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=0.15) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 GLN :FLIP amide:sc= -0.636 F(o=-1.5,f=-0.64) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N ASP A 9 53.397 8.002 1.588 1.00 0.00 N ATOM 110 CA ASP A 9 52.534 7.088 0.845 1.00 0.00 C ATOM 111 C ASP A 9 53.200 5.744 0.666 1.00 0.00 C ATOM 112 O ASP A 9 52.903 5.008 -0.274 1.00 0.00 O ATOM 113 CB ASP A 9 52.152 7.682 -0.511 1.00 0.00 C ATOM 114 CG ASP A 9 51.513 9.050 -0.384 1.00 0.00 C ATOM 115 OD1 ASP A 9 50.667 9.231 0.518 1.00 0.00 O ATOM 116 OD2 ASP A 9 51.857 9.943 -1.187 1.00 0.00 O ATOM 0 HA ASP A 9 51.622 6.943 1.424 1.00 0.00 H new ATOM 0 HB2 ASP A 9 53.042 7.757 -1.136 1.00 0.00 H new ATOM 0 HB3 ASP A 9 51.462 7.008 -1.018 1.00 0.00 H new ATOM 121 N LEU A 10 54.064 5.406 1.604 1.00 0.00 N ATOM 122 CA LEU A 10 54.727 4.122 1.585 1.00 0.00 C ATOM 123 C LEU A 10 54.493 3.413 2.900 1.00 0.00 C ATOM 124 O LEU A 10 55.135 2.410 3.213 1.00 0.00 O ATOM 125 CB LEU A 10 56.216 4.256 1.300 1.00 0.00 C ATOM 126 CG LEU A 10 56.958 5.332 2.101 1.00 0.00 C ATOM 127 CD1 LEU A 10 56.550 6.723 1.637 1.00 0.00 C ATOM 128 CD2 LEU A 10 56.704 5.169 3.593 1.00 0.00 C ATOM 0 H LEU A 10 54.321 6.005 2.388 1.00 0.00 H new ATOM 0 HA LEU A 10 54.302 3.530 0.774 1.00 0.00 H new ATOM 0 HB2 LEU A 10 56.691 3.294 1.494 1.00 0.00 H new ATOM 0 HB3 LEU A 10 56.345 4.467 0.239 1.00 0.00 H new ATOM 0 HG LEU A 10 58.026 5.210 1.923 1.00 0.00 H new ATOM 0 HD11 LEU A 10 57.088 7.473 2.218 1.00 0.00 H new ATOM 0 HD12 LEU A 10 56.792 6.840 0.581 1.00 0.00 H new ATOM 0 HD13 LEU A 10 55.477 6.854 1.780 1.00 0.00 H new ATOM 0 HD21 LEU A 10 57.241 5.944 4.140 1.00 0.00 H new ATOM 0 HD22 LEU A 10 55.636 5.258 3.792 1.00 0.00 H new ATOM 0 HD23 LEU A 10 57.053 4.188 3.916 1.00 0.00 H new ATOM 140 N SER A 11 53.553 3.950 3.661 1.00 0.00 N ATOM 141 CA SER A 11 53.193 3.399 4.943 1.00 0.00 C ATOM 142 C SER A 11 51.715 3.053 4.961 1.00 0.00 C ATOM 143 O SER A 11 51.282 2.128 5.647 1.00 0.00 O ATOM 144 CB SER A 11 53.503 4.403 6.045 1.00 0.00 C ATOM 145 OG SER A 11 52.953 3.996 7.284 1.00 0.00 O ATOM 0 H SER A 11 53.022 4.781 3.401 1.00 0.00 H new ATOM 0 HA SER A 11 53.773 2.492 5.115 1.00 0.00 H new ATOM 0 HB2 SER A 11 54.583 4.515 6.144 1.00 0.00 H new ATOM 0 HB3 SER A 11 53.105 5.380 5.772 1.00 0.00 H new ATOM 0 HG SER A 11 53.170 4.659 7.972 1.00 0.00 H new ATOM 150 N LYS A 12 50.950 3.824 4.208 1.00 0.00 N ATOM 151 CA LYS A 12 49.519 3.648 4.119 1.00 0.00 C ATOM 152 C LYS A 12 49.065 3.442 2.694 1.00 0.00 C ATOM 153 O LYS A 12 47.928 3.047 2.442 1.00 0.00 O ATOM 154 CB LYS A 12 48.854 4.885 4.652 1.00 0.00 C ATOM 155 CG LYS A 12 48.783 4.902 6.154 1.00 0.00 C ATOM 156 CD LYS A 12 49.070 6.286 6.713 1.00 0.00 C ATOM 157 CE LYS A 12 47.991 7.282 6.319 1.00 0.00 C ATOM 158 NZ LYS A 12 47.662 8.212 7.434 1.00 0.00 N ATOM 0 H LYS A 12 51.310 4.592 3.641 1.00 0.00 H new ATOM 0 HA LYS A 12 49.249 2.763 4.696 1.00 0.00 H new ATOM 0 HB2 LYS A 12 49.400 5.763 4.308 1.00 0.00 H new ATOM 0 HB3 LYS A 12 47.846 4.956 4.243 1.00 0.00 H new ATOM 0 HG2 LYS A 12 47.793 4.577 6.476 1.00 0.00 H new ATOM 0 HG3 LYS A 12 49.500 4.189 6.561 1.00 0.00 H new ATOM 0 HD2 LYS A 12 49.139 6.233 7.800 1.00 0.00 H new ATOM 0 HD3 LYS A 12 50.037 6.633 6.349 1.00 0.00 H new ATOM 0 HE2 LYS A 12 48.324 7.855 5.454 1.00 0.00 H new ATOM 0 HE3 LYS A 12 47.092 6.744 6.