USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 216 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 1 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -141:sc= -0.145 (180deg=-1.16) USER MOD Single : A 27 SER OG : rot 42:sc= 0.431 USER MOD Single : A 30 HIS :FLIP no HE2:sc= -0.331 F(o=-1.3,f=-0.33) USER MOD Single : A 32 GLN : amide:sc= -0.16 K(o=-0.16,f=-0.76) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 -1.221 9.896 -7.389 1.00 0.00 N ATOM 2 CA TRP A 1 -1.501 9.385 -6.015 1.00 0.00 C ATOM 3 C TRP A 1 -2.933 8.853 -5.930 1.00 0.00 C ATOM 4 O TRP A 1 -3.809 9.484 -5.373 1.00 0.00 O ATOM 5 CB TRP A 1 -1.320 10.593 -5.098 1.00 0.00 C ATOM 6 CG TRP A 1 0.019 10.520 -4.439 1.00 0.00 C ATOM 7 CD1 TRP A 1 1.068 11.325 -4.720 1.00 0.00 C ATOM 8 CD2 TRP A 1 0.471 9.606 -3.397 1.00 0.00 C ATOM 9 NE1 TRP A 1 2.136 10.963 -3.918 1.00 0.00 N ATOM 10 CE2 TRP A 1 1.817 9.909 -3.085 1.00 0.00 C ATOM 11 CE3 TRP A 1 -0.151 8.555 -2.701 1.00 0.00 C ATOM 12 CZ2 TRP A 1 2.522 9.195 -2.116 1.00 0.00 C ATOM 13 CZ3 TRP A 1 0.555 7.834 -1.724 1.00 0.00 C ATOM 14 CH2 TRP A 1 1.889 8.153 -1.433 1.00 0.00 C ATOM 0 H1 TRP A 1 -0.246 10.254 -7.434 1.00 0.00 H new ATOM 0 H2 TRP A 1 -1.339 9.125 -8.077 1.00 0.00 H new ATOM 0 H3 TRP A 1 -1.883 10.665 -7.615 1.00 0.00 H new ATOM 0 HA TRP A 1 -0.842 8.563 -5.738 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -1.405 11.515 -5.672 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -2.108 10.613 -4.345 1.00 0.00 H new ATOM 0 HD1 TRP A 1 1.072 12.120 -5.451 1.00 0.00 H new ATOM 0 HE1 TRP A 1 3.048 11.419 -3.940 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -1.178 8.300 -2.919 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 3.549 9.446 -1.895 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 0.068 7.029 -1.194 1.00 0.00 H new ATOM 0 HH2 TRP A 1 2.427 7.594 -0.682 1.00 0.00 H new ATOM 27 N LEU A 2 -3.177 7.695 -6.478 1.00 0.00 N ATOM 28 CA LEU A 2 -4.550 7.117 -6.431 1.00 0.00 C ATOM 29 C LEU A 2 -4.561 5.739 -7.095 1.00 0.00 C ATOM 30 O LEU A 2 -5.303 4.858 -6.708 1.00 0.00 O ATOM 31 CB LEU A 2 -5.423 8.097 -7.214 1.00 0.00 C ATOM 32 CG LEU A 2 -6.848 7.549 -7.304 1.00 0.00 C ATOM 33 CD1 LEU A 2 -7.405 7.344 -5.893 1.00 0.00 C ATOM 34 CD2 LEU A 2 -7.731 8.544 -8.060 1.00 0.00 C ATOM 0 H LEU A 2 -2.483 7.122 -6.958 1.00 0.00 H new ATOM 0 HA LEU A 2 -4.908 6.983 -5.410 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -5.426 9.070 -6.723 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.015 8.246 -8.214 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.838 6.596 -7.834 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -8.421 6.953 -5.956 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.777 6.636 -5.353 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -7.415 8.297 -5.364 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.747 8.153 -8.124 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.741 9.497 -7.530 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.335 8.692 -9.065 1.00 0.00 H new ATOM 46 N GLY A 3 -3.742 5.548 -8.090 1.00 0.00 N ATOM 47 CA GLY A 3 -3.700 4.228 -8.780 1.00 0.00 C ATOM 48 C GLY A 3 -3.410 3.129 -7.757 1.00 0.00 C ATOM 49 O GLY A 3 -4.025 2.081 -7.765 1.00 0.00 O ATOM 0 H GLY A 3 -3.099 6.249 -8.456 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -4.650 4.035 -9.278 