USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=5 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 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 116:sc= -0.72! USER MOD Single : A 12 THR OG1 : rot -25:sc= 0.112 USER MOD Single : A 13 SER OG : 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= -0.0193 X(o=-0.019,f=-0.2) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 -8.356 2.813 -4.437 1.00 0.00 N ATOM 19 CA CYS A 2 -7.181 3.162 -3.649 1.00 0.00 C ATOM 20 C CYS A 2 -7.239 2.500 -2.284 1.00 0.00 C ATOM 21 O CYS A 2 -7.899 2.966 -1.357 1.00 0.00 O ATOM 22 CB CYS A 2 -7.043 4.697 -3.555 1.00 0.00 C ATOM 23 SG CYS A 2 -7.179 5.448 -1.885 1.00 0.00 S ATOM 0 HA CYS A 2 -6.287 2.785 -4.145 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.076 4.976 -3.974 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.807 5.145 -4.191 1.00 0.00 H new ATOM 28 N ARG A 3 -6.537 1.390 -2.182 1.00 0.00 N ATOM 29 CA ARG A 3 -6.480 0.644 -0.949 1.00 0.00 C ATOM 30 C ARG A 3 -5.625 1.380 0.055 1.00 0.00 C ATOM 31 O ARG A 3 -4.397 1.309 0.036 1.00 0.00 O ATOM 32 CB ARG A 3 -5.944 -0.763 -1.197 1.00 0.00 C ATOM 33 CG ARG A 3 -7.015 -1.770 -1.601 1.00 0.00 C ATOM 34 CD ARG A 3 -8.402 -1.337 -1.148 1.00 0.00 C ATOM 35 NE ARG A 3 -9.427 -2.315 -1.503 1.00 0.00 N ATOM 36 CZ ARG A 3 -10.726 -2.127 -1.297 1.00 0.00 C ATOM 37 NH1 ARG A 3 -11.156 -1.006 -0.734 1.00 0.00 N ATOM 38 NH2 ARG A 3 -11.599 -3.061 -1.655 1.00 0.00 N ATOM 0 H ARG A 3 -5.996 0.985 -2.946 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.488 0.549 -0.544 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -5.186 -0.720 -1.979 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.449 -1.117 -0.293 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.009 -1.892 -2.684 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -6.780 -2.743 -1.170 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.401 -1.190 -0.068 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.647 -0.376 -1.600 1.00 0.00 H new ATOM 0 HE ARG A 3 -9.129 -3.191 -1.933 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.489 -0.285 -0.458 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -12.154 -0.864 -0.577 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.273 -3.925 -2.089 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -12.596 -2.915 -1.496 1.00 0.00 H new ATOM 52 N TYR A 4 -6.308 2.096 0.921 1.00 0.00 N ATOM 53 CA TYR A 4 -5.662 2.881 1.954 1.00 0.00 C ATOM 54 C TYR A 4 -4.954 1.952 2.946 1.00 0.00 C ATOM 55 O TYR A 4 -5.045 0.729 2.828 1.00 0.00 O ATOM 56 CB TYR A 4 -6.709 3.756 2.661 1.00 0.00 C ATOM 57 CG TYR A 4 -6.507 3.907 4.153 1.00 0.00 C ATOM 58 CD1 TYR A 4 -6.729 2.840 5.015 1.00 0.00 C ATOM 59 CD2 TYR A 4 -6.096 5.116 4.696 1.00 0.00 C ATOM 60 CE1 TYR A 4 -6.545 2.977 6.379 1.00 0.00 C ATOM 61 CE2 TYR A 4 -5.908 5.260 6.058 1.00 0.00 C ATOM 62 CZ TYR A 4 -6.135 4.188 6.894 1.00 0.00 C ATOM 63 OH TYR A 4 -5.950 4.327 8.252 1.00 0.00 O ATOM 0 H TYR A 4 -7.326 2.152 0.930 1.00 0.00 H new ATOM 0 HA TYR A 4 -4.911 3.534 1.509 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -6.702 4.746 2.206 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -7.697 3.331 2.484 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -7.050 1.890 4.614 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -5.920 5.959 4.044 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -6.722 2.139 7.037 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -5.585 6.207 6.465 1.00 0.00 H new ATOM 0 HH TYR A 4 -5.659 5.242 8.451 1.00 0.00 H new ATOM 73 N LEU A 5 -4.257 2.527 3.921 1.00 0.00 N ATOM 74 CA LEU A 5 -3.549 1.734 4.922 1.00 0.00 