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 46.923 8.875 7.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 47.320 7.667 8.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 48.513 8.744 7.705 1.00 0.00 H new ATOM 172 N GLN A 13 49.941 3.752 1.765 1.00 0.00 N ATOM 173 CA GLN A 13 49.614 3.635 0.356 1.00 0.00 C ATOM 174 C GLN A 13 50.487 2.613 -0.342 1.00 0.00 C ATOM 175 O GLN A 13 49.999 1.838 -1.164 1.00 0.00 O ATOM 176 CB GLN A 13 49.762 4.978 -0.332 1.00 0.00 C ATOM 177 CG GLN A 13 49.201 6.145 0.463 1.00 0.00 C ATOM 178 CD GLN A 13 47.691 6.246 0.366 1.00 0.00 C ATOM 179 OE1 GLN A 13 46.967 5.411 0.910 1.00 0.00 O ATOM 180 NE2 GLN A 13 47.209 7.268 -0.329 1.00 0.00 N ATOM 0 H GLN A 13 50.885 4.087 1.956 1.00 0.00 H new ATOM 0 HA GLN A 13 48.579 3.299 0.291 1.00 0.00 H new ATOM 0 HB2 GLN A 13 50.819 5.160 -0.528 1.00 0.00 H new ATOM 0 HB3 GLN A 13 49.261 4.936 -1.299 1.00 0.00 H new ATOM 0 HG2 GLN A 13 49.488 6.038 1.509 1.00 0.00 H new ATOM 0 HG3 GLN A 13 49.647 7.072 0.104 1.00 0.00 H new ATOM 0 HE21 GLN A 13 47.847 7.936 -0.763 1.00 0.00 H new ATOM 0 HE22 GLN A 13 46.201 7.386 -0.430 1.00 0.00 H new ATOM 189 N MET A 14 51.767 2.578 0.002 1.00 0.00 N ATOM 190 CA MET A 14 52.646 1.589 -0.605 1.00 0.00 C ATOM 191 C MET A 14 52.843 0.473 0.396 1.00 0.00 C ATOM 192 O MET A 14 53.157 -0.659 0.039 1.00 0.00 O ATOM 193 CB MET A 14 53.980 2.187 -1.070 1.00 0.00 C ATOM 194 CG MET A 14 55.189 1.627 -0.347 1.00 0.00 C ATOM 195 SD MET A 14 56.752 2.184 -1.061 1.00 0.00 S ATOM 196 CE MET A 14 56.995 0.954 -2.340 1.00 0.00 C ATOM 0 H MET A 14 52.210 3.202 0.677 1.00 0.00 H new ATOM 0 HA MET A 14 52.183 1.202 -1.512 1.00 0.00 H new ATOM 0 HB2 MET A 14 54.094 2.009 -2.139 1.00 0.00 H new ATOM 0 HB3 MET A 14 53.952 3.267 -0.928 1.00 0.00 H new ATOM 0 HG2 MET A 14 55.148 1.922 0.702 1.00 0.00 H new ATOM 0 HG3 MET A 14 55.150 0.538 -0.374 1.00 0.00 H new ATOM 0 HE1 MET A 14 57.923 1.162 -2.873 1.00 0.00 H new ATOM 0 HE2 MET A 14 57.050 -0.036 -1.887 1.00 0.00 H new ATOM 0 HE3 MET A 14 56.160 0.987 -3.040 1.00 0.00 H new ATOM 206 N GLU A 15 52.594 0.796 1.658 1.00 0.00 N ATOM 207 CA GLU A 15 52.672 -0.186 2.696 1.00 0.00 C ATOM 208 C GLU A 15 51.316 -0.861 2.782 1.00 0.00 C ATOM 209 O GLU A 15 51.228 -2.057 3.048 1.00 0.00 O ATOM 210 CB GLU A 15 53.052 0.434 4.028 1.00 0.00 C ATOM 211 CG GLU A 15 54.263 -0.222 4.672 1.00 0.00 C ATOM 212 CD GLU A 15 54.605 0.377 6.023 1.00 0.00 C ATOM 213 OE1 GLU A 15 53.724 0.384 6.909 1.00 0.00 O ATOM 214 OE2 GLU A 15 55.752 0.842 6.193 1.00 0.00 O ATOM 0 H GLU A 15 52.338 1.732 1.973 1.00 0.00 H new ATOM 0 HA GLU A 15 53.451 -0.912 2.463 