USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 173 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0878) USER MOD Single : A 5 TYR OH : rot 0:sc= -1.51! USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 6.605 6.404 -1.483 1.00 0.00 N ATOM 2 CA ALA A 1 5.471 6.723 -0.637 1.00 0.00 C ATOM 3 C ALA A 1 5.400 5.726 0.494 1.00 0.00 C ATOM 4 O ALA A 1 5.600 6.075 1.657 1.00 0.00 O ATOM 5 CB ALA A 1 4.187 6.724 -1.445 1.00 0.00 C ATOM 0 H1 ALA A 1 6.659 7.088 -2.264 1.00 0.00 H new ATOM 0 H2 ALA A 1 7.480 6.449 -0.923 1.00 0.00 H new ATOM 0 H3 ALA A 1 6.491 5.445 -1.870 1.00 0.00 H new ATOM 0 HA ALA A 1 5.598 7.722 -0.221 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.347 6.965 -0.793 1.00 0.00 H new ATOM 0 HB2 ALA A 1 4.257 7.469 -2.238 1.00 0.00 H new ATOM 0 HB3 ALA A 1 4.033 5.739 -1.885 1.00 0.00 H new ATOM 13 N CYS A 2 5.135 4.486 0.160 1.00 0.00 N ATOM 14 CA CYS A 2 5.110 3.431 1.137 1.00 0.00 C ATOM 15 C CYS A 2 6.538 3.051 1.467 1.00 0.00 C ATOM 16 O CYS A 2 7.422 3.127 0.597 1.00 0.00 O ATOM 17 CB CYS A 2 4.340 2.238 0.583 1.00 0.00 C ATOM 18 SG CYS A 2 2.597 2.610 0.210 1.00 0.00 S ATOM 0 H CYS A 2 4.932 4.183 -0.793 1.00 0.00 H new ATOM 0 HA CYS A 2 4.608 3.762 2.046 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.831 1.888 -0.325 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.383 1.421 1.304 1.00 0.00 H new ATOM 23 N LYS A 3 6.786 2.671 2.697 1.00 0.00 N ATOM 24 CA LYS A 3 8.132 2.360 3.100 1.00 0.00 C ATOM 25 C LYS A 3 8.565 1.018 2.555 1.00 0.00 C ATOM 26 O LYS A 3 9.580 0.923 1.868 1.00 0.00 O ATOM 27 CB LYS A 3 8.298 2.452 4.618 1.00 0.00 C ATOM 28 CG LYS A 3 8.080 3.869 5.156 1.00 0.00 C ATOM 29 CD LYS A 3 8.309 3.972 6.662 1.00 0.00 C ATOM 30 CE LYS A 3 9.748 3.662 7.061 1.00 0.00 C ATOM 31 NZ LYS A 3 10.711 4.628 6.492 1.00 0.00 N ATOM 0 H LYS A 3 6.081 2.571 3.427 1.00 0.00 H new ATOM 0 HA LYS A 3 8.795 3.110 2.669 1.00 0.00 H new ATOM 0 HB2 LYS A 3 7.592 1.774 5.097 1.00 0.00 H new ATOM 0 HB3 LYS A 3 9.298 2.115 4.890 1.00 0.00 H new ATOM 0 HG2 LYS A 3 8.754 4.555 4.643 1.00 0.00 H new ATOM 0 HG3 LYS A 3 7.064 4.188 4.925 1.00 0.00 H new ATOM 0 HD2 LYS A 3 8.052 4.977 6.997 1.00 0.00 H new ATOM 0 HD3 LYS A 3 7.638 3.284 7.175 1.00 0.00 H new ATOM 0 HE2 LYS A 3 9.830 3.669 8.148 1.00 0.00 H new ATOM 0 HE3 LYS A 3 10.006 2.657 6.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 11.653 4.459 6.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 10.752 4.510 5.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 10.406 5.596 6.718 1.00 0.00 H new ATOM 45 N GLU A 4 7.805 -0.011 2.839 1.00 0.00 N ATOM 46 CA GLU A 4 8.069 -1.314 2.319 1.00 0.00 C ATOM 47 C GLU A 4 6.791 -1.922 1.819 1.00 0.00 C ATOM 48 O GLU A 4 5.928 -2.321 2.599 1.00 0.00 O ATOM 49 CB GLU A 4 8.688 -2.183 3.364 1.00 0.00 C ATOM 50 CG GLU A 4 10.048 -1.706 3.817 1.00 0.00 C ATOM 51 CD GLU A 4 10.632 -2.548 4.880 1.00 0.00 C ATOM 52 OE1 GLU A 4 11.266 -3.577 4.561 1.00 0.00 O ATOM 53 OE2 GLU A 4 10.509 -2.188 6.050 1.00 0.00 O ATOM 0 H GLU A 4 6.983 0.041 3.441 1.00 0.00 H new ATOM 0 HA GLU A 4 8.773 -1.230 1.491 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.023 -2.231 4.226 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.779 -3.197 2.975 1.00 0.00 H new ATOM 0 HG2 GLU A 4 10.724 -1.689 2.962 1.00 0.00 H new ATOM 0 HG3 GLU A 4 9.965 -0.681 4.178 1.00 0.00 H new ATOM 60 N TYR A 5 6.691 -1.985 0.535 1.00 0.00 N ATOM 61 CA TYR A 5 5.507 -2.452 -0.174 1.00 0.00 C ATOM 62 C TYR A 5 5.212 -3.897 0.158 1.00 0.00 C ATOM 63 O TYR A 5 4.075 -4.258 0.467 1.00 0.00 O ATOM 64 CB TYR A 5 5.744 -2.285 -1.674 1.00 0.00 C ATOM 65 CG TYR A 5 4.582 -2.635 -2.573 1.00 0.00 C ATOM 66 CD1 TYR A 5 4.692 -3.667 -3.489 1.00 0.00 C ATOM 67 CD2 TYR A 5 3.388 -1.930 -2.517 1.00 0.00 C ATOM 68 CE1 TYR A 5 3.655 -3.986 -4.327 1.00 0.00 C ATOM 69 CE2 TYR A 5 2.340 -2.250 -3.352 1.00 0.00 C ATOM 70 CZ TYR A 5 2.481 -3.278 -4.260 1.00 0.00 C ATOM 71 OH TYR A 5 1.443 -3.600 -5.098 1.00 0.00 O ATOM 0 H TYR A 5 7.448 -1.707 -0.089 1.00 0.00 H new ATOM 0 HA TYR A 5 4.643 -1.864 0.134 1.00 0.00 H new ATOM 0 HB2 TYR A 5 6.025 -1.249 -1.864 1.00 0.00 H new ATOM 0 HB3 TYR A 5 6.596 -2.903 -1.958 1.00 0.00 H new ATOM 0 HD1 TYR A 5 5.611 -4.231 -3.544 1.00 0.00 H new ATOM 0 HD2 TYR A 5 3.279 -1.121 -1.810 1.00 0.00 H new ATOM 0 HE1 TYR A 5 3.761 -4.792 -5.038 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.413 -1.699 -3.296 1.00 0.00 H new ATOM 0 HH TYR A 5 1.706 -4.350 -5.672 1.00 0.00 H new ATOM 81 N TRP A 6 6.252 -4.690 0.135 1.00 0.00 N ATOM 82 CA TRP A 6 6.166 -6.136 0.397 1.00 0.00 C ATOM 83 C TRP A 6 5.555 -6.422 1.790 1.00 0.00 C ATOM 84 O TRP A 6 4.806 -7.378 1.973 1.00 0.00 O ATOM 85 CB TRP A 6 7.563 -6.805 0.283 1.00 0.00 C ATOM 86 CG TRP A 6 8.478 -6.547 1.457 1.00 0.00 C ATOM 87 CD1 TRP A 6 9.202 -5.422 1.720 1.00 0.00 C ATOM 88 CD2 TRP A 6 8.748 -7.452 2.532 1.00 0.00 C ATOM 89 NE1 TRP A 6 9.883 -5.569 2.908 1.00 0.00 N ATOM 90 CE2 TRP A 6 9.626 -6.807 3.415 1.00 0.00 C ATOM 91 CE3 TRP A 6 8.321 -8.743 2.832 1.00 0.00 C ATOM 92 CZ2 TRP A 6 10.086 -7.411 4.574 1.00 0.00 C ATOM 93 CZ3 TRP A 6 8.780 -9.341 3.983 1.00 0.00 C ATOM 94 CH2 TRP A 6 9.652 -8.674 4.842 1.00 0.00 C ATOM 0 H TRP A 6 7.198 -4.365 -0.066 1.00 0.00 H new ATOM 0 HA TRP A 6 5.509 -6.564 -0.360 1.00 0.00 H new ATOM 0 HB2 TRP A 6 7.429 -7.881 0.173 1.00 0.00 H new ATOM 0 HB3 TRP A 6 8.049 -6.450 -0.626 1.00 0.00 H new ATOM 0 HD1 TRP A 6 9.236 -4.545 1.090 1.00 0.00 H new ATOM 0 HE1 TRP A 6 10.483 -4.865 3.338 1.00 0.00 H new ATOM 0 HE3 TRP A 6 7.642 -9.265 2.174 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 10.764 -6.899 5.241 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 8.459 -10.344 4.225 1.00 0.00 H new ATOM 0 HH2 TRP A 6 9.991 -9.170 5.740 1.00 0.00 H new ATOM 105 N GLU A 7 5.850 -5.551 2.739 1.00 0.00 N ATOM 106 CA GLU A 7 5.432 -5.698 4.123 