USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=11 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 Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0609) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0884) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0922) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 160:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 CYS SG : rot 57:sc= 0.361 USER MOD Single : A 32 LYS NZ :NH3+ 148:sc= -0.306 (180deg=-1.76!) USER MOD Single : A 35 LYS NZ :NH3+ -124:sc= 0 (180deg=-0.491) USER MOD Single : A 36 THR OG1 : rot 95:sc= 0.00554 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 65.860 53.576 7.330 1.00 0.00 N ATOM 30 CA LEU A 3 66.188 52.363 6.598 1.00 0.00 C ATOM 31 C LEU A 3 65.442 51.150 7.153 1.00 0.00 C ATOM 32 O LEU A 3 65.220 50.187 6.420 1.00 0.00 O ATOM 33 CB LEU A 3 67.698 52.097 6.676 1.00 0.00 C ATOM 34 CG LEU A 3 68.566 52.926 5.719 1.00 0.00 C ATOM 35 CD1 LEU A 3 68.338 52.515 4.262 1.00 0.00 C ATOM 36 CD2 LEU A 3 68.350 54.430 5.872 1.00 0.00 C ATOM 0 HA LEU A 3 65.883 52.513 5.562 1.00 0.00 H new ATOM 0 HB2 LEU A 3 68.030 52.287 7.697 1.00 0.00 H new ATOM 0 HB3 LEU A 3 67.874 51.040 6.475 1.00 0.00 H new ATOM 0 HG LEU A 3 69.599 52.713 5.994 1.00 0.00 H new ATOM 0 HD11 LEU A 3 68.967 53.121 3.610 1.00 0.00 H new ATOM 0 HD12 LEU A 3 68.593 51.463 4.137 1.00 0.00 H new ATOM 0 HD13 LEU A 3 67.291 52.668 4.000 1.00 0.00 H new ATOM 0 HD21 LEU A 3 68.991 54.963 5.170 1.00 0.00 H new ATOM 0 HD22 LEU A 3 67.307 54.671 5.666 1.00 0.00 H new ATOM 0 HD23 LEU A 3 68.598 54.732 6.890 1.00 0.00 H new ATOM 48 N ASP A 4 65.075 51.178 8.439 1.00 0.00 N ATOM 49 CA ASP A 4 64.354 50.101 9.082 1.00 0.00 C ATOM 50 C ASP A 4 62.863 50.358 8.931 1.00 0.00 C ATOM 51 O ASP A 4 62.061 49.439 9.082 1.00 0.00 O ATOM 52 CB ASP A 4 64.740 50.046 10.561 1.00 0.00 C ATOM 53 CG ASP A 4 66.236 49.810 10.745 1.00 0.00 C ATOM 54 OD1 ASP A 4 66.640 48.677 10.998 1.00 0.00 O ATOM 55 OD2 ASP A 4 67.036 50.909 10.621 1.00 0.00 O ATOM 0 H ASP A 4 65.278 51.962 9.059 1.00 0.00 H new ATOM 0 HA ASP A 4 64.604 49.145 8.621 1.00 0.00 H new ATOM 0 HB2 ASP A 4 64.457 50.980 11.046 1.00 0.00 H new ATOM 0 HB3 ASP A 4 64.183 49.249 11.053 1.00 0.00 H new ATOM 61 N THR A 5 62.496 51.615 8.655 1.00 0.00 N ATOM 62 CA THR A 5 61.107 52.015 8.597 1.00 0.00 C ATOM 63 C THR A 5 60.477 51.516 7.301 1.00 0.00 C ATOM 64 O THR A 5 59.378 50.966 7.315 1.00 0.00 O ATOM 65 CB THR A 5 60.980 53.534 8.743 1.00 0.00 C ATOM 66 OG1 THR A 5 61.588 53.942 9.949 1.00 0.00 O ATOM 67 CG2 THR A 5 59.510 53.956 8.765 1.00 0.00 C ATOM 0 H THR A 5 63.156 52.370 8.469 1.00 0.00 H new ATOM 0 HA THR A 5 60.567 51.563 9.429 1.00 0.00 H new ATOM 0 HB THR A 5 61.472 54.004 7.891 1.00 0.00 H new ATOM 0 HG1 THR A 5 61.509 54.914 10.043 1.00 0.00 H new ATOM 0 HG21 THR A 5 59.444 55.039 8.869 1.00 0.00 H new ATOM 0 HG22 THR A 5 59.030 53.651 7.835 1.00 0.00 H new ATOM 0 HG23 THR A 5 59.007 53.479 9.606 1.00 0.00 H new ATOM 75 N LEU A 6 61.190 51.700 6.184 1.00 0.00 N ATOM 76 CA LEU A 6 60.780 51.202 4.883 1.00 0.00 C ATOM 77 C LEU A 6 60.638 49.682 4.924 1.00 0.00 C ATOM 78 O LEU A 6 59.699 49.133 4.353 1.00 0.00 O ATOM 79 CB LEU A 6 61.812 51.611 3.826 1.00 0.00 C ATOM 80 CG LEU A 6 62.013 53.130 3.736 1.00 0.00 C ATOM 81 CD1 LEU A 6 63.111 53.425 2.712 1.00 0.00 C ATOM 82 CD2 LEU A 6 60.729 53.847 3.312 1.00 0.00 C ATOM 0 H LEU A 6 62.076 52.205 6.167 1.00 0.00 H