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+ -105:sc= -0.078 (180deg=-0.652) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot -81:sc= 0.233 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -5.55! C(o=-5.5!,f=-6.4!) USER MOD Single : A 23 SER OG : rot 180:sc= 0.00759 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 2 -6.038 5.299 -3.821 1.00 0.00 N ATOM 18 CA CYS A 2 -4.949 4.343 -3.469 1.00 0.00 C ATOM 19 C CYS A 2 -4.742 4.310 -1.956 1.00 0.00 C ATOM 20 O CYS A 2 -5.522 4.849 -1.198 1.00 0.00 O ATOM 21 CB CYS A 2 -3.698 4.888 -4.159 1.00 0.00 C ATOM 22 SG CYS A 2 -3.480 6.632 -3.726 1.00 0.00 S ATOM 0 HA CYS A 2 -5.182 3.326 -3.785 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.823 4.315 -3.854 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.789 4.779 -5.240 1.00 0.00 H new ATOM 27 N ARG A 3 -3.688 3.685 -1.514 1.00 0.00 N ATOM 28 CA ARG A 3 -3.414 3.618 -0.053 1.00 0.00 C ATOM 29 C ARG A 3 -2.021 4.175 0.234 1.00 0.00 C ATOM 30 O ARG A 3 -1.197 4.286 -0.652 1.00 0.00 O ATOM 31 CB ARG A 3 -3.477 2.131 0.299 1.00 0.00 C ATOM 32 CG ARG A 3 -4.938 1.696 0.426 1.00 0.00 C ATOM 33 CD ARG A 3 -5.113 0.871 1.703 1.00 0.00 C ATOM 34 NE ARG A 3 -5.384 -0.513 1.227 1.00 0.00 N ATOM 35 CZ ARG A 3 -6.589 -1.005 1.308 1.00 0.00 C ATOM 36 NH1 ARG A 3 -7.151 -1.163 2.477 1.00 0.00 N ATOM 37 NH2 ARG A 3 -7.232 -1.340 0.222 1.00 0.00 N ATOM 0 H ARG A 3 -3.002 3.216 -2.105 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.126 4.201 0.531 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -2.977 1.543 -0.471 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -2.949 1.946 1.234 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -5.588 2.570 0.453 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -5.231 1.107 -0.443 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -4.218 0.908 2.324 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -5.936 1.249 2.309 1.00 0.00 H new ATOM 0 HE ARG A 3 -4.628 -1.076 0.838 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -6.647 -0.902 3.325 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.093 -1.548 2.542 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -6.792 -1.217 -0.690 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -8.174 -1.725 0.286 1.00 0.00 H new ATOM 51 N TYR A 4 -1.748 4.522 1.459 1.00 0.00 N ATOM 52 CA TYR A 4 -0.401 5.064 1.788 1.00 0.00 C ATOM 53 C TYR A 4 0.472 3.965 2.398 1.00 0.00 C ATOM 54 O TYR A 4 0.178 2.791 2.293 1.00 0.00 O ATOM 55 CB TYR A 4 -0.655 6.179 2.801 1.00 0.00 C ATOM 56 CG TYR A 4 -1.143 7.412 2.077 1.00 0.00 C ATOM 57 CD1 TYR A 4 -0.237 8.213 1.370 1.00 0.00 C ATOM 58 CD2 TYR A 4 -2.500 7.754 2.110 1.00 0.00 C ATOM 59 CE1 TYR A 4 -0.688 9.356 0.698 1.00 0.00 C ATOM 60 CE2 TYR A 4 -2.951 8.897 1.438 1.00 0.00 C ATOM 61 CZ TYR A 4 -2.044 9.697 0.731 1.00 0.00 C ATOM 62 OH TYR A 4 -2.488 10.823 0.068 1.00 0.00 O ATOM 0 H TYR A 4 -2.396 4.455 2.244 1.00 0.00 H new ATOM 0 HA TYR A 4 0.124 5.433 0.907 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -1.395 5.858 3.534 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.260 6.404 3.349 1.00 0.00 H new ATOM 0 