USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 144 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 3 LYS NZ :NH3+ -145:sc= -0.106 (180deg=-0.385) USER MOD Single : A 5 TYR OH : rot 180:sc= 0.213 USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 5.251 4.340 -1.491 1.00 0.00 N ATOM 14 CA CYS A 2 5.041 3.193 -0.648 1.00 0.00 C ATOM 15 C CYS A 2 6.346 2.796 0.000 1.00 0.00 C ATOM 16 O CYS A 2 7.343 2.539 -0.681 1.00 0.00 O ATOM 17 CB CYS A 2 4.487 2.059 -1.468 1.00 0.00 C ATOM 18 SG CYS A 2 3.022 2.545 -2.434 1.00 0.00 S ATOM 0 HA CYS A 2 4.324 3.438 0.136 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.259 1.694 -2.145 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.225 1.232 -0.808 1.00 0.00 H new ATOM 23 N LYS A 3 6.337 2.753 1.296 1.00 0.00 N ATOM 24 CA LYS A 3 7.530 2.482 2.070 1.00 0.00 C ATOM 25 C LYS A 3 7.826 0.993 2.040 1.00 0.00 C ATOM 26 O LYS A 3 8.912 0.560 1.639 1.00 0.00 O ATOM 27 CB LYS A 3 7.310 2.916 3.519 1.00 0.00 C ATOM 28 CG LYS A 3 6.787 4.342 3.696 1.00 0.00 C ATOM 29 CD LYS A 3 7.814 5.422 3.369 1.00 0.00 C ATOM 30 CE LYS A 3 8.996 5.387 4.330 1.00 0.00 C ATOM 31 NZ LYS A 3 8.568 5.415 5.748 1.00 0.00 N ATOM 0 H LYS A 3 5.501 2.905 1.860 1.00 0.00 H new ATOM 0 HA LYS A 3 8.368 3.034 1.644 1.00 0.00 H new ATOM 0 HB2 LYS A 3 6.606 2.227 3.986 1.00 0.00 H new ATOM 0 HB3 LYS A 3 8.253 2.822 4.058 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.914 4.480 3.059 1.00 0.00 H new ATOM 0 HG3 LYS A 3 6.454 4.471 4.726 1.00 0.00 H new ATOM 0 HD2 LYS A 3 8.171 5.287 2.348 1.00 0.00 H new ATOM 0 HD3 LYS A 3 7.338 6.402 3.413 1.00 0.00 H new ATOM 0 HE2 LYS A 3 9.583 4.487 4.148 1.00 0.00 H new ATOM 0 HE3 LYS A 3 9.648 6.238 4.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 9.257 5.957 6.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.633 5.864 5.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 8.514 4.443 6.114 1.00 0.00 H new ATOM 45 N GLU A 4 6.852 0.220 2.435 1.00 0.00 N ATOM 46 CA GLU A 4 6.968 -1.197 2.505 1.00 0.00 C ATOM 47 C GLU A 4 5.949 -1.783 1.560 1.00 0.00 C ATOM 48 O GLU A 4 4.877 -1.236 1.420 1.00 0.00 O ATOM 49 CB GLU A 4 6.607 -1.673 3.911 1.00 0.00 C ATOM 50 CG GLU A 4 7.262 -0.928 5.070 1.00 0.00 C ATOM 51 CD GLU A 4 8.763 -0.878 5.006 1.00 0.00 C ATOM 52 OE1 GLU A 4 9.400 -1.887 4.642 1.00 0.00 O ATOM 53 OE2 GLU A 4 9.346 0.168 5.364 1.00 0.00 O ATOM 0 H GLU A 4 5.939 0.573 2.722 1.00 0.00 H new ATOM 0 HA GLU A 4 7.985 -1.499 2.255 1.00 0.00 H new ATOM 0 HB2 GLU A 4 5.526 -1.603 4.028 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.869 -2.728 3.992 1.00 0.00 H new ATOM 0 HG2 GLU A 4 6.877 0.092 5.095 1.00 0.00 H new ATOM 0 HG3 GLU A 4 6.966 -1.403 6.005 1.00 0.00 H new ATOM 60 N TYR A 5 6.279 -2.837 0.878 1.00 0.00 N ATOM 61 CA TYR A 5 5.281 -3.511 0.068 1.00 0.00 C ATOM 62 C TYR A 5 4.652 -4.626 0.897 1.00 0.00 C ATOM 63 O TYR A 5 3.441 -4.717 1.037 1.00 0.00 O ATOM 64 CB TYR A 