USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 206 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 109:sc= 0.801 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -5.01! C(o=-5!,f=-5.1!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -153:sc= -0.235 (180deg=-0.357) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 2 -5.942 5.307 -4.075 1.00 0.00 N ATOM 18 CA CYS A 2 -4.868 4.353 -3.671 1.00 0.00 C ATOM 19 C CYS A 2 -4.735 4.312 -2.149 1.00 0.00 C ATOM 20 O CYS A 2 -5.532 4.877 -1.427 1.00 0.00 O ATOM 21 CB CYS A 2 -3.588 4.905 -4.294 1.00 0.00 C ATOM 22 SG CYS A 2 -3.406 6.652 -3.858 1.00 0.00 S ATOM 0 HA CYS A 2 -5.083 3.337 -4.002 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.726 4.340 -3.940 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.621 4.792 -5.378 1.00 0.00 H new ATOM 27 N ARG A 3 -3.723 3.654 -1.662 1.00 0.00 N ATOM 28 CA ARG A 3 -3.517 3.576 -0.188 1.00 0.00 C ATOM 29 C ARG A 3 -2.139 4.135 0.168 1.00 0.00 C ATOM 30 O ARG A 3 -1.217 4.081 -0.620 1.00 0.00 O ATOM 31 CB ARG A 3 -3.601 2.087 0.148 1.00 0.00 C ATOM 32 CG ARG A 3 -5.015 1.752 0.625 1.00 0.00 C ATOM 33 CD ARG A 3 -4.939 0.956 1.931 1.00 0.00 C ATOM 34 NE ARG A 3 -6.257 0.269 2.040 1.00 0.00 N ATOM 35 CZ ARG A 3 -7.197 0.777 2.789 1.00 0.00 C ATOM 36 NH1 ARG A 3 -6.927 1.159 4.007 1.00 0.00 N ATOM 37 NH2 ARG A 3 -8.410 0.900 2.322 1.00 0.00 N ATOM 0 H ARG A 3 -3.026 3.164 -2.222 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.253 4.154 0.370 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -3.351 1.490 -0.729 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -2.875 1.836 0.922 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -5.585 2.668 0.778 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -5.539 1.174 -0.136 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -4.120 0.237 1.908 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -4.764 1.612 2.784 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.424 -0.598 1.529 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -5.981 1.061 4.374 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -7.662 1.556 4.592 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -8.623 0.599 1.371 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -9.144 1.297 2.908 1.00 0.00 H new ATOM 51 N TYR A 4 -1.991 4.677 1.343 1.00 0.00 N ATOM 52 CA TYR A 4 -0.670 5.244 1.734 1.00 0.00 C ATOM 53 C TYR A 4 0.220 4.169 2.361 1.00 0.00 C ATOM 54 O TYR A 4 0.038 2.986 2.150 1.00 0.00 O ATOM 55 CB TYR A 4 -0.991 6.338 2.753 1.00 0.00 C ATOM 56 CG TYR A 4 -1.795 7.426 2.083 1.00 0.00 C ATOM 57 CD1 TYR A 4 -1.398 7.924 0.837 1.00 0.00 C ATOM 58 CD2 TYR A 4 -2.938 7.938 2.709 1.00 0.00 C ATOM 59 CE1 TYR A 4 -2.144 8.932 0.216 1.00 0.00 C ATOM 60 CE2 TYR A 4 -3.683 8.946 2.089 1.00 0.00 C ATOM 61 CZ TYR A 4 -3.287 9.442 0.841 1.00 0.00 C ATOM 62 OH TYR A 4 -4.023 10.436 0.230 1.00 0.00 O ATOM 0 H TYR A 4 -2.724 4.752 2.048 1.00 0.00 H new ATOM 0 HA TYR A 4 -0.126 5.633 0.874 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -1.551 5.919 3.589 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -0.069 6.751 3.162 