new ATOM 0 HA LEU A 6 59.814 51.634 4.622 1.00 0.00 H new ATOM 0 HB2 LEU A 6 62.766 51.137 4.056 1.00 0.00 H new ATOM 0 HB3 LEU A 6 61.496 51.234 2.853 1.00 0.00 H new ATOM 0 HG LEU A 6 62.294 53.495 4.724 1.00 0.00 H new ATOM 0 HD11 LEU A 6 63.262 54.502 2.640 1.00 0.00 H new ATOM 0 HD12 LEU A 6 64.040 52.949 3.027 1.00 0.00 H new ATOM 0 HD13 LEU A 6 62.815 53.035 1.738 1.00 0.00 H new ATOM 0 HD21 LEU A 6 60.912 54.920 3.260 1.00 0.00 H new ATOM 0 HD22 LEU A 6 60.416 53.484 2.333 1.00 0.00 H new ATOM 0 HD23 LEU A 6 59.943 53.648 4.041 1.00 0.00 H new ATOM 94 N LYS A 7 61.566 49.010 5.615 1.00 0.00 N ATOM 95 CA LYS A 7 61.542 47.569 5.799 1.00 0.00 C ATOM 96 C LYS A 7 60.320 47.169 6.624 1.00 0.00 C ATOM 97 O LYS A 7 59.603 46.241 6.254 1.00 0.00 O ATOM 98 CB LYS A 7 62.832 47.112 6.488 1.00 0.00 C ATOM 99 CG LYS A 7 64.035 47.082 5.539 1.00 0.00 C ATOM 100 CD LYS A 7 64.394 48.468 4.995 1.00 0.00 C ATOM 101 CE LYS A 7 65.731 48.431 4.250 1.00 0.00 C ATOM 102 NZ LYS A 7 65.677 47.549 3.072 1.00 0.00 N ATOM 0 H LYS A 7 62.361 49.464 6.064 1.00 0.00 H new ATOM 0 HA LYS A 7 61.476 47.082 4.826 1.00 0.00 H new ATOM 0 HB2 LYS A 7 63.049 47.780 7.321 1.00 0.00 H new ATOM 0 HB3 LYS A 7 62.681 46.117 6.908 1.00 0.00 H new ATOM 0 HG2 LYS A 7 64.896 46.668 6.064 1.00 0.00 H new ATOM 0 HG3 LYS A 7 63.818 46.414 4.705 1.00 0.00 H new ATOM 0 HD2 LYS A 7 63.608 48.815 4.324 1.00 0.00 H new ATOM 0 HD3 LYS A 7 64.450 49.182 5.816 1.00 0.00 H new ATOM 0 HE2 LYS A 7 66.000 49.440 3.937 1.00 0.00 H new ATOM 0 HE3 LYS A 7 66.514 48.087 4.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 66.572 47.616 2.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 65.529 46.567 3.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 64.892 47.841 2.456 1.00 0.00 H new ATOM 116 N GLN A 8 60.084 47.876 7.734 1.00 0.00 N ATOM 117 CA GLN A 8 58.940 47.655 8.601 1.00 0.00 C ATOM 118 C GLN A 8 57.645 47.909 7.837 1.00 0.00 C ATOM 119 O GLN A 8 56.715 47.107 7.906 1.00 0.00 O ATOM 120 CB GLN A 8 59.054 48.573 9.820 1.00 0.00 C ATOM 121 CG GLN A 8 57.922 48.310 10.812 1.00 0.00 C ATOM 122 CD GLN A 8 58.059 49.185 12.053 1.00 0.00 C ATOM 123 OE1 GLN A 8 57.269 50.104 12.258 1.00 0.00 O ATOM 124 NE2 GLN A 8 59.063 48.896 12.886 1.00 0.00 N ATOM 0 H GLN A 8 60.696 48.627 8.053 1.00 0.00 H new ATOM 0 HA GLN A 8 58.925 46.619 8.941 1.00 0.00 H new ATOM 0 HB2 GLN A 8 60.015 48.416 10.310 1.00 0.00 H new ATOM 0 HB3 GLN A 8 59.026 49.614 9.499 1.00 0.00 H new ATOM 0 HG2 GLN A 8 56.963 48.503 10.332 1.00 0.00 H new ATOM 0 HG3 GLN A 8 57.927 47.259 11.103 1.00 0.00 H new ATOM 0 HE21 GLN A 8 59.695 48.123 12.675 1.00 0.00 H new ATOM 0 HE22 GLN A 8 59.198 49.448 13.733 1.00 0.00 H new ATOM 133 N PHE A 9 57.596 49.023 7.099 1.00 0.00 N ATOM 134 CA PHE A 9 56.461 49.366 6.261 1.00 0.00 C ATOM 135 C PHE A 9 56.248 48.293 5.196 1.00 0.00 C ATOM 136 O PHE A 9 55.137 47.789 5.042 1.00 0.00 O ATOM 137 CB PHE A 9 56.690 50.737 5.623 1.00 0.00 C ATOM 138 CG PHE A 9 55.557 51.187 4.726 1.00 0.00 C ATOM 139 CD1 PHE A 9 54.416 51.786 5.284 1.00 0.00 C ATOM 140 CD2 PHE A 9 55.631 50.979 3.340 1.00 0.00 C ATOM 141 CE1 PHE A 9 53.359 52.190 4.455 1.00 0.00 C ATOM 142 CE2 PHE A 9 54.573 51.381 2.511 1.00 0.00 C ATOM 143 CZ PHE A 9 53.438 51.990 3.068 1.00 0.00 C ATOM 0 H PHE A 9 58.350 49.710 7.072 1.00 0.00 H new ATOM 0 HA PHE A 9 55.560 49.414 6.873 1.00 0.00 H new ATOM 0 HB2 PHE A 9 56.833 51.476 6.412 1.00 0.00 H new ATOM 0 HB3 