HD1 TYR A 4 0.810 7.949 1.343 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -3.199 7.136 2.654 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.011 9.974 0.154 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -3.998 9.162 1.465 1.00 0.00 H new ATOM 0 HH TYR A 4 -3.456 10.915 0.191 1.00 0.00 H new ATOM 72 N LEU A 5 1.546 4.342 3.028 1.00 0.00 N ATOM 73 CA LEU A 5 2.455 3.330 3.644 1.00 0.00 C ATOM 74 C LEU A 5 1.671 2.203 4.316 1.00 0.00 C ATOM 75 O LEU A 5 0.564 2.385 4.783 1.00 0.00 O ATOM 76 CB LEU A 5 3.254 4.099 4.696 1.00 0.00 C ATOM 77 CG LEU A 5 4.539 4.646 4.076 1.00 0.00 C ATOM 78 CD1 LEU A 5 5.018 5.853 4.883 1.00 0.00 C ATOM 79 CD2 LEU A 5 5.618 3.561 4.095 1.00 0.00 C ATOM 0 H LEU A 5 1.838 5.312 3.145 1.00 0.00 H new ATOM 0 HA LEU A 5 3.087 2.862 2.889 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.655 4.918 5.094 1.00 0.00 H new ATOM 0 HB3 LEU A 5 3.494 3.444 5.533 1.00 0.00 H new ATOM 0 HG LEU A 5 4.346 4.948 3.047 1.00 0.00 H new ATOM 0 HD11 LEU A 5 5.935 6.245 4.442 1.00 0.00 H new ATOM 0 HD12 LEU A 5 4.250 6.627 4.871 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.211 5.549 5.912 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.534 3.951 3.653 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.812 3.259 5.124 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.277 2.699 3.522 1.00 0.00 H new ATOM 91 N PHE A 6 2.262 1.043 4.385 1.00 0.00 N ATOM 92 CA PHE A 6 1.593 -0.112 5.043 1.00 0.00 C ATOM 93 C PHE A 6 0.119 -0.201 4.644 1.00 0.00 C ATOM 94 O PHE A 6 -0.718 -0.622 5.416 1.00 0.00 O ATOM 95 CB PHE A 6 1.751 0.165 6.536 1.00 0.00 C ATOM 96 CG PHE A 6 3.210 0.432 6.815 1.00 0.00 C ATOM 97 CD1 PHE A 6 4.145 -0.600 6.673 1.00 0.00 C ATOM 98 CD2 PHE A 6 3.632 1.712 7.196 1.00 0.00 C ATOM 99 CE1 PHE A 6 5.501 -0.355 6.910 1.00 0.00 C ATOM 100 CE2 PHE A 6 4.991 1.956 7.438 1.00 0.00 C ATOM 101 CZ PHE A 6 5.925 0.922 7.294 1.00 0.00 C ATOM 0 H PHE A 6 3.189 0.845 4.010 1.00 0.00 H new ATOM 0 HA PHE A 6 2.029 -1.067 4.751 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.145 1.022 6.830 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.402 -0.687 7.120 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.819 -1.587 6.380 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.912 2.510 7.303 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.221 -1.152 6.797 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.318 2.941 7.736 1.00 0.00 H new ATOM 0 HZ PHE A 6 6.972 1.110 7.479 1.00 0.00 H new ATOM 111 N GLY A 7 -0.202 0.174 3.437 1.00 0.00 N ATOM 112 CA GLY A 7 -1.622 0.090 2.989 1.00 0.00 C ATOM 113 C GLY A 7 -1.960 -1.368 2.659 1.00 0.00 C ATOM 114 O GLY A 7 -1.388 -1.957 1.762 1.00 0.00 O ATOM 0 H GLY A 7 0.454 0.534 2.743 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.285 0.462 3.770 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.777 0.719 2.113 1.00 0.00 H new ATOM 118 N GLY A 8 -2.881 -1.958 3.378 1.00 0.00 N ATOM 119 CA GLY A 8 -3.251 -3.380 3.105 1.00 0.00 C ATOM 120 C GLY A 8 -3.358 -3.599 1.595 1.00 0.00 C ATOM 121 O GLY A 8 -4.363 -3.296 0.982 1.00 0.00 O ATOM 0 H GLY A 8 -3.393 -1.517 4.142 