USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 235 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 4 LYS NZ :NH3+ -161:sc= -0.0444 (180deg=-0.522) USER MOD Single : A 10 SER OG : rot 180:sc= 0.0426 USER MOD Single : A 13 LYS NZ :NH3+ -165:sc= -0.0165 (180deg=-0.295) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl -110:sc= -0.0107 (180deg=-0.214) USER MOD Single : A 30 HIS : no HD1:sc= -0.842 X(o=-0.84,f=-0.52) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N CYS A 2 -8.952 2.987 4.642 1.00 0.00 N ATOM 13 CA CYS A 2 -7.920 2.462 3.755 1.00 0.00 C ATOM 14 C CYS A 2 -6.687 2.039 4.537 1.00 0.00 C ATOM 15 O CYS A 2 -6.550 2.351 5.720 1.00 0.00 O ATOM 16 CB CYS A 2 -7.523 3.514 2.721 1.00 0.00 C ATOM 17 SG CYS A 2 -7.036 5.038 3.572 1.00 0.00 S ATOM 0 HA CYS A 2 -8.332 1.589 3.250 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.699 3.146 2.109 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.357 3.711 2.047 1.00 0.00 H new ATOM 22 N ALA A 3 -5.787 1.326 3.866 1.00 0.00 N ATOM 23 CA ALA A 3 -4.565 0.863 4.503 1.00 0.00 C ATOM 24 C ALA A 3 -3.434 1.866 4.283 1.00 0.00 C ATOM 25 O ALA A 3 -3.166 2.273 3.152 1.00 0.00 O ATOM 26 CB ALA A 3 -4.178 -0.499 3.934 1.00 0.00 C ATOM 0 H ALA A 3 -5.883 1.059 2.886 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.737 0.770 5.575 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -3.262 -0.846 4.412 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -4.979 -1.213 4.124 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -4.016 -0.412 2.860 1.00 0.00 H new ATOM 32 N LYS A 4 -2.777 2.263 5.371 1.00 0.00 N ATOM 33 CA LYS A 4 -1.682 3.226 5.284 1.00 0.00 C ATOM 34 C LYS A 4 -0.371 2.509 4.985 1.00 0.00 C ATOM 35 O LYS A 4 -0.369 1.369 4.524 1.00 0.00 O ATOM 36 CB LYS A 4 -1.552 4.007 6.593 1.00 0.00 C ATOM 37 CG LYS A 4 -2.856 4.755 6.873 1.00 0.00 C ATOM 38 CD LYS A 4 -2.719 5.544 8.176 1.00 0.00 C ATOM 39 CE LYS A 4 -4.043 6.238 8.494 1.00 0.00 C ATOM 40 NZ LYS A 4 -4.361 7.215 7.414 1.00 0.00 N ATOM 0 H LYS A 4 -2.982 1.936 6.315 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.902 3.923 4.475 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.327 3.326 7.414 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.723 4.712 6.527 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.085 5.430 6.049 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.684 4.050 6.947 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.442 4.875 8.991 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.922 6.282 8.084 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.841 5.501 8.580 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.977 6.749 9.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -5.059 7.903 7.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.494 7.715 7.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.752 6.710 6.593 1.00 0.00 H new ATOM 54 N GLU A 5 0.745 3.187 5.239 1.00 0.00 N ATOM 55 CA GLU A 5 2.058 2.604 4.982 1.00 0.00 C ATOM 56 C GLU A 5 2.229 1.301 5.755 1.00 0.00 C ATOM 57 O GLU A 5 2.020 1.250 6.967 1.00 0.00 O ATOM 58 CB GLU A 5 3.160 3.580 5.402 1.00 0.00 C ATOM 59 CG GLU A 5 4.536 3.025 5.011 1.00 0.00 C ATOM 60 CD GLU A 5 5.635 3.914 5.574 1.00 0.00 C ATOM 61 OE1 GLU A 5 5.407 4.521 6.608 1.00 0.00 O ATOM 62 OE2 GLU A 5 6.687 3.985 4.960 1.00 0.00 O ATOM 0 H GLU A 5 0.767 4.133 5.620 1.00 0.00 H new ATOM 0 HA GLU A 5 2.133 2.400 3.914 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.001 4.547 4.925 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.119 3.745 6.479 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.649 