5 5.900 -4.054 -1.223 1.00 0.00 C ATOM 65 CG TYR A 5 4.893 -4.610 -2.217 1.00 0.00 C ATOM 66 CD1 TYR A 5 4.048 -3.766 -2.924 1.00 0.00 C ATOM 67 CD2 TYR A 5 4.791 -5.971 -2.446 1.00 0.00 C ATOM 68 CE1 TYR A 5 3.128 -4.269 -3.822 1.00 0.00 C ATOM 69 CE2 TYR A 5 3.878 -6.477 -3.343 1.00 0.00 C ATOM 70 CZ TYR A 5 3.047 -5.623 -4.024 1.00 0.00 C ATOM 71 OH TYR A 5 2.130 -6.128 -4.915 1.00 0.00 O ATOM 0 H TYR A 5 7.211 -3.252 0.858 1.00 0.00 H new ATOM 0 HA TYR A 5 4.507 -2.803 -0.227 1.00 0.00 H new ATOM 0 HB2 TYR A 5 6.465 -3.256 -1.705 1.00 0.00 H new ATOM 0 HB3 TYR A 5 6.612 -4.839 -0.968 1.00 0.00 H new ATOM 0 HD1 TYR A 5 4.111 -2.699 -2.769 1.00 0.00 H new ATOM 0 HD2 TYR A 5 5.440 -6.649 -1.911 1.00 0.00 H new ATOM 0 HE1 TYR A 5 2.475 -3.600 -4.363 1.00 0.00 H new ATOM 0 HE2 TYR A 5 3.816 -7.542 -3.510 1.00 0.00 H new ATOM 0 HH TYR A 5 2.203 -7.105 -4.941 1.00 0.00 H new ATOM 81 N TRP A 6 5.523 -5.403 1.505 1.00 0.00 N ATOM 82 CA TRP A 6 5.190 -6.580 2.343 1.00 0.00 C ATOM 83 C TRP A 6 4.122 -6.288 3.429 1.00 0.00 C ATOM 84 O TRP A 6 3.183 -7.071 3.605 1.00 0.00 O ATOM 85 CB TRP A 6 6.483 -7.155 2.989 1.00 0.00 C ATOM 86 CG TRP A 6 7.212 -6.171 3.870 1.00 0.00 C ATOM 87 CD1 TRP A 6 7.995 -5.134 3.466 1.00 0.00 C ATOM 88 CD2 TRP A 6 7.218 -6.137 5.300 1.00 0.00 C ATOM 89 NE1 TRP A 6 8.450 -4.438 4.552 1.00 0.00 N ATOM 90 CE2 TRP A 6 8.001 -5.039 5.687 1.00 0.00 C ATOM 91 CE3 TRP A 6 6.630 -6.922 6.286 1.00 0.00 C ATOM 92 CZ2 TRP A 6 8.209 -4.705 7.017 1.00 0.00 C ATOM 93 CZ3 TRP A 6 6.841 -6.593 7.606 1.00 0.00 C ATOM 94 CH2 TRP A 6 7.624 -5.493 7.962 1.00 0.00 C ATOM 0 H TRP A 6 6.528 -5.242 1.439 1.00 0.00 H new ATOM 0 HA TRP A 6 4.746 -7.320 1.678 1.00 0.00 H new ATOM 0 HB2 TRP A 6 6.223 -8.034 3.579 1.00 0.00 H new ATOM 0 HB3 TRP A 6 7.156 -7.489 2.199 1.00 0.00 H new ATOM 0 HD1 TRP A 6 8.224 -4.895 2.438 1.00 0.00 H new ATOM 0 HE1 TRP A 6 9.033 -3.602 4.517 1.00 0.00 H new ATOM 0 HE3 TRP A 6 6.020 -7.773 6.021 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 8.812 -3.853 7.293 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 6.392 -7.197 8.381 1.00 0.00 H new ATOM 0 HH2 TRP A 6 7.769 -5.262 9.007 1.00 0.00 H new ATOM 105 N GLU A 7 4.269 -5.161 4.121 1.00 0.00 N ATOM 106 CA GLU A 7 3.366 -4.741 5.208 1.00 0.00 C ATOM 107 C GLU A 7 2.007 -4.333 4.649 1.00 0.00 C ATOM 108 O GLU A 7 0.975 -4.433 5.305 1.00 0.00 O ATOM 109 CB GLU A 7 4.014 -3.549 5.955 1.00 0.00 C ATOM 110 CG GLU A 7 3.177 -2.898 7.064 1.00 0.00 C ATOM 111 CD GLU A 7 2.936 -3.791 8.256 1.00 0.00 C ATOM 112 OE1 GLU A 7 3.778 -3.805 9.173 1.00 0.00 O ATOM 113 OE2 GLU A 7 1.887 -4.459 8.321 1.00 0.00 O ATOM 0 H GLU A 7 5.026 -4.500 3.946 1.00 0.00 H new ATOM 0 HA GLU A 7 3.211 -5.573 5.895 1.00 0.00 H new ATOM 0 HB2 GLU A 7 4.953 -3.890 6.392 1.00 0.00 H new ATOM 0 HB3 GLU A 7 4.264 -2.782 5.222 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.679 -1.990 7.399 1.00 0.00 H new ATOM 0 HG3 GLU