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 Set 1.1: A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 18 HIS : no HE2:sc= -12.3! C(o=-12!,f=-16!) 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 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.187 USER MOD Single : A 23 SER OG : rot 180:sc= 0 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 -5.965 5.366 -3.814 1.00 0.00 N ATOM 18 CA CYS A 2 -4.874 4.382 -3.557 1.00 0.00 C ATOM 19 C CYS A 2 -4.606 4.261 -2.058 1.00 0.00 C ATOM 20 O CYS A 2 -5.274 4.868 -1.243 1.00 0.00 O ATOM 21 CB CYS A 2 -3.646 4.943 -4.270 1.00 0.00 C ATOM 22 SG CYS A 2 -3.467 6.703 -3.887 1.00 0.00 S ATOM 0 HA CYS A 2 -5.135 3.386 -3.916 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.753 4.401 -3.958 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.744 4.804 -5.347 1.00 0.00 H new ATOM 27 N ARG A 3 -3.630 3.480 -1.689 1.00 0.00 N ATOM 28 CA ARG A 3 -3.308 3.315 -0.244 1.00 0.00 C ATOM 29 C ARG A 3 -1.916 3.879 0.051 1.00 0.00 C ATOM 30 O ARG A 3 -1.050 3.895 -0.800 1.00 0.00 O ATOM 31 CB ARG A 3 -3.337 1.806 -0.003 1.00 0.00 C ATOM 32 CG ARG A 3 -4.360 1.485 1.086 1.00 0.00 C ATOM 33 CD ARG A 3 -5.709 2.106 0.721 1.00 0.00 C ATOM 34 NE ARG A 3 -6.083 2.931 1.903 1.00 0.00 N ATOM 35 CZ ARG A 3 -7.341 3.144 2.180 1.00 0.00 C ATOM 36 NH1 ARG A 3 -8.135 3.636 1.269 1.00 0.00 N ATOM 37 NH2 ARG A 3 -7.804 2.865 3.368 1.00 0.00 N ATOM 0 H ARG A 3 -3.040 2.947 -2.328 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.010 3.844 0.401 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -3.595 1.284 -0.925 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -2.349 1.455 0.296 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -4.463 0.405 1.196 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -4.018 1.872 2.046 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -5.632 2.717 -0.179 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -6.457 1.338 0.523 1.00 0.00 H new ATOM 0 HE ARG A 3 -5.356 3.330 2.497 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -7.773 3.854 0.341 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.118 3.802 1.485 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.183 2.481 4.080 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -8.787 3.031 3.584 1.00 0.00 H new ATOM 51 N TYR A 4 -1.697 4.345 1.249 1.00 0.00 N ATOM 52 CA TYR A 4 -0.363 4.913 1.593 1.00 0.00 C ATOM 53 C TYR A 4 0.510 3.858 2.281 1.00 0.00 C ATOM 54 O TYR A 4 0.246 2.674 2.215 1.00 0.00 O ATOM 55 CB TYR A 4 -0.660 6.069 2.549 1.00 0.00 C ATOM 56 CG TYR A 4 -1.150 7.258 1.757 1.00 0.00 C ATOM 57 CD1 TYR A 4 -2.388 7.202 1.107 1.00 0.00 C ATOM 58 CD2 TYR A 4 -0.364 8.413 1.670 1.00 0.00 C ATOM 59 CE1 TYR A 4 -2.843 8.302 0.371 1.00 0.00 C ATOM 60 CE2 TYR A 4 -0.818 9.513 0.933 1.00 0.00 C ATOM 61 CZ TYR A 4 -2.057 9.457 0.283 1.00 0.00 C ATOM 62 OH TYR A 4 -2.505 10.542 -0.443 1.00 0.00 O ATOM 0 H TYR A 4 -2.383 4.357 2.004 1.00 0.00 H new ATOM 0 HA TYR A 4 0.182 5.242 0.708 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -1.412 5.769 3.279 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.238 6.334 3.107 