1.00 0.00 C ATOM 107 C GLU A 7 3.938 -5.476 4.268 1.00 0.00 C ATOM 108 O GLU A 7 3.274 -6.058 5.142 1.00 0.00 O ATOM 109 CB GLU A 7 6.200 -4.698 4.977 1.00 0.00 C ATOM 110 CG GLU A 7 5.803 -4.673 6.430 1.00 0.00 C ATOM 111 CD GLU A 7 6.510 -3.602 7.176 1.00 0.00 C ATOM 112 OE1 GLU A 7 7.493 -3.901 7.865 1.00 0.00 O ATOM 113 OE2 GLU A 7 6.106 -2.419 7.066 1.00 0.00 O ATOM 0 H GLU A 7 6.396 -4.707 2.567 1.00 0.00 H new ATOM 0 HA GLU A 7 5.648 -6.713 4.455 1.00 0.00 H new ATOM 0 HB2 GLU A 7 7.264 -4.925 4.909 1.00 0.00 H new ATOM 0 HB3 GLU A 7 6.060 -3.701 4.559 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.726 -4.522 6.510 1.00 0.00 H new ATOM 0 HG3 GLU A 7 6.024 -5.639 6.884 1.00 0.00 H new ATOM 120 N CYS A 8 3.418 -4.685 3.394 1.00 0.00 N ATOM 121 CA CYS A 8 2.038 -4.308 3.419 1.00 0.00 C ATOM 122 C CYS A 8 1.146 -5.445 2.939 1.00 0.00 C ATOM 123 O CYS A 8 -0.059 -5.458 3.207 1.00 0.00 O ATOM 124 CB CYS A 8 1.855 -3.075 2.563 1.00 0.00 C ATOM 125 SG CYS A 8 2.909 -1.676 3.073 1.00 0.00 S ATOM 0 H CYS A 8 3.946 -4.272 2.625 1.00 0.00 H new ATOM 0 HA CYS A 8 1.744 -4.086 4.445 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.075 -3.326 1.525 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.810 -2.766 2.602 1.00 0.00 H new ATOM 130 N GLY A 9 1.732 -6.395 2.247 1.00 0.00 N ATOM 131 CA GLY A 9 0.988 -7.515 1.764 1.00 0.00 C ATOM 132 C GLY A 9 1.088 -7.619 0.275 1.00 0.00 C ATOM 133 O GLY A 9 2.018 -7.072 -0.327 1.00 0.00 O ATOM 0 H GLY A 9 2.724 -6.406 2.010 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.362 -8.430 2.223 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.057 -7.416 2.056 1.00 0.00 H new ATOM 137 N ALA A 10 0.139 -8.272 -0.328 1.00 0.00 N ATOM 138 CA ALA A 10 0.145 -8.457 -1.753 1.00 0.00 C ATOM 139 C ALA A 10 -0.790 -7.468 -2.433 1.00 0.00 C ATOM 140 O ALA A 10 -2.012 -7.522 -2.229 1.00 0.00 O ATOM 141 CB ALA A 10 -0.237 -9.885 -2.105 1.00 0.00 C ATOM 0 H ALA A 10 -0.659 -8.691 0.150 1.00 0.00 H new ATOM 0 HA ALA A 10 1.155 -8.270 -2.117 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.228 -10.008 -3.188 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.478 -10.574 -1.655 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.236 -10.099 -1.724 1.00 0.00 H new ATOM 147 N PHE A 11 -0.194 -6.568 -3.211 1.00 0.00 N ATOM 148 CA PHE A 11 -0.892 -5.541 -4.010 1.00 0.00 C ATOM 149 C PHE A 11 -1.670 -4.513 -3.158 1.00 0.00 C ATOM 150 O PHE A 11 -2.803 -4.746 -2.738 1.00 0.00 O ATOM 151 CB PHE A 11 -1.782 -6.172 -5.102 1.00 0.00 C ATOM 152 CG PHE A 11 -2.421 -5.172 -6.024 1.00 0.00 C ATOM 153 CD1 PHE A 11 -1.677 -4.559 -7.016 1.00 0.00 C ATOM 154 CD2 PHE A 11 -3.760 -4.845 -5.901 1.00 0.00 C ATOM 155 CE1 PHE A 11 -2.251 -3.642 -7.864 1.00 0.00 C ATOM 156 CE2 PHE A 11 -4.340 -3.929 -6.747 1.00 0.00 C ATOM 157 CZ PHE A 11 -3.584 -3.326 -7.730 1.00 0.00 C ATOM 0 H PHE A 11 0.820 -6.525 -3.312 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.106 -4.973 -4.508 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.180 -6.862 -5.693 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.564 -6.761 -4.623 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.631 -4.804 -7.126 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -4.356 -5.314 -5.132 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.658 -3.171 -8.633 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.386 -3.682 -6.642 1.00 0.00 H new ATOM 0 HZ PHE A 11 -4.038 -2.606 -8.395 1.00 0.00 H new ATOM 167 N LEU A 12 -1.034 -3.395 -2.891 1.00 0.00 N ATOM 168 CA LEU A 12 -1.629 -2.299 -2.125 1.00 0.00 C ATOM 169 C LEU A 12 -1.374 -1.008 -2.857 1.00 0.00 C ATOM 170 O LEU A 12 -0.476 -0.944 -3.691 1.00 0.00 O ATOM 171 CB LEU A 12 -1.039 -2.176 -0.688 1.00 0.00 C ATOM 172 CG LEU A 12 -1.413 -3.236 0.374 1.00 0.00 C ATOM 173 CD1 LEU A 12 -2.911 -3.338 0.554 1.00 0.00 C ATOM 174 CD2 LEU A 12 -0.801 -4.588 0.077 1.00 0.00 C ATOM 0 H LEU A 12 -0.079 -3.209 -3.198 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.694 -2.508 -2.028 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.047 -2.171 -0.779 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.330 -1.202 -0.296 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.987 -2.896 1.318 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.136 -4.092 1.308 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.305 -2.374 0.876 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.373 -3.621 -0.392 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.093 -5.298 0.851 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.154 -4.942 -0.892 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.285 -4.499 0.057 1.00 0.00 H new ATOM 186 N PHE A 13 -2.135 0.001 -2.559 1.00 0.00 N ATOM 187 CA PHE A 13 -1.952 1.297 -3.165 1.00 0.00 C ATOM 188 C PHE A 13 -1.348 2.210 -2.132 1.00 0.00 C ATOM 189 O PHE A 13 -1.581 2.026 -0.931 1.00 0.00 O ATOM 190 CB PHE A 13 -3.296 1.880 -3.635 1.00 0.00 C ATOM 191 CG PHE A 13 -4.001 1.069 -4.687 1.00 0.00 C ATOM 192 CD1 PHE A 13 -4.816 0.006 -4.336 1.00 0.00 C ATOM 193 CD2 PHE A 13 -3.855 1.377 -6.028 1.00 0.00 C ATOM 194 CE1 PHE A 13 -5.468 -0.732 -5.299 1.00 0.00 C ATOM 195 CE2 PHE A 13 -4.506 0.641 -6.995 1.00 0.00 C ATOM 196 CZ PHE A 13 -5.312 -0.413 -6.630 1.00 0.00 C ATOM 0 H PHE A 13 -2.903 -0.045 -1.889 1.00 0.00 H new ATOM 0 HA PHE A 13 -1.302 1.203 -4.035 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.954 1.981 -2.772 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.125 2.884 -4.024 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.942 -0.248 -3.294 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.224 2.203 -6.320 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.100 -1.559 -5.011 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.384 0.891 -8.038 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.822 -0.990 -7.387 1.00 0.00 