USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 246 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 20 CYS SG : rot 74:sc= 0.534 USER MOD Set 1.2: A 23 CYS SG : rot -54:sc= -0.285 USER MOD Set 2.1: A 8 CYS SG : rot 164:sc= -1.84! USER MOD Set 2.2: A 11 CYS SG : rot -58:sc= 1.08 USER MOD Set 2.3: A 28 CYS SG : rot -127:sc= 0.691 USER MOD Set 2.4: A 32 CYS SG : rot 117:sc= 0.312 USER MOD Single : A 7 LYS NZ :NH3+ 149:sc= 1.31 (180deg=1.18) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -146:sc= 0.223 (180deg=-0.728) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 88:sc= 0.894 USER MOD Single : A 29 SER OG : rot -9:sc= 0.62 USER MOD Single : A 31 LYS NZ :NH3+ -169:sc= -0.0136 (180deg=-0.15) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -163:sc= -0.0272 (180deg=-0.267) USER MOD ----------------------------------------------------------------- ATOM 107 N VAL A 6 -10.267 1.660 -0.362 1.00 0.00 N ATOM 108 CA VAL A 6 -9.042 1.706 -1.111 1.00 0.00 C ATOM 109 C VAL A 6 -8.538 0.295 -1.392 1.00 0.00 C ATOM 110 O VAL A 6 -8.772 -0.624 -0.607 1.00 0.00 O ATOM 111 CB VAL A 6 -7.983 2.519 -0.341 1.00 0.00 C ATOM 112 CG1 VAL A 6 -7.364 1.712 0.792 1.00 0.00 C ATOM 113 CG2 VAL A 6 -6.934 3.038 -1.289 1.00 0.00 C ATOM 0 HA VAL A 6 -9.230 2.197 -2.066 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.481 3.372 0.120 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.623 2.321 1.310 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.143 1.414 1.494 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.883 0.823 0.385 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.192 3.611 -0.733 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.447 2.200 -1.787 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.403 3.680 -2.035 1.00 0.00 H new ATOM 123 N LYS A 7 -7.867 0.126 -2.515 1.00 0.00 N ATOM 124 CA LYS A 7 -7.357 -1.175 -2.913 1.00 0.00 C ATOM 125 C LYS A 7 -5.843 -1.203 -2.772 1.00 0.00 C ATOM 126 O LYS A 7 -5.200 -0.157 -2.685 1.00 0.00 O ATOM 127 CB LYS A 7 -7.770 -1.485 -4.354 1.00 0.00 C ATOM 128 CG LYS A 7 -9.272 -1.440 -4.580 1.00 0.00 C ATOM 129 CD LYS A 7 -9.992 -2.486 -3.746 1.00 0.00 C ATOM 130 CE LYS A 7 -11.477 -2.497 -4.045 1.00 0.00 C ATOM 131 NZ LYS A 7 -12.189 -3.568 -3.302 1.00 0.00 N1+ ATOM 0 H LYS A 7 -7.661 0.878 -3.173 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.782 -1.939 -2.262 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.289 -0.771 -5.022 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.400 -2.474 -4.624 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -9.649 -0.449 -4.328 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -9.487 -1.604 -5.636 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.570 -3.470 -3.949 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.833 -2.283 -2.687 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -11.906 -1.529 -3.785 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -11.630 -2.636 -5.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -13.160 -3.260 -3.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -12.216 -4.432 -3.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -11.690 -3.763 -2.411 1.00 0.00 H new ATOM 145 N CYS A 8 -5.280 -2.403 -2.731 1.00 0.00 N ATOM 146 CA CYS A 8 -3.845 -2.565 -2.578 1.00 0.00 C ATOM 147 C CYS A 8 -3.113 -2.016 -3.792 1.00 0.00 C ATOM 148 O CYS A 8 -3.257 -2.537 -4.893 1.00 0.00 O ATOM 149 CB CYS A 8 -3.510 -4.039 -2.394 1.00 0.00 C ATOM 150 SG CYS A 8 -1.774 -4.387 -2.015 1.00 0.00 S ATOM 0 H CYS A 8 -5.798 -3.279 -2.802 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.523 -2.008 -1.698 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.129 -4.439 -1.591 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.782 -4.574 -3.304 