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -2.993 6.310 1.173 1.00 0.00 H new ATOM 0 HD2 TYR A 4 0.592 8.455 2.171 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -3.800 8.260 -0.129 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -0.213 10.405 0.866 1.00 0.00 H new ATOM 0 HH TYR A 4 -1.840 11.261 -0.401 1.00 0.00 H new ATOM 72 N LEU A 5 1.552 4.290 2.928 1.00 0.00 N ATOM 73 CA LEU A 5 2.467 3.335 3.618 1.00 0.00 C ATOM 74 C LEU A 5 1.696 2.264 4.393 1.00 0.00 C ATOM 75 O LEU A 5 0.645 2.513 4.951 1.00 0.00 O ATOM 76 CB LEU A 5 3.282 4.193 4.585 1.00 0.00 C ATOM 77 CG LEU A 5 4.556 4.675 3.896 1.00 0.00 C ATOM 78 CD1 LEU A 5 5.234 5.737 4.763 1.00 0.00 C ATOM 79 CD2 LEU A 5 5.508 3.493 3.702 1.00 0.00 C ATOM 0 H LEU A 5 1.814 5.272 3.011 1.00 0.00 H new ATOM 0 HA LEU A 5 3.088 2.801 2.898 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.691 5.047 4.916 1.00 0.00 H new ATOM 0 HB3 LEU A 5 3.534 3.616 5.475 1.00 0.00 H new ATOM 0 HG LEU A 5 4.305 5.104 2.926 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.144 6.081 4.271 1.00 0.00 H new ATOM 0 HD12 LEU A 5 4.556 6.579 4.903 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.486 5.308 5.733 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.418 3.836 3.210 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.759 3.065 4.672 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.026 2.735 3.085 1.00 0.00 H new ATOM 91 N PHE A 6 2.243 1.081 4.451 1.00 0.00 N ATOM 92 CA PHE A 6 1.591 -0.022 5.211 1.00 0.00 C ATOM 93 C PHE A 6 0.110 -0.149 4.850 1.00 0.00 C ATOM 94 O PHE A 6 -0.699 -0.576 5.649 1.00 0.00 O ATOM 95 CB PHE A 6 1.779 0.374 6.676 1.00 0.00 C ATOM 96 CG PHE A 6 3.231 0.732 6.881 1.00 0.00 C ATOM 97 CD1 PHE A 6 4.224 -0.049 6.278 1.00 0.00 C ATOM 98 CD2 PHE A 6 3.586 1.847 7.650 1.00 0.00 C ATOM 99 CE1 PHE A 6 5.571 0.282 6.443 1.00 0.00 C ATOM 100 CE2 PHE A 6 4.938 2.176 7.818 1.00 0.00 C ATOM 101 CZ PHE A 6 5.930 1.393 7.212 1.00 0.00 C ATOM 0 H PHE A 6 3.122 0.829 4.000 1.00 0.00 H new ATOM 0 HA PHE A 6 2.024 -0.996 4.986 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.139 1.220 6.927 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.493 -0.448 7.332 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.948 -0.908 5.685 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.820 2.452 8.112 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.336 -0.321 5.976 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.215 3.033 8.414 1.00 0.00 H new ATOM 0 HZ PHE A 6 6.972 1.648 7.339 1.00 0.00 H new ATOM 111 N GLY A 7 -0.249 0.200 3.646 1.00 0.00 N ATOM 112 CA GLY A 7 -1.678 0.075 3.235 1.00 0.00 C ATOM 113 C GLY A 7 -1.967 -1.382 2.857 1.00 0.00 C ATOM 114 O GLY A 7 -1.384 -1.918 1.935 1.00 0.00 O ATOM 0 H GLY A 7 0.381 0.565 2.931 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.332 0.389 4.049 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.884 0.731 2.389 1.00 0.00 H new ATOM 118 N GLY A 8 -2.858 -2.030 3.564 1.00 0.00 N ATOM 119 CA GLY A 8 -3.181 -3.455 3.246 1.00 0.00 C ATOM 120 C GLY A 8 -3.272 -3.639 1.731 1.00 0.00 C ATOM 121 O GLY A 8 -4.274 -3.330 1.117 1.00 0.00 O ATOM 