USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=10 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 THR OG1 : rot -156:sc= 0.0934 USER MOD Set 1.2: A 39 SER OG : rot 180:sc= 0.089 USER MOD Set 2.1: A 16 SER OG : rot 180:sc= 0.705 USER MOD Set 2.2: A 35 LYS NZ :NH3+ -172:sc= 0.809 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00861) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0.464 K(o=0.46,f=-4.7!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0.589 K(o=0.59,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0.095 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 83 N CYS A 6 -12.764 -1.221 0.912 1.00 0.00 N ATOM 84 CA CYS A 6 -11.611 -1.781 0.218 1.00 0.00 C ATOM 85 C CYS A 6 -11.716 -3.318 0.048 1.00 0.00 C ATOM 86 O CYS A 6 -12.416 -3.982 0.824 1.00 0.00 O ATOM 87 CB CYS A 6 -10.362 -1.372 1.011 1.00 0.00 C ATOM 88 SG CYS A 6 -9.773 0.308 0.667 1.00 0.00 S ATOM 0 HA CYS A 6 -11.559 -1.389 -0.798 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -10.579 -1.457 2.076 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -9.560 -2.077 0.792 1.00 0.00 H new ATOM 93 N PRO A 7 -11.024 -3.905 -0.949 1.00 0.00 N ATOM 94 CA PRO A 7 -11.121 -5.328 -1.265 1.00 0.00 C ATOM 95 C PRO A 7 -10.413 -6.194 -0.214 1.00 0.00 C ATOM 96 O PRO A 7 -9.342 -5.848 0.289 1.00 0.00 O ATOM 97 CB PRO A 7 -10.491 -5.474 -2.657 1.00 0.00 C ATOM 98 CG PRO A 7 -9.482 -4.329 -2.727 1.00 0.00 C ATOM 99 CD PRO A 7 -10.098 -3.241 -1.851 1.00 0.00 C ATOM 0 HA PRO A 7 -12.154 -5.675 -1.259 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -10.005 -6.442 -2.776 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -11.240 -5.395 -3.445 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.504 -4.635 -2.355 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -9.340 -3.984 -3.751 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -9.327 -2.711 -1.292 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -10.616 -2.500 -2.461 1.00 0.00 H new ATOM 107 N LYS A 8 -10.980 -7.372 0.067 1.00 0.00 N ATOM 108 CA LYS A 8 -10.439 -8.409 0.965 1.00 0.00 C ATOM 109 C LYS A 8 -9.269 -9.228 0.390 1.00 0.00 C ATOM 110 O LYS A 8 -8.830 -10.202 1.005 1.00 0.00 O ATOM 111 CB LYS A 8 -11.607 -9.302 1.428 1.00 0.00 C ATOM 112 CG LYS A 8 -12.396 -9.966 0.284 1.00 0.00 C ATOM 113 CD LYS A 8 -13.409 -10.985 0.829 1.00 0.00 C ATOM 114 CE LYS A 8 -14.459 -11.407 -0.211 1.00 0.00 C ATOM 115 NZ LYS A 8 -13.864 -12.090 -1.394 1.00 0.00 N ATOM 0 H LYS A 8 -11.873 -7.646 -0.344 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.984 -7.900 1.815 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -11.215 -10.081 2.082 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -12.293 -8.701 2.024 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -12.918 -9.203 -0.293 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.706 -10.464 -0.397 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.875 -11.869 1.176 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.915 -10.558 1.695 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -15.182 -12.072 0.260 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -15.007 -10.526 -0.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -14.619 -12.351 -2.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -13.194 -11.449 -1.