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.502 -4.049 3.528 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.200 -3.619 3.586 1.00 0.00 H new ATOM 125 N CYS A 9 -2.319 -4.100 0.984 1.00 0.00 N ATOM 126 CA CYS A 9 -2.347 -4.312 -0.488 1.00 0.00 C ATOM 127 C CYS A 9 -1.966 -5.734 -0.872 1.00 0.00 C ATOM 128 O CYS A 9 -1.276 -6.431 -0.157 1.00 0.00 O ATOM 129 CB CYS A 9 -1.299 -3.347 -1.006 1.00 0.00 C ATOM 130 SG CYS A 9 0.346 -3.898 -0.478 1.00 0.00 S ATOM 0 H CYS A 9 -1.450 -4.372 1.444 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.344 -4.151 -0.898 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.344 -3.294 -2.094 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.496 -2.343 -0.629 1.00 0.00 H new ATOM 135 N LYS A 10 -2.389 -6.138 -2.030 1.00 0.00 N ATOM 136 CA LYS A 10 -2.044 -7.489 -2.537 1.00 0.00 C ATOM 137 C LYS A 10 -1.157 -7.323 -3.771 1.00 0.00 C ATOM 138 O LYS A 10 -0.625 -8.275 -4.307 1.00 0.00 O ATOM 139 CB LYS A 10 -3.378 -8.137 -2.908 1.00 0.00 C ATOM 140 CG LYS A 10 -3.118 -9.449 -3.651 1.00 0.00 C ATOM 141 CD LYS A 10 -4.443 -10.182 -3.880 1.00 0.00 C ATOM 142 CE LYS A 10 -4.950 -9.891 -5.295 1.00 0.00 C ATOM 143 NZ LYS A 10 -4.038 -10.651 -6.195 1.00 0.00 N ATOM 0 H LYS A 10 -2.969 -5.581 -2.658 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.506 -8.099 -1.811 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.965 -8.326 -2.009 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.961 -7.461 -3.534 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.633 -9.248 -4.606 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.439 -10.077 -3.074 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.305 -11.255 -3.745 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.181 -9.860 -3.145 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.984 -10.213 -5.418 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.920 -8.823 -5.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.379 -9.993 -6.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.500 -11.345 -5.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.598 -11.147 -6.918 1.00 0.00 H new ATOM 157 N THR A 11 -0.994 -6.103 -4.219 1.00 0.00 N ATOM 158 CA THR A 11 -0.141 -5.845 -5.414 1.00 0.00 C ATOM 159 C THR A 11 0.448 -4.432 -5.340 1.00 0.00 C ATOM 160 O THR A 11 -0.011 -3.599 -4.584 1.00 0.00 O ATOM 161 CB THR A 11 -1.083 -5.973 -6.612 1.00 0.00 C ATOM 162 OG1 THR A 11 -2.359 -5.454 -6.264 1.00 0.00 O ATOM 163 CG2 THR A 11 -1.218 -7.445 -7.004 1.00 0.00 C ATOM 0 H THR A 11 -1.418 -5.273 -3.805 1.00 0.00 H new ATOM 0 HA THR A 11 0.697 -6.538 -5.483 1.00 0.00 H new ATOM 0 HB THR A 11 -0.679 -5.412 -7.455 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.964 -5.533 -7.031 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.890 -7.534 -7.858 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.238 -7.842 -7.270 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.622 -8.010 -6.164 1.00 0.00 H new ATOM 171 N THR A 12 1.460 -4.155 -6.116 1.00 0.00 N ATOM 172 CA THR A 12 2.076 -2.794 -6.085 1.00 0.00 C ATOM 173 C THR A 12 1.097 -1.752 -6.631 1.00 0.00 C ATOM 174 O