0 H GLY A 8 -3.376 -1.634 4.348 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.414 -4.112 3.656 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.125 -3.737 3.713 1.00 0.00 H new ATOM 125 N CYS A 9 -2.225 -4.121 1.117 1.00 0.00 N ATOM 126 CA CYS A 9 -2.242 -4.302 -0.361 1.00 0.00 C ATOM 127 C CYS A 9 -1.892 -5.729 -0.765 1.00 0.00 C ATOM 128 O CYS A 9 -1.238 -6.462 -0.049 1.00 0.00 O ATOM 129 CB CYS A 9 -1.177 -3.341 -0.860 1.00 0.00 C ATOM 130 SG CYS A 9 0.471 -3.963 -0.429 1.00 0.00 S ATOM 0 H CYS A 9 -1.358 -4.397 1.577 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.230 -4.111 -0.779 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.259 -3.223 -1.941 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.329 -2.356 -0.420 1.00 0.00 H new ATOM 135 N LYS A 10 -2.304 -6.101 -1.938 1.00 0.00 N ATOM 136 CA LYS A 10 -1.995 -7.454 -2.462 1.00 0.00 C ATOM 137 C LYS A 10 -1.101 -7.301 -3.694 1.00 0.00 C ATOM 138 O LYS A 10 -0.619 -8.264 -4.253 1.00 0.00 O ATOM 139 CB LYS A 10 -3.347 -8.057 -2.845 1.00 0.00 C ATOM 140 CG LYS A 10 -3.170 -9.537 -3.185 1.00 0.00 C ATOM 141 CD LYS A 10 -3.838 -9.834 -4.529 1.00 0.00 C ATOM 142 CE LYS A 10 -4.393 -11.259 -4.519 1.00 0.00 C ATOM 143 NZ LYS A 10 -3.489 -12.028 -5.418 1.00 0.00 N ATOM 0 H LYS A 10 -2.852 -5.514 -2.568 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.475 -8.086 -1.743 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.053 -7.944 -2.022 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.765 -7.525 -3.699 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.110 -9.787 -3.230 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.610 -10.156 -2.403 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.641 -9.121 -4.713 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.117 -9.719 -5.339 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.396 -11.675 -3.511 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.422 -11.285 -4.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.805 -13.018 -5.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.512 -11.613 -6.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.518 -11.991 -5.048 1.00 0.00 H new ATOM 157 N THR A 11 -0.878 -6.080 -4.112 1.00 0.00 N ATOM 158 CA THR A 11 -0.013 -5.841 -5.305 1.00 0.00 C ATOM 159 C THR A 11 0.521 -4.404 -5.291 1.00 0.00 C ATOM 160 O THR A 11 -0.009 -3.542 -4.618 1.00 0.00 O ATOM 161 CB THR A 11 -0.922 -6.067 -6.514 1.00 0.00 C ATOM 162 OG1 THR A 11 -2.203 -5.511 -6.253 1.00 0.00 O ATOM 163 CG2 THR A 11 -1.059 -7.567 -6.776 1.00 0.00 C ATOM 0 H THR A 11 -1.258 -5.239 -3.678 1.00 0.00 H new ATOM 0 HA THR A 11 0.854 -6.502 -5.324 1.00 0.00 H new ATOM 0 HB THR A 11 -0.489 -5.585 -7.390 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.786 -5.654 -7.028 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.707 -7.728 -7.638 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.076 -7.993 -6.977 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.492 -8.051 -5.901 1.00 0.00 H new ATOM 171 N THR A 12 1.571 -4.146 -6.020 1.00 0.00 N ATOM 172 CA THR A 12 2.153 -2.769 -6.044 1.00 0.00 C ATOM 173 C THR A 12 1.170 -1.771 -6.666 1.00 0.00 C ATOM 174 O THR A 12 1.124 -0.615 -6.292 1.00 0.00 O ATOM 175 CB THR A 12 3.411 -2.885 -6.909 1.00 0.00 C ATOM 176 OG1 THR A 12 3.719 -4.256 -7.122 1.00 0.00 O ATOM 177 CG2 THR A 12 4.582 -2.202 -6.202 1.00 0.00 C ATOM 0 H THR A 12 2.054 -4.829 -6.603 1.00 0.00 H new ATOM 0 HA THR A 12 2.373 -2.406 -5.040 1.00 0.00 H new ATOM 0 HB THR A 12 3.235 -2.401 -7.870 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.523 -4.328 -7.677 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.477 -2.285 -6.818 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.347 -1.150 -6.043 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.758 -2.684 -5.240 1.00 0.00 H new ATOM 185 N ALA A 13 0.388 -2.202 -7.616 1.00 0.00 N ATOM 186 CA ALA A 13 -0.580 -1.272 -8.264 1.00 0.00 C ATOM 187 C ALA A 13 -1.708 -0.899 -7.295 1.00 0.00 C ATOM 188 O ALA A 13 -2.582 -0.119 -7.619 1.00 0.00 O ATOM 189 CB ALA A 13 -1.136 -2.052 -9.456 1.00 0.00 C ATOM 0 H ALA A 13 0.377 -3.158 -7.972 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.108 -0.337 -8.566 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -1.859 -1.435 -9.989 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.321 -2.318 -10.129 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.625 -2.959 -9.101 1.00 0.00 H new ATOM 195 N ASP A 14 -1.701 -1.450 -6.113 1.00 0.00 N ATOM 196 CA ASP A 14 -2.778 -1.126 -5.135 1.00 0.00 C ATOM 197 C ASP A 14 -2.365 0.046 -4.240 1.00 0.00 C ATOM 198 O ASP A 14 -3.046 0.374 -3.288 1.00 0.00 O ATOM 199 CB ASP A 14 -2.952 -2.396 -4.302 1.00 0.00 C ATOM 200 CG ASP A 14 -4.352 -2.419 -3.686 1.00 0.00 C ATOM 201 OD1 ASP A 14 -5.266 -1.924 -4.323 1.00 0.00 O ATOM 202 OD2 ASP A 14 -4.485 -2.932 -2.587 1.00 0.00 O ATOM 0 H ASP A 14 -0.997 -2.110 -5.782 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.701 -0.829 -5.632 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.805 -3.276 -4.928 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.197 -2.434 -3.516 1.00 0.00 H new ATOM 207 N CYS A 15 -1.259 0.682 -4.524 1.00 0.00 N ATOM 208 CA CYS A 15 -0.834 1.827 -3.662 1.00 0.00 C ATOM 209 C CYS A 15 -0.922 3.136 -4.445 1.00 0.00 C ATOM 210 O CYS A 15 -1.306 3.163 -5.599 1.00 0.00 O ATOM 211 CB CYS A 15 0.631 1.578 -3.268 1.00 0.00 C ATOM 212 SG CYS A 15 1.019 -0.195 -3.238 1.00 0.00 S ATOM 0 H CYS A 15 -0.639 0.464 -5.304 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.477 1.902 -2.785 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.290 2.084 -3.974 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.823 2.010 -2.286 1.00 0.00 H new ATOM 217 N CYS A 16 -0.555 4.221 -3.823 1.00 0.00 N ATOM 218 CA CYS A 16 -0.594 5.543 -4.514 1.00 0.00 C ATOM 219 C CYS A 16 0.579 5.650 -5.495 1.00 0.00 C ATOM 220 O CYS A 16 1.241 4.676 -5.791 1.00 0.00 O ATOM 221 CB CYS A 16 -0.462 6.585 -3.395 1.00 0.00 C ATOM 222 SG CYS A 16 -2.020 6.736 -2.479 1.00 0.00 S ATOM 0 H CYS A 16 -0.227 4.250 -2.858 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.509 5.686 -5.090 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.340 6.297 -2.715 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.188 7.551 -3.820 