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -13.364 -12.948 -1.084 1.00 0.00 H new ATOM 129 N ILE A 9 -8.778 -8.855 -0.791 1.00 0.00 N ATOM 130 CA ILE A 9 -7.685 -9.509 -1.514 1.00 0.00 C ATOM 131 C ILE A 9 -6.362 -9.484 -0.741 1.00 0.00 C ATOM 132 O ILE A 9 -6.054 -8.555 0.010 1.00 0.00 O ATOM 133 CB ILE A 9 -7.556 -8.894 -2.925 1.00 0.00 C ATOM 134 CG1 ILE A 9 -6.608 -9.700 -3.829 1.00 0.00 C ATOM 135 CG2 ILE A 9 -7.139 -7.409 -2.891 1.00 0.00 C ATOM 136 CD1 ILE A 9 -6.711 -9.349 -5.320 1.00 0.00 C ATOM 0 H ILE A 9 -9.149 -8.050 -1.295 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.931 -10.566 -1.618 1.00 0.00 H new ATOM 0 HB ILE A 9 -8.555 -8.944 -3.358 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -5.582 -9.536 -3.499 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.818 -10.762 -3.702 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -7.064 -7.029 -3.910 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -7.886 -6.834 -2.343 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -6.173 -7.314 -2.396 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.010 -9.962 -5.887 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -7.726 -9.540 -5.670 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.470 -8.296 -5.463 1.00 0.00 H new ATOM 148 N LEU A 10 -5.564 -10.520 -0.987 1.00 0.00 N ATOM 149 CA LEU A 10 -4.253 -10.765 -0.380 1.00 0.00 C ATOM 150 C LEU A 10 -3.143 -10.396 -1.385 1.00 0.00 C ATOM 151 O LEU A 10 -2.525 -11.261 -2.013 1.00 0.00 O ATOM 152 CB LEU A 10 -4.205 -12.223 0.136 1.00 0.00 C ATOM 153 CG LEU A 10 -3.278 -12.454 1.347 1.00 0.00 C ATOM 154 CD1 LEU A 10 -3.270 -13.941 1.704 1.00 0.00 C ATOM 155 CD2 LEU A 10 -1.827 -12.021 1.128 1.00 0.00 C ATOM 0 H LEU A 10 -5.825 -11.251 -1.649 1.00 0.00 H new ATOM 0 HA LEU A 10 -4.082 -10.129 0.489 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -5.215 -12.531 0.406 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.882 -12.871 -0.679 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.684 -11.833 2.146 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.615 -14.106 2.560 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.282 -14.261 1.954 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.907 -14.518 0.853 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.248 -12.220 2.030 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.403 -12.579 0.294 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.795 -10.955 0.904 1.00 0.00 H new ATOM 167 N LYS A 11 -2.919 -9.088 -1.569 1.00 0.00 N ATOM 168 CA LYS A 11 -1.892 -8.529 -2.465 1.00 0.00 C ATOM 169 C LYS A 11 -1.260 -7.269 -1.845 1.00 0.00 C ATOM 170 O LYS A 11 -1.585 -6.159 -2.271 1.00 0.00 O ATOM 171 CB LYS A 11 -2.505 -8.302 -3.865 1.00 0.00 C ATOM 172 CG LYS A 11 -1.441 -7.911 -4.911 1.00 0.00 C ATOM 173 CD LYS A 11 -1.973 -7.908 -6.357 1.00 0.00 C ATOM 174 CE LYS A 11 -1.678 -9.204 -7.133 1.00 0.00 C ATOM 175 NZ LYS A 11 -2.442 -10.379 -6.634 1.00 0.00 N ATOM 0 H LYS A 11 -3.460 -8.369 -1.088 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.070 -9.233 -2.591 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.013 -9.210 -4.189 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.260 -7.518 -3.806 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.055 -6.920 -4.672 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.603 -8.605 -4.842 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.051 -7.746 -6.337 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.534 -7.067 -6.894 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.911 -9.049 -8.186 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.612 -9.421 -7.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.223 -11.210 -7.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.177 -10.572 -5.