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -2.931 4.233 -9.552 1.00 0.00 H new ATOM 53 N CYS A 4 -2.477 3.360 -6.873 1.00 0.00 N ATOM 54 CA CYS A 4 -2.151 2.328 -5.848 1.00 0.00 C ATOM 55 C CYS A 4 -1.425 2.969 -4.663 1.00 0.00 C ATOM 56 O CYS A 4 -1.333 4.177 -4.559 1.00 0.00 O ATOM 57 CB CYS A 4 -1.236 1.331 -6.564 1.00 0.00 C ATOM 58 SG CYS A 4 0.236 2.190 -7.174 1.00 0.00 S ATOM 0 H CYS A 4 -1.927 4.217 -6.817 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.044 1.847 -5.449 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.947 0.532 -5.881 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.768 0.865 -7.394 1.00 0.00 H new ATOM 63 N ALA A 5 -0.910 2.173 -3.766 1.00 0.00 N ATOM 64 CA ALA A 5 -0.192 2.738 -2.588 1.00 0.00 C ATOM 65 C ALA A 5 1.322 2.624 -2.787 1.00 0.00 C ATOM 66 O ALA A 5 1.836 1.576 -3.124 1.00 0.00 O ATOM 67 CB ALA A 5 -0.646 1.890 -1.401 1.00 0.00 C ATOM 0 H ALA A 5 -0.956 1.155 -3.798 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.412 3.795 -2.438 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.159 2.245 -0.493 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.727 1.971 -1.289 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.376 0.848 -1.574 1.00 0.00 H new ATOM 73 N ARG A 6 2.038 3.696 -2.584 1.00 0.00 N ATOM 74 CA ARG A 6 3.518 3.650 -2.763 1.00 0.00 C ATOM 75 C ARG A 6 4.191 3.138 -1.485 1.00 0.00 C ATOM 76 O ARG A 6 3.578 2.468 -0.678 1.00 0.00 O ATOM 77 CB ARG A 6 3.922 5.099 -3.045 1.00 0.00 C ATOM 78 CG ARG A 6 3.423 5.505 -4.435 1.00 0.00 C ATOM 79 CD ARG A 6 2.384 6.620 -4.301 1.00 0.00 C ATOM 80 NE ARG A 6 1.250 6.193 -5.167 1.00 0.00 N ATOM 81 CZ ARG A 6 1.268 6.457 -6.445 1.00 0.00 C ATOM 82 NH1 ARG A 6 2.405 6.535 -7.081 1.00 0.00 N ATOM 83 NH2 ARG A 6 0.147 6.643 -7.087 1.00 0.00 N ATOM 0 H ARG A 6 1.663 4.602 -2.302 1.00 0.00 H new ATOM 0 HA ARG A 6 3.820 2.978 -3.567 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.500 5.760 -2.288 1.00 0.00 H new ATOM 0 HB3 ARG A 6 5.006 5.203 -2.991 1.00 0.00 H new ATOM 0 HG2 ARG A 6 4.258 5.844 -5.048 1.00 0.00 H new ATOM 0 HG3 ARG A 6 2.985 4.645 -4.941 1.00 0.00 H new ATOM 0 HD2 ARG A 6 2.066 6.742 -3.265 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.789 7.579 -4.625 1.00 0.00 H new ATOM 0 HE ARG A 6 0.459 5.694 -4.761 1.00 0.00 H new ATOM 0 HH11 ARG A 6 3.281 6.390 -6.579 1.00 0.00 H new ATOM 0 HH12 ARG A 6 2.418 6.741 -8.080 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.742 6.582 -6.590 1.00 0.00 H new ATOM 0 HH22 ARG A 6 0.160 6.849 -8.086 1.00 0.00 H new ATOM 97 N VAL A 7 5.445 3.446 -1.296 1.00 0.00 N ATOM 98 CA VAL A 7 6.154 2.975 -0.071 1.00 0.00 C ATOM 99 C VAL A 7 5.911 3.948 1.087 1.00 0.00 C ATOM 100 O VAL A 7 6.837 4.468 1.675 1.00 0.00 O ATOM 101 CB VAL A 7 7.633 2.956 -0.454 1.00 0.00 C ATOM 102 CG1 VAL A 7 8.474 2.590 0.772 1.00 0.00 C ATOM 103 CG2 VAL A 7 7.860 1.917 -1.553 1.00 0.00 C ATOM 0 H VAL A 7 6.010 4.004 -1.937 1.00 0.00 H new ATOM 0 HA VAL A 7 5.806 1.996 0.259 1.00 0.00 H new ATOM 0 HB VAL A 7 7.927 3.941 -0.816 1.00 0.00 H new ATOM 0 HG11 VAL A 7 9.529 2.576 0.499 1.00 0.00 H new ATOM 0 HG12 VAL A 7 8.312 3.328 1.558 1.00 0.00 H new ATOM 0 HG13 VAL A 7 8.180 1.605 1.134 1.00 0.00 H new ATOM 0 HG21 VAL A 7 8.915 1.902 -1.827 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.566 0.932 -1.189 1.00 0.00 H new ATOM 0 HG23 VAL A 7 7.261 2.175 -2.427 