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.667 -5.593 -1.541 1.00 0.00 H new ATOM 155 N GLY A 9 -2.313 -0.987 -3.580 1.00 0.00 N ATOM 156 CA GLY A 9 -1.603 -0.359 -4.674 1.00 0.00 C ATOM 157 C GLY A 9 -0.415 -1.174 -5.148 1.00 0.00 C ATOM 158 O GLY A 9 0.224 -0.824 -6.138 1.00 0.00 O ATOM 0 H GLY A 9 -2.141 -0.572 -2.665 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.289 -0.207 -5.507 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.260 0.627 -4.360 1.00 0.00 H new ATOM 162 N ILE A 10 -0.127 -2.269 -4.457 1.00 0.00 N ATOM 163 CA ILE A 10 1.060 -3.051 -4.749 1.00 0.00 C ATOM 164 C ILE A 10 0.722 -4.246 -5.634 1.00 0.00 C ATOM 165 O ILE A 10 1.453 -4.562 -6.572 1.00 0.00 O ATOM 166 CB ILE A 10 1.747 -3.523 -3.450 1.00 0.00 C ATOM 167 CG1 ILE A 10 1.984 -2.320 -2.528 1.00 0.00 C ATOM 168 CG2 ILE A 10 3.060 -4.234 -3.761 1.00 0.00 C ATOM 169 CD1 ILE A 10 2.894 -2.603 -1.355 1.00 0.00 C ATOM 0 H ILE A 10 -0.698 -2.632 -3.694 1.00 0.00 H new ATOM 0 HA ILE A 10 1.755 -2.408 -5.289 1.00 0.00 H new ATOM 0 HB ILE A 10 1.096 -4.235 -2.943 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.410 -1.506 -3.115 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.023 -1.972 -2.151 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.527 -4.558 -2.831 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.864 -5.102 -4.390 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.729 -3.551 -4.284 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.007 -1.699 -0.756 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.462 -3.393 -0.741 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.871 -2.921 -1.720 1.00 0.00 H new ATOM 181 N CYS A 11 -0.400 -4.900 -5.358 1.00 0.00 N ATOM 182 CA CYS A 11 -0.788 -6.062 -6.148 1.00 0.00 C ATOM 183 C CYS A 11 -2.108 -5.827 -6.872 1.00 0.00 C ATOM 184 O CYS A 11 -2.457 -6.553 -7.801 1.00 0.00 O ATOM 185 CB CYS A 11 -0.874 -7.314 -5.271 1.00 0.00 C ATOM 186 SG CYS A 11 -2.259 -7.341 -4.112 1.00 0.00 S ATOM 0 H CYS A 11 -1.046 -4.652 -4.608 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.016 -6.219 -6.901 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.944 -8.188 -5.918 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.054 -7.409 -4.707 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.187 -6.308 -3.326 1.00 0.00 H new ATOM 191 N ARG A 12 -2.830 -4.795 -6.429 1.00 0.00 N ATOM 192 CA ARG A 12 -4.102 -4.395 -7.033 1.00 0.00 C ATOM 193 C ARG A 12 -5.140 -5.508 -6.936 1.00 0.00 C ATOM 194 O ARG A 12 -5.994 -5.654 -7.811 1.00 0.00 O ATOM 195 CB ARG A 12 -3.900 -3.968 -8.493 1.00 0.00 C ATOM 196 CG ARG A 12 -2.991 -2.759 -8.653 1.00 0.00 C ATOM 197 CD ARG A 12 -3.588 -1.518 -8.008 1.00 0.00 C ATOM 198 NE ARG A 12 -2.688 -0.368 -8.085 1.00 0.00 N ATOM 199 CZ ARG A 12 -3.048 0.881 -7.786 1.00 0.00 C ATOM 200 NH1 ARG A 12 -4.292 1.144 -7.403 1.00 0.00 N1+ ATOM 201 NH2 ARG A 12 -2.164 1.865 -7.864 1.00 0.00 N ATOM 0 H ARG A 12 -2.548 -4.213 -5.640 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.479 -3.540 -6.472 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.481 -4.804 -9.053 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.871 -3.743 -8.935 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.021 -2.971 -8.204 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.818 -2.571 -9.713 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.530 -1.273 -8.498 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.818 -1.728 -6.963 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.727 -0.531 -8.385 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.975 0.390 -7.337 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.564 2.100 -7.175 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.206 1.668 -8.153 