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.461 -10.178 -6.686 1.00 0.00 H new ATOM 189 N PRO A 12 -0.399 -7.418 -0.818 1.00 0.00 N ATOM 190 CA PRO A 12 0.206 -6.289 -0.115 1.00 0.00 C ATOM 191 C PRO A 12 1.152 -5.476 -1.004 1.00 0.00 C ATOM 192 O PRO A 12 1.521 -5.888 -2.106 1.00 0.00 O ATOM 193 CB PRO A 12 0.898 -6.884 1.117 1.00 0.00 C ATOM 194 CG PRO A 12 1.169 -8.332 0.733 1.00 0.00 C ATOM 195 CD PRO A 12 0.015 -8.674 -0.206 1.00 0.00 C ATOM 0 HA PRO A 12 -0.550 -5.562 0.183 1.00 0.00 H new ATOM 0 HB2 PRO A 12 1.822 -6.354 1.349 1.00 0.00 H new ATOM 0 HB3 PRO A 12 0.263 -6.819 2.000 1.00 0.00 H new ATOM 0 HG2 PRO A 12 2.134 -8.442 0.239 1.00 0.00 H new ATOM 0 HG3 PRO A 12 1.182 -8.983 1.607 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.330 -9.391 -0.964 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.810 -9.130 0.341 1.00 0.00 H new ATOM 203 N VAL A 13 1.532 -4.295 -0.521 1.00 0.00 N ATOM 204 CA VAL A 13 2.322 -3.282 -1.242 1.00 0.00 C ATOM 205 C VAL A 13 3.315 -2.601 -0.304 1.00 0.00 C ATOM 206 O VAL A 13 3.086 -2.553 0.906 1.00 0.00 O ATOM 207 CB VAL A 13 1.406 -2.216 -1.883 1.00 0.00 C ATOM 208 CG1 VAL A 13 0.407 -2.832 -2.869 1.00 0.00 C ATOM 209 CG2 VAL A 13 0.621 -1.410 -0.839 1.00 0.00 C ATOM 0 H VAL A 13 1.290 -3.999 0.425 1.00 0.00 H new ATOM 0 HA VAL A 13 2.870 -3.796 -2.031 1.00 0.00 H new ATOM 0 HB VAL A 13 2.080 -1.546 -2.417 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.216 -2.045 -3.295 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.949 -3.338 -3.668 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.224 -3.551 -2.346 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.007 -0.675 -1.343 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.006 -2.084 -0.256 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.318 -0.898 -0.176 1.00 0.00 H new ATOM 219 N CYS A 14 4.364 -1.998 -0.863 1.00 0.00 N ATOM 220 CA CYS A 14 5.248 -1.077 -0.154 1.00 0.00 C ATOM 221 C CYS A 14 4.852 0.366 -0.499 1.00 0.00 C ATOM 222 O CYS A 14 4.897 0.745 -1.669 1.00 0.00 O ATOM 223 CB CYS A 14 6.711 -1.347 -0.533 1.00 0.00 C ATOM 224 SG CYS A 14 7.877 -0.605 0.636 1.00 0.00 S ATOM 0 H CYS A 14 4.627 -2.139 -1.838 1.00 0.00 H new ATOM 0 HA CYS A 14 5.147 -1.227 0.921 1.00 0.00 H new ATOM 0 HB2 CYS A 14 6.879 -2.423 -0.576 1.00 0.00 H new ATOM 0 HB3 CYS A 14 6.903 -0.954 -1.532 1.00 0.00 H new ATOM 229 N GLY A 15 4.439 1.174 0.479 1.00 0.00 N ATOM 230 CA GLY A 15 4.184 2.610 0.275 1.00 0.00 C ATOM 231 C GLY A 15 5.467 3.440 0.139 1.00 0.00 C ATOM 232 O GLY A 15 6.545 2.995 0.535 1.00 0.00 O ATOM 0 H GLY A 15 4.271 0.857 1.434 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.578 2.741 -0.622 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.600 2.991 1.113 1.00 0.00 H new ATOM 236 N SER A 16 5.366 4.673 -0.376 1.00 0.00 N ATOM 237 CA SER A 16 6.539 5.559 -0.556 1.00 0.00 C ATOM 238 C SER A 16 7.237 5.958 0.760 1.00 0.00 C ATOM 239 O SER A 16 8.429 6.268 0.765 1.00 0.00 O ATOM 240 CB SER A 16 6.159 6.800 -1.370 1.00 0.00 C ATOM 241 OG SER A 16 7.321 7.385 -1.940 1.00 0.00 O ATOM 0 H SER A 16 4.484 5.086 -0.678 1.00 0.00 H new ATOM 0 HA SER A 16 7.272 4.972 -1.109 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.456 6.527 -2.157 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.655 7.524 -0.730 1.00 0.00 H new ATOM 0 HG SER A 16 7.068 8.176 -2.459 1.00 0.00 H new ATOM 247 N ASP A 17 6.534 5.863 1.898 1.00 0.00 N ATOM 248 CA ASP A 17 7.089 5.996 3.258 1.00 0.00 C ATOM 249 C ASP A 17 8.050 4.845 3.657 1.00 0.00 C ATOM 250 O ASP A 17 8.789 4.959 4.638 1.00 0.00 O ATOM 251 CB ASP A 17 5.912 6.083 4.246 1.00 0.00 C ATOM 252 CG ASP A 17 6.354 6.435 5.680 1.00 0.00 C ATOM 253 OD1 ASP A 17 6.845 7.569 5.898 1.00 0.00 O ATOM 254 OD2 ASP A 17 6.173 5.598 6.597 1.00 0.00 O ATOM 0 H ASP A 17 5.530 5.686 1.900 1.00 0.00 H new ATOM 0 HA ASP A 17 7.697 6.900 3.285 1.00 0.00 H new ATOM 0 HB2 ASP A 17 5.205 6.835 3.895 1.00 0.00 H new ATOM 0 HB3 ASP A 17 5.384 5.130 