1.00 0.00 H new ATOM 113 N LYS A 8 4.670 4.183 1.420 1.00 0.00 N ATOM 114 CA LYS A 8 4.340 5.104 2.536 1.00 0.00 C ATOM 115 C LYS A 8 2.841 5.413 2.527 1.00 0.00 C ATOM 116 O LYS A 8 2.426 6.541 2.703 1.00 0.00 O ATOM 117 CB LYS A 8 5.150 6.383 2.296 1.00 0.00 C ATOM 118 CG LYS A 8 5.032 6.814 0.830 1.00 0.00 C ATOM 119 CD LYS A 8 6.402 7.258 0.315 1.00 0.00 C ATOM 120 CE LYS A 8 6.302 8.684 -0.232 1.00 0.00 C ATOM 121 NZ LYS A 8 6.177 8.520 -1.707 1.00 0.00 N ATOM 0 H LYS A 8 3.862 3.768 0.956 1.00 0.00 H new ATOM 0 HA LYS A 8 4.582 4.664 3.504 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.789 7.179 2.947 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.196 6.213 2.550 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.655 5.988 0.227 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.315 7.630 0.737 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.136 7.216 1.120 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.746 6.580 -0.466 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.440 9.207 0.182 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.184 9.269 0.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.103 9.456 -2.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.015 8.025 -2.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.325 7.964 -1.924 1.00 0.00 H new ATOM 135 N GLU A 9 2.027 4.414 2.325 1.00 0.00 N ATOM 136 CA GLU A 9 0.554 4.638 2.304 1.00 0.00 C ATOM 137 C GLU A 9 -0.144 3.615 3.187 1.00 0.00 C ATOM 138 O GLU A 9 0.272 2.481 3.303 1.00 0.00 O ATOM 139 CB GLU A 9 0.141 4.465 0.843 1.00 0.00 C ATOM 140 CG GLU A 9 -1.385 4.454 0.739 1.00 0.00 C ATOM 141 CD GLU A 9 -1.958 5.656 1.491 1.00 0.00 C ATOM 142 OE1 GLU A 9 -1.286 6.674 1.541 1.00 0.00 O ATOM 143 OE2 GLU A 9 -3.059 5.540 2.003 1.00 0.00 O ATOM 0 H GLU A 9 2.320 3.449 2.173 1.00 0.00 H new ATOM 0 HA GLU A 9 0.281 5.622 2.684 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.551 5.276 0.240 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.549 3.535 0.447 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.689 4.488 -0.307 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.782 3.528 1.156 1.00 0.00 H new ATOM 150 N ALA A 10 -1.200 4.031 3.814 1.00 0.00 N ATOM 151 CA ALA A 10 -1.958 3.127 4.710 1.00 0.00 C ATOM 152 C ALA A 10 -2.636 2.014 3.903 1.00 0.00 C ATOM 153 O ALA A 10 -3.799 2.100 3.561 1.00 0.00 O ATOM 154 CB ALA A 10 -2.987 4.048 5.348 1.00 0.00 C ATOM 0 H ALA A 10 -1.577 4.976 3.742 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.331 2.622 5.445 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.609 3.477 6.037 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.476 4.842 5.893 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.614 4.486 4.572 1.00 0.00 H new ATOM 160 N CYS A 11 -1.912 0.973 3.596 1.00 0.00 N ATOM 161 CA CYS A 11 -2.499 -0.149 2.811 1.00 0.00 C ATOM 162 C CYS A 11 -3.086 -1.206 3.756 1.00 0.00 C ATOM 163 O CYS A 11 -2.732 -1.282 4.916 1.00 0.00 O ATOM 164 CB CYS A 11 -1.317 -0.715 2.012 1.00 0.00 C ATOM 165 SG CYS A 11 -1.672 -2.409 1.477 1.00 0.00 S ATOM 0 H CYS A 11 -0.933 0.851 3.857 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.315 0.169 2.162 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.122 -0.086 1.144 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.416 -0.701 2.625 1.00 0.00 H new ATOM 170 N GLY A 12 -3.977 -2.022 3.261 1.00 0.00 N ATOM 171 CA GLY A 12 -4.588 -3.077 4.122 1.00 0.00 C ATOM 172 C GLY A 12 -5.714 -3.770 3.354 1.00 0.00 C ATOM 173 O GLY A 12 -5.939 -3.485 2.194 1.00 0.00 O ATOM 0 H GLY A 12 -4.309 -2.004 2.297 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.832 -3.805 4.416 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.977 -2.634 5.039 1.00 0.00 H new ATOM 177 N PRO A 13 -6.388 -4.660 4.030 1.00 0.00 N ATOM 178 CA PRO A 13 -7.508 -5.403 3.403 1.00 0.00 C ATOM 179 C PRO A 13 -8.718 -4.484 3.218 1.00 0.00 C ATOM 180 O PRO A 13 -9.596 -4.749 2.422 1.00 0.00 O ATOM 181 CB PRO A 13 -7.813 -6.509 4.411 1.00 0.00 C ATOM 182 CG PRO A 13 -7.326 -5.981 5.723 1.00 0.00 C ATOM 183 CD PRO A 13 -6.176 -5.054 5.427 1.00 0.00 C ATOM 0 HA PRO A 13 -7.266 -5.791 2.414 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -8.880 -6.729 4.445 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.305 -7.436 4.146 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.123 -5.452 6.245 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -7.006 -6.796 6.372 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -6.180 -4.189 6.090 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.216 -5.554 5.560 1.00 0.00 H new ATOM 191 N TRP A 14 -8.768 -3.404 3.949 1.00 0.00 N ATOM 192 CA TRP A 14 -9.918 -2.466 3.817 1.00 0.00 C ATOM 193 C TRP A 14 -9.559 -1.321 2.867 1.00 0.00 C ATOM 194 O TRP A 14 -10.281 -0.351 2.749 1.00 0.00 O ATOM 195 CB TRP A 14 -10.156 -1.933 5.229 1.00 0.00 C ATOM 196 CG TRP A 14 -10.842 -2.977 6.050 1.00 0.00 C ATOM 197 CD1 TRP A 14 -10.947 -4.284 5.714 1.00 0.00 C ATOM 198 CD2 TRP A 14 -11.518 -2.828 7.332 1.00 0.00 C ATOM 199 NE1 TRP A 14 -11.644 -4.945 6.710 1.00 0.00 N ATOM 200 CE2 TRP A 14 -12.018 -4.090 7.728 1.00 0.00 C ATOM 201 CE3 TRP A 14 -11.744 -1.729 8.180 1.00 0.00 C ATOM 202 CZ2 TRP A 14 -12.716 -4.258 8.924 1.00 0.00 C ATOM 203 CZ3 TRP A 14 -12.447 -1.894 9.385 1.00 0.00 C ATOM 204 CH2 TRP A 14 -12.932 -3.156 9.756 1.00 0.00 C ATOM 0 H TRP A 14 -8.062 -3.131 4.632 1.00 0.00 H new ATOM 0 HA TRP A 14 -10.804 -2.953 3.409 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -9.207 -1.659 5.690 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -10.764 -1.029 5.190 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -10.552 -4.736 4.816 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -11.856 -5.943 6.694 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -11.375 -0.752 7.903 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -13.087 -5.233 9.205 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -12.615 -1.044 10.029 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -13.472 -3.276 10.684 1.00 0.00 H new ATOM 215 N GLU A 15 -8.448 -1.423 2.190 1.00 0.00 N ATOM 216 CA GLU A 15 -8.046 -0.336 1.252 1.00 0.00 C ATOM 217 C GLU A 15 -7.502 -0.928 -0.050 1.00 0.00 C ATOM 218 O GLU A 15 -7.878 -2.009 -0.458 1.00 0.00 O ATOM 219 CB GLU A 15 -6.951 0.435 1.989 1.00 0.00 C ATOM 220 CG GLU A 15 -7.483 0.912 3.342 1.00 0.00 C ATOM 221 CD GLU A 15 -6.518 1.939 3.937 1.00 0.00 C ATOM 222 OE1 GLU A 15 -6.483 3.049 3.433 1.00 0.00 O ATOM 223 OE2 GLU A 15 -5.832 1.598 4.886 1.00 0.00 O ATOM 0 H GLU A 15 -7.802 -2.210 2.245 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.885 0.304 0.980 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.078 -0.202 2.134 