USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 181 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 15 CYS SG : rot 86:sc= -1.93! USER MOD Set 1.2: A 18 CYS SG : rot -40:sc= -0.348 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.421 K(o=-2.1,f=-7.8) USER MOD Set 1.4: A 35 HIS : no HD1:sc= 0.62 K(o=-2.1,f=-7!) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.587 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HD1:sc= -0.189 X(o=-0.19,f=-0.022) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.377 X(o=-0.38,f=-0.32) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -3.671 15.333 -2.494 1.00 0.00 N ATOM 125 CA PRO A 12 -2.932 15.212 -3.754 1.00 0.00 C ATOM 126 C PRO A 12 -2.584 13.765 -4.085 1.00 0.00 C ATOM 127 O PRO A 12 -2.416 13.408 -5.251 1.00 0.00 O ATOM 128 CB PRO A 12 -1.659 16.023 -3.497 1.00 0.00 C ATOM 129 CG PRO A 12 -1.481 15.991 -2.018 1.00 0.00 C ATOM 130 CD PRO A 12 -2.867 15.966 -1.435 1.00 0.00 C ATOM 0 HA PRO A 12 -3.515 15.566 -4.604 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.801 15.586 -4.008 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.761 17.045 -3.861 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.913 15.112 -1.712 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.928 16.864 -1.672 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.903 15.394 -0.508 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.224 16.970 -1.205 1.00 0.00 H new ATOM 138 N TYR A 13 -2.478 12.936 -3.053 1.00 0.00 N ATOM 139 CA TYR A 13 -2.149 11.527 -3.234 1.00 0.00 C ATOM 140 C TYR A 13 -3.247 10.633 -2.667 1.00 0.00 C ATOM 141 O TYR A 13 -4.090 11.081 -1.889 1.00 0.00 O ATOM 142 CB TYR A 13 -0.814 11.203 -2.561 1.00 0.00 C ATOM 143 CG TYR A 13 0.304 12.145 -2.949 1.00 0.00 C ATOM 144 CD1 TYR A 13 0.990 11.985 -4.146 1.00 0.00 C ATOM 145 CD2 TYR A 13 0.674 13.195 -2.117 1.00 0.00 C ATOM 146 CE1 TYR A 13 2.012 12.843 -4.504 1.00 0.00 C ATOM 147 CE2 TYR A 13 1.694 14.058 -2.467 1.00 0.00 C ATOM 148 CZ TYR A 13 2.360 13.878 -3.661 1.00 0.00 C ATOM 149 OH TYR A 13 3.377 14.735 -4.013 1.00 0.00 O ATOM 0 H TYR A 13 -2.615 13.215 -2.082 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.066 11.335 -4.304 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.945 11.234 -1.479 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.525 10.184 -2.818 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.720 11.176 -4.808 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.155 13.339 -1.181 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.535 12.704 -5.438 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.968 14.869 -1.809 1.00 0.00 H new ATOM 0 HH TYR A 13 3.495 15.408 -3.311 1.00 0.00 H new ATOM 159 N LYS A 14 -3.231 9.364 -3.062 1.00 0.00 N ATOM 160 CA LYS A 14 -4.222 8.404 -2.593 1.00 0.00 C ATOM 161 C LYS A 14 -3.822 6.981 -2.969 1.00 0.00 C ATOM 162 O LYS A 14 -3.404 6.721 -4.098 1.00 0.00 O ATOM 163 CB LYS A 14 -5.597 8.731 -3.181 1.00 0.00 C ATOM 164 CG LYS A 14 -6.635 7.648 -2.940 1.00 0.00 C ATOM 165 CD LYS A 14 -7.286 7.794 -1.575 1.00 0.00 C ATOM 166 CE LYS A 14 -8.388 8.843 -1.593 1.00 0.00 C ATOM 167 NZ LYS A 14 -9.663 8.299 -2.137 1.00 0.00 N ATOM 0 H LYS A 14 -2.542 8.977 -3.706 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.272 8.473 -1.506 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.954 9.667 -2.750 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.495 8.892 -4.254 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.399 7.696 -3.716 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.164 6.668 -3.017 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.700 6.835 -1.264 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.531 8.070 -0.838 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.554 9.213 -0.581 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.070 9.694 -2.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.388 9.044 -2.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.512 7.969 -3.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.981 7.503 -1.547 1.00 0.00 H new ATOM 181 N CYS A 15 -3.954 6.063 -2.018 1.00 0.00 N ATOM 182 CA CYS A 15 -3.607 4.666 -2.249 1.00 0.00 C ATOM 183 C CYS A 15 -4.749 3.930 -2.944 1.00 0.00 C ATOM 184 O CYS A 15 -5.851 3.825 -2.407 1.00 0.00 O ATOM 185 CB CYS A 15 -3.271 3.976 -0.925 1.00 0.00 C ATOM 186 SG CYS A 15 -3.451 2.164 -0.965 1.00 0.00 S ATOM 0 H CYS A 15 -4.299 6.262 -1.079 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.732 4.637 -2.898 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.246 4.223 -0.649 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.917 4.378 -0.144 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.354 1.629 -1.411 1.00 0.00 H new ATOM 191 N SER A 16 -4.475 3.421 -4.141 1.00 0.00 N ATOM 192 CA SER A 16 -5.480 2.698 -4.912 1.00 0.00 C ATOM 193 C SER A 16 -5.506 1.223 -4.521 1.00 0.00 C ATOM 194 O SER A 16 -5.609 0.345 -5.378 1.00 0.00 O ATOM 195 CB SER A 16 -5.201 2.836 -6.410 1.00 0.00 C ATOM 196 OG SER A 16 -5.422 4.165 -6.849 1.00 0.00 O ATOM 0 H SER A 16 -3.566 3.496 -4.598 1.00 0.00 H new ATOM 0 HA SER A 16 -6.455 3.132 -4.690 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.171 2.547 -6.620 1.00 0.00 H new ATOM 0 HB3 SER A 16 -5.843 2.154 -6.967 1.00 0.00 H new ATOM 0 HG SER A 16 -5.235 4.228 -7.809 1.00 0.00 H new ATOM 202 N ASP A 17 -5.412 0.960 -3.223 1.00 0.00 N ATOM 203 CA ASP A 17 -5.426 -0.408 -2.717 1.00 0.00 C ATOM 204 C ASP A 17 -6.524 -0.591 -1.674 1.00 0.00 C ATOM 205 O ASP A 17 -7.344 -1.504 -1.773 1.00 0.00 O ATOM 206 CB ASP A 17 -4.066 -0.765 -2.113 1.00 0.00 C ATOM 207 CG ASP A 17 -2.911 -0.180 -2.902 1.00 0.00 C ATOM 208 OD1 ASP A 17 -3.046 -0.038 -4.135 1.00 0.00 O ATOM 209 OD2 ASP A 17 -1.872 0.135 -2.285 1.00 0.00 O ATOM 0 H ASP A 17 -5.325 1.676 -2.501 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.630 -1.076 -3.553 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.021 -0.402 -1.086 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.963 -1.849 -2.073 1.00 0.00 H new ATOM 214 N CYS A 18 -6.533 0.283 -0.673 1.00 0.00 N ATOM 215 CA CYS A 18 -7.528 0.218 0.391 1.00 0.00 C ATOM 216 C CYS A 18 -8.311 1.525 0.483 1.00 0.00 C ATOM 217 O CYS A 18 -9.539 1.521 0.561 1.00 0.00 O ATOM 218 CB CYS A 18 -6.854 -0.081 1.731 1.00 0.00 C ATOM 219 SG CYS A 18 -5.561 1.115 2.197 1.00 0.00 S ATOM 0 H CYS A 18 -5.862 1.045 -0.576 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.224 -0.587 0.155 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.614 -0.100 2.512 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.414 -1.078 1.690 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.863 1.431 1.147 1.00 0.00 H new ATOM 224 N GLY A 19 -7.591 2.642 0.473 1.00 0.00 N ATOM 225 CA GLY A 19 -8.234 3.941 0.556 1.00 0.00 C ATOM 226 C GLY A 19 -7.534 4.873 1.525 1.00 0.00 C ATOM 227 O GLY A 19 -8.181 5.543 2.330 1.00 0.00 O ATOM 0 H GLY A 19 -6.573 2.671 0.409 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.253 4.398 -0.434 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.271 3.811 0.866 1.00 0.00 H new ATOM 231 N LYS A 20 -6.209 4.917 1.448 1.00 0.00 N ATOM 232 CA LYS A 20 -5.419 5.774 2.325 1.00 0.00 C ATOM 233 C LYS A 20 -4.918 7.005 1.576 1.00 0.00 C ATOM 234 O LYS A 20 -4.155 6.891 0.618 1.00 0.00 O ATOM 235 CB LYS A 20 -4.233 4.996 2.900 1.00 0.00 C ATOM 236 CG LYS A 20 -3.780 5.497 4.260 1.00 0.00 C ATOM 237 CD LYS A 20 -4.557 4.835 5.386 1.00 0.00 C ATOM 238 CE LYS A 20 -3.901 5.080 6.736 1.00 0.00 C ATOM 239 NZ LYS A 20 -4.854 4.873 7.861 1.00 0.00 N ATOM 0 H LYS A 20 -5.659 4.369 0.787 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.060 6.104 3.143 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.505 3.944 2.982 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.397 5.056 2.203 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.716 5.299 4.386 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.911 6.578 4.313 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.577 5.220 5.401 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.624 3.763 5.202 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.050 4.410 6.853 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.512 6.098 6.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.369 5.050 8.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.654 5.530 7.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.206 3.894 7.843 1.00 0.00 H new ATOM 253 N ALA A 21 -5.352 8.179 2.020 1.00 0.00 N ATOM 254 CA ALA A 21 -4.945 9.431 1.394 1.00 0.00 C ATOM 255 C ALA A 21 -3.816 10.094 2.175 1.00 0.00 C ATOM 256 O ALA A 21 -3.618 9.814 3.358 1.00 0.00 O ATOM 257 CB ALA A 21 -6.133 10.374 1.277 1.00 0.00 C ATOM 0 H ALA A 21 -5.986 8.290 2.811 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.575 9.204 0.394 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.814 11.305 0.808 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.909 9.908 0.669 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.529 10.586 2.270 1.00 0.00 H new ATOM 263 N PHE A 22 -3.077 10.973 1.507 1.00 0.00 N ATOM 264 CA PHE A 22 -1.965 11.675 2.138 1.00 0.00 C ATOM 265 C PHE A 22 -1.732 13.030 1.478 1.00 0.00 C ATOM 266 O PHE A 22 -2.176 13.272 0.355 1.00 0.00 O ATOM 267 CB PHE A 22 -0.691 10.831 2.060 1.00 0.00 C ATOM 268 CG PHE A 22 -0.931 9.362 2.266 1.00 0.00 C ATOM 269 CD1 PHE A 22 -1.371 8.566 1.221 1.00 0.00 C ATOM 270 CD2 PHE A 22 -0.718 8.779 3.505 1.00 0.00 C ATOM 271 CE1 PHE A 22 -1.592 7.214 1.407 1.00 0.00 C ATOM 272 CE2 PHE A 22 -0.937 7.428 3.696 1.00 0.00 C ATOM 273 CZ PHE A 22 -1.376 6.645 2.647 1.00 0.00 C ATOM 0 H PHE A 22 -3.228 11.217 