4.258 1.00 0.00 H new ATOM 259 N GLY A 18 8.061 3.736 2.905 1.00 0.00 N ATOM 260 CA GLY A 18 8.870 2.533 3.150 1.00 0.00 C ATOM 261 C GLY A 18 8.177 1.456 4.001 1.00 0.00 C ATOM 262 O GLY A 18 8.786 0.426 4.297 1.00 0.00 O ATOM 0 H GLY A 18 7.480 3.649 2.071 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.147 2.096 2.191 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.795 2.828 3.645 1.00 0.00 H new ATOM 266 N ARG A 19 6.920 1.685 4.409 1.00 0.00 N ATOM 267 CA ARG A 19 6.070 0.749 5.170 1.00 0.00 C ATOM 268 C ARG A 19 5.304 -0.202 4.240 1.00 0.00 C ATOM 269 O ARG A 19 5.083 0.108 3.069 1.00 0.00 O ATOM 270 CB ARG A 19 5.107 1.577 6.043 1.00 0.00 C ATOM 271 CG ARG A 19 4.617 0.848 7.308 1.00 0.00 C ATOM 272 CD ARG A 19 3.782 1.764 8.215 1.00 0.00 C ATOM 273 NE ARG A 19 4.569 2.898 8.741 1.00 0.00 N ATOM 274 CZ ARG A 19 4.212 3.767 9.670 1.00 0.00 C ATOM 275 NH1 ARG A 19 3.062 3.695 10.286 1.00 0.00 N ATOM 276 NH2 ARG A 19 5.017 4.735 10.004 1.00 0.00 N ATOM 0 H ARG A 19 6.445 2.565 4.210 1.00 0.00 H new ATOM 0 HA ARG A 19 6.695 0.119 5.803 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.605 2.500 6.339 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.243 1.860 5.443 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.020 -0.017 7.019 1.00 0.00 H new ATOM 0 HG3 ARG A 19 5.475 0.472 7.865 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.928 2.146 7.655 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.384 1.183 9.047 1.00 0.00 H new ATOM 0 HE ARG A 19 5.498 3.025 8.339 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.405 2.950 10.055 1.00 0.00 H new ATOM 0 HH12 ARG A 19 2.821 4.384 10.998 1.00 0.00 H new ATOM 0 HH21 ARG A 19 5.925 4.823 9.548 1.00 0.00 H new ATOM 0 HH22 ARG A 19 4.739 5.405 10.721 1.00 0.00 H new ATOM 290 N THR A 20 4.831 -1.317 4.791 1.00 0.00 N ATOM 291 CA THR A 20 3.990 -2.317 4.105 1.00 0.00 C ATOM 292 C THR A 20 2.566 -2.283 4.651 1.00 0.00 C ATOM 293 O THR A 20 2.362 -2.250 5.868 1.00 0.00 O ATOM 294 CB THR A 20 4.575 -3.737 4.253 1.00 0.00 C ATOM 295 OG1 THR A 20 5.853 -3.809 3.650 1.00 0.00 O ATOM 296 CG2 THR A 20 3.719 -4.824 3.590 1.00 0.00 C ATOM 0 H THR A 20 5.025 -1.566 5.761 1.00 0.00 H new ATOM 0 HA THR A 20 3.972 -2.063 3.045 1.00 0.00 H new ATOM 0 HB THR A 20 4.613 -3.918 5.327 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.049 -4.738 3.408 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.190 -5.796 3.733 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.727 -4.832 4.041 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.631 -4.617 2.523 1.00 0.00 H new ATOM 304 N TYR A 21 1.580 -2.341 3.752 1.00 0.00 N ATOM 305 CA TYR A 21 0.160 -2.455 4.060 1.00 0.00 C ATOM 306 C TYR A 21 -0.487 -3.641 3.321 1.00 0.00 C ATOM 307 O TYR A 21 0.117 -4.223 2.419 1.00 0.00 O ATOM 308 CB TYR A 21 -0.524 -1.141 3.695 1.00 0.00 C ATOM 309 CG TYR A 21 0.164 0.150 4.113 1.00 0.00 C ATOM 310 CD1 TYR A 21 -0.125 0.735 5.361 1.00 0.00 C ATOM 311 CD2 TYR A 21 1.067 0.782 3.238 1.00 0.00 C ATOM 312 CE1 TYR A 21 0.479 1.953 5.728 1.00 0.00 C ATOM 313 CE2 TYR A 21 1.674 1.998 3.602 1.00 0.00 C ATOM 314 CZ TYR A 21 1.376 2.590 4.846 1.00 0.00 C ATOM 315 OH TYR A 21 1.946 3.773 5.199 1.00 0.00 O ATOM 0 H TYR A 21 1.762 -2.308 2.749 1.00 0.00 H new ATOM 0 HA TYR A 21 0.039 -2.649 5.126 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.653 -1.118 2.613 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.521 -1.148 4.134 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -0.811 0.248 6.038 1.00 0.00 H new ATOM 0 HD2 TYR A 21 1.295 0.332 2.283 1.00 0.00 H new ATOM 0 HE1 TYR A 21 0.255 2.399 6.686 1.00 0.00 H new ATOM 0 HE2 TYR A 21 2.368 2.478 2.928 1.00 0.00 