26 3.551 11.025 -0.642 1.00 0.00 O ATOM 391 CB CYS A 26 2.360 7.866 0.378 1.00 0.00 C ATOM 392 SG CYS A 26 1.308 8.750 1.575 1.00 0.00 S ATOM 0 H CYS A 26 4.047 7.025 -1.261 1.00 0.00 H new ATOM 0 HA CYS A 26 2.062 9.133 -1.323 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.786 7.038 -0.038 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.202 7.431 0.916 1.00 0.00 H new