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -6.628 1.288 1.392 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -8.472 1.354 3.220 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.594 0.066 4.020 1.00 0.00 H new ATOM 230 N TRP A 16 -6.621 -0.224 -0.707 1.00 0.00 N ATOM 231 CA TRP A 16 -6.051 -0.733 -1.982 1.00 0.00 C ATOM 232 C TRP A 16 -4.679 -1.366 -1.728 1.00 0.00 C ATOM 233 O TRP A 16 -3.922 -0.893 -0.904 1.00 0.00 O ATOM 234 CB TRP A 16 -5.923 0.512 -2.857 1.00 0.00 C ATOM 235 CG TRP A 16 -6.123 0.141 -4.286 1.00 0.00 C ATOM 236 CD1 TRP A 16 -5.140 -0.252 -5.119 1.00 0.00 C ATOM 237 CD2 TRP A 16 -7.355 0.122 -5.062 1.00 0.00 C ATOM 238 NE1 TRP A 16 -5.686 -0.516 -6.364 1.00 0.00 N ATOM 239 CE2 TRP A 16 -7.051 -0.298 -6.378 1.00 0.00 C ATOM 240 CE3 TRP A 16 -8.694 0.426 -4.755 1.00 0.00 C ATOM 241 CZ2 TRP A 16 -8.040 -0.414 -7.355 1.00 0.00 C ATOM 242 CZ3 TRP A 16 -9.692 0.311 -5.736 1.00 0.00 C ATOM 243 CH2 TRP A 16 -9.365 -0.108 -7.034 1.00 0.00 C ATOM 0 H TRP A 16 -6.271 0.687 -0.412 1.00 0.00 H new ATOM 0 HA TRP A 16 -6.667 -1.502 -2.448 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -6.660 1.257 -2.557 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -4.940 0.964 -2.722 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -4.096 -0.346 -4.858 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -5.148 -0.832 -7.171 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -8.956 0.750 -3.759 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -7.783 -0.738 -8.353 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -10.717 0.546 -5.490 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -10.137 -0.194 -7.785 1.00 0.00 H new ATOM 254 N PRO A 17 -4.405 -2.421 -2.448 1.00 0.00 N ATOM 255 CA PRO A 17 -3.108 -3.131 -2.300 1.00 0.00 C ATOM 256 C PRO A 17 -1.953 -2.267 -2.816 1.00 0.00 C ATOM 257 O PRO A 17 -2.116 -1.459 -3.707 1.00 0.00 O ATOM 258 CB PRO A 17 -3.288 -4.383 -3.159 1.00 0.00 C ATOM 259 CG PRO A 17 -4.339 -4.014 -4.154 1.00 0.00 C ATOM 260 CD PRO A 17 -5.263 -3.048 -3.460 1.00 0.00 C ATOM 0 HA PRO A 17 -2.862 -3.362 -1.264 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -2.357 -4.662 -3.652 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.597 -5.236 -2.555 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.893 -3.558 -5.038 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.882 -4.897 -4.490 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.669 -2.312 -4.154 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.111 -3.560 -3.006 1.00 0.00 H new ATOM 268 N CYS A 18 -0.786 -2.434 -2.254 1.00 0.00 N ATOM 269 CA CYS A 18 0.387 -1.625 -2.699 1.00 0.00 C ATOM 270 C CYS A 18 0.604 -1.779 -4.206 1.00 0.00 C ATOM 271 O CYS A 18 0.049 -2.656 -4.838 1.00 0.00 O ATOM 272 CB CYS A 18 1.573 -2.197 -1.925 1.00 0.00 C ATOM 273 SG CYS A 18 1.265 -2.041 -0.149 1.00 0.00 S ATOM 0 H CYS A 18 -0.593 -3.098 -1.504 1.00 0.00 H new ATOM 0 HA CYS A 18 0.248 -0.560 -2.511 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.722 -3.244 -2.189 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.487 -1.667 -2.195 1.00 0.00 H new ATOM 278 N CYS A 19 1.411 -0.933 -4.786 1.00 0.00 N ATOM 279 CA CYS A 19 1.668 -1.032 -6.253 1.00 0.00 C ATOM 280 C CYS A 19 2.486 -2.291 -6.556 1.00 0.00 C ATOM 281 O CYS A 19 2.685 -3.131 -5.702 1.00 0.00 O ATOM 282 CB CYS A 19 2.468 0.224 -6.607 1.00 0.00 