THR A 12 1.017 -0.644 -6.141 1.00 0.00 O ATOM 175 CB THR A 12 3.310 -2.889 -6.987 1.00 0.00 C ATOM 176 OG1 THR A 12 3.363 -4.176 -7.590 1.00 0.00 O ATOM 177 CG2 THR A 12 4.572 -2.661 -6.154 1.00 0.00 C ATOM 0 H THR A 12 1.888 -4.810 -6.770 1.00 0.00 H new ATOM 0 HA THR A 12 2.334 -2.488 -5.071 1.00 0.00 H new ATOM 0 HB THR A 12 3.248 -2.128 -7.765 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.746 -4.818 -6.957 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.450 -2.729 -6.797 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.533 -1.672 -5.697 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.635 -3.419 -5.373 1.00 0.00 H new ATOM 185 N ALA A 13 0.353 -2.096 -7.648 1.00 0.00 N ATOM 186 CA ALA A 13 -0.617 -1.123 -8.228 1.00 0.00 C ATOM 187 C ALA A 13 -1.723 -0.799 -7.219 1.00 0.00 C ATOM 188 O ALA A 13 -2.543 0.069 -7.441 1.00 0.00 O ATOM 189 CB ALA A 13 -1.201 -1.831 -9.451 1.00 0.00 C ATOM 0 H ALA A 13 0.375 -3.009 -8.102 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.142 -0.177 -8.487 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -1.927 -1.179 -9.937 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.400 -2.067 -10.151 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.693 -2.752 -9.138 1.00 0.00 H new ATOM 195 N ASP A 14 -1.757 -1.491 -6.113 1.00 0.00 N ATOM 196 CA ASP A 14 -2.817 -1.219 -5.099 1.00 0.00 C ATOM 197 C ASP A 14 -2.405 -0.063 -4.185 1.00 0.00 C ATOM 198 O ASP A 14 -3.074 0.236 -3.213 1.00 0.00 O ATOM 199 CB ASP A 14 -2.939 -2.514 -4.295 1.00 0.00 C ATOM 200 CG ASP A 14 -4.100 -2.392 -3.307 1.00 0.00 C ATOM 201 OD1 ASP A 14 -3.897 -1.817 -2.250 1.00 0.00 O ATOM 202 OD2 ASP A 14 -5.174 -2.878 -3.624 1.00 0.00 O ATOM 0 H ASP A 14 -1.099 -2.231 -5.867 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.760 -0.932 -5.564 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.105 -3.357 -4.966 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.010 -2.711 -3.759 1.00 0.00 H new ATOM 207 N CYS A 15 -1.314 0.591 -4.477 1.00 0.00 N ATOM 208 CA CYS A 15 -0.881 1.724 -3.606 1.00 0.00 C ATOM 209 C CYS A 15 -0.977 3.042 -4.370 1.00 0.00 C ATOM 210 O CYS A 15 -1.366 3.086 -5.520 1.00 0.00 O ATOM 211 CB CYS A 15 0.590 1.474 -3.239 1.00 0.00 C ATOM 212 SG CYS A 15 0.968 -0.298 -3.204 1.00 0.00 S ATOM 0 H CYS A 15 -0.708 0.394 -5.273 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.514 1.785 -2.721 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.237 1.972 -3.961 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.804 1.913 -2.264 1.00 0.00 H new ATOM 217 N CYS A 16 -0.601 4.112 -3.734 1.00 0.00 N ATOM 218 CA CYS A 16 -0.636 5.438 -4.406 1.00 0.00 C ATOM 219 C CYS A 16 0.523 5.525 -5.405 1.00 0.00 C ATOM 220 O CYS A 16 1.193 4.547 -5.671 1.00 0.00 O ATOM 221 CB CYS A 16 -0.472 6.466 -3.278 1.00 0.00 C ATOM 222 SG CYS A 16 -2.014 6.608 -2.335 1.00 0.00 S ATOM 0 H CYS A 16 -0.268 4.126 -2.770 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.558 5.610 -4.962 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.341 6.166 -2.617 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.202 7.436 -3.696 1.00 0.00 H new ATOM 227 N