USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=9 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -1.31 X(o=-1.3,f=-1.3) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 178:sc= 0.188 (180deg=0.183) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -66:sc= 0.809 USER MOD Single : A 32 LYS NZ :NH3+ -168:sc=-0.00611 (180deg=-0.181) USER MOD Single : A 35 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0578) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 66.229 54.704 10.496 1.00 0.00 N ATOM 30 CA LEU A 3 66.572 53.725 9.482 1.00 0.00 C ATOM 31 C LEU A 3 65.610 52.537 9.471 1.00 0.00 C ATOM 32 O LEU A 3 65.439 51.901 8.432 1.00 0.00 O ATOM 33 CB LEU A 3 67.995 53.227 9.744 1.00 0.00 C ATOM 34 CG LEU A 3 69.049 54.340 9.685 1.00 0.00 C ATOM 35 CD1 LEU A 3 70.418 53.739 10.009 1.00 0.00 C ATOM 36 CD2 LEU A 3 69.109 54.996 8.303 1.00 0.00 C ATOM 0 HA LEU A 3 66.500 54.208 8.508 1.00 0.00 H new ATOM 0 HB2 LEU A 3 68.032 52.753 10.725 1.00 0.00 H new ATOM 0 HB3 LEU A 3 68.245 52.461 9.010 1.00 0.00 H new ATOM 0 HG LEU A 3 68.775 55.106 10.410 1.00 0.00 H new ATOM 0 HD11 LEU A 3 71.177 54.521 9.970 1.00 0.00 H new ATOM 0 HD12 LEU A 3 70.397 53.303 11.008 1.00 0.00 H new ATOM 0 HD13 LEU A 3 70.657 52.965 9.280 1.00 0.00 H new ATOM 0 HD21 LEU A 3 69.868 55.779 8.304 1.00 0.00 H new ATOM 0 HD22 LEU A 3 69.363 54.245 7.555 1.00 0.00 H new ATOM 0 HD23 LEU A 3 68.139 55.432 8.065 1.00 0.00 H new ATOM 48 N ASP A 4 65.010 52.220 10.622 1.00 0.00 N ATOM 49 CA ASP A 4 64.123 51.085 10.780 1.00 0.00 C ATOM 50 C ASP A 4 62.687 51.497 10.487 1.00 0.00 C ATOM 51 O ASP A 4 61.813 50.640 10.370 1.00 0.00 O ATOM 52 CB ASP A 4 64.241 50.556 12.209 1.00 0.00 C ATOM 53 CG ASP A 4 65.661 50.095 12.522 1.00 0.00 C ATOM 54 OD1 ASP A 4 65.944 48.904 12.417 1.00 0.00 O ATOM 55 OD2 ASP A 4 66.531 51.070 12.917 1.00 0.00 O ATOM 0 H ASP A 4 65.135 52.759 11.479 1.00 0.00 H new ATOM 0 HA ASP A 4 64.405 50.300 10.078 1.00 0.00 H new ATOM 0 HB2 ASP A 4 63.948 51.336 12.912 1.00 0.00 H new ATOM 0 HB3 ASP A 4 63.549 49.725 12.348 1.00 0.00 H new ATOM 61 N THR A 5 62.436 52.808 10.405 1.00 0.00 N ATOM 62 CA THR A 5 61.094 53.329 10.268 1.00 0.00 C ATOM 63 C THR A 5 60.459 52.820 8.977 1.00 0.00 C ATOM 64 O THR A 5 59.368 52.257 9.003 1.00 0.00 O ATOM 65 CB THR A 5 61.112 54.859 10.315 1.00 0.00 C ATOM 66 OG1 THR A 5 61.629 55.282 11.555 1.00 0.00 O ATOM 67 CG2 THR A 5 59.703 55.431 10.150 1.00 0.00 C ATOM 0 H THR A 5 63.161 53.525 10.433 1.00 0.00 H new ATOM 0 HA THR A 5 60.488 52.975 11.102 1.00 0.00 H new ATOM 0 HB THR A 5 61.736 55.218 9.497 1.00 0.00 H new ATOM 0 HG1 THR A 5 61.643 56.261 11.587 1.00 0.00 H new ATOM 0 HG21 THR A 5 59.746 56.520 10.187 1.00 0.00 H new ATOM 0 HG22 THR A 5 59.293 55.117 9.190 1.00 0.00 H new ATOM 0 HG23 THR A 5 59.065 55.065 10.955 1.00 0.00 H new ATOM 75 N LEU A 6 61.153 53.013 7.851 1.00 0.00 N ATOM 76 CA LEU A 6 60.706 52.550 6.550 1.00 0.00 C ATOM 77 C LEU A 6 60.648 51.025 6.512 1.00 0.00 C ATOM 78 O LEU A 6 59.744 50.459 5.900 1.00 0.00 O ATOM 79 CB LEU A 6 61.659 53.076 5.475 1.00 0.00 C ATOM 80 CG LEU A 6 61.762 54.608 5.453 1.00 0.00 C ATOM 81 CD1 LEU A 6 62.773 55.020 4.382 1.00 0.00 C ATOM 82 CD2 LEU A 6 60.413 55.260 5.142 1.00 0.00 C ATOM 0 H LEU A 6 62.049 53.501 7.826 1.00 0.00 H new ATOM 0 HA LEU A 6 59.701 52.928 6.360 1.00 0.00 H new ATOM 0 HB2 LEU A 6 62.650 52.654 5.640 1.00 0.00 H new ATOM 0 HB3 LEU A 6 61.323 