1.00 0.00 H new ATOM 0 HB2 GLU A 15 53.256 1.495 3.882 1.00 0.00 H new ATOM 0 HB3 GLU A 15 52.204 0.363 4.709 1.00 0.00 H new ATOM 0 HG2 GLU A 15 54.073 -1.289 4.790 1.00 0.00 H new ATOM 0 HG3 GLU A 15 55.121 -0.122 4.007 1.00 0.00 H new ATOM 221 N GLU A 16 50.238 -0.092 2.507 1.00 0.00 N ATOM 222 CA GLU A 16 48.904 -0.676 2.514 1.00 0.00 C ATOM 223 C GLU A 16 48.921 -1.914 1.625 1.00 0.00 C ATOM 224 O GLU A 16 48.330 -2.944 1.943 1.00 0.00 O ATOM 225 CB GLU A 16 47.863 0.326 2.018 1.00 0.00 C ATOM 226 CG GLU A 16 46.790 0.624 3.050 1.00 0.00 C ATOM 227 CD GLU A 16 45.695 1.527 2.515 1.00 0.00 C ATOM 228 OE1 GLU A 16 45.426 1.476 1.297 1.00 0.00 O ATOM 229 OE2 GLU A 16 45.108 2.286 3.316 1.00 0.00 O ATOM 0 H GLU A 16 50.275 0.903 2.285 1.00 0.00 H new ATOM 0 HA GLU A 16 48.630 -0.949 3.533 1.00 0.00 H new ATOM 0 HB2 GLU A 16 48.363 1.255 1.742 1.00 0.00 H new ATOM 0 HB3 GLU A 16 47.393 -0.063 1.115 1.00 0.00 H new ATOM 0 HG2 GLU A 16 46.349 -0.313 3.389 1.00 0.00 H new ATOM 0 HG3 GLU A 16 47.249 1.094 3.920 1.00 0.00 H new ATOM 236 N GLU A 17 49.669 -1.798 0.529 1.00 0.00 N ATOM 237 CA GLU A 17 49.858 -2.882 -0.409 1.00 0.00 C ATOM 238 C GLU A 17 51.054 -3.711 0.039 1.00 0.00 C ATOM 239 O GLU A 17 51.073 -4.934 -0.093 1.00 0.00 O ATOM 240 CB GLU A 17 50.098 -2.320 -1.808 1.00 0.00 C ATOM 241 CG GLU A 17 51.564 -2.092 -2.120 1.00 0.00 C ATOM 242 CD GLU A 17 51.781 -1.238 -3.352 1.00 0.00 C ATOM 243 OE1 GLU A 17 50.908 -0.396 -3.652 1.00 0.00 O ATOM 244 OE2 GLU A 17 52.822 -1.412 -4.019 1.00 0.00 O ATOM 0 H GLU A 17 50.160 -0.941 0.273 1.00 0.00 H new ATOM 0 HA GLU A 17 48.968 -3.511 -0.438 1.00 0.00 H new ATOM 0 HB2 GLU A 17 49.680 -3.006 -2.544 1.00 0.00 H new ATOM 0 HB3 GLU A 17 49.561 -1.377 -1.910 1.00 0.00 H new ATOM 0 HG2 GLU A 17 52.042 -1.614 -1.265 1.00 0.00 H new ATOM 0 HG3 GLU A 17 52.054 -3.055 -2.262 1.00 0.00 H new ATOM 261 N VAL A 19 51.989 -4.482 2.957 1.00 0.00 N ATOM 262 CA VAL A 19 51.526 -5.462 3.923 1.00 0.00 C ATOM 263 C VAL A 19 50.796 -6.588 3.203 1.00 0.00 C ATOM 264 O VAL A 19 50.830 -7.737 3.631 1.00 0.00 O ATOM 265 CB VAL A 19 50.579 -4.824 4.957 1.00 0.00 C ATOM 266 CG1 VAL A 19 50.180 -5.837 6.018 1.00 0.00 C ATOM 267 CG2 VAL A 19 51.230 -3.608 5.593 1.00 0.00 C ATOM 0 HA VAL A 19 52.397 -5.855 4.448 1.00 0.00 H new ATOM 0 HB VAL A 19 49.675 -4.500 4.441 1.00 0.00 H new ATOM 0 HG11 VAL A 19 49.511 -5.365 6.738 1.00 0.00 H new ATOM 0 HG12 VAL A 19 49.671 -6.677 5.546 1.00 0.00 H new ATOM 0 HG13 VAL A 19 51.072 -6.196 6.532 1.00 0.00 H new ATOM 0 HG21 VAL A 19 50.548 -3.169 6.321 1.00 0.00 H new ATOM 0 HG22 VAL A 19 52.151 -3.908 6.093 1.00 0.00 H new ATOM 0 HG23 VAL A 19 51.459 -2.873 4.822 1.00 0.00 H new ATOM 277 N ARG A 20 50.149 -6.250 2.093 1.00 0.00 N ATOM 278 CA ARG A 20 49.425 -7.239 1.311 1.00 0.00 C ATOM 279 C ARG A 20 50.398 -8.228 0.688 1.00 0.00 C ATOM 280 O ARG A 20 50.121 -9.424 0.625 1.00 0.00 O ATOM 281 CB ARG A 20 48.584 -6.565 0.225 1.00 0.00 C ATOM 282 CG ARG A 20 47.609 -5.533 0.763 1.00 0.00 C