A 7 2.215 -2.596 6.649 1.00 0.00 H new ATOM 120 N CYS A 8 2.022 -3.920 3.441 1.00 0.00 N ATOM 121 CA CYS A 8 0.872 -3.386 2.814 1.00 0.00 C ATOM 122 C CYS A 8 0.084 -4.454 2.059 1.00 0.00 C ATOM 123 O CYS A 8 -1.145 -4.367 1.936 1.00 0.00 O ATOM 124 CB CYS A 8 1.320 -2.269 1.926 1.00 0.00 C ATOM 125 SG CYS A 8 2.291 -0.994 2.818 1.00 0.00 S ATOM 0 H CYS A 8 2.850 -3.943 2.845 1.00 0.00 H new ATOM 0 HA CYS A 8 0.179 -3.003 3.563 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.923 -2.676 1.115 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.447 -1.801 1.471 1.00 0.00 H new ATOM 130 N GLY A 9 0.774 -5.441 1.561 1.00 0.00 N ATOM 131 CA GLY A 9 0.114 -6.544 0.918 1.00 0.00 C ATOM 132 C GLY A 9 0.387 -6.592 -0.558 1.00 0.00 C ATOM 133 O GLY A 9 1.467 -6.229 -1.004 1.00 0.00 O ATOM 0 H GLY A 9 1.792 -5.505 1.587 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.442 -7.477 1.376 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.961 -6.468 1.084 1.00 0.00 H new ATOM 137 N ALA A 10 -0.585 -7.036 -1.310 1.00 0.00 N ATOM 138 CA ALA A 10 -0.458 -7.150 -2.736 1.00 0.00 C ATOM 139 C ALA A 10 -1.376 -6.154 -3.403 1.00 0.00 C ATOM 140 O ALA A 10 -2.591 -6.186 -3.172 1.00 0.00 O ATOM 141 CB ALA A 10 -0.792 -8.561 -3.176 1.00 0.00 C ATOM 0 H ALA A 10 -1.492 -7.330 -0.947 1.00 0.00 H new ATOM 0 HA ALA A 10 0.570 -6.935 -3.028 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.693 -8.638 -4.259 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.108 -9.263 -2.698 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.816 -8.799 -2.888 1.00 0.00 H new ATOM 147 N PHE A 11 -0.785 -5.281 -4.219 1.00 0.00 N ATOM 148 CA PHE A 11 -1.477 -4.196 -4.933 1.00 0.00 C ATOM 149 C PHE A 11 -2.145 -3.230 -3.954 1.00 0.00 C ATOM 150 O PHE A 11 -3.219 -3.494 -3.389 1.00 0.00 O ATOM 151 CB PHE A 11 -2.470 -4.708 -6.000 1.00 0.00 C ATOM 152 CG PHE A 11 -3.046 -3.605 -6.862 1.00 0.00 C ATOM 153 CD1 PHE A 11 -2.308 -3.068 -7.900 1.00 0.00 C ATOM 154 CD2 PHE A 11 -4.315 -3.105 -6.628 1.00 0.00 C ATOM 155 CE1 PHE A 11 -2.826 -2.056 -8.685 1.00 0.00 C ATOM 156 CE2 PHE A 11 -4.837 -2.096 -7.409 1.00 0.00 C ATOM 157 CZ PHE A 11 -4.090 -1.571 -8.438 1.00 0.00 C ATOM 0 H PHE A 11 0.217 -5.306 -4.410 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.711 -3.647 -5.480 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.964 -5.432 -6.639 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -3.285 -5.235 -5.504 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.315 -3.444 -8.100 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -4.906 -3.512 -5.821 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -2.239 -1.645 -9.493 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.830 -1.719 -7.213 1.00 0.00 H new ATOM 0 HZ PHE A 11 -4.495 -0.779 -9.051 1.00 0.00 H new ATOM 167 N LEU A 12 -1.503 -2.133 -3.744 1.00 0.00 N ATOM 168 CA LEU A 12 -1.952 -1.175 -2.787 1.00 0.00 C ATOM 169 C LEU A 