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.516 7.530 0.354 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -3.244 7.554 3.671 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -1.837 9.316 -0.746 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -4.564 9.342 2.573 1.00 0.00 H new ATOM 0 HH TYR A 4 -4.785 10.675 0.798 1.00 0.00 H new ATOM 72 N LEU A 5 1.196 4.587 3.110 1.00 0.00 N ATOM 73 CA LEU A 5 2.144 3.625 3.750 1.00 0.00 C ATOM 74 C LEU A 5 1.422 2.439 4.386 1.00 0.00 C ATOM 75 O LEU A 5 0.298 2.536 4.838 1.00 0.00 O ATOM 76 CB LEU A 5 2.855 4.438 4.833 1.00 0.00 C ATOM 77 CG LEU A 5 4.108 5.088 4.249 1.00 0.00 C ATOM 78 CD1 LEU A 5 4.727 6.025 5.288 1.00 0.00 C ATOM 79 CD2 LEU A 5 5.119 4.004 3.874 1.00 0.00 C ATOM 0 H LEU A 5 1.384 5.569 3.312 1.00 0.00 H new ATOM 0 HA LEU A 5 2.825 3.202 3.011 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.185 5.204 5.225 1.00 0.00 H new ATOM 0 HB3 LEU A 5 3.124 3.792 5.668 1.00 0.00 H new ATOM 0 HG LEU A 5 3.840 5.657 3.359 1.00 0.00 H new ATOM 0 HD11 LEU A 5 5.621 6.489 4.872 1.00 0.00 H new ATOM 0 HD12 LEU A 5 4.007 6.799 5.555 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.994 5.455 6.178 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.013 4.468 3.457 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.387 3.434 4.763 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.679 3.336 3.134 1.00 0.00 H new ATOM 91 N PHE A 6 2.096 1.323 4.446 1.00 0.00 N ATOM 92 CA PHE A 6 1.512 0.107 5.079 1.00 0.00 C ATOM 93 C PHE A 6 0.036 -0.050 4.715 1.00 0.00 C ATOM 94 O PHE A 6 -0.756 -0.545 5.491 1.00 0.00 O ATOM 95 CB PHE A 6 1.699 0.342 6.578 1.00 0.00 C ATOM 96 CG PHE A 6 3.118 0.801 6.813 1.00 0.00 C ATOM 97 CD1 PHE A 6 4.182 -0.048 6.492 1.00 0.00 C ATOM 98 CD2 PHE A 6 3.372 2.080 7.325 1.00 0.00 C ATOM 99 CE1 PHE A 6 5.500 0.378 6.680 1.00 0.00 C ATOM 100 CE2 PHE A 6 4.692 2.505 7.518 1.00 0.00 C ATOM 101 CZ PHE A 6 5.756 1.653 7.195 1.00 0.00 C ATOM 0 H PHE A 6 3.039 1.201 4.078 1.00 0.00 H new ATOM 0 HA PHE A 6 1.991 -0.812 4.742 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.993 1.092 6.936 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.499 -0.574 7.134 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.985 -1.034 6.098 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.551 2.737 7.570 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.321 -0.277 6.428 1.00 0.00 H new ATOM 0 HE2 PHE A 6 4.890 3.489 7.916 1.00 0.00 H new ATOM 0 HZ PHE A 6 6.774 1.981 7.344 1.00 0.00 H new ATOM 111 N GLY A 7 -0.334 0.351 3.533 1.00 0.00 N ATOM 112 CA GLY A 7 -1.757 0.202 3.117 1.00 0.00 C ATOM 113 C GLY A 7 -2.027 -1.268 2.781 1.00 0.00 C ATOM 114 O GLY A 7 -1.436 -1.825 1.878 1.00 0.00 O ATOM 0 H GLY A 7 0.283 0.774 2.839 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.420 0.533 3.917 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.964 0.830 2.251 1.00 0.00 H new ATOM 118 N GLY A 8 -2.912 -1.904 3.506 1.00 0.00 N ATOM 119 CA GLY A 8 -3.216 -3.341 3.230 1.00 0.00 C ATOM 120 C GLY A 8 -3.330 -3.558 1.720 1.00 0.00 C ATOM 121 O GLY A 8 -4.327 -3.228 1.111 1.00 0.00 O ATOM 0 H GLY A 8 -3.437 -1.491 4.277 