USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 167 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 11 THR OG1 : rot -124:sc= 0.188! USER MOD Set 1.2: A 13 SER OG : rot 180:sc= 0.144 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0468) USER MOD Single : A 12 THR OG1 : rot 1:sc= 0.795 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.425 X(o=-0.42,f=-0.76) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 -8.336 2.896 -4.802 1.00 0.00 N ATOM 19 CA CYS A 2 -7.145 3.146 -4.001 1.00 0.00 C ATOM 20 C CYS A 2 -7.324 2.637 -2.580 1.00 0.00 C ATOM 21 O CYS A 2 -8.049 3.212 -1.768 1.00 0.00 O ATOM 22 CB CYS A 2 -6.787 4.643 -4.035 1.00 0.00 C ATOM 23 SG CYS A 2 -7.074 5.587 -2.489 1.00 0.00 S ATOM 0 HA CYS A 2 -6.311 2.593 -4.432 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.734 4.736 -4.301 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.361 5.113 -4.834 1.00 0.00 H new ATOM 28 N ARG A 3 -6.665 1.529 -2.308 1.00 0.00 N ATOM 29 CA ARG A 3 -6.722 0.899 -1.016 1.00 0.00 C ATOM 30 C ARG A 3 -5.784 1.587 -0.039 1.00 0.00 C ATOM 31 O ARG A 3 -4.566 1.414 -0.096 1.00 0.00 O ATOM 32 CB ARG A 3 -6.350 -0.583 -1.150 1.00 0.00 C ATOM 33 CG ARG A 3 -7.532 -1.553 -1.123 1.00 0.00 C ATOM 34 CD ARG A 3 -8.791 -0.906 -0.574 1.00 0.00 C ATOM 35 NE ARG A 3 -9.799 -1.884 -0.177 1.00 0.00 N ATOM 36 CZ ARG A 3 -10.893 -1.572 0.513 1.00 0.00 C ATOM 37 NH1 ARG A 3 -11.127 -0.311 0.850 1.00 0.00 N ATOM 38 NH2 ARG A 3 -11.754 -2.518 0.866 1.00 0.00 N ATOM 0 H ARG A 3 -6.074 1.043 -2.983 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.738 0.984 -0.629 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -5.807 -0.722 -2.085 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.667 -0.845 -0.342 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.723 -1.918 -2.132 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.275 -2.419 -0.514 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.532 -0.288 0.286 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -9.212 -0.242 -1.329 1.00 0.00 H new ATOM 0 HE ARG A 3 -9.657 -2.859 -0.443 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.468 0.420 0.580 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.966 -0.072 1.379 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.579 -3.489 0.608 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -12.591 -2.274 1.395 1.00 0.00 H new ATOM 52 N TYR A 4 -6.367 2.357 0.863 1.00 0.00 N ATOM 53 CA TYR A 4 -5.598 3.064 1.867 1.00 0.00 C ATOM 54 C TYR A 4 -4.866 2.061 2.756 1.00 0.00 C ATOM 55 O TYR A 4 -4.665 0.909 2.370 1.00 0.00 O ATOM 56 CB TYR A 4 -6.510 3.952 2.716 1.00 0.00 C ATOM 57 CG TYR A 4 -6.121 5.415 2.700 1.00 0.00 C ATOM 58 CD1 TYR A 4 -4.863 5.825 3.128 1.00 0.00 C ATOM 59 CD2 TYR A 4 -7.010 6.387 2.255 1.00 0.00 C ATOM 60 CE1 TYR A 4 -4.505 7.160 3.115 1.00 0.00 C ATOM 61 CE2 TYR A 4 -6.656 7.723 2.238 1.00 0.00 C ATOM 62 CZ TYR A 4 -5.403 8.105 2.670 1.00 0.00 C ATOM 63 OH TYR A 4 -5.048 9.435 2.654 1.00 0.00 O ATOM 0 H TYR A 4 -7.374 2.508 0.919 1.00 0.00 H new ATOM 0 HA TYR A 4 -4.868 3.700 1.366 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -7.535 3.854 2.357 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.497 3.593 3.745 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -4.154 5.088 3.476 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -7.993 6.093 1.917 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -3.524 7.461 3.453 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -7.358 