USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 198 hydrogens (2 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 1 GLY N :NH3+ -169:sc= -0.0614 (180deg=-0.244) USER MOD Single : A 4 SER OG : rot 97:sc= 0.121 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -160:sc= 0.607 (180deg=0.432) USER MOD Single : A 11 HIS : no HD1:sc= -9.31! C(o=-9.3!,f=-7.7!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -9.25! C(o=-9.3!,f=-11!) USER MOD Single : A 18 LYS NZ :NH3+ -147:sc= -0.511 (180deg=-1.65!) USER MOD Single : A 22 THR OG1 : rot -100:sc= -6.33! USER MOD Single : A 23 HIS : no HD1:sc= -2.67! C(o=-2.7!,f=-2.5!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.572 -5.481 -2.755 1.00 0.00 N ATOM 2 CA GLY A 1 -17.681 -4.010 -2.546 1.00 0.00 C ATOM 3 C GLY A 1 -16.571 -3.545 -1.601 1.00 0.00 C ATOM 4 O GLY A 1 -16.173 -2.397 -1.614 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.199 -5.769 -3.533 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.590 -5.726 -2.994 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.851 -5.977 -1.884 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.602 -3.490 -3.500 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -18.657 -3.763 -2.128 1.00 0.00 H new ATOM 10 N TRP A 2 -16.071 -4.426 -0.780 1.00 0.00 N ATOM 11 CA TRP A 2 -14.987 -4.033 0.166 1.00 0.00 C ATOM 12 C TRP A 2 -13.665 -4.690 -0.241 1.00 0.00 C ATOM 13 O TRP A 2 -12.597 -4.194 0.056 1.00 0.00 O ATOM 14 CB TRP A 2 -15.445 -4.549 1.530 1.00 0.00 C ATOM 15 CG TRP A 2 -15.639 -6.030 1.463 1.00 0.00 C ATOM 16 CD1 TRP A 2 -16.831 -6.651 1.320 1.00 0.00 C ATOM 17 CD2 TRP A 2 -14.634 -7.083 1.535 1.00 0.00 C ATOM 18 NE1 TRP A 2 -16.623 -8.019 1.298 1.00 0.00 N ATOM 19 CE2 TRP A 2 -15.285 -8.335 1.428 1.00 0.00 C ATOM 20 CE3 TRP A 2 -13.235 -7.074 1.682 1.00 0.00 C ATOM 21 CZ2 TRP A 2 -14.573 -9.534 1.466 1.00 0.00 C ATOM 22 CZ3 TRP A 2 -12.516 -8.280 1.720 1.00 0.00 C ATOM 23 CH2 TRP A 2 -13.184 -9.507 1.611 1.00 0.00 C ATOM 0 H TRP A 2 -16.365 -5.401 -0.722 1.00 0.00 H new ATOM 0 HA TRP A 2 -14.817 -2.956 0.174 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -14.705 -4.303 2.291 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -16.376 -4.062 1.821 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -17.789 -6.160 1.237 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -17.367 -8.709 1.198 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -12.710 -6.134 1.766 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -15.092 -10.477 1.384 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -11.442 -8.262 1.834 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -12.625 -10.431 1.639 1.00 0.00 H new ATOM 34 N GLY A 3 -13.729 -5.803 -0.919 1.00 0.00 N ATOM 35 CA GLY A 3 -12.477 -6.490 -1.344 1.00 0.00 C ATOM 36 C GLY A 3 -11.585 -5.505 -2.102 1.00 0.00 C ATOM 37 O GLY A 3 -10.383 -5.479 -1.926 1.00 0.00 O ATOM 0 H GLY A 3 -14.594 -6.266 -1.197 