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 -173:sc= 0 (180deg=-0.0124) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.946 K(o=-0.95,f=-0.34) 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 55.025 7.548 0.667 1.00 0.00 N ATOM 110 CA ASP A 9 53.893 6.735 0.237 1.00 0.00 C ATOM 111 C ASP A 9 54.291 5.282 0.106 1.00 0.00 C ATOM 112 O ASP A 9 53.724 4.539 -0.694 1.00 0.00 O ATOM 113 CB ASP A 9 53.323 7.255 -1.083 1.00 0.00 C ATOM 114 CG ASP A 9 52.299 8.354 -0.878 1.00 0.00 C ATOM 115 OD1 ASP A 9 51.604 8.332 0.159 1.00 0.00 O ATOM 116 OD2 ASP A 9 52.195 9.238 -1.753 1.00 0.00 O ATOM 0 HA ASP A 9 53.117 6.809 0.999 1.00 0.00 H new ATOM 0 HB2 ASP A 9 54.136 7.631 -1.704 1.00 0.00 H new ATOM 0 HB3 ASP A 9 52.863 6.430 -1.627 1.00 0.00 H new ATOM 121 N LEU A 10 55.237 4.871 0.929 1.00 0.00 N ATOM 122 CA LEU A 10 55.669 3.493 0.940 1.00 0.00 C ATOM 123 C LEU A 10 55.430 2.889 2.307 1.00 0.00 C ATOM 124 O LEU A 10 55.883 1.784 2.607 1.00 0.00 O ATOM 125 CB LEU A 10 57.135 3.356 0.540 1.00 0.00 C ATOM 126 CG LEU A 10 58.121 4.293 1.249 1.00 0.00 C ATOM 127 CD1 LEU A 10 57.848 4.358 2.744 1.00 0.00 C ATOM 128 CD2 LEU A 10 59.549 3.835 0.994 1.00 0.00 C ATOM 0 H LEU A 10 55.718 5.473 1.597 1.00 0.00 H new ATOM 0 HA LEU A 10 55.081 2.950 0.200 1.00 0.00 H new ATOM 0 HB2 LEU A 10 57.446 2.328 0.725 1.00 0.00 H new ATOM 0 HB3 LEU A 10 57.214 3.524 -0.534 1.00 0.00 H new ATOM 0 HG LEU A 10 57.987 5.295 0.842 1.00 0.00 H new ATOM 0 HD11 LEU A 10 58.564 5.030 3.216 1.00 0.00 H new ATOM 0 HD12 LEU A 10 56.837 4.728 2.913 1.00 0.00 H new ATOM 0 HD13 LEU A 10 57.947 3.362 3.176 1.00 0.00 H new ATOM 0 HD21 LEU A 10 60.242 4.506 1.501 1.00 0.00 H new ATOM 0 HD22 LEU A 10 59.680 2.822 1.375 1.00 0.00 H new ATOM 0 HD23 LEU A 10 59.749 3.848 -0.077 1.00 0.00 H new ATOM 140 N SER A 11 54.708 3.631 3.130 1.00 0.00 N ATOM 141 CA SER A 11 54.386 3.199 4.467 1.00 0.00 C ATOM 142 C SER A 11 52.880 3.091 4.638 1.00 0.00 C ATOM 143 O SER A 11 52.383 2.293 5.435 1.00 0.00 O ATOM 144 CB SER A 11 54.954 4.187 5.476 1.00 0.00 C ATOM 145 OG SER A 11 54.482 3.914 6.786 1.00 0.00 O ATOM 0 H SER A 11 54.332 4.547 2.885 1.00 0.00 H new ATOM 0 HA SER A 11 54.827 2.217 4.637 1.00 0.00 H new ATOM 0 HB2 SER A 11 56.043 4.139 5.462 1.00 0.00 H new ATOM 0 HB3 SER A 11 54.676 5.202 5.191 1.00 0.00 H new ATOM 0 HG SER A 11 54.864 4.563 7.413 1.00 0.00 H new ATOM 150 N LYS A 12 52.166 3.916 3.893 1.00 0.00 N ATOM 151 CA LYS A 12 50.723 3.952 3.950 1.00 0.00 C ATOM 152 C LYS A 12 50.099 3.754 2.587 1.00 0.00 C ATOM 153 O LYS A 12 48.891 3.560 2.465 1.00 0.00 O ATOM 154 CB LYS A 12 50.302 5.298 4.474 1.00 0.00 C ATOM 155 CG LYS A 12 50.354 5.369 5.976 1.00 0.00 C ATOM 156 CD LYS A 12 50.906 6.702 6.458 1.00 0.00 C ATOM 157 CE LYS A 12 49.973 7.851 6.108 1.00 0.00 C ATOM 158 NZ LYS A 12 50.010 8.926 7.138 1.00 0.00 N ATOM 0 H LYS A 12 52.574 4.578 3.233 1.00 0.00 H new ATOM 0 HA LYS A 12 50.387 3.143 4.599 1.00 0.00 H new ATOM 0 HB2 LYS A 12 50.950 6.068 4.054 1.00 0.00 H new ATOM 0 HB3 LYS A 12 49.288 5.515 4.137 1.00 0.00 H new ATOM 0 HG2 LYS A 12 49.353 5.221 6.382 1.00 0.00 H new ATOM 0 HG3 LYS A 12 50.975 4.559 6.357 1.00 0.00 H new ATOM 0 HD2 LYS A 12 51.053 6.667 7.537 1.00 0.00 H new ATOM 0 HD3 LYS A 12 51.884 6.876 6.009 1.00 0.00 H new ATOM 0 HE2 LYS A 12 50.254 8.265 5.140 1.00 0.00 H new ATOM 0 HE3 LYS A 12 48.954 7.476 6.