ATOM 283 CD ARG A 20 46.239 -6.140 1.014 1.00 0.00 C ATOM 284 NE ARG A 20 45.175 -5.140 0.938 1.00 0.00 N ATOM 285 CZ ARG A 20 44.845 -4.492 -0.177 1.00 0.00 C ATOM 286 NH1 ARG A 20 45.492 -4.736 -1.311 1.00 0.00 N ATOM 287 NH2 ARG A 20 43.868 -3.597 -0.158 1.00 0.00 N ATOM 0 H ARG A 20 50.112 -5.302 1.718 1.00 0.00 H new ATOM 0 HA ARG A 20 48.751 -7.778 1.977 1.00 0.00 H new ATOM 0 HB2 ARG A 20 49.250 -6.084 -0.492 1.00 0.00 H new ATOM 0 HB3 ARG A 20 48.028 -7.329 -0.319 1.00 0.00 H new ATOM 0 HG2 ARG A 20 47.997 -5.113 1.691 1.00 0.00 H new ATOM 0 HG3 ARG A 20 47.519 -4.711 0.053 1.00 0.00 H new ATOM 0 HD2 ARG A 20 46.051 -6.926 0.282 1.00 0.00 H new ATOM 0 HD3 ARG A 20 46.225 -6.610 1.997 1.00 0.00 H new ATOM 0 HE ARG A 20 44.655 -4.926 1.789 1.00 0.00 H new ATOM 0 HH11 ARG A 20 46.246 -5.423 -1.330 1.00 0.00 H new ATOM 0 HH12 ARG A 20 45.235 -4.237 -2.162 1.00 0.00 H new ATOM 0 HH21 ARG A 20 43.369 -3.405 0.711 1.00 0.00 H new ATOM 0 HH22 ARG A 20 43.615 -3.100 -1.012 1.00 0.00 H new ATOM 301 N LEU A 21 51.544 -7.724 0.235 1.00 0.00 N ATOM 302 CA LEU A 21 52.555 -8.586 -0.371 1.00 0.00 C ATOM 303 C LEU A 21 53.555 -9.054 0.672 1.00 0.00 C ATOM 304 O LEU A 21 54.121 -10.141 0.562 1.00 0.00 O ATOM 305 CB LEU A 21 53.258 -7.852 -1.499 1.00 0.00 C ATOM 306 CG LEU A 21 52.306 -7.184 -2.478 1.00 0.00 C ATOM 307 CD1 LEU A 21 53.079 -6.359 -3.489 1.00 0.00 C ATOM 308 CD2 LEU A 21 51.441 -8.221 -3.177 1.00 0.00 C ATOM 0 H LEU A 21 51.794 -6.736 0.275 1.00 0.00 H new ATOM 0 HA LEU A 21 52.062 -9.466 -0.783 1.00 0.00 H new ATOM 0 HB2 LEU A 21 53.918 -7.096 -1.073 1.00 0.00 H new ATOM 0 HB3 LEU A 21 53.889 -8.556 -2.042 1.00 0.00 H new ATOM 0 HG LEU A 21 51.650 -6.516 -1.920 1.00 0.00 H new ATOM 0 HD11 LEU A 21 52.383 -5.888 -4.182 1.00 0.00 H new ATOM 0 HD12 LEU A 21 53.651 -5.590 -2.970 1.00 0.00 H new ATOM 0 HD13 LEU A 21 53.760 -7.006 -4.042 1.00 0.00 H new ATOM 0 HD21 LEU A 21 50.767 -7.723 -3.873 1.00 0.00 H new ATOM 0 HD22 LEU A 21 52.077 -8.917 -3.723 1.00 0.00 H new ATOM 0 HD23 LEU A 21 50.858 -8.768 -2.436 1.00 0.00 H new ATOM 320 N TYR A 22 53.736 -8.246 1.705 1.00 0.00 N ATOM 321 CA TYR A 22 54.622 -8.588 2.791 1.00 0.00 C ATOM 322 C TYR A 22 54.008 -9.744 3.532 1.00 0.00 C ATOM 323 O TYR A 22 54.642 -10.769 3.771 1.00 0.00 O ATOM 324 CB TYR A 22 54.781 -7.391 3.711 1.00 0.00 C ATOM 325 CG TYR A 22 55.296 -7.734 5.072 1.00 0.00 C ATOM 326 CD1 TYR A 22 56.372 -8.590 5.234 1.00 0.00 C ATOM 327 CD2 TYR A 22 54.697 -7.199 6.192 1.00 0.00 C ATOM 328 CE1 TYR A 22 56.838 -8.906 6.491 1.00 0.00 C ATOM 329 CE2 TYR A 22 55.151 -7.503 7.452 1.00 0.00 C ATOM 330 CZ TYR A 22 56.224 -8.358 7.602 1.00 0.00 C ATOM 331 OH TYR A 22 56.685 -8.668 8.862 1.00 0.00 O ATOM 0 H TYR A 22 53.274 -7.343 1.808 1.00 0.00 H new ATOM 0 HA TYR A 22 55.609 -8.864 2.419 1.00 0.00 H new ATOM 0 HB2 TYR A 22 55.460 -6.676 3.246 1.00 0.00 H new ATOM 0 HB3 TYR A 22 53.816 -6.894 3.813 1.00 0.00 H new ATOM 0 HD1 TYR A 22 56.852 -9.015 4.365 1.00 0.00 H new ATOM 0 HD2 TYR A 22 