8.465 1.888 1.00 0.00 H new ATOM 0 HH TYR A 4 -5.795 9.969 2.311 1.00 0.00 H new ATOM 73 N LEU A 5 -4.468 2.507 3.937 1.00 0.00 N ATOM 74 CA LEU A 5 -3.749 1.651 4.881 1.00 0.00 C ATOM 75 C LEU A 5 -4.537 0.390 5.227 1.00 0.00 C ATOM 76 O LEU A 5 -5.713 0.455 5.589 1.00 0.00 O ATOM 77 CB LEU A 5 -3.426 2.426 6.162 1.00 0.00 C ATOM 78 CG LEU A 5 -2.101 2.047 6.828 1.00 0.00 C ATOM 79 CD1 LEU A 5 -0.937 2.292 5.880 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.915 2.829 8.118 1.00 0.00 C ATOM 0 H LEU A 5 -4.629 3.458 4.270 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.823 1.343 4.395 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.408 3.491 5.930 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.233 2.269 6.877 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.126 0.984 7.069 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.004 2.017 6.371 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.066 1.688 4.982 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.906 3.347 5.607 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.968 2.549 8.580 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.910 3.897 7.899 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.733 2.603 8.802 1.00 0.00 H new ATOM 92 N PHE A 6 -3.869 -0.759 5.129 1.00 0.00 N ATOM 93 CA PHE A 6 -4.484 -2.043 5.445 1.00 0.00 C ATOM 94 C PHE A 6 -5.554 -2.428 4.426 1.00 0.00 C ATOM 95 O PHE A 6 -6.452 -3.217 4.728 1.00 0.00 O ATOM 96 CB PHE A 6 -5.090 -2.004 6.848 1.00 0.00 C ATOM 97 CG PHE A 6 -4.344 -2.847 7.843 1.00 0.00 C ATOM 98 CD1 PHE A 6 -4.569 -4.212 7.918 1.00 0.00 C ATOM 99 CD2 PHE A 6 -3.419 -2.274 8.703 1.00 0.00 C ATOM 100 CE1 PHE A 6 -3.885 -4.991 8.832 1.00 0.00 C ATOM 101 CE2 PHE A 6 -2.732 -3.049 9.618 1.00 0.00 C ATOM 102 CZ PHE A 6 -2.965 -4.409 9.683 1.00 0.00 C ATOM 0 H PHE A 6 -2.896 -0.824 4.831 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.701 -2.801 5.406 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -5.109 -0.972 7.199 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.125 -2.343 6.799 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.287 -4.672 7.255 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -3.234 -1.211 8.657 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.069 -6.054 8.881 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.013 -2.592 10.282 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.429 -5.016 10.398 1.00 0.00 H new ATOM 112 N GLY A 7 -5.454 -1.880 3.221 1.00 0.00 N ATOM 113 CA GLY A 7 -6.421 -2.194 2.184 1.00 0.00 C ATOM 114 C GLY A 7 -5.895 -3.216 1.192 1.00 0.00 C ATOM 115 O GLY A 7 -5.022 -2.909 0.386 1.00 0.00 O ATOM 0 H GLY A 7 -4.723 -1.225 2.943 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.333 -2.575 2.644 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.689 -1.281 1.653 1.00 0.00 H new ATOM 119 N GLY A 8 -6.429 -4.434 1.251 1.00 0.00 N ATOM 120 CA GLY A 8 -5.992 -5.482 0.342 1.00 0.00 C ATOM 121 C GLY A 8 -5.630 -4.948 -1.032 1.00 0.00 C ATOM 122 O GLY A 8 -6.303 -4.061 -1.556 1.00 0.00 O ATOM 0 H GLY A 8 -7.155 -4.714 1.910 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.128 -5.992 0.769 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.783 -6.225 0.242 1.00 0.00 H new ATOM 126 N CYS A 9 -4.558 -5.481 -1.616 1.00 0.00 N ATOM 127 CA CYS A 9 -4.112 -5.038 -2.934 1.00 0.00 C ATOM 128 C CYS A 9 -3.411 -6.161 -3.693 1.00 0.00 C ATOM 129 O CYS A 9 -2.623 -6.913 -3.120 1.00 0.00 O ATOM 130 CB CYS A 9 -3.164 -3.845 -2.793 