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.442 2.819 -7.635 1.00 0.00 H new ATOM 215 N GLY A 13 -5.064 -6.287 -5.862 1.00 0.00 N ATOM 216 CA GLY A 13 -6.005 -7.365 -5.663 1.00 0.00 C ATOM 217 C GLY A 13 -7.207 -6.935 -4.851 1.00 0.00 C ATOM 218 O GLY A 13 -8.249 -6.585 -5.409 1.00 0.00 O ATOM 0 H GLY A 13 -4.365 -6.188 -5.126 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.338 -7.737 -6.632 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.505 -8.192 -5.158 1.00 0.00 H new ATOM 222 N VAL A 14 -7.058 -6.938 -3.534 1.00 0.00 N ATOM 223 CA VAL A 14 -8.167 -6.629 -2.644 1.00 0.00 C ATOM 224 C VAL A 14 -7.967 -5.273 -1.981 1.00 0.00 C ATOM 225 O VAL A 14 -7.081 -4.505 -2.372 1.00 0.00 O ATOM 226 CB VAL A 14 -8.351 -7.718 -1.560 1.00 0.00 C ATOM 227 CG1 VAL A 14 -8.504 -9.087 -2.197 1.00 0.00 C ATOM 228 CG2 VAL A 14 -7.194 -7.714 -0.575 1.00 0.00 C ATOM 0 H VAL A 14 -6.181 -7.151 -3.059 1.00 0.00 H new ATOM 0 HA VAL A 14 -9.069 -6.599 -3.255 1.00 0.00 H new ATOM 0 HB VAL A 14 -9.263 -7.489 -1.008 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -8.632 -9.839 -1.418 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -9.377 -9.089 -2.850 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -7.613 -9.318 -2.781 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -7.352 -8.490 0.174 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -6.263 -7.907 -1.107 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -7.137 -6.742 -0.085 1.00 0.00 H new ATOM 238 N ASP A 15 -8.791 -4.985 -0.984 1.00 0.00 N ATOM 239 CA ASP A 15 -8.728 -3.721 -0.261 1.00 0.00 C ATOM 240 C ASP A 15 -7.385 -3.528 0.434 1.00 0.00 C ATOM 241 O ASP A 15 -6.818 -4.464 1.003 1.00 0.00 O ATOM 242 CB ASP A 15 -9.855 -3.640 0.769 1.00 0.00 C ATOM 243 CG ASP A 15 -11.160 -3.158 0.169 1.00 0.00 C ATOM 244 OD1 ASP A 15 -11.744 -3.880 -0.672 1.00 0.00 O1- ATOM 245 OD2 ASP A 15 -11.609 -2.055 0.537 1.00 0.00 O ATOM 0 H ASP A 15 -9.520 -5.618 -0.654 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.845 -2.924 -0.995 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -10.006 -4.623 1.215 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -9.559 -2.967 1.574 1.00 0.00 H new ATOM 250 N GLY A 16 -6.880 -2.305 0.373 1.00 0.00 N ATOM 251 CA GLY A 16 -5.665 -1.960 1.076 1.00 0.00 C ATOM 252 C GLY A 16 -5.953 -1.607 2.518 1.00 0.00 C ATOM 253 O GLY A 16 -5.872 -0.443 2.913 1.00 0.00 O ATOM 0 H GLY A 16 -7.296 -1.539 -0.157 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.967 -2.797 1.035 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -5.182 -1.117 0.581 1.00 0.00 H new ATOM 257 N LYS A 17 -6.314 -2.621 3.293 1.00 0.00 N ATOM 258 CA LYS A 17 -6.679 -2.440 4.694 1.00 0.00 C ATOM 259 C LYS A 17 -5.513 -1.894 5.517 1.00 0.00 C ATOM 260 O LYS A 17 -5.715 -1.214 6.524 1.00 0.00 O ATOM 261 CB LYS A 17 -7.168 -3.763 5.284 1.00 0.00 C ATOM 262 CG LYS A 17 -6.282 -4.943 4.929 1.00 0.00 C ATOM 263 CD LYS A 17 -6.576 -6.153 5.796 1.00 0.00 C ATOM 264 CE LYS A 17 -7.916 -6.776 5.454 1.00 0.00 C ATOM 265 NZ LYS A 17 -8.167 -8.017 6.230 1.00 0.00 N1+ ATOM 0 H LYS A 17 -6.362 -3.588 2.972 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.484 -1.706 4.735 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.222 -3.671 6.369 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.180 -3.958 4.930 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.428 -5.204 3.881 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.236 -4.659 5.045 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.787 -6.894 5.667 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.569 -5.859 6.846 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.711 -6.057 5.652 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.949 -7.002 4.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.093 -8.410 5.