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 49.361 9.691 6.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 49.718 8.536 8.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 50.977 9.302 7.213 1.00 0.00 H new ATOM 172 N GLN A 13 50.919 3.846 1.564 1.00 0.00 N ATOM 173 CA GLN A 13 50.440 3.713 0.203 1.00 0.00 C ATOM 174 C GLN A 13 51.110 2.567 -0.525 1.00 0.00 C ATOM 175 O GLN A 13 50.457 1.844 -1.276 1.00 0.00 O ATOM 176 CB GLN A 13 50.664 5.014 -0.548 1.00 0.00 C ATOM 177 CG GLN A 13 50.202 4.980 -1.996 1.00 0.00 C ATOM 178 CD GLN A 13 48.930 5.774 -2.221 1.00 0.00 C ATOM 179 OE1 GLN A 13 47.835 5.216 -2.273 1.00 0.00 O ATOM 180 NE2 GLN A 13 49.071 7.089 -2.357 1.00 0.00 N ATOM 0 H GLN A 13 51.922 4.013 1.647 1.00 0.00 H new ATOM 0 HA GLN A 13 49.374 3.491 0.245 1.00 0.00 H new ATOM 0 HB2 GLN A 13 50.139 5.816 -0.029 1.00 0.00 H new ATOM 0 HB3 GLN A 13 51.726 5.258 -0.522 1.00 0.00 H new ATOM 0 HG2 GLN A 13 50.991 5.377 -2.635 1.00 0.00 H new ATOM 0 HG3 GLN A 13 50.038 3.945 -2.297 1.00 0.00 H new ATOM 0 HE21 GLN A 13 49.999 7.510 -2.307 1.00 0.00 H new ATOM 0 HE22 GLN A 13 48.252 7.677 -2.511 1.00 0.00 H new ATOM 189 N MET A 14 52.399 2.360 -0.278 1.00 0.00 N ATOM 190 CA MET A 14 53.079 1.241 -0.912 1.00 0.00 C ATOM 191 C MET A 14 53.236 0.148 0.123 1.00 0.00 C ATOM 192 O MET A 14 53.419 -1.024 -0.205 1.00 0.00 O ATOM 193 CB MET A 14 54.420 1.639 -1.545 1.00 0.00 C ATOM 194 CG MET A 14 55.623 0.942 -0.935 1.00 0.00 C ATOM 195 SD MET A 14 57.143 1.230 -1.860 1.00 0.00 S ATOM 196 CE MET A 14 58.254 0.081 -1.054 1.00 0.00 C ATOM 0 H MET A 14 52.977 2.933 0.337 1.00 0.00 H new ATOM 0 HA MET A 14 52.478 0.880 -1.746 1.00 0.00 H new ATOM 0 HB2 MET A 14 54.387 1.417 -2.612 1.00 0.00 H new ATOM 0 HB3 MET A 14 54.550 2.717 -1.448 1.00 0.00 H new ATOM 0 HG2 MET A 14 55.756 1.288 0.090 1.00 0.00 H new ATOM 0 HG3 MET A 14 55.430 -0.130 -0.887 1.00 0.00 H new ATOM 0 HE1 MET A 14 59.266 0.229 -1.430 1.00 0.00 H new ATOM 0 HE2 MET A 14 58.238 0.254 0.022 1.00 0.00 H new ATOM 0 HE3 MET A 14 57.935 -0.940 -1.262 1.00 0.00 H new ATOM 206 N GLU A 15 53.097 0.538 1.385 1.00 0.00 N ATOM 207 CA GLU A 15 53.143 -0.407 2.465 1.00 0.00 C ATOM 208 C GLU A 15 51.722 -0.870 2.715 1.00 0.00 C ATOM 209 O GLU A 15 51.491 -2.040 3.017 1.00 0.00 O ATOM 210 CB GLU A 15 53.750 0.197 3.721 1.00 0.00 C ATOM 211 CG GLU A 15 55.051 -0.473 4.140 1.00 0.00 C ATOM 212 CD GLU A 15 55.594 0.070 5.448 1.00 0.00 C ATOM 213 OE1 GLU A 15 54.806 0.207 6.407 1.00 0.00 O ATOM 214 OE2 GLU A 15 56.810 0.355 5.513 1.00 0.00 O ATOM 0 H GLU A 15 52.952 1.506 1.673 1.00 0.00 H new ATOM 0 HA GLU A 15 53.783 -1.248 2.197 