52.727 4.499 1.00 0.00 H new ATOM 0 HG LEU A 6 62.081 54.943 6.440 1.00 0.00 H new ATOM 0 HD11 LEU A 6 62.854 56.107 4.357 1.00 0.00 H new ATOM 0 HD12 LEU A 6 63.746 54.588 4.615 1.00 0.00 H new ATOM 0 HD13 LEU A 6 62.440 54.659 3.409 1.00 0.00 H new ATOM 0 HD21 LEU A 6 60.526 56.344 5.135 1.00 0.00 H new ATOM 0 HD22 LEU A 6 60.064 54.925 4.165 1.00 0.00 H new ATOM 0 HD23 LEU A 6 59.687 54.976 5.904 1.00 0.00 H new ATOM 94 N LYS A 7 61.608 50.363 7.170 1.00 0.00 N ATOM 95 CA LYS A 7 61.676 48.911 7.231 1.00 0.00 C ATOM 96 C LYS A 7 60.419 48.342 7.886 1.00 0.00 C ATOM 97 O LYS A 7 59.907 47.314 7.449 1.00 0.00 O ATOM 98 CB LYS A 7 62.925 48.469 8.000 1.00 0.00 C ATOM 99 CG LYS A 7 64.214 49.052 7.414 1.00 0.00 C ATOM 100 CD LYS A 7 64.390 48.631 5.955 1.00 0.00 C ATOM 101 CE LYS A 7 65.719 49.160 5.414 1.00 0.00 C ATOM 102 NZ LYS A 7 65.920 48.763 4.011 1.00 0.00 N ATOM 0 H LYS A 7 62.361 50.830 7.676 1.00 0.00 H new ATOM 0 HA LYS A 7 61.738 48.525 6.213 1.00 0.00 H new ATOM 0 HB2 LYS A 7 62.833 48.775 9.042 1.00 0.00 H new ATOM 0 HB3 LYS A 7 62.986 47.381 7.992 1.00 0.00 H new ATOM 0 HG2 LYS A 7 64.190 50.140 7.482 1.00 0.00 H new ATOM 0 HG3 LYS A 7 65.069 48.715 8.000 1.00 0.00 H new ATOM 0 HD2 LYS A 7 64.363 47.544 5.876 1.00 0.00 H new ATOM 0 HD3 LYS A 7 63.565 49.015 5.355 1.00 0.00 H new ATOM 0 HE2 LYS A 7 65.740 50.247 5.493 1.00 0.00 H new ATOM 0 HE3 LYS A 7 66.539 48.780 6.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 66.829 49.136 3.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 65.924 47.725 3.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 65.149 49.147 3.428 1.00 0.00 H new ATOM 116 N GLN A 8 59.924 49.017 8.930 1.00 0.00 N ATOM 117 CA GLN A 8 58.734 48.618 9.660 1.00 0.00 C ATOM 118 C GLN A 8 57.543 48.513 8.712 1.00 0.00 C ATOM 119 O GLN A 8 56.909 47.463 8.629 1.00 0.00 O ATOM 120 CB GLN A 8 58.488 49.632 10.783 1.00 0.00 C ATOM 121 CG GLN A 8 57.431 49.171 11.788 1.00 0.00 C ATOM 122 CD GLN A 8 56.019 49.186 11.210 1.00 0.00 C ATOM 123 OE1 GLN A 8 55.381 48.142 11.097 1.00 0.00 O ATOM 124 NE2 GLN A 8 55.526 50.374 10.854 1.00 0.00 N ATOM 0 H GLN A 8 60.353 49.869 9.291 1.00 0.00 H new ATOM 0 HA GLN A 8 58.872 47.632 10.105 1.00 0.00 H new ATOM 0 HB2 GLN A 8 59.425 49.817 11.309 1.00 0.00 H new ATOM 0 HB3 GLN A 8 58.176 50.580 10.346 1.00 0.00 H new ATOM 0 HG2 GLN A 8 57.671 48.162 12.123 1.00 0.00 H new ATOM 0 HG3 GLN A 8 57.466 49.815 12.666 1.00 0.00 H new ATOM 0 HE21 GLN A 8 56.092 51.215 10.966 1.00 0.00 H new ATOM 0 HE22 GLN A 8 54.583 50.441 10.470 1.00 0.00 H new ATOM 133 N PHE A 9 57.248 49.601 7.993 1.00 0.00 N ATOM 134 CA PHE A 9 56.143 49.649 7.050 1.00 0.00 C ATOM 135 C PHE A 9 56.403 48.754 5.843 1.00 0.00 C ATOM 136 O PHE A 9 55.466 48.156 5.318 1.00 0.00 O ATOM 137 CB PHE A 9 55.896 51.094 6.613 1.00 0.00 C ATOM 138 CG PHE A 9 55.487 52.010 7.746 1.00 0.00 C ATOM 139 CD1 PHE A 9 54.196 51.917 8.290 1.00 0.00 C ATOM 140 CD2 PHE A 9 56.400 52.940 8.268 1.00 0.00 C ATOM 141 CE1 PHE A 9 53.824 52.743 9.362 1.00 0.00 C ATOM 142 CE2 PHE A 9 56.031 53.760 9.345 1.00 0.00 C ATOM 143 CZ PHE A 9 54.743 53.660 9.893 1.00 0.00 C ATOM 0 H PHE A 9 57.775 50.472 8.054 1.00 0.00 H new ATOM 0 HA PHE A 9 55.250 49.272 7.548 1.00 0.00 H new ATOM 0 HB2 PHE A 9 56.803 51.485 6.151 1.00 0.00 H new ATOM 0 HB3 PHE A 9 55.118 51.106 5.849 1.00 0.00 H new ATOM 0 HD1 PHE A 9 53.489 51.209 7.883 1.00 0.00 H new ATOM 0 HD2 PHE A 9 