USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 214 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 MET CE :methyl -154:sc= -0.545 (180deg=-1.59!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.069 X(o=-0.069,f=-0.2) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 38:sc= 1.2 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N ASP A 9 53.935 7.832 1.143 1.00 0.00 N ATOM 110 CA ASP A 9 53.026 6.978 0.382 1.00 0.00 C ATOM 111 C ASP A 9 53.606 5.596 0.174 1.00 0.00 C ATOM 112 O ASP A 9 53.228 4.882 -0.754 1.00 0.00 O ATOM 113 CB ASP A 9 52.675 7.618 -0.963 1.00 0.00 C ATOM 114 CG ASP A 9 52.050 8.991 -0.804 1.00 0.00 C ATOM 115 OD1 ASP A 9 51.485 9.264 0.276 1.00 0.00 O ATOM 116 OD2 ASP A 9 52.123 9.791 -1.761 1.00 0.00 O ATOM 0 HA ASP A 9 52.112 6.873 0.966 1.00 0.00 H new ATOM 0 HB2 ASP A 9 53.577 7.700 -1.570 1.00 0.00 H new ATOM 0 HB3 ASP A 9 51.986 6.968 -1.503 1.00 0.00 H new ATOM 121 N LEU A 10 54.480 5.203 1.078 1.00 0.00 N ATOM 122 CA LEU A 10 55.065 3.884 1.040 1.00 0.00 C ATOM 123 C LEU A 10 54.892 3.230 2.392 1.00 0.00 C ATOM 124 O LEU A 10 55.503 2.204 2.696 1.00 0.00 O ATOM 125 CB LEU A 10 56.533 3.920 0.635 1.00 0.00 C ATOM 126 CG LEU A 10 57.396 4.983 1.323 1.00 0.00 C ATOM 127 CD1 LEU A 10 57.126 6.357 0.729 1.00 0.00 C ATOM 128 CD2 LEU A 10 57.161 4.989 2.826 1.00 0.00 C ATOM 0 H LEU A 10 54.801 5.785 1.852 1.00 0.00 H new ATOM 0 HA LEU A 10 54.549 3.298 0.280 1.00 0.00 H new ATOM 0 HB2 LEU A 10 56.969 2.941 0.836 1.00 0.00 H new ATOM 0 HB3 LEU A 10 56.588 4.078 -0.442 1.00 0.00 H new ATOM 0 HG LEU A 10 58.443 4.733 1.149 1.00 0.00 H new ATOM 0 HD11 LEU A 10 57.748 7.099 1.230 1.00 0.00 H new ATOM 0 HD12 LEU A 10 57.361 6.346 -0.335 1.00 0.00 H new ATOM 0 HD13 LEU A 10 56.075 6.612 0.866 1.00 0.00 H new ATOM 0 HD21 LEU A 10 57.786 5.753 3.289 1.00 0.00 H new ATOM 0 HD22 LEU A 10 56.112 5.206 3.029 1.00 0.00 H new ATOM 0 HD23 LEU A 10 57.416 4.013 3.238 1.00 0.00 H new ATOM 140 N SER A 11 54.039 3.845 3.194 1.00 0.00 N ATOM 141 CA SER A 11 53.741 3.366 4.519 1.00 0.00 C ATOM 142 C SER A 11 52.248 3.100 4.647 1.00 0.00 C ATOM 143 O SER A 11 51.813 2.249 5.423 1.00 0.00 O ATOM 144 CB SER A 11 54.182 4.400 5.551 1.00 0.00 C ATOM 145 OG SER A 11 53.502 4.227 6.782 1.00 0.00 O ATOM 0 H SER A 11 53.535 4.694 2.936 1.00 0.00 H new ATOM 0 HA SER A 11 54.281 2.436 4.697 1.00 0.00 H new ATOM 0 HB2 SER A 11 55.257 4.318 5.713 1.00 0.00 H new ATOM 0 HB3 SER A 11 53.993 5.402 5.167 1.00 0.00 H new ATOM 0 HG SER A 11 53.807 4.903 7.422 1.00 0.00 H new ATOM 150 N LYS A 12 51.475 3.858 3.883 1.00 0.00 N ATOM 151 CA LYS A 12 50.034 3.750 3.890 1.00 0.00 C ATOM 152 C LYS A 12 49.478 3.539 2.500 1.00 0.00 C ATOM 153 O LYS A 12 48.302 3.224 2.331 1.00 0.00 O ATOM 154 CB LYS A 12 49.470 5.033 4.439 1.00 0.00 C ATOM 155 CG LYS A 12 49.493 5.071 5.940 1.00 0.00 C ATOM 156 CD LYS A 12 49.924 6.432 6.460 1.00 0.00 C ATOM 157 CE LYS A 12 48.865 7.492 6.201 1.00 0.00 C ATOM 158 NZ LYS A 12 47.762 7.427 7.197 1.00 0.00 N ATOM 0 H LYS A 12 51.836 