C ATOM 283 SG CYS A 19 1.684 1.678 -5.863 1.00 0.00 S ATOM 0 H CYS A 19 1.904 -0.178 -4.309 1.00 0.00 H new ATOM 0 HA CYS A 19 0.746 -1.100 -6.830 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.492 0.128 -6.248 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.520 0.341 -7.689 1.00 0.00 H new ATOM 288 N SER A 20 2.961 -2.428 -7.764 1.00 0.00 N ATOM 289 CA SER A 20 3.767 -3.634 -8.112 1.00 0.00 C ATOM 290 C SER A 20 5.165 -3.530 -7.496 1.00 0.00 C ATOM 291 O SER A 20 5.853 -2.542 -7.659 1.00 0.00 O ATOM 292 CB SER A 20 3.850 -3.629 -9.637 1.00 0.00 C ATOM 293 OG SER A 20 3.523 -4.922 -10.129 1.00 0.00 O ATOM 0 H SER A 20 2.827 -1.760 -8.523 1.00 0.00 H new ATOM 0 HA SER A 20 3.321 -4.553 -7.733 1.00 0.00 H new ATOM 0 HB2 SER A 20 3.165 -2.887 -10.048 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.853 -3.348 -9.957 1.00 0.00 H new ATOM 0 HG SER A 20 3.574 -4.922 -11.108 1.00 0.00 H new ATOM 299 N GLY A 21 5.589 -4.541 -6.788 1.00 0.00 N ATOM 300 CA GLY A 21 6.942 -4.498 -6.162 1.00 0.00 C ATOM 301 C GLY A 21 6.800 -4.253 -4.659 1.00 0.00 C ATOM 302 O GLY A 21 7.726 -4.453 -3.899 1.00 0.00 O ATOM 0 H GLY A 21 5.058 -5.395 -6.616 1.00 0.00 H new ATOM 0 HA2 GLY A 21 7.467 -5.436 -6.340 1.00 0.00 H new ATOM 0 HA3 GLY A 21 7.539 -3.707 -6.616 1.00 0.00 H new ATOM 306 N LEU A 22 5.649 -3.818 -4.226 1.00 0.00 N ATOM 307 CA LEU A 22 5.447 -3.559 -2.771 1.00 0.00 C ATOM 308 C LEU A 22 4.568 -4.649 -2.155 1.00 0.00 C ATOM 309 O LEU A 22 4.065 -5.517 -2.840 1.00 0.00 O ATOM 310 CB LEU A 22 4.744 -2.203 -2.706 1.00 0.00 C ATOM 311 CG LEU A 22 5.773 -1.089 -2.907 1.00 0.00 C ATOM 312 CD1 LEU A 22 5.066 0.177 -3.392 1.00 0.00 C ATOM 313 CD2 LEU A 22 6.478 -0.802 -1.580 1.00 0.00 C ATOM 0 H LEU A 22 4.839 -3.630 -4.816 1.00 0.00 H new ATOM 0 HA LEU A 22 6.386 -3.560 -2.217 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.972 -2.144 -3.473 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.246 -2.084 -1.744 1.00 0.00 H new ATOM 0 HG LEU A 22 6.507 -1.402 -3.649 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.799 0.971 -3.535 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.562 -0.027 -4.337 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.332 0.491 -2.650 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.212 -0.008 -1.722 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.743 -0.489 -0.838 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.982 -1.704 -1.233 1.00 0.00 H new ATOM 325 N LYS A 23 4.382 -4.610 -0.865 1.00 0.00 N ATOM 326 CA LYS A 23 3.538 -5.646 -0.203 1.00 0.00 C ATOM 327 C LYS A 23 2.997 -5.123 1.131 1.00 0.00 C ATOM 328 O LYS A 23 3.742 -4.670 1.979 1.00 0.00 O ATOM 329 CB LYS A 23 4.477 -6.829 0.033 1.00 0.00 C ATOM 330 CG LYS A 23 4.369 -7.811 -1.134 1.00 0.00 C ATOM 331 CD LYS A 23 4.164 -9.228 -0.594 1.00 0.00 C ATOM 332 CE LYS A 23 3.119 -9.955 -1.443 1.00 0.00 C ATOM 333 NZ LYS A 23 1.843 -9.230 -1.187 1.00 0.00 N ATOM 0 H LYS A 23 4.777 -3.907 -0.240 1.00 0.00 H new ATOM 0 HA LYS A 23 2.675 -5.920 -0.810 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.504 -6.477 0.131 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.221 -7.329 0.967 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.537 -7.533 -1.781 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.273 -7.770 -1.742 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.107 -9.775 -0.613 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.839 -9.188 0.446 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.382 -9.929 -2.500 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.041 -11.005 -1.