C ATOM 75 C LEU A 5 -4.377 0.534 5.371 1.00 0.00 C ATOM 76 O LEU A 5 -5.396 0.687 6.046 1.00 0.00 O ATOM 77 CB LEU A 5 -3.185 2.602 6.129 1.00 0.00 C ATOM 78 CG LEU A 5 -1.685 2.740 6.399 1.00 0.00 C ATOM 79 CD1 LEU A 5 -1.445 3.499 7.693 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.025 1.369 6.451 1.00 0.00 C ATOM 0 H LEU A 5 -4.167 3.536 4.040 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.635 1.359 4.462 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.605 3.597 5.982 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.661 2.183 7.015 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.237 3.306 5.582 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.373 3.588 7.869 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.884 4.494 7.618 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.906 2.961 8.521 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.041 1.486 6.644 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.475 0.778 7.249 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.168 0.860 5.498 1.00 0.00 H new ATOM 92 N PHE A 6 -3.922 -0.660 5.000 1.00 0.00 N ATOM 93 CA PHE A 6 -4.605 -1.895 5.370 1.00 0.00 C ATOM 94 C PHE A 6 -5.697 -2.255 4.363 1.00 0.00 C ATOM 95 O PHE A 6 -6.766 -2.737 4.740 1.00 0.00 O ATOM 96 CB PHE A 6 -5.200 -1.769 6.773 1.00 0.00 C ATOM 97 CG PHE A 6 -4.269 -1.118 7.757 1.00 0.00 C ATOM 98 CD1 PHE A 6 -2.911 -1.399 7.736 1.00 0.00 C ATOM 99 CD2 PHE A 6 -4.749 -0.227 8.702 1.00 0.00 C ATOM 100 CE1 PHE A 6 -2.051 -0.801 8.639 1.00 0.00 C ATOM 101 CE2 PHE A 6 -3.896 0.374 9.607 1.00 0.00 C ATOM 102 CZ PHE A 6 -2.544 0.085 9.576 1.00 0.00 C ATOM 0 H PHE A 6 -3.080 -0.798 4.441 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.869 -2.699 5.364 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.122 -1.191 6.718 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.467 -2.761 7.137 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.521 -2.093 7.006 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -5.804 0.001 8.732 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.995 -1.027 8.611 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.284 1.068 10.337 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.875 0.552 10.284 1.00 0.00 H new ATOM 112 N GLY A 7 -5.420 -2.025 3.082 1.00 0.00 N ATOM 113 CA GLY A 7 -6.390 -2.340 2.048 1.00 0.00 C ATOM 114 C GLY A 7 -5.930 -3.470 1.143 1.00 0.00 C ATOM 115 O GLY A 7 -4.806 -3.457 0.642 1.00 0.00 O ATOM 0 H GLY A 7 -4.544 -1.627 2.743 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.336 -2.614 2.514 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.577 -1.450 1.447 1.00 0.00 H new ATOM 119 N GLY A 8 -6.805 -4.453 0.933 1.00 0.00 N ATOM 120 CA GLY A 8 -6.466 -5.583 0.084 1.00 0.00 C ATOM 121 C GLY A 8 -6.014 -5.156 -1.300 1.00 0.00 C ATOM 122 O GLY A 8 -6.799 -4.606 -2.073 1.00 0.00 O ATOM 0 H GLY A 8 -7.742 -4.486 1.336 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.675 -6.164 0.558 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.333 -6.238 -0.006 1.00 0.00 H new ATOM 126 N CYS A 9 -4.744 -5.400 -1.611 1.00 0.00 N ATOM 127 CA CYS A 9 -4.191 -5.023 -2.908 1.00 0.00 C ATOM 128 C CYS A 9 -3.414 -6.170 -3.545 1.00 0.00 C ATOM 129 O CYS A 9 -2.700 -6.908 -2.865 1.00 0.00 O ATOM 130 CB CYS A 9 -3.274 -3.812 -2.753 1.00 0.00 C ATOM 131 SG CYS A 9 -1.825 -4.111 -1.686 1.00 0.00 S ATOM 0 H CYS A 9 -4.080 -5.856 -0.985 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.027 -4.775 -3.562 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.928 -3.502 -3.739 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.850 -2.983 -2.342 1.00 0.00 H