57.388 53.024 7.840 1.00 0.00 H new ATOM 0 HE1 PHE A 9 52.830 52.673 9.778 1.00 0.00 H new ATOM 0 HE2 PHE A 9 56.738 54.468 9.752 1.00 0.00 H new ATOM 0 HZ PHE A 9 54.459 54.289 10.724 1.00 0.00 H new ATOM 153 N ALA A 10 57.664 48.641 5.411 1.00 0.00 N ATOM 154 CA ALA A 10 58.029 47.719 4.350 1.00 0.00 C ATOM 155 C ALA A 10 57.731 46.287 4.788 1.00 0.00 C ATOM 156 O ALA A 10 57.190 45.505 4.010 1.00 0.00 O ATOM 157 CB ALA A 10 59.504 47.891 3.989 1.00 0.00 C ATOM 0 H ALA A 10 58.444 49.181 5.786 1.00 0.00 H new ATOM 0 HA ALA A 10 57.438 47.936 3.460 1.00 0.00 H new ATOM 0 HB1 ALA A 10 59.767 47.195 3.193 1.00 0.00 H new ATOM 0 HB2 ALA A 10 59.679 48.912 3.651 1.00 0.00 H new ATOM 0 HB3 ALA A 10 60.119 47.689 4.866 1.00 0.00 H new ATOM 163 N LYS A 11 58.046 45.966 6.050 1.00 0.00 N ATOM 164 CA LYS A 11 57.648 44.716 6.677 1.00 0.00 C ATOM 165 C LYS A 11 56.226 44.866 7.220 1.00 0.00 C ATOM 166 O LYS A 11 55.972 44.628 8.400 1.00 0.00 O ATOM 167 CB LYS A 11 58.646 44.356 7.784 1.00 0.00 C ATOM 168 CG LYS A 11 60.053 44.118 7.226 1.00 0.00 C ATOM 169 CD LYS A 11 60.071 42.923 6.271 1.00 0.00 C ATOM 170 CE LYS A 11 61.500 42.658 5.796 1.00 0.00 C ATOM 171 NZ LYS A 11 61.555 41.504 4.882 1.00 0.00 N ATOM 0 H LYS A 11 58.588 46.576 6.662 1.00 0.00 H new ATOM 0 HA LYS A 11 57.654 43.903 5.951 1.00 0.00 H new ATOM 0 HB2 LYS A 11 58.678 45.159 8.520 1.00 0.00 H new ATOM 0 HB3 LYS A 11 58.305 43.461 8.304 1.00 0.00 H new ATOM 0 HG2 LYS A 11 60.396 45.011 6.703 1.00 0.00 H new ATOM 0 HG3 LYS A 11 60.748 43.942 8.047 1.00 0.00 H new ATOM 0 HD2 LYS A 11 59.675 42.040 6.772 1.00 0.00 H new ATOM 0 HD3 LYS A 11 59.425 43.120 5.416 1.00 0.00 H new ATOM 0 HE2 LYS A 11 61.888 43.543 5.291 1.00 0.00 H new ATOM 0 HE3 LYS A 11 62.143 42.474 6.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 62.537 41.349 4.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 61.207 40.656 5.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 60.960 41.691 4.050 1.00 0.00 H new ATOM 185 N GLY A 12 55.309 45.289 6.344 1.00 0.00 N ATOM 186 CA GLY A 12 53.935 45.619 6.681 1.00 0.00 C ATOM 187 C GLY A 12 53.065 45.860 5.459 1.00 0.00 C ATOM 188 O GLY A 12 52.007 45.251 5.314 1.00 0.00 O ATOM 0 H GLY A 12 55.516 45.412 5.353 1.00 0.00 H new ATOM 0 HA2 GLY A 12 53.507 44.809 7.271 1.00 0.00 H new ATOM 0 HA3 GLY A 12 53.925 46.510 7.309 1.00 0.00 H new ATOM 192 N VAL A 13 53.609 46.650 4.524 1.00 0.00 N ATOM 193 CA VAL A 13 53.381 46.400 3.117 1.00 0.00 C ATOM 194 C VAL A 13 54.316 45.256 2.714 1.00 0.00 C ATOM 195 O VAL A 13 54.737 45.150 1.565 1.00 0.00 O ATOM 196 CB VAL A 13 53.647 47.681 2.314 1.00 0.00 C ATOM 197 CG1 VAL A 13 53.068 47.585 0.898 1.00 0.00 C ATOM 198 CG2 VAL A 13 53.017 48.901 2.994 1.00 0.00 C ATOM 0 H VAL A 13 54.202 47.456 4.725 1.00 0.00 H new ATOM 0 HA VAL A 13 52.349 46.115 2.913 1.00 0.00 H new ATOM 0 HB VAL A 13 54.730 47.795 2.265 1.00 0.00 H new ATOM 0 HG11 VAL A 13 53.274 48.509 0.357 1.00 0.00 H new ATOM 0 HG12 VAL A 13 53.527 46.747 0.373 1.00 0.00 H new ATOM 0 HG13 VAL A 13 51.990 47.431 0.955 1.00 0.00 H new ATOM 0 HG21 VAL A 13 53.222 49.793 2.403 1.00 0.00 H new ATOM 0 HG22 VAL A 13 51.939 48.757 3.073 1.00 0.00 H new ATOM 0 HG23 VAL A 13 53.441 49.021 3.991 1.00 0.00 H new ATOM 208 N GLY A 14 54.636 44.394 3.688 1.00 0.00 N ATOM 209 CA GLY A 14 55.288 43.120 3.492 1.00 0.00 C ATOM 210 C GLY A 14 54.441 42.041 4.157 1.00 0.00 C ATOM 211 O GLY A 14 54.465 