2.009 5.390 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.621 2.971 3.926 1.00 0.00 H new ATOM 69 N GLY A 6 2.636 0.259 5.042 1.00 0.00 N ATOM 70 CA GLY A 6 2.865 -1.042 5.653 1.00 0.00 C ATOM 71 C GLY A 6 1.589 -1.632 6.238 1.00 0.00 C ATOM 72 O GLY A 6 1.634 -2.355 7.234 1.00 0.00 O ATOM 0 H GLY A 6 2.814 0.290 4.038 1.00 0.00 H new ATOM 0 HA2 GLY A 6 3.272 -1.726 4.908 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.613 -0.946 6.440 1.00 0.00 H new ATOM 76 N GLU A 7 0.452 -1.322 5.616 1.00 0.00 N ATOM 77 CA GLU A 7 -0.834 -1.835 6.090 1.00 0.00 C ATOM 78 C GLU A 7 -1.436 -2.826 5.103 1.00 0.00 C ATOM 79 O GLU A 7 -2.655 -2.966 5.029 1.00 0.00 O ATOM 80 CB GLU A 7 -1.814 -0.683 6.324 1.00 0.00 C ATOM 81 CG GLU A 7 -1.263 0.250 7.402 1.00 0.00 C ATOM 82 CD GLU A 7 -1.212 -0.469 8.743 1.00 0.00 C ATOM 83 OE1 GLU A 7 -1.923 -1.450 8.895 1.00 0.00 O ATOM 84 OE2 GLU A 7 -0.461 -0.034 9.602 1.00 0.00 O ATOM 0 H GLU A 7 0.394 -0.725 4.791 1.00 0.00 H new ATOM 0 HA GLU A 7 -0.654 -2.355 7.031 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.970 -0.131 5.397 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.784 -1.074 6.629 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.265 0.589 7.125 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.891 1.138 7.481 1.00 0.00 H new ATOM 91 N VAL A 8 -0.578 -3.507 4.351 1.00 0.00 N ATOM 92 CA VAL A 8 -1.034 -4.487 3.369 1.00 0.00 C ATOM 93 C VAL A 8 -1.948 -3.837 2.335 1.00 0.00 C ATOM 94 O VAL A 8 -2.795 -3.012 2.679 1.00 0.00 O ATOM 95 CB VAL A 8 -1.771 -5.634 4.064 1.00 0.00 C ATOM 96 CG1 VAL A 8 -2.468 -6.499 3.014 1.00 0.00 C ATOM 97 CG2 VAL A 8 -0.759 -6.485 4.836 1.00 0.00 C ATOM 0 H VAL A 8 0.435 -3.400 4.402 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.157 -4.884 2.857 1.00 0.00 H new ATOM 0 HB VAL A 8 -2.514 -5.231 4.753 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.994 -7.317 3.507 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.182 -5.892 2.458 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.726 -6.906 2.327 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.277 -7.304 5.334 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.021 -6.890 4.144 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.257 -5.867 5.581 1.00 0.00 H new ATOM 107 N CYS A 9 -1.772 -4.201 1.065 1.00 0.00 N ATOM 108 CA CYS A 9 -2.597 -3.627 0.009 1.00 0.00 C ATOM 109 C CYS A 9 -2.906 -4.670 -1.057 1.00 0.00 C ATOM 110 O CYS A 9 -2.863 -5.875 -0.793 1.00 0.00 O ATOM 111 CB CYS A 9 -1.888 -2.429 -0.625 1.00 0.00 C ATOM 112 SG CYS A 9 -0.408 -2.988 -1.499 1.00 0.00 S ATOM 0 H CYS A 9 -1.078 -4.878 0.749 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.535 -3.292 0.452 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.560 -1.921 -1.317 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.616 -1.706 0.144 1.00 0.00 H new ATOM 117 N SER A 10 -3.227 -4.201 -2.255 1.00 0.00 N ATOM 118 CA SER A 10 -3.546 -5.102 -3.352 1.00 0.00 C ATOM 119 C SER A 10 -4.776 -5.937 -3.020 1.00 0.00 C ATOM 120 O SER A 10 -5.803 -5.404 -2.604 1.00 0.00 O ATOM 121 CB SER A 10 -2.357 -6.022 -3.624 1.00 0.00 C ATOM 122 OG SER A 10 -2.505 -6.616 -4.906 1.00 0.00 O ATOM 0 H SER A 10 -3.273 -3.210 -2.490 1.00 0.00 H new ATOM 0 HA SER A 10 -3.759 -4.508 -4.241 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.427 -5.456 -3.578 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.298 -6.795 -2.857 1.00 0.00 H new ATOM 0 HG SER A 10 -1.742 -7.205 -5.083 1.00 0.00 H new ATOM 128 N TRP A 11 -4.664 -7.247 -3.211 1.00 0.00 N ATOM 129 CA TRP A 11 -5.783 -8.140 -2.938 1.00 0.00 C ATOM 130 C TRP