USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 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 104:sc= 0.313 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.226 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -5.64! C(o=-5.6!,f=-6.2!) USER MOD Single : A 23 SER OG : rot 180:sc= 0.0185 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 -5.971 5.084 -3.710 1.00 0.00 N ATOM 18 CA CYS A 2 -4.852 4.157 -3.380 1.00 0.00 C ATOM 19 C CYS A 2 -4.629 4.106 -1.869 1.00 0.00 C ATOM 20 O CYS A 2 -5.394 4.652 -1.098 1.00 0.00 O ATOM 21 CB CYS A 2 -3.624 4.740 -4.077 1.00 0.00 C ATOM 22 SG CYS A 2 -3.445 6.489 -3.654 1.00 0.00 S ATOM 0 HA CYS A 2 -5.061 3.138 -3.707 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.731 4.192 -3.777 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.720 4.627 -5.157 1.00 0.00 H new ATOM 27 N ARG A 3 -3.584 3.455 -1.442 1.00 0.00 N ATOM 28 CA ARG A 3 -3.304 3.368 0.017 1.00 0.00 C ATOM 29 C ARG A 3 -1.877 3.839 0.305 1.00 0.00 C ATOM 30 O ARG A 3 -0.953 3.533 -0.423 1.00 0.00 O ATOM 31 CB ARG A 3 -3.463 1.890 0.366 1.00 0.00 C ATOM 32 CG ARG A 3 -4.177 1.761 1.711 1.00 0.00 C ATOM 33 CD ARG A 3 -5.227 0.653 1.630 1.00 0.00 C ATOM 34 NE ARG A 3 -6.524 1.333 1.898 1.00 0.00 N ATOM 35 CZ ARG A 3 -7.598 0.625 2.118 1.00 0.00 C ATOM 36 NH1 ARG A 3 -7.710 -0.065 3.220 1.00 0.00 N ATOM 37 NH2 ARG A 3 -8.560 0.607 1.236 1.00 0.00 N ATOM 0 H ARG A 3 -2.911 2.979 -2.042 1.00 0.00 H new ATOM 0 HA ARG A 3 -3.973 3.996 0.606 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -4.033 1.381 -0.411 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -2.486 1.409 0.413 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -3.456 1.536 2.497 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -4.651 2.706 1.975 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -5.225 0.178 0.649 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -5.033 -0.130 2.363 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.573 2.352 1.910 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -6.958 -0.051 3.909 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.549 -0.618 3.392 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -8.472 1.146 0.375 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -9.399 0.054 1.408 1.00 0.00 H new ATOM 51 N TYR A 4 -1.691 4.585 1.357 1.00 0.00 N ATOM 52 CA TYR A 4 -0.325 5.081 1.688 1.00 0.00 C ATOM 53 C TYR A 4 0.516 3.964 2.308 1.00 0.00 C ATOM 54 O TYR A 4 0.233 2.792 2.159 1.00 0.00 O ATOM 55 CB TYR A 4 -0.541 6.208 2.700 1.00 0.00 C ATOM 56 CG TYR A 4 -1.675 7.096 2.242 1.00 0.00 C ATOM 57 CD1 TYR A 4 -1.966 7.214 0.879 1.00 0.00 C ATOM 58 CD2 TYR A 4 -2.435 7.801 3.184 1.00 0.00 C ATOM 59 CE1 TYR A 4 -3.016 8.037 0.456 1.00 0.00 C ATOM 60 CE2 TYR A 4 -3.485 8.623 2.761 1.00 0.00 C ATOM 61 CZ TYR A 4 -3.776 8.742 1.396 1.00 0.00 C ATOM 62 OH TYR A 4 -4.811 9.554 0.979 1.00 0.00 O ATOM 0 H TYR A 4 -2.426 4.873 2.003 1.00 0.00 H new ATOM 0 HA TYR A 4 0.208 5.424 0.801 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -0.767 5.790 3.681 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.372 6.794 2.806 