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.423 -8.713 6.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.161 -7.798 7.247 1.00 0.00 H new ATOM 279 N TYR A 18 -4.297 -2.184 5.082 1.00 0.00 N ATOM 280 CA TYR A 18 -3.106 -1.719 5.776 1.00 0.00 C ATOM 281 C TYR A 18 -2.485 -0.548 5.018 1.00 0.00 C ATOM 282 O TYR A 18 -2.656 -0.424 3.803 1.00 0.00 O ATOM 283 CB TYR A 18 -2.096 -2.863 5.931 1.00 0.00 C ATOM 284 CG TYR A 18 -2.437 -3.873 7.010 1.00 0.00 C ATOM 285 CD1 TYR A 18 -3.734 -4.331 7.179 1.00 0.00 C ATOM 286 CD2 TYR A 18 -1.449 -4.391 7.839 1.00 0.00 C ATOM 287 CE1 TYR A 18 -4.044 -5.269 8.140 1.00 0.00 C ATOM 288 CE2 TYR A 18 -1.750 -5.329 8.810 1.00 0.00 C ATOM 289 CZ TYR A 18 -3.050 -5.764 8.955 1.00 0.00 C ATOM 290 OH TYR A 18 -3.355 -6.705 9.912 1.00 0.00 O ATOM 0 H TYR A 18 -4.108 -2.741 4.249 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.387 -1.378 6.772 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.012 -3.385 4.978 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.117 -2.437 6.149 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.518 -3.945 6.545 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.429 -4.055 7.723 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -5.061 -5.614 8.253 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.972 -5.718 9.450 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.542 -6.950 10.401 1.00 0.00 H new ATOM 300 N LYS A 19 -1.764 0.308 5.730 1.00 0.00 N ATOM 301 CA LYS A 19 -1.208 1.511 5.128 1.00 0.00 C ATOM 302 C LYS A 19 0.217 1.739 5.619 1.00 0.00 C ATOM 303 O LYS A 19 0.535 1.466 6.778 1.00 0.00 O ATOM 304 CB LYS A 19 -2.104 2.713 5.469 1.00 0.00 C ATOM 305 CG LYS A 19 -1.880 3.962 4.618 1.00 0.00 C ATOM 306 CD LYS A 19 -0.686 4.782 5.074 1.00 0.00 C ATOM 307 CE LYS A 19 -0.847 6.256 4.722 1.00 0.00 C ATOM 308 NZ LYS A 19 -1.202 6.468 3.291 1.00 0.00 N1+ ATOM 0 H LYS A 19 -1.551 0.192 6.721 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.174 1.392 4.045 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.146 2.408 5.368 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.948 2.975 6.516 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.736 3.666 3.579 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.775 4.583 4.651 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.562 4.677 6.152 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.221 4.394 4.610 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.620 6.694 5.353 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.081 6.782 4.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.765 7.348 2.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.854 5.668 2.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.235 6.536 3.196 1.00 0.00 H new ATOM 322 N CYS A 20 1.066 2.238 4.729 1.00 0.00 N ATOM 323 CA CYS A 20 2.459 2.498 5.061 1.00 0.00 C ATOM 324 C CYS A 20 2.645 3.970 5.385 1.00 0.00 C ATOM 325 O CYS A 20 2.606 4.810 4.491 1.00 0.00 O ATOM 326 CB CYS A 20 3.381 2.103 3.905 1.00 0.00 C ATOM 327 SG CYS A 20 5.134 2.069 4.348 1.00 0.00 S ATOM 0 H CYS A 20 0.812 2.471 3.769 1.00 0.00 H new ATOM 0 HA CYS A 20 2.721 1.896 5.931 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.089 1.118 3.540 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.237 2.803 3.082 1.00 0.00 H new ATOM 0 HG CYS A 20 5.378 1.017 5.071 1.00 0.00 H new ATOM 332 N PRO A 21 2.847 4.299 6.663 1.00 0.00 N ATOM 333 CA PRO A 21 2.993 5.691 7.113 1.00 0.00 C ATOM 334 C PRO A 21 4.271 6.349 6.598 1.00 0.00 C ATOM 335 O PRO A 21 4.459 7.557 6.730 1.00 0.00 O ATOM 336 CB PRO A 21 3.034 5.567 8.638 1.00 0.00 C ATOM 337 CG PRO A 21 3.504 4.177 8.895 1.00 0.00 C ATOM 338 CD PRO A 21 2.939 3.343 7.780 1.00 0.00 C ATOM 0 HA PRO A 