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.949 -6.878 -0.473 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -12.716 -7.343 -1.979 1.00 0.00 H new ATOM 41 N SER A 4 -12.164 -4.693 -2.945 1.00 0.00 N ATOM 42 CA SER A 4 -11.348 -3.710 -3.713 1.00 0.00 C ATOM 43 C SER A 4 -10.308 -3.056 -2.799 1.00 0.00 C ATOM 44 O SER A 4 -9.199 -3.538 -2.667 1.00 0.00 O ATOM 45 CB SER A 4 -12.350 -2.670 -4.215 1.00 0.00 C ATOM 46 OG SER A 4 -13.537 -2.747 -3.435 1.00 0.00 O ATOM 0 H SER A 4 -13.166 -4.668 -3.135 1.00 0.00 H new ATOM 0 HA SER A 4 -10.801 -4.178 -4.532 1.00 0.00 H new ATOM 0 HB2 SER A 4 -11.920 -1.671 -4.146 1.00 0.00 H new ATOM 0 HB3 SER A 4 -12.579 -2.847 -5.266 1.00 0.00 H new ATOM 0 HG SER A 4 -13.508 -2.070 -2.727 1.00 0.00 H new ATOM 52 N PHE A 5 -10.660 -1.957 -2.179 1.00 0.00 N ATOM 53 CA PHE A 5 -9.704 -1.254 -1.276 1.00 0.00 C ATOM 54 C PHE A 5 -8.888 -2.279 -0.491 1.00 0.00 C ATOM 55 O PHE A 5 -7.691 -2.161 -0.382 1.00 0.00 O ATOM 56 CB PHE A 5 -10.555 -0.389 -0.329 1.00 0.00 C ATOM 57 CG PHE A 5 -11.633 0.325 -1.110 1.00 0.00 C ATOM 58 CD1 PHE A 5 -11.301 1.406 -1.936 1.00 0.00 C ATOM 59 CD2 PHE A 5 -12.965 -0.095 -1.008 1.00 0.00 C ATOM 60 CE1 PHE A 5 -12.302 2.067 -2.659 1.00 0.00 C ATOM 61 CE2 PHE A 5 -13.965 0.567 -1.732 1.00 0.00 C ATOM 62 CZ PHE A 5 -13.633 1.647 -2.557 1.00 0.00 C ATOM 0 H PHE A 5 -11.576 -1.516 -2.262 1.00 0.00 H new ATOM 0 HA PHE A 5 -9.001 -0.635 -1.834 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -11.006 -1.015 0.441 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -9.922 0.337 0.181 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -10.274 1.730 -2.015 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -13.221 -0.929 -0.371 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -12.047 2.901 -3.296 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -14.992 0.244 -1.653 1.00 0.00 H new ATOM 0 HZ PHE A 5 -14.404 2.157 -3.115 1.00 0.00 H new ATOM 72 N PHE A 6 -9.499 -3.306 0.040 1.00 0.00 N ATOM 73 CA PHE A 6 -8.678 -4.295 0.781 1.00 0.00 C ATOM 74 C PHE A 6 -7.463 -4.663 -0.078 1.00 0.00 C ATOM 75 O PHE A 6 -6.340 -4.658 0.388 1.00 0.00 O ATOM 76 CB PHE A 6 -9.593 -5.502 1.037 1.00 0.00 C ATOM 77 CG PHE A 6 -10.219 -5.368 2.405 1.00 0.00 C ATOM 78 CD1 PHE A 6 -11.205 -4.401 2.632 1.00 0.00 C ATOM 79 CD2 PHE A 6 -9.812 -6.211 3.447 1.00 0.00 C ATOM 80 CE1 PHE A 6 -11.784 -4.277 3.901 1.00 0.00 C ATOM 81 CE2 PHE A 6 -10.392 -6.087 4.714 1.00 0.00 C ATOM 82 CZ PHE A 6 -11.378 -5.120 4.942 1.00 0.00 C ATOM 0 H PHE A 6 -10.500 -3.496 -0.006 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.300 -3.914 1.729 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -10.368 -5.555 0.273 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -9.021 -6.427 0.975 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -11.519 -3.751 1.829 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.050 -6.957 3.272 