H new ATOM 0 HH TYR A 21 2.539 4.077 4.481 1.00 0.00 H new ATOM 325 N ALA A 22 -1.722 -4.009 3.688 1.00 0.00 N ATOM 326 CA ALA A 22 -2.354 -5.272 3.278 1.00 0.00 C ATOM 327 C ALA A 22 -2.765 -5.340 1.793 1.00 0.00 C ATOM 328 O ALA A 22 -2.870 -6.432 1.228 1.00 0.00 O ATOM 329 CB ALA A 22 -3.575 -5.496 4.178 1.00 0.00 C ATOM 0 H ALA A 22 -2.317 -3.433 4.284 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.609 -6.059 3.392 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.067 -6.428 3.898 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.255 -5.553 5.218 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.272 -4.667 4.058 1.00 0.00 H new ATOM 335 N ASN A 23 -2.980 -4.185 1.155 1.00 0.00 N ATOM 336 CA ASN A 23 -3.205 -4.020 -0.278 1.00 0.00 C ATOM 337 C ASN A 23 -2.978 -2.568 -0.712 1.00 0.00 C ATOM 338 O ASN A 23 -2.660 -1.695 0.098 1.00 0.00 O ATOM 339 CB ASN A 23 -4.615 -4.494 -0.682 1.00 0.00 C ATOM 340 CG ASN A 23 -5.716 -3.916 0.186 1.00 0.00 C ATOM 341 OD1 ASN A 23 -5.880 -2.711 0.290 1.00 0.00 O ATOM 342 ND2 ASN A 23 -6.508 -4.748 0.817 1.00 0.00 N ATOM 0 H ASN A 23 -3.002 -3.296 1.654 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.478 -4.646 -0.796 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.799 -4.219 -1.721 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -4.654 -5.582 -0.629 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.266 -4.389 1.398 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.367 -5.754 0.727 1.00 0.00 H new ATOM 349 N SER A 24 -3.164 -2.303 -2.003 1.00 0.00 N ATOM 350 CA SER A 24 -3.075 -0.957 -2.553 1.00 0.00 C ATOM 351 C SER A 24 -4.134 0.012 -2.021 1.00 0.00 C ATOM 352 O SER A 24 -3.809 1.156 -1.707 1.00 0.00 O ATOM 353 CB SER A 24 -3.097 -1.005 -4.083 1.00 0.00 C ATOM 354 OG SER A 24 -4.262 -1.680 -4.532 1.00 0.00 O ATOM 0 H SER A 24 -3.381 -3.019 -2.697 1.00 0.00 H new ATOM 0 HA SER A 24 -2.121 -0.556 -2.212 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.075 0.007 -4.487 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.207 -1.515 -4.452 1.00 0.00 H new ATOM 0 HG SER A 24 -4.269 -1.705 -5.512 1.00 0.00 H new ATOM 360 N CYS A 25 -5.381 -0.442 -1.869 1.00 0.00 N ATOM 361 CA CYS A 25 -6.539 0.343 -1.418 1.00 0.00 C ATOM 362 C CYS A 25 -6.357 0.960 -0.025 1.00 0.00 C ATOM 363 O CYS A 25 -6.671 2.126 0.224 1.00 0.00 O ATOM 364 CB CYS A 25 -7.750 -0.583 -1.398 1.00 0.00 C ATOM 365 SG CYS A 25 -9.351 0.259 -1.329 1.00 0.00 S ATOM 0 H CYS A 25 -5.625 -1.413 -2.066 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.665 1.176 -2.110 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.724 -1.211 -2.289 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.667 -1.247 -0.537 1.00 0.00 H new ATOM 370 N ILE A 26 -5.839 0.153 0.891 1.00 0.00 N ATOM 371 CA ILE A 26 -5.537 0.585 2.265 1.00 0.00 C ATOM 372 C ILE A 26 -4.347 1.545 2.290 1.00 0.00 C ATOM 373 O ILE A 26 -4.390 2.575 2.957 1.00 0.00 O ATOM 374 CB ILE A 26 -5.353 -0.611 3.236 1.00 0.00 C ATOM 375 CG1 ILE A 26 -5.691 -0.245 4.700 1.00 0.00 C ATOM 376 CG2 ILE A 26 -3.956 -1.203 3.250 1.00 0.00 C ATOM 377 CD1 ILE A 26 -7.160 0.121 4.945 1.00 0.00 C ATOM 0 H ILE A 26 -5.613 -0.825 0.710 1.00 0.00 H new ATOM 0 HA ILE A 26 -6.405 1.133 2.631 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.051 -1.349 2.841 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.428 -1.087 5.341 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.066 0.594 5.004 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -3.919 -2.033 3.956 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.704 -1.564 2.253 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.240 -0.438 3.551 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.304 