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.061 -9.913 -1.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.915 -8.707 -0.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.661 -8.563 -1.964 1.00 0.00 H new ATOM 347 N CYS A 24 1.709 -5.192 1.328 1.00 0.00 N ATOM 348 CA CYS A 24 1.126 -4.713 2.614 1.00 0.00 C ATOM 349 C CYS A 24 1.703 -5.532 3.772 1.00 0.00 C ATOM 350 O CYS A 24 1.183 -6.571 4.128 1.00 0.00 O ATOM 351 CB CYS A 24 -0.378 -4.956 2.479 1.00 0.00 C ATOM 352 SG CYS A 24 -1.285 -3.526 3.117 1.00 0.00 S ATOM 0 H CYS A 24 1.036 -5.559 0.655 1.00 0.00 H new ATOM 0 HA CYS A 24 1.349 -3.665 2.815 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.636 -5.126 1.434 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.662 -5.854 3.028 1.00 0.00 H new ATOM 357 N ASP A 25 2.784 -5.085 4.350 1.00 0.00 N ATOM 358 CA ASP A 25 3.403 -5.854 5.468 1.00 0.00 C ATOM 359 C ASP A 25 2.891 -5.361 6.826 1.00 0.00 C ATOM 360 O ASP A 25 3.648 -4.893 7.652 1.00 0.00 O ATOM 361 CB ASP A 25 4.903 -5.600 5.332 1.00 0.00 C ATOM 362 CG ASP A 25 5.629 -6.127 6.571 1.00 0.00 C ATOM 363 OD1 ASP A 25 5.433 -7.286 6.899 1.00 0.00 O ATOM 364 OD2 ASP A 25 6.368 -5.364 7.170 1.00 0.00 O ATOM 0 H ASP A 25 3.265 -4.222 4.097 1.00 0.00 H new ATOM 0 HA ASP A 25 3.157 -6.915 5.418 1.00 0.00 H new ATOM 0 HB2 ASP A 25 5.285 -6.092 4.438 1.00 0.00 H new ATOM 0 HB3 ASP A 25 5.092 -4.533 5.214 1.00 0.00 H new ATOM 369 N GLY A 26 1.613 -5.473 7.067 1.00 0.00 N ATOM 370 CA GLY A 26 1.060 -5.022 8.376 1.00 0.00 C ATOM 371 C GLY A 26 0.055 -3.893 8.151 1.00 0.00 C ATOM 372 O GLY A 26 -1.123 -4.035 8.407 1.00 0.00 O ATOM 0 H GLY A 26 0.929 -5.857 6.415 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.576 -5.856 8.884 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.867 -4.679 9.024 1.00 0.00 H new ATOM 376 N SER A 27 0.516 -2.773 7.674 1.00 0.00 N ATOM 377 CA SER A 27 -0.409 -1.628 7.432 1.00 0.00 C ATOM 378 C SER A 27 0.216 -0.636 6.450 1.00 0.00 C ATOM 379 O SER A 27 -0.466 -0.024 5.655 1.00 0.00 O ATOM 380 CB SER A 27 -0.607 -0.975 8.799 1.00 0.00 C ATOM 381 OG SER A 27 -1.853 -1.392 9.343 1.00 0.00 O ATOM 0 H SER A 27 1.493 -2.598 7.440 1.00 0.00 H new ATOM 0 HA SER A 27 -1.354 -1.952 6.996 1.00 0.00 H new ATOM 0 HB2 SER A 27 0.207 -1.253 9.469 1.00 0.00 H new ATOM 0 HB3 SER A 27 -0.584 0.111 8.703 1.00 0.00 H new ATOM 0 HG SER A 27 -1.977 -2.351 9.180 1.00 0.00 H new ATOM 387 N GLU A 28 1.508 -0.475 6.499 1.00 0.00 N ATOM 388 CA GLU A 28 2.176 0.475 5.565 1.00 0.00 C ATOM 389 C GLU A 28 2.773 -0.288 4.381 1.00 0.00 C ATOM 390 O GLU A 28 3.416 -1.306 4.548 1.00 0.00 O ATOM 391 CB GLU A 28 3.282 1.132 6.392 1.00 0.00 C ATOM 392 CG GLU A 28 2.684 1.708 7.677 1.00 0.00 C ATOM 393 CD GLU A 28 3.774 2.427 8.472 1.00 0.00 C ATOM 394 OE1 GLU A 28 4.786 2.768 7.880 1.00 0.00 O ATOM 395 OE2 GLU A 28 3.580 2.628 9.660 1.00 0.00 O ATOM 0 H GLU A 28 2.131 -0.960 7.145 1.00 0.00 H new ATOM 0 HA GLU A 28 1.484 1.210 5.155 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.054 0.401 6.633 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.761 1.923 5.815 1.00 0.00 H new ATOM 0 HG2 GLU A 28 1.878 