12 -1.891 0.234 -3.315 1.00 0.00 C ATOM 170 O LEU A 12 -1.243 0.510 -4.329 1.00 0.00 O ATOM 171 CB LEU A 12 -1.215 -1.305 -1.406 1.00 0.00 C ATOM 172 CG LEU A 12 0.333 -1.548 -1.358 1.00 0.00 C ATOM 173 CD1 LEU A 12 0.694 -2.973 -1.717 1.00 0.00 C ATOM 174 CD2 LEU A 12 1.113 -0.574 -2.229 1.00 0.00 C ATOM 0 H LEU A 12 -0.647 -1.871 -4.233 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.002 -1.406 -2.606 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.416 -0.392 -0.845 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.688 -2.124 -0.863 1.00 0.00 H new ATOM 0 HG LEU A 12 0.624 -1.367 -0.323 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.776 -3.097 -1.671 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.220 -3.657 -1.013 1.00 0.00 H new ATOM 0 HD13 LEU A 12 0.346 -3.193 -2.726 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.178 -0.792 -2.154 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.793 -0.677 -3.266 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.927 0.446 -1.891 1.00 0.00 H new ATOM 186 N PHE A 13 -2.589 1.095 -2.652 1.00 0.00 N ATOM 187 CA PHE A 13 -2.585 2.495 -2.945 1.00 0.00 C ATOM 188 C PHE A 13 -1.897 3.126 -1.759 1.00 0.00 C ATOM 189 O PHE A 13 -2.088 2.656 -0.633 1.00 0.00 O ATOM 190 CB PHE A 13 -4.027 3.015 -3.052 1.00 0.00 C ATOM 191 CG PHE A 13 -4.934 2.172 -3.919 1.00 0.00 C ATOM 192 CD1 PHE A 13 -4.924 2.297 -5.297 1.00 0.00 C ATOM 193 CD2 PHE A 13 -5.804 1.252 -3.343 1.00 0.00 C ATOM 194 CE1 PHE A 13 -5.760 1.524 -6.081 1.00 0.00 C ATOM 195 CE2 PHE A 13 -6.639 0.480 -4.121 1.00 0.00 C ATOM 196 CZ PHE A 13 -6.618 0.615 -5.493 1.00 0.00 C ATOM 0 H PHE A 13 -3.194 0.841 -1.871 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.088 2.723 -3.888 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.454 3.074 -2.051 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.005 4.030 -3.449 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.256 3.006 -5.765 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.825 1.141 -2.269 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.742 1.631 -7.156 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.308 -0.229 -3.657 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.271 0.012 -6.106 1.00 0.00 H new ATOM 206 N CYS A 14 -1.098 4.115 -1.955 1.00 0.00 N ATOM 207 CA CYS A 14 -0.378 4.659 -0.836 1.00 0.00 C ATOM 208 C CYS A 14 -0.731 6.088 -0.529 1.00 0.00 C ATOM 209 O CYS A 14 -0.896 6.931 -1.419 1.00 0.00 O ATOM 210 CB CYS A 14 1.122 4.440 -0.970 1.00 0.00 C ATOM 211 SG CYS A 14 1.568 2.674 -1.034 1.00 0.00 S ATOM 0 H CYS A 14 -0.922 4.562 -2.855 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.707 4.095 0.037 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.479 4.934 -1.874 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.631 4.909 -0.128 1.00 0.00 H new ATOM 216 N ILE A 15 -0.849 6.341 0.736 1.00 0.00 N ATOM 217 CA ILE A 15 -1.205 7.602 1.262 