USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=0 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 2 -5.036 -3.990 1.610 1.00 0.00 N ATOM 18 CA CYS A 2 -4.611 -2.694 1.154 1.00 0.00 C ATOM 19 C CYS A 2 -4.214 -1.831 2.337 1.00 0.00 C ATOM 20 O CYS A 2 -4.688 -2.050 3.454 1.00 0.00 O ATOM 21 CB CYS A 2 -5.746 -2.026 0.365 1.00 0.00 C ATOM 22 SG CYS A 2 -6.560 -3.137 -0.847 1.00 0.00 S ATOM 0 HA CYS A 2 -3.745 -2.809 0.501 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.495 -1.657 1.066 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -5.348 -1.159 -0.162 1.00 0.00 H new ATOM 27 N VAL A 3 -3.307 -0.913 2.114 1.00 0.00 N ATOM 28 CA VAL A 3 -2.917 0.048 3.127 1.00 0.00 C ATOM 29 C VAL A 3 -3.358 1.432 2.691 1.00 0.00 C ATOM 30 O VAL A 3 -3.328 1.750 1.484 1.00 0.00 O ATOM 31 CB VAL A 3 -1.382 0.041 3.429 1.00 0.00 C ATOM 32 CG1 VAL A 3 -0.953 -1.284 4.036 1.00 0.00 C ATOM 33 CG2 VAL A 3 -0.565 0.335 2.176 1.00 0.00 C ATOM 0 H VAL A 3 -2.816 -0.807 1.227 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.410 -0.239 4.056 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.191 0.834 4.152 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.118 -1.263 4.236 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.493 -1.449 4.968 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.176 -2.092 3.340 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.497 0.322 2.423 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.771 -0.423 1.421 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.835 1.317 1.787 1.00 0.00 H new ATOM 43 N GLU A 4 -3.771 2.235 3.638 1.00 0.00 N ATOM 44 CA GLU A 4 -4.261 3.561 3.352 1.00 0.00 C ATOM 45 C GLU A 4 -3.093 4.532 3.496 1.00 0.00 C ATOM 46 O GLU A 4 -2.559 4.709 4.601 1.00 0.00 O ATOM 47 CB GLU A 4 -5.342 3.961 4.367 1.00 0.00 C ATOM 48 CG GLU A 4 -6.361 2.878 4.733 1.00 0.00 C ATOM 49 CD GLU A 4 -7.192 2.376 3.583 1.00 0.00 C ATOM 50 OE1 GLU A 4 -6.819 1.364 2.964 1.00 0.00 O ATOM 51 OE2 GLU A 4 -8.270 2.947 3.329 1.00 0.00 O ATOM 0 H GLU A 4 -3.778 1.990 4.628 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.684 3.585 2.348 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -4.848 4.290 5.281 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.883 4.820 3.970 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.830 2.034 5.174 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.028 3.271 5.500 1.00 0.00 H new ATOM 58 N CYS A 5 -2.662 5.113 2.421 1.00 0.00 N ATOM 59 CA CYS A 5 -1.578 6.061 2.485 1.00 0.00 C ATOM 60 C CYS A 5 -1.941 7.316 1.721 1.00 0.00 C ATOM 61 O CYS A 5 -1.987 7.311 0.498 1.00 0.00 O ATOM 62 CB CYS A 5 -0.279 5.450 1.945 1.00 0.00 C ATOM 63 SG CYS A 5 1.207 6.505 2.165 1.00 0.00 S ATOM 0 H CYS A 5 -3.039 4.953 1.487 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.410 6.324 3.529 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.108 4.495 2.441 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.405 