1.00 0.00 H new ATOM 0 HB2 GLU A 15 53.933 1.259 3.554 1.00 0.00 H new ATOM 0 HB3 GLU A 15 53.031 0.122 4.537 1.00 0.00 H new ATOM 0 HG2 GLU A 15 54.887 -1.546 4.237 1.00 0.00 H new ATOM 0 HG3 GLU A 15 55.796 -0.333 3.356 1.00 0.00 H new ATOM 221 N GLU A 16 50.741 0.042 2.532 1.00 0.00 N ATOM 222 CA GLU A 16 49.345 -0.347 2.690 1.00 0.00 C ATOM 223 C GLU A 16 49.111 -1.602 1.856 1.00 0.00 C ATOM 224 O GLU A 16 48.401 -2.522 2.258 1.00 0.00 O ATOM 225 CB GLU A 16 48.410 0.777 2.248 1.00 0.00 C ATOM 226 CG GLU A 16 47.507 1.272 3.364 1.00 0.00 C ATOM 227 CD GLU A 16 46.523 2.327 2.901 1.00 0.00 C ATOM 228 OE1 GLU A 16 45.856 2.105 1.868 1.00 0.00 O ATOM 229 OE2 GLU A 16 46.420 3.377 3.570 1.00 0.00 O ATOM 0 H GLU A 16 50.894 1.019 2.283 1.00 0.00 H new ATOM 0 HA GLU A 16 49.132 -0.547 3.740 1.00 0.00 H new ATOM 0 HB2 GLU A 16 49.004 1.610 1.873 1.00 0.00 H new ATOM 0 HB3 GLU A 16 47.795 0.426 1.419 1.00 0.00 H new ATOM 0 HG2 GLU A 16 46.958 0.428 3.782 1.00 0.00 H new ATOM 0 HG3 GLU A 16 48.120 1.682 4.166 1.00 0.00 H new ATOM 236 N GLU A 17 49.782 -1.630 0.705 1.00 0.00 N ATOM 237 CA GLU A 17 49.747 -2.757 -0.204 1.00 0.00 C ATOM 238 C GLU A 17 50.905 -3.687 0.132 1.00 0.00 C ATOM 239 O GLU A 17 50.788 -4.909 0.059 1.00 0.00 O ATOM 240 CB GLU A 17 49.864 -2.260 -1.645 1.00 0.00 C ATOM 241 CG GLU A 17 51.294 -2.214 -2.152 1.00 0.00 C ATOM 242 CD GLU A 17 51.436 -1.432 -3.444 1.00 0.00 C ATOM 243 OE1 GLU A 17 50.801 -0.364 -3.566 1.00 0.00 O ATOM 244 OE2 GLU A 17 52.183 -1.889 -4.336 1.00 0.00 O ATOM 0 H GLU A 17 50.368 -0.860 0.382 1.00 0.00 H new ATOM 0 HA GLU A 17 48.805 -3.296 -0.101 1.00 0.00 H new ATOM 0 HB2 GLU A 17 49.277 -2.909 -2.294 1.00 0.00 H new ATOM 0 HB3 GLU A 17 49.429 -1.263 -1.714 1.00 0.00 H new ATOM 0 HG2 GLU A 17 51.931 -1.765 -1.389 1.00 0.00 H new ATOM 0 HG3 GLU A 17 51.652 -3.232 -2.308 1.00 0.00 H new ATOM 261 N VAL A 19 51.984 -4.512 2.836 1.00 0.00 N ATOM 262 CA VAL A 19 51.546 -5.428 3.877 1.00 0.00 C ATOM 263 C VAL A 19 50.769 -6.578 3.251 1.00 0.00 C ATOM 264 O VAL A 19 50.814 -7.708 3.727 1.00 0.00 O ATOM 265 CB VAL A 19 50.659 -4.710 4.914 1.00 0.00 C ATOM 266 CG1 VAL A 19 50.146 -5.686 5.959 1.00 0.00 C ATOM 267 CG2 VAL A 19 51.432 -3.582 5.573 1.00 0.00 C ATOM 0 HA VAL A 19 52.429 -5.811 4.389 1.00 0.00 H new ATOM 0 HB VAL A 19 49.798 -4.289 4.396 1.00 0.00 H new ATOM 0 HG11 VAL A 19 49.523 -5.155 6.679 1.00 0.00 H new ATOM 0 HG12 VAL A 19 49.556 -6.463 5.473 1.00 0.00 H new ATOM 0 HG13 VAL A 19 50.990 -6.142 6.477 1.00 0.00 H new ATOM 0 HG21 VAL A 19 50.795 -3.083 6.303 1.00 0.00 H new ATOM 0 HG22 VAL A 19 52.310 -3.988 6.075 1.00 0.00 H new ATOM 0 HG23 VAL A 19 51.746 -2.865 4.815 1.00 0.00 H new ATOM 277 N ARG A 20 50.072 -6.279 2.159 1.00 0.00 N ATOM 278 CA ARG A 20 49.304 -7.290 1.451 1.00 0.00 C ATOM 279 C ARG A 20 50.245 -8.303 0.822 1.00 0.00 C ATOM 280 O ARG A 20 49.974 -9.502 0.822 1.00 0.00 O ATOM 281 CB ARG A 20 48.427 -6.645 0.376 1.00 0.00 C ATOM 282 CG ARG A 20 47.582 -5.490 0.890 1.00 0.00 C