USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 195 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 12 CYS SG : rot -160:sc= -0.713 USER MOD Set 1.2: A 14 THR OG1 : rot 91:sc= 0.31 USER MOD Set 1.3: A 17 CYS SG : rot 60:sc= -0.294 USER MOD Set 1.4: A 30 HIS : no HD1:sc= -2 K(o=-4,f=-5.8!) USER MOD Set 1.5: A 34 HIS : no HE2:sc= -1.28 K(o=-4,f=-1.3) USER MOD Single : A 11 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0359) USER MOD Single : A 19 TYR OH : rot 141:sc= 0.0854 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot -107:sc= 0.26 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc=-0.00768 X(o=-0.0077,f=0) USER MOD Single : A 32 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0614) USER MOD ----------------------------------------------------------------- ATOM 104 N LEU A 10 -4.136 -7.364 -3.463 1.00 0.00 N ATOM 105 CA LEU A 10 -3.068 -6.634 -4.139 1.00 0.00 C ATOM 106 C LEU A 10 -1.807 -6.598 -3.282 1.00 0.00 C ATOM 107 O LEU A 10 -1.841 -6.182 -2.124 1.00 0.00 O ATOM 108 CB LEU A 10 -3.522 -5.209 -4.459 1.00 0.00 C ATOM 109 CG LEU A 10 -4.855 -5.079 -5.198 1.00 0.00 C ATOM 110 CD1 LEU A 10 -5.355 -3.643 -5.147 1.00 0.00 C ATOM 111 CD2 LEU A 10 -4.713 -5.545 -6.639 1.00 0.00 C ATOM 0 HA LEU A 10 -2.838 -7.153 -5.069 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.592 -4.653 -3.524 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.749 -4.729 -5.059 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.588 -5.715 -4.702 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.304 -3.569 -5.678 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.496 -3.343 -4.108 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.624 -2.986 -5.618 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.671 -5.446 -7.150 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.966 -4.935 -7.147 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.400 -6.589 -6.655 1.00 0.00 H new ATOM 123 N LYS A 11 -0.693 -7.034 -3.860 1.00 0.00 N ATOM 124 CA LYS A 11 0.582 -7.049 -3.152 1.00 0.00 C ATOM 125 C LYS A 11 1.414 -5.820 -3.505 1.00 0.00 C ATOM 126 O LYS A 11 1.752 -5.599 -4.668 1.00 0.00 O ATOM 127 CB LYS A 11 1.362 -8.321 -3.491 1.00 0.00 C ATOM 128 CG LYS A 11 0.671 -9.596 -3.041 1.00 0.00 C ATOM 129 CD LYS A 11 1.453 -10.831 -3.458 1.00 0.00 C ATOM 130 CE LYS A 11 1.088 -11.273 -4.867 1.00 0.00 C ATOM 131 NZ LYS A 11 -0.237 -11.951 -4.909 1.00 0.00 N ATOM 0 H LYS A 11 -0.647 -7.382 -4.818 1.00 0.00 H new ATOM 0 HA LYS A 11 0.376 -7.031 -2.082 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.520 -8.364 -4.569 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.347 -8.268 -3.027 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.556 -9.586 -1.957 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.331 -9.638 -3.467 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.521 -10.621 -3.407 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.254 -11.642 -2.758 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.074 -10.406 -5.527 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.854 -11.949 -5.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.368 -12.400 -5.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.279 -12.677 -4.