A 11 -6.236 -7.993 -1.493 1.00 0.00 C ATOM 131 O TRP A 11 -7.421 -8.124 -1.186 1.00 0.00 O ATOM 132 CB TRP A 11 -5.371 -9.592 -3.194 1.00 0.00 C ATOM 133 CG TRP A 11 -4.419 -10.037 -2.129 1.00 0.00 C ATOM 134 CD1 TRP A 11 -3.073 -9.907 -2.175 1.00 0.00 C ATOM 135 CD2 TRP A 11 -4.723 -10.685 -0.861 1.00 0.00 C ATOM 136 NE1 TRP A 11 -2.533 -10.432 -1.014 1.00 0.00 N ATOM 137 CE2 TRP A 11 -3.513 -10.927 -0.174 1.00 0.00 C ATOM 138 CE3 TRP A 11 -5.925 -11.086 -0.255 1.00 0.00 C ATOM 139 CZ2 TRP A 11 -3.494 -11.540 1.080 1.00 0.00 C ATOM 140 CZ3 TRP A 11 -5.912 -11.703 1.008 1.00 0.00 C ATOM 141 CH2 TRP A 11 -4.698 -11.931 1.672 1.00 0.00 C ATOM 0 H TRP A 11 -3.820 -7.709 -3.550 1.00 0.00 H new ATOM 0 HA TRP A 11 -6.606 -7.874 -3.601 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -6.251 -10.235 -3.201 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.903 -9.681 -4.175 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.512 -9.466 -2.985 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.535 -10.451 -0.804 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -6.864 -10.919 -0.762 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -2.557 -11.711 1.588 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -6.841 -12.003 1.469 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -4.694 -12.409 2.641 1.00 0.00 H new ATOM 152 N GLY A 12 -5.285 -7.717 -0.606 1.00 0.00 N ATOM 153 CA GLY A 12 -5.604 -7.551 0.806 1.00 0.00 C ATOM 154 C GLY A 12 -6.525 -6.353 1.021 1.00 0.00 C ATOM 155 O GLY A 12 -7.452 -6.408 1.830 1.00 0.00 O ATOM 0 H GLY A 12 -4.298 -7.605 -0.837 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.083 -8.455 1.183 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.685 -7.415 1.377 1.00 0.00 H new ATOM 159 N LYS A 13 -6.255 -5.267 0.298 1.00 0.00 N ATOM 160 CA LYS A 13 -7.057 -4.049 0.418 1.00 0.00 C ATOM 161 C LYS A 13 -6.484 -2.942 -0.468 1.00 0.00 C ATOM 162 O LYS A 13 -5.496 -3.148 -1.175 1.00 0.00 O ATOM 163 CB LYS A 13 -7.079 -3.571 1.877 1.00 0.00 C ATOM 164 CG LYS A 13 -8.515 -3.611 2.407 1.00 0.00 C ATOM 165 CD LYS A 13 -8.539 -3.123 3.857 1.00 0.00 C ATOM 166 CE LYS A 13 -9.924 -3.376 4.457 1.00 0.00 C ATOM 167 NZ LYS A 13 -10.940 -2.586 3.704 1.00 0.00 N ATOM 0 H LYS A 13 -5.491 -5.205 -0.374 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.073 -4.276 0.095 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.437 -4.205 2.488 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.683 -2.558 1.945 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.159 -2.984 1.791 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.908 -4.626 2.347 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.778 -3.642 4.439 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.302 -2.060 3.898 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.165 -4.438 4.410 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.934 -3.093 5.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.825 -2.549 4.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.586 -1.620 3.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.119 -3.037 2.784 1.00 0.00 H new ATOM 181 N LYS A 14 -7.110 -1.768 -0.422 1.00 0.00 N ATOM 182 CA LYS A 14 -6.659 -0.633 -1.217 1.00 0.00 C ATOM 183 C LYS A 14 -5.895 0.346 -0.338 1.00 0.00 C ATOM 184 O LYS A 14 -6.386 0.783 0.704 1.00 0.00 O ATOM 185 CB LYS A 14 -7.868 0.068 -1.845 1.00 0.00 C ATOM 186 CG LYS A 14 -8.583 -0.896 -2.796 1.00 0.00 C ATOM 187 CD LYS A 14 -9.799 -0.201 -3.414 1.00 0.00 C ATOM 188 CE LYS A 14 -10.518 -1.166 -4.361 1.00 0.00 C ATOM 189 NZ LYS A 14 -11.711 -0.490 -4.949 1.00 0.00 N ATOM 