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -12.544 -3.530 4.077 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -10.079 -6.738 5.517 1.00 0.00 H new ATOM 0 HZ PHE A 6 -11.825 -5.024 5.920 1.00 0.00 H new ATOM 92 N LYS A 7 -7.663 -4.935 -1.345 1.00 0.00 N ATOM 93 CA LYS A 7 -6.506 -5.271 -2.216 1.00 0.00 C ATOM 94 C LYS A 7 -5.880 -4.000 -2.780 1.00 0.00 C ATOM 95 O LYS A 7 -4.733 -3.692 -2.506 1.00 0.00 O ATOM 96 CB LYS A 7 -7.085 -6.133 -3.338 1.00 0.00 C ATOM 97 CG LYS A 7 -5.981 -6.478 -4.339 1.00 0.00 C ATOM 98 CD LYS A 7 -6.597 -6.704 -5.721 1.00 0.00 C ATOM 99 CE LYS A 7 -7.119 -5.375 -6.271 1.00 0.00 C ATOM 100 NZ LYS A 7 -8.406 -5.715 -6.940 1.00 0.00 N ATOM 0 H LYS A 7 -8.573 -4.938 -1.806 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.720 -5.793 -1.671 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.514 -7.046 -2.925 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.892 -5.600 -3.840 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.250 -5.671 -4.383 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.449 -7.373 -4.016 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.853 -7.123 -6.398 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.410 -7.427 -5.655 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.269 -4.649 -5.472 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.413 -4.934 -6.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.826 -4.853 -7.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -8.231 -6.403 -7.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -9.061 -6.126 -6.245 1.00 0.00 H new ATOM 114 N LYS A 8 -6.609 -3.252 -3.561 1.00 0.00 N ATOM 115 CA LYS A 8 -6.011 -2.008 -4.116 1.00 0.00 C ATOM 116 C LYS A 8 -5.418 -1.185 -2.973 1.00 0.00 C ATOM 117 O LYS A 8 -4.320 -0.670 -3.078 1.00 0.00 O ATOM 118 CB LYS A 8 -7.136 -1.246 -4.833 1.00 0.00 C ATOM 119 CG LYS A 8 -8.459 -1.417 -4.092 1.00 0.00 C ATOM 120 CD LYS A 8 -9.225 -0.093 -4.105 1.00 0.00 C ATOM 121 CE LYS A 8 -9.780 0.164 -5.507 1.00 0.00 C ATOM 122 NZ LYS A 8 -10.440 1.496 -5.422 1.00 0.00 N ATOM 0 H LYS A 8 -7.573 -3.443 -3.834 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.207 -2.222 -4.821 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.883 -0.188 -4.896 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.236 -1.611 -5.855 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -9.054 -2.199 -4.564 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.275 -1.733 -3.065 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -10.039 -0.125 -3.381 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -8.566 0.723 -3.808 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.985 0.164 -6.252 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -10.490 -0.610 -5.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.119 1.598 -6.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -10.942 1.577 -4.