0.363 5.998 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.427 0.984 4.335 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.795 -0.723 4.677 1.00 0.00 H new ATOM 389 N ALA A 27 -3.303 1.229 1.518 1.00 0.00 N ATOM 390 CA ALA A 27 -2.110 2.065 1.373 1.00 0.00 C ATOM 391 C ALA A 27 -2.471 3.490 0.909 1.00 0.00 C ATOM 392 O ALA A 27 -2.130 4.459 1.595 1.00 0.00 O ATOM 393 CB ALA A 27 -1.110 1.380 0.438 1.00 0.00 C ATOM 0 H ALA A 27 -3.264 0.371 0.968 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.635 2.178 2.348 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -0.223 2.005 0.333 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -0.825 0.414 0.855 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -1.568 1.233 -0.540 1.00 0.00 H new ATOM 399 N ARG A 28 -3.228 3.621 -0.192 1.00 0.00 N ATOM 400 CA ARG A 28 -3.700 4.910 -0.739 1.00 0.00 C ATOM 401 C ARG A 28 -4.578 5.727 0.211 1.00 0.00 C ATOM 402 O ARG A 28 -4.572 6.955 0.144 1.00 0.00 O ATOM 403 CB ARG A 28 -4.396 4.714 -2.096 1.00 0.00 C ATOM 404 CG ARG A 28 -5.706 3.910 -2.034 1.00 0.00 C ATOM 405 CD ARG A 28 -6.488 3.944 -3.353 1.00 0.00 C ATOM 406 NE ARG A 28 -7.022 5.291 -3.646 1.00 0.00 N ATOM 407 CZ ARG A 28 -8.058 5.894 -3.084 1.00 0.00 C ATOM 408 NH1 ARG A 28 -8.795 5.315 -2.177 1.00 0.00 N ATOM 409 NH2 ARG A 28 -8.375 7.109 -3.425 1.00 0.00 N ATOM 0 H ARG A 28 -3.537 2.819 -0.741 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.797 5.505 -0.878 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.606 5.693 -2.526 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.707 4.209 -2.773 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.480 2.875 -1.778 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.333 4.306 -1.235 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.838 3.627 -4.168 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.311 3.230 -3.305 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.533 5.820 -4.368 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.581 4.364 -1.877 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -9.585 5.813 -1.768 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.824 7.601 -4.128 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -9.174 7.569 -2.989 1.00 0.00 H new ATOM 423 N CYS A 29 -5.294 5.066 1.121 1.00 0.00 N ATOM 424 CA CYS A 29 -6.166 5.697 2.121 1.00 0.00 C ATOM 425 C CYS A 29 -5.416 6.683 3.041 1.00 0.00 C ATOM 426 O CYS A 29 -5.980 7.684 3.489 1.00 0.00 O ATOM 427 CB CYS A 29 -6.845 4.596 2.943 1.00 0.00 C ATOM 428 SG CYS A 29 -8.354 5.100 3.809 1.00 0.00 S ATOM 0 H CYS A 29 -5.285 4.048 1.187 1.00 0.00 H new ATOM 0 HA CYS A 29 -6.911 6.292 1.592 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -7.086 3.766 2.279 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -6.132 4.221 3.677 1.00 0.00 H new ATOM 0 HG CYS A 29 -8.836 4.087 4.466 1.00 0.00 H new ATOM 433 N ASN A 30 -4.123 6.435 3.281 1.00 0.00 N ATOM 434 CA ASN A 30 -3.211 7.306 4.023 1.00 0.00 C ATOM 435 C ASN A 30 -2.834 8.614 3.285 1.00 0.00 C ATOM 436 O ASN A 30 -2.241 9.509 3.889 1.00 0.00 O ATOM 437 CB ASN A 30 -1.941 6.494 4.319 1.00 0.00 C ATOM 438 CG ASN A 30 -2.193 5.241 5.139 1.00 0.00 C ATOM 439 OD1 ASN A 30 -2.451 5.284 6.334 1.00 0.00 O ATOM 440 ND2 ASN A 30 -2.123 4.088 4.517 1.00 0.00 N ATOM 0 H ASN A 30 -3.667 5.585 2.948 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.724 7.626 4.930 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -1.473 6.212 3.376 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.231 7.128 4.850 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.284 3.221 5.030 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -1.908 