4.565 3.242 1.00 0.00 H new ATOM 0 HA LYS A 12 49.756 2.891 4.500 1.00 0.00 H new ATOM 0 HB2 LYS A 12 50.041 5.875 4.048 1.00 0.00 H new ATOM 0 HB3 LYS A 12 48.444 5.155 4.091 1.00 0.00 H new ATOM 0 HG2 LYS A 12 48.502 4.831 6.326 1.00 0.00 H new ATOM 0 HG3 LYS A 12 50.174 4.306 6.313 1.00 0.00 H new ATOM 0 HD2 LYS A 12 50.121 6.367 7.530 1.00 0.00 H new ATOM 0 HD3 LYS A 12 50.858 6.726 5.981 1.00 0.00 H new ATOM 0 HE2 LYS A 12 49.325 8.480 6.232 1.00 0.00 H new ATOM 0 HE3 LYS A 12 48.458 7.361 5.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 47.060 8.165 6.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 47.307 6.493 7.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 48.147 7.577 8.151 1.00 0.00 H new ATOM 172 N GLN A 13 50.317 3.755 1.510 1.00 0.00 N ATOM 173 CA GLN A 13 49.899 3.623 0.125 1.00 0.00 C ATOM 174 C GLN A 13 50.684 2.548 -0.597 1.00 0.00 C ATOM 175 O GLN A 13 50.116 1.783 -1.379 1.00 0.00 O ATOM 176 CB GLN A 13 50.058 4.954 -0.588 1.00 0.00 C ATOM 177 CG GLN A 13 49.601 4.934 -2.036 1.00 0.00 C ATOM 178 CD GLN A 13 48.204 5.499 -2.213 1.00 0.00 C ATOM 179 OE1 GLN A 13 47.211 4.815 -1.968 1.00 0.00 O ATOM 180 NE2 GLN A 13 48.123 6.753 -2.640 1.00 0.00 N ATOM 0 H GLN A 13 51.293 4.023 1.635 1.00 0.00 H new ATOM 0 HA GLN A 13 48.850 3.326 0.117 1.00 0.00 H new ATOM 0 HB2 GLN A 13 49.492 5.714 -0.049 1.00 0.00 H new ATOM 0 HB3 GLN A 13 51.106 5.252 -0.552 1.00 0.00 H new ATOM 0 HG2 GLN A 13 50.301 5.509 -2.642 1.00 0.00 H new ATOM 0 HG3 GLN A 13 49.625 3.909 -2.407 1.00 0.00 H new ATOM 0 HE21 GLN A 13 48.974 7.283 -2.831 1.00 0.00 H new ATOM 0 HE22 GLN A 13 47.210 7.187 -2.777 1.00 0.00 H new ATOM 189 N MET A 14 51.975 2.446 -0.307 1.00 0.00 N ATOM 190 CA MET A 14 52.772 1.399 -0.929 1.00 0.00 C ATOM 191 C MET A 14 52.982 0.309 0.101 1.00 0.00 C ATOM 192 O MET A 14 53.247 -0.843 -0.233 1.00 0.00 O ATOM 193 CB MET A 14 54.097 1.925 -1.499 1.00 0.00 C ATOM 194 CG MET A 14 55.329 1.336 -0.839 1.00 0.00 C ATOM 195 SD MET A 14 56.853 1.759 -1.702 1.00 0.00 S ATOM 196 CE MET A 14 56.452 1.247 -3.372 1.00 0.00 C ATOM 0 H MET A 14 52.480 3.056 0.336 1.00 0.00 H new ATOM 0 HA MET A 14 52.240 0.998 -1.792 1.00 0.00 H new ATOM 0 HB2 MET A 14 54.132 1.711 -2.567 1.00 0.00 H new ATOM 0 HB3 MET A 14 54.122 3.009 -1.391 1.00 0.00 H new ATOM 0 HG2 MET A 14 55.389 1.691 0.190 1.00 0.00 H new ATOM 0 HG3 MET A 14 55.230 0.251 -0.797 1.00 0.00 H new ATOM 0 HE1 MET A 14 57.369 1.004 -3.908 1.00 0.00 H new ATOM 0 HE2 MET A 14 55.808 0.368 -3.338 1.00 0.00 H new ATOM 0 HE3 MET A 14 55.935 2.057 -3.886 1.00 0.00 H new ATOM 206 N GLU A 15 52.798 0.679 1.363 1.00 0.00 N ATOM 207 CA GLU A 15 52.892 -0.271 2.434 1.00 0.00 C ATOM 208 C GLU A 15 51.516 -0.881 2.614 1.00 0.00 C ATOM 209 O GLU A 15 51.390 -2.069 2.898 1.00 0.00 O ATOM 210 CB GLU A 15 53.366 0.381 3.723 1.00 0.00 C ATOM 211 CG GLU A 15 54.575 -0.306 4.334 1.00 0.00 C ATOM 212 CD GLU A 15 54.992 0.304 5.655 1.00 0.00 C ATOM 213 OE1 GLU A 15 54.134 0.418 6.555 1.00 0.00 O ATOM 214 OE2 GLU A 15 56.179 