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 31 CYS SG : rot -24:sc= 0.854 USER MOD Set 1.2: A 36 THR OG1 : rot 180:sc= 0.711 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= -1.53 X(o=-1.5,f=-1.8) USER MOD Single : A 11 LYS NZ :NH3+ 167:sc=-0.00968 (180deg=-0.171) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.119) 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 101:sc= 0.714 USER MOD Single : A 32 LYS NZ :NH3+ 171:sc=-0.00695 (180deg=-0.132) USER MOD Single : A 35 LYS NZ :NH3+ 154:sc= -0.402 (180deg=-1.27) USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 65.123 55.489 9.543 1.00 0.00 N ATOM 30 CA LEU A 3 65.833 54.594 8.646 1.00 0.00 C ATOM 31 C LEU A 3 65.447 53.138 8.885 1.00 0.00 C ATOM 32 O LEU A 3 65.377 52.360 7.936 1.00 0.00 O ATOM 33 CB LEU A 3 67.343 54.783 8.827 1.00 0.00 C ATOM 34 CG LEU A 3 67.789 56.239 8.636 1.00 0.00 C ATOM 35 CD1 LEU A 3 69.297 56.329 8.873 1.00 0.00 C ATOM 36 CD2 LEU A 3 67.472 56.747 7.228 1.00 0.00 C ATOM 0 HA LEU A 3 65.554 54.841 7.622 1.00 0.00 H new ATOM 0 HB2 LEU A 3 67.629 54.448 9.824 1.00 0.00 H new ATOM 0 HB3 LEU A 3 67.871 54.150 8.114 1.00 0.00 H new ATOM 0 HG LEU A 3 67.246 56.859 9.349 1.00 0.00 H new ATOM 0 HD11 LEU A 3 69.625 57.360 8.740 1.00 0.00 H new ATOM 0 HD12 LEU A 3 69.526 56.003 9.888 1.00 0.00 H new ATOM 0 HD13 LEU A 3 69.816 55.688 8.161 1.00 0.00 H new ATOM 0 HD21 LEU A 3 67.803 57.781 7.131 1.00 0.00 H new ATOM 0 HD22 LEU A 3 67.990 56.130 6.494 1.00 0.00 H new ATOM 0 HD23 LEU A 3 66.397 56.692 7.055 1.00 0.00 H new ATOM 48 N ASP A 4 65.200 52.772 10.147 1.00 0.00 N ATOM 49 CA ASP A 4 64.737 51.450 10.523 1.00 0.00 C ATOM 50 C ASP A 4 63.215 51.445 10.515 1.00 0.00 C ATOM 51 O ASP A 4 62.597 50.383 10.534 1.00 0.00 O ATOM 52 CB ASP A 4 65.272 51.120 11.916 1.00 0.00 C ATOM 53 CG ASP A 4 64.944 49.687 12.323 1.00 0.00 C ATOM 54 OD1 ASP A 4 64.154 49.488 13.244 1.00 0.00 O ATOM 55 OD2 ASP A 4 65.574 48.707 11.613 1.00 0.00 O ATOM 0 H ASP A 4 65.321 53.401 10.941 1.00 0.00 H new ATOM 0 HA ASP A 4 65.096 50.698 9.820 1.00 0.00 H new ATOM 0 HB2 ASP A 4 66.352 51.265 11.934 1.00 0.00 H new ATOM 0 HB3 ASP A 4 64.845 51.811 12.643 1.00 0.00 H new ATOM 61 N THR A 5 62.613 52.638 10.504 1.00 0.00 N ATOM 62 CA THR A 5 61.175 52.777 10.547 1.00 0.00 C ATOM 63 C THR A 5 60.568 52.269 9.242 1.00 0.00 C ATOM 64 O THR A 5 59.613 51.496 9.260 1.00 0.00 O ATOM 65 CB THR A 5 60.799 54.235 10.817 1.00 0.00 C ATOM 66 OG1 THR A 5 61.400 54.653 12.023 1.00 0.00 O ATOM 67 CG2 THR A 5 59.282 54.397 10.936 1.00 0.00 C ATOM 0 H THR A 5 63.116 53.524 10.465 1.00 0.00 H new ATOM 0 HA THR A 5 60.771 52.175 11.361 1.00 0.00 H new ATOM 0 HB THR A 5 61.151 54.842 9.983 1.00 0.00 H new ATOM 0 HG1 THR A 5 61.163 55.587 12.200 1.00 0.00 H new ATOM 0 HG21 THR A 5 59.042 55.443 11.128 1.00 0.00 H new ATOM 0 HG22 THR A 5 58.808 54.080 10.007 1.00 0.00 H new ATOM 0 HG23 THR A 5 58.914 53.783 11.758 1.00 0.00 H new ATOM 75 N LEU A 6 61.146 52.693 8.112 1.00 0.00 N ATOM 76 CA LEU A 6 60.764 52.231 6.791 1.00 0.00 C ATOM 77 C LEU A 6 60.946 50.718 6.678 1.00 0.00 C ATOM 78 O LEU A 6 60.120 50.044 6.066 1.00 0.00 O ATOM 79 CB LEU A 6 61.618 52.947 5.742 1.00 0.00 C ATOM 80 CG LEU A 6 61.435 54.471 5.749 1.00 0.00 C ATOM 81 CD1 LEU A 6 62.412 55.091 4.748 1.00 0.00 C ATOM 82 CD2 LEU A 6 60.008 54.871 5.364 1.00 0.00 C ATOM 0 H LEU A 6 61.903 53.377 8.100 1.00 0.00 H new ATOM 0 HA LEU A 6 59.712 52.459 6.622 1.00 