ATOM 283 CD ARG A 20 46.181 -5.946 1.268 1.00 0.00 C ATOM 284 NE ARG A 20 45.172 -5.435 0.343 1.00 0.00 N ATOM 285 CZ ARG A 20 43.875 -5.357 0.631 1.00 0.00 C ATOM 286 NH1 ARG A 20 43.425 -5.757 1.814 1.00 0.00 N ATOM 287 NH2 ARG A 20 43.025 -4.876 -0.267 1.00 0.00 N ATOM 0 H ARG A 20 50.025 -5.347 1.748 1.00 0.00 H new ATOM 0 HA ARG A 20 48.654 -7.799 2.163 1.00 0.00 H new ATOM 0 HB2 ARG A 20 49.063 -6.286 -0.433 1.00 0.00 H new ATOM 0 HB3 ARG A 20 47.770 -7.404 -0.048 1.00 0.00 H new ATOM 0 HG2 ARG A 20 48.066 -5.042 1.758 1.00 0.00 H new ATOM 0 HG3 ARG A 20 47.519 -4.716 0.125 1.00 0.00 H new ATOM 0 HD2 ARG A 20 46.145 -7.035 1.279 1.00 0.00 H new ATOM 0 HD3 ARG A 20 45.950 -5.609 2.279 1.00 0.00 H new ATOM 0 HE ARG A 20 45.480 -5.120 -0.577 1.00 0.00 H new ATOM 0 HH11 ARG A 20 44.074 -6.127 2.508 1.00 0.00 H new ATOM 0 HH12 ARG A 20 42.430 -5.695 2.029 1.00 0.00 H new ATOM 0 HH21 ARG A 20 43.366 -4.566 -1.177 1.00 0.00 H new ATOM 0 HH22 ARG A 20 42.031 -4.816 -0.047 1.00 0.00 H new ATOM 301 N LEU A 21 51.365 -7.809 0.299 1.00 0.00 N ATOM 302 CA LEU A 21 52.362 -8.675 -0.323 1.00 0.00 C ATOM 303 C LEU A 21 53.381 -9.138 0.705 1.00 0.00 C ATOM 304 O LEU A 21 53.951 -10.220 0.586 1.00 0.00 O ATOM 305 CB LEU A 21 53.050 -7.940 -1.459 1.00 0.00 C ATOM 306 CG LEU A 21 52.103 -7.137 -2.339 1.00 0.00 C ATOM 307 CD1 LEU A 21 52.885 -6.327 -3.356 1.00 0.00 C ATOM 308 CD2 LEU A 21 51.108 -8.054 -3.032 1.00 0.00 C ATOM 0 H LEU A 21 51.604 -6.817 0.294 1.00 0.00 H new ATOM 0 HA LEU A 21 51.860 -9.555 -0.726 1.00 0.00 H new ATOM 0 HB2 LEU A 21 53.800 -7.268 -1.042 1.00 0.00 H new ATOM 0 HB3 LEU A 21 53.580 -8.664 -2.078 1.00 0.00 H new ATOM 0 HG LEU A 21 51.545 -6.447 -1.706 1.00 0.00 H new ATOM 0 HD11 LEU A 21 52.193 -5.758 -3.978 1.00 0.00 H new ATOM 0 HD12 LEU A 21 53.555 -5.641 -2.837 1.00 0.00 H new ATOM 0 HD13 LEU A 21 53.469 -6.999 -3.985 1.00 0.00 H new ATOM 0 HD21 LEU A 21 50.440 -7.461 -3.656 1.00 0.00 H new ATOM 0 HD22 LEU A 21 51.645 -8.770 -3.654 1.00 0.00 H new ATOM 0 HD23 LEU A 21 50.524 -8.590 -2.283 1.00 0.00 H new ATOM 320 N TYR A 22 53.579 -8.327 1.736 1.00 0.00 N ATOM 321 CA TYR A 22 54.487 -8.667 2.806 1.00 0.00 C ATOM 322 C TYR A 22 53.888 -9.824 3.555 1.00 0.00 C ATOM 323 O TYR A 22 54.525 -10.853 3.777 1.00 0.00 O ATOM 324 CB TYR A 22 54.662 -7.471 3.728 1.00 0.00 C ATOM 325 CG TYR A 22 55.155 -7.819 5.096 1.00 0.00 C ATOM 326 CD1 TYR A 22 56.218 -8.689 5.272 1.00 0.00 C ATOM 327 CD2 TYR A 22 54.547 -7.280 6.210 1.00 0.00 C ATOM 328 CE1 TYR A 22 56.666 -9.009 6.537 1.00 0.00 C ATOM 329 CE2 TYR A 22 54.981 -7.588 7.475 1.00 0.00 C ATOM 330 CZ TYR A 22 56.043 -8.456 7.640 1.00 0.00 C ATOM 331 OH TYR A 22 56.483 -8.771 8.905 1.00 0.00 O ATOM 0 H TYR A 22 53.116 -7.425 1.847 1.00 0.00 H new ATOM 0 HA TYR A 22 55.468 -8.938 2.415 1.00 0.00 H new ATOM 0 HB2 TYR A 22 55.361 -6.772 3.269 1.00 0.00 H new ATOM 0 HB3 TYR A 22 53.707 -6.954 3.819 1.00 0.00 H new ATOM 0 HD1 TYR A 22 56.702 -9.122 4.409 1.00 0.00 H new ATOM 0 HD2 TYR A 22 