USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 151 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 3 SER OG : rot 170:sc= 0.0434 USER MOD Set 1.2: A 7 SER OG : rot -156:sc= 0.213 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot -150:sc= -3.63! USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 14 N CYS A 2 -10.810 1.276 17.500 1.00 0.00 N ATOM 15 CA CYS A 2 -10.272 -0.085 17.182 1.00 0.00 C ATOM 16 C CYS A 2 -10.403 -0.398 15.687 1.00 0.00 C ATOM 17 O CYS A 2 -11.219 0.180 14.994 1.00 0.00 O ATOM 18 CB CYS A 2 -11.046 -1.128 17.991 1.00 0.00 C ATOM 19 SG CYS A 2 -12.734 -1.523 17.469 1.00 0.00 S ATOM 0 HA CYS A 2 -9.214 -0.111 17.443 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -10.469 -2.053 17.984 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -11.087 -0.786 19.025 1.00 0.00 H new ATOM 24 N SER A 3 -9.583 -1.316 15.248 1.00 0.00 N ATOM 25 CA SER A 3 -9.566 -1.744 13.825 1.00 0.00 C ATOM 26 C SER A 3 -10.414 -3.012 13.625 1.00 0.00 C ATOM 27 O SER A 3 -10.132 -4.049 14.189 1.00 0.00 O ATOM 28 CB SER A 3 -8.092 -1.959 13.478 1.00 0.00 C ATOM 29 OG SER A 3 -7.779 -0.884 12.601 1.00 0.00 O ATOM 0 H SER A 3 -8.905 -1.799 15.838 1.00 0.00 H new ATOM 0 HA SER A 3 -10.008 -0.999 13.164 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.466 -1.940 14.370 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.933 -2.924 12.997 1.00 0.00 H new ATOM 0 HG SER A 3 -6.810 -0.852 12.455 1.00 0.00 H new ATOM 35 N GLY A 4 -11.440 -2.904 12.823 1.00 0.00 N ATOM 36 CA GLY A 4 -12.320 -4.071 12.565 1.00 0.00 C ATOM 37 C GLY A 4 -11.689 -4.990 11.506 1.00 0.00 C ATOM 38 O GLY A 4 -10.538 -4.840 11.146 1.00 0.00 O ATOM 0 H GLY A 4 -11.704 -2.049 12.334 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.480 -4.626 13.489 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.298 -3.730 12.225 1.00 0.00 H new ATOM 42 N ARG A 5 -12.473 -5.923 11.035 1.00 0.00 N ATOM 43 CA ARG A 5 -12.007 -6.901 10.004 1.00 0.00 C ATOM 44 C ARG A 5 -11.122 -6.369 8.862 1.00 0.00 C ATOM 45 O ARG A 5 -11.443 -5.406 8.193 1.00 0.00 O ATOM 46 CB ARG A 5 -13.263 -7.587 9.405 1.00 0.00 C ATOM 47 CG ARG A 5 -13.621 -8.800 10.286 1.00 0.00 C ATOM 48 CD ARG A 5 -15.069 -9.252 10.041 1.00 0.00 C ATOM 49 NE ARG A 5 -15.278 -10.558 10.747 1.00 0.00 N ATOM 50 CZ ARG A 5 -15.367 -10.636 12.054 1.00 0.00 C ATOM 51 NH1 ARG A 5 -15.280 -9.566 12.798 1.00 0.00 N ATOM 52 NH2 ARG A 5 -15.544 -11.815 12.582 1.00 0.00 N ATOM 0 H ARG A 5 -13.441 -6.052 11.328 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.342 -7.580 10.538 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.097 -6.886 9.368 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.069 -7.906 8.381 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.939 -9.623 10.072 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.490 -8.542 11.337 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -15.769 -8.503 10.412 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -15.257 -9.363 8.973 1.00 0.00 H new ATOM 0 HE ARG A 5 -15.353 -11.412 10.195 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -15.141 -8.653 12.364 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -15.351 -9.643 13.813 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -15.609 -12.638 11.983 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -15.618 -11.915 13.594 1.00 0.00 H new ATOM 66 N ASP A 6 -10.019 -7.066 8.730 1.00 0.00 N ATOM 67 CA ASP A 6 -8.943 -6.821 7.706 1.00 0.00 C ATOM 68 C ASP A 6 -7.927 -5.717 8.018 1.00 0.00 C ATOM 69 O ASP A 6 -7.033 -5.471 7.228 1.00 0.00 O ATOM 70 CB ASP A 6 -9.599 -6.505 6.336 1.00 0.00 C ATOM 71 CG ASP A 6 -8.781 -7.177 5.215 1.00 0.00 C ATOM 72 OD1 ASP A 6 -7.819 -6.559 4.788 1.00 0.00 O ATOM 73 OD2 ASP A 6 -9.165 -8.275 4.847 1.00 0.00 O ATOM 0 H ASP A 6 -9.805 -7.856 9.339 1.00 0.00 H new ATOM 0 HA ASP A 6 -8.366 -7.746 7.705 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -10.627 -6.867 6.319 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -9.638 -5.427 6.178 1.00 0.00 H new ATOM 78 N SER A 7 -8.061 -5.081 9.150 1.00 0.00 N ATOM 79 CA SER A 7 -7.088 -3.989 9.496 1.00 0.00 C ATOM 80 C SER A 7 -5.749 -4.543 10.016 1.00 0.00 C ATOM 81 O SER A 7 -5.673 -5.671 10.458 1.00 0.00 O ATOM 82 CB SER A 7 -7.694 -3.109 10.575 1.00 0.00 C ATOM 83 OG SER A 7 -8.249 -1.982 9.919 1.00 0.00 O ATOM 0 H SER A 7 -8.787 -5.261 9.844 1.00 0.00 H new ATOM 0 HA SER A 7 -6.891 -3.424 8.585 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.461 -3.650 11.130 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.936 -2.803 11.295 1.00 0.00 H new ATOM 0 HG SER A 7 -8.297 -1.230 10.545 1.00 0.00 H new ATOM 89 N ARG A 8 -4.737 -3.708 9.939 1.00 0.00 N ATOM 90 CA ARG A 8 -3.364 -4.086 10.403 1.00 0.00 C ATOM 91 C ARG A 8 -3.412 -4.369 11.909 1.00 0.00 C ATOM 92 O ARG A 8 -3.938 -3.571 12.661 1.00 0.00 O ATOM 93 CB ARG A 8 -2.391 -2.925 10.112 1.00 0.00 C ATOM 94 CG ARG A 8 -2.318 -2.644 8.592 1.00 0.00 C ATOM 95 CD ARG A 8 -1.654 -3.826 7.849 1.00 0.00 C ATOM 96 NE ARG A 8 -2.700 -4.524 7.035 1.00 0.00 N ATOM 97 CZ ARG A 8 -2.379 -5.353 6.073 1.00 0.00 C ATOM 98 NH1 ARG A 8 -1.127 -5.600 5.790 1.00 0.00 N ATOM 99 NH2 ARG A 8 -3.351 -5.921 5.414 1.00 0.00 N ATOM 0 H ARG A 8 -4.809 -2.761 9.566 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.020 -4.977 9.878 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.719 -2.028 10.638 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.399 -3.171 10.490 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.321 -2.479 8.199 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.751 -1.731 8.413 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.851 -3.466 7.206 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.205 -4.517 8.562 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.685 -4.350 7.234 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.385 -5.145 6.321 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.892 -6.248 5.038 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.320 -5.713 5.655 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.142 -6.573 4.658 1.00 0.00 H new ATOM 113 N CYS A 9 -2.864 -5.492 12.300 1.00 0.00 N