USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 260 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 11 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.121) USER MOD Set 1.2: A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -1.6 X(o=-1.6,f=-1.6) USER MOD Single : A 19 LYS NZ :NH3+ -169:sc=-0.00312 (180deg=-0.17) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 CYS SG : rot -41:sc= -1.1 USER MOD Single : A 32 LYS NZ :NH3+ -147:sc= 0.125 (180deg=-0.686) USER MOD Single : A 35 LYS NZ :NH3+ -143:sc= 0 (180deg=-0.753) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 65.386 55.855 11.616 1.00 0.00 N ATOM 30 CA LEU A 3 65.986 54.978 10.625 1.00 0.00 C ATOM 31 C LEU A 3 65.602 53.515 10.844 1.00 0.00 C ATOM 32 O LEU A 3 65.784 52.700 9.941 1.00 0.00 O ATOM 33 CB LEU A 3 67.509 55.127 10.662 1.00 0.00 C ATOM 34 CG LEU A 3 67.985 56.557 10.373 1.00 0.00 C ATOM 35 CD1 LEU A 3 69.510 56.600 10.480 1.00 0.00 C ATOM 36 CD2 LEU A 3 67.571 57.021 8.974 1.00 0.00 C ATOM 0 HA LEU A 3 65.605 55.273 9.647 1.00 0.00 H new ATOM 0 HB2 LEU A 3 67.874 54.821 11.643 1.00 0.00 H new ATOM 0 HB3 LEU A 3 67.951 54.449 9.932 1.00 0.00 H new ATOM 0 HG LEU A 3 67.523 57.224 11.101 1.00 0.00 H new ATOM 0 HD11 LEU A 3 69.861 57.612 10.277 1.00 0.00 H new ATOM 0 HD12 LEU A 3 69.813 56.306 11.485 1.00 0.00 H new ATOM 0 HD13 LEU A 3 69.945 55.913 9.755 1.00 0.00 H new ATOM 0 HD21 LEU A 3 67.927 58.038 8.808 1.00 0.00 H new ATOM 0 HD22 LEU A 3 68.007 56.358 8.227 1.00 0.00 H new ATOM 0 HD23 LEU A 3 66.484 56.998 8.890 1.00 0.00 H new ATOM 48 N ASP A 4 65.072 53.179 12.025 1.00 0.00 N ATOM 49 CA ASP A 4 64.542 51.860 12.308 1.00 0.00 C ATOM 50 C ASP A 4 63.066 51.858 11.938 1.00 0.00 C ATOM 51 O ASP A 4 62.512 50.814 11.605 1.00 0.00 O ATOM 52 CB ASP A 4 64.750 51.536 13.789 1.00 0.00 C ATOM 53 CG ASP A 4 64.314 50.113 14.123 1.00 0.00 C ATOM 54 OD1 ASP A 4 65.147 49.209 14.106 1.00 0.00 O ATOM 55 OD2 ASP A 4 62.995 49.948 14.434 1.00 0.00 O ATOM 0 H ASP A 4 65.003 53.826 12.810 1.00 0.00 H new ATOM 0 HA ASP A 4 65.056 51.095 11.727 1.00 0.00 H new ATOM 0 HB2 ASP A 4 65.802 51.664 14.045 1.00 0.00 H new ATOM 0 HB3 ASP A 4 64.186 52.242 14.398 1.00 0.00 H new ATOM 61 N THR A 5 62.436 53.038 12.001 1.00 0.00 N ATOM 62 CA THR A 5 61.017 53.171 11.750 1.00 0.00 C ATOM 63 C THR A 5 60.715 52.902 10.279 1.00 0.00 C ATOM 64 O THR A 5 59.769 52.186 9.960 1.00 0.00 O ATOM 65 CB THR A 5 60.517 54.553 12.183 1.00 0.00 C ATOM 66 OG1 THR A 5 60.840 54.770 13.539 1.00 0.00 O ATOM 67 CG2 THR A 5 59.000 54.657 12.017 1.00 0.00 C ATOM 0 H THR A 5 62.903 53.916 12.227 1.00 0.00 H new ATOM 0 HA THR A 5 60.483 52.430 12.345 1.00 0.00 H new ATOM 0 HB THR A 5 60.998 55.303 11.555 1.00 0.00 H new ATOM 0 HG1 THR A 5 60.521 55.655 13.814 1.00 0.00 H new ATOM 0 HG21 THR A 5 58.667 55.646 12.330 1.00 0.00 H new ATOM 0 HG22 THR A 5 58.737 54.500 10.971 1.00 0.00 H new ATOM 0 HG23 THR A 5 58.514 53.899 12.631 1.00 0.00 H new ATOM 75 N LEU A 6 61.536 53.472 9.389 1.00 0.00 N ATOM 76 CA LEU A 6 61.433 53.273 7.956 1.00 0.00 C ATOM 77 C LEU A 6 61.550 51.789 7.617 1.00 0.00 C ATOM 78 O LEU A 6 60.764 51.274 6.825 1.00 0.00 O ATOM 79 CB LEU A 6 62.538 54.070 7.257 1.00 0.00 C ATOM 80 CG LEU A 6 62.462 55.579 7.525 1.00 0.00 C ATOM 81 CD1 LEU A 6 63.663 56.261 6.867 1.00 0.00 C ATOM 82 CD2 LEU A 6 61.174 56.189 6.967 1.00 0.00 C ATOM 0 H LEU A 6 62.299 54.093 9.658 1.00 0.00 H new ATOM 0 HA LEU A 6 60.461 53.624 