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.990 -11.251 -4.753 1.00 0.00 H new ATOM 145 N CYS A 12 1.743 -5.024 -2.493 1.00 0.00 N ATOM 146 CA CYS A 12 2.537 -3.818 -2.695 1.00 0.00 C ATOM 147 C CYS A 12 3.699 -4.084 -3.648 1.00 0.00 C ATOM 148 O CYS A 12 4.374 -5.111 -3.572 1.00 0.00 O ATOM 149 CB CYS A 12 3.069 -3.302 -1.357 1.00 0.00 C ATOM 150 SG CYS A 12 4.233 -1.908 -1.506 1.00 0.00 S ATOM 0 H CYS A 12 1.472 -5.193 -1.524 1.00 0.00 H new ATOM 0 HA CYS A 12 1.892 -3.060 -3.139 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.227 -2.993 -0.738 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.564 -4.121 -0.835 1.00 0.00 H new ATOM 0 HG CYS A 12 4.943 -1.818 -0.421 1.00 0.00 H new ATOM 155 N PRO A 13 3.938 -3.138 -4.568 1.00 0.00 N ATOM 156 CA PRO A 13 5.018 -3.247 -5.553 1.00 0.00 C ATOM 157 C PRO A 13 6.398 -3.117 -4.917 1.00 0.00 C ATOM 158 O PRO A 13 7.365 -3.726 -5.376 1.00 0.00 O ATOM 159 CB PRO A 13 4.753 -2.075 -6.501 1.00 0.00 C ATOM 160 CG PRO A 13 4.004 -1.085 -5.679 1.00 0.00 C ATOM 161 CD PRO A 13 3.173 -1.889 -4.717 1.00 0.00 C ATOM 0 HA PRO A 13 5.023 -4.219 -6.046 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.684 -1.653 -6.878 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.172 -2.390 -7.368 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.687 -0.424 -5.146 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.374 -0.454 -6.306 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.052 -1.375 -3.763 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.173 -2.075 -5.108 1.00 0.00 H new ATOM 169 N THR A 14 6.483 -2.318 -3.858 1.00 0.00 N ATOM 170 CA THR A 14 7.745 -2.107 -3.159 1.00 0.00 C ATOM 171 C THR A 14 8.430 -3.433 -2.849 1.00 0.00 C ATOM 172 O THR A 14 7.981 -4.187 -1.985 1.00 0.00 O ATOM 173 CB THR A 14 7.537 -1.330 -1.846 1.00 0.00 C ATOM 174 OG1 THR A 14 6.826 -0.114 -2.104 1.00 0.00 O ATOM 175 CG2 THR A 14 8.871 -1.013 -1.188 1.00 0.00 C ATOM 0 H THR A 14 5.693 -1.806 -3.465 1.00 0.00 H new ATOM 0 HA THR A 14 8.380 -1.520 -3.823 1.00 0.00 H new ATOM 0 HB THR A 14 6.955 -1.954 -1.168 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.863 -0.272 -2.009 1.00 0.00 H new ATOM 0 HG21 THR A 14 8.699 -0.464 -0.262 1.00 0.00 H new ATOM 0 HG22 THR A 14 9.397 -1.942 -0.967 1.00 0.00 H new ATOM 0 HG23 THR A 14 9.474 -0.406 -1.863 1.00 0.00 H new ATOM 183 N ASP A 15 9.519 -3.711 -3.556 1.00 0.00 N ATOM 184 CA ASP A 15 10.267 -4.947 -3.354 1.00 0.00 C ATOM 185 C ASP A 15 10.399 -5.265 -1.868 1.00 0.00 C ATOM 186 O ASP A 15 9.949 -6.312 -1.405 1.00 0.00 O ATOM 187 CB ASP A 15 11.654 -4.838 -3.990 1.00 0.00 C ATOM 188 CG ASP A 15 11.593 -4.398 -5.440 1.00 0.00 C ATOM 189 OD1 ASP A 15 11.102 -5.183 -6.278 1.00 0.00 O ATOM 190 OD2 ASP A 15 12.036 -3.269 -5.736 1.00 0.00 O ATOM 0 H ASP A 15 9.904 -3.098 -4.274 1.00 0.00 H new ATOM 0 HA ASP A 15 9.718 -5.758 -3.833 1.00 0.00 H new ATOM 0 HB2 ASP A 15 12.256 -4.128 -3.423 1.00 0.00 H new ATOM 0 HB3 ASP A 15 12.156 -5.803 -3.927 1.00 0.00 H new ATOM 195 N GLY A 16 11.022 -4.355 -1.126 1.00 0.00 N ATOM 196 CA GLY A 16 11.203 -4.558 0.300 1.00 0.00 C ATOM 197 C GLY A 16 9.944 -4.267 1.092 1.00 0.00 C ATOM 198 O GLY A 16 9.976 -3.522 2.071 1.00 0.00 O ATOM 0 H GLY A 16 11.405 -3.481 -1.486 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.512 -5.587 0.481 1.00 0.00 H new ATOM 0 HA3 GLY A 16 12.009 -3.916 0.656 1.00 0.00 H new ATOM 202 N CYS A 17 8.831 -4.855 0.666 1.00 0.00 N ATOM 203 CA CYS A 17 7.554 -4.654 1.341 1.00 0.00 C ATOM 204 C CYS A 17 6.638 -5.858 1.140 1.00 0.00 C ATOM 205 O CYS A 17 6.528 -6.391 0.035 1.00 0.00 O ATOM 206 CB CYS A 17 6.872 -3.388 0.820 1.00 0.00 C ATOM 207 SG CYS A 17 5.528 -2.774 1.886 1.00 0.00 S ATOM 0 H CYS A 17 