53.857 -6.530 6.077 1.00 0.00 H new ATOM 0 HE1 TYR A 22 57.676 -9.577 6.608 1.00 0.00 H new ATOM 0 HE2 TYR A 22 54.671 -7.076 8.320 1.00 0.00 H new ATOM 0 HH TYR A 22 56.145 -8.200 9.532 1.00 0.00 H new ATOM 341 N ILE A 23 52.734 -9.581 3.843 1.00 0.00 N ATOM 342 CA ILE A 23 51.995 -10.623 4.498 1.00 0.00 C ATOM 343 C ILE A 23 51.916 -11.807 3.545 1.00 0.00 C ATOM 344 O ILE A 23 51.914 -12.958 3.972 1.00 0.00 O ATOM 345 CB ILE A 23 50.588 -10.148 4.892 1.00 0.00 C ATOM 346 CG1 ILE A 23 50.682 -9.031 5.933 1.00 0.00 C ATOM 347 CG2 ILE A 23 49.772 -11.308 5.421 1.00 0.00 C ATOM 348 CD1 ILE A 23 51.086 -9.505 7.312 1.00 0.00 C ATOM 0 H ILE A 23 52.198 -8.735 3.649 1.00 0.00 H new ATOM 0 HA ILE A 23 52.501 -10.910 5.420 1.00 0.00 H new ATOM 0 HB ILE A 23 50.087 -9.753 4.008 1.00 0.00 H new ATOM 0 HG12 ILE A 23 51.403 -8.289 5.590 1.00 0.00 H new ATOM 0 HG13 ILE A 23 49.716 -8.530 6.001 1.00 0.00 H new ATOM 0 HG21 ILE A 23 48.777 -10.957 5.696 1.00 0.00 H new ATOM 0 HG22 ILE A 23 49.686 -12.074 4.650 1.00 0.00 H new ATOM 0 HG23 ILE A 23 50.264 -11.729 6.298 1.00 0.00 H new ATOM 0 HD11 ILE A 23 51.130 -8.654 7.991 1.00 0.00 H new ATOM 0 HD12 ILE A 23 50.354 -10.224 7.679 1.00 0.00 H new ATOM 0 HD13 ILE A 23 52.066 -9.979 7.261 1.00 0.00 H new ATOM 360 N GLN A 24 51.908 -11.507 2.240 1.00 0.00 N ATOM 361 CA GLN A 24 51.902 -12.554 1.225 1.00 0.00 C ATOM 362 C GLN A 24 53.210 -13.315 1.337 1.00 0.00 C ATOM 363 O GLN A 24 53.235 -14.542 1.432 1.00 0.00 O ATOM 364 CB GLN A 24 51.762 -11.957 -0.173 1.00 0.00 C ATOM 365 CG GLN A 24 51.491 -12.993 -1.251 1.00 0.00 C ATOM 366 CD GLN A 24 50.099 -13.585 -1.155 1.00 0.00 C ATOM 367 OE1 GLN A 24 50.023 -14.906 -1.055 1.00 0.00 O flip ATOM 368 NE2 GLN A 24 49.102 -12.862 -1.171 1.00 0.00 N flip ATOM 0 H GLN A 24 51.906 -10.556 1.870 1.00 0.00 H new ATOM 0 HA GLN A 24 51.054 -13.220 1.385 1.00 0.00 H new ATOM 0 HB2 GLN A 24 50.951 -11.228 -0.169 1.00 0.00 H new ATOM 0 HB3 GLN A 24 52.675 -11.416 -0.421 1.00 0.00 H new ATOM 0 HG2 GLN A 24 51.620 -12.534 -2.231 1.00 0.00 H new ATOM 0 HG3 GLN A 24 52.228 -13.793 -1.174 1.00 0.00 H new ATOM 0 HE21 GLN A 24 49.207 -11.850 -1.249 1.00 0.00 H new ATOM 0 HE22 GLN A 24 48.172 -13.275 -1.106 1.00 0.00 H new ATOM 377 N TRP A 25 54.300 -12.551 1.389 1.00 0.00 N ATOM 378 CA TRP A 25 55.630 -13.110 1.564 1.00 0.00 C ATOM 379 C TRP A 25 55.623 -13.992 2.804 1.00 0.00 C ATOM 380 O TRP A 25 56.345 -14.985 2.891 1.00 0.00 O ATOM 381 CB TRP A 25 56.642 -11.977 1.731 1.00 0.00 C ATOM 382 CG TRP A 25 57.996 -12.452 2.133 1.00 0.00 C ATOM 383 CD1 TRP A 25 58.963 -12.945 1.317 1.00 0.00 C ATOM 384 CD2 TRP A 25 58.523 -12.491 3.458 1.00 0.00 C ATOM 385 NE1 TRP A 25 60.066 -13.295 2.054 1.00 0.00 N ATOM 386 CE2 TRP A 25 59.822 -13.018 3.372 1.00 0.00 C ATOM 387 CE3 TRP A 25 58.023 -12.126 4.709 1.00 0.00 C ATOM 388 CZ2 TRP A 25 60.627 -13.192 4.492 1.00 0.00 C ATOM 389 CZ3 TRP A 25 58.821 -12.300 5.818 1.00 0.00 C ATOM 390 CH2 TRP A 25 60.112 -12.826 5.704 1.00 0.00 C ATOM 0 H TRP A 25 