0.00 H new ATOM 0 HB2 LEU A 6 62.668 52.713 5.917 1.00 0.00 H new ATOM 0 HB3 LEU A 6 61.366 52.562 4.754 1.00 0.00 H new ATOM 0 HG LEU A 6 61.628 54.833 6.759 1.00 0.00 H new ATOM 0 HD11 LEU A 6 62.291 56.174 4.744 1.00 0.00 H new ATOM 0 HD12 LEU A 6 63.434 54.841 5.034 1.00 0.00 H new ATOM 0 HD13 LEU A 6 62.209 54.700 3.751 1.00 0.00 H new ATOM 0 HD21 LEU A 6 59.918 55.957 5.380 1.00 0.00 H new ATOM 0 HD22 LEU A 6 59.785 54.503 4.363 1.00 0.00 H new ATOM 0 HD23 LEU A 6 59.304 54.438 6.075 1.00 0.00 H new ATOM 94 N LYS A 7 62.021 50.188 7.274 1.00 0.00 N ATOM 95 CA LYS A 7 62.306 48.762 7.274 1.00 0.00 C ATOM 96 C LYS A 7 61.211 48.013 8.029 1.00 0.00 C ATOM 97 O LYS A 7 60.645 47.053 7.511 1.00 0.00 O ATOM 98 CB LYS A 7 63.673 48.496 7.911 1.00 0.00 C ATOM 99 CG LYS A 7 64.802 49.263 7.217 1.00 0.00 C ATOM 100 CD LYS A 7 64.902 48.871 5.742 1.00 0.00 C ATOM 101 CE LYS A 7 66.082 49.590 5.088 1.00 0.00 C ATOM 102 NZ LYS A 7 66.208 49.226 3.668 1.00 0.00 N ATOM 0 H LYS A 7 62.716 50.745 7.770 1.00 0.00 H new ATOM 0 HA LYS A 7 62.329 48.404 6.245 1.00 0.00 H new ATOM 0 HB2 LYS A 7 63.641 48.777 8.964 1.00 0.00 H new ATOM 0 HB3 LYS A 7 63.887 47.428 7.873 1.00 0.00 H new ATOM 0 HG2 LYS A 7 64.624 50.335 7.301 1.00 0.00 H new ATOM 0 HG3 LYS A 7 65.748 49.057 7.717 1.00 0.00 H new ATOM 0 HD2 LYS A 7 65.028 47.792 5.652 1.00 0.00 H new ATOM 0 HD3 LYS A 7 63.977 49.128 5.225 1.00 0.00 H new ATOM 0 HE2 LYS A 7 65.950 50.668 5.179 1.00 0.00 H new ATOM 0 HE3 LYS A 7 67.002 49.336 5.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 67.017 49.729 3.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 66.358 48.200 3.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 65.338 49.491 3.163 1.00 0.00 H new ATOM 116 N GLN A 8 60.912 48.468 9.250 1.00 0.00 N ATOM 117 CA GLN A 8 59.862 47.919 10.088 1.00 0.00 C ATOM 118 C GLN A 8 58.526 47.989 9.355 1.00 0.00 C ATOM 119 O GLN A 8 57.802 46.998 9.288 1.00 0.00 O ATOM 120 CB GLN A 8 59.830 48.707 11.402 1.00 0.00 C ATOM 121 CG GLN A 8 58.937 48.056 12.461 1.00 0.00 C ATOM 122 CD GLN A 8 57.449 48.192 12.147 1.00 0.00 C ATOM 123 OE1 GLN A 8 56.979 49.275 11.805 1.00 0.00 O ATOM 124 NE2 GLN A 8 56.705 47.089 12.265 1.00 0.00 N ATOM 0 H GLN A 8 61.409 49.245 9.685 1.00 0.00 H new ATOM 0 HA GLN A 8 60.056 46.870 10.312 1.00 0.00 H new ATOM 0 HB2 GLN A 8 60.844 48.795 11.792 1.00 0.00 H new ATOM 0 HB3 GLN A 8 59.475 49.719 11.205 1.00 0.00 H new ATOM 0 HG2 GLN A 8 59.191 46.999 12.544 1.00 0.00 H new ATOM 0 HG3 GLN A 8 59.142 48.510 13.431 1.00 0.00 H new ATOM 0 HE21 GLN A 8 57.137 46.211 12.552 1.00 0.00 H new ATOM 0 HE22 GLN A 8 55.705 47.125 12.068 1.00 0.00 H new ATOM 133 N PHE A 9 58.214 49.164 8.800 1.00 0.00 N ATOM 134 CA PHE A 9 56.999 49.391 8.039 1.00 0.00 C ATOM 135 C PHE A 9 56.946 48.475 6.818 1.00 0.00 C ATOM 136 O PHE A 9 55.909 47.874 6.545 1.00 0.00 O ATOM 137 CB PHE A 9 56.929 50.862 7.629 1.00 0.00 C ATOM 138 CG PHE A 9 55.683 51.227 6.852 1.00 0.00 C ATOM 139 CD1 PHE A 9 54.474 51.454 7.529 1.00 0.00 C ATOM 140 CD2 PHE A 9 55.734 51.344 5.453 1.00 0.00 C ATOM 141 CE1 PHE A 9 53.323 51.809 6.811 1.00 0.00 C ATOM 142 CE2 PHE A 9 54.582 51.702 4.736 1.00 0.00 C ATOM 143 CZ PHE A 9 53.378 51.938 5.415 1.00 0.00 C ATOM 0 H PHE A 9 58.810 49.989 8.872 1.00 0.00 H new ATOM 0 HA PHE A 9 56.135 49.155 8.660 1.00 0.00 H new ATOM 0 HB2 PHE A 9 56.980 51.481 8.525 1.00 0.00 H new ATOM 0 HB3 PHE A 9 57.804 51.102 7.025 1.00 0.00 