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.430 -3.975 3.641 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.146 -3.628 3.720 1.00 0.00 H new ATOM 125 N CYS A 9 -2.305 -4.087 1.108 1.00 0.00 N ATOM 126 CA CYS A 9 -2.346 -4.297 -0.365 1.00 0.00 C ATOM 127 C CYS A 9 -1.987 -5.725 -0.754 1.00 0.00 C ATOM 128 O CYS A 9 -1.315 -6.440 -0.039 1.00 0.00 O ATOM 129 CB CYS A 9 -1.302 -3.335 -0.892 1.00 0.00 C ATOM 130 SG CYS A 9 0.352 -3.907 -0.418 1.00 0.00 S ATOM 0 H CYS A 9 -1.442 -4.382 1.565 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.344 -4.128 -0.770 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.375 -3.263 -1.977 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.480 -2.336 -0.493 1.00 0.00 H new ATOM 135 N LYS A 10 -2.422 -6.116 -1.914 1.00 0.00 N ATOM 136 CA LYS A 10 -2.113 -7.475 -2.430 1.00 0.00 C ATOM 137 C LYS A 10 -1.255 -7.331 -3.689 1.00 0.00 C ATOM 138 O LYS A 10 -0.779 -8.299 -4.248 1.00 0.00 O ATOM 139 CB LYS A 10 -3.471 -8.091 -2.770 1.00 0.00 C ATOM 140 CG LYS A 10 -3.545 -9.518 -2.223 1.00 0.00 C ATOM 141 CD LYS A 10 -4.462 -10.356 -3.116 1.00 0.00 C ATOM 142 CE LYS A 10 -4.565 -11.777 -2.556 1.00 0.00 C ATOM 143 NZ LYS A 10 -4.374 -12.668 -3.734 1.00 0.00 N ATOM 0 H LYS A 10 -2.989 -5.542 -2.538 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.567 -8.093 -1.718 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.272 -7.487 -2.344 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.617 -8.098 -3.850 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.549 -9.959 -2.190 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.923 -9.509 -1.201 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.451 -9.902 -3.167 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.071 -10.382 -4.133 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.805 -11.958 -1.796 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.533 -11.947 -2.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.431 -13.661 -3.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.116 -12.477 -4.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.441 -12.488 -4.157 1.00 0.00 H new ATOM 157 N THR A 11 -1.056 -6.114 -4.136 1.00 0.00 N ATOM 158 CA THR A 11 -0.230 -5.888 -5.360 1.00 0.00 C ATOM 159 C THR A 11 0.396 -4.488 -5.324 1.00 0.00 C ATOM 160 O THR A 11 -0.028 -3.631 -4.578 1.00 0.00 O ATOM 161 CB THR A 11 -1.208 -6.008 -6.530 1.00 0.00 C ATOM 162 OG1 THR A 11 -2.505 -5.614 -6.103 1.00 0.00 O ATOM 163 CG2 THR A 11 -1.246 -7.456 -7.022 1.00 0.00 C ATOM 0 H THR A 11 -1.431 -5.269 -3.705 1.00 0.00 H new ATOM 0 HA THR A 11 0.590 -6.602 -5.441 1.00 0.00 H new ATOM 0 HB THR A 11 -0.882 -5.361 -7.344 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.736 -4.753 -6.510 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.943 -7.539 -7.856 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.251 -7.755 -7.351 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.571 -8.107 -6.211 1.00 0.00 H new ATOM 171 N THR A 12 1.401 -4.256 -6.123 1.00 0.00 N ATOM 172 CA THR A 12 2.060 -2.914 -6.133 1.00 0.00 C ATOM 173 C THR A 12 1.104 -1.842 -6.664 1.00 0.00 C ATOM 174 O THR A 