1.00 0.00 C ATOM 131 SG CYS A 9 -1.831 -4.090 -1.572 1.00 0.00 S ATOM 0 H CYS A 9 -3.986 -6.216 -1.200 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.994 -4.742 -3.501 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.717 -3.633 -3.764 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.743 -2.966 -2.510 1.00 0.00 H new ATOM 136 N LYS A 10 -3.691 -6.254 -4.990 1.00 0.00 N ATOM 137 CA LYS A 10 -3.073 -7.272 -5.831 1.00 0.00 C ATOM 138 C LYS A 10 -1.699 -6.808 -6.292 1.00 0.00 C ATOM 139 O LYS A 10 -0.841 -7.615 -6.653 1.00 0.00 O ATOM 140 CB LYS A 10 -3.954 -7.584 -7.041 1.00 0.00 C ATOM 141 CG LYS A 10 -5.428 -7.726 -6.701 1.00 0.00 C ATOM 142 CD LYS A 10 -5.787 -9.167 -6.371 1.00 0.00 C ATOM 143 CE LYS A 10 -7.220 -9.283 -5.876 1.00 0.00 C ATOM 144 NZ LYS A 10 -7.377 -8.744 -4.498 1.00 0.00 N ATOM 0 H LYS A 10 -4.340 -5.638 -5.480 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.962 -8.182 -5.242 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.835 -6.792 -7.780 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.606 -8.507 -7.504 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.670 -7.086 -5.853 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.031 -7.383 -7.542 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.655 -9.788 -7.257 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.106 -9.548 -5.610 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.883 -8.745 -6.554 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.527 -10.329 -5.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.325 -8.978 -4.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.658 -9.166 -3.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.258 -7.711 -4.514 1.00 0.00 H new ATOM 158 N THR A 11 -1.504 -5.499 -6.263 1.00 0.00 N ATOM 159 CA THR A 11 -0.239 -4.896 -6.660 1.00 0.00 C ATOM 160 C THR A 11 -0.054 -3.554 -5.974 1.00 0.00 C ATOM 161 O THR A 11 -0.880 -3.138 -5.161 1.00 0.00 O ATOM 162 CB THR A 11 -0.167 -4.708 -8.179 1.00 0.00 C ATOM 163 OG1 THR A 11 0.179 -3.375 -8.511 1.00 0.00 O ATOM 164 CG2 THR A 11 -1.460 -5.027 -8.889 1.00 0.00 C ATOM 0 H THR A 11 -2.212 -4.828 -5.966 1.00 0.00 H new ATOM 0 HA THR A 11 0.560 -5.572 -6.355 1.00 0.00 H new ATOM 0 HB THR A 11 0.597 -5.411 -8.511 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.501 -3.000 -9.108 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.335 -4.871 -9.961 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.731 -6.066 -8.702 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.250 -4.374 -8.518 1.00 0.00 H new ATOM 172 N THR A 12 1.027 -2.877 -6.320 1.00 0.00 N ATOM 173 CA THR A 12 1.318 -1.570 -5.751 1.00 0.00 C ATOM 174 C THR A 12 0.378 -0.520 -6.329 1.00 0.00 C ATOM 175 O THR A 12 0.058 0.474 -5.676 1.00 0.00 O ATOM 176 CB THR A 12 2.772 -1.178 -6.018 1.00 0.00 C ATOM 177 OG1 THR A 12 3.642 -1.821 -5.104 1.00 0.00 O ATOM 178 CG2 THR A 12 3.009 0.310 -5.909 1.00 0.00 C ATOM 0 H THR A 12 1.719 -3.209 -6.992 1.00 0.00 H new ATOM 0 HA THR A 12 1.166 -1.624 -4.673 1.00 0.00 H new ATOM 0 HB THR A 12 2.978 -1.493 -7.041 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.121 -2.398 -4.507 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.058 0.527 -6.109 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.386 0.832 -6.635 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.754 0.646 -4.904 1.00 0.00 H new ATOM 186 N SER A 13 -0.064 -0.752 -7.560 1.00 0.00 N ATOM 187 CA SER A 13 -0.966 0.164 -8.236 1.00 0.00 C ATOM 188 C SER