7.610 1.00 0.00 H new ATOM 0 HB2 LEU A 6 63.508 53.698 7.586 1.00 0.00 H new ATOM 0 HB3 LEU A 6 62.478 53.896 6.183 1.00 0.00 H new ATOM 0 HG LEU A 6 62.470 55.734 8.604 1.00 0.00 H new ATOM 0 HD11 LEU A 6 63.618 57.334 7.052 1.00 0.00 H new ATOM 0 HD12 LEU A 6 64.585 55.859 7.287 1.00 0.00 H new ATOM 0 HD13 LEU A 6 63.643 56.077 5.793 1.00 0.00 H new ATOM 0 HD21 LEU A 6 61.157 57.259 7.177 1.00 0.00 H new ATOM 0 HD22 LEU A 6 61.133 56.030 5.889 1.00 0.00 H new ATOM 0 HD23 LEU A 6 60.313 55.714 7.437 1.00 0.00 H new ATOM 94 N LYS A 7 62.524 51.104 8.227 1.00 0.00 N ATOM 95 CA LYS A 7 62.745 49.684 8.047 1.00 0.00 C ATOM 96 C LYS A 7 61.532 48.885 8.517 1.00 0.00 C ATOM 97 O LYS A 7 61.055 48.007 7.800 1.00 0.00 O ATOM 98 CB LYS A 7 64.001 49.301 8.823 1.00 0.00 C ATOM 99 CG LYS A 7 64.368 47.840 8.585 1.00 0.00 C ATOM 100 CD LYS A 7 65.706 47.581 9.268 1.00 0.00 C ATOM 101 CE LYS A 7 66.123 46.121 9.096 1.00 0.00 C ATOM 102 NZ LYS A 7 67.415 45.857 9.749 1.00 0.00 N ATOM 0 H LYS A 7 63.187 51.538 8.869 1.00 0.00 H new ATOM 0 HA LYS A 7 62.884 49.453 6.991 1.00 0.00 H new ATOM 0 HB2 LYS A 7 64.829 49.941 8.520 1.00 0.00 H new ATOM 0 HB3 LYS A 7 63.840 49.470 9.888 1.00 0.00 H new ATOM 0 HG2 LYS A 7 63.599 47.182 8.989 1.00 0.00 H new ATOM 0 HG3 LYS A 7 64.437 47.632 7.517 1.00 0.00 H new ATOM 0 HD2 LYS A 7 66.469 48.235 8.846 1.00 0.00 H new ATOM 0 HD3 LYS A 7 65.632 47.821 10.329 1.00 0.00 H new ATOM 0 HE2 LYS A 7 65.359 45.469 9.519 1.00 0.00 H new ATOM 0 HE3 LYS A 7 66.193 45.883 8.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 67.673 44.858 9.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 68.147 46.463 9.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 67.339 46.063 10.766 1.00 0.00 H new ATOM 116 N GLN A 8 61.033 49.200 9.717 1.00 0.00 N ATOM 117 CA GLN A 8 59.861 48.569 10.295 1.00 0.00 C ATOM 118 C GLN A 8 58.652 48.804 9.395 1.00 0.00 C ATOM 119 O GLN A 8 57.959 47.857 9.028 1.00 0.00 O ATOM 120 CB GLN A 8 59.644 49.134 11.703 1.00 0.00 C ATOM 121 CG GLN A 8 58.595 48.355 12.501 1.00 0.00 C ATOM 122 CD GLN A 8 57.174 48.557 11.982 1.00 0.00 C ATOM 123 OE1 GLN A 8 56.514 47.599 11.587 1.00 0.00 O ATOM 124 NE2 GLN A 8 56.700 49.806 11.988 1.00 0.00 N ATOM 0 H GLN A 8 61.446 49.914 10.317 1.00 0.00 H new ATOM 0 HA GLN A 8 60.003 47.491 10.373 1.00 0.00 H new ATOM 0 HB2 GLN A 8 60.590 49.120 12.245 1.00 0.00 H new ATOM 0 HB3 GLN A 8 59.335 50.177 11.627 1.00 0.00 H new ATOM 0 HG2 GLN A 8 58.839 47.293 12.470 1.00 0.00 H new ATOM 0 HG3 GLN A 8 58.641 48.662 13.546 1.00 0.00 H new ATOM 0 HE21 GLN A 8 57.284 50.571 12.325 1.00 0.00 H new ATOM 0 HE22 GLN A 8 55.754 49.994 11.655 1.00 0.00 H new ATOM 133 N PHE A 9 58.415 50.069 9.035 1.00 0.00 N ATOM 134 CA PHE A 9 57.330 50.453 8.149 1.00 0.00 C ATOM 135 C PHE A 9 57.453 49.732 6.809 1.00 0.00 C ATOM 136 O PHE A 9 56.492 49.119 6.349 1.00 0.00 O ATOM 137 CB PHE A 9 57.336 51.970 7.957 1.00 0.00 C ATOM 138 CG PHE A 9 56.253 52.463 7.021 1.00 0.00 C ATOM 139 CD1 PHE A 9 54.933 52.594 7.483 1.00 0.00 C ATOM 140 CD2 PHE A 9 56.554 52.735 5.677 1.00 0.00 C ATOM 141 CE1 PHE A 9 53.920 53.006 6.605 1.00 0.00 C ATOM 142 CE2 PHE A 9 55.540 53.147 4.800 1.00 0.00 C ATOM 143 CZ PHE A 9 54.223 53.284 5.263 1.00 0.00 C ATOM 0 H PHE A 9 58.979 50.856 9.357 1.00 0.00 H new ATOM 0 HA PHE A 9 56.381 50.161 8.598 1.00 0.00 H new ATOM 0 HB2 PHE A 9 57.214 52.452 8.927 1.00 0.00 H new ATOM 0 HB3 PHE A 9 58.308 52.276 7.569 