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -9.721 2.245 -5.488 1.00 0.00 H new ATOM 136 N ALA A 9 -6.106 -1.074 -1.862 1.00 0.00 N ATOM 137 CA ALA A 9 -5.512 -0.295 -0.736 1.00 0.00 C ATOM 138 C ALA A 9 -4.366 -1.097 -0.116 1.00 0.00 C ATOM 139 O ALA A 9 -3.329 -0.552 0.208 1.00 0.00 O ATOM 140 CB ALA A 9 -6.632 -0.058 0.279 1.00 0.00 C ATOM 0 H ALA A 9 -7.027 -1.477 -1.690 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.104 0.658 -1.072 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.243 0.510 1.124 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -7.439 0.501 -0.194 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.013 -1.017 0.631 1.00 0.00 H new ATOM 146 N ALA A 10 -4.521 -2.391 0.045 1.00 0.00 N ATOM 147 CA ALA A 10 -3.406 -3.185 0.630 1.00 0.00 C ATOM 148 C ALA A 10 -2.111 -2.901 -0.132 1.00 0.00 C ATOM 149 O ALA A 10 -1.131 -2.455 0.435 1.00 0.00 O ATOM 150 CB ALA A 10 -3.810 -4.649 0.461 1.00 0.00 C ATOM 0 H ALA A 10 -5.358 -2.919 -0.200 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.232 -2.935 1.677 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.031 -5.291 0.872 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.746 -4.831 0.989 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.941 -4.870 -0.598 1.00 0.00 H new ATOM 156 N HIS A 11 -2.091 -3.152 -1.417 1.00 0.00 N ATOM 157 CA HIS A 11 -0.844 -2.889 -2.188 1.00 0.00 C ATOM 158 C HIS A 11 -0.607 -1.377 -2.319 1.00 0.00 C ATOM 159 O HIS A 11 0.519 -0.931 -2.412 1.00 0.00 O ATOM 160 CB HIS A 11 -1.034 -3.568 -3.557 1.00 0.00 C ATOM 161 CG HIS A 11 -1.724 -2.641 -4.526 1.00 0.00 C ATOM 162 ND1 HIS A 11 -2.913 -2.979 -5.152 1.00 0.00 N ATOM 163 CD2 HIS A 11 -1.388 -1.400 -5.005 1.00 0.00 C ATOM 164 CE1 HIS A 11 -3.245 -1.961 -5.967 1.00 0.00 C ATOM 165 NE2 HIS A 11 -2.349 -0.972 -5.916 1.00 0.00 N ATOM 0 H HIS A 11 -2.873 -3.522 -1.957 1.00 0.00 H new ATOM 0 HA HIS A 11 0.038 -3.290 -1.689 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.065 -3.864 -3.958 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.621 -4.478 -3.438 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.510 -0.840 -4.718 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -4.129 -1.946 -6.587 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -2.365 -0.093 -6.433 1.00 0.00 H new ATOM 173 N VAL A 12 -1.645 -0.573 -2.304 1.00 0.00 N ATOM 174 CA VAL A 12 -1.427 0.898 -2.406 1.00 0.00 C ATOM 175 C VAL A 12 -0.754 1.387 -1.122 1.00 0.00 C ATOM 176 O VAL A 12 0.312 1.974 -1.147 1.00 0.00 O ATOM 177 CB VAL A 12 -2.826 1.504 -2.566 1.00 0.00 C ATOM 178 CG1 VAL A 12 -2.821 2.963 -2.100 1.00 0.00 C ATOM 179 CG2 VAL A 12 -3.235 1.450 -4.040 1.00 0.00 C ATOM 0 H VAL A 12 -2.618 -0.870 -2.227 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.784 1.180 -3.240 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.533 0.935 -1.962 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.819 3.386 -2.217 