PHE A 9 57.612 50.708 5.042 1.00 0.00 H new ATOM 0 HD1 PHE A 9 54.352 51.936 6.352 1.00 0.00 H new ATOM 0 HD2 PHE A 9 56.504 50.509 2.911 1.00 0.00 H new ATOM 0 HE1 PHE A 9 52.484 52.655 4.884 1.00 0.00 H new ATOM 0 HE2 PHE A 9 54.632 51.222 1.444 1.00 0.00 H new ATOM 0 HZ PHE A 9 52.626 52.305 2.430 1.00 0.00 H new ATOM 153 N ALA A 10 57.315 47.941 4.471 1.00 0.00 N ATOM 154 CA ALA A 10 57.273 46.916 3.441 1.00 0.00 C ATOM 155 C ALA A 10 56.969 45.543 4.037 1.00 0.00 C ATOM 156 O ALA A 10 56.387 44.699 3.362 1.00 0.00 O ATOM 157 CB ALA A 10 58.606 46.894 2.693 1.00 0.00 C ATOM 0 H ALA A 10 58.235 48.366 4.589 1.00 0.00 H new ATOM 0 HA ALA A 10 56.470 47.154 2.744 1.00 0.00 H new ATOM 0 HB1 ALA A 10 58.577 46.126 1.920 1.00 0.00 H new ATOM 0 HB2 ALA A 10 58.781 47.866 2.232 1.00 0.00 H new ATOM 0 HB3 ALA A 10 59.412 46.674 3.393 1.00 0.00 H new ATOM 163 N LYS A 11 57.355 45.320 5.299 1.00 0.00 N ATOM 164 CA LYS A 11 57.073 44.088 6.008 1.00 0.00 C ATOM 165 C LYS A 11 55.591 44.010 6.363 1.00 0.00 C ATOM 166 O LYS A 11 54.986 42.947 6.238 1.00 0.00 O ATOM 167 CB LYS A 11 57.954 44.024 7.260 1.00 0.00 C ATOM 168 CG LYS A 11 57.764 42.727 8.051 1.00 0.00 C ATOM 169 CD LYS A 11 58.054 41.474 7.220 1.00 0.00 C ATOM 170 CE LYS A 11 59.487 41.425 6.680 1.00 0.00 C ATOM 171 NZ LYS A 11 60.482 41.478 7.763 1.00 0.00 N ATOM 0 H LYS A 11 57.875 46.001 5.852 1.00 0.00 H new ATOM 0 HA LYS A 11 57.301 43.231 5.374 1.00 0.00 H new ATOM 0 HB2 LYS A 11 59.000 44.117 6.968 1.00 0.00 H new ATOM 0 HB3 LYS A 11 57.726 44.874 7.903 1.00 0.00 H new ATOM 0 HG2 LYS A 11 58.420 42.739 8.922 1.00 0.00 H new ATOM 0 HG3 LYS A 11 56.741 42.681 8.423 1.00 0.00 H new ATOM 0 HD2 LYS A 11 57.873 40.590 7.832 1.00 0.00 H new ATOM 0 HD3 LYS A 11 57.356 41.431 6.384 1.00 0.00 H new ATOM 0 HE2 LYS A 11 59.627 40.511 6.103 1.00 0.00 H new ATOM 0 HE3 LYS A 11 59.647 42.260 5.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 61.432 41.324 7.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 60.445 42.410 8.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 60.273 40.738 8.463 1.00 0.00 H new ATOM 185 N GLY A 12 55.007 45.133 6.797 1.00 0.00 N ATOM 186 CA GLY A 12 53.598 45.195 7.142 1.00 0.00 C ATOM 187 C GLY A 12 52.728 45.375 5.909 1.00 0.00 C ATOM 188 O GLY A 12 51.618 44.847 5.863 1.00 0.00 O ATOM 0 H GLY A 12 55.503 46.016 6.916 1.00 0.00 H new ATOM 0 HA2 GLY A 12 53.309 44.281 7.661 1.00 0.00 H new ATOM 0 HA3 GLY A 12 53.428 46.021 7.832 1.00 0.00 H new ATOM 192 N VAL A 13 53.256 46.049 4.885 1.00 0.00 N ATOM 193 CA VAL A 13 52.734 45.918 3.542 1.00 0.00 C ATOM 194 C VAL A 13 53.498 44.774 2.882 1.00 0.00 C ATOM 195 O VAL A 13 53.960 44.869 1.747 1.00 0.00 O ATOM 196 CB VAL A 13 52.889 47.261 2.819 1.00 0.00 C ATOM 197 CG1 VAL A 13 52.202 47.261 1.453 1.00 0.00 C ATOM 198 CG2 VAL A 13 52.262 48.388 3.647 1.00 0.00 C ATOM 0 H VAL A 13 54.045 46.689 4.970 1.00 0.00 H new ATOM 0 HA VAL A 13 51.671 45.679 3.515 1.00 0.00 H new ATOM 0 HB VAL A 13 53.960 47.418 2.687 1.00 0.00 H new ATOM 0 HG11 VAL A 13 52.338 48.232 0.977 1.00 0.00 H new ATOM 0 HG12 VAL A 13 52.640 46.485 0.825 1.00 0.00 H new ATOM 0 HG13 VAL A 13 51.137 47.066 1.581 1.00 0.00 H new ATOM 0 HG21 VAL A 13 52.380 49.335 3.121 1.00 0.00 H new ATOM 0 HG22 VAL A 13 51.201 48.184 3.794 1.00 0.00 H new ATOM 0 HG23 VAL A 13 52.758 48.447 4.616 1.00 0.00 H new ATOM 208 N GLY A 14 53.638 43.683 3.639 1.00 0.00 N ATOM 209 CA GLY A 14 54.289 