12 1.102 -0.717 -6.205 1.00 0.00 O ATOM 175 CB THR A 12 3.257 -3.071 -7.071 1.00 0.00 C ATOM 176 OG1 THR A 12 4.133 -4.065 -6.558 1.00 0.00 O ATOM 177 CG2 THR A 12 4.002 -1.738 -7.178 1.00 0.00 C ATOM 0 H THR A 12 1.797 -4.937 -6.771 1.00 0.00 H new ATOM 0 HA THR A 12 2.356 -2.599 -5.132 1.00 0.00 H new ATOM 0 HB THR A 12 2.907 -3.370 -8.059 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.900 -4.167 -7.160 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.855 -1.851 -7.847 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.330 -0.976 -7.573 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.352 -1.437 -6.191 1.00 0.00 H new ATOM 185 N ALA A 13 0.297 -2.179 -7.631 1.00 0.00 N ATOM 186 CA ALA A 13 -0.651 -1.175 -8.195 1.00 0.00 C ATOM 187 C ALA A 13 -1.740 -0.826 -7.176 1.00 0.00 C ATOM 188 O ALA A 13 -2.579 0.019 -7.418 1.00 0.00 O ATOM 189 CB ALA A 13 -1.265 -1.859 -9.417 1.00 0.00 C ATOM 0 H ALA A 13 0.252 -3.105 -8.056 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.152 -0.240 -8.451 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -1.977 -1.184 -9.892 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.477 -2.113 -10.126 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.779 -2.768 -9.105 1.00 0.00 H new ATOM 195 N ASP A 14 -1.742 -1.471 -6.040 1.00 0.00 N ATOM 196 CA ASP A 14 -2.787 -1.170 -5.021 1.00 0.00 C ATOM 197 C ASP A 14 -2.368 0.012 -4.142 1.00 0.00 C ATOM 198 O ASP A 14 -3.071 0.389 -3.227 1.00 0.00 O ATOM 199 CB ASP A 14 -2.903 -2.442 -4.180 1.00 0.00 C ATOM 200 CG ASP A 14 -3.893 -3.402 -4.841 1.00 0.00 C ATOM 201 OD1 ASP A 14 -3.865 -3.507 -6.055 1.00 0.00 O ATOM 202 OD2 ASP A 14 -4.663 -4.017 -4.121 1.00 0.00 O ATOM 0 H ASP A 14 -1.068 -2.190 -5.775 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.734 -0.894 -5.485 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.927 -2.918 -4.085 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.237 -2.195 -3.172 1.00 0.00 H new ATOM 207 N CYS A 15 -1.233 0.604 -4.403 1.00 0.00 N ATOM 208 CA CYS A 15 -0.802 1.756 -3.557 1.00 0.00 C ATOM 209 C CYS A 15 -0.879 3.054 -4.357 1.00 0.00 C ATOM 210 O CYS A 15 -1.241 3.069 -5.517 1.00 0.00 O ATOM 211 CB CYS A 15 0.661 1.507 -3.160 1.00 0.00 C ATOM 212 SG CYS A 15 1.036 -0.267 -3.094 1.00 0.00 S ATOM 0 H CYS A 15 -0.593 0.345 -5.154 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.446 1.844 -2.682 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.322 1.994 -3.877 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.858 1.958 -2.188 1.00 0.00 H new ATOM 217 N CYS A 16 -0.519 4.141 -3.741 1.00 0.00 N ATOM 218 CA CYS A 16 -0.541 5.455 -4.442 1.00 0.00 C ATOM 219 C CYS A 16 0.641 5.535 -5.415 1.00 0.00 C ATOM 220 O CYS A 16 1.333 4.562 -5.640 1.00 0.00 O ATOM 221 CB CYS A 16 -0.411 6.503 -3.330 1.00 0.00 C ATOM 222 SG CYS A 16 -1.977 6.650 -2.429 1.00 0.00 S ATOM 0 H CYS A 16 -0.207 4.178 -2.771 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.448 5.608 -5.027 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.387 6.220 -2.644 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.137 7.467 -3.758 1.00 0.00 H new ATOM 227 N LYS A 17 