54.282 -11.534 1.311 1.00 0.00 H new ATOM 0 HA TRP A 25 55.909 -13.702 0.693 1.00 0.00 H new ATOM 0 HB2 TRP A 25 56.721 -11.428 0.793 1.00 0.00 H new ATOM 0 HB3 TRP A 25 56.273 -11.277 2.480 1.00 0.00 H new ATOM 0 HD1 TRP A 25 58.877 -13.047 0.245 1.00 0.00 H new ATOM 0 HE1 TRP A 25 60.927 -13.696 1.681 1.00 0.00 H new ATOM 0 HE3 TRP A 25 57.029 -11.715 4.806 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 61.623 -13.601 4.407 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 58.444 -12.026 6.792 1.00 0.00 H new ATOM 0 HH2 TRP A 25 60.715 -12.945 6.592 1.00 0.00 H new ATOM 401 N LEU A 26 54.775 -13.608 3.756 1.00 0.00 N ATOM 402 CA LEU A 26 54.626 -14.335 5.002 1.00 0.00 C ATOM 403 C LEU A 26 53.611 -15.465 4.852 1.00 0.00 C ATOM 404 O LEU A 26 53.713 -16.493 5.520 1.00 0.00 O ATOM 405 CB LEU A 26 54.176 -13.380 6.113 1.00 0.00 C ATOM 406 CG LEU A 26 55.294 -12.657 6.871 1.00 0.00 C ATOM 407 CD1 LEU A 26 54.764 -12.098 8.178 1.00 0.00 C ATOM 408 CD2 LEU A 26 56.460 -13.591 7.136 1.00 0.00 C ATOM 0 H LEU A 26 54.176 -12.786 3.680 1.00 0.00 H new ATOM 0 HA LEU A 26 55.591 -14.768 5.264 1.00 0.00 H new ATOM 0 HB2 LEU A 26 53.517 -12.630 5.675 1.00 0.00 H new ATOM 0 HB3 LEU A 26 53.583 -13.945 6.832 1.00 0.00 H new ATOM 0 HG LEU A 26 55.650 -11.834 6.251 1.00 0.00 H new ATOM 0 HD11 LEU A 26 55.568 -11.587 8.708 1.00 0.00 H new ATOM 0 HD12 LEU A 26 53.959 -11.393 7.972 1.00 0.00 H new ATOM 0 HD13 LEU A 26 54.384 -12.913 8.795 1.00 0.00 H new ATOM 0 HD21 LEU A 26 57.241 -13.054 7.675 1.00 0.00 H new ATOM 0 HD22 LEU A 26 56.120 -14.436 7.735 1.00 0.00 H new ATOM 0 HD23 LEU A 26 56.858 -13.954 6.188 1.00 0.00 H new ATOM 420 N LYS A 27 52.628 -15.272 3.970 1.00 0.00 N ATOM 421 CA LYS A 27 51.600 -16.284 3.745 1.00 0.00 C ATOM 422 C LYS A 27 52.234 -17.651 3.507 1.00 0.00 C ATOM 423 O LYS A 27 51.652 -18.685 3.833 1.00 0.00 O ATOM 424 CB LYS A 27 50.721 -15.900 2.551 1.00 0.00 C ATOM 425 CG LYS A 27 49.299 -15.526 2.940 1.00 0.00 C ATOM 426 CD LYS A 27 48.688 -14.552 1.945 1.00 0.00 C ATOM 427 CE LYS A 27 47.213 -14.322 2.227 1.00 0.00 C ATOM 428 NZ LYS A 27 46.775 -12.958 1.819 1.00 0.00 N ATOM 0 H LYS A 27 52.524 -14.429 3.405 1.00 0.00 H new ATOM 0 HA LYS A 27 50.977 -16.339 4.638 1.00 0.00 H new ATOM 0 HB2 LYS A 27 51.179 -15.060 2.028 1.00 0.00 H new ATOM 0 HB3 LYS A 27 50.690 -16.734 1.850 1.00 0.00 H new ATOM 0 HG2 LYS A 27 48.686 -16.426 2.993 1.00 0.00 H new ATOM 0 HG3 LYS A 27 49.298 -15.080 3.935 1.00 0.00 H new ATOM 0 HD2 LYS A 27 49.221 -13.602 1.990 1.00 0.00 H new ATOM 0 HD3 LYS A 27 48.810 -14.939 0.933 1.00 0.00 H new ATOM 0 HE2 LYS A 27 46.621 -15.067 1.695 1.00 0.00 H new ATOM 0 HE3 LYS A 27 47.021 -14.462 3.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 45.763 -12.841 2.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 47.321 -12.246 2.