ATOM 114 CA CYS A 9 -2.853 -5.894 13.736 1.00 0.00 C ATOM 115 C CYS A 9 -1.780 -6.959 14.047 1.00 0.00 C ATOM 116 O CYS A 9 -1.096 -7.401 13.145 1.00 0.00 O ATOM 117 CB CYS A 9 -4.205 -6.446 14.002 1.00 0.00 C ATOM 118 SG CYS A 9 -4.915 -7.321 12.585 1.00 0.00 S ATOM 0 H CYS A 9 -2.416 -6.158 11.671 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.612 -5.037 14.365 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.151 -7.128 14.851 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.872 -5.633 14.289 1.00 0.00 H new ATOM 153 N VAL A 12 -3.978 -3.984 17.503 1.00 0.00 N ATOM 154 CA VAL A 12 -4.820 -2.873 16.967 1.00 0.00 C ATOM 155 C VAL A 12 -6.284 -3.252 16.752 1.00 0.00 C ATOM 156 O VAL A 12 -7.170 -2.429 16.888 1.00 0.00 O ATOM 157 CB VAL A 12 -4.247 -2.396 15.617 1.00 0.00 C ATOM 158 CG1 VAL A 12 -4.790 -0.982 15.276 1.00 0.00 C ATOM 159 CG2 VAL A 12 -2.703 -2.335 15.663 1.00 0.00 C ATOM 0 HA VAL A 12 -4.793 -2.088 17.723 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.556 -3.110 14.853 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.379 -0.655 14.321 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.878 -1.016 15.211 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.495 -0.281 16.057 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.323 -1.996 14.699 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.389 -1.640 16.442 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.306 -3.326 15.881 1.00 0.00 H new ATOM 169 N CYS A 13 -6.507 -4.494 16.415 1.00 0.00 N ATOM 170 CA CYS A 13 -7.906 -4.937 16.179 1.00 0.00 C ATOM 171 C CYS A 13 -8.878 -4.824 17.350 1.00 0.00 C ATOM 172 O CYS A 13 -8.515 -4.728 18.507 1.00 0.00 O ATOM 173 CB CYS A 13 -7.889 -6.372 15.711 1.00 0.00 C ATOM 174 SG CYS A 13 -7.026 -6.673 14.157 1.00 0.00 S ATOM 0 H CYS A 13 -5.791 -5.210 16.295 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.287 -4.238 15.435 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.428 -6.983 16.487 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.919 -6.714 15.606 1.00 0.00 H new ATOM 179 N CYS A 14 -10.113 -4.846 16.933 1.00 0.00 N ATOM 180 CA CYS A 14 -11.292 -4.754 17.830 1.00 0.00 C ATOM 181 C CYS A 14 -11.460 -6.020 18.675 1.00 0.00 C ATOM 182 O CYS A 14 -10.788 -7.011 18.459 1.00 0.00 O ATOM 183 CB CYS A 14 -12.500 -4.494 16.918 1.00 0.00 C ATOM 184 SG CYS A 14 -12.500 -2.919 16.028 1.00 0.00 S ATOM 0 H CYS A 14 -10.361 -4.929 15.947 1.00 0.00 H new ATOM 0 HA CYS A 14 -11.178 -3.948 18.554 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.559 -5.301 16.188 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -13.405 -4.546 17.524 1.00 0.00 H new ATOM 189 N MET A 15 -12.363 -5.936 19.619 1.00 0.00 N ATOM 190 CA MET A 15 -12.644 -7.083 20.528 1.00 0.00 C ATOM 191 C MET A 15 -13.305 -8.223 19.747 1.00 0.00 C ATOM 192 O MET A 15 -14.451 -8.127 19.349 1.00 0.00 O ATOM 193 CB MET A 15 -13.566 -6.595 21.664 1.00 0.00 C ATOM 194 CG MET A 15 -12.731 -5.835 22.709 1.00 0.00 C ATOM 195 SD MET A 15 -13.480 -5.576 24.338 1.00 0.00 S ATOM 196 CE MET A 15 -14.375 -4.043 23.981 1.00 