8.787 -5.474 -0.143 1.00 0.00 H new ATOM 0 HA CYS A 17 7.748 -4.541 2.408 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.621 -2.604 0.710 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.471 -3.587 -0.174 1.00 0.00 H new ATOM 0 HG CYS A 17 6.001 -2.497 3.065 1.00 0.00 H new ATOM 212 N ASP A 18 5.981 -6.281 2.215 1.00 0.00 N ATOM 213 CA ASP A 18 5.073 -7.420 2.157 1.00 0.00 C ATOM 214 C ASP A 18 3.657 -7.006 2.544 1.00 0.00 C ATOM 215 O ASP A 18 2.926 -7.771 3.174 1.00 0.00 O ATOM 216 CB ASP A 18 5.562 -8.536 3.082 1.00 0.00 C ATOM 217 CG ASP A 18 7.056 -8.767 2.971 1.00 0.00 C ATOM 218 OD1 ASP A 18 7.488 -9.398 1.984 1.00 0.00 O ATOM 219 OD2 ASP A 18 7.794 -8.315 3.872 1.00 0.00 O ATOM 0 H ASP A 18 6.061 -5.852 3.137 1.00 0.00 H new ATOM 0 HA ASP A 18 5.057 -7.789 1.132 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.312 -8.285 4.113 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.036 -9.460 2.842 1.00 0.00 H new ATOM 224 N TYR A 19 3.276 -5.792 2.163 1.00 0.00 N ATOM 225 CA TYR A 19 1.949 -5.275 2.473 1.00 0.00 C ATOM 226 C TYR A 19 0.947 -5.660 1.389 1.00 0.00 C ATOM 227 O TYR A 19 1.231 -5.546 0.196 1.00 0.00 O ATOM 228 CB TYR A 19 1.993 -3.753 2.624 1.00 0.00 C ATOM 229 CG TYR A 19 0.629 -3.119 2.769 1.00 0.00 C ATOM 230 CD1 TYR A 19 0.028 -2.994 4.016 1.00 0.00 C ATOM 231 CD2 TYR A 19 -0.061 -2.645 1.660 1.00 0.00 C ATOM 232 CE1 TYR A 19 -1.219 -2.415 4.153 1.00 0.00 C ATOM 233 CE2 TYR A 19 -1.307 -2.064 1.788 1.00 0.00 C ATOM 234 CZ TYR A 19 -1.882 -1.952 3.036 1.00 0.00 C ATOM 235 OH TYR A 19 -3.125 -1.375 3.168 1.00 0.00 O ATOM 0 H TYR A 19 3.868 -5.147 1.639 1.00 0.00 H new ATOM 0 HA TYR A 19 1.626 -5.718 3.415 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.596 -3.500 3.496 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.493 -3.325 1.755 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.545 -3.356 4.893 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.385 -2.733 0.680 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.672 -2.326 5.129 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.828 -1.699 0.915 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.196 -0.609 2.561 1.00 0.00 H new ATOM 245 N SER A 20 -0.227 -6.117 1.812 1.00 0.00 N ATOM 246 CA SER A 20 -1.271 -6.523 0.878 1.00 0.00 C ATOM 247 C SER A 20 -2.647 -6.100 1.385 1.00 0.00 C ATOM 248 O SER A 20 -2.885 -6.034 2.592 1.00 0.00 O ATOM 249 CB SER A 20 -1.236 -8.037 0.668 1.00 0.00 C ATOM 250 OG SER A 20 -1.310 -8.726 1.904 1.00 0.00 O ATOM 0 H SER A 20 -0.479 -6.215 2.795 1.00 0.00 H new ATOM 0 HA SER A 20 -1.085 -6.027 -0.075 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.067 -8.338 0.030 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.319 -8.314 0.148 1.00 0.00 H new ATOM 0 HG SER A 20 -1.288 -9.692 1.742 1.00 0.00 H new ATOM 256 N THR A 21 -3.551 -5.814 0.453 1.00 0.00 N ATOM 257 CA THR A 21 -4.903 -5.396 0.803 1.00 0.00 C ATOM 258 C THR A 21 -5.861 -5.597 -0.366 1.00 0.00 C ATOM 259 O THR A 21 -5.541 -5.304 -1.518 1.00 0.00 O ATOM 260 CB THR A 21 -4.941 -3.918 1.235 1.00 0.00 C ATOM 261 OG1 THR A 21 -6.213 -3.345 0.911 1.00 0.00 O ATOM 262 CG2 THR A 21 -3.834 -3.127 0.553 1.00 0.00 C ATOM 0 H THR A 21 -3.371 -5.864 -0.550 1.00 0.00 H new ATOM 0 HA THR A 21 -5.219 -6.019 1.640 1.00 0.00 H new ATOM 0 HB THR A 21 -4.787 -3.873 2.313 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.113 -2.737 0.149 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.880 -2.086 0.873 