5.239 0.883 1.00 0.00 H new ATOM 92 N VAL A 8 -4.438 7.194 -0.993 1.00 0.00 N ATOM 93 CA VAL A 8 -4.056 6.149 -1.905 1.00 0.00 C ATOM 94 C VAL A 8 -4.134 4.825 -1.174 1.00 0.00 C ATOM 95 O VAL A 8 -3.498 4.640 -0.135 1.00 0.00 O ATOM 96 CB VAL A 8 -2.612 6.358 -2.452 1.00 0.00 C ATOM 97 CG1 VAL A 8 -2.225 5.256 -3.431 1.00 0.00 C ATOM 98 CG2 VAL A 8 -2.476 7.722 -3.110 1.00 0.00 C ATOM 0 HA VAL A 8 -4.735 6.164 -2.758 1.00 0.00 H new ATOM 0 HB VAL A 8 -1.929 6.311 -1.604 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -1.212 5.431 -3.794 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.268 4.290 -2.927 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -2.918 5.257 -4.273 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.460 7.846 -3.484 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -3.180 7.798 -3.939 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.691 8.502 -2.379 1.00 0.00 H new ATOM 108 N LYS A 9 -4.932 3.937 -1.671 1.00 0.00 N ATOM 109 CA LYS A 9 -5.069 2.639 -1.084 1.00 0.00 C ATOM 110 C LYS A 9 -4.259 1.648 -1.893 1.00 0.00 C ATOM 111 O LYS A 9 -4.621 1.287 -3.020 1.00 0.00 O ATOM 112 CB LYS A 9 -6.541 2.240 -0.996 1.00 0.00 C ATOM 113 CG LYS A 9 -7.355 3.192 -0.120 1.00 0.00 C ATOM 114 CD LYS A 9 -8.832 2.827 -0.062 1.00 0.00 C ATOM 115 CE LYS A 9 -9.497 2.936 -1.419 1.00 0.00 C ATOM 116 NZ LYS A 9 -10.950 2.687 -1.341 1.00 0.00 N ATOM 0 H LYS A 9 -5.510 4.089 -2.498 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.686 2.649 -0.064 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.969 2.219 -1.998 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.617 1.229 -0.596 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.945 3.188 0.890 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.252 4.207 -0.502 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.940 1.810 0.314 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.340 3.483 0.645 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.320 3.930 -1.831 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.042 2.221 -2.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.368 2.771 -2.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.119 1.730 -0.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.388 3.385 -0.707 1.00 0.00 H new ATOM 130 N VAL A 10 -3.143 1.262 -1.349 1.00 0.00 N ATOM 131 CA VAL A 10 -2.226 0.372 -2.026 1.00 0.00 C ATOM 132 C VAL A 10 -2.508 -1.058 -1.630 1.00 0.00 C ATOM 133 O VAL A 10 -2.321 -1.441 -0.474 1.00 0.00 O ATOM 134 CB VAL A 10 -0.747 0.736 -1.719 1.00 0.00 C ATOM 135 CG1 VAL A 10 0.218 -0.224 -2.404 1.00 0.00 C ATOM 136 CG2 VAL A 10 -0.458 2.162 -2.155 1.00 0.00 C ATOM 0 H VAL A 10 -2.835 1.552 -0.421 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.378 0.484 -3.100 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.599 0.650 -0.643 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.243 0.060 -2.168 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.033 -1.239 -2.052 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.069 -0.181 -3.483 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.581 2.406 -1.935 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.634 2.258 -3.226 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.113 2.847 -1.617 1.00 0.00 H new ATOM 146 N CYS A 11 -2.988 -1.814 -2.567 1.00 0.00 N ATOM 147 CA CYS A 11 -3.325 -3.192 -2.354 1.00 0.00 C ATOM 148 C CYS A 11 -2.179 -4.069 -2.795 1.00 0.00 C ATOM 149 O CYS A 11 -1.562 -3.816 -3.835 1.00 0.00 O ATOM 150 CB CYS A 11 -4.592 -3.523 -3.114 1.00 0.00 C ATOM 151 SG CYS A 11 -5.998 -2.452 -2.665 1.00 0.00 S ATOM 0 H CYS A 11 -3.161 -1.488 -3.518 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.502 -3.373 -1.294 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.401 -3.432 -4.183 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.860 -4.562 -2.925 1.00 0.00 H new ATOM 156 N ARG A 12 -1.865 -5.060 -2.001 1.00 0.00 N ATOM 157 CA ARG A 12 -0.756 -5.944 -2.262 1.00 0.00 C ATOM 158 C ARG A 12 -0.927 -7.155 -1.345 1.00 0.00 C ATOM 159 O ARG A 12 -1.305 -6.977 -0.190 1.00 0.00 O ATOM 160 CB ARG A 12 0.529 -5.201 -1.885 1.00 0.00 C ATOM 161 CG ARG A 12 1.838 -5.833 -2.304 1.00 0.00 C ATOM 162 CD ARG A 12 2.064 -5.756 -3.801 1.00 0.00 C ATOM 163 NE ARG A 12 3.436 -6.140 -4.139 1.00 0.00 N ATOM 164 CZ ARG A 12 4.219 -5.530 -5.050 1.00 0.00 C ATOM 165 NH1 ARG A 12 3.744 -4.519 -5.792 1.00 0.00 N ATOM 166 NH2 ARG A 12 5.485 -5.930 -5.200 1.00 0.00 N ATOM 0 H ARG A 12 -2.377 -5.279 -1.146 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.713 -6.255 -3.306 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.482 -4.202 -2.318 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.544 -5.078 -0.802 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.660 -5.335 -1.789 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.851 -6.877 -1.991 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.361 -6.412 -4.314 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.868 -4.743 -4.151 1.00 0.00 H new ATOM 0 HE ARG A 12 3.833 -6.938 -3.642 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.781 -4.205 -5.669 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.345 -4.064 -6.479 1.00 0.00 H new ATOM 0 HH21 ARG A 12 5.851 -6.691 -4.628 1.00 0.00 H new ATOM 0 HH22 ARG A 12 6.086 -5.475 -5.887 1.00 0.00 H new ATOM 180 N PRO A 13 -0.705 -8.392 -1.838 1.00 0.00 N ATOM 181 CA PRO A 13 -0.812 -9.617 -1.006 1.00 0.00 C ATOM 182 C PRO A 13 0.109 -9.571 0.231 1.00 0.00 C ATOM 183 O PRO A 13 -0.218 -10.108 1.287 1.00 0.00 O ATOM 184 CB PRO A 13 -0.378 -10.734 -1.957 1.00 0.00 C ATOM 185 CG PRO A 13 -0.649 -10.199 -3.319 1.00 0.00 C ATOM 186 CD PRO A 13 -0.391 -8.720 -3.244 1.00 0.00 C ATOM 0 HA PRO A 13 -1.817 -9.749 -0.605 1.00 0.00 H new ATOM 0 HB2 PRO A 13 0.677 -10.975 -1.829 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.939 -11.650 -1.773 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.002 -10.671 -4.059 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -1.677 -10.401 -3.620 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.643 -8.479 -3.492 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.023 -8.166 -3.937 1.00 0.00 H new ATOM 194 N ASP A 14 1.251 -8.938 0.080 1.00 0.00 N ATOM 195 CA ASP A 14 2.175 -8.731 1.187 1.00 0.00 C ATOM 196 C ASP A 14 1.988 -7.353 1.763 1.00 0.00 C ATOM 197 O ASP A 14 2.207 -6.366 1.062 1.00 0.00 O ATOM 198 CB ASP A 14 3.640 -8.869 0.753 1.00 0.00 C ATOM 199 CG ASP A 14 4.102 -10.286 0.590 1.00 0.00 C ATOM 200 OD1 ASP A 14 3.774 -10.920 -0.426 1.00 0.00 O ATOM 201 OD2 ASP A 14 4.851 -10.772 1.457 1.00 0.00 O ATOM 0 H ASP A 14 1.570 -8.551 -0.808 1.00 0.00 H new ATOM 0 HA ASP A 14 1.954 -9.499 1.929 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.779 -8.343 -0.191 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.273 -8.375 1.489 1.00 0.00 H new ATOM 206 N PRO A 15 1.594 -7.237 3.044 1.00 0.00 N ATOM 207 CA PRO A 15 1.434 -5.932 3.711 1.00 0.00 C ATOM 208 C PRO A 15 2.770 -5.191 3.801 1.00 0.00 C ATOM 209 O PRO A 15 2.821 -3.954 3.835 1.00 0.00 O ATOM 210 CB PRO A 15 0.926 -6.294 5.109 1.00 0.00 C ATOM 211 CG PRO A 15 1.314 -7.719 5.299 1.00 0.00 C ATOM 212 CD PRO A 15 1.229 -8.351 3.944 1.00 0.00 C ATOM 0 HA PRO A 15 0.758 -5.269 3.171 1.00 0.00 H new ATOM 0 HB2 PRO A 15 1.376 -5.657 5.870 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.154 -6.165 5.183 1.00 0.00 H new ATOM 0 HG2 PRO A 15 2.323 -7.799 5.705 1.00 0.00 H new ATOM 0 HG3 PRO A 15 0.647 -8.215 6.004 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.915 -9.193 3.846 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.228 -8.729 3.735 1.00 0.00 H new ATOM 220 N GLU A 16 3.843 -5.965 3.819 1.00 0.00 N ATOM 221 CA GLU A 16 5.190 -5.438 3.827 1.00 0.00 C ATOM 222 C GLU A 16 5.446 -4.672 2.528 1.00 0.00 C ATOM 223 O GLU A 16 5.827 -3.490 2.549 1.00 0.00 O ATOM 224 CB GLU A 16 6.185 -6.579 3.983 1.00 0.00 C ATOM 225 CG GLU A 16 6.044 -7.340 5.291 1.00 0.00 C ATOM 226 CD GLU A 16 6.995 -8.505 5.383 1.00 0.00 C ATOM 227 OE1 GLU A 16 8.217 -8.283 5.420 1.00 0.00 O ATOM 228 OE2 GLU A 16 6.536 -9.669 5.422 1.00 0.00 O ATOM 0 H GLU A 16 3.799 -6.984 3.828 1.00 0.00 H new ATOM 0 HA GLU A 16 5.313 -4.754 4.666 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.059 -7.275 3.153 1.00 0.00 H new ATOM 0 HB3 GLU A 16 7.197 -6.179 3.913 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.224 -6.661 6.124 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.020 -7.701 5.389 1.00 0.00 H new ATOM 235 N GLU A 17 5.176 -5.328 1.399 1.00 0.00 N ATOM 236 CA GLU A 17 5.331 -4.692 0.105 1.00 0.00 C ATOM 237 C GLU A 17 4.320 -3.572 -0.060 1.00 0.00 C ATOM 238 O GLU A 17 4.626 -2.564 -0.665 1.00 0.00 O ATOM 239 CB GLU A 17 5.158 -5.662 -1.048 1.00 0.00 C ATOM 240 CG GLU A 17 6.148 -6.793 -1.137 1.00 0.00 C ATOM 241 CD GLU A 17 6.002 -7.500 -2.457 1.00 0.00 C