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -1.380 6.670 0.153 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -2.210 7.710 4.236 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -3.240 8.128 -0.597 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -4.072 9.166 3.487 1.00 0.00 H new ATOM 0 HH TYR A 4 -5.236 9.969 1.759 1.00 0.00 H new ATOM 72 N LEU A 5 1.557 4.333 2.996 1.00 0.00 N ATOM 73 CA LEU A 5 2.453 3.321 3.632 1.00 0.00 C ATOM 74 C LEU A 5 1.657 2.213 4.328 1.00 0.00 C ATOM 75 O LEU A 5 0.506 2.375 4.680 1.00 0.00 O ATOM 76 CB LEU A 5 3.262 4.107 4.664 1.00 0.00 C ATOM 77 CG LEU A 5 4.546 4.634 4.024 1.00 0.00 C ATOM 78 CD1 LEU A 5 4.319 6.063 3.530 1.00 0.00 C ATOM 79 CD2 LEU A 5 5.667 4.628 5.063 1.00 0.00 C ATOM 0 H LEU A 5 1.832 5.303 3.149 1.00 0.00 H new ATOM 0 HA LEU A 5 3.077 2.826 2.888 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.669 4.937 5.048 1.00 0.00 H new ATOM 0 HB3 LEU A 5 3.504 3.468 5.513 1.00 0.00 H new ATOM 0 HG LEU A 5 4.823 3.998 3.183 1.00 0.00 H new ATOM 0 HD11 LEU A 5 5.234 6.440 3.073 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.516 6.070 2.793 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.045 6.699 4.371 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.585 5.003 4.610 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.389 5.266 5.902 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.828 3.610 5.419 1.00 0.00 H new ATOM 91 N PHE A 6 2.295 1.091 4.534 1.00 0.00 N ATOM 92 CA PHE A 6 1.641 -0.061 5.216 1.00 0.00 C ATOM 93 C PHE A 6 0.155 -0.152 4.865 1.00 0.00 C ATOM 94 O PHE A 6 -0.666 -0.521 5.682 1.00 0.00 O ATOM 95 CB PHE A 6 1.860 0.208 6.703 1.00 0.00 C ATOM 96 CG PHE A 6 3.339 0.404 6.929 1.00 0.00 C ATOM 97 CD1 PHE A 6 4.230 -0.634 6.628 1.00 0.00 C ATOM 98 CD2 PHE A 6 3.823 1.623 7.416 1.00 0.00 C ATOM 99 CE1 PHE A 6 5.605 -0.452 6.811 1.00 0.00 C ATOM 100 CE2 PHE A 6 5.200 1.803 7.604 1.00 0.00 C ATOM 101 CZ PHE A 6 6.090 0.766 7.299 1.00 0.00 C ATOM 0 H PHE A 6 3.261 0.923 4.252 1.00 0.00 H new ATOM 0 HA PHE A 6 2.060 -1.019 4.907 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.306 1.093 7.016 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.491 -0.626 7.300 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.855 -1.575 6.254 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.136 2.424 7.647 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.292 -1.252 6.576 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.575 2.742 7.984 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.151 0.907 7.441 1.00 0.00 H new ATOM 111 N GLY A 7 -0.193 0.164 3.648 1.00 0.00 N ATOM 112 CA GLY A 7 -1.626 0.073 3.239 1.00 0.00 C ATOM 113 C GLY A 7 -1.969 -1.389 2.930 1.00 0.00 C ATOM 114 O GLY A 7 -1.218 -2.086 2.277 1.00 0.00 O ATOM 0 H GLY A 7 0.449 0.480 2.921 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.269 0.450 4.035 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.807 0.695 2.362 1.00 0.00 H new ATOM 118 N GLY A 8 -3.095 -1.864 3.396 1.00 0.00 N ATOM 119 CA GLY A 8 -3.478 -3.284 3.128 1.00 0.00 C ATOM 120 C GLY A 8 -3.532 -3.527 1.617 1.00 0.00 C ATOM 121 O GLY A 8 -4.525 -3.258 