4.058 3.520 1.00 0.00 H new ATOM 447 N GLY A 31 -3.135 8.728 1.984 1.00 0.00 N ATOM 448 CA GLY A 31 -2.770 9.852 1.111 1.00 0.00 C ATOM 449 C GLY A 31 -1.424 9.699 0.383 1.00 0.00 C ATOM 450 O GLY A 31 -1.050 10.584 -0.389 1.00 0.00 O ATOM 0 H GLY A 31 -3.662 8.008 1.490 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.555 9.984 0.367 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.741 10.763 1.709 1.00 0.00 H new ATOM 454 N VAL A 32 -0.701 8.591 0.597 1.00 0.00 N ATOM 455 CA VAL A 32 0.565 8.242 -0.080 1.00 0.00 C ATOM 456 C VAL A 32 0.312 7.155 -1.131 1.00 0.00 C ATOM 457 O VAL A 32 -0.564 6.305 -0.969 1.00 0.00 O ATOM 458 CB VAL A 32 1.643 7.744 0.911 1.00 0.00 C ATOM 459 CG1 VAL A 32 3.057 7.912 0.338 1.00 0.00 C ATOM 460 CG2 VAL A 32 1.622 8.469 2.266 1.00 0.00 C ATOM 0 H VAL A 32 -0.990 7.883 1.272 1.00 0.00 H new ATOM 0 HA VAL A 32 0.937 9.151 -0.553 1.00 0.00 H new ATOM 0 HB VAL A 32 1.398 6.693 1.065 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.788 7.552 1.062 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.146 7.338 -0.584 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.242 8.966 0.129 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.406 8.065 2.907 1.00 0.00 H new ATOM 0 HG22 VAL A 32 1.793 9.534 2.111 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.653 8.322 2.742 1.00 0.00 H new ATOM 470 N SER A 33 1.100 7.157 -2.201 1.00 0.00 N ATOM 471 CA SER A 33 1.102 6.151 -3.264 1.00 0.00 C ATOM 472 C SER A 33 1.976 4.941 -2.915 1.00 0.00 C ATOM 473 O SER A 33 2.882 5.012 -2.076 1.00 0.00 O ATOM 474 CB SER A 33 1.601 6.787 -4.571 1.00 0.00 C ATOM 475 OG SER A 33 2.545 7.835 -4.372 1.00 0.00 O ATOM 0 H SER A 33 1.788 7.893 -2.361 1.00 0.00 H new ATOM 0 HA SER A 33 0.079 5.794 -3.383 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.055 6.014 -5.191 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.747 7.179 -5.124 1.00 0.00 H new ATOM 0 HG SER A 33 2.823 8.194 -5.240 1.00 0.00 H new ATOM 481 N ILE A 34 1.734 3.816 -3.597 1.00 0.00 N ATOM 482 CA ILE A 34 2.579 2.638 -3.556 1.00 0.00 C ATOM 483 C ILE A 34 3.893 2.902 -4.313 1.00 0.00 C ATOM 484 O ILE A 34 3.893 3.380 -5.451 1.00 0.00 O ATOM 485 CB ILE A 34 1.793 1.400 -4.040 1.00 0.00 C ATOM 486 CG1 ILE A 34 1.648 1.219 -5.568 1.00 0.00 C ATOM 487 CG2 ILE A 34 0.423 1.317 -3.333 1.00 0.00 C ATOM 488 CD1 ILE A 34 1.079 -0.152 -5.960 1.00 0.00 C ATOM 0 H ILE A 34 0.923 3.706 -4.205 1.00 0.00 H new ATOM 0 HA ILE A 34 2.872 2.414 -2.530 1.00 0.00 H new ATOM 0 HB ILE A 34 2.423 0.559 -3.750 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.998 2.001 -5.961 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.623 1.349 -6.038 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.116 0.438 -3.687 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.573 1.241 -2.256 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.157 2.213 -3.556 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.002 -0.217 -7.045 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.740 -0.938 -5.596 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.090 -0.276 -5.518 1.00 0.00 H new ATOM 500 N LYS A 35 5.024 2.614 -3.667 1.00 0.00 N ATOM 501 CA LYS A 35 6.363 2.604 -4.277 1.00 0.00 C ATOM 502 C LYS A 35 6.553 1.378 -5.180 1.00 0.00 C ATOM 503 O LYS A 35 7.129 1.493 -6.263 1.00 0.00 O ATOM 504 CB LYS A 35 7.419 2.659 -3.157 1.00 0.00 C ATOM 505 CG LYS A 35 8.756 3.303 -3.558 1.00 0.00 C ATOM 506 CD LYS A 35 8.587 4.739 -4.092 1.00 0.00 C ATOM 507 CE LYS A 35 9.828 5.617 -3.881 1.00 0.00 C ATOM 508 NZ LYS A 35 9.924 6.122 -2.484 1.00 0.00 N ATOM 0 H LYS A 35 5.039 2.374 -2.676 1.00 0.00 H new ATOM 0 HA LYS A 35 6.479 3.479 -4.917 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.005 3.212 -2.314 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.611 1.644 -2.809 1.00 0.00 H new ATOM 0 HG2 LYS A 35 9.422 3.316 -2.695 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.236 2.690 -4.321 1.00 0.00 H new ATOM 0 HD2 LYS A 35 8.357 4.698 -5.157 1.00 0.00 H new ATOM 0 HD3 LYS A 35 7.734 5.204 -3.599 1.00 0.00 H new ATOM 0 HE2 LYS A 35 10.723 5.043 -4.121 1.00 0.00 H new ATOM 0 HE3 LYS A 35 9.796 6.461 -4.