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.866 -3.547 0.825 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.962 -3.180 -0.528 1.00 0.00 H new ATOM 270 N PRO A 22 -7.064 -6.108 -0.065 1.00 0.00 N ATOM 271 CA PRO A 22 -8.093 -6.358 -1.079 1.00 0.00 C ATOM 272 C PRO A 22 -8.674 -5.067 -1.646 1.00 0.00 C ATOM 273 O PRO A 22 -9.524 -5.096 -2.536 1.00 0.00 O ATOM 274 CB PRO A 22 -9.165 -7.135 -0.311 1.00 0.00 C ATOM 275 CG PRO A 22 -8.985 -6.725 1.110 1.00 0.00 C ATOM 276 CD PRO A 22 -7.512 -6.480 1.287 1.00 0.00 C ATOM 0 HA PRO A 22 -7.695 -6.893 -1.941 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -10.165 -6.890 -0.670 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -9.037 -8.211 -0.432 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.560 -5.826 1.332 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.335 -7.503 1.788 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.321 -5.684 2.007 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -6.997 -7.369 1.650 1.00 0.00 H new ATOM 284 N ASP A 23 -8.210 -3.936 -1.125 1.00 0.00 N ATOM 285 CA ASP A 23 -8.682 -2.634 -1.581 1.00 0.00 C ATOM 286 C ASP A 23 -7.593 -1.903 -2.360 1.00 0.00 C ATOM 287 O ASP A 23 -6.508 -1.647 -1.839 1.00 0.00 O ATOM 288 CB ASP A 23 -9.133 -1.786 -0.391 1.00 0.00 C ATOM 289 CG ASP A 23 -10.222 -0.799 -0.763 1.00 0.00 C ATOM 290 OD1 ASP A 23 -11.035 -1.121 -1.653 1.00 0.00 O ATOM 291 OD2 ASP A 23 -10.260 0.297 -0.163 1.00 0.00 O ATOM 0 H ASP A 23 -7.508 -3.895 -0.387 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.532 -2.795 -2.245 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -9.495 -2.441 0.401 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.277 -1.244 0.010 1.00 0.00 H new ATOM 296 N LYS A 24 -7.890 -1.570 -3.611 1.00 0.00 N ATOM 297 CA LYS A 24 -6.938 -0.868 -4.463 1.00 0.00 C ATOM 298 C LYS A 24 -6.653 0.530 -3.924 1.00 0.00 C ATOM 299 O LYS A 24 -5.606 1.114 -4.207 1.00 0.00 O ATOM 300 CB LYS A 24 -7.473 -0.775 -5.894 1.00 0.00 C ATOM 301 CG LYS A 24 -8.613 0.216 -6.053 1.00 0.00 C ATOM 302 CD LYS A 24 -8.101 1.605 -6.396 1.00 0.00 C ATOM 303 CE LYS A 24 -7.768 1.727 -7.875 1.00 0.00 C ATOM 304 NZ LYS A 24 -8.980 1.997 -8.696 1.00 0.00 N ATOM 0 H LYS A 24 -8.784 -1.775 -4.058 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.007 -1.434 -4.466 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.659 -0.489 -6.560 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.813 -1.761 -6.211 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.288 -0.128 -6.837 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.191 0.258 -5.130 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.853 2.347 -6.129 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.213 1.823 -5.803 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.045 2.530 -8.019 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -7.295 0.807 -8.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.711 2.073 -9.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -9.659 1.218 -8.