A 13 -2.401 -0.022 -7.746 1.00 0.00 C ATOM 189 O SER A 13 -3.304 0.709 -8.152 1.00 0.00 O ATOM 190 CB SER A 13 -0.903 -0.050 -9.750 1.00 0.00 C ATOM 191 OG SER A 13 -1.454 -1.304 -10.110 1.00 0.00 O ATOM 0 H SER A 13 0.191 -1.572 -8.110 1.00 0.00 H new ATOM 0 HA SER A 13 -0.650 1.181 -8.004 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.446 0.748 -10.256 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.133 0.006 -10.086 1.00 0.00 H new ATOM 0 HG SER A 13 -1.404 -1.417 -11.082 1.00 0.00 H new ATOM 197 N ASP A 14 -2.601 -1.007 -6.876 1.00 0.00 N ATOM 198 CA ASP A 14 -3.926 -1.295 -6.338 1.00 0.00 C ATOM 199 C ASP A 14 -4.179 -0.521 -5.049 1.00 0.00 C ATOM 200 O ASP A 14 -5.173 -0.756 -4.362 1.00 0.00 O ATOM 201 CB ASP A 14 -4.074 -2.795 -6.078 1.00 0.00 C ATOM 202 CG ASP A 14 -4.478 -3.563 -7.319 1.00 0.00 C ATOM 203 OD1 ASP A 14 -4.145 -3.110 -8.434 1.00 0.00 O ATOM 204 OD2 ASP A 14 -5.131 -4.618 -7.176 1.00 0.00 O ATOM 0 H ASP A 14 -1.863 -1.619 -6.529 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.663 -0.980 -7.076 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.130 -3.190 -5.702 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.819 -2.953 -5.298 1.00 0.00 H new ATOM 209 N CYS A 15 -3.278 0.401 -4.717 1.00 0.00 N ATOM 210 CA CYS A 15 -3.420 1.190 -3.504 1.00 0.00 C ATOM 211 C CYS A 15 -3.431 2.682 -3.803 1.00 0.00 C ATOM 212 O CYS A 15 -3.325 3.109 -4.952 1.00 0.00 O ATOM 213 CB CYS A 15 -2.282 0.876 -2.530 1.00 0.00 C ATOM 214 SG CYS A 15 -1.974 -0.901 -2.294 1.00 0.00 S ATOM 0 H CYS A 15 -2.448 0.616 -5.270 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.375 0.923 -3.052 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.368 1.347 -2.892 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.511 1.325 -1.564 1.00 0.00 H new ATOM 219 N CYS A 16 -3.575 3.460 -2.743 1.00 0.00 N ATOM 220 CA CYS A 16 -3.621 4.906 -2.835 1.00 0.00 C ATOM 221 C CYS A 16 -2.274 5.510 -3.199 1.00 0.00 C ATOM 222 O CYS A 16 -1.538 4.961 -4.020 1.00 0.00 O ATOM 223 CB CYS A 16 -4.185 5.470 -1.535 1.00 0.00 C ATOM 224 SG CYS A 16 -5.815 4.772 -1.115 1.00 0.00 S ATOM 0 H CYS A 16 -3.663 3.103 -1.792 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.284 5.185 -3.654 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.487 5.267 -0.723 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.269 6.553 -1.620 1.00 0.00 H new ATOM 229 N LYS A 17 -1.984 6.663 -2.633 1.00 0.00 N ATOM 230 CA LYS A 17 -0.753 7.380 -2.943 1.00 0.00 C ATOM 231 C LYS A 17 0.379 7.018 -2.000 1.00 0.00 C ATOM 232 O LYS A 17 1.357 6.381 -2.395 1.00 0.00 O ATOM 233 CB LYS A 17 -1.005 8.888 -2.891 1.00 0.00 C ATOM 234 CG LYS A 17 -1.479 9.469 -4.215 1.00 0.00 C ATOM 235 CD LYS A 17 -1.918 10.917 -4.064 1.00 0.00 C ATOM 236 CE LYS A 17 -0.918 11.867 -4.701 1.00 0.00 C ATOM 237 NZ LYS A 17 0.315 12.001 -3.879 1.00 0.00 N ATOM 0 H LYS A 17 -2.583 7.130 -1.952 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.449 7.085 -3.947 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.750 9.098 -2.124 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.087 9.392 -2.590 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.676 9.406 -4.949 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.308 8.874 -4.598 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.896 11.053 -4.525 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.028 11.157 -3.007 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.655 11.505 -5.695 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.378 12.847 -4.