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 10.696 6.816 -2.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 9.027 6.575 -2.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 10.116 5.328 -1.840 1.00 0.00 H new ATOM 522 N SER A 36 6.018 0.231 -4.755 1.00 0.00 N ATOM 523 CA SER A 36 5.875 -1.000 -5.544 1.00 0.00 C ATOM 524 C SER A 36 4.792 -1.929 -4.984 1.00 0.00 C ATOM 525 O SER A 36 4.370 -1.814 -3.829 1.00 0.00 O ATOM 526 CB SER A 36 7.206 -1.764 -5.627 1.00 0.00 C ATOM 527 OG SER A 36 7.792 -1.984 -4.349 1.00 0.00 O ATOM 0 H SER A 36 5.655 0.128 -3.807 1.00 0.00 H new ATOM 0 HA SER A 36 5.572 -0.688 -6.543 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.040 -2.724 -6.116 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.903 -1.205 -6.251 1.00 0.00 H new ATOM 0 HG SER A 36 8.634 -2.474 -4.455 1.00 0.00 H new ATOM 533 N GLU A 37 4.365 -2.886 -5.802 1.00 0.00 N ATOM 534 CA GLU A 37 3.571 -4.043 -5.411 1.00 0.00 C ATOM 535 C GLU A 37 4.422 -5.115 -4.705 1.00 0.00 C ATOM 536 O GLU A 37 5.637 -5.220 -4.909 1.00 0.00 O ATOM 537 CB GLU A 37 2.848 -4.622 -6.640 1.00 0.00 C ATOM 538 CG GLU A 37 3.717 -5.048 -7.840 1.00 0.00 C ATOM 539 CD GLU A 37 4.094 -3.872 -8.763 1.00 0.00 C ATOM 540 OE1 GLU A 37 5.123 -3.203 -8.508 1.00 0.00 O ATOM 541 OE2 GLU A 37 3.365 -3.615 -9.754 1.00 0.00 O ATOM 0 H GLU A 37 4.573 -2.874 -6.800 1.00 0.00 H new ATOM 0 HA GLU A 37 2.825 -3.713 -4.688 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.274 -5.490 -6.315 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.132 -3.879 -6.990 1.00 0.00 H new ATOM 0 HG2 GLU A 37 4.628 -5.519 -7.472 1.00 0.00 H new ATOM 0 HG3 GLU A 37 3.181 -5.800 -8.420 1.00 0.00 H new ATOM 548 N GLY A 38 3.766 -5.928 -3.876 1.00 0.00 N ATOM 549 CA GLY A 38 4.387 -6.848 -2.924 1.00 0.00 C ATOM 550 C GLY A 38 4.902 -6.122 -1.675 1.00 0.00 C ATOM 551 O GLY A 38 5.178 -4.919 -1.693 1.00 0.00 O ATOM 0 H GLY A 38 2.747 -5.965 -3.849 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.663 -7.608 -2.629 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.214 -7.367 -3.408 1.00 0.00 H new ATOM 555 N SER A 39 5.076 -6.864 -0.580 1.00 0.00 N ATOM 556 CA SER A 39 5.836 -6.376 0.584 1.00 0.00 C ATOM 557 C SER A 39 7.295 -6.097 0.202 1.00 0.00 C ATOM 558 O SER A 39 7.874 -6.784 -0.648 1.00 0.00 O ATOM 559 CB SER A 39 5.795 -7.390 1.725 1.00 0.00 C ATOM 560 OG SER A 39 6.440 -6.872 2.876 1.00 0.00 O ATOM 0 H SER A 39 4.703 -7.807 -0.470 1.00 0.00 H new ATOM 0 HA SER A 39 5.370 -5.449 0.917 1.00 0.00 H new ATOM 0 HB2 SER A 39 4.760 -7.638 1.962 1.00 0.00 H new ATOM 0 HB3 SER A 39 6.281 -8.315 1.414 1.00 0.00 H new ATOM 0 HG SER A 39 6.403 -7.534 3.598 1.00 0.00 H new ATOM 566 N CYS A 40 7.893 -5.090 0.834 1.00 0.00 N ATOM 567 CA CYS A 40 9.264 -4.658 0.558 1.00 0.00 C ATOM 568 C CYS A 40 10.325 -5.328 1.452 1.00 0.00 C ATOM 569 O CYS A 40 10.026 -5.766 2.569 1.00 0.00 O ATOM 570 CB CYS A 40 9.367 -3.128 0.602 1.00 0.00 C ATOM 571 SG CYS A 40 8.342 -2.216 1.780 1.00 0.00 S ATOM 0 H CYS A 40 7.434 -4.543 1.562 1.00 0.00 H new ATOM 0 HA CYS A 40 9.493 -4.997 -0.452 1.00 0.00 H new ATOM 0 HB2 CYS A 40 10.407 -2.874 0.805 1.00 0.00 H new ATOM 0 HB3 CYS A 40 9.136 -2.753 -0.395 1.00 0.00 H new