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -9.418 2.888 -8.386 1.00 0.00 H new ATOM 318 N TYR A 25 -7.589 1.061 -3.146 1.00 0.00 N ATOM 319 CA TYR A 25 -7.439 2.391 -2.568 1.00 0.00 C ATOM 320 C TYR A 25 -6.533 2.353 -1.342 1.00 0.00 C ATOM 321 O TYR A 25 -5.596 3.144 -1.221 1.00 0.00 O ATOM 322 CB TYR A 25 -8.806 2.963 -2.189 1.00 0.00 C ATOM 323 CG TYR A 25 -9.765 3.064 -3.353 1.00 0.00 C ATOM 324 CD1 TYR A 25 -9.519 3.935 -4.407 1.00 0.00 C ATOM 325 CD2 TYR A 25 -10.916 2.288 -3.400 1.00 0.00 C ATOM 326 CE1 TYR A 25 -10.393 4.032 -5.473 1.00 0.00 C ATOM 327 CE2 TYR A 25 -11.795 2.376 -4.463 1.00 0.00 C ATOM 328 CZ TYR A 25 -11.529 3.250 -5.496 1.00 0.00 C ATOM 329 OH TYR A 25 -12.401 3.342 -6.557 1.00 0.00 O ATOM 0 H TYR A 25 -8.460 0.591 -2.901 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.979 3.035 -3.317 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -9.251 2.336 -1.416 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.668 3.954 -1.756 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -8.629 4.547 -4.393 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -11.128 1.604 -2.592 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -10.188 4.716 -6.283 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -12.685 1.764 -4.484 1.00 0.00 H new ATOM 0 HH TYR A 25 -13.149 2.724 -6.420 1.00 0.00 H new ATOM 339 N LYS A 26 -6.817 1.427 -0.433 1.00 0.00 N ATOM 340 CA LYS A 26 -6.029 1.282 0.785 1.00 0.00 C ATOM 341 C LYS A 26 -4.560 1.032 0.456 1.00 0.00 C ATOM 342 O LYS A 26 -3.690 1.157 1.319 1.00 0.00 O ATOM 343 CB LYS A 26 -6.574 0.132 1.636 1.00 0.00 C ATOM 344 CG LYS A 26 -7.964 0.392 2.190 1.00 0.00 C ATOM 345 CD LYS A 26 -8.270 -0.511 3.374 1.00 0.00 C ATOM 346 CE LYS A 26 -8.599 -1.926 2.924 1.00 0.00 C ATOM 347 NZ LYS A 26 -8.834 -2.835 4.080 1.00 0.00 N ATOM 0 H LYS A 26 -7.588 0.765 -0.517 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.104 2.211 1.349 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.596 -0.776 1.034 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.890 -0.052 2.465 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.046 1.435 2.496 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.705 0.231 1.407 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.414 -0.532 4.048 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.109 -0.103 3.937 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.485 -1.909 2.290 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.781 -2.314 2.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.055 -3.790 3.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.980 -2.872 4.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.631 -2.479 4.645 1.00 0.00 H new ATOM 361 N LEU A 27 -4.291 0.681 -0.796 1.00 0.00 N ATOM 362 CA LEU A 27 -2.927 0.416 -1.240 1.00 0.00 C ATOM 363 C LEU A 27 -2.239 1.702 -1.685 1.00 0.00 C ATOM 364 O LEU A 27 -1.187 2.067 -1.162 1.00 0.00 O ATOM 365 CB LEU A 27 -2.931 -0.597 -2.387 1.00 0.00 C ATOM 366 CG LEU A 27 -1.563 -0.960 -2.966 1.00 0.00 C ATOM 367 CD1 LEU A 27 -0.760 -1.779 -1.967 1.00 0.00 C ATOM 368 CD2 LEU A 27 -1.722 -1.719 -4.275 1.00 0.00 C ATOM 0 H LEU A 27 -4.999 0.573 -1.522 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.372 0.002 -0.399 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -3.409 -1.512 -2.036 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.551 -0.202 -3.192 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.019 -0.037 -3.168 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.210 -2.028 -2.397 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.615 -1.200 -1.055 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.299 -2.697 -1.732 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.738 -1.969 -4.672 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -2.286 -2.635 -4.098 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.256 -1.097 -4.993 1.00 0.00 H new ATOM 380 N