0.971 1.00 0.00 O ATOM 0 H GLY A 8 -3.766 -1.331 3.950 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.757 -3.959 3.589 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.448 -3.500 3.576 1.00 0.00 H new ATOM 125 N CYS A 9 -2.462 -4.012 1.047 1.00 0.00 N ATOM 126 CA CYS A 9 -2.438 -4.247 -0.423 1.00 0.00 C ATOM 127 C CYS A 9 -1.981 -5.658 -0.771 1.00 0.00 C ATOM 128 O CYS A 9 -1.309 -6.325 -0.010 1.00 0.00 O ATOM 129 CB CYS A 9 -1.423 -3.237 -0.922 1.00 0.00 C ATOM 130 SG CYS A 9 0.235 -3.727 -0.380 1.00 0.00 S ATOM 0 H CYS A 9 -1.602 -4.256 1.538 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.427 -4.141 -0.869 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.459 -3.177 -2.010 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.664 -2.245 -0.540 1.00 0.00 H new ATOM 135 N LYS A 10 -2.328 -6.092 -1.946 1.00 0.00 N ATOM 136 CA LYS A 10 -1.913 -7.438 -2.415 1.00 0.00 C ATOM 137 C LYS A 10 -1.092 -7.278 -3.695 1.00 0.00 C ATOM 138 O LYS A 10 -0.527 -8.223 -4.210 1.00 0.00 O ATOM 139 CB LYS A 10 -3.215 -8.190 -2.695 1.00 0.00 C ATOM 140 CG LYS A 10 -2.961 -9.698 -2.622 1.00 0.00 C ATOM 141 CD LYS A 10 -4.132 -10.379 -1.913 1.00 0.00 C ATOM 142 CE LYS A 10 -3.923 -11.896 -1.926 1.00 0.00 C ATOM 143 NZ LYS A 10 -4.872 -12.422 -0.906 1.00 0.00 N ATOM 0 H LYS A 10 -2.891 -5.562 -2.612 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.301 -7.973 -1.689 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.976 -7.903 -1.969 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.597 -7.922 -3.680 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.843 -10.107 -3.626 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.033 -9.896 -2.086 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.208 -10.020 -0.887 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.069 -10.126 -2.409 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.129 -12.315 -2.911 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.894 -12.155 -1.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.789 -13.457 -0.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.647 -12.011 0.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.844 -12.166 -1.172 1.00 0.00 H new ATOM 157 N THR A 11 -1.020 -6.075 -4.210 1.00 0.00 N ATOM 158 CA THR A 11 -0.230 -5.841 -5.457 1.00 0.00 C ATOM 159 C THR A 11 0.439 -4.465 -5.408 1.00 0.00 C ATOM 160 O THR A 11 0.028 -3.594 -4.672 1.00 0.00 O ATOM 161 CB THR A 11 -1.240 -5.899 -6.601 1.00 0.00 C ATOM 162 OG1 THR A 11 -2.495 -5.412 -6.150 1.00 0.00 O ATOM 163 CG2 THR A 11 -1.389 -7.343 -7.083 1.00 0.00 C ATOM 0 H THR A 11 -1.473 -5.248 -3.822 1.00 0.00 H new ATOM 0 HA THR A 11 0.561 -6.581 -5.580 1.00 0.00 H new ATOM 0 HB THR A 11 -0.888 -5.280 -7.427 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.641 -4.509 -6.501 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.110 -7.382 -7.899 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.425 -7.711 -7.433 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.738 -7.967 -6.260 1.00 0.00 H new ATOM 171 N THR A 12 1.465 -4.268 -6.189 1.00 0.00 N ATOM 172 CA THR A 12 2.169 -2.950 -6.187 1.00 0.00 C ATOM 173 C THR