53.715 -6.603 6.085 1.00 0.00 H new ATOM 0 HE1 TYR A 22 57.497 -9.687 6.665 1.00 0.00 H new ATOM 0 HE2 TYR A 22 54.495 -7.154 8.337 1.00 0.00 H new ATOM 0 HH TYR A 22 55.939 -8.297 9.568 1.00 0.00 H new ATOM 341 N ILE A 23 52.622 -9.659 3.889 1.00 0.00 N ATOM 342 CA ILE A 23 51.891 -10.701 4.550 1.00 0.00 C ATOM 343 C ILE A 23 51.802 -11.883 3.595 1.00 0.00 C ATOM 344 O ILE A 23 51.797 -13.036 4.015 1.00 0.00 O ATOM 345 CB ILE A 23 50.491 -10.226 4.964 1.00 0.00 C ATOM 346 CG1 ILE A 23 50.600 -9.105 6.000 1.00 0.00 C ATOM 347 CG2 ILE A 23 49.682 -11.384 5.507 1.00 0.00 C ATOM 348 CD1 ILE A 23 51.013 -9.580 7.376 1.00 0.00 C ATOM 0 H ILE A 23 52.086 -8.810 3.709 1.00 0.00 H new ATOM 0 HA ILE A 23 52.406 -10.991 5.466 1.00 0.00 H new ATOM 0 HB ILE A 23 49.977 -9.834 4.086 1.00 0.00 H new ATOM 0 HG12 ILE A 23 51.322 -8.368 5.649 1.00 0.00 H new ATOM 0 HG13 ILE A 23 49.638 -8.598 6.075 1.00 0.00 H new ATOM 0 HG21 ILE A 23 48.692 -11.032 5.796 1.00 0.00 H new ATOM 0 HG22 ILE A 23 49.584 -12.151 4.739 1.00 0.00 H new ATOM 0 HG23 ILE A 23 50.186 -11.804 6.377 1.00 0.00 H new ATOM 0 HD11 ILE A 23 51.068 -8.728 8.054 1.00 0.00 H new ATOM 0 HD12 ILE A 23 50.279 -10.294 7.750 1.00 0.00 H new ATOM 0 HD13 ILE A 23 51.990 -10.060 7.317 1.00 0.00 H new ATOM 360 N GLN A 24 51.791 -11.576 2.291 1.00 0.00 N ATOM 361 CA GLN A 24 51.776 -12.613 1.267 1.00 0.00 C ATOM 362 C GLN A 24 53.088 -13.371 1.357 1.00 0.00 C ATOM 363 O GLN A 24 53.117 -14.600 1.434 1.00 0.00 O ATOM 364 CB GLN A 24 51.618 -12.002 -0.123 1.00 0.00 C ATOM 365 CG GLN A 24 51.327 -13.023 -1.211 1.00 0.00 C ATOM 366 CD GLN A 24 49.945 -13.632 -1.085 1.00 0.00 C ATOM 367 OE1 GLN A 24 48.944 -13.002 -1.426 1.00 0.00 O ATOM 368 NE2 GLN A 24 49.886 -14.864 -0.595 1.00 0.00 N ATOM 0 H GLN A 24 51.792 -10.623 1.928 1.00 0.00 H new ATOM 0 HA GLN A 24 50.932 -13.283 1.430 1.00 0.00 H new ATOM 0 HB2 GLN A 24 50.810 -11.270 -0.099 1.00 0.00 H new ATOM 0 HB3 GLN A 24 52.530 -11.462 -0.378 1.00 0.00 H new ATOM 0 HG2 GLN A 24 51.422 -12.546 -2.186 1.00 0.00 H new ATOM 0 HG3 GLN A 24 52.074 -13.815 -1.170 1.00 0.00 H new ATOM 0 HE21 GLN A 24 50.743 -15.347 -0.326 1.00 0.00 H new ATOM 0 HE22 GLN A 24 48.984 -15.328 -0.488 1.00 0.00 H new ATOM 377 N TRP A 25 54.175 -12.602 1.410 1.00 0.00 N ATOM 378 CA TRP A 25 55.509 -13.156 1.567 1.00 0.00 C ATOM 379 C TRP A 25 55.521 -14.050 2.799 1.00 0.00 C ATOM 380 O TRP A 25 56.250 -15.039 2.872 1.00 0.00 O ATOM 381 CB TRP A 25 56.519 -12.020 1.734 1.00 0.00 C ATOM 382 CG TRP A 25 57.874 -12.492 2.129 1.00 0.00 C ATOM 383 CD1 TRP A 25 58.840 -12.978 1.308 1.00 0.00 C ATOM 384 CD2 TRP A 25 58.409 -12.531 3.452 1.00 0.00 C ATOM 385 NE1 TRP A 25 59.947 -13.327 2.038 1.00 0.00 N ATOM 386 CE2 TRP A 25 59.709 -13.055 3.359 1.00 0.00 C ATOM 387 CE3 TRP A 25 57.912 -12.173 4.704 1.00 0.00 C ATOM 388 CZ2 TRP A 25 60.521 -13.229 4.476 1.00 0.00 C ATOM 389 CZ3 TRP A 25 58.716 -12.345 5.812 1.00 0.00 C ATOM 390 CH2 TRP A 25 60.009 -12.868 5.691 1.00 0.00 C ATOM 0 H TRP A 25 54.151 -11.584 1.345 1.00 0.00 H new ATOM 0 HA TRP A 25 55.780 -13.739 0.687 1.00 0.00 H new ATOM 0 HB2 TRP A 25 56.593 -11.468 0.797 1.00 0.00 H new ATOM 0 HB3 TRP A 25 56.151 -11.323 2.487 1.00 0.00 H new ATOM 0 HD1 TRP A 25 58.750 -13.075 0.236 1.00 0.00 H new ATOM 0 HE1 TRP A 25 60.807 -13.724 1.659 1.00 0.00 H new ATOM 0 HE3 TRP A 25 56.916 -11.768 4.805 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 61.518 -13.634 4.386 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 58.342 -12.072 6.788 1.00 0.00 H new ATOM 0 HH2 TRP A 25 60.615 -12.989 6.577 1.00 0.00 H new ATOM 401 N LEU A 26 54.678 -13.678 3.761 1.00 0.00 N ATOM 402 CA LEU A 26 54.543 -14.416 5.003 1.00 0.00 C ATOM 403 C LEU A 26 53.538 -15.551 4.844 1.00 0.00 C ATOM 404 O LEU A 26 53.655 -16.590 5.497 1.00 0.00 O ATOM 405 CB LEU A 26 54.090 -13.472 6.123 1.00 0.00 C ATOM 406 CG LEU A 26 55.205 -12.748 6.883 1.00 0.00 C ATOM 407 CD1 LEU A 26 54.676 -12.204 8.198 1.00 0.00 C ATOM 408 CD2 LEU A 26 56.380 -13.677 7.136 1.00 0.00 C ATOM 0 H LEU A 26 54.074 -12.859 3.696 1.00 0.00 H new ATOM 0 HA LEU A 26 55.512 -14.843 5.261 1.00 0.00 H new ATOM 0 HB2 LEU A 26 53.425 -12.723 5.693 1.00 0.00 H new ATOM 0 HB3 LEU A 26 53.503 -14.046 6.840 1.00 0.00 H new ATOM 0 HG LEU A 26 55.552 -11.917 6.269 1.00 0.00 H new ATOM 0 HD11 LEU A 26 55.478 -11.692 8.729 1.00 0.00 H new ATOM 0 HD12 LEU A 26 53.865 -11.503 8.002 1.00 0.00 H new ATOM 0 HD13 LEU A 26 54.304 -13.027 8.809 1.00 0.00 H new ATOM 0 HD21 LEU A 26 57.159 -13.140 7.677 1.00 0.00 H new ATOM 0 HD22 LEU A 26 56.049 -14.530 7.729 1.00 0.00 H new ATOM 0 HD23 LEU A 26 56.777 -14.029 6.184 1.00 0.00 H new ATOM 420 N LYS A 27 52.548 -15.355 3.972 1.00 0.00 N ATOM 421 CA LYS A 27 51.526 -16.374 3.734 1.00 0.00 C ATOM 422 C LYS A 27 52.171 -17.736 3.500 1.00 0.00 C ATOM 423 O LYS A 27 51.608 -18.772 3.850 1.00 0.00 O ATOM 424 CB LYS A 27 50.656 -15.992 2.535 1.00 0.00 C ATOM 425 CG LYS A 27 49.197 -15.751 2.893 1.00 0.00 C ATOM 426 CD LYS A 27 48.765 -14.331 2.564 1.00 0.00 C ATOM 427 CE LYS A 27 47.281 -14.127 2.824 1.00 0.00 C ATOM 428 NZ LYS A 27 46.995 -13.916 4.271 1.00 0.00 N ATOM 0 H LYS A 27 52.433 -14.504 3.421 1.00 0.00 H new ATOM 0 HA LYS A 27 50.894 -16.435 4.620 1.00 0.00 H new ATOM 0 HB2 LYS A 27 51.062 -15.091 2.075 1.00 0.00 H new ATOM 0 HB3 LYS A 27 50.712 -16.785 1.789 1.00 0.00 H new ATOM 0 HG2 LYS A 27 48.568 -16.458 2.352 1.00 0.00 H new ATOM 0 HG3 LYS A 27 49.047 -15.940 3.956 1.00 0.00 H new ATOM 0 HD2 LYS A 27 49.341 -13.626 3.163 1.00 0.00 H new ATOM 0 HD3 LYS A 27 48.986 -14.115 1.519 1.00 0.00 H new ATOM 0 HE2 LYS A 27 46.927 -13.267 2.255 1.00 0.00 H new ATOM 0 HE3 LYS A 27 46.727 -14.995 2.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 45.973 -13.781 4.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 47.309 -14.747 4.