ATOM 242 OE1 GLU A 17 6.945 -7.467 -3.271 1.00 0.00 O ATOM 243 OE2 GLU A 17 4.904 -8.001 -2.767 1.00 0.00 O ATOM 0 H GLU A 17 4.851 -6.294 1.361 1.00 0.00 H new ATOM 0 HA GLU A 17 6.348 -4.302 0.078 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.158 -6.090 -0.985 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.204 -5.096 -1.978 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.162 -6.409 -1.031 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.986 -7.495 -0.319 1.00 0.00 H new ATOM 250 N ALA A 18 3.112 -3.771 0.482 1.00 0.00 N ATOM 251 CA ALA A 18 2.054 -2.760 0.429 1.00 0.00 C ATOM 252 C ALA A 18 2.555 -1.460 1.009 1.00 0.00 C ATOM 253 O ALA A 18 2.439 -0.405 0.388 1.00 0.00 O ATOM 254 CB ALA A 18 0.816 -3.222 1.192 1.00 0.00 C ATOM 0 H ALA A 18 2.844 -4.629 0.964 1.00 0.00 H new ATOM 0 HA ALA A 18 1.778 -2.611 -0.615 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.046 -2.452 1.136 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.439 -4.145 0.750 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.077 -3.400 2.235 1.00 0.00 H new ATOM 260 N ARG A 19 3.153 -1.559 2.184 1.00 0.00 N ATOM 261 CA ARG A 19 3.698 -0.418 2.866 1.00 0.00 C ATOM 262 C ARG A 19 4.842 0.196 2.067 1.00 0.00 C ATOM 263 O ARG A 19 4.865 1.403 1.853 1.00 0.00 O ATOM 264 CB ARG A 19 4.180 -0.806 4.252 1.00 0.00 C ATOM 265 CG ARG A 19 4.684 0.366 5.048 1.00 0.00 C ATOM 266 CD ARG A 19 5.119 -0.028 6.433 1.00 0.00 C ATOM 267 NE ARG A 19 5.629 1.130 7.166 1.00 0.00 N ATOM 268 CZ ARG A 19 5.878 1.169 8.464 1.00 0.00 C ATOM 269 NH1 ARG A 19 5.570 0.128 9.243 1.00 0.00 N ATOM 270 NH2 ARG A 19 6.407 2.260 8.986 1.00 0.00 N ATOM 0 H ARG A 19 3.270 -2.439 2.686 1.00 0.00 H new ATOM 0 HA ARG A 19 2.907 0.325 2.964 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.363 -1.282 4.794 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.976 -1.545 4.160 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.522 0.825 4.523 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.900 1.120 5.117 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.279 -0.464 6.973 1.00 0.00 H new ATOM 0 HD3 ARG A 19 5.891 -0.795 6.372 1.00 0.00 H new ATOM 0 HE ARG A 19 5.808 1.980 6.631 1.00 0.00 H new ATOM 0 HH11 ARG A 19 5.140 -0.703 8.837 1.00 0.00 H new ATOM 0 HH12 ARG A 19 5.765 0.165 10.244 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.619 3.060 8.389 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.604 2.303 9.986 1.00 0.00 H new ATOM 284 N ARG A 20 5.768 -0.644 1.610 1.00 0.00 N ATOM 285 CA ARG A 20 6.915 -0.172 0.837 1.00 0.00 C ATOM 286 C ARG A 20 6.496 0.569 -0.422 1.00 0.00 C ATOM 287 O ARG A 20 7.026 1.640 -0.718 1.00 0.00 O ATOM 288 CB ARG A 20 7.891 -1.306 0.522 1.00 0.00 C ATOM 289 CG ARG A 20 8.708 -1.796 1.722 1.00 0.00 C ATOM 290 CD ARG A 20 9.779 -0.777 2.162 1.00 0.00 C ATOM 291 NE ARG A 20 9.233 0.504 2.670 1.00 0.00 N ATOM 292 CZ ARG A 20 9.689 1.734 2.319 1.00 0.00 C ATOM 293 NH1 ARG A 20 10.721 