H new ATOM 206 N CYS A 14 -0.575 3.160 -2.558 1.00 0.00 N ATOM 207 CA CYS A 14 -0.004 4.087 -1.626 1.00 0.00 C ATOM 208 C CYS A 14 -0.762 5.367 -1.641 1.00 0.00 C ATOM 209 O CYS A 14 -1.087 5.911 -2.700 1.00 0.00 O ATOM 210 CB CYS A 14 1.448 4.375 -1.904 1.00 0.00 C ATOM 211 SG CYS A 14 2.548 2.934 -1.784 1.00 0.00 S ATOM 0 H CYS A 14 -0.325 3.315 -3.535 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.069 3.617 -0.645 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.535 4.798 -2.905 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.793 5.137 -1.205 1.00 0.00 H new ATOM 216 N ILE A 15 -1.065 5.826 -0.487 1.00 0.00 N ATOM 217 CA ILE A 15 -1.741 7.041 -0.295 1.00 0.00 C ATOM 218 C ILE A 15 -1.428 7.545 1.095 1.00 0.00 C ATOM 219 O ILE A 15 -1.585 6.819 2.086 1.00 0.00 O ATOM 220 CB ILE A 15 -3.273 6.898 -0.562 1.00 0.00 C ATOM 221 CG1 ILE A 15 -4.014 8.221 -0.313 1.00 0.00 C ATOM 222 CG2 ILE A 15 -3.883 5.744 0.232 1.00 0.00 C ATOM 223 CD1 ILE A 15 -5.466 8.212 -0.747 1.00 0.00 C ATOM 0 H ILE A 15 -0.838 5.343 0.382 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.395 7.779 -1.019 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.396 6.654 -1.617 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.966 8.457 0.750 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.494 9.020 -0.841 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.950 5.679 0.018 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.398 4.810 -0.053 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.737 5.919 1.298 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.915 9.183 -0.536 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.525 8.010 -1.816 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -6.004 7.437 -0.201 1.00 0.00 H new ATOM 235 N GLU A 16 -0.845 8.731 1.130 1.00 0.00 N ATOM 236 CA GLU A 16 -0.452 9.440 2.324 1.00 0.00 C ATOM 237 C GLU A 16 0.703 8.731 3.033 1.00 0.00 C ATOM 238 O GLU A 16 0.979 8.969 4.209 1.00 0.00 O ATOM 239 CB GLU A 16 -1.651 9.637 3.219 1.00 0.00 C ATOM 240 CG GLU A 16 -2.762 10.476 2.592 1.00 0.00 C ATOM 241 CD GLU A 16 -2.325 11.880 2.266 1.00 0.00 C ATOM 242 OE1 GLU A 16 -2.564 12.786 3.081 1.00 0.00 O ATOM 243 OE2 GLU A 16 -1.729 12.110 1.193 1.00 0.00 O ATOM 0 H GLU A 16 -0.624 9.248 0.279 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.079 10.427 2.050 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.055 8.661 3.489 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.327 10.114 4.144 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.108 9.988 1.681 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.610 10.515 3.275 1.00 0.00 H new ATOM 250 N GLY A 17 1.394 7.895 2.275 1.00 0.00 N ATOM 251 CA GLY A 17 2.530 7.157 2.784 1.00 0.00 C ATOM 252 C GLY A 17 2.138 5.838 3.401 1.00 0.00 C ATOM 253 O GLY A 17 2.975 5.134 3.973 1.00 0.00 O ATOM 0 H GLY A 17 1.182 7.712 1.294 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.235 