0 H LYS A 14 -7.929 -1.580 0.157 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.998 -0.990 -2.007 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.553 0.401 -1.066 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.545 0.957 -2.387 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.900 -1.222 -3.581 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.898 -1.789 -2.256 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.480 0.128 -2.629 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.484 0.690 -3.957 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.841 -1.487 -5.153 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.824 -2.062 -3.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.199 -1.145 -5.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.359 -0.205 -4.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.407 0.352 -5.478 1.00 0.00 H new ATOM 203 N CYS A 15 -4.689 0.684 -0.767 1.00 0.00 N ATOM 204 CA CYS A 15 -3.852 1.608 -0.021 1.00 0.00 C ATOM 205 C CYS A 15 -4.485 2.997 -0.016 1.00 0.00 C ATOM 206 O CYS A 15 -5.211 3.364 -0.941 1.00 0.00 O ATOM 207 CB CYS A 15 -2.467 1.664 -0.665 1.00 0.00 C ATOM 208 SG CYS A 15 -1.229 2.161 0.564 1.00 0.00 S ATOM 0 H CYS A 15 -4.269 0.332 -1.627 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.758 1.264 1.009 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.210 0.689 -1.078 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.471 2.371 -1.495 1.00 0.00 H new ATOM 213 N CYS A 16 -4.218 3.757 1.036 1.00 0.00 N ATOM 214 CA CYS A 16 -4.776 5.096 1.168 1.00 0.00 C ATOM 215 C CYS A 16 -4.342 5.971 -0.001 1.00 0.00 C ATOM 216 O CYS A 16 -5.140 6.741 -0.537 1.00 0.00 O ATOM 217 CB CYS A 16 -4.291 5.713 2.481 1.00 0.00 C ATOM 218 SG CYS A 16 -5.051 4.844 3.875 1.00 0.00 S ATOM 0 H CYS A 16 -3.619 3.470 1.810 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.864 5.031 1.168 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.205 5.647 2.546 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.549 6.772 2.515 1.00 0.00 H new ATOM 223 N ASP A 17 -3.084 5.842 -0.392 1.00 0.00 N ATOM 224 CA ASP A 17 -2.559 6.621 -1.508 1.00 0.00 C ATOM 225 C ASP A 17 -1.803 5.719 -2.479 1.00 0.00 C ATOM 226 O ASP A 17 -0.599 5.538 -2.365 1.00 0.00 O ATOM 227 CB ASP A 17 -1.627 7.717 -0.987 1.00 0.00 C ATOM 228 CG ASP A 17 -2.420 8.995 -0.738 1.00 0.00 C ATOM 229 OD1 ASP A 17 -2.904 9.160 0.370 1.00 0.00 O ATOM 230 OD2 ASP A 17 -2.536 9.786 -1.658 1.00 0.00 O ATOM 0 H ASP A 17 -2.410 5.211 0.041 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.395 7.080 -2.035 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.147 7.391 -0.064 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -0.833 7.906 -1.710 1.00 0.00 H new ATOM 235 N LEU A 18 -2.516 5.157 -3.440 1.00 0.00 N ATOM 236 CA LEU A 18 -1.889 4.277 -4.418 1.00 0.00 C ATOM 237 C LEU A 18 -0.896 5.060 -5.277 1.00 0.00 C ATOM 238 O LEU A 18 -0.012 4.481 -5.907 1.00 0.00 O ATOM 239 CB LEU A 18 -2.965 3.637 -5.299 1.00 0.00 C ATOM 240 CG LEU A 18 -3.753 2.602 -4.481 1.00 0.00 C ATOM 241 CD1 LEU A 18 -5.061 2.281 -5.199 1.00 0.00 C ATOM 242 CD2 LEU A 18 -2.949 1.300 -4.337 1.00 0.00 C ATOM 0 H LEU A 18 -3.519 5.291 -3.566 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.345 3.492 -3.893 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.639 4.403 -5.681 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.504 3.158 -6.163 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.947 3.019 -3.493 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.623 1.547 -4.621 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.652 