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -2.528 3.009 -1.051 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.112 3.534 -2.700 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -4.230 1.880 -4.158 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.521 2.018 -4.637 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.246 0.413 -4.377 1.00 0.00 H new ATOM 189 N GLY A 13 -1.364 1.133 0.003 1.00 0.00 N ATOM 190 CA GLY A 13 -0.757 1.562 1.289 1.00 0.00 C ATOM 191 C GLY A 13 0.577 0.840 1.467 1.00 0.00 C ATOM 192 O GLY A 13 1.521 1.383 2.006 1.00 0.00 O ATOM 0 H GLY A 13 -2.257 0.647 0.085 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.606 2.641 1.294 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.426 1.330 2.118 1.00 0.00 H new ATOM 196 N LYS A 14 0.666 -0.381 1.009 1.00 0.00 N ATOM 197 CA LYS A 14 1.946 -1.130 1.148 1.00 0.00 C ATOM 198 C LYS A 14 3.026 -0.480 0.272 1.00 0.00 C ATOM 199 O LYS A 14 4.177 -0.398 0.656 1.00 0.00 O ATOM 200 CB LYS A 14 1.629 -2.562 0.687 1.00 0.00 C ATOM 201 CG LYS A 14 2.907 -3.252 0.200 1.00 0.00 C ATOM 202 CD LYS A 14 2.572 -4.664 -0.286 1.00 0.00 C ATOM 203 CE LYS A 14 3.655 -5.636 0.184 1.00 0.00 C ATOM 204 NZ LYS A 14 3.081 -6.991 -0.048 1.00 0.00 N ATOM 0 H LYS A 14 -0.089 -0.888 0.547 1.00 0.00 H new ATOM 0 HA LYS A 14 2.329 -1.125 2.168 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.191 -3.129 1.509 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.890 -2.540 -0.114 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.359 -2.676 -0.607 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.638 -3.298 1.007 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.600 -4.972 0.100 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.502 -4.679 -1.374 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.580 -5.498 -0.376 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.894 -5.483 1.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.766 -7.714 0.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.205 -7.096 0.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.870 -7.110 -1.059 1.00 0.00 H new ATOM 218 N HIS A 15 2.668 0.000 -0.894 1.00 0.00 N ATOM 219 CA HIS A 15 3.688 0.651 -1.763 1.00 0.00 C ATOM 220 C HIS A 15 4.072 2.010 -1.164 1.00 0.00 C ATOM 221 O HIS A 15 5.236 2.343 -1.052 1.00 0.00 O ATOM 222 CB HIS A 15 3.013 0.787 -3.145 1.00 0.00 C ATOM 223 CG HIS A 15 2.660 2.225 -3.446 1.00 0.00 C ATOM 224 ND1 HIS A 15 3.619 3.224 -3.496 1.00 0.00 N ATOM 225 CD2 HIS A 15 1.462 2.839 -3.714 1.00 0.00 C ATOM 226 CE1 HIS A 15 2.986 4.377 -3.784 1.00 0.00 C ATOM 227 NE2 HIS A 15 1.671 4.198 -3.927 1.00 0.00 N ATOM 0 H HIS A 15 1.723 -0.032 -1.276 1.00 0.00 H new ATOM 0 HA HIS A 15 4.613 0.081 -1.847 1.00 0.00 H new ATOM 0 HB2 HIS A 15 3.681 0.405 -3.917 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.111 0.176 -3.173 1.00 0.00 H new ATOM 0 HD2 HIS A 15 0.503 2.343 -3.754 1.00 0.00 H new ATOM 0 HE1 HIS A 15 