1.00 0.00 C ATOM 218 C ILE A 15 -0.266 7.950 2.401 1.00 0.00 C ATOM 219 O ILE A 15 -0.302 7.337 3.485 1.00 0.00 O ATOM 220 CB ILE A 15 -2.702 7.654 1.713 1.00 0.00 C ATOM 221 CG1 ILE A 15 -2.998 8.936 2.514 1.00 0.00 C ATOM 222 CG2 ILE A 15 -3.134 6.383 2.461 1.00 0.00 C ATOM 223 CD1 ILE A 15 -4.425 9.062 2.983 1.00 0.00 C ATOM 0 H ILE A 15 -0.691 5.636 1.455 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.104 8.348 0.473 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.310 7.689 0.809 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.339 8.968 3.382 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.754 9.800 1.896 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.181 6.470 2.752 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.009 5.518 1.810 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.519 6.258 3.352 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.545 9.993 3.538 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.092 9.065 2.121 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.671 8.220 3.630 1.00 0.00 H new ATOM 235 N GLU A 16 0.624 8.873 2.108 1.00 0.00 N ATOM 236 CA GLU A 16 1.599 9.411 3.028 1.00 0.00 C ATOM 237 C GLU A 16 2.585 8.352 3.512 1.00 0.00 C ATOM 238 O GLU A 16 3.179 8.472 4.590 1.00 0.00 O ATOM 239 CB GLU A 16 0.885 10.062 4.174 1.00 0.00 C ATOM 240 CG GLU A 16 0.054 11.267 3.773 1.00 0.00 C ATOM 241 CD GLU A 16 0.888 12.332 3.124 1.00 0.00 C ATOM 242 OE1 GLU A 16 1.558 13.084 3.844 1.00 0.00 O ATOM 243 OE2 GLU A 16 0.884 12.443 1.873 1.00 0.00 O ATOM 0 H GLU A 16 0.689 9.287 1.178 1.00 0.00 H new ATOM 0 HA GLU A 16 2.195 10.157 2.503 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.236 9.327 4.650 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.618 10.370 4.919 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -0.732 10.953 3.086 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -0.438 11.678 4.655 1.00 0.00 H new ATOM 250 N GLY A 17 2.775 7.344 2.698 1.00 0.00 N ATOM 251 CA GLY A 17 3.696 6.281 3.012 1.00 0.00 C ATOM 252 C GLY A 17 2.980 5.079 3.551 1.00 0.00 C ATOM 253 O GLY A 17 3.509 3.965 3.548 1.00 0.00 O ATOM 0 H GLY A 17 2.298 7.237 1.803 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.253 6.004 2.117 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.423 6.632 3.744 1.00 0.00 H new ATOM 257 N ILE A 18 1.771 5.297 3.980 1.00 0.00 N ATOM 258 CA ILE A 18 0.959 4.273 4.541 1.00 0.00 C ATOM 259 C ILE A 18 0.128 3.711 3.414 1.00 0.00 C ATOM 260 O ILE A 18 -0.419 4.461 2.613 1.00 0.00 O ATOM 261 CB ILE A 18 0.052 4.862 5.654 1.00 0.00 C ATOM 262 CG1 ILE A 18 0.921 5.555 6.725 1.00 0.00 C ATOM 263 CG2 ILE A 18 -0.812 3.776 6.281 1.00 0.00 C ATOM 264 CD1 ILE A 18 0.139 6.229 7.838 1.00 0.00 C ATOM 0 H ILE A 18 1.319 6.211 3.946 1.00 0.00 H new ATOM 0 HA ILE A 18 1.566 3.491 4.997 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.614 5.601 5.208 1.00 0.00 H new ATOM 0 