H new ATOM 0 HD1 PHE A 9 54.431 51.355 8.604 1.00 0.00 H new ATOM 0 HD2 PHE A 9 56.660 51.158 4.929 1.00 0.00 H new ATOM 0 HE1 PHE A 9 52.394 51.983 7.333 1.00 0.00 H new ATOM 0 HE2 PHE A 9 54.623 51.796 3.661 1.00 0.00 H new ATOM 0 HZ PHE A 9 52.493 52.219 4.863 1.00 0.00 H new ATOM 153 N ALA A 10 58.066 48.360 6.095 1.00 0.00 N ATOM 154 CA ALA A 10 58.172 47.468 4.952 1.00 0.00 C ATOM 155 C ALA A 10 58.026 46.016 5.400 1.00 0.00 C ATOM 156 O ALA A 10 57.331 45.241 4.747 1.00 0.00 O ATOM 157 CB ALA A 10 59.507 47.693 4.242 1.00 0.00 C ATOM 0 H ALA A 10 58.918 48.885 6.291 1.00 0.00 H new ATOM 0 HA ALA A 10 57.367 47.685 4.250 1.00 0.00 H new ATOM 0 HB1 ALA A 10 59.582 47.022 3.386 1.00 0.00 H new ATOM 0 HB2 ALA A 10 59.567 48.726 3.900 1.00 0.00 H new ATOM 0 HB3 ALA A 10 60.325 47.491 4.933 1.00 0.00 H new ATOM 163 N LYS A 11 58.648 45.662 6.532 1.00 0.00 N ATOM 164 CA LYS A 11 58.458 44.364 7.162 1.00 0.00 C ATOM 165 C LYS A 11 57.189 44.396 8.014 1.00 0.00 C ATOM 166 O LYS A 11 57.165 43.885 9.132 1.00 0.00 O ATOM 167 CB LYS A 11 59.692 44.003 7.997 1.00 0.00 C ATOM 168 CG LYS A 11 60.953 43.882 7.135 1.00 0.00 C ATOM 169 CD LYS A 11 60.813 42.746 6.117 1.00 0.00 C ATOM 170 CE LYS A 11 62.076 42.610 5.263 1.00 0.00 C ATOM 171 NZ LYS A 11 63.242 42.210 6.066 1.00 0.00 N ATOM 0 H LYS A 11 59.295 46.272 7.031 1.00 0.00 H new ATOM 0 HA LYS A 11 58.338 43.593 6.401 1.00 0.00 H new ATOM 0 HB2 LYS A 11 59.847 44.764 8.762 1.00 0.00 H new ATOM 0 HB3 LYS A 11 59.516 43.061 8.516 1.00 0.00 H new ATOM 0 HG2 LYS A 11 61.134 44.822 6.614 1.00 0.00 H new ATOM 0 HG3 LYS A 11 61.818 43.700 7.773 1.00 0.00 H new ATOM 0 HD2 LYS A 11 60.621 41.808 6.638 1.00 0.00 H new ATOM 0 HD3 LYS A 11 59.954 42.935 5.473 1.00 0.00 H new ATOM 0 HE2 LYS A 11 61.906 41.873 4.478 1.00 0.00 H new ATOM 0 HE3 LYS A 11 62.284 43.559 4.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 64.014 41.917 5.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 63.556 43.014 6.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 62.981 41.417 6.686 1.00 0.00 H new ATOM 185 N GLY A 12 56.133 45.002 7.464 1.00 0.00 N ATOM 186 CA GLY A 12 54.821 45.084 8.079 1.00 0.00 C ATOM 187 C GLY A 12 53.775 45.314 6.999 1.00 0.00 C ATOM 188 O GLY A 12 52.720 44.683 7.026 1.00 0.00 O ATOM 0 H GLY A 12 56.177 45.459 6.553 1.00 0.00 H new ATOM 0 HA2 GLY A 12 54.603 44.165 8.623 1.00 0.00 H new ATOM 0 HA3 GLY A 12 54.797 45.897 8.805 1.00 0.00 H new ATOM 192 N VAL A 13 54.124 46.122 5.991 1.00 0.00 N ATOM 193 CA VAL A 13 53.538 45.978 4.670 1.00 0.00 C ATOM 194 C VAL A 13 54.390 44.954 3.921 1.00 0.00 C ATOM 195 O VAL A 13 54.807 45.162 2.784 1.00 0.00 O ATOM 196 CB VAL A 13 53.493 47.333 3.959 1.00 0.00 C ATOM 197 CG1 VAL A 13 52.606 47.266 2.711 1.00 0.00 C ATOM 198 CG2 VAL A 13 52.936 48.421 4.881 1.00 0.00 C ATOM 0 H VAL A 13 54.806 46.876 6.072 1.00 0.00 H new ATOM 0 HA VAL A 13 52.506 45.630 4.720 1.00 0.00 H new ATOM 0 HB VAL A 13 54.517 47.578 3.676 1.00 0.00 H new ATOM 0 HG11 VAL A 13 52.590 48.241 2.223 1.00 0.00 H new ATOM 0 HG12 VAL A 13 53.004 46.522 2.021 1.00 0.00 H new ATOM 0 HG13 VAL A 13 51.592 46.988 3.000 1.00 0.00 H new ATOM 0 HG21 VAL A 13 52.916 49.373 4.350 1.00 0.00 H new ATOM 0 HG22 VAL A 13 51.925 48.155 5.188 1.00 0.00 H new ATOM 0 HG23 VAL A 13 53.571 48.511 5.762 1.00 0.00 H new ATOM 208 N GLY A 14 54.651 43.843 4.612 1.00 0.00 N ATOM 209 CA GLY A 14 55.336 42.665 4.124 1.00 0.00 C ATOM 210 C