40.893 3.726 1.00 0.00 O ATOM 0 H GLY A 14 54.434 44.586 4.669 1.00 0.00 H new ATOM 0 HA2 GLY A 14 55.402 42.911 2.428 1.00 0.00 H new ATOM 0 HA3 GLY A 14 56.289 43.136 3.923 1.00 0.00 H new ATOM 215 N LYS A 15 53.677 42.420 5.190 1.00 0.00 N ATOM 216 CA LYS A 15 52.716 41.556 5.851 1.00 0.00 C ATOM 217 C LYS A 15 51.419 41.508 5.053 1.00 0.00 C ATOM 218 O LYS A 15 50.721 40.497 5.075 1.00 0.00 O ATOM 219 CB LYS A 15 52.440 42.068 7.261 1.00 0.00 C ATOM 220 CG LYS A 15 53.712 42.111 8.112 1.00 0.00 C ATOM 221 CD LYS A 15 54.393 40.743 8.130 1.00 0.00 C ATOM 222 CE LYS A 15 55.427 40.660 9.254 1.00 0.00 C ATOM 223 NZ LYS A 15 56.509 41.640 9.070 1.00 0.00 N ATOM 0 H LYS A 15 53.718 43.357 5.591 1.00 0.00 H new ATOM 0 HA LYS A 15 53.130 40.550 5.912 1.00 0.00 H new ATOM 0 HB2 LYS A 15 52.006 43.066 7.206 1.00 0.00 H new ATOM 0 HB3 LYS A 15 51.703 41.426 7.743 1.00 0.00 H new ATOM 0 HG2 LYS A 15 54.397 42.859 7.714 1.00 0.00 H new ATOM 0 HG3 LYS A 15 53.465 42.414 9.130 1.00 0.00 H new ATOM 0 HD2 LYS A 15 53.644 39.962 8.261 1.00 0.00 H new ATOM 0 HD3 LYS A 15 54.878 40.562 7.171 1.00 0.00 H new ATOM 0 HE2 LYS A 15 54.938 40.833 10.212 1.00 0.00 H new ATOM 0 HE3 LYS A 15 55.848 39.655 9.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 57.173 41.578 9.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 57.013 41.438 8.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 56.106 42.598 9.029 1.00 0.00 H new ATOM 237 N ASP A 16 51.103 42.595 4.343 1.00 0.00 N ATOM 238 CA ASP A 16 49.987 42.628 3.416 1.00 0.00 C ATOM 239 C ASP A 16 50.316 41.785 2.183 1.00 0.00 C ATOM 240 O ASP A 16 49.412 41.263 1.533 1.00 0.00 O ATOM 241 CB ASP A 16 49.692 44.081 3.037 1.00 0.00 C ATOM 242 CG ASP A 16 48.398 44.208 2.240 1.00 0.00 C ATOM 243 OD1 ASP A 16 47.352 44.467 2.831 1.00 0.00 O ATOM 244 OD2 ASP A 16 48.501 44.029 0.891 1.00 0.00 O ATOM 0 H ASP A 16 51.619 43.473 4.401 1.00 0.00 H new ATOM 0 HA ASP A 16 49.097 42.206 3.883 1.00 0.00 H new ATOM 0 HB2 ASP A 16 49.622 44.685 3.941 1.00 0.00 H new ATOM 0 HB3 ASP A 16 50.520 44.479 2.451 1.00 0.00 H new ATOM 250 N LEU A 17 51.610 41.656 1.864 1.00 0.00 N ATOM 251 CA LEU A 17 52.100 40.883 0.746 1.00 0.00 C ATOM 252 C LEU A 17 52.357 39.469 1.223 1.00 0.00 C ATOM 253 O LEU A 17 52.000 38.514 0.535 1.00 0.00 O ATOM 254 CB LEU A 17 53.407 41.490 0.249 1.00 0.00 C ATOM 255 CG LEU A 17 53.171 42.717 -0.637 1.00 0.00 C ATOM 256 CD1 LEU A 17 52.318 43.794 0.034 1.00 0.00 C ATOM 257 CD2 LEU A 17 54.522 43.294 -1.063 1.00 0.00 C ATOM 0 H LEU A 17 52.354 42.103 2.399 1.00 0.00 H new ATOM 0 HA LEU A 17 51.370 40.884 -0.063 1.00 0.00 H new ATOM 0 HB2 LEU A 17 54.023 41.773 1.103 1.00 0.00 H new ATOM 0 HB3 LEU A 17 53.965 40.740 -0.312 1.00 0.00 H new ATOM 0 HG LEU A 17 52.606 42.386 -1.508 1.00 0.00 H new ATOM 0 HD11 LEU A 17 52.190 44.634 -0.648 1.00 0.00 H new ATOM 0 HD12 LEU A 17 51.342 43.380 0.287 1.00 0.00 H new ATOM 0 HD13 LEU A 17 52.813 44.137 0.943 1.00 0.00 H new ATOM 0 HD21 LEU A 17 54.362 44.168 -1.694 1.00 0.00 H new ATOM 0 HD22 LEU A 17 55.089 43.584 -0.178 1.00 0.00 H new ATOM 0 HD23 LEU A 17 55.080 42.541 -1.620 1.00 0.00 H new ATOM 269 N VAL A 18 52.965 39.338 2.409 1.00 0.00 N ATOM 270 CA VAL A 18 53.111 38.018 2.991 1.00 0.00 C ATOM 271 C VAL A 18 51.724 37.481 3.343 1.00 0.00 C ATOM 272 O VAL A 18 51.505 36.271 3.320 1.00 0.00 O ATOM 273 CB VAL A 18 54.063 38.063 4.191 1.00 0.00 C ATOM 274 CG1 VAL A 18 53.902 