0.669 5.793 1.00 0.00 O ATOM 0 H GLU A 15 52.584 1.632 1.656 1.00 0.00 H new ATOM 0 HA GLU A 15 53.628 -1.037 2.189 1.00 0.00 H new ATOM 0 HB2 GLU A 15 53.611 1.425 3.526 1.00 0.00 H new ATOM 0 HB3 GLU A 15 52.550 0.376 4.446 1.00 0.00 H new ATOM 0 HG2 GLU A 15 54.351 -1.362 4.482 1.00 0.00 H new ATOM 0 HG3 GLU A 15 55.409 -0.252 3.635 1.00 0.00 H new ATOM 221 N GLU A 16 50.462 -0.063 2.397 1.00 0.00 N ATOM 222 CA GLU A 16 49.102 -0.582 2.491 1.00 0.00 C ATOM 223 C GLU A 16 49.019 -1.852 1.654 1.00 0.00 C ATOM 224 O GLU A 16 48.388 -2.837 2.038 1.00 0.00 O ATOM 225 CB GLU A 16 48.090 0.453 2.001 1.00 0.00 C ATOM 226 CG GLU A 16 47.075 0.839 3.063 1.00 0.00 C ATOM 227 CD GLU A 16 46.013 1.787 2.543 1.00 0.00 C ATOM 228 OE1 GLU A 16 46.173 2.302 1.417 1.00 0.00 O ATOM 229 OE2 GLU A 16 45.018 2.016 3.264 1.00 0.00 O ATOM 0 H GLU A 16 50.533 0.927 2.163 1.00 0.00 H new ATOM 0 HA GLU A 16 48.862 -0.804 3.531 1.00 0.00 H new ATOM 0 HB2 GLU A 16 48.622 1.346 1.673 1.00 0.00 H new ATOM 0 HB3 GLU A 16 47.565 0.057 1.132 1.00 0.00 H new ATOM 0 HG2 GLU A 16 46.595 -0.062 3.445 1.00 0.00 H new ATOM 0 HG3 GLU A 16 47.593 1.305 3.901 1.00 0.00 H new ATOM 236 N GLU A 17 49.725 -1.818 0.527 1.00 0.00 N ATOM 237 CA GLU A 17 49.823 -2.946 -0.376 1.00 0.00 C ATOM 238 C GLU A 17 51.031 -3.786 0.026 1.00 0.00 C ATOM 239 O GLU A 17 51.006 -5.015 -0.042 1.00 0.00 O ATOM 240 CB GLU A 17 49.974 -2.447 -1.811 1.00 0.00 C ATOM 241 CG GLU A 17 51.419 -2.274 -2.240 1.00 0.00 C ATOM 242 CD GLU A 17 51.563 -1.496 -3.534 1.00 0.00 C ATOM 243 OE1 GLU A 17 50.599 -0.798 -3.917 1.00 0.00 O ATOM 244 OE2 GLU A 17 52.637 -1.585 -4.162 1.00 0.00 O ATOM 0 H GLU A 17 50.247 -0.998 0.218 1.00 0.00 H new ATOM 0 HA GLU A 17 48.920 -3.554 -0.318 1.00 0.00 H new ATOM 0 HB2 GLU A 17 49.484 -3.149 -2.485 1.00 0.00 H new ATOM 0 HB3 GLU A 17 49.456 -1.493 -1.913 1.00 0.00 H new ATOM 0 HG2 GLU A 17 51.968 -1.760 -1.451 1.00 0.00 H new ATOM 0 HG3 GLU A 17 51.877 -3.256 -2.360 1.00 0.00 H new ATOM 261 N VAL A 19 52.031 -4.493 2.807 1.00 0.00 N ATOM 262 CA VAL A 19 51.589 -5.417 3.837 1.00 0.00 C ATOM 263 C VAL A 19 50.837 -6.570 3.189 1.00 0.00 C ATOM 264 O VAL A 19 50.924 -7.712 3.629 1.00 0.00 O ATOM 265 CB VAL A 19 50.674 -4.715 4.858 1.00 0.00 C ATOM 266 CG1 VAL A 19 50.205 -5.689 5.927 1.00 0.00 C ATOM 267 CG2 VAL A 19 51.397 -3.541 5.492 1.00 0.00 C ATOM 0 HA VAL A 19 52.466 -5.791 4.365 1.00 0.00 H new ATOM 0 HB VAL A 19 49.796 -4.343 4.330 1.00 0.00 H new ATOM 0 HG11 VAL A 19 49.561 -5.169 6.636 1.00 0.00 H new ATOM 0 HG12 VAL A 19 49.649 -6.502 5.460 1.00 0.00 H new ATOM 0 HG13 VAL A 19 51.069 -6.096 6.453 1.00 0.00 H new ATOM 0 HG21 VAL A 19 50.739 -3.054 6.211 1.00 0.00 H new ATOM 0 HG22 VAL A 19 52.292 -3.897 6.002 1.00 0.00 H new ATOM 0 HG23 VAL A 19 51.680 -2.827 4.718 1.00 0.00 H new ATOM 277 N ARG A 20 50.114 -6.259 2.118 1.00 0.00 N ATOM 278 CA ARG A 20 49.367 -7.273 1.394 1.00 0.00 C ATOM 279 C ARG A 20 50.327 -8.278 0.778 1.00 0.00 C ATOM 280 O ARG A 20 50.048 -9.473 0.744 1.00 0.00 O ATOM 281 