LYS A 17 0.761 6.673 -5.969 1.00 0.00 N ATOM 228 CA LYS A 17 1.871 6.793 -6.959 1.00 0.00 C ATOM 229 C LYS A 17 3.208 7.035 -6.255 1.00 0.00 C ATOM 230 O LYS A 17 3.986 7.878 -6.655 1.00 0.00 O ATOM 231 CB LYS A 17 1.497 7.990 -7.833 1.00 0.00 C ATOM 232 CG LYS A 17 1.845 7.688 -9.291 1.00 0.00 C ATOM 233 CD LYS A 17 2.184 8.990 -10.015 1.00 0.00 C ATOM 234 CE LYS A 17 1.224 9.184 -11.191 1.00 0.00 C ATOM 235 NZ LYS A 17 0.290 10.256 -10.751 1.00 0.00 N ATOM 0 H LYS A 17 0.240 7.531 -5.791 1.00 0.00 H new ATOM 0 HA LYS A 17 1.993 5.881 -7.544 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.432 8.203 -7.739 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.031 8.879 -7.498 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.691 7.002 -9.339 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.006 7.195 -9.781 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.108 9.832 -9.327 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.213 8.963 -10.373 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.760 9.474 -12.095 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.688 8.263 -11.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.400 10.446 -11.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.211 9.949 -9.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.828 11.123 -10.547 1.00 0.00 H new ATOM 249 N HIS A 18 3.484 6.291 -5.221 1.00 0.00 N ATOM 250 CA HIS A 18 4.779 6.467 -4.493 1.00 0.00 C ATOM 251 C HIS A 18 5.121 5.212 -3.684 1.00 0.00 C ATOM 252 O HIS A 18 6.274 4.863 -3.524 1.00 0.00 O ATOM 253 CB HIS A 18 4.559 7.646 -3.538 1.00 0.00 C ATOM 254 CG HIS A 18 4.093 8.850 -4.308 1.00 0.00 C ATOM 255 ND1 HIS A 18 4.936 9.560 -5.148 1.00 0.00 N ATOM 256 CD2 HIS A 18 2.875 9.479 -4.380 1.00 0.00 C ATOM 257 CE1 HIS A 18 4.221 10.566 -5.684 1.00 0.00 C ATOM 258 NE2 HIS A 18 2.958 10.563 -5.249 1.00 0.00 N ATOM 0 H HIS A 18 2.871 5.567 -4.846 1.00 0.00 H new ATOM 0 HA HIS A 18 5.601 6.643 -5.188 1.00 0.00 H new ATOM 0 HB2 HIS A 18 3.821 7.379 -2.782 1.00 0.00 H new ATOM 0 HB3 HIS A 18 5.485 7.876 -3.012 1.00 0.00 H new ATOM 0 HD2 HIS A 18 1.987 9.178 -3.844 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.620 11.288 -6.381 1.00 0.00 H new ATOM 0 HE2 HIS A 18 2.215 11.215 -5.500 1.00 0.00 H new ATOM 266 N LEU A 19 4.133 4.547 -3.148 1.00 0.00 N ATOM 267 CA LEU A 19 4.414 3.336 -2.324 1.00 0.00 C ATOM 268 C LEU A 19 4.675 2.108 -3.192 1.00 0.00 C ATOM 269 O LEU A 19 4.507 2.124 -4.395 1.00 0.00 O ATOM 270 CB LEU A 19 3.160 3.130 -1.484 1.00 0.00 C ATOM 271 CG LEU A 19 2.914 4.375 -0.640 1.00 0.00 C ATOM 272 CD1 LEU A 19 1.461 4.807 -0.804 1.00 0.00 C ATOM 273 CD2 LEU A 19 3.191 4.060 0.831 1.00 0.00 C ATOM 0 H LEU A 19 3.147 4.789 -3.245 1.00 0.00 H new ATOM 0 HA LEU A 19 5.309 3.472 -1.717 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.303 2.938 -2.129 1.00 0.00 H new ATOM 0 HB3 LEU A 19 3.277 2.257 -0.841 1.00 0.00 H new ATOM 0 HG LEU A 19 3.576 5.177 -0.966 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.276 5.698 -0.203 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.264 5.029 -1.853 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.803 