A 12 1.270 -1.850 -6.759 1.00 0.00 C ATOM 174 O THR A 12 1.276 -0.728 -6.292 1.00 0.00 O ATOM 175 CB THR A 12 3.397 -3.153 -7.079 1.00 0.00 C ATOM 176 OG1 THR A 12 3.261 -4.366 -7.806 1.00 0.00 O ATOM 177 CG2 THR A 12 4.655 -3.215 -6.210 1.00 0.00 C ATOM 0 H THR A 12 1.848 -4.962 -6.830 1.00 0.00 H new ATOM 0 HA THR A 12 2.439 -2.638 -5.178 1.00 0.00 H new ATOM 0 HB THR A 12 3.480 -2.320 -7.777 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.046 -4.494 -8.378 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.529 -3.360 -6.845 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.760 -2.283 -5.655 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.573 -4.047 -5.510 1.00 0.00 H new ATOM 185 N ALA A 13 0.498 -2.158 -7.764 1.00 0.00 N ATOM 186 CA ALA A 13 -0.395 -1.122 -8.361 1.00 0.00 C ATOM 187 C ALA A 13 -1.555 -0.800 -7.413 1.00 0.00 C ATOM 188 O ALA A 13 -2.404 0.016 -7.715 1.00 0.00 O ATOM 189 CB ALA A 13 -0.918 -1.746 -9.654 1.00 0.00 C ATOM 0 H ALA A 13 0.446 -3.080 -8.198 1.00 0.00 H new ATOM 0 HA ALA A 13 0.131 -0.185 -8.542 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -1.585 -1.043 -10.154 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.080 -1.980 -10.310 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.463 -2.661 -9.422 1.00 0.00 H new ATOM 195 N ASP A 14 -1.604 -1.433 -6.273 1.00 0.00 N ATOM 196 CA ASP A 14 -2.714 -1.160 -5.318 1.00 0.00 C ATOM 197 C ASP A 14 -2.373 0.029 -4.411 1.00 0.00 C ATOM 198 O ASP A 14 -3.198 0.485 -3.645 1.00 0.00 O ATOM 199 CB ASP A 14 -2.852 -2.440 -4.493 1.00 0.00 C ATOM 200 CG ASP A 14 -4.122 -3.185 -4.913 1.00 0.00 C ATOM 201 OD1 ASP A 14 -4.147 -3.692 -6.023 1.00 0.00 O ATOM 202 OD2 ASP A 14 -5.045 -3.237 -4.118 1.00 0.00 O ATOM 0 H ASP A 14 -0.924 -2.127 -5.962 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.639 -0.902 -5.834 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.979 -3.076 -4.640 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.894 -2.198 -3.431 1.00 0.00 H new ATOM 207 N CYS A 15 -1.169 0.540 -4.483 1.00 0.00 N ATOM 208 CA CYS A 15 -0.813 1.701 -3.609 1.00 0.00 C ATOM 209 C CYS A 15 -0.914 3.009 -4.390 1.00 0.00 C ATOM 210 O CYS A 15 -1.342 3.043 -5.527 1.00 0.00 O ATOM 211 CB CYS A 15 0.636 1.491 -3.153 1.00 0.00 C ATOM 212 SG CYS A 15 0.981 -0.267 -2.894 1.00 0.00 S ATOM 0 H CYS A 15 -0.427 0.210 -5.100 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.494 1.761 -2.760 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.319 1.894 -3.901 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.814 2.041 -2.229 1.00 0.00 H new ATOM 217 N CYS A 16 -0.516 4.087 -3.775 1.00 0.00 N ATOM 218 CA CYS A 16 -0.575 5.415 -4.454 1.00 0.00 C ATOM 219 C CYS A 16 0.565 5.536 -5.470 1.00 0.00 C ATOM 220 O CYS A 16 1.184 4.558 -5.841 1.00 0.00 O ATOM 221 CB CYS A 16 -0.412 6.440 -3.327 1.00 0.00 C ATOM 222 SG CYS A 16 -1.923 6.514 -2.324 1.00 0.00 S ATOM 0 H CYS A 16 -0.149 4.107 -2.823 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.504 5.563 -5.004 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.437 6.169 -2.699 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.197 7.423 -3.747 