CB ARG A 20 48.499 -6.633 0.304 1.00 0.00 C ATOM 282 CG ARG A 20 47.450 -5.674 0.845 1.00 0.00 C ATOM 283 CD ARG A 20 46.078 -6.324 0.913 1.00 0.00 C ATOM 284 NE ARG A 20 45.685 -6.639 2.284 1.00 0.00 N ATOM 285 CZ ARG A 20 45.191 -5.745 3.137 1.00 0.00 C ATOM 286 NH1 ARG A 20 45.027 -4.482 2.765 1.00 0.00 N ATOM 287 NH2 ARG A 20 44.860 -6.115 4.367 1.00 0.00 N ATOM 0 H ARG A 20 50.032 -5.317 1.736 1.00 0.00 H new ATOM 0 HA ARG A 20 48.710 -7.788 2.094 1.00 0.00 H new ATOM 0 HB2 ARG A 20 49.143 -6.098 -0.394 1.00 0.00 H new ATOM 0 HB3 ARG A 20 48.002 -7.421 -0.262 1.00 0.00 H new ATOM 0 HG2 ARG A 20 47.743 -5.337 1.839 1.00 0.00 H new ATOM 0 HG3 ARG A 20 47.403 -4.790 0.210 1.00 0.00 H new ATOM 0 HD2 ARG A 20 45.339 -5.657 0.469 1.00 0.00 H new ATOM 0 HD3 ARG A 20 46.081 -7.238 0.318 1.00 0.00 H new ATOM 0 HE ARG A 20 45.796 -7.600 2.606 1.00 0.00 H new ATOM 0 HH11 ARG A 20 45.280 -4.192 1.821 1.00 0.00 H new ATOM 0 HH12 ARG A 20 44.648 -3.802 3.423 1.00 0.00 H new ATOM 0 HH21 ARG A 20 44.984 -7.084 4.659 1.00 0.00 H new ATOM 0 HH22 ARG A 20 44.481 -5.430 5.021 1.00 0.00 H new ATOM 301 N LEU A 21 51.471 -7.784 0.303 1.00 0.00 N ATOM 302 CA LEU A 21 52.478 -8.651 -0.296 1.00 0.00 C ATOM 303 C LEU A 21 53.466 -9.124 0.755 1.00 0.00 C ATOM 304 O LEU A 21 54.007 -10.224 0.665 1.00 0.00 O ATOM 305 CB LEU A 21 53.204 -7.922 -1.412 1.00 0.00 C ATOM 306 CG LEU A 21 52.279 -7.229 -2.398 1.00 0.00 C ATOM 307 CD1 LEU A 21 53.088 -6.435 -3.409 1.00 0.00 C ATOM 308 CD2 LEU A 21 51.384 -8.239 -3.096 1.00 0.00 C ATOM 0 H LEU A 21 51.719 -6.795 0.322 1.00 0.00 H new ATOM 0 HA LEU A 21 51.977 -9.523 -0.716 1.00 0.00 H new ATOM 0 HB2 LEU A 21 53.873 -7.181 -0.974 1.00 0.00 H new ATOM 0 HB3 LEU A 21 53.827 -8.634 -1.953 1.00 0.00 H new ATOM 0 HG LEU A 21 51.641 -6.538 -1.848 1.00 0.00 H new ATOM 0 HD11 LEU A 21 52.413 -5.943 -4.110 1.00 0.00 H new ATOM 0 HD12 LEU A 21 53.682 -5.683 -2.890 1.00 0.00 H new ATOM 0 HD13 LEU A 21 53.750 -7.108 -3.954 1.00 0.00 H new ATOM 0 HD21 LEU A 21 50.730 -7.722 -3.798 1.00 0.00 H new ATOM 0 HD22 LEU A 21 51.999 -8.958 -3.637 1.00 0.00 H new ATOM 0 HD23 LEU A 21 50.780 -8.763 -2.355 1.00 0.00 H new ATOM 320 N TYR A 22 53.676 -8.300 1.773 1.00 0.00 N ATOM 321 CA TYR A 22 54.560 -8.651 2.863 1.00 0.00 C ATOM 322 C TYR A 22 53.926 -9.790 3.611 1.00 0.00 C ATOM 323 O TYR A 22 54.549 -10.820 3.870 1.00 0.00 O ATOM 324 CB TYR A 22 54.748 -7.452 3.776 1.00 0.00 C ATOM 325 CG TYR A 22 55.182 -7.804 5.165 1.00 0.00 C ATOM 326 CD1 TYR A 22 56.215 -8.701 5.386 1.00 0.00 C ATOM 327 CD2 TYR A 22 54.550 -7.239 6.252 1.00 0.00 C ATOM 328 CE1 TYR A 22 56.606 -9.024 6.668 1.00 0.00 C ATOM 329 CE2 TYR A 22 54.928 -7.553 7.534 1.00 0.00 C ATOM 330 CZ TYR A 22 55.958 -8.446 7.744 1.00 0.00 C ATOM 331 OH TYR A 22 56.342 -8.764 9.026 1.00 0.00 O ATOM 0 H TYR A 22 53.242 -7.381 1.861 1.00 0.00 H new ATOM 0 HA TYR A 22 55.541 -8.947 2.490 1.00 0.00 H new ATOM 0 HB2 TYR A 22 55.488 -6.785 3.334 1.00 0.00 H new ATOM 0 HB3 TYR A 22 53.810 -6.899 3.829 1.00 0.00 H new ATOM 