3.191 -5.302 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -4.844 1.876 -6.187 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.524 0.580 -3.755 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.745 0.887 -5.325 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.007 1.508 -3.829 1.00 0.00 H new ATOM 254 N ASP A 19 -1.057 6.379 -5.307 1.00 0.00 N ATOM 255 CA ASP A 19 -0.172 7.230 -6.096 1.00 0.00 C ATOM 256 C ASP A 19 1.181 7.418 -5.410 1.00 0.00 C ATOM 257 O ASP A 19 2.229 7.275 -6.040 1.00 0.00 O ATOM 258 CB ASP A 19 -0.821 8.596 -6.299 1.00 0.00 C ATOM 259 CG ASP A 19 0.038 9.444 -7.225 1.00 0.00 C ATOM 260 OD1 ASP A 19 1.152 9.032 -7.509 1.00 0.00 O ATOM 261 OD2 ASP A 19 -0.426 10.494 -7.639 1.00 0.00 O ATOM 0 H ASP A 19 -1.786 6.879 -4.798 1.00 0.00 H new ATOM 0 HA ASP A 19 -0.008 6.742 -7.057 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -1.818 8.475 -6.722 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -0.941 9.098 -5.339 1.00 0.00 H new ATOM 266 N ASN A 20 1.156 7.740 -4.118 1.00 0.00 N ATOM 267 CA ASN A 20 2.394 7.949 -3.377 1.00 0.00 C ATOM 268 C ASN A 20 2.928 6.634 -2.835 1.00 0.00 C ATOM 269 O ASN A 20 4.037 6.577 -2.301 1.00 0.00 O ATOM 270 CB ASN A 20 2.160 8.919 -2.217 1.00 0.00 C ATOM 271 CG ASN A 20 1.724 10.270 -2.745 1.00 0.00 C ATOM 272 OD1 ASN A 20 2.319 10.801 -3.683 1.00 0.00 O ATOM 273 ND2 ASN A 20 0.702 10.856 -2.195 1.00 0.00 N ATOM 0 H ASN A 20 0.304 7.860 -3.571 1.00 0.00 H new ATOM 0 HA ASN A 20 3.129 8.372 -4.062 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.399 8.519 -1.547 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.074 9.026 -1.633 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.387 11.763 -2.540 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.215 10.409 -1.418 1.00 0.00 H new ATOM 280 N PHE A 21 2.136 5.575 -2.984 1.00 0.00 N ATOM 281 CA PHE A 21 2.552 4.260 -2.513 1.00 0.00 C ATOM 282 C PHE A 21 2.307 3.205 -3.584 1.00 0.00 C ATOM 283 O PHE A 21 1.494 3.403 -4.483 1.00 0.00 O ATOM 284 CB PHE A 21 1.798 3.884 -1.236 1.00 0.00 C ATOM 285 CG PHE A 21 2.124 4.875 -0.143 1.00 0.00 C ATOM 286 CD1 PHE A 21 1.584 6.162 -0.202 1.00 0.00 C ATOM 287 CD2 PHE A 21 2.929 4.503 0.948 1.00 0.00 C ATOM 288 CE1 PHE A 21 1.845 7.083 0.812 1.00 0.00 C ATOM 289 CE2 PHE A 21 3.193 5.430 1.961 1.00 0.00 C ATOM 290 CZ PHE A 21 2.646 6.720 1.893 1.00 0.00 C ATOM 0 H PHE A 21 1.215 5.601 -3.421 1.00 0.00 H new ATOM 0 HA PHE A 21 3.619 4.301 -2.295 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.725 3.876 -1.425 1.00 0.00 H new ATOM 0 HB3 PHE A 21 2.074 2.877 -0.922 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.961 6.445 -1.037 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.341 3.506 1.003 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.427 8.077 0.760 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.819 5.153 2.797 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.846 7.433 2.679 1.00 0.00 H new ATOM 300 N TYR A 22 3.017 2.086 -3.477 1.00 0.00 N ATOM 301 CA TYR A 22 2.862 1.008 -4.449 1.00 0.00 C ATOM 302 C TYR A 22 2.723 -0.333 -3.741 1.00 0.00 C ATOM 303 O TYR A 22 3.098 -0.470 -2.571 1.00 0.00 O ATOM 304 CB TYR A 22 4.069 0.943 -5.377 1.00 0.00 C ATOM 305 CG TYR A 22 5.254 0.415 -4.642 1.00 0.00 C ATOM 306 CD1 TYR A 22 5.472 -0.964 -4.557 1.00 0.00 C ATOM 307 CD2 TYR A 22 6.178 1.302 -4.101 1.00 0.00 C ATOM 308 CE1 TYR A 22 6.604 -1.442 -3.933 1.00 0.00 C ATOM 309 CE2 TYR A 22 7.310 0.817 -3.464 1.00 0.00 C ATOM 310 CZ TYR A 22 7.527 -0.560 -3.379 1.00 0.00 C ATOM 311 OH TYR A 22 8.655 -1.046 -2.752 1.00 0.00 O ATOM 0 H TYR A 22 