21 2.186 6.321 6.740 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.711 6.301 9.076 1.00 0.00 H new ATOM 0 HB3 PRO A 21 2.051 5.739 9.075 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.593 4.128 8.907 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.158 3.820 9.865 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.587 2.501 7.538 1.00 0.00 H new ATOM 0 HD3 PRO A 21 1.964 2.930 8.039 1.00 0.00 H new ATOM 346 N LYS A 22 5.149 5.549 6.013 1.00 0.00 N ATOM 347 CA LYS A 22 6.417 6.048 5.506 1.00 0.00 C ATOM 348 C LYS A 22 6.260 6.632 4.106 1.00 0.00 C ATOM 349 O LYS A 22 6.477 7.824 3.895 1.00 0.00 O ATOM 350 CB LYS A 22 7.446 4.924 5.483 1.00 0.00 C ATOM 351 CG LYS A 22 7.660 4.265 6.834 1.00 0.00 C ATOM 352 CD LYS A 22 8.365 5.189 7.816 1.00 0.00 C ATOM 353 CE LYS A 22 9.787 5.497 7.371 1.00 0.00 C ATOM 354 NZ LYS A 22 10.502 6.356 8.347 1.00 0.00 N1+ ATOM 0 H LYS A 22 5.006 4.548 5.878 1.00 0.00 H new ATOM 0 HA LYS A 22 6.758 6.842 6.171 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.128 4.167 4.766 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.397 5.321 5.128 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.697 3.965 7.247 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.249 3.357 6.705 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.803 6.118 7.910 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.384 4.726 8.803 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.335 4.564 7.239 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.764 5.993 6.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.467 6.541 8.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.994 7.257 8.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.548 5.873 9.267 1.00 0.00 H new ATOM 368 N CYS A 23 5.869 5.791 3.156 1.00 0.00 N ATOM 369 CA CYS A 23 5.750 6.223 1.768 1.00 0.00 C ATOM 370 C CYS A 23 4.325 6.666 1.468 1.00 0.00 C ATOM 371 O CYS A 23 4.091 7.516 0.610 1.00 0.00 O ATOM 372 CB CYS A 23 6.175 5.105 0.808 1.00 0.00 C ATOM 373 SG CYS A 23 5.256 3.559 1.001 1.00 0.00 S ATOM 0 H CYS A 23 5.630 4.813 3.319 1.00 0.00 H new ATOM 0 HA CYS A 23 6.418 7.072 1.619 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.055 5.458 -0.216 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.236 4.903 0.954 1.00 0.00 H new ATOM 0 HG CYS A 23 5.315 3.171 2.240 1.00 0.00 H new ATOM 378 N GLY A 24 3.379 6.081 2.186 1.00 0.00 N ATOM 379 CA GLY A 24 1.994 6.450 2.027 1.00 0.00 C ATOM 380 C GLY A 24 1.230 5.426 1.226 1.00 0.00 C ATOM 381 O GLY A 24 0.081 5.653 0.856 1.00 0.00 O ATOM 0 H GLY A 24 3.550 5.353 2.880 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.533 6.562 3.008 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.931 7.419 1.533 1.00 0.00 H new ATOM 385 N VAL A 25 1.855 4.281 0.992 1.00 0.00 N ATOM 386 CA VAL A 25 1.276 3.267 0.129 1.00 0.00 C ATOM 387 C VAL A 25 0.203 2.463 0.858 1.00 0.00 C ATOM 388 O VAL A 25 0.169 2.414 2.093 1.00 0.00 O ATOM 389 CB VAL A 25 2.359 2.310 -0.424 1.00 0.00 C ATOM 390 CG1 VAL A 25 2.763 1.263 0.604 1.00 0.00 C ATOM 391 CG2 VAL A 25 1.891 1.651 -1.709 1.00 0.00 C ATOM 0 H VAL A 25 2.762 4.033 1.388 1.00 0.00 H new ATOM 0 HA VAL A 25 0.813 3.790 -0.708 1.00 0.00 H new ATOM 0 HB VAL A 25 3.242 2.909 -0.646 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.525 0.610 0.178 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.162 1.758 1.489 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.891 0.670 0.882 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.668 0.983 -2.079 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.983 1.079 -1.515 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.685 2.417 -2.457 1.00 0.00 H new ATOM 401 N ARG A 26 -0.674 1.856 0.079 1.00 0.00 N ATOM 402 CA ARG A 26 -1.721 0.993 