0 HD1 TYR A 22 56.719 -9.152 4.544 1.00 0.00 H new ATOM 0 HD2 TYR A 22 53.744 -6.538 6.093 1.00 0.00 H new ATOM 0 HE1 TYR A 22 57.413 -9.723 6.831 1.00 0.00 H new ATOM 0 HE2 TYR A 22 54.421 -7.103 8.375 1.00 0.00 H new ATOM 0 HH TYR A 22 55.787 -8.271 9.666 1.00 0.00 H new ATOM 341 N ILE A 23 52.653 -9.610 3.906 1.00 0.00 N ATOM 342 CA ILE A 23 51.898 -10.635 4.565 1.00 0.00 C ATOM 343 C ILE A 23 51.809 -11.826 3.620 1.00 0.00 C ATOM 344 O ILE A 23 51.785 -12.974 4.056 1.00 0.00 O ATOM 345 CB ILE A 23 50.496 -10.141 4.950 1.00 0.00 C ATOM 346 CG1 ILE A 23 50.602 -8.994 5.959 1.00 0.00 C ATOM 347 CG2 ILE A 23 49.679 -11.280 5.519 1.00 0.00 C ATOM 348 CD1 ILE A 23 50.992 -9.435 7.354 1.00 0.00 C ATOM 0 H ILE A 23 52.128 -8.761 3.696 1.00 0.00 H new ATOM 0 HA ILE A 23 52.395 -10.920 5.492 1.00 0.00 H new ATOM 0 HB ILE A 23 49.993 -9.770 4.057 1.00 0.00 H new ATOM 0 HG12 ILE A 23 51.336 -8.273 5.598 1.00 0.00 H new ATOM 0 HG13 ILE A 23 49.644 -8.476 6.007 1.00 0.00 H new ATOM 0 HG21 ILE A 23 48.687 -10.917 5.788 1.00 0.00 H new ATOM 0 HG22 ILE A 23 49.587 -12.070 4.773 1.00 0.00 H new ATOM 0 HG23 ILE A 23 50.174 -11.675 6.406 1.00 0.00 H new ATOM 0 HD11 ILE A 23 51.046 -8.565 8.009 1.00 0.00 H new ATOM 0 HD12 ILE A 23 50.247 -10.132 7.737 1.00 0.00 H new ATOM 0 HD13 ILE A 23 51.965 -9.926 7.322 1.00 0.00 H new ATOM 360 N GLN A 24 51.818 -11.537 2.310 1.00 0.00 N ATOM 361 CA GLN A 24 51.805 -12.590 1.302 1.00 0.00 C ATOM 362 C GLN A 24 53.113 -13.355 1.418 1.00 0.00 C ATOM 363 O GLN A 24 53.133 -14.582 1.504 1.00 0.00 O ATOM 364 CB GLN A 24 51.665 -11.999 -0.100 1.00 0.00 C ATOM 365 CG GLN A 24 51.388 -13.036 -1.173 1.00 0.00 C ATOM 366 CD GLN A 24 49.992 -13.620 -1.077 1.00 0.00 C ATOM 367 OE1 GLN A 24 49.006 -12.892 -0.977 1.00 0.00 O ATOM 368 NE2 GLN A 24 49.901 -14.945 -1.104 1.00 0.00 N ATOM 0 H GLN A 24 51.834 -10.589 1.933 1.00 0.00 H new ATOM 0 HA GLN A 24 50.955 -13.252 1.466 1.00 0.00 H new ATOM 0 HB2 GLN A 24 50.857 -11.267 -0.097 1.00 0.00 H new ATOM 0 HB3 GLN A 24 52.580 -11.463 -0.352 1.00 0.00 H new ATOM 0 HG2 GLN A 24 51.520 -12.581 -2.155 1.00 0.00 H new ATOM 0 HG3 GLN A 24 52.120 -13.840 -1.093 1.00 0.00 H new ATOM 0 HE21 GLN A 24 50.744 -15.513 -1.188 1.00 0.00 H new ATOM 0 HE22 GLN A 24 48.988 -15.395 -1.041 1.00 0.00 H new ATOM 377 N TRP A 25 54.203 -12.595 1.480 1.00 0.00 N ATOM 378 CA TRP A 25 55.530 -13.159 1.660 1.00 0.00 C ATOM 379 C TRP A 25 55.511 -14.042 2.900 1.00 0.00 C ATOM 380 O TRP A 25 56.238 -15.029 2.998 1.00 0.00 O ATOM 381 CB TRP A 25 56.546 -12.029 1.831 1.00 0.00 C ATOM 382 CG TRP A 25 57.895 -12.513 2.242 1.00 0.00 C ATOM 383 CD1 TRP A 25 58.869 -12.997 1.430 1.00 0.00 C ATOM 384 CD2 TRP A 25 58.408 -12.564 3.572 1.00 0.00 C ATOM 385 NE1 TRP A 25 59.963 -13.357 2.175 1.00 0.00 N ATOM 386 CE2 TRP A 25 59.707 -13.095 3.495 1.00 0.00 C ATOM 387 CE3 TRP A 25 57.893 -12.212 4.818 1.00 0.00 C ATOM 388 CZ2 TRP A 25 60.499 -13.281 4.624 1.00 0.00 C ATOM 389 CZ3 TRP A 25 58.679 -12.398 5.936 1.00 0.00 C ATOM 390 CH2 TRP A 25 59.969 -12.926 5.832 1.00 0.00 C ATOM 0 H TRP A 25 54.188 -11.578 1.407 1.00 0.00 H new ATOM 0 HA TRP A 25 55.813 -13.752 0.790 1.00 0.00 H new ATOM 0 HB2 TRP A 25 56.633 -11.482 0.892 1.00 0.00 H new ATOM 0 HB3 TRP A 25 56.176 -11.326 2.577 1.00 0.00 H new ATOM 0 HD1 TRP A 25 58.794 -13.086 0.356 1.00 0.00 H new ATOM 0 HE1 TRP A 25 60.827 -13.755 1.806 1.00 0.00 H new ATOM 0 HE3 TRP A 25 56.898 -11.802 4.907 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 61.495 -13.691 4.548 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 58.291 -12.131 6.908 1.00 0.00 H new ATOM 0 HH2 TRP A 25 60.560 -13.056 6.727 1.00 0.00 H new ATOM 401 N LEU A 26 54.649 -13.662 3.839 1.00 0.00 N ATOM 402 CA LEU A 26 54.482 -14.388 5.087 1.00 0.00 C ATOM 403 C LEU A 26 53.460 -15.510 4.926 1.00 0.00 C ATOM 404 O LEU A 26 53.560 -16.545 5.584 1.00 0.00 O ATOM 405 CB LEU A 26 54.029 -13.429 6.193 1.00 0.00 C ATOM 406 CG LEU A 26 55.142 -12.733 6.981 1.00 0.00 C ATOM 407 CD1 LEU A 26 54.601 -12.203 8.298 1.00 0.00 C ATOM 408 CD2 LEU A 26 56.301 -13.680 7.238 1.00 0.00 C ATOM 0 H LEU A 26 54.048 -12.842 3.753 1.00 0.00 H new ATOM 0 HA LEU A 26 55.441 -14.828 5.360 1.00 0.00 H new ATOM 0 HB2 LEU A 26 53.396 -12.663 5.745 1.00 0.00 H new ATOM 0 HB3 LEU A 26 53.408 -13.985 6.895 1.00 0.00 H new ATOM 0 HG LEU A 26 55.508 -11.898 6.384 1.00 0.00 H new ATOM 0 HD11 LEU A 26 55.402 -11.710 8.849 1.00 0.00 H new ATOM 0 HD12 LEU A 26 53.802 -11.487 8.102 1.00 0.00 H new ATOM 0 HD13 LEU A 26 54.209 -13.030 8.890 1.00 0.00 H new ATOM 0 HD21 LEU A 26 57.078 -13.161 7.799 1.00 0.00 H new ATOM 0 HD22 LEU A 26 55.950 -14.537 7.812 1.00 0.00 H new ATOM 0 HD23 LEU A 26 56.708 -14.023 6.287 1.00 0.00 H new ATOM 420 N LYS A 27 52.476 -15.302 4.051 1.00 0.00 N ATOM 421 CA LYS A 27 51.441 -16.305 3.818 1.00 0.00 C ATOM 422 C LYS A 27 52.064 -17.673 3.560 1.00 0.00 C ATOM 423 O LYS A 27 51.460 -18.708 3.843 1.00 0.00 O ATOM 424 CB LYS A 27 50.554 -15.901 2.638 1.00 0.00 C ATOM 425 CG LYS A 27 49.375 -15.026 3.036 1.00 0.00 C ATOM 426 CD LYS A 27 48.068 -15.554 2.467 1.00 0.00 C ATOM 427 CE LYS A 27 47.266 -16.309 3.516 1.00 0.00 C ATOM 428 NZ LYS A 27 46.035 -15.571 3.912 1.00 0.00 N ATOM 0 H LYS A 27 52.375 -14.453 3.495 1.00 0.00 H new ATOM 0 HA LYS A 27 50.824 -16.367 4.714 1.00 0.00 H new ATOM 0 HB2 LYS A 27 51.159 -15.369 1.904 1.00 0.00 H new ATOM 0 HB3 LYS A 27 50.180 -16.801 2.150 1.00 0.00 H new ATOM 0 HG2 LYS A 27 49.307 -14.979 4.123 1.00 0.00 H new ATOM 0 HG3 LYS A 27 49.541 -14.008 2.683 1.00 0.00 H new ATOM 0 HD2 LYS A 27 47.476 -14.723 2.083 1.00 0.00 H new ATOM 0 HD3 LYS A 27 48.277 -16.213 1.624 1.00 0.00 H new ATOM 0 HE2 LYS A 27 46.992 -17.290 3.127 1.00 0.00 H new ATOM 0 HE3 LYS A 27 47.887 -16.477 4.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 45.517 -16.119 4.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 46.297 -14.645 4.