GLY A 14 54.559 41.461 4.639 1.00 0.00 C ATOM 211 O GLY A 14 54.391 40.473 3.929 1.00 0.00 O ATOM 0 H GLY A 14 54.368 43.745 5.587 1.00 0.00 H new ATOM 0 HA2 GLY A 14 55.375 42.663 3.035 1.00 0.00 H new ATOM 0 HA3 GLY A 14 56.366 42.641 4.479 1.00 0.00 H new ATOM 215 N LYS A 15 54.037 41.586 5.865 1.00 0.00 N ATOM 216 CA LYS A 15 53.085 40.652 6.433 1.00 0.00 C ATOM 217 C LYS A 15 51.777 40.731 5.651 1.00 0.00 C ATOM 218 O LYS A 15 51.150 39.710 5.382 1.00 0.00 O ATOM 219 CB LYS A 15 52.836 41.001 7.902 1.00 0.00 C ATOM 220 CG LYS A 15 54.118 41.152 8.733 1.00 0.00 C ATOM 221 CD LYS A 15 54.669 39.843 9.305 1.00 0.00 C ATOM 222 CE LYS A 15 54.986 38.782 8.250 1.00 0.00 C ATOM 223 NZ LYS A 15 55.773 37.681 8.828 1.00 0.00 N ATOM 0 H LYS A 15 54.274 42.355 6.492 1.00 0.00 H new ATOM 0 HA LYS A 15 53.483 39.639 6.372 1.00 0.00 H new ATOM 0 HB2 LYS A 15 52.270 41.931 7.953 1.00 0.00 H new ATOM 0 HB3 LYS A 15 52.215 40.225 8.349 1.00 0.00 H new ATOM 0 HG2 LYS A 15 54.886 41.612 8.111 1.00 0.00 H new ATOM 0 HG3 LYS A 15 53.922 41.838 9.557 1.00 0.00 H new ATOM 0 HD2 LYS A 15 55.576 40.060 9.870 1.00 0.00 H new ATOM 0 HD3 LYS A 15 53.945 39.434 10.009 1.00 0.00 H new ATOM 0 HE2 LYS A 15 54.058 38.390 7.833 1.00 0.00 H new ATOM 0 HE3 LYS A 15 55.539 39.236 7.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 55.975 36.975 8.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 56.668 38.054 9.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 55.233 37.235 9.597 1.00 0.00 H new ATOM 237 N ASP A 16 51.384 41.955 5.279 1.00 0.00 N ATOM 238 CA ASP A 16 50.226 42.228 4.444 1.00 0.00 C ATOM 239 C ASP A 16 50.418 41.663 3.036 1.00 0.00 C ATOM 240 O ASP A 16 49.439 41.376 2.352 1.00 0.00 O ATOM 241 CB ASP A 16 50.018 43.742 4.373 1.00 0.00 C ATOM 242 CG ASP A 16 49.577 44.316 5.715 1.00 0.00 C ATOM 243 OD1 ASP A 16 48.398 44.622 5.881 1.00 0.00 O ATOM 244 OD2 ASP A 16 50.556 44.456 6.655 1.00 0.00 O ATOM 0 H ASP A 16 51.881 42.800 5.562 1.00 0.00 H new ATOM 0 HA ASP A 16 49.351 41.747 4.881 1.00 0.00 H new ATOM 0 HB2 ASP A 16 50.945 44.222 4.059 1.00 0.00 H new ATOM 0 HB3 ASP A 16 49.268 43.971 3.616 1.00 0.00 H new ATOM 250 N LEU A 17 51.675 41.520 2.602 1.00 0.00 N ATOM 251 CA LEU A 17 52.025 40.982 1.305 1.00 0.00 C ATOM 252 C LEU A 17 52.187 39.479 1.434 1.00 0.00 C ATOM 253 O LEU A 17 51.751 38.731 0.561 1.00 0.00 O ATOM 254 CB LEU A 17 53.330 41.605 0.815 1.00 0.00 C ATOM 255 CG LEU A 17 53.278 43.136 0.753 1.00 0.00 C ATOM 256 CD1 LEU A 17 54.599 43.657 0.181 1.00 0.00 C ATOM 257 CD2 LEU A 17 52.130 43.629 -0.130 1.00 0.00 C ATOM 0 H LEU A 17 52.486 41.784 3.162 1.00 0.00 H new ATOM 0 HA LEU A 17 51.240 41.212 0.585 1.00 0.00 H new ATOM 0 HB2 LEU A 17 54.142 41.301 1.476 1.00 0.00 H new ATOM 0 HB3 LEU A 17 53.563 41.215 -0.176 1.00 0.00 H new ATOM 0 HG LEU A 17 53.115 43.509 1.764 1.00 0.00 H new ATOM 0 HD11 LEU A 17 54.571 44.746 0.133 1.00 0.00 H new ATOM 0 HD12 LEU A 17 55.422 43.343 0.823 1.00 0.00 H new ATOM 0 HD13 LEU A 17 54.746 43.254 -0.821 1.00 0.00 H new ATOM 0 HD21 LEU A 17 52.127 44.719 -0.148 1.00 0.00 H new ATOM 0 HD22 LEU A 17 52.262 43.250 -1.143 1.00 0.00 H new ATOM 0 HD23 LEU A 17 51.182 43.270 0.271 1.00 0.00 H new ATOM 269 N VAL A 18 52.795 39.044 2.544 1.00 0.00 N ATOM 270 CA VAL A 18 52.835 37.634 2.871 1.00 0.00 C ATOM 271 C VAL A 18 51.407 37.152 3.127 1.00 0.00 C ATOM 272 O VAL A 18 51.082 36.003 2.834 1.00 0.00 O ATOM 273 CB VAL A 18 53.757 