1.00 0.00 H new ATOM 227 N LYS A 17 0.840 6.725 -5.932 1.00 0.00 N ATOM 228 CA LYS A 17 1.936 6.900 -6.936 1.00 0.00 C ATOM 229 C LYS A 17 3.290 7.057 -6.245 1.00 0.00 C ATOM 230 O LYS A 17 4.126 7.837 -6.657 1.00 0.00 O ATOM 231 CB LYS A 17 1.574 8.170 -7.704 1.00 0.00 C ATOM 232 CG LYS A 17 2.298 8.174 -9.052 1.00 0.00 C ATOM 233 CD LYS A 17 1.998 9.482 -9.787 1.00 0.00 C ATOM 234 CE LYS A 17 1.069 9.202 -10.969 1.00 0.00 C ATOM 235 NZ LYS A 17 1.487 10.170 -12.021 1.00 0.00 N ATOM 0 H LYS A 17 0.357 7.582 -5.661 1.00 0.00 H new ATOM 0 HA LYS A 17 2.024 6.035 -7.593 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.496 8.220 -7.858 1.00 0.00 H new ATOM 0 HB3 LYS A 17 1.855 9.050 -7.126 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.372 8.067 -8.900 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.975 7.324 -9.653 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.533 10.195 -9.107 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.925 9.935 -10.139 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.169 8.174 -11.316 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.024 9.345 -10.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.895 10.041 -12.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.374 11.140 -11.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.484 10.006 -12.268 1.00 0.00 H new ATOM 249 N HIS A 18 3.512 6.303 -5.209 1.00 0.00 N ATOM 250 CA HIS A 18 4.815 6.372 -4.477 1.00 0.00 C ATOM 251 C HIS A 18 5.012 5.101 -3.649 1.00 0.00 C ATOM 252 O HIS A 18 6.113 4.620 -3.483 1.00 0.00 O ATOM 253 CB HIS A 18 4.718 7.580 -3.537 1.00 0.00 C ATOM 254 CG HIS A 18 4.276 8.799 -4.299 1.00 0.00 C ATOM 255 ND1 HIS A 18 5.152 9.552 -5.066 1.00 0.00 N ATOM 256 CD2 HIS A 18 3.052 9.411 -4.422 1.00 0.00 C ATOM 257 CE1 HIS A 18 4.450 10.563 -5.611 1.00 0.00 C ATOM 258 NE2 HIS A 18 3.165 10.524 -5.251 1.00 0.00 N ATOM 0 H HIS A 18 2.843 5.633 -4.830 1.00 0.00 H new ATOM 0 HA HIS A 18 5.652 6.465 -5.168 1.00 0.00 H new ATOM 0 HB2 HIS A 18 4.012 7.369 -2.734 1.00 0.00 H new ATOM 0 HB3 HIS A 18 5.686 7.765 -3.070 1.00 0.00 H new ATOM 0 HD2 HIS A 18 2.140 9.079 -3.948 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.875 11.314 -6.260 1.00 0.00 H new ATOM 0 HE2 HIS A 18 2.425 11.171 -5.524 1.00 0.00 H new ATOM 266 N LEU A 19 3.946 4.567 -3.117 1.00 0.00 N ATOM 267 CA LEU A 19 4.060 3.345 -2.276 1.00 0.00 C ATOM 268 C LEU A 19 4.238 2.103 -3.151 1.00 0.00 C ATOM 269 O LEU A 19 3.786 2.047 -4.278 1.00 0.00 O ATOM 270 CB LEU A 19 2.728 3.261 -1.526 1.00 0.00 C ATOM 271 CG LEU A 19 2.709 4.228 -0.334 1.00 0.00 C ATOM 272 CD1 LEU A 19 4.020 4.136 0.441 1.00 0.00 C ATOM 273 CD2 LEU A 19 2.511 5.662 -0.828 1.00 0.00 C ATOM 0 H LEU A 19 2.998 4.927 -3.230 1.00 0.00 H new ATOM 0 HA LEU A 19 4.919 3.392 -1.606 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.908 3.498 -2.205 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.567 2.242 -1.175 1.00 0.00 H new ATOM 0 HG LEU A 19 1.884 3.953 0.323 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.994 4.827 1.284 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.154 3.119 0.809 