0.528 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.220 11.840 3.185 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.224 10.982 1.087 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.016 11.184 2.811 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.543 9.007 0.250 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.377 9.387 4.330 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.933 6.604 0.584 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.765 6.985 4.666 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.550 5.590 2.796 1.00 0.00 H new ATOM 283 N THR A 23 -1.031 13.913 2.184 1.00 0.00 N ATOM 284 CA THR A 23 -0.740 15.245 1.669 1.00 0.00 C ATOM 285 C THR A 23 0.667 15.314 1.087 1.00 0.00 C ATOM 286 O THR A 23 0.968 16.181 0.267 1.00 0.00 O ATOM 287 CB THR A 23 -0.882 16.316 2.767 1.00 0.00 C ATOM 288 OG1 THR A 23 -0.831 17.623 2.186 1.00 0.00 O ATOM 289 CG2 THR A 23 0.219 16.173 3.807 1.00 0.00 C ATOM 0 H THR A 23 -0.655 13.729 3.114 1.00 0.00 H new ATOM 0 HA THR A 23 -1.467 15.445 0.881 1.00 0.00 H new ATOM 0 HB THR A 23 -1.845 16.176 3.259 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.924 18.298 2.890 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.098 16.940 4.572 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.158 15.187 4.268 1.00 0.00 H new ATOM 0 HG23 THR A 23 1.191 16.289 3.327 1.00 0.00 H new ATOM 297 N ARG A 24 1.525 14.394 1.516 1.00 0.00 N ATOM 298 CA ARG A 24 2.902 14.351 1.037 1.00 0.00 C ATOM 299 C ARG A 24 3.235 12.978 0.461 1.00 0.00 C ATOM 300 O ARG A 24 2.559 11.990 0.751 1.00 0.00 O ATOM 301 CB ARG A 24 3.870 14.687 2.173 1.00 0.00 C ATOM 302 CG ARG A 24 3.686 16.087 2.736 1.00 0.00 C ATOM 303 CD ARG A 24 4.513 17.108 1.970 1.00 0.00 C ATOM 304 NE ARG A 24 4.854 18.265 2.793 1.00 0.00 N ATOM 305 CZ ARG A 24 5.607 18.193 3.886 1.00 0.00 C ATOM 306 NH1 ARG A 24 6.094 17.026 4.283 1.00 0.00 N ATOM 307 NH2 ARG A 24 5.874 19.290 4.582 1.00 0.00 N ATOM 0 H ARG A 24 1.291 13.669 2.194 1.00 0.00 H new ATOM 0 HA ARG A 24 3.008 15.093 0.246 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.740 13.962 2.976 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.893 14.582 1.811 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.632 16.363 2.691 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.974 16.099 3.787 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.428 16.637 1.610 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.958 17.439 1.092 1.00 0.00 H new ATOM 0 HE ARG A 24 4.495 19.178 2.514 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.891 16.181 3.749 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.672 16.973 5.122 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.501 20.190 4.279 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.452 19.234 5.421 1.00 0.00 H new ATOM 321 N LYS A 25 4.280 12.923 -0.358 1.00 0.00 N ATOM 322 CA LYS A 25 4.704 11.672 -0.975 1.00 0.00 C ATOM 323 C LYS A 25 5.040 10.629 0.085 1.00 0.00 C ATOM 324 O LYS A 25 4.494 9.526 0.079 1.00 0.00 O ATOM 325 CB LYS A 25 5.918 11.910 -1.875 1.00 0.00 C ATOM 326 CG LYS A 25 5.563 12.470 -3.241 1.00 0.00 C ATOM 327 CD LYS A 25 5.222 11.364 -4.226 1.00 0.00 C ATOM 328 CE LYS A 25 