37.415 4.075 1.00 0.00 C ATOM 274 CG1 VAL A 18 53.546 36.037 4.701 1.00 0.00 C ATOM 275 CG2 VAL A 18 55.220 37.534 3.640 1.00 0.00 C ATOM 0 H VAL A 18 53.260 39.651 3.219 1.00 0.00 H new ATOM 0 HA VAL A 18 53.243 37.050 2.046 1.00 0.00 H new ATOM 0 HB VAL A 18 53.515 38.178 4.815 1.00 0.00 H new ATOM 0 HG11 VAL A 18 54.217 35.917 5.552 1.00 0.00 H new ATOM 0 HG12 VAL A 18 52.513 35.944 5.037 1.00 0.00 H new ATOM 0 HG13 VAL A 18 53.757 35.265 3.961 1.00 0.00 H new ATOM 0 HG21 VAL A 18 55.870 37.377 4.501 1.00 0.00 H new ATOM 0 HG22 VAL A 18 55.436 36.782 2.881 1.00 0.00 H new ATOM 0 HG23 VAL A 18 55.397 38.527 3.228 1.00 0.00 H new ATOM 285 N LYS A 19 50.550 38.046 3.635 1.00 0.00 N ATOM 286 CA LYS A 19 49.135 37.768 3.828 1.00 0.00 C ATOM 287 C LYS A 19 48.428 37.716 2.476 1.00 0.00 C ATOM 288 O LYS A 19 47.527 36.905 2.273 1.00 0.00 O ATOM 289 CB LYS A 19 48.527 38.843 4.727 1.00 0.00 C ATOM 290 CG LYS A 19 47.074 38.500 5.063 1.00 0.00 C ATOM 291 CD LYS A 19 46.548 39.496 6.096 1.00 0.00 C ATOM 292 CE LYS A 19 45.071 39.245 6.405 1.00 0.00 C ATOM 293 NZ LYS A 19 44.860 37.921 7.012 1.00 0.00 N ATOM 0 H LYS A 19 50.827 38.985 3.923 1.00 0.00 H new ATOM 0 HA LYS A 19 49.010 36.799 4.312 1.00 0.00 H new ATOM 0 HB2 LYS A 19 49.108 38.929 5.645 1.00 0.00 H new ATOM 0 HB3 LYS A 19 48.573 39.811 4.228 1.00 0.00 H new ATOM 0 HG2 LYS A 19 46.462 38.535 4.162 1.00 0.00 H new ATOM 0 HG3 LYS A 19 47.009 37.484 5.453 1.00 0.00 H new ATOM 0 HD2 LYS A 19 47.133 39.416 7.013 1.00 0.00 H new ATOM 0 HD3 LYS A 19 46.677 40.512 5.723 1.00 0.00 H new ATOM 0 HE2 LYS A 19 44.704 40.018 7.080 1.00 0.00 H new ATOM 0 HE3 LYS A 19 44.489 39.321 5.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 43.874 37.839 7.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 45.059 37.181 6.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 45.498 37.806 7.825 1.00 0.00 H new ATOM 307 N GLY A 20 48.854 38.585 1.555 1.00 0.00 N ATOM 308 CA GLY A 20 48.328 38.664 0.206 1.00 0.00 C ATOM 309 C GLY A 20 48.783 37.456 -0.603 1.00 0.00 C ATOM 310 O GLY A 20 47.992 36.867 -1.336 1.00 0.00 O ATOM 0 H GLY A 20 49.591 39.265 1.739 1.00 0.00 H new ATOM 0 HA2 GLY A 20 47.239 38.704 0.233 1.00 0.00 H new ATOM 0 HA3 GLY A 20 48.669 39.582 -0.273 1.00 0.00 H new ATOM 314 N ALA A 21 50.053 37.072 -0.444 1.00 0.00 N ATOM 315 CA ALA A 21 50.564 35.833 -0.996 1.00 0.00 C ATOM 316 C ALA A 21 49.847 34.647 -0.360 1.00 0.00 C ATOM 317 O ALA A 21 49.590 33.649 -1.030 1.00 0.00 O ATOM 318 CB ALA A 21 52.072 35.749 -0.763 1.00 0.00 C ATOM 0 H ALA A 21 50.746 37.615 0.070 1.00 0.00 H new ATOM 0 HA ALA A 21 50.379 35.808 -2.070 1.00 0.00 H new ATOM 0 HB1 ALA A 21 52.453 34.816 -1.179 1.00 0.00 H new ATOM 0 HB2 ALA A 21 52.563 36.591 -1.251 1.00 0.00 H new ATOM 0 HB3 ALA A 21 52.277 35.779 0.307 1.00 0.00 H new ATOM 324 N ALA A 22 49.518 34.768 0.932 1.00 0.00 N ATOM 325 CA ALA A 22 48.838 33.721 1.675 1.00 0.00 C ATOM 326 C ALA A 22 47.318 33.867 1.592 1.00 0.00 C ATOM 327 O ALA A 22 46.610 33.456 2.510 1.00 0.00 O ATOM 328 CB ALA A 22 49.320 33.722 3.127 1.00 0.00 C ATOM 0 H ALA A 22 49.720 35.601 1.486 1.00 0.00 H new ATOM 0 HA ALA A 22 49.086 32.760 1.224 1.00 0.00 H new ATOM 0 HB1 ALA A 22 48.808 32.935 3.681 1.00 0.00 H new ATOM 0 HB2 ALA A 22 50.395 33.543 3.154 1.00 0.00 H new ATOM 0 HB3 ALA A 22 49.101 34.688 3.582 1.00 0.00 H new ATOM 358 N VAL A 25 47.028 30.459 -2.425 1.00 0.00 N ATOM 359 CA VAL A 25 48.130 30.021 -3.261 1.00 0.00 C ATOM 360 C VAL A 25 47.653 29.018 -4.306 1.00 0.00 C ATOM 361 O VAL A 25 48.004 29.127 -5.479 1.00 0.00 O ATOM 362 CB VAL A 25 49.247 29.440 -2.384 1.00 0.00 C ATOM 363 CG1 VAL A 25 49.783 30.522 -1.447 1.00 0.00 C ATOM 364 CG2 VAL A 25 48.811 28.232 -1.548 1.00 0.00 C ATOM 0 HA VAL A 25 48.532 30.878 -3.801 1.00 0.00 H new ATOM 0 HB VAL A 25 50.020 29.092 -3.069 1.00 0.00 H new ATOM 0 HG11 VAL A 25 50.576 30.105 -0.826 1.00 0.00 H new ATOM 0 HG12 VAL A 25 50.180 31.349 -2.036 1.00 0.00 H new ATOM 0 HG13 VAL A 25 48.976 30.884 -0.810 1.00 0.00 H new ATOM 0 HG21 VAL A 25 49.654 27.877 -0.955 1.00 0.00 H new ATOM 0 HG22 VAL A 25 47.997 28.524 -0.884 1.00 0.00 H new ATOM 0 HG23 VAL A 25 48.472 27.435 -2.210 1.00 0.00 H new ATOM 374 N LEU A 26 46.830 28.062 -3.868 1.00 0.00 N ATOM 375 CA LEU A 26 46.217 27.057 -4.720 1.00 0.00 C ATOM 376 C LEU A 26 45.403 27.713 -5.834 1.00 0.00 C ATOM 377 O LEU A 26 45.395 27.223 -6.961 1.00 0.00 O ATOM 378 CB LEU A 26 45.320 26.145 -3.878 1.00 0.00 C ATOM 379 CG LEU A 26 46.062 25.443 -2.732 1.00 0.00 C ATOM 380 CD1 LEU A 26 45.067 24.581 -1.954 1.00 0.00 C ATOM 381 CD2 LEU A 26 47.194 24.553 -3.252 1.00 0.00 C ATOM 0 H LEU A 26 46.569 27.969 -2.886 1.00 0.00 H new ATOM 0 HA LEU A 26 47.006 26.462 -5.181 1.00 0.00 H new ATOM 0 HB2 LEU A 26 44.503 26.735 -3.463 1.00 0.00 H new ATOM 0 HB3 LEU A 26 44.872 25.391 -4.526 1.00 0.00 H new ATOM 0 HG LEU A 26 46.501 26.207 -2.090 1.00 0.00 H new ATOM 0 HD11 LEU A 26 45.583 24.077 -1.137 1.00 0.00 H new ATOM 0 HD12 LEU A 26 44.277 25.213 -1.549 1.00 0.00 H new ATOM 0 HD13 LEU A 26 44.631 23.837 -2.621 1.00 0.00 H new ATOM 0 HD21 LEU A 26 47.695 24.073 -2.411 1.00 0.00 H new ATOM 0 HD22 LEU A 26 46.783 23.790 -3.912 1.00 0.00 H new ATOM 0 HD23 LEU A 26 47.911 25.161 -3.803 1.00 0.00 H new ATOM 393 N SER A 27 44.725 28.822 -5.519 1.00 0.00 N ATOM 394 CA SER A 27 43.924 29.562 -6.478 1.00 0.00 C ATOM 395 C SER A 27 44.808 30.456 -7.345 1.00 0.00 C ATOM 396 O SER A 27 44.589 30.552 -8.551 1.00 0.00 O ATOM 397 CB SER A 27 42.875 30.392 -5.736 1.00 0.00 C ATOM 398 OG SER A 27 42.078 29.550 -4.931 1.00 0.00 O ATOM 0 H SER A 27 44.722 29.227 -4.583 1.00 0.00 H new ATOM 0 HA SER A 27 43.417 28.857 -7.137 1.00 0.00 H new ATOM 0 HB2 SER A 27 43.365 31.144 -5.117 1.00 0.00 H new ATOM 0 HB3 SER A 27 42.249 30.926 -6.451 1.00 0.00 H new ATOM 0 HG SER A 27 41.409 30.087 -4.457 1.00 0.00 H new ATOM 404 N THR A 28 45.798 31.113 -6.730 1.00 0.00 N ATOM 405 CA THR A 28 46.683 32.044 -7.413 1.00 0.00 C ATOM 406 C THR A 28 47.544 31.325 -8.449 1.00 0.00 C ATOM 407 O THR A 28 47.620 31.768 -9.593 1.00 0.00 O ATOM 408 CB THR A 28 47.557 32.773 -6.387 1.00 0.00 C ATOM 409 OG1 THR A 28 46.732 33.441 -5.456 1.00 0.00 O ATOM 410 CG2 THR A 28 48.464 33.799 -7.070 1.00 0.00 C ATOM 0 H THR A 28 46.003 31.008 -5.736 1.00 0.00 H new ATOM 0 HA THR A 28 46.076 32.777 -7.945 1.00 0.00 H new ATOM 0 HB THR A 28 48.179 32.034 -5.882 1.00 0.00 H new ATOM 0 HG1 THR A 28 47.291 33.906 -4.799 1.00 0.00 H new ATOM 0 HG21 THR A 28 49.074 34.302 -6.320 1.00 0.00 H new ATOM 0 HG22 THR A 28 49.113 33.292 -7.785 1.00 0.00 H new ATOM 0 HG23 THR A 28 47.852 34.534 -7.593 1.00 0.00 H new ATOM 418 N VAL A 29 48.203 30.232 -8.045 1.00 0.00 N ATOM 419 CA VAL A 29 49.103 29.487 -8.915 1.00 0.00 C ATOM 420 C VAL A 29 48.358 28.958 -10.137 1.00 0.00 C ATOM 421 O VAL A 29 48.867 29.016 -11.254 1.00 0.00 O ATOM 422 CB VAL A 29 49.784 