0.594 1.00 0.00 C ATOM 403 C ARG A 26 -1.477 -0.443 0.162 1.00 0.00 C ATOM 404 O ARG A 26 -1.310 -0.724 -1.025 1.00 0.00 O ATOM 405 CB ARG A 26 -3.090 1.450 0.085 1.00 0.00 C ATOM 406 CG ARG A 26 -3.639 2.664 0.805 1.00 0.00 C ATOM 407 CD ARG A 26 -4.041 2.320 2.227 1.00 0.00 C ATOM 408 NE ARG A 26 -4.646 3.454 2.921 1.00 0.00 N ATOM 409 CZ ARG A 26 -5.516 3.328 3.923 1.00 0.00 C ATOM 410 NH1 ARG A 26 -5.914 2.124 4.316 1.00 0.00 N1+ ATOM 411 NH2 ARG A 26 -5.991 4.410 4.528 1.00 0.00 N ATOM 0 H ARG A 26 -0.679 1.949 -0.937 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.707 1.051 1.682 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.015 1.674 -0.979 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.798 0.628 0.188 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.888 3.454 0.817 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.502 3.052 0.264 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.745 1.488 2.212 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.163 1.985 2.780 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.388 4.395 2.622 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.554 1.291 3.851 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.580 2.032 5.083 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.690 5.337 4.226 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.657 4.315 5.295 1.00 0.00 H new ATOM 425 N TYR A 27 -1.455 -1.347 1.120 1.00 0.00 N ATOM 426 CA TYR A 27 -1.303 -2.758 0.817 1.00 0.00 C ATOM 427 C TYR A 27 -2.400 -3.567 1.472 1.00 0.00 C ATOM 428 O TYR A 27 -2.910 -3.226 2.539 1.00 0.00 O ATOM 429 CB TYR A 27 0.068 -3.306 1.236 1.00 0.00 C ATOM 430 CG TYR A 27 0.766 -2.519 2.317 1.00 0.00 C ATOM 431 CD1 TYR A 27 0.163 -2.306 3.543 1.00 0.00 C ATOM 432 CD2 TYR A 27 2.030 -1.992 2.107 1.00 0.00 C ATOM 433 CE1 TYR A 27 0.802 -1.590 4.534 1.00 0.00 C ATOM 434 CE2 TYR A 27 2.673 -1.276 3.094 1.00 0.00 C ATOM 435 CZ TYR A 27 2.050 -1.082 4.305 1.00 0.00 C ATOM 436 OH TYR A 27 2.681 -0.383 5.301 1.00 0.00 O ATOM 0 H TYR A 27 -1.540 -1.132 2.113 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.378 -2.853 -0.266 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.057 -4.333 1.579 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.713 -3.339 0.358 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.823 -2.706 3.727 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.519 -2.144 1.156 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.318 -1.432 5.487 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.658 -0.870 2.918 1.00 0.00 H new ATOM 0 HH TYR A 27 3.176 -1.005 5.874 1.00 0.00 H new ATOM 446 N CYS A 28 -2.756 -4.641 0.794 1.00 0.00 N ATOM 447 CA CYS A 28 -3.813 -5.526 1.225 1.00 0.00 C ATOM 448 C CYS A 28 -3.449 -6.230 2.523 1.00 0.00 C ATOM 449 O CYS A 28 -4.318 -6.510 3.341 1.00 0.00 O ATOM 450 CB CYS A 28 -4.096 -6.559 0.131 1.00 0.00 C ATOM 451 SG CYS A 28 -2.666 -7.585 -0.302 1.00 0.00 S ATOM 0 H CYS A 28 -2.313 -4.924 -0.080 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.707 -4.929 1.406 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.909 -7.207 0.459 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.442 -6.041 -0.763 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.476 -7.545 -1.587 1.00 0.00 H new ATOM 456 N SER A 29 -2.159 -6.500 2.712 1.00 0.00 N ATOM 457 CA SER A 29 -1.698 -7.275 3.859 1.00 0.00 C ATOM 458 C SER A 29 -0.176 -7.201 3.990 1.00 0.00 C ATOM 459 O SER A 29 0.474 -6.427 3.280 1.00 0.00 O ATOM 460 CB SER A 29 -2.129 -8.747 3.727 1.00 0.00 C ATOM 461 OG SER A 29 -3.540 -8.895 3.741 1.00 0.00 O ATOM 0 H SER A 29 -1.415 -6.193 2.085 1.00 0.00 H new ATOM 0 HA SER A 29 -2.152 -6.847 4.753 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.731 -9.159 2.799 