5.419 11.819 -5.664 1.00 0.00 C ATOM 329 NZ LYS A 25 5.793 10.687 -6.557 1.00 0.00 N ATOM 0 H LYS A 25 4.849 13.731 -0.610 1.00 0.00 H new ATOM 0 HA LYS A 25 3.879 11.296 -1.580 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.600 12.598 -1.376 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.453 10.969 -2.005 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.716 13.149 -3.148 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.399 13.055 -3.624 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.849 10.494 -4.029 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.188 11.052 -4.080 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.501 12.281 -6.028 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.196 12.582 -5.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.918 11.038 -7.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.682 10.262 -6.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.040 9.970 -6.542 1.00 0.00 H new ATOM 343 N SER A 26 5.941 10.985 0.995 1.00 0.00 N ATOM 344 CA SER A 26 6.352 10.078 2.061 1.00 0.00 C ATOM 345 C SER A 26 5.138 9.441 2.729 1.00 0.00 C ATOM 346 O SER A 26 5.027 8.218 2.803 1.00 0.00 O ATOM 347 CB SER A 26 7.187 10.826 3.102 1.00 0.00 C ATOM 348 OG SER A 26 8.424 11.249 2.555 1.00 0.00 O ATOM 0 H SER A 26 6.401 11.895 1.016 1.00 0.00 H new ATOM 0 HA SER A 26 6.959 9.288 1.619 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.632 11.691 3.465 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.368 10.180 3.961 1.00 0.00 H new ATOM 0 HG SER A 26 8.938 11.726 3.239 1.00 0.00 H new ATOM 354 N GLY A 27 4.228 10.280 3.215 1.00 0.00 N ATOM 355 CA GLY A 27 3.034 9.781 3.872 1.00 0.00 C ATOM 356 C GLY A 27 2.406 8.619 3.128 1.00 0.00 C ATOM 357 O GLY A 27 1.729 7.782 3.727 1.00 0.00 O ATOM 0 H GLY A 27 4.297 11.296 3.165 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.285 9.467 4.885 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.307 10.588 3.959 1.00 0.00 H new ATOM 361 N LEU A 28 2.629 8.566 1.820 1.00 0.00 N ATOM 362 CA LEU A 28 2.079 7.499 0.992 1.00 0.00 C ATOM 363 C LEU A 28 3.086 6.366 0.824 1.00 0.00 C ATOM 364 O LEU A 28 2.745 5.191 0.967 1.00 0.00 O ATOM 365 CB LEU A 28 1.676 8.045 -0.379 1.00 0.00 C ATOM 366 CG LEU A 28 1.579 7.019 -1.508 1.00 0.00 C ATOM 367 CD1 LEU A 28 0.335 6.160 -1.344 1.00 0.00 C ATOM 368 CD2 LEU A 28 1.574 7.715 -2.862 1.00 0.00 C ATOM 0 H LEU A 28 3.187 9.250 1.309 1.00 0.00 H new ATOM 0 HA LEU A 28 1.195 7.104 1.493 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.710 8.540 -0.281 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.397 8.809 -0.670 1.00 0.00 H new ATOM 0 HG LEU A 28 2.453 6.369 -1.458 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.283 5.436 -2.157 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.380 5.633 -0.391 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.551 6.795 -1.366 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.504 6.969 -3.654 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.719 8.389 -2.922 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.495 8.286 -2.981 1.00 0.00 H new ATOM 380 N HIS A 29 4.330 6.726 0.523 1.00 0.00 N ATOM 381 CA HIS A 29 5.388 5.739 0.339 1.00 