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 47.503 -13.073 4.606 1.00 0.00 H new ATOM 442 N GLU A 28 53.358 -17.720 2.906 1.00 0.00 N ATOM 443 CA GLU A 28 54.090 -18.949 2.625 1.00 0.00 C ATOM 444 C GLU A 28 55.079 -19.264 3.744 1.00 0.00 C ATOM 445 O GLU A 28 55.454 -20.418 3.946 1.00 0.00 O ATOM 446 CB GLU A 28 54.834 -18.834 1.291 1.00 0.00 C ATOM 447 CG GLU A 28 54.070 -18.065 0.226 1.00 0.00 C ATOM 448 CD GLU A 28 54.294 -18.622 -1.167 1.00 0.00 C ATOM 449 OE1 GLU A 28 55.380 -18.384 -1.734 1.00 0.00 O ATOM 450 OE2 GLU A 28 53.382 -19.295 -1.690 1.00 0.00 O ATOM 0 H GLU A 28 53.835 -16.868 2.609 1.00 0.00 H new ATOM 0 HA GLU A 28 53.368 -19.763 2.562 1.00 0.00 H new ATOM 0 HB2 GLU A 28 55.793 -18.344 1.462 1.00 0.00 H new ATOM 0 HB3 GLU A 28 55.049 -19.835 0.918 1.00 0.00 H new ATOM 0 HG2 GLU A 28 53.005 -18.091 0.457 1.00 0.00 H new ATOM 0 HG3 GLU A 28 54.375 -17.019 0.249 1.00 0.00 H new ATOM 457 N GLY A 29 55.508 -18.228 4.465 1.00 0.00 N ATOM 458 CA GLY A 29 56.455 -18.416 5.542 1.00 0.00 C ATOM 459 C GLY A 29 57.705 -17.591 5.329 1.00 0.00 C ATOM 460 O GLY A 29 58.761 -17.912 5.870 1.00 0.00 O ATOM 0 H GLY A 29 55.213 -17.263 4.318 1.00 0.00 H new ATOM 0 HA2 GLY A 29 55.991 -18.139 6.489 1.00 0.00 H new ATOM 0 HA3 GLY A 29 56.721 -19.471 5.614 1.00 0.00 H new ATOM 464 N GLY A 30 57.562 -16.521 4.535 1.00 0.00 N ATOM 465 CA GLY A 30 58.658 -15.614 4.231 1.00 0.00 C ATOM 466 C GLY A 30 60.032 -16.147 4.564 1.00 0.00 C ATOM 467 O GLY A 30 60.761 -16.624 3.694 1.00 0.00 O ATOM 0 H GLY A 30 56.680 -16.267 4.089 1.00 0.00 H new ATOM 0 HA2 GLY A 30 58.626 -15.370 3.169 1.00 0.00 H new ATOM 0 HA3 GLY A 30 58.503 -14.683 4.776 1.00 0.00 H new ATOM 471 N PRO A 31 60.401 -16.064 5.837 1.00 0.00 N ATOM 472 CA PRO A 31 61.696 -16.525 6.329 1.00 0.00 C ATOM 473 C PRO A 31 61.765 -18.043 6.456 1.00 0.00 C ATOM 474 O PRO A 31 61.981 -18.577 7.544 1.00 0.00 O ATOM 475 CB PRO A 31 61.789 -15.863 7.703 1.00 0.00 C ATOM 476 CG PRO A 31 60.371 -15.713 8.144 1.00 0.00 C ATOM 477 CD PRO A 31 59.560 -15.503 6.904 1.00 0.00 C ATOM 0 HA PRO A 31 62.512 -16.267 5.654 1.00 0.00 H new ATOM 0 HB2 PRO A 31 62.359 -16.476 8.401 1.00 0.00 H new ATOM 0 HB3 PRO A 31 62.291 -14.897 7.645 1.00 0.00 H new ATOM 0 HG2 PRO A 31 60.036 -16.600 8.681 1.00 0.00 H new ATOM 0 HG3 PRO A 31 60.264 -14.869 8.825 1.00 0.00 H new ATOM 0 HD2 PRO A 31 58.598 -16.012 6.964 1.00 0.00 H new ATOM 0 HD3 PRO A 31 59.352 -14.446 6.736 1.00 0.00 H new ATOM 485 N SER A 32 61.580 -18.735 5.336 1.00 0.00 N ATOM 486 CA SER A 32 61.621 -20.193 5.323 1.00 0.00 C ATOM 487 C SER A 32 61.451 -20.731 3.906 1.00 0.00 C ATOM 488 O SER A 32 62.112 -21.694 3.514 1.00 0.00 O ATOM 489 CB SER A 32 60.529 -20.761 6.231 1.00 0.00 C ATOM 490 OG SER A 32 60.998 -21.893 6.947 1.00 0.00 O ATOM 0 H SER A 32 61.400 -18.310 4.426 1.00 0.00 H new ATOM 0 HA SER A 32 62.596 -20.508 5.696 1.00 0.00 H new ATOM 0 HB2 SER A 32 60.199 -19.994 6.932 1.00 0.00 H new ATOM 0 HB3 SER A 32 59.662 -21.039 5.632 1.00 0.00 H new ATOM 0 HG SER A 32 60.282 -22.236 7.521 1.00 0.00 H new ATOM 496 N SER A 33 60.562 -20.105 3.144 1.00 0.00 N ATOM 497 CA SER A 33 60.304 -20.521 1.769 1.00 0.00 C ATOM 498 C SER A 