42.462 3.214 1.00 0.00 C ATOM 210 C GLY A 14 53.535 41.271 3.788 1.00 0.00 C ATOM 211 O GLY A 14 53.494 40.211 3.170 1.00 0.00 O ATOM 0 H GLY A 14 53.286 43.634 4.595 1.00 0.00 H new ATOM 0 HA2 GLY A 14 54.309 42.406 2.126 1.00 0.00 H new ATOM 0 HA3 GLY A 14 55.325 42.450 3.553 1.00 0.00 H new ATOM 215 N LYS A 15 52.916 41.458 4.960 1.00 0.00 N ATOM 216 CA LYS A 15 52.052 40.455 5.562 1.00 0.00 C ATOM 217 C LYS A 15 50.619 40.628 5.066 1.00 0.00 C ATOM 218 O LYS A 15 49.831 39.687 5.121 1.00 0.00 O ATOM 219 CB LYS A 15 52.141 40.527 7.085 1.00 0.00 C ATOM 220 CG LYS A 15 51.517 41.818 7.618 1.00 0.00 C ATOM 221 CD LYS A 15 51.906 42.066 9.075 1.00 0.00 C ATOM 222 CE LYS A 15 51.268 41.037 10.010 1.00 0.00 C ATOM 223 NZ LYS A 15 51.586 41.331 11.416 1.00 0.00 N ATOM 0 H LYS A 15 53.005 42.311 5.512 1.00 0.00 H new ATOM 0 HA LYS A 15 52.387 39.462 5.260 1.00 0.00 H new ATOM 0 HB2 LYS A 15 51.633 39.668 7.522 1.00 0.00 H new ATOM 0 HB3 LYS A 15 53.185 40.471 7.393 1.00 0.00 H new ATOM 0 HG2 LYS A 15 51.840 42.660 7.005 1.00 0.00 H new ATOM 0 HG3 LYS A 15 50.432 41.761 7.534 1.00 0.00 H new ATOM 0 HD2 LYS A 15 52.991 42.026 9.175 1.00 0.00 H new ATOM 0 HD3 LYS A 15 51.596 43.068 9.370 1.00 0.00 H new ATOM 0 HE2 LYS A 15 50.187 41.036 9.871 1.00 0.00 H new ATOM 0 HE3 LYS A 15 51.624 40.039 9.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 51.141 40.618 12.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 52.617 41.309 11.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 51.225 42.274 11.664 1.00 0.00 H new ATOM 237 N ASP A 16 50.295 41.820 4.554 1.00 0.00 N ATOM 238 CA ASP A 16 49.067 42.057 3.818 1.00 0.00 C ATOM 239 C ASP A 16 49.175 41.413 2.435 1.00 0.00 C ATOM 240 O ASP A 16 48.164 41.037 1.844 1.00 0.00 O ATOM 241 CB ASP A 16 48.837 43.567 3.712 1.00 0.00 C ATOM 242 CG ASP A 16 47.457 43.893 3.149 1.00 0.00 C ATOM 243 OD1 ASP A 16 46.536 44.142 3.924 1.00 0.00 O ATOM 244 OD2 ASP A 16 47.347 43.893 1.789 1.00 0.00 O ATOM 0 H ASP A 16 50.886 42.646 4.644 1.00 0.00 H new ATOM 0 HA ASP A 16 48.217 41.612 4.335 1.00 0.00 H new ATOM 0 HB2 ASP A 16 48.944 44.021 4.697 1.00 0.00 H new ATOM 0 HB3 ASP A 16 49.603 44.007 3.074 1.00 0.00 H new ATOM 250 N LEU A 17 50.407 41.292 1.924 1.00 0.00 N ATOM 251 CA LEU A 17 50.711 40.746 0.619 1.00 0.00 C ATOM 252 C LEU A 17 50.921 39.251 0.765 1.00 0.00 C ATOM 253 O LEU A 17 50.352 38.469 0.006 1.00 0.00 O ATOM 254 CB LEU A 17 52.005 41.375 0.108 1.00 0.00 C ATOM 255 CG LEU A 17 51.871 42.822 -0.387 1.00 0.00 C ATOM 256 CD1 LEU A 17 51.256 42.855 -1.788 1.00 0.00 C ATOM 257 CD2 LEU A 17 51.053 43.722 0.541 1.00 0.00 C ATOM 0 H LEU A 17 51.240 41.585 2.435 1.00 0.00 H new ATOM 0 HA LEU A 17 49.898 40.952 -0.077 1.00 0.00 H new ATOM 0 HB2 LEU A 17 52.745 41.347 0.908 1.00 0.00 H new ATOM 0 HB3 LEU A 17 52.392 40.763 -0.706 1.00 0.00 H new ATOM 0 HG LEU A 17 52.886 43.220 -0.403 1.00 0.00 H new ATOM 0 HD11 LEU A 17 51.169 43.889 -2.123 1.00 0.00 H new ATOM 0 HD12 LEU A 17 51.894 42.303 -2.478 1.00 0.00 H new ATOM 0 HD13 LEU A 17 50.267 42.397 -1.762 1.00 0.00 H new ATOM 0 HD21 LEU A 17 51.004 44.727 0.123 1.00 0.00 H new ATOM 0 HD22 LEU A 17 50.044 43.321 0.641 1.00 0.00 H new ATOM 0 HD23 LEU A 17 51.527 43.760 1.522 1.00 0.00 H new ATOM 269 N VAL A 18 51.739 38.859 1.751 1.00 0.00 N ATOM 270 CA VAL A 18 51.910 37.449 2.047 1.00 0.00 C ATOM 271 C VAL A 18 50.595 36.902 2.599 1.00 0.00 C ATOM 272 O VAL A 18 50.279 35.733 2.391 1.00 