28.366 -8.120 1.00 0.00 C ATOM 423 CG1 VAL A 29 48.843 27.205 -7.787 1.00 0.00 C ATOM 424 CG2 VAL A 29 50.995 27.831 -8.887 1.00 0.00 C ATOM 0 H VAL A 29 48.123 29.844 -7.105 1.00 0.00 H new ATOM 0 HA VAL A 29 49.882 30.153 -9.285 1.00 0.00 H new ATOM 0 HB VAL A 29 50.099 28.810 -7.176 1.00 0.00 H new ATOM 0 HG11 VAL A 29 49.387 26.446 -7.224 1.00 0.00 H new ATOM 0 HG12 VAL A 29 48.009 27.573 -7.189 1.00 0.00 H new ATOM 0 HG13 VAL A 29 48.462 26.769 -8.711 1.00 0.00 H new ATOM 0 HG21 VAL A 29 51.468 27.036 -8.311 1.00 0.00 H new ATOM 0 HG22 VAL A 29 50.671 27.437 -9.850 1.00 0.00 H new ATOM 0 HG23 VAL A 29 51.710 28.638 -9.047 1.00 0.00 H new ATOM 434 N SER A 30 47.138 28.464 -9.915 1.00 0.00 N ATOM 435 CA SER A 30 46.272 27.983 -10.973 1.00 0.00 C ATOM 436 C SER A 30 45.750 29.153 -11.797 1.00 0.00 C ATOM 437 O SER A 30 45.796 29.117 -13.025 1.00 0.00 O ATOM 438 CB SER A 30 45.121 27.188 -10.357 1.00 0.00 C ATOM 439 OG SER A 30 45.631 26.105 -9.612 1.00 0.00 O ATOM 0 H SER A 30 46.727 28.390 -8.984 1.00 0.00 H new ATOM 0 HA SER A 30 46.834 27.329 -11.640 1.00 0.00 H new ATOM 0 HB2 SER A 30 44.524 27.835 -9.714 1.00 0.00 H new ATOM 0 HB3 SER A 30 44.460 26.821 -11.142 1.00 0.00 H new ATOM 0 HG SER A 30 45.621 26.330 -8.658 1.00 0.00 H new ATOM 445 N CYS A 31 45.276 30.199 -11.113 1.00 0.00 N ATOM 446 CA CYS A 31 44.839 31.430 -11.745 1.00 0.00 C ATOM 447 C CYS A 31 46.009 32.152 -12.419 1.00 0.00 C ATOM 448 O CYS A 31 45.790 33.094 -13.177 1.00 0.00 O ATOM 449 CB CYS A 31 44.194 32.327 -10.686 1.00 0.00 C ATOM 450 SG CYS A 31 43.435 33.841 -11.329 1.00 0.00 S ATOM 0 H CYS A 31 45.187 30.207 -10.097 1.00 0.00 H new ATOM 0 HA CYS A 31 44.112 31.193 -12.522 1.00 0.00 H new ATOM 0 HB2 CYS A 31 43.433 31.752 -10.158 1.00 0.00 H new ATOM 0 HB3 CYS A 31 44.952 32.601 -9.952 1.00 0.00 H new ATOM 0 HG CYS A 31 43.994 34.161 -12.458 1.00 0.00 H new ATOM 455 N LYS A 32 47.249 31.729 -12.143 1.00 0.00 N ATOM 456 CA LYS A 32 48.432 32.425 -12.597 1.00 0.00 C ATOM 457 C LYS A 32 48.808 31.932 -13.989 1.00 0.00 C ATOM 458 O LYS A 32 49.879 31.371 -14.210 1.00 0.00 O ATOM 459 CB LYS A 32 49.546 32.258 -11.566 1.00 0.00 C ATOM 460 CG LYS A 32 50.769 33.041 -12.031 1.00 0.00 C ATOM 461 CD LYS A 32 51.501 33.680 -10.850 1.00 0.00 C ATOM 462 CE LYS A 32 51.974 32.646 -9.825 1.00 0.00 C ATOM 463 NZ LYS A 32 52.864 31.643 -10.431 1.00 0.00 N ATOM 0 H LYS A 32 47.447 30.891 -11.596 1.00 0.00 H new ATOM 0 HA LYS A 32 48.247 33.496 -12.686 1.00 0.00 H new ATOM 0 HB2 LYS A 32 49.215 32.618 -10.592 1.00 0.00 H new ATOM 0 HB3 LYS A 32 49.796 31.204 -11.448 1.00 0.00 H new ATOM 0 HG2 LYS A 32 51.447 32.376 -12.566 1.00 0.00 H new ATOM 0 HG3 LYS A 32 50.462 33.816 -12.734 1.00 0.00 H new ATOM 0 HD2 LYS A 32 52.360 34.240 -11.219 1.00 0.00 H new ATOM 0 HD3 LYS A 32 50.840 34.396 -10.361 1.00 0.00 H new ATOM 0 HE2 LYS A 32 52.496 33.152 -9.013 1.00 0.00 H new ATOM 0 HE3 LYS A 32 51.110 32.147 -9.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 53.283 31.054 -9.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 52.318 31.042 -11.