36.835 5.084 1.00 0.00 C ATOM 275 CG2 VAL A 18 55.511 38.121 3.697 1.00 0.00 C ATOM 0 H VAL A 18 53.348 40.106 2.960 1.00 0.00 H new ATOM 0 HA VAL A 18 53.563 37.331 2.276 1.00 0.00 H new ATOM 0 HB VAL A 18 53.818 38.952 4.773 1.00 0.00 H new ATOM 0 HG11 VAL A 18 54.593 36.903 5.924 1.00 0.00 H new ATOM 0 HG12 VAL A 18 52.879 36.789 5.459 1.00 0.00 H new ATOM 0 HG13 VAL A 18 54.118 35.935 4.508 1.00 0.00 H new ATOM 0 HG21 VAL A 18 56.186 38.153 4.552 1.00 0.00 H new ATOM 0 HG22 VAL A 18 55.727 37.237 3.097 1.00 0.00 H new ATOM 0 HG23 VAL A 18 55.653 39.015 3.089 1.00 0.00 H new ATOM 285 N LYS A 19 50.779 38.387 3.620 1.00 0.00 N ATOM 286 CA LYS A 19 49.387 38.037 3.853 1.00 0.00 C ATOM 287 C LYS A 19 48.729 37.638 2.535 1.00 0.00 C ATOM 288 O LYS A 19 47.904 36.728 2.498 1.00 0.00 O ATOM 289 CB LYS A 19 48.668 39.233 4.483 1.00 0.00 C ATOM 290 CG LYS A 19 47.208 38.921 4.824 1.00 0.00 C ATOM 291 CD LYS A 19 47.109 37.761 5.817 1.00 0.00 C ATOM 292 CE LYS A 19 45.647 37.529 6.202 1.00 0.00 C ATOM 293 NZ LYS A 19 45.518 36.424 7.166 1.00 0.00 N ATOM 0 H LYS A 19 50.967 39.387 3.688 1.00 0.00 H new ATOM 0 HA LYS A 19 49.324 37.189 4.536 1.00 0.00 H new ATOM 0 HB2 LYS A 19 49.194 39.534 5.389 1.00 0.00 H new ATOM 0 HB3 LYS A 19 48.706 40.079 3.797 1.00 0.00 H new ATOM 0 HG2 LYS A 19 46.733 39.807 5.246 1.00 0.00 H new ATOM 0 HG3 LYS A 19 46.664 38.671 3.913 1.00 0.00 H new ATOM 0 HD2 LYS A 19 47.526 36.856 5.375 1.00 0.00 H new ATOM 0 HD3 LYS A 19 47.698 37.982 6.707 1.00 0.00 H new ATOM 0 HE2 LYS A 19 45.233 38.441 6.633 1.00 0.00 H new ATOM 0 HE3 LYS A 19 45.064 37.305 5.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 44.516 36.290 7.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 45.892 35.550 6.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 46.055 36.650 8.027 1.00 0.00 H new ATOM 307 N GLY A 20 49.113 38.325 1.454 1.00 0.00 N ATOM 308 CA GLY A 20 48.626 38.071 0.112 1.00 0.00 C ATOM 309 C GLY A 20 49.201 36.763 -0.414 1.00 0.00 C ATOM 310 O GLY A 20 48.483 35.966 -1.013 1.00 0.00 O ATOM 0 H GLY A 20 49.787 39.089 1.499 1.00 0.00 H new ATOM 0 HA2 GLY A 20 47.537 38.024 0.115 1.00 0.00 H new ATOM 0 HA3 GLY A 20 48.908 38.892 -0.547 1.00 0.00 H new ATOM 314 N ALA A 21 50.493 36.530 -0.159 1.00 0.00 N ATOM 315 CA ALA A 21 51.119 35.250 -0.427 1.00 0.00 C ATOM 316 C ALA A 21 50.476 34.169 0.436 1.00 0.00 C ATOM 317 O ALA A 21 50.321 33.034 -0.011 1.00 0.00 O ATOM 318 CB ALA A 21 52.620 35.344 -0.156 1.00 0.00 C ATOM 0 H ALA A 21 51.124 37.226 0.237 1.00 0.00 H new ATOM 0 HA ALA A 21 50.974 34.984 -1.474 1.00 0.00 H new ATOM 0 HB1 ALA A 21 53.087 34.380 -0.358 1.00 0.00 H new ATOM 0 HB2 ALA A 21 53.060 36.103 -0.803 1.00 0.00 H new ATOM 0 HB3 ALA A 21 52.785 35.615 0.887 1.00 0.00 H new ATOM 324 N ALA A 22 50.095 34.532 1.666 1.00 0.00 N ATOM 325 CA ALA A 22 49.468 33.613 2.601 1.00 0.00 C ATOM 326 C ALA A 22 47.945 33.620 2.460 1.00 0.00 C ATOM 327 O ALA A 22 47.237 33.352 3.430 1.00 0.00 O ATOM 328 CB ALA A 22 49.897 33.957 4.028 1.00 0.00 C ATOM 0 H ALA A 22 50.217 35.475 2.034 1.00 0.00 H new ATOM 0 HA ALA A 22 49.801 32.601 2.369 1.00 0.00 H new ATOM 0 HB1 ALA A 22 49.425 33.266 4.726 1.00 0.00 H new ATOM 0 HB2 ALA A 22 50.981 33.874 4.112 1.00 0.00 H new ATOM 0 HB3 ALA A 22 49.592 34.976 4.264 1.00 0.00 H new ATOM 358 N VAL A 25 47.902 29.980 -1.961 1.00 0.00 N ATOM 359 CA VAL A 25 48.948 29.724 -2.939 1.00 0.00 C ATOM 360 C VAL A 25 