3.482 5.331 -3.887 1.00 0.00 H new ATOM 0 HE2 HIS A 15 0.970 4.906 -4.146 1.00 0.00 H new ATOM 235 N VAL A 16 3.102 2.789 -0.770 1.00 0.00 N ATOM 236 CA VAL A 16 3.414 4.116 -0.169 1.00 0.00 C ATOM 237 C VAL A 16 4.212 3.920 1.121 1.00 0.00 C ATOM 238 O VAL A 16 5.271 4.488 1.301 1.00 0.00 O ATOM 239 CB VAL A 16 2.054 4.749 0.129 1.00 0.00 C ATOM 240 CG1 VAL A 16 2.258 6.089 0.834 1.00 0.00 C ATOM 241 CG2 VAL A 16 1.299 4.974 -1.184 1.00 0.00 C ATOM 0 H VAL A 16 2.109 2.564 -0.838 1.00 0.00 H new ATOM 0 HA VAL A 16 4.013 4.744 -0.828 1.00 0.00 H new ATOM 0 HB VAL A 16 1.477 4.085 0.772 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.289 6.540 1.046 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.797 5.930 1.768 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.835 6.754 0.191 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.329 5.425 -0.973 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.877 5.639 -1.827 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.153 4.019 -1.688 1.00 0.00 H new ATOM 251 N GLY A 17 3.713 3.112 2.017 1.00 0.00 N ATOM 252 CA GLY A 17 4.444 2.872 3.292 1.00 0.00 C ATOM 253 C GLY A 17 5.811 2.261 2.981 1.00 0.00 C ATOM 254 O GLY A 17 6.817 2.635 3.549 1.00 0.00 O ATOM 0 H GLY A 17 2.831 2.608 1.920 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.566 3.808 3.837 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.871 2.203 3.933 1.00 0.00 H new ATOM 258 N LYS A 18 5.867 1.326 2.081 1.00 0.00 N ATOM 259 CA LYS A 18 7.181 0.717 1.752 1.00 0.00 C ATOM 260 C LYS A 18 8.025 1.714 0.954 1.00 0.00 C ATOM 261 O LYS A 18 8.988 2.284 1.451 1.00 0.00 O ATOM 262 CB LYS A 18 6.848 -0.515 0.907 1.00 0.00 C ATOM 263 CG LYS A 18 8.136 -1.113 0.334 1.00 0.00 C ATOM 264 CD LYS A 18 7.846 -1.726 -1.038 1.00 0.00 C ATOM 265 CE LYS A 18 8.230 -0.730 -2.134 1.00 0.00 C ATOM 266 NZ LYS A 18 6.949 -0.404 -2.821 1.00 0.00 N ATOM 0 H LYS A 18 5.069 0.959 1.563 1.00 0.00 H new ATOM 0 HA LYS A 18 7.755 0.450 2.639 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.331 -1.257 1.516 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.172 -0.240 0.097 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.900 -0.341 0.245 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.528 -1.874 1.009 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.408 -2.652 -1.160 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.789 -1.981 -1.118 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.691 0.163 -1.712 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.951 -1.164 -2.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.131 -0.226 -3.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.290 -1.203 -2.