6.978 1.972 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.047 7.762 3.528 1.00 0.00 H new ATOM 257 N ILE A 18 0.884 5.495 3.280 1.00 0.00 N ATOM 258 CA ILE A 18 0.364 4.291 3.879 1.00 0.00 C ATOM 259 C ILE A 18 -0.105 3.348 2.778 1.00 0.00 C ATOM 260 O ILE A 18 -0.585 3.805 1.726 1.00 0.00 O ATOM 261 CB ILE A 18 -0.830 4.632 4.835 1.00 0.00 C ATOM 262 CG1 ILE A 18 -0.409 5.682 5.886 1.00 0.00 C ATOM 263 CG2 ILE A 18 -1.388 3.382 5.525 1.00 0.00 C ATOM 264 CD1 ILE A 18 0.715 5.246 6.815 1.00 0.00 C ATOM 0 H ILE A 18 0.193 6.040 2.764 1.00 0.00 H new ATOM 0 HA ILE A 18 1.149 3.811 4.463 1.00 0.00 H new ATOM 0 HB ILE A 18 -1.625 5.050 4.218 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -0.100 6.590 5.368 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -1.280 5.940 6.489 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -2.214 3.665 6.178 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -1.745 2.680 4.772 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.602 2.912 6.116 1.00 0.00 H new ATOM 0 HD11 ILE A 18 0.940 6.049 7.517 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.407 4.358 7.367 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.605 5.018 6.228 1.00 0.00 H new ATOM 276 N CYS A 19 0.078 2.062 2.992 1.00 0.00 N ATOM 277 CA CYS A 19 -0.386 1.058 2.067 1.00 0.00 C ATOM 278 C CYS A 19 -1.852 0.781 2.343 1.00 0.00 C ATOM 279 O CYS A 19 -2.202 0.199 3.382 1.00 0.00 O ATOM 280 CB CYS A 19 0.396 -0.237 2.242 1.00 0.00 C ATOM 281 SG CYS A 19 2.195 -0.115 2.009 1.00 0.00 S ATOM 0 H CYS A 19 0.553 1.687 3.813 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.244 1.423 1.050 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.204 -0.622 3.243 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.007 -0.972 1.538 1.00 0.00 H new ATOM 286 N VAL A 20 -2.698 1.192 1.452 1.00 0.00 N ATOM 287 CA VAL A 20 -4.123 1.021 1.610 1.00 0.00 C ATOM 288 C VAL A 20 -4.670 0.261 0.400 1.00 0.00 C ATOM 289 O VAL A 20 -4.246 0.507 -0.729 1.00 0.00 O ATOM 290 CB VAL A 20 -4.845 2.415 1.746 1.00 0.00 C ATOM 291 CG1 VAL A 20 -6.352 2.263 1.919 1.00 0.00 C ATOM 292 CG2 VAL A 20 -4.272 3.215 2.912 1.00 0.00 C ATOM 0 H VAL A 20 -2.427 1.659 0.587 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.315 0.454 2.521 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.663 2.955 0.817 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.809 3.248 2.009 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -6.768 1.748 1.053 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.558 1.684 2.819 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.787 4.173 2.984 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.410 2.658 3.838 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.208 3.387 2.747 1.00 0.00 H new ATOM 302 N PRO A 21 -5.530 -0.738 0.612 1.00 0.00 N ATOM 303 CA PRO A 21 -6.195 -1.419 -0.487 1.00 0.00 C ATOM 304 C PRO A 21 -7.350 -0.562 -1.018 1.00 0.00 C ATOM 305 O PRO A 21 -7.855 0.323 -0.312 1.00 0.00 O ATOM 306 CB PRO A 21 -6.732 -2.698 0.160 1.00 0.00 C ATOM 307 CG PRO A 21 -6.948 -2.338 1.590 1.00 0.00 C ATOM 308 CD PRO A 21 -5.906 -1.305 1.931 1.00 0.00 C ATOM 0 HA PRO A 21 -5.537 -1.614 -1.334 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.660 -3.020 -0.312 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.022 -3.519 0.061 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -7.952 -1.942 1.743 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.850 -3.215 2.230 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.304 -0.540 2.597 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -5.049 -1.752 2.434 1.00 0.00 H new ATOM 316 N MET A 22 -7.754 -0.797 -2.234 1.00 0.00 N ATOM 317 CA MET A 22 -8.829 -0.065 -2.803 1.00 0.00 C ATOM 318 C MET A 22 -10.126 -0.748 -2.455 1.00 0.00 C ATOM 319 O MET A 22 -10.164 -1.967 -2.274 1.00 0.00 O ATOM 320 CB MET A 22 -8.674 0.082 -4.308 1.00 0.00 C ATOM 321 CG MET A 22 -9.693 0.998 -4.968 1.00 0.00 C ATOM 322 SD MET A 22 -9.733 2.626 -4.197 1.00 0.00 S ATOM 323 CE MET A 22 -10.899 3.465 -5.262 1.00 0.00 C ATOM 0 H MET A 22 -7.344 -1.500 -2.849 1.00 0.00 H new ATOM 0 HA MET A 22 -8.827 0.943 -2.389 1.00 0.00 H new ATOM 0 HB2 MET A 22 -7.674 0.461 -4.521 1.00 0.00 H new ATOM 0 HB3 MET A 22 -8.745 -0.905 -4.764 1.00 0.00 H new ATOM 0 HG2 MET A 22 -9.454 1.103 -6.026 1.00 0.00 H new ATOM 0 HG3 MET A 22 -10.682 0.544 -4.908 1.00 0.00 H new ATOM 0 HE1 MET A 22 -11.034 4.490 -4.917 1.00 0.00 H new ATOM 0 HE2 MET A 22 -10.518 3.473 -6.283 1.00 0.00 H new ATOM 0 HE3 MET A 22 -11.856 2.944 -5.236 1.00 0.00 H new ATOM 333 N ILE A 23 -11.161 0.014 -2.358 1.00 0.00 N ATOM 334 CA ILE A 23 -12.448 -0.494 -1.956 1.00 0.00 C ATOM 335 C ILE A 23 -13.407 -0.576 -3.162 1.00 0.00 C ATOM 336 O ILE A 23 -14.105 0.384 -3.498 1.00 0.00 O ATOM 337 CB ILE A 23 -13.043 0.341 -0.755 1.00 0.00 C ATOM 338 CG1 ILE A 23 -14.418 -0.182 -0.301 1.00 0.00 C ATOM 339 CG2 ILE A 23 -13.082 1.841 -1.042 1.00 0.00 C ATOM 340 CD1 ILE A 23 -14.382 -1.574 0.292 1.00 0.00 C ATOM 0 H ILE A 23 -11.149 1.015 -2.554 1.00 0.00 H new ATOM 0 HA ILE A 23 -12.319 -1.512 -1.587 1.00 0.00 H new ATOM 0 HB ILE A 23 -12.353 0.197 0.077 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -14.831 0.506 0.437 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -15.096 -0.179 -1.154 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -13.500 2.365 -0.183 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -12.071 2.202 -1.230 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -13.703 2.028 -1.918 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -15.389 -1.870 0.587 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -14.000 -2.276 -0.450 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -13.731 -1.580 1.166 1.00 0.00 H new HETATM 352 N NH2 A 24 -13.401 -1.703 -3.827 1.00 0.00 N TER 355 NH2 A 24