new ATOM 136 N LYS A 10 -3.544 -6.298 -4.861 1.00 0.00 N ATOM 137 CA LYS A 10 -2.841 -7.334 -5.607 1.00 0.00 C ATOM 138 C LYS A 10 -1.586 -6.761 -6.243 1.00 0.00 C ATOM 139 O LYS A 10 -0.680 -7.493 -6.640 1.00 0.00 O ATOM 140 CB LYS A 10 -3.737 -7.915 -6.701 1.00 0.00 C ATOM 141 CG LYS A 10 -4.874 -8.772 -6.171 1.00 0.00 C ATOM 142 CD LYS A 10 -4.858 -10.161 -6.790 1.00 0.00 C ATOM 143 CE LYS A 10 -4.244 -11.184 -5.848 1.00 0.00 C ATOM 144 NZ LYS A 10 -4.699 -12.569 -6.156 1.00 0.00 N ATOM 0 H LYS A 10 -4.133 -5.694 -5.435 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.570 -8.127 -4.910 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.154 -7.097 -7.289 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.127 -8.514 -7.377 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.795 -8.854 -5.087 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.827 -8.288 -6.385 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.876 -10.460 -7.041 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.294 -10.139 -7.722 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.157 -11.135 -5.918 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.509 -10.935 -4.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.257 -13.235 -5.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.734 -12.623 -6.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.424 -12.817 -7.128 1.00 0.00 H new ATOM 158 N THR A 11 -1.554 -5.442 -6.345 1.00 0.00 N ATOM 159 CA THR A 11 -0.426 -4.746 -6.943 1.00 0.00 C ATOM 160 C THR A 11 -0.164 -3.427 -6.240 1.00 0.00 C ATOM 161 O THR A 11 -1.026 -2.903 -5.536 1.00 0.00 O ATOM 162 CB THR A 11 -0.698 -4.483 -8.421 1.00 0.00 C ATOM 163 OG1 THR A 11 -2.039 -4.798 -8.751 1.00 0.00 O ATOM 164 CG2 THR A 11 0.195 -5.271 -9.343 1.00 0.00 C ATOM 0 H THR A 11 -2.301 -4.829 -6.019 1.00 0.00 H new ATOM 0 HA THR A 11 0.454 -5.380 -6.837 1.00 0.00 H new ATOM 0 HB THR A 11 -0.495 -3.422 -8.564 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.506 -3.984 -9.032 1.00 0.00 H new ATOM 0 HG21 THR A 11 -0.053 -5.036 -10.378 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.236 -5.011 -9.151 1.00 0.00 H new ATOM 0 HG23 THR A 11 0.049 -6.337 -9.168 1.00 0.00 H new ATOM 172 N THR A 12 1.025 -2.885 -6.455 1.00 0.00 N ATOM 173 CA THR A 12 1.390 -1.615 -5.857 1.00 0.00 C ATOM 174 C THR A 12 0.484 -0.518 -6.391 1.00 0.00 C ATOM 175 O THR A 12 0.177 0.450 -5.694 1.00 0.00 O ATOM 176 CB THR A 12 2.847 -1.282 -6.157 1.00 0.00 C ATOM 177 OG1 THR A 12 3.718 -2.050 -5.344 1.00 0.00 O ATOM 178 CG2 THR A 12 3.171 0.176 -5.936 1.00 0.00 C ATOM 0 H THR A 12 1.750 -3.305 -7.037 1.00 0.00 H new ATOM 0 HA THR A 12 1.269 -1.688 -4.776 1.00 0.00 H new ATOM 0 HB THR A 12 2.993 -1.518 -7.211 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.249 -2.320 -4.527 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.222 0.354 -6.165 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.548 0.790 -6.587 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.977 0.438 -4.896 1.00 0.00 H new ATOM 186 N SER A 13 0.059 -0.683 -7.636 1.00 0.00 N ATOM 187 CA SER A 13 -0.815 0.279 -8.279 1.00 0.00 C ATOM 188 C SER A 13 -2.267 0.070 -7.853 1.00 0.00 C ATOM 189 O SER A 13 -3.169 0.755 -8.335 1.00 0.00 O ATOM 190 CB SER A 13 -0.697 0.170 -9.801 1.00 0.00 C ATOM 191 OG SER A 13 -1.807 -0.516 -10.352 1.00 0.00 O ATOM 0 H SER A 13 0.309 -1.480 -8.221 1.00 0.00 H new ATOM 0 HA SER A 13 -0.505 1.277 -7.967 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.630 1.167 -10.236 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.223 -0.353 -10.061 1.00 0.00 H new ATOM 0 HG SER A 13 -1.708 -0.570 -11.325 1.00 0.00 