0.00 C ATOM 0 H MET A 15 -12.926 -5.105 19.799 1.00 0.00 H new ATOM 0 HA MET A 15 -11.714 -7.461 20.952 1.00 0.00 H new ATOM 0 HB2 MET A 15 -14.344 -5.946 21.262 1.00 0.00 H new ATOM 0 HB3 MET A 15 -14.067 -7.443 22.130 1.00 0.00 H new ATOM 0 HG2 MET A 15 -11.794 -6.374 22.850 1.00 0.00 H new ATOM 0 HG3 MET A 15 -12.478 -4.859 22.294 1.00 0.00 H new ATOM 0 HE1 MET A 15 -14.908 -3.717 24.874 1.00 0.00 H new ATOM 0 HE2 MET A 15 -13.668 -3.271 23.678 1.00 0.00 H new ATOM 0 HE3 MET A 15 -15.088 -4.217 23.176 1.00 0.00 H new ATOM 206 N GLY A 16 -12.538 -9.265 19.557 1.00 0.00 N ATOM 207 CA GLY A 16 -13.016 -10.468 18.816 1.00 0.00 C ATOM 208 C GLY A 16 -12.118 -10.676 17.594 1.00 0.00 C ATOM 209 O GLY A 16 -12.106 -11.745 17.022 1.00 0.00 O ATOM 0 H GLY A 16 -11.577 -9.333 19.893 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -12.987 -11.346 19.461 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -14.052 -10.335 18.506 1.00 0.00 H new ATOM 213 N LEU A 17 -11.398 -9.642 17.236 1.00 0.00 N ATOM 214 CA LEU A 17 -10.471 -9.675 16.072 1.00 0.00 C ATOM 215 C LEU A 17 -9.002 -9.670 16.543 1.00 0.00 C ATOM 216 O LEU A 17 -8.661 -8.986 17.489 1.00 0.00 O ATOM 217 CB LEU A 17 -10.728 -8.437 15.220 1.00 0.00 C ATOM 218 CG LEU A 17 -12.010 -8.552 14.371 1.00 0.00 C ATOM 219 CD1 LEU A 17 -12.396 -7.144 13.880 1.00 0.00 C ATOM 220 CD2 LEU A 17 -11.747 -9.418 13.135 1.00 0.00 C ATOM 0 H LEU A 17 -11.419 -8.746 17.724 1.00 0.00 H new ATOM 0 HA LEU A 17 -10.646 -10.585 15.498 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -10.804 -7.564 15.869 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -9.875 -8.271 14.562 1.00 0.00 H new ATOM 0 HG LEU A 17 -12.801 -8.997 14.975 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -13.302 -7.205 13.277 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -12.574 -6.496 14.738 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -11.586 -6.734 13.277 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.659 -9.493 12.542 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -10.959 -8.964 12.534 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -11.435 -10.414 13.448 1.00 0.00 H new ATOM 232 N MET A 18 -8.190 -10.438 15.860 1.00 0.00 N ATOM 233 CA MET A 18 -6.727 -10.547 16.171 1.00 0.00 C ATOM 234 C MET A 18 -6.057 -10.270 14.815 1.00 0.00 C ATOM 235 O MET A 18 -6.417 -9.291 14.200 1.00 0.00 O ATOM 236 CB MET A 18 -6.417 -11.980 16.705 1.00 0.00 C ATOM 237 CG MET A 18 -6.770 -13.078 15.682 1.00 0.00 C ATOM 238 SD MET A 18 -5.550 -14.396 15.443 1.00 0.00 S ATOM 239 CE MET A 18 -6.165 -15.554 16.691 1.00 0.00 C ATOM 0 H MET A 18 -8.490 -11.014 15.073 1.00 0.00 H new ATOM 0 HA MET A 18 -6.375 -9.861 16.941 1.00 0.00 H new ATOM 0 HB2 MET A 18 -5.359 -12.049 16.958 1.00 0.00 H new ATOM 0 HB3 MET A 18 -6.976 -12.151 17.625 1.00 0.00 H new ATOM 0 HG2 MET A 18 -7.710 -13.537 15.987 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.947 -12.600 14.718 1.00 0.00 H new ATOM 0 HE1 MET A 18 -5.538 -16.445 16.701 1.00 0.00 H new ATOM 0 HE2 MET A 18 -6.137 -15.080 17.672 1.00 0.00 H new ATOM 0 HE3 MET