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.530 0.445 -2.390 1.00 0.00 H new ATOM 280 N ALA A 19 7.664 1.937 -0.279 1.00 0.00 N ATOM 281 CA ALA A 19 8.426 2.898 -1.116 1.00 0.00 C ATOM 282 C ALA A 19 8.821 4.114 -0.280 1.00 0.00 C ATOM 283 O ALA A 19 9.891 4.655 -0.433 1.00 0.00 O ATOM 284 CB ALA A 19 7.461 3.305 -2.228 1.00 0.00 C ATOM 0 H ALA A 19 6.871 1.492 -0.742 1.00 0.00 H new ATOM 0 HA ALA A 19 9.345 2.467 -1.513 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.951 4.017 -2.892 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.167 2.422 -2.796 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.576 3.767 -1.791 1.00 0.00 H new ATOM 290 N ALA A 20 7.964 4.546 0.603 1.00 0.00 N ATOM 291 CA ALA A 20 8.296 5.735 1.442 1.00 0.00 C ATOM 292 C ALA A 20 9.003 5.325 2.741 1.00 0.00 C ATOM 293 O ALA A 20 10.007 5.899 3.112 1.00 0.00 O ATOM 294 CB ALA A 20 6.949 6.388 1.751 1.00 0.00 C ATOM 0 H ALA A 20 7.050 4.129 0.781 1.00 0.00 H new ATOM 0 HA ALA A 20 8.978 6.410 0.926 1.00 0.00 H new ATOM 0 HB1 ALA A 20 7.107 7.273 2.367 1.00 0.00 H new ATOM 0 HB2 ALA A 20 6.462 6.676 0.819 1.00 0.00 H new ATOM 0 HB3 ALA A 20 6.316 5.681 2.287 1.00 0.00 H new ATOM 300 N LEU A 21 8.492 4.349 3.444 1.00 0.00 N ATOM 301 CA LEU A 21 9.153 3.940 4.720 1.00 0.00 C ATOM 302 C LEU A 21 10.166 2.816 4.469 1.00 0.00 C ATOM 303 O LEU A 21 11.250 2.829 5.017 1.00 0.00 O ATOM 304 CB LEU A 21 8.029 3.468 5.650 1.00 0.00 C ATOM 305 CG LEU A 21 6.820 4.397 5.517 1.00 0.00 C ATOM 306 CD1 LEU A 21 5.638 3.810 6.291 1.00 0.00 C ATOM 307 CD2 LEU A 21 7.170 5.771 6.093 1.00 0.00 C ATOM 0 H LEU A 21 7.655 3.822 3.195 1.00 0.00 H new ATOM 0 HA LEU A 21 9.708 4.767 5.163 1.00 0.00 H new ATOM 0 HB2 LEU A 21 7.743 2.446 5.400 1.00 0.00 H new ATOM 0 HB3 LEU A 21 8.379 3.458 6.682 1.00 0.00 H new ATOM 0 HG LEU A 21 6.553 4.498 4.465 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.777 4.471 6.197 1.00 0.00 H new ATOM 0 HD12 LEU A 21 5.389 2.829 5.886 1.00 0.00 H new ATOM 0 HD13 LEU A 21 5.905 3.710 7.343 1.00 0.00 H new ATOM 0 HD21 LEU A 21 6.310 6.435 5.999 1.00 0.00 H new ATOM 0 HD22 LEU A 21 7.436 5.668 7.145 1.00 0.00 H new ATOM 0 HD23 LEU A 21 8.014 6.191 5.545 1.00 0.00 H new ATOM 319 N THR A 22 9.844 1.846 3.650 1.00 0.00 N ATOM 320 CA THR A 22 10.840 0.757 3.405 1.00 0.00 C ATOM 321 C THR A 22 12.178 1.372 3.013 1.00 0.00 C ATOM 322 O THR A 22 13.226 0.885 3.390 1.00 0.00 O ATOM 323 CB THR A 22 10.307 -0.092 2.248 1.00 0.00 C ATOM 324 OG1 THR A 22 9.221 -0.884 2.700 1.00 0.00 O ATOM 325 CG2 THR A 22 11.420 -1.012 1.742 1.00 0.00 C ATOM 0 H THR A 22 8.958 1.760 3.152 1.00 0.00 H new ATOM 0 HA THR A 22 10.983 0.150 4.299 1.00 0.00 H new ATOM 0 HB THR A 22 9.972 0.563 1.443 1.00 0.00 H new ATOM 0 HG1 THR A 22 9.533 -1.796 2.878 1.00 0.00 H new ATOM 0 HG21 THR A 22 11.044 -1.618 0.918 1.00 0.00 H new ATOM 0 HG22 THR A 22 12.260 -0.410 1.396 1.00 0.00 H new ATOM 0 HG23 THR A 22 11.749 -1.664 2.551 1.00 0.00 H new ATOM 333 N HIS A 23 12.163 2.437 2.256 1.00 0.00 N ATOM 334 CA HIS A 23 13.461 3.050 1.860 1.00 0.00 C ATOM 335 C HIS A 23 13.263 4.230 0.906 1.00 0.00 C ATOM 336 O HIS A 23 14.164 4.593 0.175 1.00 0.00 O ATOM 