1.00 0.00 H new ATOM 0 HD1 PHE A 9 54.698 52.377 8.515 1.00 0.00 H new ATOM 0 HD2 PHE A 9 57.567 52.627 5.318 1.00 0.00 H new ATOM 0 HE1 PHE A 9 52.906 53.109 6.962 1.00 0.00 H new ATOM 0 HE2 PHE A 9 55.773 53.359 3.767 1.00 0.00 H new ATOM 0 HZ PHE A 9 53.443 53.603 4.588 1.00 0.00 H new ATOM 153 N ALA A 10 58.638 49.797 6.193 1.00 0.00 N ATOM 154 CA ALA A 10 58.919 49.113 4.941 1.00 0.00 C ATOM 155 C ALA A 10 58.782 47.601 5.108 1.00 0.00 C ATOM 156 O ALA A 10 58.354 46.918 4.181 1.00 0.00 O ATOM 157 CB ALA A 10 60.324 49.477 4.464 1.00 0.00 C ATOM 0 H ALA A 10 59.428 50.330 6.556 1.00 0.00 H new ATOM 0 HA ALA A 10 58.195 49.433 4.192 1.00 0.00 H new ATOM 0 HB1 ALA A 10 60.534 48.964 3.526 1.00 0.00 H new ATOM 0 HB2 ALA A 10 60.389 50.554 4.311 1.00 0.00 H new ATOM 0 HB3 ALA A 10 61.053 49.173 5.215 1.00 0.00 H new ATOM 163 N LYS A 11 59.127 47.084 6.293 1.00 0.00 N ATOM 164 CA LYS A 11 58.950 45.681 6.625 1.00 0.00 C ATOM 165 C LYS A 11 57.473 45.381 6.873 1.00 0.00 C ATOM 166 O LYS A 11 57.014 44.278 6.586 1.00 0.00 O ATOM 167 CB LYS A 11 59.811 45.339 7.846 1.00 0.00 C ATOM 168 CG LYS A 11 59.876 43.833 8.122 1.00 0.00 C ATOM 169 CD LYS A 11 60.567 43.092 6.973 1.00 0.00 C ATOM 170 CE LYS A 11 60.854 41.636 7.346 1.00 0.00 C ATOM 171 NZ LYS A 11 59.613 40.881 7.583 1.00 0.00 N ATOM 0 H LYS A 11 59.538 47.636 7.046 1.00 0.00 H new ATOM 0 HA LYS A 11 59.273 45.058 5.791 1.00 0.00 H new ATOM 0 HB2 LYS A 11 60.821 45.720 7.691 1.00 0.00 H new ATOM 0 HB3 LYS A 11 59.409 45.848 8.722 1.00 0.00 H new ATOM 0 HG2 LYS A 11 60.416 43.653 9.052 1.00 0.00 H new ATOM 0 HG3 LYS A 11 58.868 43.441 8.258 1.00 0.00 H new ATOM 0 HD2 LYS A 11 59.937 43.125 6.084 1.00 0.00 H new ATOM 0 HD3 LYS A 11 61.500 43.596 6.721 1.00 0.00 H new ATOM 0 HE2 LYS A 11 61.422 41.161 6.547 1.00 0.00 H new ATOM 0 HE3 LYS A 11 61.476 41.605 8.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 59.815 39.861 7.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 59.231 41.126 8.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 58.915 41.121 6.850 1.00 0.00 H new ATOM 185 N GLY A 12 56.726 46.371 7.378 1.00 0.00 N ATOM 186 CA GLY A 12 55.286 46.271 7.529 1.00 0.00 C ATOM 187 C GLY A 12 54.585 46.439 6.190 1.00 0.00 C ATOM 188 O GLY A 12 53.567 45.790 5.953 1.00 0.00 O ATOM 0 H GLY A 12 57.113 47.261 7.691 1.00 0.00 H new ATOM 0 HA2 GLY A 12 55.028 45.303 7.960 1.00 0.00 H new ATOM 0 HA3 GLY A 12 54.936 47.033 8.225 1.00 0.00 H new ATOM 192 N VAL A 13 55.174 47.230 5.286 1.00 0.00 N ATOM 193 CA VAL A 13 54.842 47.153 3.877 1.00 0.00 C ATOM 194 C VAL A 13 55.716 46.062 3.259 1.00 0.00 C ATOM 195 O VAL A 13 56.289 46.213 2.182 1.00 0.00 O ATOM 196 CB VAL A 13 55.031 48.533 3.237 1.00 0.00 C ATOM 197 CG1 VAL A 13 54.517 48.572 1.797 1.00 0.00 C ATOM 198 CG2 VAL A 13 54.257 49.601 4.019 1.00 0.00 C ATOM 0 H VAL A 13 55.882 47.928 5.515 1.00 0.00 H new ATOM 0 HA VAL A 13 53.800 46.883 3.708 1.00 0.00 H new ATOM 0 HB VAL A 13 56.103 48.731 3.253 1.00 0.00 H new ATOM 0 HG11 VAL A 13 54.671 49.568 1.383 1.00 0.00 H new ATOM 0 HG12 VAL A 13 55.060 47.842 1.197 1.00 0.00 H new ATOM 0 HG13 VAL A 13 53.453 48.334 1.784 1.00 0.00 H new ATOM 0 HG21 VAL A 13 54.404 50.574 3.549 1.00 0.00 H new ATOM 0 HG22 VAL A 13 53.195 49.354 4.019 1.00 0.00 H new ATOM 0 HG23 VAL A 13 54.621 49.635 5.046 1.00 0.00 H new ATOM 208 N GLY A 14 55.805 44.949 3.987 1.00 0.00 N ATOM 209 CA GLY A 14 56.436 43.711 3.581 1.00 0.00 C ATOM 210 