33 61.573 -20.443 0.929 1.00 0.00 C ATOM 499 O SER A 33 61.791 -21.262 0.037 1.00 0.00 O ATOM 500 CB SER A 33 59.211 -19.651 1.147 1.00 0.00 C ATOM 501 OG SER A 33 58.572 -20.322 0.076 1.00 0.00 O ATOM 0 H SER A 33 60.007 -19.307 3.454 1.00 0.00 H new ATOM 0 HA SER A 33 59.967 -21.557 1.787 1.00 0.00 H new ATOM 0 HB2 SER A 33 58.475 -19.389 1.907 1.00 0.00 H new ATOM 0 HB3 SER A 33 59.645 -18.718 0.788 1.00 0.00 H new ATOM 0 HG SER A 33 57.877 -19.745 -0.303 1.00 0.00 H new ATOM 507 N GLY A 34 62.407 -19.450 1.217 1.00 0.00 N ATOM 508 CA GLY A 34 63.645 -19.281 0.477 1.00 0.00 C ATOM 509 C GLY A 34 63.799 -17.882 -0.095 1.00 0.00 C ATOM 510 O GLY A 34 64.870 -17.522 -0.584 1.00 0.00 O ATOM 0 H GLY A 34 62.248 -18.758 1.950 1.00 0.00 H new ATOM 0 HA2 GLY A 34 64.488 -19.496 1.133 1.00 0.00 H new ATOM 0 HA3 GLY A 34 63.680 -20.007 -0.335 1.00 0.00 H new ATOM 514 N ARG A 35 62.732 -17.093 -0.033 1.00 0.00 N ATOM 515 CA ARG A 35 62.757 -15.732 -0.549 1.00 0.00 C ATOM 516 C ARG A 35 62.923 -14.726 0.586 1.00 0.00 C ATOM 517 O ARG A 35 62.671 -15.041 1.750 1.00 0.00 O ATOM 518 CB ARG A 35 61.473 -15.436 -1.326 1.00 0.00 C ATOM 519 CG ARG A 35 60.210 -15.593 -0.495 1.00 0.00 C ATOM 520 CD ARG A 35 59.135 -16.359 -1.250 1.00 0.00 C ATOM 521 NE ARG A 35 59.556 -17.718 -1.577 1.00 0.00 N ATOM 522 CZ ARG A 35 58.947 -18.488 -2.477 1.00 0.00 C ATOM 523 NH1 ARG A 35 57.890 -18.034 -3.139 1.00 0.00 N ATOM 524 NH2 ARG A 35 59.395 -19.713 -2.714 1.00 0.00 N ATOM 0 H ARG A 35 61.838 -17.374 0.370 1.00 0.00 H new ATOM 0 HA ARG A 35 63.609 -15.638 -1.222 1.00 0.00 H new ATOM 0 HB2 ARG A 35 61.519 -14.418 -1.713 1.00 0.00 H new ATOM 0 HB3 ARG A 35 61.417 -16.103 -2.187 1.00 0.00 H new ATOM 0 HG2 ARG A 35 60.446 -16.115 0.432 1.00 0.00 H new ATOM 0 HG3 ARG A 35 59.831 -14.609 -0.219 1.00 0.00 H new ATOM 0 HD2 ARG A 35 58.227 -16.396 -0.648 1.00 0.00 H new ATOM 0 HD3 ARG A 35 58.888 -15.826 -2.168 1.00 0.00 H new ATOM 0 HE ARG A 35 60.365 -18.101 -1.087 1.00 0.00 H new ATOM 0 HH11 ARG A 35 57.541 -17.092 -2.959 1.00 0.00 H new ATOM 0 HH12 ARG A 35 57.426 -18.627 -3.828 1.00 0.00 H new ATOM 0 HH21 ARG A 35 60.206 -20.066 -2.207 1.00 0.00 H new ATOM 0 HH22 ARG A 35 58.928 -20.302 -3.403 1.00 0.00 H new ATOM 538 N PRO A 36 63.342 -13.496 0.259 1.00 0.00 N ATOM 539 CA PRO A 36 63.534 -12.439 1.235 1.00 0.00 C ATOM 540 C PRO A 36 62.259 -11.632 1.458 1.00 0.00 C ATOM 541 O PRO A 36 61.331 -11.685 0.651 1.00 0.00 O ATOM 542 CB PRO A 36 64.609 -11.578 0.581 1.00 0.00 C ATOM 543 CG PRO A 36 64.367 -11.715 -0.886 1.00 0.00 C ATOM 544 CD PRO A 36 63.653 -13.032 -1.099 1.00 0.00 C ATOM 0 HA PRO A 36 63.806 -12.816 2.221 1.00 0.00 H new ATOM 0 HB2 PRO A 36 64.531 -10.538 0.899 1.00 0.00 H new ATOM 0 HB3 PRO A 36 65.608 -11.920 0.851 1.00 0.00 H new ATOM 0 HG2 PRO A 36 63.764 -10.886 -1.256 1.00 0.00 H new ATOM 0 HG3 PRO A 36 65.308 -11.694 -1.435 1.00 0.00 H new ATOM 0 HD2 PRO A 36 62.748 -12.903 -1.693 1.00 0.00 H new ATOM 0 HD3 PRO A 36 64.283 -13.746 -1.629 1.00 0.00 H new