3.696 1.903 -2.738 1.00 0.00 H new ATOM 0 HA TYR A 22 1.963 1.214 -5.030 1.00 0.00 H new ATOM 0 HB2 TYR A 22 3.847 0.303 -6.231 1.00 0.00 H new ATOM 0 HB3 TYR A 22 4.288 1.935 -5.771 1.00 0.00 H new ATOM 0 HD1 TYR A 22 4.755 -1.652 -4.979 1.00 0.00 H new ATOM 0 HD2 TYR A 22 6.014 2.367 -4.177 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.776 -2.507 -3.874 1.00 0.00 H new ATOM 0 HE2 TYR A 22 8.024 1.504 -3.034 1.00 0.00 H new ATOM 0 HH TYR A 22 9.194 -0.297 -2.422 1.00 0.00 H new ATOM 321 N CYS A 23 2.191 -1.319 -4.472 1.00 0.00 N ATOM 322 CA CYS A 23 2.008 -2.652 -3.929 1.00 0.00 C ATOM 323 C CYS A 23 3.097 -3.609 -4.451 1.00 0.00 C ATOM 324 O CYS A 23 3.079 -3.987 -5.622 1.00 0.00 O ATOM 325 CB CYS A 23 0.631 -3.191 -4.323 1.00 0.00 C ATOM 326 SG CYS A 23 -0.646 -2.308 -3.392 1.00 0.00 S ATOM 0 H CYS A 23 1.883 -1.210 -5.438 1.00 0.00 H new ATOM 0 HA CYS A 23 2.083 -2.591 -2.843 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.471 -3.063 -5.394 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.574 -4.260 -4.117 1.00 0.00 H new ATOM 331 N PRO A 24 4.028 -4.018 -3.611 1.00 0.00 N ATOM 332 CA PRO A 24 5.122 -4.960 -4.004 1.00 0.00 C ATOM 333 C PRO A 24 4.578 -6.234 -4.638 1.00 0.00 C ATOM 334 O PRO A 24 3.499 -6.706 -4.279 1.00 0.00 O ATOM 335 CB PRO A 24 5.807 -5.293 -2.677 1.00 0.00 C ATOM 336 CG PRO A 24 5.518 -4.143 -1.788 1.00 0.00 C ATOM 337 CD PRO A 24 4.160 -3.612 -2.205 1.00 0.00 C ATOM 0 HA PRO A 24 5.788 -4.519 -4.746 1.00 0.00 H new ATOM 0 HB2 PRO A 24 5.420 -6.222 -2.257 1.00 0.00 H new ATOM 0 HB3 PRO A 24 6.880 -5.426 -2.811 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.510 -4.452 -0.743 1.00 0.00 H new ATOM 0 HG3 PRO A 24 6.283 -3.373 -1.887 1.00 0.00 H new ATOM 0 HD2 PRO A 24 3.363 -4.034 -1.593 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.106 -2.529 -2.097 1.00 0.00 H new ATOM 345 N MET A 25 5.330 -6.776 -5.584 1.00 0.00 N ATOM 346 CA MET A 25 4.911 -7.995 -6.271 1.00 0.00 C ATOM 347 C MET A 25 5.236 -9.220 -5.422 1.00 0.00 C ATOM 348 O MET A 25 6.214 -9.923 -5.674 1.00 0.00 O ATOM 349 CB MET A 25 5.618 -8.095 -7.630 1.00 0.00 C ATOM 350 CG MET A 25 4.976 -9.191 -8.495 1.00 0.00 C ATOM 351 SD MET A 25 5.788 -10.781 -8.185 1.00 0.00 S ATOM 352 CE MET A 25 7.268 -10.496 -9.190 1.00 0.00 C ATOM 0 H MET A 25 6.225 -6.398 -5.894 1.00 0.00 H new ATOM 0 HA MET A 25 3.833 -7.957 -6.430 1.00 0.00 H new ATOM 0 HB2 MET A 25 5.562 -7.137 -8.147 1.00 0.00 H new ATOM 0 HB3 MET A 25 6.675 -8.315 -7.481 1.00 0.00 H new ATOM 0 HG2 MET A 25 3.912 -9.267 -8.270 1.00 0.00 H new ATOM 0 HG3 MET A 25 5.061 -8.930 -9.550 1.00 0.00 H new ATOM 0 HE1 MET A 25 7.238 -11.136 -10.072 1.00 0.00 H new ATOM 0 HE2 MET A 25 7.302 -9.452 -9.500 1.00 0.00 H new ATOM 0 HE3 MET A 25 8.157 -10.729 -8.603 1.00 0.00 H new ATOM 362 N GLU A 26 4.408 -9.463 -4.410 1.00 0.00 N ATOM 363 CA GLU A 26 4.606 -10.599 -3.525 1.00 0.00 C ATOM 364 C GLU A 26 3.258 -11.160 -3.084 1.00 0.00 C ATOM 365 O GLU A 26 2.203 -10.637 -3.443 1.00 0.00 O ATOM 366 CB GLU A 26 5.423 -10.189 -2.295 1.00 0.00 C ATOM 367 CG GLU A 26 6.853 -9.839 -2.718 1.00 0.00 C ATOM 368 CD GLU A 26 7.674 -9.438 -1.496 1.00 0.00 C ATOM 369 OE1 GLU A 26 7.093 -9.317 -0.430 1.00 0.00 O ATOM 370 OE2 GLU A 26 8.873 -9.259 -1.644 1.00 0.00 O ATOM 0 H GLU A 26 3.596 -8.888 -4.185 1.00 0.00 H new ATOM 0 HA GLU A 26 5.155 -11.367 -4.070 1.00 0.00 H new ATOM 0 HB2 GLU A 26 4.958 -9.333 -1.807 1.00 0.00 H new ATOM 0 HB3 GLU A 26 5.437 -11.001 -1.568 1.00 0.00 H new ATOM 0 HG2 GLU A 26 7.315 -10.694 -3.212 1.00 0.00 H new ATOM 0 HG3 GLU A 26 6.838 -9.023 -3.440 1.00 0.00 H new ATOM 377 N PHE