337 CB HIS A 23 14.225 1.926 1.159 1.00 0.00 C ATOM 338 CG HIS A 23 15.346 1.454 2.044 1.00 0.00 C ATOM 339 ND1 HIS A 23 15.725 0.122 2.110 1.00 0.00 N ATOM 340 CD2 HIS A 23 16.179 2.124 2.905 1.00 0.00 C ATOM 341 CE1 HIS A 23 16.744 0.033 2.983 1.00 0.00 C ATOM 342 NE2 HIS A 23 17.061 1.225 3.497 1.00 0.00 N ATOM 0 H HIS A 23 11.326 2.900 1.902 1.00 0.00 H new ATOM 0 HA HIS A 23 13.992 3.448 2.725 1.00 0.00 H new ATOM 0 HB2 HIS A 23 13.552 1.099 0.935 1.00 0.00 H new ATOM 0 HB3 HIS A 23 14.623 2.280 0.208 1.00 0.00 H new ATOM 0 HD2 HIS A 23 16.154 3.187 3.094 1.00 0.00 H new ATOM 0 HE1 HIS A 23 17.245 -0.889 3.238 1.00 0.00 H new ATOM 0 HE2 HIS A 23 17.792 1.432 4.177 1.00 0.00 H new ATOM 350 N TYR A 24 12.113 4.853 0.906 1.00 0.00 N ATOM 351 CA TYR A 24 11.921 6.017 -0.007 1.00 0.00 C ATOM 352 C TYR A 24 12.188 5.563 -1.437 1.00 0.00 C ATOM 353 O TYR A 24 12.435 6.355 -2.324 1.00 0.00 O ATOM 354 CB TYR A 24 12.944 7.069 0.444 1.00 0.00 C ATOM 355 CG TYR A 24 13.325 6.817 1.883 1.00 0.00 C ATOM 356 CD1 TYR A 24 12.395 7.053 2.899 1.00 0.00 C ATOM 357 CD2 TYR A 24 14.600 6.338 2.192 1.00 0.00 C ATOM 358 CE1 TYR A 24 12.743 6.814 4.233 1.00 0.00 C ATOM 359 CE2 TYR A 24 14.953 6.101 3.527 1.00 0.00 C ATOM 360 CZ TYR A 24 14.024 6.342 4.548 1.00 0.00 C ATOM 361 OH TYR A 24 14.371 6.109 5.863 1.00 0.00 O ATOM 0 H TYR A 24 11.311 4.611 1.488 1.00 0.00 H new ATOM 0 HA TYR A 24 10.911 6.426 0.027 1.00 0.00 H new ATOM 0 HB2 TYR A 24 13.829 7.026 -0.190 1.00 0.00 H new ATOM 0 HB3 TYR A 24 12.524 8.069 0.338 1.00 0.00 H new ATOM 0 HD1 TYR A 24 11.409 7.419 2.655 1.00 0.00 H new ATOM 0 HD2 TYR A 24 15.313 6.150 1.403 1.00 0.00 H new ATOM 0 HE1 TYR A 24 12.025 6.993 5.019 1.00 0.00 H new ATOM 0 HE2 TYR A 24 15.939 5.733 3.769 1.00 0.00 H new ATOM 0 HH TYR A 24 15.294 5.783 5.905 1.00 0.00 H new ATOM 371 N LEU A 25 12.136 4.279 -1.656 1.00 0.00 N ATOM 372 CA LEU A 25 12.384 3.742 -3.025 1.00 0.00 C ATOM 373 C LEU A 25 13.834 4.004 -3.442 1.00 0.00 C ATOM 374 O LEU A 25 14.299 5.127 -3.406 1.00 0.00 O ATOM 375 CB LEU A 25 11.418 4.506 -3.931 1.00 0.00 C ATOM 376 CG LEU A 25 11.199 3.720 -5.224 1.00 0.00 C ATOM 377 CD1 LEU A 25 9.915 2.897 -5.110 1.00 0.00 C ATOM 378 CD2 LEU A 25 11.078 4.693 -6.397 1.00 0.00 C ATOM 0 H LEU A 25 11.932 3.576 -0.945 1.00 0.00 H new ATOM 0 HA LEU A 25 12.229 2.665 -3.081 1.00 0.00 H new ATOM 0 HB2 LEU A 25 10.467 4.658 -3.420 1.00 0.00 H new ATOM 0 HB3 LEU A 25 11.820 5.494 -4.157 1.00 0.00 H new ATOM 0 HG LEU A 25 12.044 3.052 -5.391 1.00 0.00 H new ATOM 0 HD11 LEU A 25 9.759 2.337 -6.032 1.00 0.00 H new ATOM 0 HD12 LEU A 25 10.001 2.203 -4.274 1.00 0.00 H new ATOM 0 HD13 LEU A 25 9.069 3.564 -4.943 1.00 0.00 H new ATOM 0 HD21 LEU A 25 10.922 4.133 -7.319 1.00 0.00 H new ATOM 0 HD22 LEU A 25 10.233 5.361 -6.230 1.00 0.00 H new ATOM 0 HD23 LEU A 25 11.993 5.280 -6.479 1.00 0.00 H new HETATM 390 N NH2 A 26 14.574 3.006 -3.840 1.00 0.00 N TER 393 NH2 A 26