0.00 O ATOM 273 CB VAL A 18 53.094 37.231 2.998 1.00 0.00 C ATOM 274 CG1 VAL A 18 53.130 35.795 3.527 1.00 0.00 C ATOM 275 CG2 VAL A 18 54.407 37.497 2.255 1.00 0.00 C ATOM 0 H VAL A 18 52.279 39.492 2.341 1.00 0.00 H new ATOM 0 HA VAL A 18 52.152 36.898 1.138 1.00 0.00 H new ATOM 0 HB VAL A 18 52.974 37.918 3.836 1.00 0.00 H new ATOM 0 HG11 VAL A 18 53.981 35.675 4.198 1.00 0.00 H new ATOM 0 HG12 VAL A 18 52.208 35.584 4.069 1.00 0.00 H new ATOM 0 HG13 VAL A 18 53.226 35.102 2.691 1.00 0.00 H new ATOM 0 HG21 VAL A 18 55.246 37.342 2.933 1.00 0.00 H new ATOM 0 HG22 VAL A 18 54.492 36.814 1.410 1.00 0.00 H new ATOM 0 HG23 VAL A 18 54.418 38.525 1.893 1.00 0.00 H new ATOM 285 N LYS A 19 49.809 37.765 3.256 1.00 0.00 N ATOM 286 CA LYS A 19 48.470 37.420 3.710 1.00 0.00 C ATOM 287 C LYS A 19 47.540 37.276 2.508 1.00 0.00 C ATOM 288 O LYS A 19 46.634 36.445 2.512 1.00 0.00 O ATOM 289 CB LYS A 19 47.962 38.507 4.661 1.00 0.00 C ATOM 290 CG LYS A 19 46.557 38.215 5.202 1.00 0.00 C ATOM 291 CD LYS A 19 46.523 36.907 5.996 1.00 0.00 C ATOM 292 CE LYS A 19 45.163 36.713 6.671 1.00 0.00 C ATOM 293 NZ LYS A 19 44.079 36.586 5.684 1.00 0.00 N ATOM 0 H LYS A 19 50.090 38.719 3.484 1.00 0.00 H new ATOM 0 HA LYS A 19 48.493 36.470 4.243 1.00 0.00 H new ATOM 0 HB2 LYS A 19 48.655 38.605 5.497 1.00 0.00 H new ATOM 0 HB3 LYS A 19 47.954 39.464 4.140 1.00 0.00 H new ATOM 0 HG2 LYS A 19 46.233 39.038 5.840 1.00 0.00 H new ATOM 0 HG3 LYS A 19 45.851 38.157 4.373 1.00 0.00 H new ATOM 0 HD2 LYS A 19 46.726 36.068 5.331 1.00 0.00 H new ATOM 0 HD3 LYS A 19 47.310 36.914 6.750 1.00 0.00 H new ATOM 0 HE2 LYS A 19 45.191 35.821 7.297 1.00 0.00 H new ATOM 0 HE3 LYS A 19 44.959 37.558 7.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 43.194 36.338 6.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 43.958 37.489 5.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 44.318 35.840 5.000 1.00 0.00 H new ATOM 307 N GLY A 20 47.779 38.088 1.475 1.00 0.00 N ATOM 308 CA GLY A 20 47.037 38.044 0.231 1.00 0.00 C ATOM 309 C GLY A 20 47.411 36.788 -0.544 1.00 0.00 C ATOM 310 O GLY A 20 46.535 36.084 -1.042 1.00 0.00 O ATOM 0 H GLY A 20 48.507 38.803 1.489 1.00 0.00 H new ATOM 0 HA2 GLY A 20 45.966 38.052 0.434 1.00 0.00 H new ATOM 0 HA3 GLY A 20 47.255 38.930 -0.366 1.00 0.00 H new ATOM 314 N ALA A 21 48.714 36.498 -0.624 1.00 0.00 N ATOM 315 CA ALA A 21 49.209 35.274 -1.224 1.00 0.00 C ATOM 316 C ALA A 21 48.782 34.060 -0.404 1.00 0.00 C ATOM 317 O ALA A 21 48.587 32.982 -0.963 1.00 0.00 O ATOM 318 CB ALA A 21 50.730 35.339 -1.345 1.00 0.00 C ATOM 0 H ALA A 21 49.448 37.112 -0.272 1.00 0.00 H new ATOM 0 HA ALA A 21 48.780 35.170 -2.221 1.00 0.00 H new ATOM 0 HB1 ALA A 21 51.099 34.418 -1.796 1.00 0.00 H new ATOM 0 HB2 ALA A 21 51.009 36.187 -1.971 1.00 0.00 H new ATOM 0 HB3 ALA A 21 51.169 35.459 -0.355 1.00 0.00 H new ATOM 324 N ALA A 22 48.627 34.234 0.915 1.00 0.00 N ATOM 325 CA ALA A 22 48.230 33.147 1.799 1.00 0.00 C ATOM 326 C ALA A 22 46.808 32.669 1.503 1.00 0.00 C ATOM 327 O ALA A 22 46.438 31.569 1.912 1.00 0.00 O ATOM 328 CB ALA A 22 48.360 33.574 3.261 1.00 0.00 C ATOM 0 H ALA A 22 48.773 35.125 1.389 1.00 0.00 H new ATOM 0 HA ALA A 22 48.902 32.309 1.616 1.00 0.00 H new ATOM 0 HB1 ALA A 22 48.059 32.750 3.909 1.00 0.00 H new ATOM 0 HB2 ALA A 22 49.396 33.842 3.471 1.00 0.00 H new ATOM 0 HB3 ALA A 22 47.718 34.435 3.447 1.00 0.00 H new ATOM 358 N VAL A 25 48.084 30.030 -2.059 1.00 0.00 