1.00 0.00 H new ATOM 227 N LYS A 17 0.838 6.823 -6.006 1.00 0.00 N ATOM 228 CA LYS A 17 1.966 6.979 -6.974 1.00 0.00 C ATOM 229 C LYS A 17 3.289 7.208 -6.235 1.00 0.00 C ATOM 230 O LYS A 17 4.094 8.035 -6.614 1.00 0.00 O ATOM 231 CB LYS A 17 1.600 8.195 -7.826 1.00 0.00 C ATOM 232 CG LYS A 17 1.506 9.433 -6.936 1.00 0.00 C ATOM 233 CD LYS A 17 0.275 10.253 -7.320 1.00 0.00 C ATOM 234 CE LYS A 17 0.186 11.488 -6.420 1.00 0.00 C ATOM 235 NZ LYS A 17 1.000 12.528 -7.110 1.00 0.00 N ATOM 0 H LYS A 17 0.321 7.677 -5.798 1.00 0.00 H new ATOM 0 HA LYS A 17 2.105 6.086 -7.583 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.351 8.348 -8.601 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.650 8.025 -8.332 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.445 9.136 -5.889 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.406 10.039 -7.043 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.337 10.555 -8.365 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.626 9.648 -7.216 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.847 11.813 -6.297 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.575 11.279 -5.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.987 13.406 -6.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.980 12.194 -7.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.602 12.711 -8.053 1.00 0.00 H new ATOM 249 N HIS A 18 3.516 6.458 -5.197 1.00 0.00 N ATOM 250 CA HIS A 18 4.792 6.589 -4.419 1.00 0.00 C ATOM 251 C HIS A 18 5.044 5.324 -3.596 1.00 0.00 C ATOM 252 O HIS A 18 6.171 4.954 -3.338 1.00 0.00 O ATOM 253 CB HIS A 18 4.597 7.775 -3.470 1.00 0.00 C ATOM 254 CG HIS A 18 4.192 8.998 -4.245 1.00 0.00 C ATOM 255 ND1 HIS A 18 5.066 9.662 -5.091 1.00 0.00 N ATOM 256 CD2 HIS A 18 3.012 9.697 -4.301 1.00 0.00 C ATOM 257 CE1 HIS A 18 4.405 10.710 -5.616 1.00 0.00 C ATOM 258 NE2 HIS A 18 3.149 10.778 -5.166 1.00 0.00 N ATOM 0 H HIS A 18 2.871 5.751 -4.845 1.00 0.00 H new ATOM 0 HA HIS A 18 5.641 6.735 -5.086 1.00 0.00 H new ATOM 0 HB2 HIS A 18 3.834 7.536 -2.729 1.00 0.00 H new ATOM 0 HB3 HIS A 18 5.521 7.970 -2.925 1.00 0.00 H new ATOM 0 HD1 HIS A 18 6.034 9.403 -5.281 1.00 0.00 H new ATOM 0 HD2 HIS A 18 2.114 9.446 -3.756 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.837 11.410 -6.315 1.00 0.00 H new ATOM 266 N LEU A 19 4.001 4.671 -3.162 1.00 0.00 N ATOM 267 CA LEU A 19 4.170 3.453 -2.328 1.00 0.00 C ATOM 268 C LEU A 19 4.552 2.247 -3.186 1.00 0.00 C ATOM 269 O LEU A 19 4.551 2.303 -4.399 1.00 0.00 O ATOM 270 CB LEU A 19 2.801 3.226 -1.700 1.00 0.00 C ATOM 271 CG LEU A 19 2.566 4.243 -0.585 1.00 0.00 C ATOM 272 CD1 LEU A 19 3.688 4.150 0.444 1.00 0.00 C ATOM 273 CD2 LEU A 19 2.530 5.652 -1.178 1.00 0.00 C ATOM 0 H LEU A 19 3.034 4.933 -3.352 1.00 0.00 H new ATOM 0 HA LEU A 19 4.963 3.576 -1.590 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.023 3.318 -2.458 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.738 2.214 -1.300 1.00 0.00 H new ATOM 0 HG LEU A 19 1.615 4.029 -0.098 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.516 4.878 1.237 1.00 0.00 H new ATOM 0 HD12 LEU A 19 3.709 3.147 0.870 