1.861 1.487 1.00 0.00 N ATOM 294 NH2 ARG A 20 9.130 2.819 2.829 1.00 0.00 N ATOM 0 H ARG A 20 5.747 -1.653 1.761 1.00 0.00 H new ATOM 0 HA ARG A 20 7.441 0.546 1.466 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.331 -2.147 0.113 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.577 -0.972 -0.256 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.037 -1.996 2.557 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.191 -2.739 1.468 1.00 0.00 H new ATOM 0 HD2 ARG A 20 10.395 -1.229 2.939 1.00 0.00 H new ATOM 0 HD3 ARG A 20 10.434 -0.569 1.316 1.00 0.00 H new ATOM 0 HE ARG A 20 8.458 0.458 3.332 1.00 0.00 H new ATOM 0 HH11 ARG A 20 11.176 1.030 1.108 1.00 0.00 H new ATOM 0 HH12 ARG A 20 11.057 2.789 1.229 1.00 0.00 H new ATOM 0 HH21 ARG A 20 8.355 2.732 3.487 1.00 0.00 H new ATOM 0 HH22 ARG A 20 9.474 3.742 2.564 1.00 0.00 H new ATOM 308 N GLU A 21 5.533 0.021 -1.138 1.00 0.00 N ATOM 309 CA GLU A 21 5.003 0.672 -2.315 1.00 0.00 C ATOM 310 C GLU A 21 4.357 1.997 -1.947 1.00 0.00 C ATOM 311 O GLU A 21 4.666 3.029 -2.538 1.00 0.00 O ATOM 312 CB GLU A 21 3.996 -0.231 -3.027 1.00 0.00 C ATOM 313 CG GLU A 21 4.619 -1.407 -3.758 1.00 0.00 C ATOM 314 CD GLU A 21 5.475 -0.956 -4.910 1.00 0.00 C ATOM 315 OE1 GLU A 21 4.914 -0.590 -5.969 1.00 0.00 O ATOM 316 OE2 GLU A 21 6.726 -0.955 -4.800 1.00 0.00 O ATOM 0 H GLU A 21 5.102 -0.878 -0.922 1.00 0.00 H new ATOM 0 HA GLU A 21 5.831 0.867 -2.997 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.284 -0.610 -2.294 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.430 0.367 -3.741 1.00 0.00 H new ATOM 0 HG2 GLU A 21 5.223 -1.989 -3.062 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.832 -2.065 -4.125 1.00 0.00 H new ATOM 323 N ALA A 22 3.509 1.963 -0.933 1.00 0.00 N ATOM 324 CA ALA A 22 2.778 3.133 -0.480 1.00 0.00 C ATOM 325 C ALA A 22 3.702 4.267 -0.073 1.00 0.00 C ATOM 326 O ALA A 22 3.635 5.352 -0.644 1.00 0.00 O ATOM 327 CB ALA A 22 1.859 2.771 0.671 1.00 0.00 C ATOM 0 H ALA A 22 3.308 1.118 -0.398 1.00 0.00 H new ATOM 0 HA ALA A 22 2.182 3.484 -1.322 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.319 3.659 0.998 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.147 2.013 0.344 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.450 2.380 1.499 1.00 0.00 H new ATOM 333 N GLU A 23 4.596 3.995 0.863 1.00 0.00 N ATOM 334 CA GLU A 23 5.470 5.015 1.429 1.00 0.00 C ATOM 335 C GLU A 23 6.375 5.670 0.384 1.00 0.00 C ATOM 336 O GLU A 23 6.598 6.876 0.438 1.00 0.00 O ATOM 337 CB GLU A 23 6.288 4.458 2.585 1.00 0.00 C ATOM 338 CG GLU A 23 5.449 3.922 3.731 1.00 0.00 C ATOM 339 CD GLU A 23 6.282 3.374 4.866 1.00 0.00 C ATOM 340 OE1 GLU A 23 7.197 2.565 4.614 1.00 0.00 O ATOM 341 OE2 GLU A 23 5.992 3.683 6.042 1.00 0.00 O ATOM 0 H GLU A 23 4.738 3.063 1.253 1.00 0.00 H new ATOM 0 HA GLU A 23 4.818 5.800 1.813 1.00 0.00 H new ATOM 0 HB2 GLU A 23 6.928 3.659 2.212 1.00 0.00 H new ATOM 0 HB3 GLU A 23 6.944 5.242 2.964 1.00 0.00 H new