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 46.934 -12.833 0.799 1.00 0.00 H new ATOM 442 N GLU A 28 53.436 -17.642 2.943 1.00 0.00 N ATOM 443 CA GLU A 28 54.159 -18.876 2.665 1.00 0.00 C ATOM 444 C GLU A 28 55.149 -19.191 3.785 1.00 0.00 C ATOM 445 O GLU A 28 55.520 -20.346 3.987 1.00 0.00 O ATOM 446 CB GLU A 28 54.902 -18.769 1.329 1.00 0.00 C ATOM 447 CG GLU A 28 54.135 -18.003 0.260 1.00 0.00 C ATOM 448 CD GLU A 28 54.252 -18.641 -1.110 1.00 0.00 C ATOM 449 OE1 GLU A 28 55.221 -19.397 -1.333 1.00 0.00 O ATOM 450 OE2 GLU A 28 53.372 -18.383 -1.960 1.00 0.00 O ATOM 0 H GLU A 28 53.930 -16.793 2.669 1.00 0.00 H new ATOM 0 HA GLU A 28 53.433 -19.687 2.606 1.00 0.00 H new ATOM 0 HB2 GLU A 28 55.862 -18.280 1.496 1.00 0.00 H new ATOM 0 HB3 GLU A 28 55.116 -19.773 0.961 1.00 0.00 H new ATOM 0 HG2 GLU A 28 53.084 -17.947 0.542 1.00 0.00 H new ATOM 0 HG3 GLU A 28 54.508 -16.980 0.213 1.00 0.00 H new ATOM 457 N GLY A 29 55.581 -18.154 4.502 1.00 0.00 N ATOM 458 CA GLY A 29 56.528 -18.342 5.577 1.00 0.00 C ATOM 459 C GLY A 29 57.786 -17.535 5.353 1.00 0.00 C ATOM 460 O GLY A 29 58.845 -17.872 5.882 1.00 0.00 O ATOM 0 H GLY A 29 55.288 -17.188 4.353 1.00 0.00 H new ATOM 0 HA2 GLY A 29 56.070 -18.050 6.522 1.00 0.00 H new ATOM 0 HA3 GLY A 29 56.782 -19.399 5.659 1.00 0.00 H new ATOM 464 N GLY A 30 57.649 -16.462 4.565 1.00 0.00 N ATOM 465 CA GLY A 30 58.752 -15.568 4.248 1.00 0.00 C ATOM 466 C GLY A 30 60.121 -16.110 4.584 1.00 0.00 C ATOM 467 O GLY A 30 60.847 -16.591 3.716 1.00 0.00 O ATOM 0 H GLY A 30 56.765 -16.195 4.132 1.00 0.00 H new ATOM 0 HA2 GLY A 30 58.719 -15.336 3.183 1.00 0.00 H new ATOM 0 HA3 GLY A 30 58.606 -14.630 4.783 1.00 0.00 H new ATOM 471 N PRO A 31 60.488 -16.031 5.860 1.00 0.00 N ATOM 472 CA PRO A 31 61.780 -16.501 6.353 1.00 0.00 C ATOM 473 C PRO A 31 61.844 -18.022 6.469 1.00 0.00 C ATOM 474 O PRO A 31 62.103 -18.562 7.546 1.00 0.00 O ATOM 475 CB PRO A 31 61.870 -15.852 7.732 1.00 0.00 C ATOM 476 CG PRO A 31 60.450 -15.701 8.167 1.00 0.00 C ATOM 477 CD PRO A 31 59.649 -15.466 6.924 1.00 0.00 C ATOM 0 HA PRO A 31 62.599 -16.240 5.683 1.00 0.00 H new ATOM 0 HB2 PRO A 31 62.434 -16.474 8.427 1.00 0.00 H new ATOM 0 HB3 PRO A 31 62.375 -14.887 7.685 1.00 0.00 H new ATOM 0 HG2 PRO A 31 60.106 -16.595 8.687 1.00 0.00 H new ATOM 0 HG3 PRO A 31 60.343 -14.867 8.861 1.00 0.00 H new ATOM 0 HD2 PRO A 31 58.678 -15.959 6.973 1.00 0.00 H new ATOM 0 HD3 PRO A 31 59.459 -14.405 6.764 1.00 0.00 H new ATOM 485 N SER A 32 61.608 -18.708 5.354 1.00 0.00 N ATOM 486 CA SER A 32 61.639 -20.169 5.335 1.00 0.00 C ATOM 487 C SER A 32 61.300 -20.704 3.946 1.00 0.00 C ATOM 488 O SER A 32 61.878 -21.692 3.494 1.00 0.00 O ATOM 489 CB SER A 32 60.659 -20.737 6.364 1.00 0.00 C ATOM 490 OG SER A 32 60.416 -22.114 6.130 1.00 0.00 O ATOM 0 H SER A 32 61.394 -18.278 4.454 1.00 0.00 H new ATOM 0 HA SER A 32 62.649 -20.487 5.592 1.00 0.00 H new ATOM 0 HB2 SER A 32 61.061 -20.601 7.368 1.00 0.00 H new ATOM 0 HB3 SER A 32 59.720 -20.186 6.319 1.00 0.00 H new ATOM 0 HG SER A 32 59.788 -22.454 6.801 1.00 0.00 H new ATOM 496 N SER A 33 60.358 -20.047 3.278 1.00 0.00 N ATOM 497 CA SER A 33 59.939 -20.458 1.941 1.00 0.00 C ATOM 498 C SER