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.643 4.359 -0.039 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.362 6.378 -0.382 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.480 5.865 -1.669 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.722 5.720 -1.907 1.00 0.00 H new ATOM 285 N ALA A 20 4.875 1.156 -2.551 1.00 0.00 N ATOM 286 CA ALA A 20 5.257 -0.070 -3.300 1.00 0.00 C ATOM 287 C ALA A 20 4.808 -1.308 -2.517 1.00 0.00 C ATOM 288 O ALA A 20 5.470 -1.747 -1.598 1.00 0.00 O ATOM 289 CB ALA A 20 6.783 -0.015 -3.395 1.00 0.00 C ATOM 0 H ALA A 20 4.890 1.062 -1.535 1.00 0.00 H new ATOM 0 HA ALA A 20 4.794 -0.124 -4.285 1.00 0.00 H new ATOM 0 HB1 ALA A 20 7.146 -0.889 -3.936 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.082 0.890 -3.924 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.210 -0.007 -2.392 1.00 0.00 H new ATOM 295 N CYS A 21 3.679 -1.865 -2.867 1.00 0.00 N ATOM 296 CA CYS A 21 3.180 -3.066 -2.144 1.00 0.00 C ATOM 297 C CYS A 21 4.290 -4.114 -2.022 1.00 0.00 C ATOM 298 O CYS A 21 4.935 -4.464 -2.989 1.00 0.00 O ATOM 299 CB CYS A 21 2.028 -3.589 -3.004 1.00 0.00 C ATOM 300 SG CYS A 21 1.128 -4.879 -2.106 1.00 0.00 S ATOM 0 H CYS A 21 3.081 -1.537 -3.625 1.00 0.00 H new ATOM 0 HA CYS A 21 2.858 -2.836 -1.128 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.353 -2.772 -3.259 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.414 -3.988 -3.942 1.00 0.00 H new ATOM 305 N ARG A 22 4.518 -4.610 -0.837 1.00 0.00 N ATOM 306 CA ARG A 22 5.586 -5.631 -0.644 1.00 0.00 C ATOM 307 C ARG A 22 4.968 -6.971 -0.235 1.00 0.00 C ATOM 308 O ARG A 22 4.101 -7.032 0.617 1.00 0.00 O ATOM 309 CB ARG A 22 6.459 -5.078 0.482 1.00 0.00 C ATOM 310 CG ARG A 22 7.499 -4.116 -0.098 1.00 0.00 C ATOM 311 CD ARG A 22 8.893 -4.508 0.400 1.00 0.00 C ATOM 312 NE ARG A 22 9.529 -5.210 -0.749 1.00 0.00 N ATOM 313 CZ ARG A 22 10.624 -5.901 -0.573 1.00 0.00 C ATOM 314 NH1 ARG A 22 11.174 -5.970 0.610 1.00 0.00 N ATOM 315 NH2 ARG A 22 11.170 -6.523 -1.582 1.00 0.00 N ATOM 0 H ARG A 22 4.009 -4.351 0.008 1.00 0.00 H new ATOM 0 HA ARG A 22 6.158 -5.810 -1.555 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.840 -4.561 1.215 1.00 0.00 H new ATOM 0 HB3 ARG A 22 6.956 -5.895 1.005 1.00 0.00 H new ATOM 0 HG2 ARG A 22 7.469 -4.145 -1.187 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.269 -3.093 0.200 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.468 -3.630 0.694 1.00 0.00 H new ATOM 0 HD3 ARG A 22 8.832 -5.156 1.274 1.00 0.00 H new ATOM 0 HE ARG A 22 9.109 -5.151 -1.676 1.00 0.00 H new ATOM 0 HH11 ARG A 22 10.749 -5.484 1.399 1.00 0.00 H new ATOM 0 HH12 ARG A 22 12.029 -6.510 0.744 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.742 -6.469 -2.506 1.00 0.00 H new ATOM 0 HH22 ARG A 22 12.025 -7.063 -1.446 1.00 0.00 H new ATOM 329 N SER A 23 5.407 -8.042 -0.843 1.00 0.00 N ATOM 330 CA SER A 23 4.855 -9.380 -0.508 1.00 0.00 C ATOM 331 C SER A 23 5.213 -9.764 0.931 1.00 0.00 C ATOM 332 O SER A 23 4.587 -10.616 1.530 1.00 0.00 O ATOM 333 CB SER A 23 5.516 -10.337 -1.497 1.00 0.00 C ATOM 334 OG SER A 23 5.719 -11.596 -0.870 1.00 0.00 O ATOM 0 H SER A 23 6.130 -8.043 -1.562 1.00 