48.436 28.785 -4.025 1.00 0.00 C ATOM 361 O VAL A 25 48.545 29.089 -5.211 1.00 0.00 O ATOM 362 CB VAL A 25 50.177 29.127 -2.241 1.00 0.00 C ATOM 363 CG1 VAL A 25 51.295 28.867 -3.254 1.00 0.00 C ATOM 364 CG2 VAL A 25 50.700 30.078 -1.163 1.00 0.00 C ATOM 0 HA VAL A 25 49.236 30.664 -3.409 1.00 0.00 H new ATOM 0 HB VAL A 25 49.874 28.187 -1.780 1.00 0.00 H new ATOM 0 HG11 VAL A 25 52.159 28.444 -2.742 1.00 0.00 H new ATOM 0 HG12 VAL A 25 50.944 28.167 -4.012 1.00 0.00 H new ATOM 0 HG13 VAL A 25 51.580 29.805 -3.731 1.00 0.00 H new ATOM 0 HG21 VAL A 25 51.572 29.636 -0.680 1.00 0.00 H new ATOM 0 HG22 VAL A 25 50.980 31.027 -1.620 1.00 0.00 H new ATOM 0 HG23 VAL A 25 49.921 30.249 -0.420 1.00 0.00 H new ATOM 374 N LEU A 26 47.873 27.648 -3.604 1.00 0.00 N ATOM 375 CA LEU A 26 47.296 26.651 -4.489 1.00 0.00 C ATOM 376 C LEU A 26 46.244 27.273 -5.408 1.00 0.00 C ATOM 377 O LEU A 26 46.083 26.831 -6.544 1.00 0.00 O ATOM 378 CB LEU A 26 46.675 25.529 -3.651 1.00 0.00 C ATOM 379 CG LEU A 26 47.680 24.836 -2.720 1.00 0.00 C ATOM 380 CD1 LEU A 26 46.944 23.774 -1.903 1.00 0.00 C ATOM 381 CD2 LEU A 26 48.809 24.166 -3.507 1.00 0.00 C ATOM 0 H LEU A 26 47.808 27.397 -2.617 1.00 0.00 H new ATOM 0 HA LEU A 26 48.086 26.242 -5.119 1.00 0.00 H new ATOM 0 HB2 LEU A 26 45.861 25.940 -3.054 1.00 0.00 H new ATOM 0 HB3 LEU A 26 46.237 24.787 -4.318 1.00 0.00 H new ATOM 0 HG LEU A 26 48.122 25.591 -2.070 1.00 0.00 H new ATOM 0 HD11 LEU A 26 47.648 23.274 -1.237 1.00 0.00 H new ATOM 0 HD12 LEU A 26 46.160 24.248 -1.312 1.00 0.00 H new ATOM 0 HD13 LEU A 26 46.499 23.041 -2.576 1.00 0.00 H new ATOM 0 HD21 LEU A 26 49.500 23.686 -2.814 1.00 0.00 H new ATOM 0 HD22 LEU A 26 48.390 23.417 -4.178 1.00 0.00 H new ATOM 0 HD23 LEU A 26 49.342 24.917 -4.090 1.00 0.00 H new ATOM 393 N SER A 27 45.542 28.304 -4.923 1.00 0.00 N ATOM 394 CA SER A 27 44.549 29.026 -5.699 1.00 0.00 C ATOM 395 C SER A 27 45.221 30.070 -6.587 1.00 0.00 C ATOM 396 O SER A 27 44.890 30.179 -7.766 1.00 0.00 O ATOM 397 CB SER A 27 43.542 29.683 -4.752 1.00 0.00 C ATOM 398 OG SER A 27 42.560 30.368 -5.499 1.00 0.00 O ATOM 0 H SER A 27 45.654 28.657 -3.973 1.00 0.00 H new ATOM 0 HA SER A 27 44.020 28.327 -6.347 1.00 0.00 H new ATOM 0 HB2 SER A 27 43.072 28.926 -4.124 1.00 0.00 H new ATOM 0 HB3 SER A 27 44.055 30.377 -4.086 1.00 0.00 H new ATOM 0 HG SER A 27 41.917 30.786 -4.889 1.00 0.00 H new ATOM 404 N THR A 28 46.156 30.840 -6.016 1.00 0.00 N ATOM 405 CA THR A 28 46.832 31.922 -6.711 1.00 0.00 C ATOM 406 C THR A 28 47.651 31.380 -7.879 1.00 0.00 C ATOM 407 O THR A 28 47.454 31.803 -9.016 1.00 0.00 O ATOM 408 CB THR A 28 47.713 32.699 -5.726 1.00 0.00 C ATOM 409 OG1 THR A 28 46.917 33.197 -4.672 1.00 0.00 O ATOM 410 CG2 THR A 28 48.398 33.876 -6.423 1.00 0.00 C ATOM 0 H THR A 28 46.461 30.721 -5.050 1.00 0.00 H new ATOM 0 HA THR A 28 46.088 32.605 -7.120 1.00 0.00 H new ATOM 0 HB THR A 28 48.474 32.021 -5.339 1.00 0.00 H new ATOM 0 HG1 THR A 28 47.481 33.692 -4.042 1.00 0.00 H new ATOM 0 HG21 THR A 28 49.018 34.413 -5.705 1.00 0.00 H new ATOM 0 HG22 THR A 28 49.023 33.504 -7.235 1.00 0.00 H new ATOM 0 HG23 THR A 28 47.642 34.550 -6.826 1.00 0.00 H new ATOM 418 N VAL A 29 48.568 30.450 -7.592 1.00 0.00 N ATOM 419 CA VAL A 29 49.482 29.878 -8.568 1.00 0.00 C ATOM 420 C VAL A 29 48.751 29.404 -9.823 1.00 0.00 C ATOM 421 O VAL A 29 49.280 29.507 -10.929 1.00 0.00 O ATOM 422 CB VAL A 29 50.259 28.739 -7.899 1.00 0.00 C