A 27 3.303 -12.229 -2.301 1.00 0.00 N ATOM 378 CA PHE A 27 2.086 -12.863 -1.808 1.00 0.00 C ATOM 379 C PHE A 27 1.258 -11.864 -1.003 1.00 0.00 C ATOM 380 O PHE A 27 0.046 -11.754 -1.193 1.00 0.00 O ATOM 381 CB PHE A 27 2.438 -14.072 -0.934 1.00 0.00 C ATOM 382 CG PHE A 27 1.168 -14.685 -0.393 1.00 0.00 C ATOM 383 CD1 PHE A 27 0.331 -15.421 -1.241 1.00 0.00 C ATOM 384 CD2 PHE A 27 0.827 -14.520 0.954 1.00 0.00 C ATOM 385 CE1 PHE A 27 -0.848 -15.987 -0.740 1.00 0.00 C ATOM 386 CE2 PHE A 27 -0.353 -15.088 1.455 1.00 0.00 C ATOM 387 CZ PHE A 27 -1.189 -15.820 0.606 1.00 0.00 C ATOM 0 H PHE A 27 4.167 -12.676 -1.993 1.00 0.00 H new ATOM 0 HA PHE A 27 1.499 -13.201 -2.662 1.00 0.00 H new ATOM 0 HB2 PHE A 27 2.991 -14.808 -1.518 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.086 -13.765 -0.113 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.594 -15.552 -2.280 1.00 0.00 H new ATOM 0 HD2 PHE A 27 1.474 -13.954 1.609 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -1.495 -16.553 -1.394 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -0.616 -14.960 2.495 1.00 0.00 H new ATOM 0 HZ PHE A 27 -2.099 -16.257 0.990 1.00 0.00 H new ATOM 397 N ILE A 28 1.923 -11.136 -0.110 1.00 0.00 N ATOM 398 CA ILE A 28 1.252 -10.143 0.721 1.00 0.00 C ATOM 399 C ILE A 28 1.910 -8.771 0.563 1.00 0.00 C ATOM 400 O ILE A 28 2.727 -8.364 1.386 1.00 0.00 O ATOM 401 CB ILE A 28 1.306 -10.569 2.190 1.00 0.00 C ATOM 402 CG1 ILE A 28 2.695 -11.126 2.514 1.00 0.00 C ATOM 403 CG2 ILE A 28 0.246 -11.642 2.446 1.00 0.00 C ATOM 404 CD1 ILE A 28 2.835 -11.290 4.028 1.00 0.00 C ATOM 0 H ILE A 28 2.926 -11.216 0.056 1.00 0.00 H new ATOM 0 HA ILE A 28 0.213 -10.073 0.399 1.00 0.00 H new ATOM 0 HB ILE A 28 1.110 -9.706 2.827 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.839 -12.086 2.018 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.466 -10.454 2.137 1.00 0.00 H new ATOM 0 HG21 ILE A 28 0.282 -11.947 3.492 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -0.741 -11.239 2.220 1.00 0.00 H new ATOM 0 HG23 ILE A 28 0.441 -12.505 1.809 1.00 0.00 H new ATOM 0 HD11 ILE A 28 3.823 -11.686 4.261 1.00 0.00 H new ATOM 0 HD12 ILE A 28 2.709 -10.322 4.512 1.00 0.00 H new ATOM 0 HD13 ILE A 28 2.073 -11.979 4.391 1.00 0.00 H new ATOM 416 N PRO A 29 1.574 -8.054 -0.481 1.00 0.00 N ATOM 417 CA PRO A 29 2.147 -6.702 -0.758 1.00 0.00 C ATOM 418 C PRO A 29 1.897 -5.728 0.377 1.00 0.00 C ATOM 419 O PRO A 29 0.872 -5.810 1.047 1.00 0.00 O ATOM 420 CB PRO A 29 1.387 -6.220 -1.991 1.00 0.00 C ATOM 421 CG PRO A 29 0.879 -7.456 -2.647 1.00 0.00 C ATOM 422 CD PRO A 29 0.608 -8.445 -1.520 1.00 0.00 C ATOM 0 HA PRO A 29 3.228 -6.757 -0.888 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.568 -5.557 -1.714 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.039 -5.659 -2.660 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -0.029 -7.252 -3.215 1.00 0.00 H new ATOM 0 HG3 PRO A 29 1.611 -7.855 -3.349 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.419 -8.373 -1.161 1.00 0.00 H new ATOM 0 HD3 PRO A 29 0.761 -9.474 -1.844 1.00 0.00 H new ATOM 430 N HIS A 30 2.826 -4.801 0.569 1.00 0.00 N ATOM 431 CA HIS A 30 2.680 -3.800 1.614 1.00 0.00 C ATOM 432 C HIS A 30 2.814 -2.396 1.037 1.00 0.00 C ATOM 433 O HIS A 30 3.514 -2.188 0.053 1.00 0.00 O ATOM 434 CB HIS A 30 3.728 -4.017 2.702 1.00 0.00 C ATOM 435 CG HIS A 30 3.474 -5.327 3.391 1.00 0.00 C ATOM 436 ND1 HIS A 30 4.178 -6.479 3.080 1.00 0.00 N ATOM 437 CD2 HIS A 30 2.589 -5.681 4.378 1.00 0.00 C ATOM 438 CE1 HIS A 30 3.712 -7.464 3.870 1.00 0.00 C ATOM 439 NE2 HIS A 30 2.742 -7.031 4.681 1.00 0.00 N ATOM 0 H HIS A 30 