HG12 ILE A 18 1.589 4.815 7.166 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.549 6.301 6.237 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -1.439 4.213 7.058 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -1.444 3.326 5.515 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.172 3.010 6.719 1.00 0.00 H new ATOM 0 HD11 ILE A 18 0.832 6.688 8.543 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -0.509 6.996 7.414 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.468 5.487 8.357 1.00 0.00 H new ATOM 276 N CYS A 19 0.075 2.435 3.298 1.00 0.00 N ATOM 277 CA CYS A 19 -0.627 1.849 2.196 1.00 0.00 C ATOM 278 C CYS A 19 -2.007 1.409 2.607 1.00 0.00 C ATOM 279 O CYS A 19 -2.240 1.046 3.768 1.00 0.00 O ATOM 280 CB CYS A 19 0.088 0.625 1.735 1.00 0.00 C ATOM 281 SG CYS A 19 1.888 0.701 1.804 1.00 0.00 S ATOM 0 H CYS A 19 0.504 1.772 3.944 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.684 2.603 1.411 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.246 -0.218 2.340 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.210 0.418 0.707 1.00 0.00 H new ATOM 286 N VAL A 20 -2.899 1.444 1.666 1.00 0.00 N ATOM 287 CA VAL A 20 -4.198 0.870 1.799 1.00 0.00 C ATOM 288 C VAL A 20 -4.328 -0.193 0.700 1.00 0.00 C ATOM 289 O VAL A 20 -4.125 0.104 -0.488 1.00 0.00 O ATOM 290 CB VAL A 20 -5.353 1.928 1.727 1.00 0.00 C ATOM 291 CG1 VAL A 20 -5.305 2.852 2.931 1.00 0.00 C ATOM 292 CG2 VAL A 20 -5.295 2.754 0.451 1.00 0.00 C ATOM 0 H VAL A 20 -2.737 1.885 0.761 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.301 0.425 2.789 1.00 0.00 H new ATOM 0 HB VAL A 20 -6.291 1.373 1.727 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.114 3.579 2.864 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.418 2.267 3.844 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.348 3.374 2.951 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.114 3.473 0.445 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.345 3.286 0.405 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.384 2.096 -0.413 1.00 0.00 H new ATOM 302 N PRO A 21 -4.554 -1.455 1.075 1.00 0.00 N ATOM 303 CA PRO A 21 -4.622 -2.561 0.115 1.00 0.00 C ATOM 304 C PRO A 21 -5.836 -2.484 -0.810 1.00 0.00 C ATOM 305 O PRO A 21 -6.782 -1.706 -0.563 1.00 0.00 O ATOM 306 CB PRO A 21 -4.690 -3.809 1.001 1.00 0.00 C ATOM 307 CG PRO A 21 -5.244 -3.326 2.295 1.00 0.00 C ATOM 308 CD PRO A 21 -4.751 -1.918 2.462 1.00 0.00 C ATOM 0 HA PRO A 21 -3.768 -2.550 -0.562 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.328 -4.574 0.558 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -3.704 -4.254 1.134 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.333 -3.359 2.288 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -4.911 -3.956 3.120 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -5.475 -1.300 2.993 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -3.823 -1.883 3.033 1.00 0.00 H new