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.696 -9.325 4.544 1.00 0.00 H new ATOM 0 HG SER A 29 -3.956 -8.040 3.979 1.00 0.00 H new ATOM 467 N LEU A 30 0.387 -8.030 4.869 1.00 0.00 N ATOM 468 CA LEU A 30 1.826 -8.038 5.123 1.00 0.00 C ATOM 469 C LEU A 30 2.607 -8.495 3.893 1.00 0.00 C ATOM 470 O LEU A 30 3.759 -8.106 3.702 1.00 0.00 O ATOM 471 CB LEU A 30 2.147 -8.965 6.296 1.00 0.00 C ATOM 472 CG LEU A 30 3.547 -8.805 6.896 1.00 0.00 C ATOM 473 CD1 LEU A 30 3.702 -7.435 7.538 1.00 0.00 C ATOM 474 CD2 LEU A 30 3.819 -9.905 7.912 1.00 0.00 C ATOM 0 H LEU A 30 -0.137 -8.709 5.421 1.00 0.00 H new ATOM 0 HA LEU A 30 2.125 -7.018 5.364 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.412 -8.796 7.083 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.028 -9.997 5.965 1.00 0.00 H new ATOM 0 HG LEU A 30 4.277 -8.890 6.091 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.703 -7.341 7.958 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.551 -6.661 6.785 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.963 -7.319 8.331 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.818 -9.777 8.329 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.082 -9.851 8.713 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.752 -10.877 7.423 1.00 0.00 H new ATOM 486 N LYS A 31 1.965 -9.312 3.065 1.00 0.00 N ATOM 487 CA LYS A 31 2.606 -9.878 1.878 1.00 0.00 C ATOM 488 C LYS A 31 3.170 -8.788 0.986 1.00 0.00 C ATOM 489 O LYS A 31 4.296 -8.877 0.494 1.00 0.00 O ATOM 490 CB LYS A 31 1.610 -10.719 1.085 1.00 0.00 C ATOM 491 CG LYS A 31 1.031 -11.842 1.905 1.00 0.00 C ATOM 492 CD LYS A 31 -0.340 -11.501 2.444 1.00 0.00 C ATOM 493 CE LYS A 31 -0.869 -12.614 3.331 1.00 0.00 C ATOM 494 NZ LYS A 31 -1.061 -13.886 2.583 1.00 0.00 N1+ ATOM 0 H LYS A 31 0.995 -9.600 3.193 1.00 0.00 H new ATOM 0 HA LYS A 31 3.427 -10.510 2.216 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.803 -10.080 0.726 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.105 -11.132 0.206 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.967 -12.742 1.293 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.701 -12.068 2.735 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.291 -10.572 3.011 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -1.029 -11.333 1.616 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.175 -12.780 4.155 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.818 -12.306 3.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.593 -14.558 3.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.591 -13.698 1.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.134 -14.292 2.345 1.00 0.00 H new ATOM 508 N CYS A 32 2.368 -7.765 0.787 1.00 0.00 N ATOM 509 CA CYS A 32 2.770 -6.620 -0.013 1.00 0.00 C ATOM 510 C CYS A 32 3.489 -5.586 0.848 1.00 0.00 C ATOM 511 O CYS A 32 4.265 -4.778 0.342 1.00 0.00 O ATOM 512 CB CYS A 32 1.548 -6.012 -0.699 1.00 0.00 C ATOM 513 SG CYS A 32 0.756 -7.139 -1.866 1.00 0.00 S ATOM 0 H CYS A 32 1.425 -7.699 1.170 1.00 0.00 H new ATOM 0 HA CYS A 32 3.468 -6.952 -0.781 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.823 -5.716 0.059 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.848 -5.106 -1.225 1.00 0.00 H new ATOM 0 HG CYS A 32 -0.452 -7.401 -1.465 1.00 0.00 H new ATOM 518 N TYR A 33 3.227 -5.623 2.148 1.00 0.00 N ATOM 519 CA TYR A 33 3.903 -4.740 3.089 1.00 0.00 C ATOM 520 C TYR A 33 5.405 -5.008 3.061 1.00 0.00 C ATOM 521 O TYR A 33 6.198 -4.143 2.683 1.00 0.00 O ATOM 522 CB TYR A 33 3.358 -4.956 4.507 1.00 0.00 C ATOM 523 CG TYR A 33 3.752 -3.890 5.515 1.00 0.00 C ATOM 524 CD1 TYR A 33 4.728 -2.941 5.228 1.00 0.00 C ATOM 525 CD2 TYR A 33 3.129 -3.828 6.755 1.00 0.00 C ATOM 526 CE1 TYR A 33 5.071 -1.965 6.146 1.00 0.00 C ATOM 527 CE2 TYR A 33 3.467 -2.858 7.678 1.00 0.00 C ATOM 528 CZ TYR A 33 4.438 -1.932 7.369 1.00 0.00 C ATOM 529 OH TYR A 33 4.772 -0.963 8.288 1.00 0.00 O ATOM 0 H TYR A 33 2.550 -6.256 2.575 1.00 0.00 H new ATOM 0 HA TYR A 33 3.718 -3.706 2.798 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.270 -5.005 4.459 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.704 -5.924 4.870 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.227 -2.967 4.271 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.366 -4.552 7.002 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.829 -1.234 5.906 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.972 -2.826 8.637 1.00 0.00 H new ATOM 0 HH TYR A 33 4.232 -1.080 9.098 1.00 0.00 H new ATOM 539 N LYS A 34 5.789 -6.217 3.440 1.00 0.00 N ATOM 540 CA LYS A 34 7.191 -6.591 3.496 1.00 0.00 C ATOM 541 C LYS A 34 7.682 -7.059 2.132 1.00 0.00 C ATOM 542 O LYS A 34 8.235 -8.151 1.993 1.00 0.00 O ATOM 543 CB LYS A 34 7.412 -7.677 4.548 1.00 0.00 C ATOM 544 CG LYS A 34 7.136 -7.206 5.964 1.00 0.00 C ATOM 545 CD LYS A 34 7.521 -8.266 6.983 1.00 0.00 C ATOM 546 CE LYS A 34 7.536 -7.711 8.399 1.00 0.00 C ATOM 547 NZ LYS A 34 8.620 -6.713 8.593 1.00 0.00 N1+ ATOM 0 H LYS A 34 5.145 -6.958 3.714 1.00 0.00 H new ATOM 0 HA LYS A 34 7.768 -5.711 3.780 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.768 -8.527 4.323 1.00 0.00 H new ATOM 0 HB3 LYS A 34 8.441 -8.031 4.484 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.694 -6.290 6.160 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.078 -6.964 6.070 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.818 -9.097 6.926 1.00 0.00 H new ATOM 0 HD3 LYS A 34 8.506 -8.664 6.738 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.574 -7.248 8.618 1.00 0.00 H new ATOM 0 HE3 LYS A 34 7.665 -8.529 9.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 8.786 -6.574 9.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 9.493 -7.056 8.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.341 -5.809 8.161 1.00 0.00 H new ATOM 561 N ASP A 35 7.453 -6.235 1.128 1.00 0.00 N ATOM 562 CA ASP A 35 7.950 -6.486 -0.206 1.00 0.00 C ATOM 563 C ASP A 35 9.001 -5.441 -0.540 1.00 0.00 C ATOM 564 O ASP A 35 8.943 -4.317 -0.038 1.00 0.00 O ATOM 565 CB ASP A 35 6.799 -6.440 -1.214 1.00 0.00 C ATOM 566 CG ASP A 35 7.257 -6.656 -2.639 1.00 0.00 C ATOM 567 OD1 ASP A 35 7.613 -5.666 -3.302 1.00 0.00 O1- ATOM 568 OD2 ASP A 35 7.261 -7.821 -3.101 1.00 0.00 O ATOM 0 H ASP A 35 6.916 -5.372 1.217 1.00 0.00 H new ATOM 0 HA ASP A 35 8.399 -7.478 -0.255 1.00 0.00 H new ATOM 0 HB2 ASP A 35 6.064 -7.202 -0.954 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.297 -5.475 -1.141 1.00 0.00 H new ATOM 573 N ALA A 36 9.971 -5.818 -1.351 1.00 0.00 N ATOM 574 CA ALA A 36 11.043 -4.913 -1.735 1.00 0.00 C ATOM 575 C ALA A 36 11.239 -4.917 -3.244 1.00 0.00 C ATOM 576 O ALA A 36 12.259 -4.455 -3.753 1.00 0.00 O ATOM 577 CB ALA A 36 12.333 -5.300 -1.029 1.00 0.00 C ATOM 0 H ALA A 36 10.041 -6.750 -1.760 1.00 0.00 H new ATOM 0 HA ALA A 36 10.767 -3.903 -1.432 1.00 0.00 H new ATOM 0 HB1 ALA A 36 13.129 -4.616 -1.324 1.00 0.00 H new ATOM 0 HB2 ALA A 36 12.188 -5.244 0.050 1.00 0.00 H new ATOM 0 HB3 ALA A 36 12.608 -6.318 -1.306 1.00 0.00 H new ATOM 583 N ALA A 37 10.253 -5.439 -3.953 1.00 0.00 N ATOM 584 CA ALA A 37 10.299 -5.503 -5.403 1.00 0.00 C ATOM 585 C ALA A 37 9.391 -4.435 -5.994 1.00 0.00 C ATOM 586 O ALA A 37 9.751 -3.740 -6.946 1.00 0.00 O ATOM 587 CB ALA A 37 9.880 -6.885 -5.878 1.00 0.00 C ATOM 0 H ALA A 37 9.404 -5.828 -3.543 1.00 0.00 H new ATOM 0 HA ALA A 37 11.320 -5.319 -5.739 1.00 0.00 H new ATOM 0 HB1 ALA A 37 9.918 -6.923 -6.967 1.00 0.00 H new ATOM 0 HB2 ALA A 37 10.558 -7.632 -5.465 1.00 0.00 H new ATOM 0 HB3 ALA A 37 8.864 -7.092 -5.543 1.00 0.00 H new