4.003 -0.473 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.015 4.951 1.433 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.528 3.261 1.163 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.228 3.743 0.946 1.00 0.00 H new ATOM 285 N ALA A 20 5.085 1.039 -2.569 1.00 0.00 N ATOM 286 CA ALA A 20 5.366 -0.215 -3.315 1.00 0.00 C ATOM 287 C ALA A 20 4.870 -1.413 -2.499 1.00 0.00 C ATOM 288 O ALA A 20 5.482 -1.812 -1.529 1.00 0.00 O ATOM 289 CB ALA A 20 6.889 -0.247 -3.464 1.00 0.00 C ATOM 0 H ALA A 20 5.239 0.982 -1.562 1.00 0.00 H new ATOM 0 HA ALA A 20 4.868 -0.257 -4.284 1.00 0.00 H new ATOM 0 HB1 ALA A 20 7.183 -1.146 -4.006 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.219 0.634 -4.015 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.351 -0.252 -2.477 1.00 0.00 H new ATOM 295 N CYS A 21 3.755 -1.975 -2.878 1.00 0.00 N ATOM 296 CA CYS A 21 3.204 -3.134 -2.124 1.00 0.00 C ATOM 297 C CYS A 21 4.272 -4.219 -1.951 1.00 0.00 C ATOM 298 O CYS A 21 4.568 -4.964 -2.864 1.00 0.00 O ATOM 299 CB CYS A 21 2.043 -3.642 -2.984 1.00 0.00 C ATOM 300 SG CYS A 21 1.096 -4.890 -2.072 1.00 0.00 S ATOM 0 H CYS A 21 3.200 -1.679 -3.681 1.00 0.00 H new ATOM 0 HA CYS A 21 2.879 -2.860 -1.120 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.394 -2.811 -3.261 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.426 -4.070 -3.911 1.00 0.00 H new ATOM 305 N ARG A 22 4.849 -4.313 -0.784 1.00 0.00 N ATOM 306 CA ARG A 22 5.894 -5.348 -0.541 1.00 0.00 C ATOM 307 C ARG A 22 5.238 -6.692 -0.214 1.00 0.00 C ATOM 308 O ARG A 22 4.311 -6.766 0.571 1.00 0.00 O ATOM 309 CB ARG A 22 6.684 -4.838 0.664 1.00 0.00 C ATOM 310 CG ARG A 22 8.080 -4.399 0.216 1.00 0.00 C ATOM 311 CD ARG A 22 8.948 -5.632 -0.044 1.00 0.00 C ATOM 312 NE ARG A 22 9.932 -5.196 -1.073 1.00 0.00 N ATOM 313 CZ ARG A 22 11.089 -5.793 -1.166 1.00 0.00 C ATOM 314 NH1 ARG A 22 11.247 -6.988 -0.668 1.00 0.00 N ATOM 315 NH2 ARG A 22 12.085 -5.193 -1.756 1.00 0.00 N ATOM 0 H ARG A 22 4.640 -3.715 0.015 1.00 0.00 H new ATOM 0 HA ARG A 22 6.530 -5.504 -1.412 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.160 -4.002 1.127 1.00 0.00 H new ATOM 0 HB3 ARG A 22 6.763 -5.622 1.418 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.009 -3.795 -0.688 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.539 -3.774 0.982 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.448 -5.962 0.866 1.00 0.00 H new ATOM 0 HD3 ARG A 22 8.348 -6.470 -0.400 1.00 0.00 H new ATOM 0 HE ARG A 22 9.702 -4.430 -1.706 1.00 0.00 H new ATOM 0 HH11 ARG A 22 10.467 -7.455 -0.206 1.00 0.00 H new ATOM 0 HH12 ARG A 22 12.151 -7.455 -0.740 1.00 0.00 H new ATOM 0 HH21 ARG A 22 11.960 -4.258 -2.144 1.00 0.00 H new ATOM 0 HH22 ARG A 22 12.990 -5.658 -1.829 1.00 0.00 H new ATOM 329 N SER A 23 5.711 -7.751 -0.812 1.00 0.00 N ATOM 330 CA SER A 23 5.121 -9.086 -0.543 1.00 0.00 C ATOM 331 C SER A 23 5.372 -9.501 0.911 1.00 0.00 C ATOM 332 O SER A 23 4.769 -10.429 1.413 1.00 0.00 O ATOM 333 CB SER A 23 5.839 -10.034 -1.502 1.00 0.00 C ATOM 334 OG SER A 23 5.862 -9.458 -2.802 1.00 0.00 O ATOM 0 H SER A 23 6.484 -7.746 -1.478 1.00 0.00 H new ATOM 