C GLY A 14 55.577 42.569 4.109 1.00 0.00 C ATOM 211 O GLY A 14 55.447 41.535 3.460 1.00 0.00 O ATOM 0 H GLY A 14 55.414 44.893 4.927 1.00 0.00 H new ATOM 0 HA2 GLY A 14 56.518 43.660 2.495 1.00 0.00 H new ATOM 0 HA3 GLY A 14 57.448 43.647 3.980 1.00 0.00 H new ATOM 215 N LYS A 15 54.948 42.789 5.270 1.00 0.00 N ATOM 216 CA LYS A 15 53.927 41.909 5.803 1.00 0.00 C ATOM 217 C LYS A 15 52.679 41.993 4.930 1.00 0.00 C ATOM 218 O LYS A 15 52.050 40.976 4.651 1.00 0.00 O ATOM 219 CB LYS A 15 53.585 42.320 7.232 1.00 0.00 C ATOM 220 CG LYS A 15 54.802 42.261 8.157 1.00 0.00 C ATOM 221 CD LYS A 15 55.458 40.884 8.088 1.00 0.00 C ATOM 222 CE LYS A 15 56.455 40.720 9.236 1.00 0.00 C ATOM 223 NZ LYS A 15 57.115 39.406 9.188 1.00 0.00 N ATOM 0 H LYS A 15 55.143 43.595 5.864 1.00 0.00 H new ATOM 0 HA LYS A 15 54.299 40.884 5.807 1.00 0.00 H new ATOM 0 HB2 LYS A 15 53.181 43.332 7.230 1.00 0.00 H new ATOM 0 HB3 LYS A 15 52.804 41.666 7.619 1.00 0.00 H new ATOM 0 HG2 LYS A 15 55.522 43.028 7.871 1.00 0.00 H new ATOM 0 HG3 LYS A 15 54.498 42.475 9.182 1.00 0.00 H new ATOM 0 HD2 LYS A 15 54.696 40.106 8.143 1.00 0.00 H new ATOM 0 HD3 LYS A 15 55.968 40.763 7.132 1.00 0.00 H new ATOM 0 HE2 LYS A 15 57.206 41.508 9.184 1.00 0.00 H new ATOM 0 HE3 LYS A 15 55.938 40.835 10.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 57.785 39.325 9.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 56.399 38.655 9.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 57.628 39.308 8.289 1.00 0.00 H new ATOM 237 N ASP A 16 52.334 43.212 4.499 1.00 0.00 N ATOM 238 CA ASP A 16 51.236 43.462 3.579 1.00 0.00 C ATOM 239 C ASP A 16 51.513 42.817 2.220 1.00 0.00 C ATOM 240 O ASP A 16 50.580 42.496 1.486 1.00 0.00 O ATOM 241 CB ASP A 16 51.055 44.975 3.434 1.00 0.00 C ATOM 242 CG ASP A 16 49.857 45.322 2.557 1.00 0.00 C ATOM 243 OD1 ASP A 16 48.747 45.439 3.073 1.00 0.00 O ATOM 244 OD2 ASP A 16 50.119 45.490 1.228 1.00 0.00 O ATOM 0 H ASP A 16 52.822 44.060 4.788 1.00 0.00 H new ATOM 0 HA ASP A 16 50.320 43.020 3.971 1.00 0.00 H new ATOM 0 HB2 ASP A 16 50.925 45.421 4.420 1.00 0.00 H new ATOM 0 HB3 ASP A 16 51.958 45.409 3.004 1.00 0.00 H new ATOM 250 N LEU A 17 52.795 42.638 1.888 1.00 0.00 N ATOM 251 CA LEU A 17 53.239 42.049 0.643 1.00 0.00 C ATOM 252 C LEU A 17 53.366 40.547 0.828 1.00 0.00 C ATOM 253 O LEU A 17 52.963 39.782 -0.046 1.00 0.00 O ATOM 254 CB LEU A 17 54.589 42.641 0.244 1.00 0.00 C ATOM 255 CG LEU A 17 54.573 44.172 0.151 1.00 0.00 C ATOM 256 CD1 LEU A 17 55.925 44.651 -0.382 1.00 0.00 C ATOM 257 CD2 LEU A 17 53.470 44.673 -0.784 1.00 0.00 C ATOM 0 H LEU A 17 53.564 42.909 2.500 1.00 0.00 H new ATOM 0 HA LEU A 17 52.517 42.261 -0.145 1.00 0.00 H new ATOM 0 HB2 LEU A 17 55.342 42.335 0.971 1.00 0.00 H new ATOM 0 HB3 LEU A 17 54.889 42.228 -0.719 1.00 0.00 H new ATOM 0 HG LEU A 17 54.381 44.569 1.148 1.00 0.00 H new ATOM 0 HD11 LEU A 17 55.924 45.739 -0.452 1.00 0.00 H new ATOM 0 HD12 LEU A 17 56.717 44.332 0.295 1.00 0.00 H new ATOM 0 HD13 LEU A 17 56.099 44.224 -1.370 1.00 0.00 H new ATOM 0 HD21 LEU A 17 53.492 45.762 -0.822 1.00 0.00 H new ATOM 0 HD22 LEU A 17 53.631 44.271 -1.784 1.00 0.00 H new ATOM 0 HD23 LEU A 17 52.500 44.343 -0.412 1.00 0.00 H new ATOM 269 N VAL A 18 53.903 40.130 1.981 1.00 0.00 N ATOM 270 CA VAL A 18 53.893 38.724 2.338 1.00 0.00 C ATOM 271 C VAL A 18 52.444 38.282 2.539 1.00 0.00 C ATOM 272 O VAL A 18 52.112 37.126 2.286 1.00 0.00 O ATOM 273 CB VAL A 18 54.760 