ATOM 423 CG1 VAL A 29 49.420 27.471 -7.723 1.00 0.00 C ATOM 424 CG2 VAL A 29 51.518 28.411 -8.699 1.00 0.00 C ATOM 0 H VAL A 29 48.693 30.071 -6.653 1.00 0.00 H new ATOM 0 HA VAL A 29 50.180 30.646 -8.901 1.00 0.00 H new ATOM 0 HB VAL A 29 50.531 29.092 -6.904 1.00 0.00 H new ATOM 0 HG11 VAL A 29 50.023 26.699 -7.244 1.00 0.00 H new ATOM 0 HG12 VAL A 29 48.553 27.692 -7.101 1.00 0.00 H new ATOM 0 HG13 VAL A 29 49.086 27.117 -8.698 1.00 0.00 H new ATOM 0 HG21 VAL A 29 52.058 27.600 -8.211 1.00 0.00 H new ATOM 0 HG22 VAL A 29 51.239 28.105 -9.707 1.00 0.00 H new ATOM 0 HG23 VAL A 29 52.156 29.293 -8.751 1.00 0.00 H new ATOM 434 N SER A 30 47.532 28.891 -9.642 1.00 0.00 N ATOM 435 CA SER A 30 46.722 28.368 -10.728 1.00 0.00 C ATOM 436 C SER A 30 46.244 29.487 -11.645 1.00 0.00 C ATOM 437 O SER A 30 46.573 29.493 -12.830 1.00 0.00 O ATOM 438 CB SER A 30 45.547 27.572 -10.156 1.00 0.00 C ATOM 439 OG SER A 30 44.780 27.025 -11.206 1.00 0.00 O ATOM 0 H SER A 30 47.082 28.830 -8.729 1.00 0.00 H new ATOM 0 HA SER A 30 47.333 27.699 -11.334 1.00 0.00 H new ATOM 0 HB2 SER A 30 45.916 26.775 -9.511 1.00 0.00 H new ATOM 0 HB3 SER A 30 44.924 28.219 -9.538 1.00 0.00 H new ATOM 0 HG SER A 30 44.031 26.515 -10.833 1.00 0.00 H new ATOM 445 N CYS A 31 45.475 30.434 -11.099 1.00 0.00 N ATOM 446 CA CYS A 31 44.985 31.573 -11.860 1.00 0.00 C ATOM 447 C CYS A 31 46.118 32.503 -12.296 1.00 0.00 C ATOM 448 O CYS A 31 45.847 33.516 -12.937 1.00 0.00 O ATOM 449 CB CYS A 31 43.939 32.339 -11.047 1.00 0.00 C ATOM 450 SG CYS A 31 44.462 32.818 -9.383 1.00 0.00 S ATOM 0 H CYS A 31 45.180 30.428 -10.123 1.00 0.00 H new ATOM 0 HA CYS A 31 44.520 31.189 -12.768 1.00 0.00 H new ATOM 0 HB2 CYS A 31 43.661 33.238 -11.597 1.00 0.00 H new ATOM 0 HB3 CYS A 31 43.042 31.725 -10.967 1.00 0.00 H new ATOM 0 HG CYS A 31 44.633 31.752 -8.658 1.00 0.00 H new ATOM 455 N LYS A 32 47.377 32.173 -11.980 1.00 0.00 N ATOM 456 CA LYS A 32 48.505 32.968 -12.444 1.00 0.00 C ATOM 457 C LYS A 32 48.980 32.431 -13.788 1.00 0.00 C ATOM 458 O LYS A 32 50.163 32.157 -13.984 1.00 0.00 O ATOM 459 CB LYS A 32 49.616 32.992 -11.394 1.00 0.00 C ATOM 460 CG LYS A 32 49.186 33.905 -10.249 1.00 0.00 C ATOM 461 CD LYS A 32 49.633 35.348 -10.498 1.00 0.00 C ATOM 462 CE LYS A 32 49.230 36.256 -9.335 1.00 0.00 C ATOM 463 NZ LYS A 32 47.768 36.327 -9.177 1.00 0.00 N ATOM 0 H LYS A 32 47.632 31.367 -11.410 1.00 0.00 H new ATOM 0 HA LYS A 32 48.196 34.003 -12.588 1.00 0.00 H new ATOM 0 HB2 LYS A 32 49.807 31.985 -11.023 1.00 0.00 H new ATOM 0 HB3 LYS A 32 50.546 33.351 -11.835 1.00 0.00 H new ATOM 0 HG2 LYS A 32 48.102 33.870 -10.139 1.00 0.00 H new ATOM 0 HG3 LYS A 32 49.613 33.545 -9.313 1.00 0.00 H new ATOM 0 HD2 LYS A 32 50.714 35.380 -10.631 1.00 0.00 H new ATOM 0 HD3 LYS A 32 49.188 35.716 -11.422 1.00 0.00 H new ATOM 0 HE2 LYS A 32 49.678 35.885 -8.413 1.00 0.00 H new ATOM 0 HE3 LYS A 32 49.627 37.258 -9.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 47.527 37.098 -8.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 47.327 36.507 -10.