3.682 -4.722 0.019 1.00 0.00 H new ATOM 0 HA HIS A 30 1.686 -3.903 2.050 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.727 -4.012 2.265 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.691 -3.201 3.424 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.882 -5.014 4.848 1.00 0.00 H new ATOM 0 HE1 HIS A 30 4.077 -8.480 3.851 1.00 0.00 H new ATOM 0 HE2 HIS A 30 2.225 -7.573 5.373 1.00 0.00 H new ATOM 447 N CYS A 31 2.129 -1.438 1.651 1.00 0.00 N ATOM 448 CA CYS A 31 2.180 -0.057 1.185 1.00 0.00 C ATOM 449 C CYS A 31 3.563 0.533 1.442 1.00 0.00 C ATOM 450 O CYS A 31 3.960 0.728 2.589 1.00 0.00 O ATOM 451 CB CYS A 31 1.127 0.775 1.925 1.00 0.00 C ATOM 452 SG CYS A 31 -0.522 0.400 1.274 1.00 0.00 S ATOM 0 H CYS A 31 1.536 -1.590 2.467 1.00 0.00 H new ATOM 0 HA CYS A 31 1.976 -0.038 0.114 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.164 0.559 2.993 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.341 1.837 1.807 1.00 0.00 H new ATOM 457 N LYS A 32 4.289 0.810 0.361 1.00 0.00 N ATOM 458 CA LYS A 32 5.634 1.378 0.468 1.00 0.00 C ATOM 459 C LYS A 32 5.703 2.724 -0.227 1.00 0.00 C ATOM 460 O LYS A 32 4.851 3.038 -1.047 1.00 0.00 O ATOM 461 CB LYS A 32 6.655 0.452 -0.179 1.00 0.00 C ATOM 462 CG LYS A 32 6.627 -0.931 0.458 1.00 0.00 C ATOM 463 CD LYS A 32 6.883 -0.810 1.963 1.00 0.00 C ATOM 464 CE LYS A 32 7.423 -2.135 2.502 1.00 0.00 C ATOM 465 NZ LYS A 32 7.593 -2.033 3.978 1.00 0.00 N ATOM 0 H LYS A 32 3.972 0.652 -0.595 1.00 0.00 H new ATOM 0 HA LYS A 32 5.859 1.498 1.528 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.449 0.368 -1.246 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.652 0.881 -0.080 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.661 -1.405 0.280 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.384 -1.568 0.000 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.597 -0.009 2.157 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.960 -0.546 2.479 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.737 -2.946 2.259 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.377 -2.371 2.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.960 -2.933 4.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.263 -1.269 4.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.674 -1.826 4.420 1.00 0.00 H new ATOM 479 N LYS A 33 6.719 3.513 0.116 1.00 0.00 N ATOM 480 CA LYS A 33 6.893 4.839 -0.470 1.00 0.00 C ATOM 481 C LYS A 33 7.885 4.823 -1.633 1.00 0.00 C ATOM 482 O LYS A 33 8.933 5.465 -1.553 1.00 0.00 O ATOM 483 CB LYS A 33 7.408 5.789 0.615 1.00 0.00 C ATOM 484 CG LYS A 33 6.328 5.981 1.679 1.00 0.00 C ATOM 485 CD LYS A 33 6.885 6.824 2.830 1.00 0.00 C ATOM 486 CE LYS A 33 5.797 7.019 3.885 1.00 0.00 C ATOM 487 NZ LYS A 33 6.364 7.717 5.073 1.00 0.00 N ATOM 0 H LYS A 33 7.434 3.257 0.797 1.00 0.00 H new ATOM 0 HA LYS A 33 5.930 5.171 -0.858 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.312 5.384 1.069 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.675 6.750 0.175 1.00 0.00 H new ATOM 0 HG2 LYS A 33 5.457 6.472 1.244 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.995 5.013 2.052 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.751 6.331 3.271 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.224 7.791 2.457 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.974 7.600 3.469 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.387 6.053 4.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 5.619 7.847 5.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.135 7.146 5.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.734 8.646 4.786 1.00 0.00 H new