38.479 3.580 1.00 0.00 C ATOM 274 CG1 VAL A 18 54.529 37.082 4.163 1.00 0.00 C ATOM 275 CG2 VAL A 18 56.241 38.598 3.207 1.00 0.00 C ATOM 0 H VAL A 18 54.342 40.743 2.668 1.00 0.00 H new ATOM 0 HA VAL A 18 54.326 38.125 1.537 1.00 0.00 H new ATOM 0 HB VAL A 18 54.482 39.226 4.324 1.00 0.00 H new ATOM 0 HG11 VAL A 18 55.160 36.945 5.041 1.00 0.00 H new ATOM 0 HG12 VAL A 18 53.482 36.975 4.448 1.00 0.00 H new ATOM 0 HG13 VAL A 18 54.780 36.330 3.415 1.00 0.00 H new ATOM 0 HG21 VAL A 18 56.854 38.423 4.091 1.00 0.00 H new ATOM 0 HG22 VAL A 18 56.485 37.858 2.445 1.00 0.00 H new ATOM 0 HG23 VAL A 18 56.439 39.597 2.819 1.00 0.00 H new ATOM 285 N LYS A 19 51.579 39.215 2.954 1.00 0.00 N ATOM 286 CA LYS A 19 50.152 38.964 3.091 1.00 0.00 C ATOM 287 C LYS A 19 49.510 38.867 1.710 1.00 0.00 C ATOM 288 O LYS A 19 48.610 38.057 1.494 1.00 0.00 O ATOM 289 CB LYS A 19 49.519 40.090 3.914 1.00 0.00 C ATOM 290 CG LYS A 19 48.024 39.866 4.160 1.00 0.00 C ATOM 291 CD LYS A 19 47.781 38.561 4.922 1.00 0.00 C ATOM 292 CE LYS A 19 46.289 38.345 5.187 1.00 0.00 C ATOM 293 NZ LYS A 19 45.735 39.375 6.081 1.00 0.00 N ATOM 0 H LYS A 19 51.856 40.165 3.203 1.00 0.00 H new ATOM 0 HA LYS A 19 49.988 38.019 3.608 1.00 0.00 H new ATOM 0 HB2 LYS A 19 50.034 40.170 4.871 1.00 0.00 H new ATOM 0 HB3 LYS A 19 49.661 41.038 3.396 1.00 0.00 H new ATOM 0 HG2 LYS A 19 47.616 40.703 4.727 1.00 0.00 H new ATOM 0 HG3 LYS A 19 47.496 39.838 3.207 1.00 0.00 H new ATOM 0 HD2 LYS A 19 48.176 37.723 4.348 1.00 0.00 H new ATOM 0 HD3 LYS A 19 48.322 38.583 5.868 1.00 0.00 H new ATOM 0 HE2 LYS A 19 45.747 38.356 4.241 1.00 0.00 H new ATOM 0 HE3 LYS A 19 46.138 37.361 5.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 44.781 39.094 6.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 46.348 39.477 6.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 45.685 40.283 5.576 1.00 0.00 H new ATOM 307 N GLY A 20 49.990 39.695 0.777 1.00 0.00 N ATOM 308 CA GLY A 20 49.528 39.725 -0.597 1.00 0.00 C ATOM 309 C GLY A 20 50.013 38.485 -1.336 1.00 0.00 C ATOM 310 O GLY A 20 49.251 37.864 -2.074 1.00 0.00 O ATOM 0 H GLY A 20 50.726 40.374 0.969 1.00 0.00 H new ATOM 0 HA2 GLY A 20 48.439 39.771 -0.622 1.00 0.00 H new ATOM 0 HA3 GLY A 20 49.897 40.622 -1.094 1.00 0.00 H new ATOM 314 N ALA A 21 51.277 38.109 -1.112 1.00 0.00 N ATOM 315 CA ALA A 21 51.807 36.848 -1.592 1.00 0.00 C ATOM 316 C ALA A 21 51.049 35.690 -0.952 1.00 0.00 C ATOM 317 O ALA A 21 50.815 34.672 -1.601 1.00 0.00 O ATOM 318 CB ALA A 21 53.300 36.764 -1.276 1.00 0.00 C ATOM 0 H ALA A 21 51.951 38.674 -0.595 1.00 0.00 H new ATOM 0 HA ALA A 21 51.678 36.785 -2.673 1.00 0.00 H new ATOM 0 HB1 ALA A 21 53.696 35.815 -1.638 1.00 0.00 H new ATOM 0 HB2 ALA A 21 53.822 37.586 -1.766 1.00 0.00 H new ATOM 0 HB3 ALA A 21 53.448 36.831 -0.198 1.00 0.00 H new ATOM 324 N ALA A 22 50.659 35.857 0.317 1.00 0.00 N ATOM 325 CA ALA A 22 49.921 34.845 1.054 1.00 0.00 C ATOM 326 C ALA A 22 48.410 35.018 0.891 1.00 0.00 C ATOM 327 O ALA A 22 47.649 34.621 1.771 1.00 0.00 O ATOM 328 CB ALA A 22 50.329 34.876 2.527 1.00 0.00 C ATOM 0 H ALA A 22 50.850 36.702 0.856 1.00 0.00 H new ATOM 0 HA ALA A 22 50.172 33.868 0.642 1.00 0.00 H new ATOM 0 HB1 ALA A 22 49.773 34.115 3.075 1.00 0.00 H new ATOM 0 HB2 ALA A 22 51.397 34.677 2.613 1.00 0.00 H new ATOM 0 HB3 ALA A 22 50.108 35.858 2.945 1.00 0.00 H new ATOM 358 N VAL A 25 48.339 32.526 -3.737 1.00 0.00 N ATOM 359 CA VAL A 25 49.321 32.261 -4.773 1.00 0.00 C ATOM 360 C VAL A 25 49.311 30.779 -5.137 1.00 0.00 C ATOM 361 O VAL A 25 49.360 30.425 -6.313 1.00 0.00 O ATOM 362 CB VAL A 25 50.701 32.743 -4.310 1.00 0.00 C ATOM 363 CG1 VAL A 25 51.240 31.963 -3.108 1.00 0.00 C ATOM 364 CG2 VAL A 25 51.709 32.671 -5.459 1.00 0.00 C ATOM 0 HA VAL A 25 49.068 32.813 -5.678 1.00 0.00 H new ATOM 0 HB VAL A 25 50.569 33.777 -3.992 1.00 0.00 H new ATOM 0 HG11 VAL A 25 52.219 32.353 -2.830 1.00 0.00 H new ATOM 0 HG12 VAL A 25 50.555 32.071 -2.267 1.00 0.00 H new ATOM 0 HG13 VAL A 25 51.330 30.909 -3.369 1.00 0.00 H new ATOM 0 HG21 VAL A 25 52.682 33.017 -5.111 1.00 0.00 H new ATOM 0 HG22 VAL A 25 51.793 31.641 -5.806 1.00 0.00 H new ATOM 0 HG23 VAL A 25 51.371 33.304 -6.280 1.00 0.00 H new ATOM 374 N LEU A 26 49.216 29.926 -4.113 1.00 0.00 N ATOM 375 CA LEU A 26 49.106 28.487 -4.262 1.00 0.00 C ATOM 376 C LEU A 26 47.857 28.130 -5.064 1.00 0.00 C ATOM 377 O LEU A 26 47.902 27.239 -5.909 1.00 0.00 O ATOM 378 CB LEU A 26 49.056 27.835 -2.877 1.00 0.00 C ATOM 379 CG LEU A 26 50.283 28.153 -2.010 1.00 0.00 C ATOM 380 CD1 LEU A 26 50.111 27.484 -0.646 1.00 0.00 C ATOM 381 CD2 LEU A 26 51.577 27.648 -2.654 1.00 0.00 C ATOM 0 H LEU A 26 49.214 30.231 -3.140 1.00 0.00 H new ATOM 0 HA LEU A 26 49.976 28.114 -4.803 1.00 0.00 H new ATOM 0 HB2 LEU A 26 48.157 28.169 -2.358 1.00 0.00 H new ATOM 0 HB3 LEU A 26 48.973 26.755 -2.995 1.00 0.00 H new ATOM 0 HG LEU A 26 50.357 29.236 -1.907 1.00 0.00 H new ATOM 0 HD11 LEU A 26 50.977 27.703 -0.021 1.00 0.00 H new ATOM 0 HD12 LEU A 26 49.211 27.866 -0.165 1.00 0.00 H new ATOM 0 HD13 LEU A 26 50.023 26.406 -0.778 1.00 0.00 H new ATOM 0 HD21 LEU A 26 52.423 27.892 -2.011 1.00 0.00 H new ATOM 0 HD22 LEU A 26 51.520 26.567 -2.785 1.00 0.00 H new ATOM 0 HD23 LEU A 26 51.710 28.125 -3.625 1.00 0.00 H new ATOM 393 N SER A 27 46.748 28.832 -4.807 1.00 0.00 N ATOM 394 CA SER A 27 45.504 28.636 -5.528 1.00 0.00 C ATOM 395 C SER A 27 45.628 29.142 -6.962 1.00 0.00 C ATOM 396 O SER A 27 45.136 28.492 -7.883 1.00 0.00 O ATOM 397 CB SER A 27 44.366 29.346 -4.793 1.00 0.00 C ATOM 398 OG SER A 27 44.279 28.865 -3.469 1.00 0.00 O ATOM 0 H SER A 27 46.697 29.554 -4.088 1.00 0.00 H new ATOM 0 HA SER A 27 45.281 27.570 -5.571 1.00 0.00 H new ATOM 0 HB2 SER A 27 44.539 30.422 -4.788 1.00 0.00 H new ATOM 0 HB3 SER A 27 43.423 29.177 -5.314 1.00 0.00 H new ATOM 0 HG SER A 27 43.550 29.324 -3.002 1.00 0.00 H new ATOM 404 N THR A 28 46.287 30.291 -7.155 1.00 0.00 N ATOM 405 CA THR A 28 46.443 30.877 -8.477 1.00 0.00 C ATOM 406 C THR A 28 47.387 30.061 -9.361 1.00 0.00 C ATOM 407 O THR A 28 47.465 30.317 -10.559 1.00 0.00 O ATOM 408 CB THR A 28 46.842 32.355 -8.382 1.00 0.00 C ATOM 409 OG1 THR A 28 45.942 33.024 -7.525 1.00 0.00 O ATOM 410 CG2 THR A 28 46.765 33.026 -9.758 1.00 0.00 C ATOM 0 H THR A 28 46.720 30.829 -6.404 1.00 0.00 H new ATOM 0 HA THR A 28 45.472 30.843 -8.972 1.00 0.00 H new ATOM 0 HB THR A 28 47.862 32.411 -8.003 1.00 0.00 H new ATOM 0 HG1 THR A 28 46.194 33.969 -7.459 1.00 0.00 H new ATOM 0 HG21 THR A 28 47.052 34.074 -9.668 1.00 0.00 H new ATOM 0 HG22 THR A 28 47.443 32.522 -10.447 1.00 0.00 H new ATOM 0 HG23 THR A 28 45.746 32.960 -10.138 1.00 0.00 H new ATOM 418 N VAL A 29 48.053 29.038 -8.817 1.00 0.00 N ATOM 419 CA VAL A 29 48.722 28.058 -9.658 1.00 0.00 C ATOM 420 C VAL A 29 47.669 27.319 -10.480 1.00 0.00 C ATOM 421 O VAL A 29 47.878 27.056 -11.663 1.00 0.00 O ATOM 422 CB VAL A 29 49.554 