0.00 C ATOM 382 C HIS A 29 5.406 4.740 1.492 1.00 0.00 C ATOM 383 O HIS A 29 5.414 3.528 1.275 1.00 0.00 O ATOM 384 CB HIS A 29 6.747 6.432 0.229 1.00 0.00 C ATOM 385 CG HIS A 29 7.082 6.875 -1.162 1.00 0.00 C ATOM 386 ND1 HIS A 29 7.762 8.042 -1.437 1.00 0.00 N ATOM 387 CD2 HIS A 29 6.829 6.298 -2.360 1.00 0.00 C ATOM 388 CE1 HIS A 29 7.911 8.165 -2.744 1.00 0.00 C ATOM 389 NE2 HIS A 29 7.354 7.119 -3.327 1.00 0.00 N ATOM 0 H HIS A 29 4.630 7.693 0.401 1.00 0.00 H new ATOM 0 HA HIS A 29 5.188 5.197 -0.585 1.00 0.00 H new ATOM 0 HB2 HIS A 29 6.758 7.298 0.890 1.00 0.00 H new ATOM 0 HB3 HIS A 29 7.522 5.752 0.582 1.00 0.00 H new ATOM 0 HD2 HIS A 29 6.310 5.365 -2.525 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.404 8.982 -3.250 1.00 0.00 H new ATOM 0 HE2 HIS A 29 7.319 6.949 -4.332 1.00 0.00 H new ATOM 397 N ILE A 30 5.412 5.256 2.716 1.00 0.00 N ATOM 398 CA ILE A 30 5.428 4.409 3.902 1.00 0.00 C ATOM 399 C ILE A 30 4.223 3.475 3.927 1.00 0.00 C ATOM 400 O ILE A 30 4.337 2.307 4.300 1.00 0.00 O ATOM 401 CB ILE A 30 5.441 5.248 5.193 1.00 0.00 C ATOM 402 CG1 ILE A 30 6.730 6.065 5.284 1.00 0.00 C ATOM 403 CG2 ILE A 30 5.291 4.348 6.411 1.00 0.00 C ATOM 404 CD1 ILE A 30 6.717 7.094 6.393 1.00 0.00 C ATOM 0 H ILE A 30 5.406 6.257 2.913 1.00 0.00 H new ATOM 0 HA ILE A 30 6.342 3.817 3.855 1.00 0.00 H new ATOM 0 HB ILE A 30 4.597 5.938 5.168 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.570 5.387 5.438 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.898 6.570 4.333 1.00 0.00 H new ATOM 0 HG21 ILE A 30 5.302 4.956 7.316 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.347 3.806 6.349 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.116 3.637 6.442 1.00 0.00 H new ATOM 0 HD11 ILE A 30 7.663 7.636 6.398 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.898 7.795 6.229 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.580 6.594 7.352 1.00 0.00 H new ATOM 416 N HIS A 31 3.068 3.997 3.526 1.00 0.00 N ATOM 417 CA HIS A 31 1.841 3.209 3.500 1.00 0.00 C ATOM 418 C HIS A 31 1.913 2.127 2.426 1.00 0.00 C ATOM 419 O HIS A 31 1.391 1.027 2.605 1.00 0.00 O ATOM 420 CB HIS A 31 0.635 4.114 3.248 1.00 0.00 C ATOM 421 CG HIS A 31 -0.657 3.367 3.116 1.00 0.00 C ATOM 422 ND1 HIS A 31 -1.324 2.821 4.192 1.00 0.00 N ATOM 423 CD2 HIS A 31 -1.405 3.079 2.025 1.00 0.00 C ATOM 424 CE1 HIS A 31 -2.426 2.227 3.768 1.00 0.00 C ATOM 425 NE2 HIS A 31 -2.499 2.370 2.457 1.00 0.00 N ATOM 0 H HIS A 31 2.956 4.962 3.215 1.00 0.00 H new ATOM 0 HA HIS A 31 1.727 2.726 4.471 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.550 4.829 4.067 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.807 4.690 2.339 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.015 2.868 5.163 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.183 3.355 1.005 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.145 1.712 4.388 1.00 0.00 H new ATOM 433 N GLN A 32 2.561 2.449 1.311 1.00 0.00 N ATOM 434 CA GLN A 32 2.699 1.504 0.209 1.00 0.00 C ATOM 435 C GLN A 32 3.443 0.250 0.657 1.00 0.00 C ATOM 436 O GLN A 32 3.266 -0.825 0.083 1.00 0.00 O ATOM 437 CB GLN A 32 3.436 2.158 -0.961 1.00 0.00 C ATOM 438 CG GLN A 32 2.513 2.852 -1.949 1.00 0.00 C ATOM 439 CD GLN A 