N ATOM 359 CA VAL A 25 49.439 30.010 -2.577 1.00 0.00 C ATOM 360 C VAL A 25 49.529 29.165 -3.845 1.00 0.00 C ATOM 361 O VAL A 25 50.176 29.556 -4.814 1.00 0.00 O ATOM 362 CB VAL A 25 50.398 29.496 -1.496 1.00 0.00 C ATOM 363 CG1 VAL A 25 50.390 30.445 -0.298 1.00 0.00 C ATOM 364 CG2 VAL A 25 50.073 28.080 -1.009 1.00 0.00 C ATOM 0 HA VAL A 25 49.729 31.026 -2.845 1.00 0.00 H new ATOM 0 HB VAL A 25 51.384 29.459 -1.960 1.00 0.00 H new ATOM 0 HG11 VAL A 25 51.073 30.073 0.465 1.00 0.00 H new ATOM 0 HG12 VAL A 25 50.708 31.437 -0.618 1.00 0.00 H new ATOM 0 HG13 VAL A 25 49.382 30.502 0.114 1.00 0.00 H new ATOM 0 HG21 VAL A 25 50.793 27.784 -0.246 1.00 0.00 H new ATOM 0 HG22 VAL A 25 49.068 28.062 -0.587 1.00 0.00 H new ATOM 0 HG23 VAL A 25 50.127 27.386 -1.847 1.00 0.00 H new ATOM 374 N LEU A 26 48.856 28.011 -3.822 1.00 0.00 N ATOM 375 CA LEU A 26 48.805 27.064 -4.923 1.00 0.00 C ATOM 376 C LEU A 26 48.284 27.719 -6.202 1.00 0.00 C ATOM 377 O LEU A 26 48.758 27.395 -7.289 1.00 0.00 O ATOM 378 CB LEU A 26 47.916 25.878 -4.539 1.00 0.00 C ATOM 379 CG LEU A 26 48.385 25.144 -3.275 1.00 0.00 C ATOM 380 CD1 LEU A 26 47.406 24.007 -2.972 1.00 0.00 C ATOM 381 CD2 LEU A 26 49.789 24.559 -3.448 1.00 0.00 C ATOM 0 H LEU A 26 48.318 27.708 -3.010 1.00 0.00 H new ATOM 0 HA LEU A 26 49.819 26.715 -5.119 1.00 0.00 H new ATOM 0 HB2 LEU A 26 46.897 26.233 -4.386 1.00 0.00 H new ATOM 0 HB3 LEU A 26 47.887 25.172 -5.369 1.00 0.00 H new ATOM 0 HG LEU A 26 48.416 25.862 -2.455 1.00 0.00 H new ATOM 0 HD11 LEU A 26 47.729 23.478 -2.075 1.00 0.00 H new ATOM 0 HD12 LEU A 26 46.409 24.418 -2.811 1.00 0.00 H new ATOM 0 HD13 LEU A 26 47.381 23.314 -3.813 1.00 0.00 H new ATOM 0 HD21 LEU A 26 50.085 24.048 -2.532 1.00 0.00 H new ATOM 0 HD22 LEU A 26 49.788 23.850 -4.276 1.00 0.00 H new ATOM 0 HD23 LEU A 26 50.494 25.363 -3.659 1.00 0.00 H new ATOM 393 N SER A 27 47.307 28.625 -6.077 1.00 0.00 N ATOM 394 CA SER A 27 46.732 29.334 -7.208 1.00 0.00 C ATOM 395 C SER A 27 47.484 30.634 -7.487 1.00 0.00 C ATOM 396 O SER A 27 47.767 30.930 -8.646 1.00 0.00 O ATOM 397 CB SER A 27 45.241 29.578 -6.964 1.00 0.00 C ATOM 398 OG SER A 27 45.043 30.391 -5.830 1.00 0.00 O ATOM 0 H SER A 27 46.896 28.883 -5.180 1.00 0.00 H new ATOM 0 HA SER A 27 46.834 28.716 -8.100 1.00 0.00 H new ATOM 0 HB2 SER A 27 44.798 30.054 -7.839 1.00 0.00 H new ATOM 0 HB3 SER A 27 44.730 28.625 -6.827 1.00 0.00 H new ATOM 0 HG SER A 27 44.083 30.535 -5.694 1.00 0.00 H new ATOM 404 N THR A 28 47.802 31.405 -6.437 1.00 0.00 N ATOM 405 CA THR A 28 48.491 32.684 -6.557 1.00 0.00 C ATOM 406 C THR A 28 49.724 32.556 -7.444 1.00 0.00 C ATOM 407 O THR A 28 49.867 33.304 -8.408 1.00 0.00 O ATOM 408 CB THR A 28 48.897 33.196 -5.171 1.00 0.00 C ATOM 409 OG1 THR A 28 47.746 33.394 -4.379 1.00 0.00 O ATOM 410 CG2 THR A 28 49.669 34.515 -5.285 1.00 0.00 C ATOM 0 H THR A 28 47.583 31.150 -5.474 1.00 0.00 H new ATOM 0 HA THR A 28 47.807 33.397 -7.017 1.00 0.00 H new ATOM 0 HB THR A 28 49.542 32.451 -4.704 1.00 0.00 H new ATOM 0 HG1 THR A 28 47.998 33.405 -3.432 1.00 0.00 H new ATOM 0 HG21 THR A 28 49.948 34.861 -4.290 1.00 0.00 H new ATOM 0 HG22 THR A 28 50.569 34.360 -5.880 1.00 0.00 H new ATOM 0 HG23 THR A 28 49.040 35.264 -5.767 1.00 0.00 H new ATOM 418 N VAL A 29 50.606 31.609 -7.106 1.00 0.00 N ATOM 419 CA VAL A 29 51.834 31.350 -7.843 1.00 0.00 C ATOM 420 C VAL A 29 51.563 31.233 -9.339 1.00 0.00 C ATOM 421 O VAL A 29 52.395 31.622 -10.157 1.00 