0.873 6.676 -6.003 1.00 0.00 N ATOM 228 CA LYS A 17 2.006 6.795 -6.969 1.00 0.00 C ATOM 229 C LYS A 17 3.326 7.048 -6.236 1.00 0.00 C ATOM 230 O LYS A 17 4.104 7.900 -6.614 1.00 0.00 O ATOM 231 CB LYS A 17 1.646 7.984 -7.860 1.00 0.00 C ATOM 232 CG LYS A 17 0.430 7.630 -8.720 1.00 0.00 C ATOM 233 CD LYS A 17 -0.748 8.526 -8.334 1.00 0.00 C ATOM 234 CE LYS A 17 -0.975 9.572 -9.429 1.00 0.00 C ATOM 235 NZ LYS A 17 -2.083 9.024 -10.260 1.00 0.00 N ATOM 0 H LYS A 17 0.331 7.528 -5.859 1.00 0.00 H new ATOM 0 HA LYS A 17 2.146 5.880 -7.544 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.428 8.858 -7.247 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.492 8.244 -8.497 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.668 7.760 -9.776 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.165 6.582 -8.579 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.647 7.925 -8.199 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.548 9.018 -7.382 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.242 10.539 -9.002 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.074 9.724 -10.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.297 9.686 -11.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.797 8.107 -10.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.929 8.896 -9.669 1.00 0.00 H new ATOM 249 N HIS A 18 3.587 6.306 -5.195 1.00 0.00 N ATOM 250 CA HIS A 18 4.867 6.490 -4.436 1.00 0.00 C ATOM 251 C HIS A 18 5.203 5.224 -3.645 1.00 0.00 C ATOM 252 O HIS A 18 6.353 4.868 -3.477 1.00 0.00 O ATOM 253 CB HIS A 18 4.627 7.647 -3.456 1.00 0.00 C ATOM 254 CG HIS A 18 3.822 8.734 -4.113 1.00 0.00 C ATOM 255 ND1 HIS A 18 4.413 9.751 -4.846 1.00 0.00 N ATOM 256 CD2 HIS A 18 2.471 8.976 -4.158 1.00 0.00 C ATOM 257 CE1 HIS A 18 3.428 10.550 -5.297 1.00 0.00 C ATOM 258 NE2 HIS A 18 2.225 10.123 -4.905 1.00 0.00 N ATOM 0 H HIS A 18 2.971 5.578 -4.833 1.00 0.00 H new ATOM 0 HA HIS A 18 5.694 6.696 -5.115 1.00 0.00 H new ATOM 0 HB2 HIS A 18 4.103 7.281 -2.573 1.00 0.00 H new ATOM 0 HB3 HIS A 18 5.582 8.048 -3.116 1.00 0.00 H new ATOM 0 HD2 HIS A 18 1.714 8.368 -3.685 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.591 11.429 -5.902 1.00 0.00 H new ATOM 0 HE2 HIS A 18 1.320 10.547 -5.110 1.00 0.00 H new ATOM 266 N LEU A 19 4.205 4.559 -3.134 1.00 0.00 N ATOM 267 CA LEU A 19 4.455 3.334 -2.323 1.00 0.00 C ATOM 268 C LEU A 19 4.725 2.116 -3.206 1.00 0.00 C ATOM 269 O LEU A 19 4.661 2.174 -4.418 1.00 0.00 O ATOM 270 CB LEU A 19 3.166 3.129 -1.534 1.00 0.00 C ATOM 271 CG LEU A 19 2.927 4.338 -0.635 1.00 0.00 C ATOM 272 CD1 LEU A 19 1.455 4.747 -0.708 1.00 0.00 C ATOM 273 CD2 LEU A 19 3.282 3.971 0.803 1.00 0.00 C ATOM 0 H LEU A 19 3.223 4.812 -3.243 1.00 0.00 H new ATOM 0 HA LEU A 19 5.333 3.449 -1.688 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.326 2.997 -2.216 1.00 0.00 H new ATOM 0 HB3 LEU A 19 3.234 2.222 -0.933 1.00 0.00 H new ATOM 0 HG LEU A 19 3.549 5.169 -0.966 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.285 5.611 -0.065 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.199 5.004 -1.736 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.830 3.918 -0.375 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.113 4.832 1.450 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.656 3.141 1.132 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.331 3.678 0.855 1.00 0.00 H new ATOM 285 N ALA A 20 5.017 1.008 -2.584 1.00 0.00 N ATOM 286 CA ALA A 20 5.286 -0.245 -3.340 1.00 0.00 C ATOM 287 C ALA A 20 4.797 -1.439 -2.519 1.00 0.00 C ATOM 288 O ALA A 20 5.416 -1.833 -1.550 1.00 0.00 O ATOM 289 CB ALA A 20 6.805 -0.292 -3.509 1.00 0.00 C ATOM 0 H ALA A 20 5.081 0.917 -1.570 1.00 0.00 H new ATOM 0 HA ALA A 20 4.778 -0.277 -4.304 1.00 0.00 H new ATOM 0 HB1 ALA A 20 7.082 -1.191 -4.059 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.137 0.588 -4.060 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.280 -0.306 -2.528 1.00 0.00 H new ATOM 295 N CYS A 21 3.682 -2.004 -2.887 1.00 0.00 N ATOM 296 CA CYS A 21 3.142 -3.160 -2.122 1.00 0.00 C ATOM 297 C CYS A 21 4.217 -4.238 -1.961 1.00 0.00 C ATOM 298 O CYS A 21 4.530 -4.960 -2.887 1.00 0.00 O ATOM 299 CB CYS A 21 1.976 -3.671 -2.968 1.00 0.00 C ATOM 300 SG CYS A 21 1.033 -4.907 -2.038 1.00 0.00 S ATOM 0 H CYS A 21 3.120 -1.714 -3.687 1.00 0.00 H new ATOM 0 HA CYS A 21 2.826 -2.887 -1.115 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.327 -2.841 -3.248 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.351 -4.108 -3.893 1.00 0.00 H new ATOM 305 N ARG A 22 4.786 -4.351 -0.791 1.00 0.00 N ATOM 306 CA ARG A 22 5.843 -5.379 -0.568 1.00 0.00 C ATOM 307 C ARG A 22 5.210 -6.741 -0.283 1.00 0.00 C ATOM 308 O ARG A 22 4.328 -6.867 0.547 1.00 0.00 O ATOM 309 CB ARG A 22 6.622 -4.892 0.652 1.00 0.00 C ATOM 310 CG ARG A 22 8.019 -4.445 0.219 1.00 0.00 C ATOM 311 CD ARG A 22 8.005 -2.945 -0.076 1.00 0.00 C ATOM 312 NE ARG A 22 9.360 -2.469 0.314 1.00 0.00 N ATOM 313 CZ ARG A 22 10.172 -1.996 -0.594 1.00 0.00 C ATOM 314 NH1 ARG A 22 9.985 -0.798 -1.075 1.00 0.00 N ATOM 315 NH2 ARG A 22 11.169 -2.721 -1.019 1.00 0.00 N ATOM 0 H ARG A 22 4.564 -3.775 0.021 1.00 0.00 H new ATOM 0 HA ARG A 22 6.483 -5.502 -1.441 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.095 -4.065 1.127 1.00 0.00 H new ATOM 0 HB3 ARG A 22 6.696 -5.689 1.391 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.743 -4.665 1.004 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.331 -4.998 -0.667 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.806 -2.751 -1.130 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.228 -2.437 0.494 1.00 0.00 H new ATOM 0 HE ARG A 22 9.655 -2.512 1.290 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.205 -0.231 -0.742 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.619 -0.428 -1.784 1.00 0.00 H new ATOM 0 HH21 ARG A 22 11.315 -3.658 -0.643 1.00 0.00 H new ATOM 0 HH22 ARG A 22 11.803 -2.351 -1.728 1.00 0.00 H new ATOM 329 N SER A 23 5.658 -7.760 -0.969 1.00 0.00 N ATOM 330 CA SER A 23 5.097 -9.118 -0.753 1.00 0.00 C ATOM 331 C SER A 23 5.399 -9.601 0.668 1.00 0.00 C ATOM 332 O SER A 23 4.758 -10.499 1.178 1.00 0.00 O ATOM 333 CB SER A 23 5.807 -10.004 -1.776 1.00 0.00 C ATOM 334 OG SER A 23 6.046 -11.282 -1.202 1.00 0.00 O ATOM 0 H SER A 23 6.394 -7.705 -1.673 1.00 