0 HA SER A 23 4.041 -9.095 -0.689 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.856 -10.219 -1.156 1.00 0.00 H new ATOM 0 HB3 SER A 23 5.331 -10.998 -1.528 1.00 0.00 H new ATOM 0 HG SER A 23 6.324 -10.063 -3.420 1.00 0.00 H new ATOM 340 N ASP A 24 6.260 -8.826 1.590 1.00 0.00 N ATOM 341 CA ASP A 24 6.548 -9.193 3.007 1.00 0.00 C ATOM 342 C ASP A 24 5.454 -8.647 3.929 1.00 0.00 C ATOM 343 O ASP A 24 5.665 -7.710 4.673 1.00 0.00 O ATOM 344 CB ASP A 24 7.890 -8.532 3.326 1.00 0.00 C ATOM 345 CG ASP A 24 8.902 -9.603 3.738 1.00 0.00 C ATOM 346 OD1 ASP A 24 8.678 -10.757 3.413 1.00 0.00 O ATOM 347 OD2 ASP A 24 9.883 -9.250 4.371 1.00 0.00 O ATOM 0 H ASP A 24 6.797 -8.039 1.226 1.00 0.00 H new ATOM 0 HA ASP A 24 6.579 -10.273 3.152 1.00 0.00 H new ATOM 0 HB2 ASP A 24 8.255 -7.987 2.455 1.00 0.00 H new ATOM 0 HB3 ASP A 24 7.767 -7.805 4.128 1.00 0.00 H new ATOM 352 N GLY A 25 4.288 -9.230 3.885 1.00 0.00 N ATOM 353 CA GLY A 25 3.180 -8.750 4.758 1.00 0.00 C ATOM 354 C GLY A 25 2.107 -8.075 3.902 1.00 0.00 C ATOM 355 O GLY A 25 1.114 -7.590 4.407 1.00 0.00 O ATOM 0 H GLY A 25 4.054 -10.019 3.282 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.748 -9.587 5.307 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.565 -8.048 5.497 1.00 0.00 H new ATOM 359 N LYS A 26 2.295 -8.038 2.609 1.00 0.00 N ATOM 360 CA LYS A 26 1.279 -7.392 1.730 1.00 0.00 C ATOM 361 C LYS A 26 0.998 -5.966 2.215 1.00 0.00 C ATOM 362 O LYS A 26 -0.078 -5.666 2.694 1.00 0.00 O ATOM 363 CB LYS A 26 0.029 -8.262 1.865 1.00 0.00 C ATOM 364 CG LYS A 26 0.403 -9.734 1.676 1.00 0.00 C ATOM 365 CD LYS A 26 -0.337 -10.295 0.458 1.00 0.00 C ATOM 366 CE LYS A 26 -0.880 -11.688 0.783 1.00 0.00 C ATOM 367 NZ LYS A 26 -2.045 -11.868 -0.127 1.00 0.00 N ATOM 0 H LYS A 26 3.105 -8.426 2.126 1.00 0.00 H new ATOM 0 HA LYS A 26 1.612 -7.317 0.695 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -0.424 -8.115 2.845 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.713 -7.967 1.123 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.480 -9.832 1.538 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.143 -10.304 2.568 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.155 -9.631 0.179 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.337 -10.347 -0.397 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.125 -12.456 0.614 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.180 -11.761 1.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.472 -12.802 0.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.750 -11.127 0.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.727 -11.800 -1.115 1.00 0.00 H new ATOM 381 N TYR A 27 1.957 -5.087 2.103 1.00 0.00 N ATOM 382 CA TYR A 27 1.738 -3.685 2.570 1.00 0.00 C ATOM 383 C TYR A 27 2.424 -2.691 1.620 1.00 0.00 C ATOM 384 O TYR A 27 3.525 -2.915 1.167 1.00 0.00 O ATOM 385 CB TYR A 27 2.367 -3.643 3.965 1.00 0.00 C ATOM 386 CG TYR A 27 3.867 -3.508 3.851 1.00 0.00 C ATOM 387 CD1 TYR A 27 4.654 -4.643 3.622 1.00 0.00 C ATOM 388 CD2 TYR A 27 4.469 -2.251 3.974 1.00 0.00 C ATOM 389 CE1 TYR A 27 6.044 -4.521 3.514 1.00 0.00 C ATOM 390 CE2 TYR A 27 5.861 -2.129 