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.974 12.657 -4.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.067 12.370 -2.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.767 11.070 -3.778 1.00 0.00 H new ATOM 251 N HIS A 18 0.256 7.463 -0.763 1.00 0.00 N ATOM 252 CA HIS A 18 1.279 7.227 0.235 1.00 0.00 C ATOM 253 C HIS A 18 1.464 5.746 0.531 1.00 0.00 C ATOM 254 O HIS A 18 2.381 5.360 1.256 1.00 0.00 O ATOM 255 CB HIS A 18 0.938 7.973 1.521 1.00 0.00 C ATOM 256 CG HIS A 18 0.618 9.419 1.308 1.00 0.00 C ATOM 257 ND1 HIS A 18 0.934 10.095 0.146 1.00 0.00 N ATOM 258 CD2 HIS A 18 0.010 10.321 2.112 1.00 0.00 C ATOM 259 CE1 HIS A 18 0.533 11.350 0.249 1.00 0.00 C ATOM 260 NE2 HIS A 18 -0.030 11.513 1.430 1.00 0.00 N ATOM 0 H HIS A 18 -0.548 7.993 -0.426 1.00 0.00 H new ATOM 0 HA HIS A 18 2.219 7.601 -0.171 1.00 0.00 H new ATOM 0 HB2 HIS A 18 0.087 7.488 1.998 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.778 7.893 2.211 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -0.373 10.138 3.105 1.00 0.00 H new ATOM 0 HE1 HIS A 18 0.647 12.113 -0.507 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -0.430 12.383 1.781 1.00 0.00 H new ATOM 269 N LEU A 19 0.581 4.921 -0.004 1.00 0.00 N ATOM 270 CA LEU A 19 0.648 3.486 0.236 1.00 0.00 C ATOM 271 C LEU A 19 1.320 2.725 -0.898 1.00 0.00 C ATOM 272 O LEU A 19 1.200 3.082 -2.071 1.00 0.00 O ATOM 273 CB LEU A 19 -0.752 2.929 0.456 1.00 0.00 C ATOM 274 CG LEU A 19 -1.320 3.184 1.844 1.00 0.00 C ATOM 275 CD1 LEU A 19 -2.598 3.999 1.761 1.00 0.00 C ATOM 276 CD2 LEU A 19 -1.558 1.866 2.557 1.00 0.00 C ATOM 0 H LEU A 19 -0.188 5.216 -0.605 1.00 0.00 H new ATOM 0 HA LEU A 19 1.259 3.347 1.128 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.423 3.365 -0.284 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.734 1.854 0.276 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.597 3.762 2.419 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.987 4.169 2.765 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.388 4.957 1.286 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.338 3.456 1.173 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.965 2.058 3.550 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.265 1.265 1.985 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.615 1.327 2.649 1.00 0.00 H new ATOM 288 N GLY A 20 2.012 1.654 -0.524 1.00 0.00 N ATOM 289 CA GLY A 20 2.686 0.814 -1.490 1.00 0.00 C ATOM 290 C GLY A 20 2.447 -0.659 -1.208 1.00 0.00 C ATOM 291 O GLY A 20 2.726 -1.136 -0.106 1.00 0.00 O ATOM 0 H GLY A 20 2.117 1.352 0.445 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.334 1.056 -2.493 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.756 1.021 -1.470 1.00 0.00 H new ATOM 295 N CYS A 21 1.919 -1.377 -2.194 1.00 0.00 N ATOM 296 CA CYS A 21 1.638 -2.796 -2.036 1.00 0.00 C ATOM 297 C CYS A 21 2.925 -3.609 -2.104 1.00 0.00 C ATOM 298 O CYS A 21 3.673 -3.524 -3.078 1.00 0.00 O ATOM 299 CB CYS A 21 0.659 -3.270 -3.112 1.00 0.00 C ATOM 300 SG CYS A 21 -0.269 -4.777 -2.673 1.00 0.00 S ATOM 0 H CYS A 21 1.678 -0.998 -3.110 1.00 0.00 H new ATOM 0 HA CYS A 21 1.183 -2.947 -1.057 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.050 -2.469 -3.320 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.211 -3.453 -4.034 1.00 0.00 H new ATOM 405 N TYR A 27 -1.764 -6.530 1.939 1.00 0.00 N ATOM 406 CA TYR A 27 -2.407 -5.227 2.071 1.00 0.00 C ATOM 407 C TYR A 27 -1.488 -4.115 1.582 1.00 0.00 C ATOM 