0.00 H new ATOM 0 HA SER A 23 3.767 -9.404 -0.577 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.889 -10.455 -2.381 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.468 -9.928 -1.835 1.00 0.00 H new ATOM 0 HG SER A 23 6.142 -12.213 -1.504 1.00 0.00 H new ATOM 340 N ASP A 24 6.213 -9.140 1.492 1.00 0.00 N ATOM 341 CA ASP A 24 6.602 -9.472 2.893 1.00 0.00 C ATOM 342 C ASP A 24 5.649 -8.780 3.868 1.00 0.00 C ATOM 343 O ASP A 24 6.036 -7.916 4.627 1.00 0.00 O ATOM 344 CB ASP A 24 8.023 -8.930 3.054 1.00 0.00 C ATOM 345 CG ASP A 24 8.902 -9.446 1.912 1.00 0.00 C ATOM 346 OD1 ASP A 24 8.631 -10.531 1.427 1.00 0.00 O ATOM 347 OD2 ASP A 24 9.829 -8.746 1.543 1.00 0.00 O ATOM 0 H ASP A 24 6.776 -8.417 1.043 1.00 0.00 H new ATOM 0 HA ASP A 24 6.555 -10.542 3.097 1.00 0.00 H new ATOM 0 HB2 ASP A 24 8.010 -7.840 3.052 1.00 0.00 H new ATOM 0 HB3 ASP A 24 8.436 -9.242 4.013 1.00 0.00 H new ATOM 352 N GLY A 25 4.400 -9.154 3.839 1.00 0.00 N ATOM 353 CA GLY A 25 3.406 -8.520 4.749 1.00 0.00 C ATOM 354 C GLY A 25 2.302 -7.871 3.913 1.00 0.00 C ATOM 355 O GLY A 25 1.406 -7.238 4.434 1.00 0.00 O ATOM 0 H GLY A 25 4.024 -9.874 3.222 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.980 -9.267 5.419 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.893 -7.772 5.374 1.00 0.00 H new ATOM 359 N LYS A 26 2.361 -8.020 2.615 1.00 0.00 N ATOM 360 CA LYS A 26 1.317 -7.408 1.747 1.00 0.00 C ATOM 361 C LYS A 26 1.010 -5.985 2.218 1.00 0.00 C ATOM 362 O LYS A 26 -0.062 -5.705 2.717 1.00 0.00 O ATOM 363 CB LYS A 26 0.090 -8.307 1.906 1.00 0.00 C ATOM 364 CG LYS A 26 0.103 -9.385 0.818 1.00 0.00 C ATOM 365 CD LYS A 26 -0.536 -10.667 1.356 1.00 0.00 C ATOM 366 CE LYS A 26 -0.873 -11.599 0.190 1.00 0.00 C ATOM 367 NZ LYS A 26 -1.797 -12.615 0.765 1.00 0.00 N ATOM 0 H LYS A 26 3.087 -8.539 2.121 1.00 0.00 H new ATOM 0 HA LYS A 26 1.633 -7.336 0.706 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.091 -8.771 2.892 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.821 -7.713 1.834 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.441 -9.036 -0.060 1.00 0.00 H new ATOM 0 HG3 LYS A 26 1.127 -9.583 0.500 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.146 -11.163 2.047 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.440 -10.428 1.917 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.345 -11.054 -0.628 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.025 -12.066 -0.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.073 -13.291 0.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.318 -13.122 1.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.646 -12.142 1.136 1.00 0.00 H new ATOM 381 N TYR A 27 1.945 -5.086 2.067 1.00 0.00 N ATOM 382 CA TYR A 27 1.702 -3.681 2.512 1.00 0.00 C ATOM 383 C TYR A 27 2.381 -2.692 1.558 1.00 0.00 C ATOM 384 O TYR A 27 3.470 -2.925 1.077 1.00 0.00 O ATOM 385 CB TYR A 27 2.314 -3.595 3.909 1.00 0.00 C ATOM 386 CG TYR A 27 3.818 -3.621 3.807 1.00 0.00 C ATOM 387 CD1 TYR A 27 4.495 -4.845 3.743 1.00 0.00 C ATOM 388 CD2 TYR A 27 4.538 -2.422 3.778 1.00 0.00 C ATOM 389 CE1 TYR A 27 5.891 -4.869 3.650 1.00 0.00 C ATOM 390 CE2 TYR A 27 5.934 -2.445 3.685 1.00 0.00 C ATOM 391 CZ TYR A 27 6.611 -3.668 3.621 1.00 0.00 C ATOM 392 OH TYR A 27 7.987 -3.692 3.530 1.00 0.00 O ATOM 0 H TYR A 27 2.862 -5.261 1.657 1.00 0.00 H new ATOM 0 HA TYR A 27 0.642 -3.429 2.518 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.989 -2.679 4.403 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.967 -4.428 4.521 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.940 -5.771 3.765 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.016 -1.478 3.827 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.413 -5.813 3.601 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.489 -1.519 3.663 1.00 0.00 H new ATOM 0 HH TYR A 27 8.330 -2.774 3.520 1.00 0.00 H new ATOM 402 N CYS A 28 1.736 -1.592 1.274 1.00 0.00 N ATOM 403 CA CYS A 28 2.332 -0.591 0.340 1.00 0.00 C ATOM 404 C CYS A 28 3.263 0.377 1.076 1.00 0.00 C ATOM 405 O CYS A 28 2.874 1.029 2.022 1.00 0.00 O ATOM 406 CB CYS A 28 1.135 0.172 -0.229 1.00 0.00 C ATOM 407 SG CYS A 28 0.295 -0.843 -1.469 1.00 0.00 S ATOM 0 H CYS A 28 0.821 -1.343 1.649 1.00 0.00 H new ATOM 0 HA CYS A 28 2.934 -1.074 -0.430 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.443 0.431 0.572 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.468 1.108 -0.677 1.00 0.00 H new ATOM 412 N ALA A 29 4.485 0.490 0.626 1.00 0.00 N ATOM 413 CA ALA A 29 5.446 1.438 1.273 1.00 0.00 C ATOM 414 C ALA A 29 6.308 2.096 0.187 1.00 0.00 C ATOM 415 O ALA A 29 6.870 1.424 -0.654 1.00 0.00 O ATOM 416 CB ALA A 29 6.302 0.582 2.211 1.00 0.00 C ATOM 0 H ALA A 29 4.862 -0.034 -0.164 1.00 0.00 H new ATOM 0 HA ALA A 29 4.946 2.235 1.824 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.030 1.215 2.719 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.662 0.100 2.950 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.825 -0.180 1.633 1.00 0.00 H new ATOM 422 N TRP A 30 6.409 3.400 0.185 1.00 0.00 N ATOM 423 CA TRP A 30 7.222 4.073 -0.871 1.00 0.00 C ATOM 424 C TRP A 30 8.712 4.003 -0.533 1.00 0.00 C ATOM 425 O TRP A 30 9.100 3.507 0.505 1.00 0.00 O ATOM 426 CB TRP A 30 6.730 5.529 -0.917 1.00 0.00 C ATOM 427 CG TRP A 30 6.770 6.144 0.446 1.00 0.00 C ATOM 428 CD1 TRP A 30 7.804 6.054 1.309 1.00 0.00 C ATOM 429 CD2 TRP A 30 5.755 6.957 1.109 1.00 0.00 C ATOM 430 NE1 TRP A 30 7.487 6.743 2.460 1.00 0.00 N ATOM 431 CE2 TRP A 30 6.236 7.318 2.388 1.00 0.00 C ATOM 432 CE3 TRP A 30 4.477 7.407 0.733 1.00 0.00 C ATOM 433 CZ2 TRP A 30 5.479 8.099 3.263 1.00 0.00 C ATOM 434 CZ3 TRP A 30 3.711 8.192 1.610 1.00 0.00 C ATOM 435 CH2 TRP A 30 4.212 8.537 2.874 1.00 0.00 C ATOM 0 H TRP A 30 5.968 4.023 0.862 1.00 0.00 H new ATOM 0 HA TRP A 30 7.104 3.587 -1.840 1.00 0.00 H new ATOM 0 HB2 TRP A 30 7.352 6.107 -1.601 1.00 0.00 H new ATOM 0 HB3 TRP A 30 5.713 5.562 -1.307 1.00 0.00 H new ATOM 0 HD1 TRP A 30 8.729 5.528 1.127 1.00 0.00 H new ATOM 0 HE1 TRP A 30 8.104 6.818 3.268 1.00 0.00 H new ATOM 0 HE3 TRP A 30 4.081 7.147 -0.238 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 5.871 8.363 4.234 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 2.731 8.532 1.310 1.00 0.00 H new ATOM 0 HH2 TRP A 30 3.619 9.140 3.545 1.00 0.00 H new