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 45.430 -15.432 3.078 1.00 0.00 H new ATOM 442 N GLU A 28 53.280 -17.666 3.022 1.00 0.00 N ATOM 443 CA GLU A 28 53.992 -18.901 2.728 1.00 0.00 C ATOM 444 C GLU A 28 54.982 -19.238 3.841 1.00 0.00 C ATOM 445 O GLU A 28 55.344 -20.400 4.028 1.00 0.00 O ATOM 446 CB GLU A 28 54.732 -18.786 1.392 1.00 0.00 C ATOM 447 CG GLU A 28 53.960 -18.023 0.327 1.00 0.00 C ATOM 448 CD GLU A 28 54.113 -18.631 -1.053 1.00 0.00 C ATOM 449 OE1 GLU A 28 53.579 -19.739 -1.276 1.00 0.00 O ATOM 450 OE2 GLU A 28 54.767 -18.001 -1.911 1.00 0.00 O ATOM 0 H GLU A 28 53.792 -16.817 2.781 1.00 0.00 H new ATOM 0 HA GLU A 28 53.258 -19.704 2.661 1.00 0.00 H new ATOM 0 HB2 GLU A 28 55.689 -18.291 1.559 1.00 0.00 H new ATOM 0 HB3 GLU A 28 54.951 -19.787 1.021 1.00 0.00 H new ATOM 0 HG2 GLU A 28 52.904 -18.001 0.595 1.00 0.00 H new ATOM 0 HG3 GLU A 28 54.305 -16.989 0.305 1.00 0.00 H new ATOM 457 N GLY A 29 55.427 -18.217 4.570 1.00 0.00 N ATOM 458 CA GLY A 29 56.375 -18.426 5.642 1.00 0.00 C ATOM 459 C GLY A 29 57.638 -17.623 5.429 1.00 0.00 C ATOM 460 O GLY A 29 58.694 -17.971 5.954 1.00 0.00 O ATOM 0 H GLY A 29 55.144 -17.247 4.433 1.00 0.00 H new ATOM 0 HA2 GLY A 29 55.920 -18.145 6.592 1.00 0.00 H new ATOM 0 HA3 GLY A 29 56.623 -19.485 5.708 1.00 0.00 H new ATOM 464 N GLY A 30 57.508 -16.541 4.652 1.00 0.00 N ATOM 465 CA GLY A 30 58.617 -15.648 4.347 1.00 0.00 C ATOM 466 C GLY A 30 59.983 -16.192 4.697 1.00 0.00 C ATOM 467 O GLY A 30 60.720 -16.662 3.830 1.00 0.00 O ATOM 0 H GLY A 30 56.626 -16.265 4.219 1.00 0.00 H new ATOM 0 HA2 GLY A 30 58.596 -15.416 3.282 1.00 0.00 H new ATOM 0 HA3 GLY A 30 58.467 -14.710 4.881 1.00 0.00 H new ATOM 471 N PRO A 31 60.334 -16.126 5.976 1.00 0.00 N ATOM 472 CA PRO A 31 61.624 -16.600 6.477 1.00 0.00 C ATOM 473 C PRO A 31 61.694 -18.123 6.558 1.00 0.00 C ATOM 474 O PRO A 31 61.918 -18.687 7.629 1.00 0.00 O ATOM 475 CB PRO A 31 61.689 -15.982 7.872 1.00 0.00 C ATOM 476 CG PRO A 31 60.264 -15.845 8.288 1.00 0.00 C ATOM 477 CD PRO A 31 59.484 -15.574 7.039 1.00 0.00 C ATOM 0 HA PRO A 31 62.452 -16.319 5.826 1.00 0.00 H new ATOM 0 HB2 PRO A 31 62.244 -16.618 8.562 1.00 0.00 H new ATOM 0 HB3 PRO A 31 62.192 -15.015 7.854 1.00 0.00 H new ATOM 0 HG2 PRO A 31 59.913 -16.754 8.776 1.00 0.00 H new ATOM 0 HG3 PRO A 31 60.145 -15.032 9.004 1.00 0.00 H new ATOM 0 HD2 PRO A 31 58.507 -16.057 7.063 1.00 0.00 H new ATOM 0 HD3 PRO A 31 59.309 -14.507 6.899 1.00 0.00 H new ATOM 485 N SER A 32 61.503 -18.781 5.420 1.00 0.00 N ATOM 486 CA SER A 32 61.547 -20.239 5.365 1.00 0.00 C ATOM 487 C SER A 32 61.345 -20.736 3.937 1.00 0.00 C ATOM 488 O SER A 32 62.012 -21.669 3.494 1.00 0.00 O ATOM 489 CB SER A 32 60.479 -20.837 6.282 1.00 0.00 C ATOM 490 OG SER A 32 60.991 -21.060 7.584 1.00 0.00 O ATOM 0 H SER A 32 61.317 -18.330 4.524 1.00 0.00 H new ATOM 0 HA SER A 32 62.531 -20.561 5.706 1.00 0.00 H new ATOM 0 HB2 SER A 32 59.623 -20.165 6.335 1.00 0.00 H new ATOM 0 HB3 SER A 32 60.120 -21.777 5.863 1.00 0.00 H new ATOM 0 HG SER A 32 61.591 -20.325 7.830 1.00 0.00 H new ATOM 496 N SER A 33 60.416 -20.106 3.223 1.00 0.00 N ATOM 497 CA SER A 33 60.126 -20.484 1.845 1.00 0.00 C