27.094 -8.804 1.00 0.00 C ATOM 423 CG1 VAL A 29 50.256 26.060 -9.689 1.00 0.00 C ATOM 424 CG2 VAL A 29 50.616 27.862 -8.013 1.00 0.00 C ATOM 0 H VAL A 29 48.139 28.873 -7.814 1.00 0.00 H new ATOM 0 HA VAL A 29 49.413 28.558 -10.337 1.00 0.00 H new ATOM 0 HB VAL A 29 48.876 26.588 -8.117 1.00 0.00 H new ATOM 0 HG11 VAL A 29 50.842 25.385 -9.065 1.00 0.00 H new ATOM 0 HG12 VAL A 29 49.511 25.488 -10.242 1.00 0.00 H new ATOM 0 HG13 VAL A 29 50.916 26.570 -10.391 1.00 0.00 H new ATOM 0 HG21 VAL A 29 51.198 27.163 -7.412 1.00 0.00 H new ATOM 0 HG22 VAL A 29 51.277 28.385 -8.704 1.00 0.00 H new ATOM 0 HG23 VAL A 29 50.130 28.586 -7.359 1.00 0.00 H new ATOM 434 N SER A 30 46.524 27.021 -9.856 1.00 0.00 N ATOM 435 CA SER A 30 45.392 26.413 -10.528 1.00 0.00 C ATOM 436 C SER A 30 44.660 27.451 -11.369 1.00 0.00 C ATOM 437 O SER A 30 44.633 27.336 -12.593 1.00 0.00 O ATOM 438 CB SER A 30 44.471 25.767 -9.491 1.00 0.00 C ATOM 439 OG SER A 30 43.347 25.201 -10.129 1.00 0.00 O ATOM 0 H SER A 30 46.365 27.200 -8.864 1.00 0.00 H new ATOM 0 HA SER A 30 45.739 25.633 -11.205 1.00 0.00 H new ATOM 0 HB2 SER A 30 45.013 24.998 -8.941 1.00 0.00 H new ATOM 0 HB3 SER A 30 44.149 26.512 -8.764 1.00 0.00 H new ATOM 0 HG SER A 30 42.764 24.788 -9.458 1.00 0.00 H new ATOM 445 N CYS A 31 44.081 28.467 -10.722 1.00 0.00 N ATOM 446 CA CYS A 31 43.430 29.549 -11.439 1.00 0.00 C ATOM 447 C CYS A 31 44.475 30.524 -12.000 1.00 0.00 C ATOM 448 O CYS A 31 44.281 31.734 -11.911 1.00 0.00 O ATOM 449 CB CYS A 31 42.375 30.240 -10.561 1.00 0.00 C ATOM 450 SG CYS A 31 42.869 30.730 -8.887 1.00 0.00 S ATOM 0 H CYS A 31 44.054 28.556 -9.706 1.00 0.00 H new ATOM 0 HA CYS A 31 42.891 29.135 -12.291 1.00 0.00 H new ATOM 0 HB2 CYS A 31 42.033 31.132 -11.085 1.00 0.00 H new ATOM 0 HB3 CYS A 31 41.518 29.572 -10.477 1.00 0.00 H new ATOM 0 HG CYS A 31 43.605 29.796 -8.361 1.00 0.00 H new ATOM 455 N LYS A 32 45.577 30.019 -12.584 1.00 0.00 N ATOM 456 CA LYS A 32 46.617 30.840 -13.186 1.00 0.00 C ATOM 457 C LYS A 32 46.397 31.144 -14.669 1.00 0.00 C ATOM 458 O LYS A 32 46.472 32.307 -15.059 1.00 0.00 O ATOM 459 CB LYS A 32 47.930 30.082 -13.005 1.00 0.00 C ATOM 460 CG LYS A 32 49.121 30.700 -13.747 1.00 0.00 C ATOM 461 CD LYS A 32 49.529 32.088 -13.236 1.00 0.00 C ATOM 462 CE LYS A 32 50.628 32.022 -12.171 1.00 0.00 C ATOM 463 NZ LYS A 32 50.204 31.284 -10.971 1.00 0.00 N ATOM 0 H LYS A 32 45.762 29.018 -12.646 1.00 0.00 H new ATOM 0 HA LYS A 32 46.615 31.812 -12.693 1.00 0.00 H new ATOM 0 HB2 LYS A 32 48.165 30.033 -11.942 1.00 0.00 H new ATOM 0 HB3 LYS A 32 47.795 29.057 -13.349 1.00 0.00 H new ATOM 0 HG2 LYS A 32 49.975 30.028 -13.662 1.00 0.00 H new ATOM 0 HG3 LYS A 32 48.876 30.773 -14.807 1.00 0.00 H new ATOM 0 HD2 LYS A 32 49.876 32.693 -14.074 1.00 0.00 H new ATOM 0 HD3 LYS A 32 48.655 32.590 -12.821 1.00 0.00 H new ATOM 0 HE2 LYS A 32 51.512 31.545 -12.594 1.00 0.00 H new ATOM 0 HE3 LYS A 32 50.917 33.034 -11.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 50.659 31.696 -10.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 49.171 31.348 -10.