ATOM 0 HG2 GLU A 23 4.809 4.719 4.109 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.793 3.136 3.357 1.00 0.00 H new ATOM 348 N GLU A 24 6.866 4.890 -0.576 1.00 0.00 N ATOM 349 CA GLU A 24 7.708 5.442 -1.639 1.00 0.00 C ATOM 350 C GLU A 24 6.909 6.370 -2.544 1.00 0.00 C ATOM 351 O GLU A 24 7.419 7.401 -3.001 1.00 0.00 O ATOM 352 CB GLU A 24 8.356 4.338 -2.467 1.00 0.00 C ATOM 353 CG GLU A 24 9.388 3.517 -1.718 1.00 0.00 C ATOM 354 CD GLU A 24 10.579 4.332 -1.279 1.00 0.00 C ATOM 355 OE1 GLU A 24 11.531 4.487 -2.069 1.00 0.00 O ATOM 356 OE2 GLU A 24 10.598 4.817 -0.134 1.00 0.00 O ATOM 0 H GLU A 24 6.699 3.886 -0.642 1.00 0.00 H new ATOM 0 HA GLU A 24 8.498 6.018 -1.157 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.576 3.671 -2.835 1.00 0.00 H new ATOM 0 HB3 GLU A 24 8.830 4.786 -3.340 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.920 3.065 -0.843 1.00 0.00 H new ATOM 0 HG3 GLU A 24 9.728 2.700 -2.355 1.00 0.00 H new ATOM 363 N ARG A 25 5.662 6.012 -2.798 1.00 0.00 N ATOM 364 CA ARG A 25 4.790 6.825 -3.638 1.00 0.00 C ATOM 365 C ARG A 25 4.374 8.077 -2.890 1.00 0.00 C ATOM 366 O ARG A 25 4.440 9.180 -3.426 1.00 0.00 O ATOM 367 CB ARG A 25 3.544 6.048 -4.068 1.00 0.00 C ATOM 368 CG ARG A 25 3.837 4.784 -4.843 1.00 0.00 C ATOM 369 CD ARG A 25 2.563 4.036 -5.175 1.00 0.00 C ATOM 370 NE ARG A 25 2.844 2.680 -5.651 1.00 0.00 N ATOM 371 CZ ARG A 25 1.922 1.739 -5.886 1.00 0.00 C ATOM 372 NH1 ARG A 25 0.628 2.057 -5.886 1.00 0.00 N ATOM 373 NH2 ARG A 25 2.297 0.483 -6.159 1.00 0.00 N ATOM 0 H ARG A 25 5.227 5.163 -2.436 1.00 0.00 H new ATOM 0 HA ARG A 25 5.348 7.098 -4.534 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.966 5.790 -3.180 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.917 6.698 -4.679 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.366 5.033 -5.763 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.497 4.142 -4.260 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.928 3.988 -4.291 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.007 4.582 -5.937 1.00 0.00 H new ATOM 0 HE ARG A 25 3.820 2.433 -5.817 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.339 3.019 -5.707 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.074 1.339 -6.065 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.288 0.241 -6.188 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.592 -0.232 -6.338 1.00 0.00 H new ATOM 387 N CYS A 26 3.952 7.888 -1.655 1.00 0.00 N ATOM 388 CA CYS A 26 3.524 8.967 -0.783 1.00 0.00 C ATOM 389 C CYS A 26 4.657 9.965 -0.530 1.00 0.00 C ATOM 390 O CYS A 26 4.636 11.087 -1.045 1.00 0.00 O ATOM 391 CB CYS A 26 2.972 8.404 0.534 1.00 0.00 C ATOM 392 SG CYS A 26 1.461 7.389 0.347 1.00 0.00 S ATOM 0 H CYS A 26 3.896 6.966 -1.221 1.00 0.00 H new ATOM 0 HA CYS A 26 2.723 9.510 -1.284 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.745 7.799 1.009 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.757 9.233 1.208 1.00 0.00 H new