2.401 7.436 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.249 0.909 8.277 1.00 0.00 H new ATOM 402 N CYS A 29 2.566 0.190 3.187 1.00 0.00 N ATOM 403 CA CYS A 29 3.122 -0.516 1.997 1.00 0.00 C ATOM 404 C CYS A 29 4.637 -0.679 2.141 1.00 0.00 C ATOM 405 O CYS A 29 5.395 0.247 1.926 1.00 0.00 O ATOM 406 CB CYS A 29 2.790 0.387 0.810 1.00 0.00 C ATOM 407 SG CYS A 29 1.158 -0.049 0.162 1.00 0.00 S ATOM 0 H CYS A 29 2.037 1.038 2.982 1.00 0.00 H new ATOM 0 HA CYS A 29 2.705 -1.516 1.877 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.804 1.432 1.119 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.545 0.275 0.031 1.00 0.00 H new ATOM 412 N HIS A 30 5.086 -1.850 2.503 1.00 0.00 N ATOM 413 CA HIS A 30 6.553 -2.068 2.660 1.00 0.00 C ATOM 414 C HIS A 30 7.172 -2.481 1.322 1.00 0.00 C ATOM 415 O HIS A 30 6.574 -3.214 0.560 1.00 0.00 O ATOM 416 CB HIS A 30 6.680 -3.198 3.682 1.00 0.00 C ATOM 417 CG HIS A 30 6.862 -2.611 5.056 1.00 0.00 C ATOM 418 ND1 HIS A 30 6.183 -1.626 5.730 1.00 0.00 N flip ATOM 419 CD2 HIS A 30 7.859 -3.041 5.917 1.00 0.00 C flip ATOM 420 CE1 HIS A 30 6.746 -1.446 6.990 1.00 0.00 C flip ATOM 421 NE2 HIS A 30 7.752 -2.324 7.051 1.00 0.00 N flip ATOM 0 H HIS A 30 4.502 -2.664 2.697 1.00 0.00 H new ATOM 0 HA HIS A 30 7.072 -1.166 2.985 1.00 0.00 H new ATOM 0 HB2 HIS A 30 5.790 -3.827 3.658 1.00 0.00 H new ATOM 0 HB3 HIS A 30 7.528 -3.836 3.432 1.00 0.00 H new ATOM 0 HD1 HIS A 30 5.387 -1.105 5.363 1.00 0.00 H new ATOM 0 HD2 HIS A 30 8.589 -3.811 5.715 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.437 -0.748 7.754 1.00 0.00 H new ATOM 429 N PRO A 31 8.357 -1.990 1.083 1.00 0.00 N ATOM 430 CA PRO A 31 9.076 -2.308 -0.176 1.00 0.00 C ATOM 431 C PRO A 31 9.576 -3.755 -0.157 1.00 0.00 C ATOM 432 O PRO A 31 10.674 -4.036 0.279 1.00 0.00 O ATOM 433 CB PRO A 31 10.245 -1.327 -0.176 1.00 0.00 C ATOM 434 CG PRO A 31 10.467 -0.989 1.264 1.00 0.00 C ATOM 435 CD PRO A 31 9.133 -1.103 1.955 1.00 0.00 C ATOM 0 HA PRO A 31 8.449 -2.217 -1.063 1.00 0.00 H new ATOM 0 HB2 PRO A 31 11.135 -1.774 -0.618 1.00 0.00 H new ATOM 0 HB3 PRO A 31 10.012 -0.436 -0.759 1.00 0.00 H new ATOM 0 HG2 PRO A 31 11.192 -1.668 1.712 1.00 0.00 H new ATOM 0 HG3 PRO A 31 10.869 0.019 1.366 1.00 0.00 H new ATOM 0 HD2 PRO A 31 9.237 -1.519 2.957 1.00 0.00 H new ATOM 0 HD3 PRO A 31 8.654 -0.130 2.062 1.00 0.00 H new ATOM 443 N GLN A 32 8.779 -4.674 -0.629 1.00 0.00 N ATOM 444 CA GLN A 32 9.211 -6.101 -0.638 1.00 0.00 C ATOM 445 C GLN A 32 8.204 -6.952 -1.417 1.00 0.00 C ATOM 446 O GLN A 32 7.130 -6.449 -1.704 1.00 0.00 O ATOM 447 CB GLN A 32 9.240 -6.516 0.833 1.00 0.00 C ATOM 448 CG GLN A 32 9.868 -7.905 0.959 1.00 0.00 C ATOM 449 CD GLN A 32 9.236 -8.646 2.140 1.00 0.00 C ATOM 450 OE1 GLN A 32 8.034 -8.633 2.307 1.00 0.00 O ATOM 451 NE2 GLN A 32 10.003 -9.297 2.971 1.00 0.00 N ATOM 452 OXT GLN A 32 8.525 -8.091 -1.713 1.00 0.00 O ATOM 0 H GLN A 32 7.848 -4.499 -1.008 1.00 0.00 H new ATOM 0 HA GLN A 32 10.180 -6.237 -1.118 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.812 -5.793 1.415 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.229 -6.524 1.240 1.00 0.00 H new ATOM 0 HG2 GLN A 32 9.716 -8.469 0.039 1.00 0.00 H new ATOM 0 HG3 GLN A 32 10.945 -7.817 1.105 1.00 0.00 H new ATOM 0 HE21 GLN A 32 11.013 -9.308 2.831 1.00 0.00 H new ATOM 0 HE22 GLN A 32 9.592 -9.795 3.761 1.00 0.00 H new TER 461 GLN A 32