GLN A 28 -2.843 2.386 -2.652 1.00 0.00 N ATOM 381 CA GLN A 28 -2.288 3.633 -3.165 1.00 0.00 C ATOM 382 C GLN A 28 -1.818 4.530 -2.025 1.00 0.00 C ATOM 383 O GLN A 28 -0.779 5.182 -2.123 1.00 0.00 O ATOM 384 CB GLN A 28 -3.329 4.368 -4.012 1.00 0.00 C ATOM 385 CG GLN A 28 -4.196 5.327 -3.213 1.00 0.00 C ATOM 386 CD GLN A 28 -5.107 6.161 -4.093 1.00 0.00 C ATOM 387 OE1 GLN A 28 -4.955 7.379 -4.186 1.00 0.00 O ATOM 388 NE2 GLN A 28 -6.062 5.507 -4.744 1.00 0.00 N ATOM 0 H GLN A 28 -3.715 2.098 -3.095 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.428 3.389 -3.789 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.819 4.923 -4.799 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.969 3.635 -4.502 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -4.800 4.760 -2.505 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.556 5.988 -2.629 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -6.152 4.497 -4.638 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -6.706 6.015 -5.350 1.00 0.00 H new ATOM 397 N ALA A 29 -2.591 4.559 -0.944 1.00 0.00 N ATOM 398 CA ALA A 29 -2.253 5.375 0.216 1.00 0.00 C ATOM 399 C ALA A 29 -1.073 4.782 0.978 1.00 0.00 C ATOM 400 O ALA A 29 -0.276 5.510 1.572 1.00 0.00 O ATOM 401 CB ALA A 29 -3.459 5.515 1.132 1.00 0.00 C ATOM 0 H ALA A 29 -3.456 4.027 -0.848 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.963 6.364 -0.138 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.192 6.127 1.994 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.275 5.990 0.588 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.775 4.528 1.471 1.00 0.00 H new ATOM 407 N HIS A 30 -0.967 3.457 0.959 1.00 0.00 N ATOM 408 CA HIS A 30 0.117 2.767 1.649 1.00 0.00 C ATOM 409 C HIS A 30 1.448 3.001 0.941 1.00 0.00 C ATOM 410 O HIS A 30 2.499 3.077 1.581 1.00 0.00 O ATOM 411 CB HIS A 30 -0.174 1.268 1.730 1.00 0.00 C ATOM 412 CG HIS A 30 1.050 0.431 1.938 1.00 0.00 C ATOM 413 ND1 HIS A 30 1.568 0.152 3.185 1.00 0.00 N ATOM 414 CD2 HIS A 30 1.859 -0.192 1.049 1.00 0.00 C ATOM 415 CE1 HIS A 30 2.643 -0.604 3.054 1.00 0.00 C ATOM 416 NE2 HIS A 30 2.841 -0.828 1.768 1.00 0.00 N ATOM 0 H HIS A 30 -1.618 2.840 0.474 1.00 0.00 H new ATOM 0 HA HIS A 30 0.187 3.171 2.659 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.872 1.085 2.547 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.668 0.952 0.811 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.752 -0.189 -0.026 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.256 -0.976 3.862 1.00 0.00 H new ATOM 0 HE2 HIS A 30 3.600 -1.383 1.373 1.00 0.00 H new ATOM 424 N LEU A 31 1.398 3.115 -0.381 1.00 0.00 N ATOM 425 CA LEU A 31 2.600 3.340 -1.176 1.00 0.00 C ATOM 426 C LEU A 31 3.289 4.638 -0.767 1.00 0.00 C ATOM 427 O LEU A 31 4.466 4.848 -1.060 1.00 0.00 O ATOM 428 CB LEU A 31 2.250 3.383 -2.665 1.00 0.00 C ATOM 429 CG LEU A 31 1.420 2.212 -3.193 1.00 0.00 C ATOM 430 CD1 LEU A 31 1.042 2.439 -4.648 1.00 0.00 C ATOM 431 CD2 LEU A 31 2.183 0.904 -3.036 1.00 0.00 C ATOM 0 H LEU A 31 0.538 3.055 -0.926 1.00 0.00 H new ATOM 0 HA LEU A 31 3.286 2.513 -0.994 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.706 4.307 -2.863 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.178 3.431 -3.235 1.00 0.00 H new ATOM 0 HG LEU A 31 0.503 2.148 -2.607 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.452 1.596 -5.006 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.456 3.354 -4.733 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.947 