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.850 4.396 -0.216 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.499 6.342 0.024 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.328 5.933 -1.496 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.565 5.735 -1.364 1.00 0.00 H new ATOM 285 N ALA A 20 4.892 1.105 -2.628 1.00 0.00 N ATOM 286 CA ALA A 20 5.109 -0.147 -3.403 1.00 0.00 C ATOM 287 C ALA A 20 4.670 -1.346 -2.563 1.00 0.00 C ATOM 288 O ALA A 20 5.344 -1.746 -1.633 1.00 0.00 O ATOM 289 CB ALA A 20 6.614 -0.196 -3.669 1.00 0.00 C ATOM 0 H ALA A 20 5.289 1.103 -1.688 1.00 0.00 H new ATOM 0 HA ALA A 20 4.538 -0.173 -4.331 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.854 -1.094 -4.238 1.00 0.00 H new ATOM 0 HB2 ALA A 20 6.912 0.685 -4.238 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.151 -0.213 -2.720 1.00 0.00 H new ATOM 295 N CYS A 21 3.539 -1.911 -2.872 1.00 0.00 N ATOM 296 CA CYS A 21 3.047 -3.075 -2.087 1.00 0.00 C ATOM 297 C CYS A 21 4.154 -4.119 -1.928 1.00 0.00 C ATOM 298 O CYS A 21 4.471 -4.849 -2.846 1.00 0.00 O ATOM 299 CB CYS A 21 1.888 -3.632 -2.907 1.00 0.00 C ATOM 300 SG CYS A 21 0.960 -4.825 -1.911 1.00 0.00 S ATOM 0 H CYS A 21 2.932 -1.616 -3.637 1.00 0.00 H new ATOM 0 HA CYS A 21 2.738 -2.797 -1.079 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.233 -2.822 -3.227 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.265 -4.112 -3.810 1.00 0.00 H new ATOM 305 N ARG A 22 4.741 -4.196 -0.766 1.00 0.00 N ATOM 306 CA ARG A 22 5.824 -5.191 -0.539 1.00 0.00 C ATOM 307 C ARG A 22 5.222 -6.554 -0.183 1.00 0.00 C ATOM 308 O ARG A 22 4.387 -6.664 0.696 1.00 0.00 O ATOM 309 CB ARG A 22 6.631 -4.636 0.635 1.00 0.00 C ATOM 310 CG ARG A 22 7.492 -3.466 0.154 1.00 0.00 C ATOM 311 CD ARG A 22 8.739 -4.004 -0.552 1.00 0.00 C ATOM 312 NE ARG A 22 9.473 -4.770 0.493 1.00 0.00 N ATOM 313 CZ ARG A 22 10.655 -5.260 0.235 1.00 0.00 C ATOM 314 NH1 ARG A 22 10.781 -6.252 -0.604 1.00 0.00 N ATOM 315 NH2 ARG A 22 11.711 -4.757 0.815 1.00 0.00 N ATOM 0 H ARG A 22 4.516 -3.610 0.038 1.00 0.00 H new ATOM 0 HA ARG A 22 6.443 -5.339 -1.424 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.960 -4.306 1.428 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.263 -5.417 1.057 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.920 -2.836 -0.527 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.781 -2.842 1.000 1.00 0.00 H new ATOM 0 HD2 ARG A 22 8.471 -4.642 -1.394 1.00 0.00 H new ATOM 0 HD3 ARG A 22 9.349 -3.192 -0.948 1.00 0.00 H new ATOM 0 HE ARG A 22 9.052 -4.912 1.411 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.956 -6.644 -1.058 1.00 0.00 H new ATOM 0 HH12 ARG A 22 11.705 -6.635 -0.806 1.00 0.00 H new ATOM 0 HH21 ARG A 22 11.612 -3.981 1.470 1.00 0.00 H new ATOM 0 HH22 ARG A 22 12.635 -5.140 0.613 1.00 0.00 H new ATOM 329 N SER A 23 5.637 -7.590 -0.864 1.00 0.00 N ATOM 330 CA SER A 23 5.095 -8.944 -0.579 1.00 0.00 C ATOM 331 C SER A 23 5.439 -9.372 0.851 1.00 0.00 C ATOM 332 O SER A 23 4.937 -10.360 1.349 1.00 0.00 O ATOM 333 CB SER A 23 5.775 -9.864 -1.594 1.00 0.00 C ATOM 334 OG SER A 23 5.724 -9.262 -2.880 1.00 0.00 O ATOM 0 H SER A 23 6.332 -7.552 -1.609 