0.00 O ATOM 422 CB VAL A 29 52.502 30.090 -7.283 1.00 0.00 C ATOM 423 CG1 VAL A 29 51.700 28.825 -7.590 1.00 0.00 C ATOM 424 CG2 VAL A 29 53.928 29.941 -7.818 1.00 0.00 C ATOM 0 H VAL A 29 50.479 30.996 -6.301 1.00 0.00 H new ATOM 0 HA VAL A 29 52.516 32.190 -7.716 1.00 0.00 H new ATOM 0 HB VAL A 29 52.536 30.211 -6.200 1.00 0.00 H new ATOM 0 HG11 VAL A 29 52.213 27.959 -7.173 1.00 0.00 H new ATOM 0 HG12 VAL A 29 50.708 28.907 -7.147 1.00 0.00 H new ATOM 0 HG13 VAL A 29 51.606 28.707 -8.669 1.00 0.00 H new ATOM 0 HG21 VAL A 29 54.379 29.039 -7.405 1.00 0.00 H new ATOM 0 HG22 VAL A 29 53.903 29.869 -8.905 1.00 0.00 H new ATOM 0 HG23 VAL A 29 54.519 30.809 -7.525 1.00 0.00 H new ATOM 434 N SER A 30 50.381 30.715 -9.680 1.00 0.00 N ATOM 435 CA SER A 30 49.946 30.547 -11.053 1.00 0.00 C ATOM 436 C SER A 30 49.262 31.800 -11.572 1.00 0.00 C ATOM 437 O SER A 30 49.704 32.385 -12.559 1.00 0.00 O ATOM 438 CB SER A 30 49.007 29.343 -11.141 1.00 0.00 C ATOM 439 OG SER A 30 48.767 29.016 -12.493 1.00 0.00 O ATOM 0 H SER A 30 49.695 30.398 -8.994 1.00 0.00 H new ATOM 0 HA SER A 30 50.820 30.371 -11.680 1.00 0.00 H new ATOM 0 HB2 SER A 30 49.447 28.490 -10.624 1.00 0.00 H new ATOM 0 HB3 SER A 30 48.066 29.568 -10.640 1.00 0.00 H new ATOM 0 HG SER A 30 48.166 28.243 -12.541 1.00 0.00 H new ATOM 445 N CYS A 31 48.171 32.192 -10.913 1.00 0.00 N ATOM 446 CA CYS A 31 47.372 33.328 -11.333 1.00 0.00 C ATOM 447 C CYS A 31 48.186 34.620 -11.363 1.00 0.00 C ATOM 448 O CYS A 31 47.664 35.642 -11.805 1.00 0.00 O ATOM 449 CB CYS A 31 46.201 33.525 -10.372 1.00 0.00 C ATOM 450 SG CYS A 31 45.163 32.087 -10.015 1.00 0.00 S ATOM 0 H CYS A 31 47.822 31.727 -10.075 1.00 0.00 H new ATOM 0 HA CYS A 31 47.017 33.113 -12.341 1.00 0.00 H new ATOM 0 HB2 CYS A 31 46.600 33.895 -9.427 1.00 0.00 H new ATOM 0 HB3 CYS A 31 45.562 34.309 -10.777 1.00 0.00 H new ATOM 0 HG CYS A 31 45.901 31.124 -9.548 1.00 0.00 H new ATOM 455 N LYS A 32 49.426 34.616 -10.851 1.00 0.00 N ATOM 456 CA LYS A 32 50.058 35.894 -10.541 1.00 0.00 C ATOM 457 C LYS A 32 50.608 36.604 -11.777 1.00 0.00 C ATOM 458 O LYS A 32 51.548 37.391 -11.676 1.00 0.00 O ATOM 459 CB LYS A 32 51.086 35.767 -9.427 1.00 0.00 C ATOM 460 CG LYS A 32 52.315 34.986 -9.876 1.00 0.00 C ATOM 461 CD LYS A 32 53.042 34.458 -8.640 1.00 0.00 C ATOM 462 CE LYS A 32 53.957 35.482 -7.959 1.00 0.00 C ATOM 463 NZ LYS A 32 53.214 36.555 -7.277 1.00 0.00 N ATOM 0 H LYS A 32 49.983 33.785 -10.653 1.00 0.00 H new ATOM 0 HA LYS A 32 49.268 36.542 -10.162 1.00 0.00 H new ATOM 0 HB2 LYS A 32 51.388 36.761 -9.096 1.00 0.00 H new ATOM 0 HB3 LYS A 32 50.633 35.270 -8.569 1.00 0.00 H new ATOM 0 HG2 LYS A 32 52.021 34.159 -10.523 1.00 0.00 H new ATOM 0 HG3 LYS A 32 52.977 35.627 -10.458 1.00 0.00 H new ATOM 0 HD2 LYS A 32 52.302 34.113 -7.918 1.00 0.00 H new ATOM 0 HD3 LYS A 32 53.637 33.591 -8.926 1.00 0.00 H new ATOM 0 HE2 LYS A 32 54.591 34.970 -7.235 1.00 0.00 H new ATOM 0 HE3 LYS A 32 54.618 35.923 -8.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 53.748 36.871 -6.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 53.084 37.355 -7.