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 50.482 30.286 -11.061 1.00 0.00 H new ATOM 477 N LEU A 33 46.251 30.087 -15.484 1.00 0.00 N ATOM 478 CA LEU A 33 46.669 30.016 -16.884 1.00 0.00 C ATOM 479 C LEU A 33 46.632 31.368 -17.594 1.00 0.00 C ATOM 480 O LEU A 33 47.678 31.974 -17.820 1.00 0.00 O ATOM 481 CB LEU A 33 45.836 28.940 -17.596 1.00 0.00 C ATOM 482 CG LEU A 33 46.454 28.439 -18.910 1.00 0.00 C ATOM 483 CD1 LEU A 33 45.689 27.194 -19.362 1.00 0.00 C ATOM 484 CD2 LEU A 33 46.394 29.476 -20.035 1.00 0.00 C ATOM 0 H LEU A 33 45.817 29.221 -15.165 1.00 0.00 H new ATOM 0 HA LEU A 33 47.720 29.729 -16.919 1.00 0.00 H new ATOM 0 HB2 LEU A 33 45.704 28.093 -16.923 1.00 0.00 H new ATOM 0 HB3 LEU A 33 44.844 29.341 -17.803 1.00 0.00 H new ATOM 0 HG LEU A 33 47.505 28.227 -18.715 1.00 0.00 H new ATOM 0 HD11 LEU A 33 46.115 26.824 -20.295 1.00 0.00 H new ATOM 0 HD12 LEU A 33 45.766 26.422 -18.597 1.00 0.00 H new ATOM 0 HD13 LEU A 33 44.640 27.448 -19.517 1.00 0.00 H new ATOM 0 HD21 LEU A 33 46.846 29.062 -20.936 1.00 0.00 H new ATOM 0 HD22 LEU A 33 45.354 29.734 -20.237 1.00 0.00 H new ATOM 0 HD23 LEU A 33 46.939 30.371 -19.734 1.00 0.00 H new ATOM 496 N ALA A 34 45.428 31.836 -17.928 1.00 0.00 N ATOM 497 CA ALA A 34 45.193 33.152 -18.503 1.00 0.00 C ATOM 498 C ALA A 34 44.150 33.852 -17.641 1.00 0.00 C ATOM 499 O ALA A 34 43.061 34.179 -18.108 1.00 0.00 O ATOM 500 CB ALA A 34 44.729 33.000 -19.952 1.00 0.00 C ATOM 0 H ALA A 34 44.573 31.294 -17.801 1.00 0.00 H new ATOM 0 HA ALA A 34 46.103 33.751 -18.518 1.00 0.00 H new ATOM 0 HB1 ALA A 34 44.553 33.986 -20.383 1.00 0.00 H new ATOM 0 HB2 ALA A 34 45.497 32.484 -20.528 1.00 0.00 H new ATOM 0 HB3 ALA A 34 43.805 32.422 -19.980 1.00 0.00 H new ATOM 506 N LYS A 35 44.482 34.014 -16.355 1.00 0.00 N ATOM 507 CA LYS A 35 43.536 34.318 -15.309 1.00 0.00 C ATOM 508 C LYS A 35 44.132 35.296 -14.309 1.00 0.00 C ATOM 509 O LYS A 35 43.614 36.397 -14.132 1.00 0.00 O ATOM 510 CB LYS A 35 43.155 33.026 -14.585 1.00 0.00 C ATOM 511 CG LYS A 35 42.660 31.936 -15.538 1.00 0.00 C ATOM 512 CD LYS A 35 42.323 30.660 -14.767 1.00 0.00 C ATOM 513 CE LYS A 35 41.043 30.853 -13.949 1.00 0.00 C ATOM 514 NZ LYS A 35 40.466 29.566 -13.527 1.00 0.00 N ATOM 0 H LYS A 35 45.442 33.933 -16.019 1.00 0.00 H new ATOM 0 HA LYS A 35 42.653 34.774 -15.758 1.00 0.00 H new ATOM 0 HB2 LYS A 35 44.019 32.655 -14.034 1.00 0.00 H new ATOM 0 HB3 LYS A 35 42.378 33.241 -13.852 1.00 0.00 H new ATOM 0 HG2 LYS A 35 41.778 32.287 -16.074 1.00 0.00 H new ATOM 0 HG3 LYS A 35 43.424 31.724 -16.286 1.00 0.00 H new ATOM 0 HD2 LYS A 35 42.196 29.830 -15.462 1.00 0.00 H new ATOM 0 HD3 LYS A 35 43.149 30.398 -14.106 1.00 0.00 H new ATOM 0 HE2 LYS A 35 41.261 31.459 -13.070 1.00 0.00 H new ATOM 0 HE3 LYS A 35 40.312 31.402 -14.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 39.428 29.623 -13.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 40.794 28.813 -14.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 40.768 29.352 -12.555 1.00 0.00 H new ATOM 528 N THR A 36 45.169 34.839 -13.598 1.00 0.00 N ATOM 529 CA THR A 36 45.595 35.416 -12.334 1.00 0.00 C ATOM 530 C THR A 36 44.477 35.251 -11.293 1.00 0.00 C ATOM 531 O THR A 36 44.533 35.840 -10.216 1.00 0.00 O ATOM 532 CB THR A 36 46.044 36.874 -12.521 1.00 0.00 C ATOM 533 OG1 THR A 36 46.772 37.005 -13.724 1.00 0.00 O ATOM 534 CG2 THR A 36 46.958 37.315 -11.377 1.00 0.00 C ATOM 0 H THR A 36 45.739 34.047 -13.895 1.00 0.00 H new ATOM 0 HA THR A 36 46.468 34.884 -11.958 1.00 0.00 H new ATOM 0 HB THR A 36 45.147 37.494 -12.541 1.00 0.00 H new ATOM 0 HG1 THR A 36 47.053 37.937 -13.837 1.00 0.00 H new ATOM 0 HG21 THR A 36 47.262 38.350 -11.533 1.00 0.00 H new ATOM 0 HG22 THR A 36 46.423 37.232 -10.431 1.00 0.00 H new ATOM 0 HG23 THR A 36 47.842 36.677 -11.351 1.00 0.00 H new