1.00 0.00 H new ATOM 0 HA SER A 23 4.009 -8.976 -0.661 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.810 -10.042 -1.304 1.00 0.00 H new ATOM 0 HB3 SER A 23 5.278 -10.834 -1.614 1.00 0.00 H new ATOM 0 HG SER A 23 6.160 -9.848 -3.533 1.00 0.00 H new ATOM 340 N ASP A 24 6.290 -8.639 1.515 1.00 0.00 N ATOM 341 CA ASP A 24 6.660 -9.009 2.912 1.00 0.00 C ATOM 342 C ASP A 24 5.563 -8.558 3.878 1.00 0.00 C ATOM 343 O ASP A 24 5.793 -7.771 4.774 1.00 0.00 O ATOM 344 CB ASP A 24 7.963 -8.260 3.191 1.00 0.00 C ATOM 345 CG ASP A 24 9.139 -9.042 2.604 1.00 0.00 C ATOM 346 OD1 ASP A 24 9.162 -9.222 1.397 1.00 0.00 O ATOM 347 OD2 ASP A 24 9.998 -9.448 3.369 1.00 0.00 O ATOM 0 H ASP A 24 6.745 -7.801 1.152 1.00 0.00 H new ATOM 0 HA ASP A 24 6.777 -10.085 3.040 1.00 0.00 H new ATOM 0 HB2 ASP A 24 7.922 -7.262 2.754 1.00 0.00 H new ATOM 0 HB3 ASP A 24 8.098 -8.132 4.265 1.00 0.00 H new ATOM 352 N GLY A 25 4.368 -9.048 3.695 1.00 0.00 N ATOM 353 CA GLY A 25 3.249 -8.647 4.592 1.00 0.00 C ATOM 354 C GLY A 25 2.159 -7.961 3.767 1.00 0.00 C ATOM 355 O GLY A 25 1.217 -7.409 4.301 1.00 0.00 O ATOM 0 H GLY A 25 4.118 -9.711 2.961 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.841 -9.523 5.097 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.613 -7.972 5.367 1.00 0.00 H new ATOM 359 N LYS A 26 2.282 -7.988 2.467 1.00 0.00 N ATOM 360 CA LYS A 26 1.255 -7.334 1.606 1.00 0.00 C ATOM 361 C LYS A 26 0.960 -5.923 2.121 1.00 0.00 C ATOM 362 O LYS A 26 -0.165 -5.590 2.437 1.00 0.00 O ATOM 363 CB LYS A 26 0.015 -8.220 1.722 1.00 0.00 C ATOM 364 CG LYS A 26 -0.004 -9.230 0.572 1.00 0.00 C ATOM 365 CD LYS A 26 -0.374 -10.614 1.111 1.00 0.00 C ATOM 366 CE LYS A 26 0.365 -11.690 0.311 1.00 0.00 C ATOM 367 NZ LYS A 26 -0.301 -12.970 0.681 1.00 0.00 N ATOM 0 H LYS A 26 3.049 -8.435 1.964 1.00 0.00 H new ATOM 0 HA LYS A 26 1.584 -7.233 0.572 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.017 -8.743 2.678 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.886 -7.607 1.696 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.723 -8.920 -0.186 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.973 -9.266 0.090 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.112 -10.687 2.166 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.451 -10.768 1.039 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.294 -11.504 -0.761 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.426 -11.710 0.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.151 -13.756 0.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.212 -13.124 1.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.308 -12.924 0.424 1.00 0.00 H new ATOM 381 N TYR A 27 1.962 -5.091 2.211 1.00 0.00 N ATOM 382 CA TYR A 27 1.731 -3.705 2.709 1.00 0.00 C ATOM 383 C TYR A 27 2.382 -2.686 1.767 1.00 0.00 C ATOM 384 O TYR A 27 3.484 -2.875 1.298 1.00 0.00 O ATOM 385 CB TYR A 27 2.383 -3.671 4.093 1.00 0.00 C ATOM 386 CG TYR A 27 3.885 -3.687 3.953 1.00 0.00 C ATOM 387 CD1 TYR A 27 4.585 -2.486 3.785 1.00 0.00 C ATOM 388 CD2 TYR A 27 4.580 -4.902 3.997 1.00 0.00 C ATOM 389 CE1 TYR A 27 5.980 -2.500 3.661 1.00 0.00 C ATOM 390 CE2 TYR A 27 5.974 -4.916 3.875 1.00 0.00 C ATOM 391 CZ TYR A 27 6.674 -3.716 3.707 1.00 0.00 C ATOM 392 OH TYR A 27 8.049 -3.730 3.589 1.00 0.00 O ATOM 0 H TYR A 27 2.927 -5.310 1.962 1.00 0.00 H new ATOM 0 HA TYR A 27 0.672 -3.450 2.756 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.069 -2.777 4.631 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.055 -4.528 4.681 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.049 -1.549 3.751 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.040 -5.828 4.125 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.520 -1.574 3.530 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.510 -5.853 3.911 1.00 0.00 H new ATOM 0 HH TYR A 27 8.373 -4.653 3.643 1.00 0.00 H new ATOM 402 N CYS A 28 1.695 -1.614 1.472 1.00 0.00 N ATOM 403 CA CYS A 28 2.258 -0.589 0.541 1.00 0.00 C ATOM 404 C CYS A 28 3.285 0.308 1.243 1.00 0.00 C ATOM 405 O CYS A 28 3.006 0.915 2.253 1.00 0.00 O ATOM 406 CB CYS A 28 1.051 0.240 0.100 1.00 0.00 C ATOM 407 SG CYS A 28 0.095 -0.681 -1.129 1.00 0.00 S ATOM 0 H CYS A 28 0.766 -1.403 1.836 1.00 0.00 H new ATOM 0 HA CYS A 28 2.781 -1.054 -0.294 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.425 0.475 0.961 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.384 1.189 -0.320 1.00 0.00 H new ATOM 412 N ALA A 29 4.464 0.411 0.693 1.00 0.00 N ATOM 413 CA ALA A 29 5.517 1.286 1.296 1.00 0.00 C ATOM 414 C ALA A 29 6.409 1.822 0.174 1.00 0.00 C ATOM 415 O ALA A 29 6.875 1.073 -0.661 1.00 0.00 O ATOM 416 CB ALA A 29 6.307 0.380 2.243 1.00 0.00 C ATOM 0 H ALA A 29 4.748 -0.077 -0.156 1.00 0.00 H new ATOM 0 HA ALA A 29 5.108 2.142 1.832 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.099 0.956 2.722 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.639 -0.021 3.005 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.747 -0.441 1.678 1.00 0.00 H new ATOM 422 N TRP A 30 6.637 3.108 0.121 1.00 0.00 N ATOM 423 CA TRP A 30 7.478 3.650 -0.982 1.00 0.00 C ATOM 424 C TRP A 30 8.962 3.528 -0.647 1.00 0.00 C ATOM 425 O TRP A 30 9.340 3.239 0.471 1.00 0.00 O ATOM 426 CB TRP A 30 7.054 5.116 -1.159 1.00 0.00 C ATOM 427 CG TRP A 30 7.203 5.877 0.118 1.00 0.00 C ATOM 428 CD1 TRP A 30 8.295 5.869 0.907 1.00 0.00 C ATOM 429 CD2 TRP A 30 6.249 6.781 0.751 1.00 0.00 C ATOM 430 NE1 TRP A 30 8.070 6.686 1.994 1.00 0.00 N ATOM 431 CE2 TRP A 30 6.824 7.276 1.943 1.00 0.00 C ATOM 432 CE3 TRP A 30 4.953 7.208 0.413 1.00 0.00 C ATOM 433 CZ2 TRP A 30 6.140 8.167 2.772 1.00 0.00 C ATOM 434 CZ3 TRP A 30 4.260 8.105 1.243 1.00 0.00 C ATOM 435 CH2 TRP A 30 4.852 8.583 2.421 1.00 0.00 C ATOM 0 H TRP A 30 6.282 3.797 0.784 1.00 0.00 H new ATOM 0 HA TRP A 30 7.334 3.091 -1.907 1.00 0.00 H new ATOM 0 HB2 TRP A 30 7.660 5.582 -1.936 1.00 0.00 H new ATOM 0 HB3 TRP A 30 6.018 5.160 -1.493 1.00 0.00 H new ATOM 0 HD1 TRP A 30 9.201 5.312 0.718 1.00 0.00 H new ATOM 0 HE1 TRP A 30 8.743 6.836 2.745 1.00 0.00 H new ATOM 0 HE3 TRP A 30 4.487 6.844 -0.491 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 6.602 8.532 3.677 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 3.266 8.428 0.972 1.00 0.00 H new ATOM 0 HH2 TRP A 30 4.314 9.271 3.056 1.00 0.00 H new