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 53.621 32.124 -10.958 1.00 0.00 H new ATOM 477 N LEU A 33 47.901 32.184 -14.934 1.00 0.00 N ATOM 478 CA LEU A 33 48.159 32.030 -16.355 1.00 0.00 C ATOM 479 C LEU A 33 49.140 33.127 -16.757 1.00 0.00 C ATOM 480 O LEU A 33 50.241 32.839 -17.223 1.00 0.00 O ATOM 481 CB LEU A 33 46.828 32.110 -17.114 1.00 0.00 C ATOM 482 CG LEU A 33 46.921 31.676 -18.584 1.00 0.00 C ATOM 483 CD1 LEU A 33 45.502 31.489 -19.125 1.00 0.00 C ATOM 484 CD2 LEU A 33 47.638 32.706 -19.462 1.00 0.00 C ATOM 0 H LEU A 33 46.956 32.505 -14.725 1.00 0.00 H new ATOM 0 HA LEU A 33 48.602 31.064 -16.597 1.00 0.00 H new ATOM 0 HB2 LEU A 33 46.094 31.484 -16.607 1.00 0.00 H new ATOM 0 HB3 LEU A 33 46.458 33.134 -17.071 1.00 0.00 H new ATOM 0 HG LEU A 33 47.498 30.752 -18.618 1.00 0.00 H new ATOM 0 HD11 LEU A 33 45.549 31.180 -20.169 1.00 0.00 H new ATOM 0 HD12 LEU A 33 44.989 30.724 -18.543 1.00 0.00 H new ATOM 0 HD13 LEU A 33 44.957 32.430 -19.049 1.00 0.00 H new ATOM 0 HD21 LEU A 33 47.674 32.346 -20.490 1.00 0.00 H new ATOM 0 HD22 LEU A 33 47.098 33.652 -19.428 1.00 0.00 H new ATOM 0 HD23 LEU A 33 48.653 32.854 -19.094 1.00 0.00 H new ATOM 496 N ALA A 34 48.745 34.383 -16.520 1.00 0.00 N ATOM 497 CA ALA A 34 49.605 35.545 -16.661 1.00 0.00 C ATOM 498 C ALA A 34 49.301 36.520 -15.525 1.00 0.00 C ATOM 499 O ALA A 34 49.111 37.712 -15.759 1.00 0.00 O ATOM 500 CB ALA A 34 49.379 36.180 -18.034 1.00 0.00 C ATOM 0 H ALA A 34 47.799 34.616 -16.219 1.00 0.00 H new ATOM 0 HA ALA A 34 50.656 35.261 -16.597 1.00 0.00 H new ATOM 0 HB1 ALA A 34 50.024 37.052 -18.142 1.00 0.00 H new ATOM 0 HB2 ALA A 34 49.615 35.456 -18.813 1.00 0.00 H new ATOM 0 HB3 ALA A 34 48.337 36.485 -18.127 1.00 0.00 H new ATOM 506 N LYS A 35 49.245 35.991 -14.296 1.00 0.00 N ATOM 507 CA LYS A 35 48.895 36.722 -13.091 1.00 0.00 C ATOM 508 C LYS A 35 47.616 37.530 -13.293 1.00 0.00 C ATOM 509 O LYS A 35 47.603 38.743 -13.090 1.00 0.00 O ATOM 510 CB LYS A 35 50.063 37.606 -12.646 1.00 0.00 C ATOM 511 CG LYS A 35 51.332 36.810 -12.311 1.00 0.00 C ATOM 512 CD LYS A 35 51.229 35.961 -11.035 1.00 0.00 C ATOM 513 CE LYS A 35 51.583 36.732 -9.757 1.00 0.00 C ATOM 514 NZ LYS A 35 50.606 37.784 -9.437 1.00 0.00 N ATOM 0 H LYS A 35 49.451 35.008 -14.117 1.00 0.00 H new ATOM 0 HA LYS A 35 48.698 36.005 -12.294 1.00 0.00 H new ATOM 0 HB2 LYS A 35 50.289 38.322 -13.436 1.00 0.00 H new ATOM 0 HB3 LYS A 35 49.761 38.181 -11.771 1.00 0.00 H new ATOM 0 HG2 LYS A 35 51.568 36.156 -13.150 1.00 0.00 H new ATOM 0 HG3 LYS A 35 52.165 37.505 -12.204 1.00 0.00 H new ATOM 0 HD2 LYS A 35 50.214 35.574 -10.947 1.00 0.00 H new ATOM 0 HD3 LYS A 35 51.892 35.100 -11.126 1.00 0.00 H new ATOM 0 HE2 LYS A 35 51.645 36.034 -8.922 1.00 0.00 H new ATOM 0 HE3 LYS A 35 52.570 37.181 -9.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 50.615 37.966 -8.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 50.855 38.656 -9.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 49.656 37.475 -9.725 1.00 0.00 H new ATOM 528 N THR A 36 46.533 36.846 -13.676 1.00 0.00 N ATOM 529 CA THR A 36 45.220 37.458 -13.781 1.00 0.00 C ATOM 530 C THR A 36 44.680 37.745 -12.381 1.00 0.00 C ATOM 531 O THR A 36 44.041 38.774 -12.170 1.00 0.00 O ATOM 532 CB THR A 36 44.278 36.560 -14.587 1.00 0.00 C ATOM 533 OG1 THR A 36 44.174 35.293 -13.978 1.00 0.00 O ATOM 534 CG2 THR A 36 44.789 36.391 -16.019 1.00 0.00 C ATOM 0 H THR A 36 46.550 35.856 -13.920 1.00 0.00 H new ATOM 0 HA THR A 36 45.295 38.405 -14.315 1.00 0.00 H new ATOM 0 HB THR A 36 43.297 37.034 -14.612 1.00 0.00 H new ATOM 0 HG1 THR A 36 43.568 34.727 -14.501 1.00 0.00 H new ATOM 0 HG21 THR A 36 44.106 35.750 -16.576 1.00 0.00 H new ATOM 0 HG22 THR A 36 44.846 37.366 -16.502 1.00 0.00 H new ATOM 0 HG23 THR A 36 45.780 35.937 -16.001 1.00 0.00 H new