0.00 H new ATOM 0 HA SER A 23 4.014 -9.138 -0.871 1.00 0.00 H new ATOM 0 HB2 SER A 23 5.197 -10.104 -2.674 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.749 -9.547 -2.080 1.00 0.00 H new ATOM 0 HG SER A 23 6.500 -11.854 -1.855 1.00 0.00 H new ATOM 340 N ASP A 24 6.370 -9.011 1.312 1.00 0.00 N ATOM 341 CA ASP A 24 6.711 -9.440 2.699 1.00 0.00 C ATOM 342 C ASP A 24 5.711 -8.843 3.691 1.00 0.00 C ATOM 343 O ASP A 24 6.027 -7.942 4.442 1.00 0.00 O ATOM 344 CB ASP A 24 8.109 -8.879 2.958 1.00 0.00 C ATOM 345 CG ASP A 24 9.164 -9.850 2.423 1.00 0.00 C ATOM 346 OD1 ASP A 24 8.823 -10.655 1.571 1.00 0.00 O ATOM 347 OD2 ASP A 24 10.293 -9.772 2.876 1.00 0.00 O ATOM 0 H ASP A 24 6.941 -8.252 0.939 1.00 0.00 H new ATOM 0 HA ASP A 24 6.677 -10.523 2.815 1.00 0.00 H new ATOM 0 HB2 ASP A 24 8.217 -7.908 2.475 1.00 0.00 H new ATOM 0 HB3 ASP A 24 8.255 -8.721 4.027 1.00 0.00 H new ATOM 352 N GLY A 25 4.506 -9.337 3.696 1.00 0.00 N ATOM 353 CA GLY A 25 3.482 -8.799 4.634 1.00 0.00 C ATOM 354 C GLY A 25 2.350 -8.151 3.834 1.00 0.00 C ATOM 355 O GLY A 25 1.340 -7.755 4.380 1.00 0.00 O ATOM 0 H GLY A 25 4.185 -10.092 3.090 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.088 -9.601 5.258 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.935 -8.067 5.303 1.00 0.00 H new ATOM 359 N LYS A 26 2.510 -8.039 2.543 1.00 0.00 N ATOM 360 CA LYS A 26 1.440 -7.418 1.712 1.00 0.00 C ATOM 361 C LYS A 26 1.130 -6.007 2.216 1.00 0.00 C ATOM 362 O LYS A 26 0.031 -5.718 2.648 1.00 0.00 O ATOM 363 CB LYS A 26 0.223 -8.329 1.889 1.00 0.00 C ATOM 364 CG LYS A 26 0.607 -9.768 1.541 1.00 0.00 C ATOM 365 CD LYS A 26 1.249 -9.802 0.152 1.00 0.00 C ATOM 366 CE LYS A 26 0.891 -11.118 -0.543 1.00 0.00 C ATOM 367 NZ LYS A 26 -0.187 -10.769 -1.511 1.00 0.00 N ATOM 0 H LYS A 26 3.334 -8.350 2.029 1.00 0.00 H new ATOM 0 HA LYS A 26 1.732 -7.324 0.666 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -0.138 -8.276 2.916 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.592 -7.994 1.247 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.301 -10.160 2.284 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.276 -10.407 1.561 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.900 -8.958 -0.442 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.331 -9.706 0.237 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.756 -11.542 -1.053 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.549 -11.862 0.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.784 -11.603 -1.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.769 -10.000 -1.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.239 -10.460 -2.408 1.00 0.00 H new ATOM 381 N TYR A 27 2.089 -5.123 2.167 1.00 0.00 N ATOM 382 CA TYR A 27 1.839 -3.731 2.646 1.00 0.00 C ATOM 383 C TYR A 27 2.477 -2.716 1.694 1.00 0.00 C ATOM 384 O TYR A 27 3.593 -2.888 1.249 1.00 0.00 O ATOM 385 CB TYR A 27 2.488 -3.662 4.030 1.00 0.00 C ATOM 386 CG TYR A 27 3.991 -3.718 3.891 1.00 0.00 C ATOM 387 CD1 TYR A 27 4.623 -4.933 3.598 1.00 0.00 C ATOM 388 CD2 TYR A 27 4.754 -2.556 4.063 1.00 0.00 C ATOM 389 CE1 TYR A 27 6.017 -4.984 3.477 1.00 0.00 C ATOM 390 CE2 TYR A 27 6.147 -2.608 3.940 1.00 0.00 C ATOM 391 CZ TYR A 27 6.778 -3.822 3.648 1.00 0.00 C ATOM 392 OH TYR A 27 8.152 -3.874 3.527 1.00 0.00 O ATOM 0 H TYR A 27 3.031 -5.302 1.818 1.00 0.00 H new ATOM 0 HA TYR A 27 0.776 -3.495 2.686 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.194 -2.742 4.535 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.139 -4.490 4.648 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.036 -5.830 3.466 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.267 -1.619 4.291 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.505 -5.921 3.252 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.735 -1.711 4.070 1.00 0.00 H new ATOM 0 HH TYR A 27 8.527 -2.981 3.674 1.00 0.00 H new ATOM 402 N CYS A 28 1.774 -1.662 1.372 1.00 0.00 N ATOM 403 CA CYS A 28 2.343 -0.646 0.439 1.00 0.00 C ATOM 404 C CYS A 28 3.295 0.301 1.171 1.00 0.00 C ATOM 405 O CYS A 28 2.934 0.937 2.142 1.00 0.00 O ATOM 406 CB CYS A 28 1.141 0.132 -0.093 1.00 0.00 C ATOM 407 SG CYS A 28 0.275 -0.866 -1.326 1.00 0.00 S ATOM 0 H CYS A 28 0.834 -1.461 1.713 1.00 0.00 H new ATOM 0 HA CYS A 28 2.918 -1.118 -0.358 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.466 0.384 0.725 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.470 1.072 -0.536 1.00 0.00 H new ATOM 412 N ALA A 29 4.504 0.413 0.697 1.00 0.00 N ATOM 413 CA ALA A 29 5.485 1.334 1.343 1.00 0.00 C ATOM 414 C ALA A 29 6.416 1.914 0.278 1.00 0.00 C ATOM 415 O ALA A 29 7.015 1.191 -0.493 1.00 0.00 O ATOM 416 CB ALA A 29 6.262 0.473 2.342 1.00 0.00 C ATOM 0 H ALA A 29 4.858 -0.095 -0.113 1.00 0.00 H new ATOM 0 HA ALA A 29 5.003 2.174 1.843 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.002 1.088 2.854 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.572 0.052 3.073 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.766 -0.335 1.811 1.00 0.00 H new ATOM 422 N TRP A 30 6.536 3.213 0.219 1.00 0.00 N ATOM 423 CA TRP A 30 7.423 3.826 -0.809 1.00 0.00 C ATOM 424 C TRP A 30 8.883 3.732 -0.365 1.00 0.00 C ATOM 425 O TRP A 30 9.175 3.508 0.792 1.00 0.00 O ATOM 426 CB TRP A 30 6.968 5.286 -0.919 1.00 0.00 C ATOM 427 CG TRP A 30 7.068 5.948 0.416 1.00 0.00 C ATOM 428 CD1 TRP A 30 8.195 6.025 1.154 1.00 0.00 C ATOM 429 CD2 TRP A 30 6.031 6.634 1.180 1.00 0.00 C ATOM 430 NE1 TRP A 30 7.917 6.693 2.326 1.00 0.00 N ATOM 431 CE2 TRP A 30 6.599 7.094 2.390 1.00 0.00 C ATOM 432 CE3 TRP A 30 4.668 6.896 0.950 1.00 0.00 C ATOM 433 CZ2 TRP A 30 5.847 7.790 3.338 1.00 0.00 C ATOM 434 CZ3 TRP A 30 3.906 7.596 1.900 1.00 0.00 C ATOM 435 CH2 TRP A 30 4.496 8.042 3.091 1.00 0.00 C ATOM 0 H TRP A 30 6.061 3.873 0.835 1.00 0.00 H new ATOM 0 HA TRP A 30 7.357 3.318 -1.771 1.00 0.00 H new ATOM 0 HB2 TRP A 30 7.585 5.815 -1.645 1.00 0.00 H new ATOM 0 HB3 TRP A 30 5.941 5.330 -1.281 1.00 0.00 H new ATOM 0 HD1 TRP A 30 9.159 5.627 0.872 1.00 0.00 H new ATOM 0 HE1 TRP A 30 8.604 6.870 3.059 1.00 0.00 H new ATOM 0 HE3 TRP A 30 4.204 6.556 0.036 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 6.306 8.131 4.254 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 2.861 7.792 1.712 1.00 0.00 H new ATOM 0 HH2 TRP A 30 3.906 8.581 3.817 1.00 0.00 H new