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 52.284 36.197 -6.977 1.00 0.00 H new ATOM 477 N LEU A 33 49.980 36.370 -12.933 1.00 0.00 N ATOM 478 CA LEU A 33 50.198 37.175 -14.124 1.00 0.00 C ATOM 479 C LEU A 33 49.830 38.625 -13.816 1.00 0.00 C ATOM 480 O LEU A 33 50.549 39.543 -14.205 1.00 0.00 O ATOM 481 CB LEU A 33 49.349 36.637 -15.280 1.00 0.00 C ATOM 482 CG LEU A 33 49.650 35.170 -15.614 1.00 0.00 C ATOM 483 CD1 LEU A 33 48.708 34.712 -16.729 1.00 0.00 C ATOM 484 CD2 LEU A 33 51.097 34.982 -16.076 1.00 0.00 C ATOM 0 H LEU A 33 49.307 35.615 -13.063 1.00 0.00 H new ATOM 0 HA LEU A 33 51.246 37.126 -14.419 1.00 0.00 H new ATOM 0 HB2 LEU A 33 48.294 36.737 -15.025 1.00 0.00 H new ATOM 0 HB3 LEU A 33 49.522 37.248 -16.166 1.00 0.00 H new ATOM 0 HG LEU A 33 49.502 34.577 -14.711 1.00 0.00 H new ATOM 0 HD11 LEU A 33 48.914 33.670 -16.974 1.00 0.00 H new ATOM 0 HD12 LEU A 33 47.675 34.809 -16.395 1.00 0.00 H new ATOM 0 HD13 LEU A 33 48.863 35.330 -17.613 1.00 0.00 H new ATOM 0 HD21 LEU A 33 51.273 33.931 -16.303 1.00 0.00 H new ATOM 0 HD22 LEU A 33 51.275 35.581 -16.969 1.00 0.00 H new ATOM 0 HD23 LEU A 33 51.776 35.300 -15.285 1.00 0.00 H new ATOM 496 N ALA A 34 48.725 38.817 -13.084 1.00 0.00 N ATOM 497 CA ALA A 34 48.308 40.111 -12.571 1.00 0.00 C ATOM 498 C ALA A 34 47.705 39.938 -11.177 1.00 0.00 C ATOM 499 O ALA A 34 46.657 40.508 -10.877 1.00 0.00 O ATOM 500 CB ALA A 34 47.313 40.745 -13.545 1.00 0.00 C ATOM 0 H ALA A 34 48.091 38.059 -12.832 1.00 0.00 H new ATOM 0 HA ALA A 34 49.166 40.778 -12.483 1.00 0.00 H new ATOM 0 HB1 ALA A 34 46.998 41.716 -13.163 1.00 0.00 H new ATOM 0 HB2 ALA A 34 47.788 40.874 -14.518 1.00 0.00 H new ATOM 0 HB3 ALA A 34 46.443 40.097 -13.650 1.00 0.00 H new ATOM 506 N LYS A 35 48.378 39.145 -10.334 1.00 0.00 N ATOM 507 CA LYS A 35 47.966 38.839 -8.973 1.00 0.00 C ATOM 508 C LYS A 35 46.495 38.413 -8.933 1.00 0.00 C ATOM 509 O LYS A 35 45.718 38.901 -8.115 1.00 0.00 O ATOM 510 CB LYS A 35 48.259 40.048 -8.081 1.00 0.00 C ATOM 511 CG LYS A 35 48.759 39.623 -6.698 1.00 0.00 C ATOM 512 CD LYS A 35 47.789 38.662 -6.011 1.00 0.00 C ATOM 513 CE LYS A 35 48.302 38.325 -4.610 1.00 0.00 C ATOM 514 NZ LYS A 35 47.380 37.422 -3.902 1.00 0.00 N ATOM 0 H LYS A 35 49.251 38.688 -10.596 1.00 0.00 H new ATOM 0 HA LYS A 35 48.535 37.992 -8.590 1.00 0.00 H new ATOM 0 HB2 LYS A 35 49.006 40.681 -8.560 1.00 0.00 H new ATOM 0 HB3 LYS A 35 47.355 40.648 -7.973 1.00 0.00 H new ATOM 0 HG2 LYS A 35 49.734 39.146 -6.795 1.00 0.00 H new ATOM 0 HG3 LYS A 35 48.897 40.506 -6.075 1.00 0.00 H new ATOM 0 HD2 LYS A 35 46.799 39.113 -5.947 1.00 0.00 H new ATOM 0 HD3 LYS A 35 47.687 37.751 -6.600 1.00 0.00 H new ATOM 0 HE2 LYS A 35 49.285 37.859 -4.683 1.00 0.00 H new ATOM 0 HE3 LYS A 35 48.426 39.243 -4.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 47.097 37.853 -2.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 46.536 37.259 -4.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 47.855 36.515 -3.719 1.00 0.00 H new ATOM 528 N THR A 36 46.109 37.525 -9.855 1.00 0.00 N ATOM 529 CA THR A 36 44.716 37.180 -10.090 1.00 0.00 C ATOM 530 C THR A 36 44.139 36.313 -8.968 1.00 0.00 C ATOM 531 O THR A 36 42.920 36.247 -8.822 1.00 0.00 O ATOM 532 CB THR A 36 44.594 36.529 -11.473 1.00 0.00 C ATOM 533 OG1 THR A 36 45.131 37.413 -12.438 1.00 0.00 O ATOM 534 CG2 THR A 36 43.139 36.229 -11.841 1.00 0.00 C ATOM 0 H THR A 36 46.763 37.027 -10.459 1.00 0.00 H new ATOM 0 HA THR A 36 44.112 38.087 -10.081 1.00 0.00 H new ATOM 0 HB THR A 36 45.138 35.585 -11.450 1.00 0.00 H new ATOM 0 HG1 THR A 36 46.066 37.178 -12.612 1.00 0.00 H new ATOM 0 HG21 THR A 36 43.101 35.769 -12.828 1.00 0.00 H new ATOM 0 HG22 THR A 36 42.711 35.547 -11.106 1.00 0.00 H new ATOM 0 HG23 THR A 36 42.567 37.157 -11.851 1.00 0.00 H new