A 18 -7.191 -15.835 16.453 1.00 0.00 H new ATOM 249 N CYS A 19 -5.129 -11.079 14.360 1.00 0.00 N ATOM 250 CA CYS A 19 -4.501 -10.792 13.034 1.00 0.00 C ATOM 251 C CYS A 19 -3.942 -11.983 12.258 1.00 0.00 C ATOM 252 O CYS A 19 -3.129 -12.747 12.742 1.00 0.00 O ATOM 253 CB CYS A 19 -3.383 -9.780 13.231 1.00 0.00 C ATOM 254 SG CYS A 19 -3.375 -8.477 11.983 1.00 0.00 S ATOM 0 H CYS A 19 -4.785 -11.911 14.840 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.323 -10.422 12.421 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.481 -9.328 14.218 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.425 -10.299 13.211 1.00 0.00 H new ATOM 259 N SER A 20 -4.443 -12.067 11.053 1.00 0.00 N ATOM 260 CA SER A 20 -4.064 -13.123 10.078 1.00 0.00 C ATOM 261 C SER A 20 -2.807 -12.577 9.392 1.00 0.00 C ATOM 262 O SER A 20 -2.810 -12.240 8.223 1.00 0.00 O ATOM 263 CB SER A 20 -5.196 -13.321 9.044 1.00 0.00 C ATOM 264 OG SER A 20 -6.029 -14.320 9.606 1.00 0.00 O ATOM 0 H SER A 20 -5.135 -11.410 10.692 1.00 0.00 H new ATOM 0 HA SER A 20 -3.892 -14.089 10.552 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.746 -12.395 8.878 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.799 -13.634 8.078 1.00 0.00 H new ATOM 0 HG SER A 20 -6.455 -14.833 8.888 1.00 0.00 H new ATOM 270 N ARG A 21 -1.763 -12.505 10.177 1.00 0.00 N ATOM 271 CA ARG A 21 -0.432 -12.000 9.710 1.00 0.00 C ATOM 272 C ARG A 21 -0.465 -10.498 9.379 1.00 0.00 C ATOM 273 O ARG A 21 0.521 -9.970 8.904 1.00 0.00 O ATOM 274 CB ARG A 21 0.028 -12.792 8.442 1.00 0.00 C ATOM 275 CG ARG A 21 -0.281 -14.295 8.612 1.00 0.00 C ATOM 276 CD ARG A 21 0.463 -15.108 7.541 1.00 0.00 C ATOM 277 NE ARG A 21 -0.277 -16.395 7.344 1.00 0.00 N ATOM 278 CZ ARG A 21 0.163 -17.321 6.531 1.00 0.00 C ATOM 279 NH1 ARG A 21 1.272 -17.148 5.861 1.00 0.00 N ATOM 280 NH2 ARG A 21 -0.539 -18.414 6.413 1.00 0.00 N ATOM 0 H ARG A 21 -1.778 -12.785 11.158 1.00 0.00 H new ATOM 0 HA ARG A 21 0.273 -12.152 10.527 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.481 -12.406 7.559 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.097 -12.649 8.282 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.019 -14.626 9.606 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.354 -14.466 8.530 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.514 -14.550 6.606 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.489 -15.302 7.853 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.145 -16.554 7.856 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.804 -16.284 5.969 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.606 -17.877 5.230 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.402 -18.526 6.946 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.225 -19.157 5.788 1.00 0.00 H new ATOM 294 N GLY A 22 -1.582 -9.852 9.635 1.00 0.00 N ATOM 295 CA GLY A 22 -1.671 -8.383 9.333 1.00 0.00 C ATOM 296 C GLY A 22 -3.072 -7.910 8.924 1.00 0.00 C ATOM 297 O GLY A 22 -3.219 -6.801 8.450 1.00 0.00 O ATOM 0 H GLY A 22 -2.423 -10.270 10.033 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.353 -7.823 10.212 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.971 -8.145 8.532 1.00 0.00 H new ATOM 301 N LYS A 23 -4.060 -8.744 9.111 1.00 0.00 N ATOM 302 CA LYS A 23 -5.464 -8.371 8.745 1.00 0.00 C ATOM 303 C LYS A 23 -6.367 -8.893 9.856 1.00 0.00 C ATOM 304 O LYS A 23 -6.247 -10.045 10.209 1.00 0.00 O ATOM 305 CB LYS A 23 -5.826 -9.030 7.413 1.00 0.00 C ATOM 306 CG LYS A 23 -5.171 -8.255 6.261 1.00 0.00 C ATOM 307 CD LYS A 23 -5.525 -8.936 4.925 1.00 0.00 C ATOM 308 CE LYS A 23 -4.987 -8.091 3.759 1.00 0.00 C ATOM 309 NZ LYS A 23 -5.608 -8.542 2.483 1.00 0.00 N ATOM 0 H LYS A 23 -3.956 -9.679 9.506 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.578 -7.292 8.637 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.489 -10.067 7.405 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.908 -9.045 7.285 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.518 -7.222 6.259 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.089 -8.228 6.394 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.096 -9.937 4.890 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.606 -9.049 4.838 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.207 -7.037 3.929 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.903 -8.184 3.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.242 -7.968 1.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.376 -9.542 2.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.640 -8.431 2.541 1.00 0.00 H new ATOM 323 N CYS A 24 -7.235 -8.068 10.384 1.00 0.00 N ATOM 324 CA CYS A 24 -8.122 -8.558 11.475 1.00 0.00 C ATOM 325 C CYS A 24 -9.023 -9.704 11.022 1.00 0.00 C ATOM 326 O CYS A 24 -9.632 -9.676 9.971 1.00 0.00 O ATOM 327 CB CYS A 24 -8.982 -7.391 11.991 1.00 0.00 C ATOM 328 SG CYS A 24 -8.126 -5.935 12.635 1.00 0.00 S ATOM 0 H CYS A 24 -7.365 -7.094 10.111 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.487 -8.945 12.272 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.629 -7.066 11.176 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -9.630 -7.775 12.779 1.00 0.00 H new ATOM 333 N VAL A 25 -9.049 -10.687 11.879 1.00 0.00 N ATOM 334 CA VAL A 25 -9.847 -11.916 11.665 1.00 0.00 C ATOM 335 C VAL A 25 -10.311 -12.411 13.030 1.00 0.00 C ATOM 336 O VAL A 25 -9.619 -12.239 14.013 1.00 0.00 O ATOM 337 CB VAL A 25 -8.974 -12.988 11.013 1.00 0.00 C ATOM 338 CG1 VAL A 25 -8.864 -12.739 9.492 1.00 0.00 C ATOM 339 CG2 VAL A 25 -7.559 -13.000 11.660 1.00 0.00 C ATOM 0 H VAL A 25 -8.525 -10.682 12.754 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.698 -11.709 11.017 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.440 -13.960 11.174 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.239 -13.510 9.041 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.858 -12.770 9.045 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.417 -11.761 9.315 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.949 -13.768 11.186 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.088 -12.027 11.523 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.648 -13.214 12.725 1.00 0.00 H new