A 33 61.123 -20.487 0.979 1.00 0.00 C ATOM 499 O SER A 33 61.148 -21.276 0.036 1.00 0.00 O ATOM 500 CB SER A 33 58.859 -19.513 1.411 1.00 0.00 C ATOM 501 OG SER A 33 58.183 -20.082 0.302 1.00 0.00 O ATOM 0 H SER A 33 59.870 -19.228 3.640 1.00 0.00 H new ATOM 0 HA SER A 33 59.530 -21.466 2.011 1.00 0.00 H new ATOM 0 HB2 SER A 33 58.143 -19.293 2.203 1.00 0.00 H new ATOM 0 HB3 SER A 33 59.312 -18.566 1.118 1.00 0.00 H new ATOM 0 HG SER A 33 57.497 -19.459 -0.017 1.00 0.00 H new ATOM 507 N GLY A 34 62.100 -19.620 1.224 1.00 0.00 N ATOM 508 CA GLY A 34 63.274 -19.563 0.371 1.00 0.00 C ATOM 509 C GLY A 34 63.395 -18.244 -0.368 1.00 0.00 C ATOM 510 O GLY A 34 64.102 -18.152 -1.371 1.00 0.00 O ATOM 0 H GLY A 34 62.100 -18.956 1.998 1.00 0.00 H new ATOM 0 HA2 GLY A 34 64.167 -19.719 0.977 1.00 0.00 H new ATOM 0 HA3 GLY A 34 63.233 -20.378 -0.352 1.00 0.00 H new ATOM 514 N ARG A 35 62.707 -17.220 0.127 1.00 0.00 N ATOM 515 CA ARG A 35 62.742 -15.904 -0.491 1.00 0.00 C ATOM 516 C ARG A 35 62.972 -14.825 0.564 1.00 0.00 C ATOM 517 O ARG A 35 62.797 -15.065 1.759 1.00 0.00 O ATOM 518 CB ARG A 35 61.437 -15.634 -1.241 1.00 0.00 C ATOM 519 CG ARG A 35 60.205 -15.694 -0.354 1.00 0.00 C ATOM 520 CD ARG A 35 59.091 -16.507 -0.996 1.00 0.00 C ATOM 521 NE ARG A 35 58.126 -15.660 -1.692 1.00 0.00 N ATOM 522 CZ ARG A 35 57.273 -16.107 -2.610 1.00 0.00 C ATOM 523 NH1 ARG A 35 57.262 -17.391 -2.946 1.00 0.00 N ATOM 524 NH2 ARG A 35 56.428 -15.269 -3.194 1.00 0.00 N ATOM 0 H ARG A 35 62.117 -17.279 0.957 1.00 0.00 H new ATOM 0 HA ARG A 35 63.568 -15.880 -1.202 1.00 0.00 H new ATOM 0 HB2 ARG A 35 61.492 -14.650 -1.707 1.00 0.00 H new ATOM 0 HB3 ARG A 35 61.332 -16.362 -2.045 1.00 0.00 H new ATOM 0 HG2 ARG A 35 60.469 -16.134 0.608 1.00 0.00 H new ATOM 0 HG3 ARG A 35 59.850 -14.683 -0.155 1.00 0.00 H new ATOM 0 HD2 ARG A 35 59.522 -17.219 -1.700 1.00 0.00 H new ATOM 0 HD3 ARG A 35 58.577 -17.087 -0.229 1.00 0.00 H new ATOM 0 HE ARG A 35 58.105 -14.667 -1.461 1.00 0.00 H new ATOM 0 HH11 ARG A 35 57.910 -18.041 -2.500 1.00 0.00 H new ATOM 0 HH12 ARG A 35 56.606 -17.728 -3.650 1.00 0.00 H new ATOM 0 HH21 ARG A 35 56.432 -14.281 -2.940 1.00 0.00 H new ATOM 0 HH22 ARG A 35 55.774 -15.612 -3.898 1.00 0.00 H new ATOM 538 N PRO A 36 63.360 -13.616 0.134 1.00 0.00 N ATOM 539 CA PRO A 36 63.605 -12.500 1.029 1.00 0.00 C ATOM 540 C PRO A 36 62.342 -11.682 1.279 1.00 0.00 C ATOM 541 O PRO A 36 61.390 -11.739 0.499 1.00 0.00 O ATOM 542 CB PRO A 36 64.636 -11.681 0.261 1.00 0.00 C ATOM 543 CG PRO A 36 64.323 -11.920 -1.181 1.00 0.00 C ATOM 544 CD PRO A 36 63.581 -13.236 -1.266 1.00 0.00 C ATOM 0 HA PRO A 36 63.936 -12.815 2.018 1.00 0.00 H new ATOM 0 HB2 PRO A 36 64.564 -10.622 0.510 1.00 0.00 H new ATOM 0 HB3 PRO A 36 65.651 -11.997 0.502 1.00 0.00 H new ATOM 0 HG2 PRO A 36 63.715 -11.109 -1.582 1.00 0.00 H new ATOM 0 HG3 PRO A 36 65.238 -11.955 -1.772 1.00 0.00 H new ATOM 0 HD2 PRO A 36 62.639 -13.128 -1.803 1.00 0.00 H new ATOM 0 HD3 PRO A 36 64.165 -13.989 -1.796 1.00 0.00 H new