2.530 -5.249 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.577 0.082 -3.417 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.116 0.958 -3.597 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.402 0.735 -1.982 1.00 0.00 H new ATOM 443 N LYS A 32 2.548 5.506 -0.086 1.00 0.00 N ATOM 444 CA LYS A 32 3.086 6.782 0.368 1.00 0.00 C ATOM 445 C LYS A 32 3.886 6.608 1.655 1.00 0.00 C ATOM 446 O LYS A 32 4.731 7.439 1.989 1.00 0.00 O ATOM 447 CB LYS A 32 1.954 7.787 0.590 1.00 0.00 C ATOM 448 CG LYS A 32 1.171 8.110 -0.671 1.00 0.00 C ATOM 449 CD LYS A 32 -0.108 8.866 -0.355 1.00 0.00 C ATOM 450 CE LYS A 32 -0.974 9.040 -1.594 1.00 0.00 C ATOM 451 NZ LYS A 32 -0.291 9.853 -2.638 1.00 0.00 N ATOM 0 H LYS A 32 1.572 5.348 0.164 1.00 0.00 H new ATOM 0 HA LYS A 32 3.754 7.162 -0.405 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.270 7.391 1.341 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.372 8.709 0.994 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.790 8.705 -1.342 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.928 7.186 -1.196 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.669 8.330 0.410 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.139 9.844 0.058 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.225 8.061 -2.002 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.913 9.520 -1.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.949 10.035 -3.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.016 10.758 -2.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.538 9.335 -2.994 1.00 0.00 H new ATOM 465 N VAL A 33 3.614 5.523 2.373 1.00 0.00 N ATOM 466 CA VAL A 33 4.310 5.240 3.623 1.00 0.00 C ATOM 467 C VAL A 33 5.805 5.053 3.389 1.00 0.00 C ATOM 468 O VAL A 33 6.613 5.217 4.304 1.00 0.00 O ATOM 469 CB VAL A 33 3.747 3.979 4.305 1.00 0.00 C ATOM 470 CG1 VAL A 33 2.232 4.059 4.410 1.00 0.00 C ATOM 471 CG2 VAL A 33 4.172 2.729 3.547 1.00 0.00 C ATOM 0 H VAL A 33 2.917 4.826 2.111 1.00 0.00 H new ATOM 0 HA VAL A 33 4.152 6.099 4.275 1.00 0.00 H new ATOM 0 HB VAL A 33 4.154 3.921 5.314 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.853 3.159 4.894 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.954 4.933 4.999 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.802 4.142 3.412 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.766 1.847 4.042 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.795 2.777 2.525 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.260 2.666 3.530 1.00 0.00 H new ATOM 481 N HIS A 34 6.168 4.710 2.157 1.00 0.00 N ATOM 482 CA HIS A 34 7.567 4.503 1.802 1.00 0.00 C ATOM 483 C HIS A 34 8.239 5.825 1.443 1.00 0.00 C ATOM 484 O HIS A 34 9.313 6.146 1.952 1.00 0.00 O ATOM 485 CB HIS A 34 7.678 3.527 0.630 1.00 0.00 C ATOM 486 CG HIS A 34 6.973 2.227 0.864 1.00 0.00 C ATOM 487 ND1 HIS A 34 7.197 1.438 1.973 1.00 0.00 N ATOM 488 CD2 HIS A 34 6.041 1.579 0.126 1.00 0.00 C ATOM 489 CE1 HIS A 34 6.435 0.360 1.905 1.00 0.00 C ATOM 490 NE2 HIS A 34 5.724 0.422 0.794 1.00 0.00 N ATOM 0 H HIS A 34 5.513 4.570 1.388 1.00 0.00 H new ATOM 0 HA HIS A 34 8.077 4.080 2.668 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.268 3.997 -0.264 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.731 3.329 0.431 1.00 0.00 H new ATOM 0 HD1 HIS A 34 7.849 1.653 2.728 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.624 1.911 -0.814 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.400 -0.436 2.634 1.00 0.00 H new