ATOM 498 C SER A 33 61.371 -20.362 0.972 1.00 0.00 C ATOM 499 O SER A 33 61.580 -21.158 0.056 1.00 0.00 O ATOM 500 CB SER A 33 59.006 -19.608 1.278 1.00 0.00 C ATOM 501 OG SER A 33 58.425 -20.202 0.131 1.00 0.00 O ATOM 0 H SER A 33 59.852 -19.333 3.576 1.00 0.00 H new ATOM 0 HA SER A 33 59.802 -21.525 1.842 1.00 0.00 H new ATOM 0 HB2 SER A 33 58.241 -19.454 2.039 1.00 0.00 H new ATOM 0 HB3 SER A 33 59.403 -18.626 1.021 1.00 0.00 H new ATOM 0 HG SER A 33 57.712 -19.624 -0.211 1.00 0.00 H new ATOM 507 N GLY A 34 62.195 -19.361 1.262 1.00 0.00 N ATOM 508 CA GLY A 34 63.409 -19.154 0.496 1.00 0.00 C ATOM 509 C GLY A 34 63.318 -17.946 -0.415 1.00 0.00 C ATOM 510 O GLY A 34 63.490 -18.063 -1.629 1.00 0.00 O ATOM 0 H GLY A 34 62.043 -18.689 2.014 1.00 0.00 H new ATOM 0 HA2 GLY A 34 64.249 -19.028 1.179 1.00 0.00 H new ATOM 0 HA3 GLY A 34 63.614 -20.042 -0.102 1.00 0.00 H new ATOM 514 N ARG A 35 63.049 -16.784 0.170 1.00 0.00 N ATOM 515 CA ARG A 35 62.934 -15.550 -0.599 1.00 0.00 C ATOM 516 C ARG A 35 63.224 -14.334 0.277 1.00 0.00 C ATOM 517 O ARG A 35 62.996 -14.358 1.486 1.00 0.00 O ATOM 518 CB ARG A 35 61.541 -15.431 -1.211 1.00 0.00 C ATOM 519 CG ARG A 35 60.422 -15.555 -0.194 1.00 0.00 C ATOM 520 CD ARG A 35 59.339 -16.516 -0.659 1.00 0.00 C ATOM 521 NE ARG A 35 58.898 -16.232 -2.025 1.00 0.00 N ATOM 522 CZ ARG A 35 59.318 -16.898 -3.101 1.00 0.00 C ATOM 523 NH1 ARG A 35 60.199 -17.886 -2.986 1.00 0.00 N ATOM 524 NH2 ARG A 35 58.855 -16.573 -4.300 1.00 0.00 N ATOM 0 H ARG A 35 62.907 -16.671 1.174 1.00 0.00 H new ATOM 0 HA ARG A 35 63.672 -15.583 -1.401 1.00 0.00 H new ATOM 0 HB2 ARG A 35 61.456 -14.470 -1.718 1.00 0.00 H new ATOM 0 HB3 ARG A 35 61.419 -16.204 -1.970 1.00 0.00 H new ATOM 0 HG2 ARG A 35 60.831 -15.900 0.756 1.00 0.00 H new ATOM 0 HG3 ARG A 35 59.984 -14.573 -0.014 1.00 0.00 H new ATOM 0 HD2 ARG A 35 59.715 -17.538 -0.605 1.00 0.00 H new ATOM 0 HD3 ARG A 35 58.486 -16.454 0.017 1.00 0.00 H new ATOM 0 HE ARG A 35 58.227 -15.477 -2.163 1.00 0.00 H new ATOM 0 HH11 ARG A 35 60.561 -18.142 -2.067 1.00 0.00 H new ATOM 0 HH12 ARG A 35 60.513 -18.388 -3.816 1.00 0.00 H new ATOM 0 HH21 ARG A 35 58.179 -15.815 -4.398 1.00 0.00 H new ATOM 0 HH22 ARG A 35 59.175 -17.081 -5.125 1.00 0.00 H new ATOM 538 N PRO A 36 63.735 -13.248 -0.329 1.00 0.00 N ATOM 539 CA PRO A 36 64.056 -12.017 0.394 1.00 0.00 C ATOM 540 C PRO A 36 62.810 -11.185 0.696 1.00 0.00 C ATOM 541 O PRO A 36 62.229 -10.577 -0.202 1.00 0.00 O ATOM 542 CB PRO A 36 64.963 -11.277 -0.584 1.00 0.00 C ATOM 543 CG PRO A 36 64.477 -11.702 -1.923 1.00 0.00 C ATOM 544 CD PRO A 36 64.035 -13.134 -1.770 1.00 0.00 C ATOM 0 HA PRO A 36 64.512 -12.212 1.365 1.00 0.00 H new ATOM 0 HB2 PRO A 36 64.888 -10.197 -0.457 1.00 0.00 H new ATOM 0 HB3 PRO A 36 66.010 -11.544 -0.437 1.00 0.00 H new ATOM 0 HG2 PRO A 36 63.652 -11.073 -2.256 1.00 0.00 H new ATOM 0 HG3 PRO A 36 65.266 -11.615 -2.670 1.00 0.00 H new ATOM 0 HD2 PRO A 36 63.159 -13.351 -2.381 1.00 0.00 H new ATOM 0 HD3 PRO A 36 64.817 -13.830 -2.074 1.00 0.00 H new