408 O TYR A 27 -0.427 -4.374 1.015 1.00 0.00 O ATOM 409 CB TYR A 27 -2.800 -4.964 3.528 1.00 0.00 C ATOM 410 CG TYR A 27 -1.678 -5.201 4.514 1.00 0.00 C ATOM 411 CD1 TYR A 27 -0.799 -4.180 4.853 1.00 0.00 C ATOM 412 CD2 TYR A 27 -1.497 -6.445 5.103 1.00 0.00 C ATOM 413 CE1 TYR A 27 0.229 -4.391 5.751 1.00 0.00 C ATOM 414 CE2 TYR A 27 -0.472 -6.665 6.004 1.00 0.00 C ATOM 415 CZ TYR A 27 0.387 -5.635 6.324 1.00 0.00 C ATOM 416 OH TYR A 27 1.409 -5.851 7.221 1.00 0.00 O ATOM 0 HA TYR A 27 -3.306 -5.237 1.455 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.142 -3.933 3.622 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.642 -5.605 3.789 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.922 -3.204 4.407 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.168 -7.254 4.853 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.905 -3.587 6.003 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.345 -7.638 6.455 1.00 0.00 H new ATOM 0 HH TYR A 27 1.380 -6.780 7.532 1.00 0.00 H new ATOM 426 N CYS A 28 -1.904 -2.877 1.816 1.00 0.00 N ATOM 427 CA CYS A 28 -1.121 -1.718 1.411 1.00 0.00 C ATOM 428 C CYS A 28 -0.434 -1.090 2.617 1.00 0.00 C ATOM 429 O CYS A 28 -1.069 -0.838 3.641 1.00 0.00 O ATOM 430 CB CYS A 28 -2.019 -0.680 0.731 1.00 0.00 C ATOM 431 SG CYS A 28 -3.037 -1.346 -0.624 1.00 0.00 S ATOM 0 H CYS A 28 -2.781 -2.650 2.285 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.361 -2.050 0.704 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.676 -0.238 1.480 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.395 0.124 0.340 1.00 0.00 H new ATOM 436 N ALA A 29 0.863 -0.828 2.491 1.00 0.00 N ATOM 437 CA ALA A 29 1.618 -0.217 3.576 1.00 0.00 C ATOM 438 C ALA A 29 2.232 1.098 3.134 1.00 0.00 C ATOM 439 O ALA A 29 2.693 1.228 2.001 1.00 0.00 O ATOM 440 CB ALA A 29 2.699 -1.158 4.078 1.00 0.00 C ATOM 0 H ALA A 29 1.409 -1.028 1.653 1.00 0.00 H new ATOM 0 HA ALA A 29 0.925 -0.017 4.394 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.250 -0.680 4.888 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.241 -2.077 4.443 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.384 -1.393 3.263 1.00 0.00 H new ATOM 446 N TRP A 30 2.239 2.073 4.032 1.00 0.00 N ATOM 447 CA TRP A 30 2.802 3.381 3.726 1.00 0.00 C ATOM 448 C TRP A 30 4.038 3.235 2.842 1.00 0.00 C ATOM 449 O TRP A 30 4.666 2.177 2.806 1.00 0.00 O ATOM 450 CB TRP A 30 3.165 4.123 5.015 1.00 0.00 C ATOM 451 CG TRP A 30 1.974 4.534 5.827 1.00 0.00 C ATOM 452 CD1 TRP A 30 1.788 4.328 7.164 1.00 0.00 C ATOM 453 CD2 TRP A 30 0.805 5.219 5.361 1.00 0.00 C ATOM 454 NE1 TRP A 30 0.577 4.844 7.558 1.00 0.00 N ATOM 455 CE2 TRP A 30 -0.046 5.395 6.470 1.00 0.00 C ATOM 456 CE3 TRP A 30 0.393 5.702 4.114 1.00 0.00 C ATOM 457 CZ2 TRP A 30 -1.280 6.032 6.370 1.00 0.00 C ATOM 458 CZ3 TRP A 30 -0.835 6.334 4.017 1.00 0.00 C ATOM 459 CH2 TRP A 30 -1.657 6.495 5.138 1.00 0.00 C ATOM 0 H TRP A 30 1.862 1.984 4.976 1.00 0.00 H new ATOM 0 HA TRP A 30 2.051 3.960 3.188 1.00 0.00 H new ATOM 0 HB2 TRP A 30 3.806 3.485 5.623 1.00 0.00 H new ATOM 0 HB3 TRP A 30 3.746 5.010 4.762 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.491 3.832 7.817 1.00 0.00 H new ATOM 0 HE1 TRP A 30 0.203 4.820 8.507 1.00 0.00 H new ATOM 0 HE3 TRP A 30 1.021 5.584 3.243 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -1.917 6.156 7.233 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -1.164 6.709 3.059 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -2.608 6.995 5.029 1.00 0.00 H new