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 47.416 35.426 -8.795 1.00 0.00 H new ATOM 477 N LEU A 33 48.032 32.306 -14.720 1.00 0.00 N ATOM 478 CA LEU A 33 48.307 31.940 -16.099 1.00 0.00 C ATOM 479 C LEU A 33 48.875 33.166 -16.806 1.00 0.00 C ATOM 480 O LEU A 33 50.021 33.155 -17.252 1.00 0.00 O ATOM 481 CB LEU A 33 47.016 31.441 -16.759 1.00 0.00 C ATOM 482 CG LEU A 33 47.195 31.118 -18.248 1.00 0.00 C ATOM 483 CD1 LEU A 33 48.216 29.998 -18.462 1.00 0.00 C ATOM 484 CD2 LEU A 33 45.848 30.684 -18.827 1.00 0.00 C ATOM 0 H LEU A 33 47.042 32.459 -14.529 1.00 0.00 H new ATOM 0 HA LEU A 33 49.036 31.132 -16.160 1.00 0.00 H new ATOM 0 HB2 LEU A 33 46.668 30.549 -16.238 1.00 0.00 H new ATOM 0 HB3 LEU A 33 46.240 32.198 -16.647 1.00 0.00 H new ATOM 0 HG LEU A 33 47.562 32.013 -18.751 1.00 0.00 H new ATOM 0 HD11 LEU A 33 48.317 29.796 -19.528 1.00 0.00 H new ATOM 0 HD12 LEU A 33 49.181 30.303 -18.058 1.00 0.00 H new ATOM 0 HD13 LEU A 33 47.878 29.096 -17.952 1.00 0.00 H new ATOM 0 HD21 LEU A 33 45.965 30.452 -19.886 1.00 0.00 H new ATOM 0 HD22 LEU A 33 45.493 29.799 -18.299 1.00 0.00 H new ATOM 0 HD23 LEU A 33 45.125 31.491 -18.710 1.00 0.00 H new ATOM 496 N ALA A 34 48.072 34.234 -16.854 1.00 0.00 N ATOM 497 CA ALA A 34 48.508 35.568 -17.227 1.00 0.00 C ATOM 498 C ALA A 34 47.987 36.536 -16.169 1.00 0.00 C ATOM 499 O ALA A 34 47.440 37.588 -16.494 1.00 0.00 O ATOM 500 CB ALA A 34 47.982 35.906 -18.623 1.00 0.00 C ATOM 0 H ALA A 34 47.079 34.185 -16.628 1.00 0.00 H new ATOM 0 HA ALA A 34 49.595 35.638 -17.269 1.00 0.00 H new ATOM 0 HB1 ALA A 34 48.309 36.907 -18.903 1.00 0.00 H new ATOM 0 HB2 ALA A 34 48.368 35.184 -19.342 1.00 0.00 H new ATOM 0 HB3 ALA A 34 46.893 35.868 -18.620 1.00 0.00 H new ATOM 506 N LYS A 35 48.138 36.141 -14.898 1.00 0.00 N ATOM 507 CA LYS A 35 47.573 36.815 -13.746 1.00 0.00 C ATOM 508 C LYS A 35 46.089 37.099 -13.956 1.00 0.00 C ATOM 509 O LYS A 35 45.658 38.251 -13.934 1.00 0.00 O ATOM 510 CB LYS A 35 48.387 38.063 -13.401 1.00 0.00 C ATOM 511 CG LYS A 35 49.873 37.744 -13.197 1.00 0.00 C ATOM 512 CD LYS A 35 50.088 36.620 -12.175 1.00 0.00 C ATOM 513 CE LYS A 35 51.575 36.454 -11.853 1.00 0.00 C ATOM 514 NZ LYS A 35 52.344 36.026 -13.033 1.00 0.00 N ATOM 0 H LYS A 35 48.678 35.313 -14.646 1.00 0.00 H new ATOM 0 HA LYS A 35 47.635 36.157 -12.880 1.00 0.00 H new ATOM 0 HB2 LYS A 35 48.281 38.797 -14.200 1.00 0.00 H new ATOM 0 HB3 LYS A 35 47.986 38.518 -12.495 1.00 0.00 H new ATOM 0 HG2 LYS A 35 50.315 37.456 -14.151 1.00 0.00 H new ATOM 0 HG3 LYS A 35 50.393 38.642 -12.863 1.00 0.00 H new ATOM 0 HD2 LYS A 35 49.536 36.843 -11.262 1.00 0.00 H new ATOM 0 HD3 LYS A 35 49.690 35.684 -12.568 1.00 0.00 H new ATOM 0 HE2 LYS A 35 51.974 37.398 -11.481 1.00 0.00 H new ATOM 0 HE3 LYS A 35 51.695 35.721 -11.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 53.326 35.826 -12.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 51.916 35.167 -13.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 52.334 36.782 -13.747 1.00 0.00 H new ATOM 528 N THR A 36 45.312 36.024 -14.132 1.00 0.00 N ATOM 529 CA THR A 36 43.862 36.086 -14.179 1.00 0.00 C ATOM 530 C THR A 36 43.350 36.623 -12.847 1.00 0.00 C ATOM 531 O THR A 36 42.462 37.473 -12.822 1.00 0.00 O ATOM 532 CB THR A 36 43.295 34.694 -14.475 1.00 0.00 C ATOM 533 OG1 THR A 36 43.915 34.167 -15.629 1.00 0.00 O ATOM 534 CG2 THR A 36 41.784 34.762 -14.704 1.00 0.00 C ATOM 0 H THR A 36 45.684 35.081 -14.246 1.00 0.00 H new ATOM 0 HA THR A 36 43.535 36.755 -14.975 1.00 0.00 H new ATOM 0 HB THR A 36 43.493 34.051 -13.617 1.00 0.00 H new ATOM 0 HG1 THR A 36 43.553 33.276 -15.817 1.00 0.00 H new ATOM 0 HG21 THR A 36 41.402 33.763 -14.913 1.00 0.00 H new ATOM 0 HG22 THR A 36 41.298 35.157 -13.812 1.00 0.00 H new ATOM 0 HG23 THR A 36 41.573 35.415 -15.551 1.00 0.00 H new