3.866 1.00 0.00 C ATOM 391 CZ TYR A 27 6.648 -3.265 3.636 1.00 0.00 C ATOM 392 OH TYR A 27 8.019 -3.146 3.531 1.00 0.00 O ATOM 0 H TYR A 27 2.879 -5.276 1.710 1.00 0.00 H new ATOM 0 HA TYR A 27 0.684 -3.408 2.591 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.960 -2.805 4.531 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.116 -4.551 4.514 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.188 -5.613 3.529 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.862 -1.376 4.152 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.651 -5.397 3.336 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.327 -1.159 3.960 1.00 0.00 H new ATOM 0 HH TYR A 27 8.275 -2.206 3.639 1.00 0.00 H new ATOM 402 N CYS A 28 1.774 -1.600 1.307 1.00 0.00 N ATOM 403 CA CYS A 28 2.388 -0.606 0.375 1.00 0.00 C ATOM 404 C CYS A 28 3.324 0.359 1.112 1.00 0.00 C ATOM 405 O CYS A 28 2.942 1.011 2.061 1.00 0.00 O ATOM 406 CB CYS A 28 1.208 0.162 -0.216 1.00 0.00 C ATOM 407 SG CYS A 28 0.326 -0.896 -1.388 1.00 0.00 S ATOM 0 H CYS A 28 0.847 -1.354 1.655 1.00 0.00 H new ATOM 0 HA CYS A 28 2.994 -1.100 -0.384 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.535 0.483 0.579 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.561 1.063 -0.718 1.00 0.00 H new ATOM 412 N ALA A 29 4.543 0.466 0.656 1.00 0.00 N ATOM 413 CA ALA A 29 5.514 1.405 1.296 1.00 0.00 C ATOM 414 C ALA A 29 6.410 2.014 0.211 1.00 0.00 C ATOM 415 O ALA A 29 7.003 1.306 -0.578 1.00 0.00 O ATOM 416 CB ALA A 29 6.333 0.548 2.264 1.00 0.00 C ATOM 0 H ALA A 29 4.912 -0.059 -0.137 1.00 0.00 H new ATOM 0 HA ALA A 29 5.026 2.227 1.819 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.068 1.173 2.771 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.669 0.098 3.002 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.846 -0.238 1.710 1.00 0.00 H new ATOM 422 N TRP A 30 6.501 3.318 0.144 1.00 0.00 N ATOM 423 CA TRP A 30 7.343 3.943 -0.920 1.00 0.00 C ATOM 424 C TRP A 30 8.824 3.895 -0.550 1.00 0.00 C ATOM 425 O TRP A 30 9.190 3.548 0.555 1.00 0.00 O ATOM 426 CB TRP A 30 6.845 5.389 -1.045 1.00 0.00 C ATOM 427 CG TRP A 30 6.880 6.068 0.286 1.00 0.00 C ATOM 428 CD1 TRP A 30 7.945 6.094 1.115 1.00 0.00 C ATOM 429 CD2 TRP A 30 5.829 6.835 0.948 1.00 0.00 C ATOM 430 NE1 TRP A 30 7.618 6.813 2.244 1.00 0.00 N ATOM 431 CE2 TRP A 30 6.326 7.293 2.190 1.00 0.00 C ATOM 432 CE3 TRP A 30 4.508 7.173 0.598 1.00 0.00 C ATOM 433 CZ2 TRP A 30 5.544 8.058 3.055 1.00 0.00 C ATOM 434 CZ3 TRP A 30 3.717 7.943 1.466 1.00 0.00 C ATOM 435 CH2 TRP A 30 4.235 8.385 2.692 1.00 0.00 C ATOM 0 H TRP A 30 6.034 3.971 0.773 1.00 0.00 H new ATOM 0 HA TRP A 30 7.255 3.409 -1.866 1.00 0.00 H new ATOM 0 HB2 TRP A 30 7.466 5.934 -1.755 1.00 0.00 H new ATOM 0 HB3 TRP A 30 5.829 5.398 -1.438 1.00 0.00 H new ATOM 0 HD1 TRP A 30 8.900 5.627 0.924 1.00 0.00 H new ATOM 0 HE1 TRP A 30 8.254 6.971 3.025 1.00 0.00 H new ATOM 0 HE3 TRP A 30 4.100 6.838 -0.344 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 5.947 8.395 3.998 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 2.705 8.196 1.188 1.00 0.00 H new ATOM 0 HH2 TRP A 30 3.622 8.978 3.355 1.00 0.00 H new