32 2.007 1.919 -3.031 1.00 0.00 C ATOM 440 OE1 GLN A 32 2.775 1.454 -3.875 1.00 0.00 O ATOM 441 NE2 GLN A 32 0.709 1.639 -3.013 1.00 0.00 N ATOM 0 H GLN A 32 2.998 3.356 1.147 1.00 0.00 H new ATOM 0 HA GLN A 32 1.700 1.214 -0.116 1.00 0.00 H new ATOM 0 HB2 GLN A 32 4.149 2.884 -0.570 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.012 1.397 -1.487 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.663 3.274 -1.412 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.043 3.685 -2.412 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.109 2.046 -2.295 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.312 1.017 -3.717 1.00 0.00 H new ATOM 450 N GLN A 33 4.274 0.396 1.684 1.00 0.00 N ATOM 451 CA GLN A 33 5.045 -0.726 2.207 1.00 0.00 C ATOM 452 C GLN A 33 4.225 -1.529 3.211 1.00 0.00 C ATOM 453 O GLN A 33 4.760 -2.369 3.934 1.00 0.00 O ATOM 454 CB GLN A 33 6.331 -0.225 2.865 1.00 0.00 C ATOM 455 CG GLN A 33 7.324 0.375 1.883 1.00 0.00 C ATOM 456 CD GLN A 33 7.462 -0.448 0.617 1.00 0.00 C ATOM 457 OE1 GLN A 33 8.238 -1.403 0.565 1.00 0.00 O ATOM 458 NE2 GLN A 33 6.709 -0.081 -0.413 1.00 0.00 N ATOM 0 H GLN A 33 4.431 1.279 2.170 1.00 0.00 H new ATOM 0 HA GLN A 33 5.303 -1.378 1.372 1.00 0.00 H new ATOM 0 HB2 GLN A 33 6.077 0.524 3.615 1.00 0.00 H new ATOM 0 HB3 GLN A 33 6.807 -1.053 3.390 1.00 0.00 H new ATOM 0 HG2 GLN A 33 7.007 1.385 1.623 1.00 0.00 H new ATOM 0 HG3 GLN A 33 8.298 0.461 2.364 1.00 0.00 H new ATOM 0 HE21 GLN A 33 6.080 0.717 -0.326 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.760 -0.597 -1.291 1.00 0.00 H new ATOM 467 N SER A 34 2.923 -1.265 3.251 1.00 0.00 N ATOM 468 CA SER A 34 2.029 -1.960 4.170 1.00 0.00 C ATOM 469 C SER A 34 1.332 -3.124 3.473 1.00 0.00 C ATOM 470 O SER A 34 1.092 -4.170 4.076 1.00 0.00 O ATOM 471 CB SER A 34 0.988 -0.990 4.733 1.00 0.00 C ATOM 472 OG SER A 34 1.600 0.010 5.528 1.00 0.00 O ATOM 0 H SER A 34 2.463 -0.574 2.657 1.00 0.00 H new ATOM 0 HA SER A 34 2.627 -2.356 4.991 1.00 0.00 H new ATOM 0 HB2 SER A 34 0.441 -0.523 3.914 1.00 0.00 H new ATOM 0 HB3 SER A 34 0.260 -1.539 5.330 1.00 0.00 H new ATOM 0 HG SER A 34 0.914 0.618 5.874 1.00 0.00 H new ATOM 478 N HIS A 35 1.008 -2.934 2.198 1.00 0.00 N ATOM 479 CA HIS A 35 0.338 -3.968 1.417 1.00 0.00 C ATOM 480 C HIS A 35 1.355 -4.906 0.772 1.00 0.00 C ATOM 481 O HIS A 35 1.427 -5.014 -0.453 1.00 0.00 O ATOM 482 CB HIS A 35 -0.542 -3.334 0.340 1.00 0.00 C ATOM 483 CG HIS A 35 -1.470 -2.283 0.867 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.526 -2.565 1.709 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.496 -0.945 0.670 1.00 0.00 C ATOM 486 CE1 HIS A 35 -3.161 -1.446 2.005 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.556 -0.447 1.387 1.00 0.00 N ATOM 0 H HIS A 35 1.198 -2.074 1.684 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.290 -4.549 2.093 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.096 -2.893 -0.426 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.128 -4.115 -0.145 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.810 -0.374 0.062 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.028 -1.361 2.644 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.831 0.534 1.435 1.00 0.00 H new