H new ATOM 197 N ASP A 14 -2.486 -0.882 -6.950 1.00 0.00 N ATOM 198 CA ASP A 14 -3.829 -1.180 -6.465 1.00 0.00 C ATOM 199 C ASP A 14 -4.109 -0.469 -5.146 1.00 0.00 C ATOM 200 O ASP A 14 -5.133 -0.711 -4.506 1.00 0.00 O ATOM 201 CB ASP A 14 -4.005 -2.691 -6.284 1.00 0.00 C ATOM 202 CG ASP A 14 -4.112 -3.425 -7.607 1.00 0.00 C ATOM 203 OD1 ASP A 14 -3.642 -2.881 -8.628 1.00 0.00 O ATOM 204 OD2 ASP A 14 -4.666 -4.544 -7.621 1.00 0.00 O ATOM 0 H ASP A 14 -1.752 -1.459 -6.540 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.540 -0.819 -7.209 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.161 -3.087 -5.720 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.901 -2.881 -5.693 1.00 0.00 H new ATOM 209 N CYS A 15 -3.194 0.405 -4.738 1.00 0.00 N ATOM 210 CA CYS A 15 -3.352 1.137 -3.489 1.00 0.00 C ATOM 211 C CYS A 15 -3.348 2.641 -3.713 1.00 0.00 C ATOM 212 O CYS A 15 -3.062 3.125 -4.808 1.00 0.00 O ATOM 213 CB CYS A 15 -2.239 0.765 -2.507 1.00 0.00 C ATOM 214 SG CYS A 15 -2.015 -1.026 -2.278 1.00 0.00 S ATOM 0 H CYS A 15 -2.340 0.622 -5.252 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.319 0.857 -3.070 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.301 1.195 -2.858 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.456 1.219 -1.540 1.00 0.00 H new ATOM 219 N CYS A 16 -3.681 3.362 -2.654 1.00 0.00 N ATOM 220 CA CYS A 16 -3.741 4.809 -2.681 1.00 0.00 C ATOM 221 C CYS A 16 -2.435 5.440 -3.129 1.00 0.00 C ATOM 222 O CYS A 16 -1.736 4.906 -3.991 1.00 0.00 O ATOM 223 CB CYS A 16 -4.191 5.320 -1.315 1.00 0.00 C ATOM 224 SG CYS A 16 -5.743 4.551 -0.753 1.00 0.00 S ATOM 0 H CYS A 16 -3.918 2.955 -1.749 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.475 5.109 -3.429 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.408 5.125 -0.583 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.322 6.401 -1.361 1.00 0.00 H new ATOM 229 N LYS A 17 -2.137 6.601 -2.578 1.00 0.00 N ATOM 230 CA LYS A 17 -0.946 7.346 -2.957 1.00 0.00 C ATOM 231 C LYS A 17 0.246 7.023 -2.075 1.00 0.00 C ATOM 232 O LYS A 17 1.208 6.391 -2.510 1.00 0.00 O ATOM 233 CB LYS A 17 -1.231 8.849 -2.910 1.00 0.00 C ATOM 234 CG LYS A 17 -2.565 9.236 -3.530 1.00 0.00 C ATOM 235 CD LYS A 17 -3.422 10.034 -2.559 1.00 0.00 C ATOM 236 CE LYS A 17 -4.882 10.049 -2.984 1.00 0.00 C ATOM 237 NZ LYS A 17 -5.230 11.281 -3.747 1.00 0.00 N ATOM 0 H LYS A 17 -2.706 7.053 -1.862 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.690 7.046 -3.973 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.212 9.181 -1.872 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.432 9.378 -3.429 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.391 9.824 -4.431 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.100 8.337 -3.834 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.337 9.605 -1.561 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.049 11.057 -2.499 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.090 9.172 -3.597 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.517 9.978 -2.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.234 11.250 -4.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.057 12.117 -3.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.643 11.336 -4.603 1.00 0.00 H new ATOM 251 N HIS A 18 0.187 7.497 -0.841 1.00 0.00 N ATOM 252 CA HIS A 18 1.268 7.301 0.104 1.00 0.00 C ATOM 253 C HIS A 18 1.502 5.829 0.413 1.00 0.00 C ATOM 254 O HIS A 18 2.480 5.471 1.069 1.00 0.00 O ATOM 255 CB HIS A 18 0.983 8.061 1.395 1.00 0.00 C ATOM 256 CG HIS A 18 0.987 9.548 1.228 1.00 0.00 C ATOM 257 ND1 HIS A 18 1.506 10.180 0.117 1.00 0.00 N ATOM 258 CD2 HIS A 18 0.528 10.531 2.038 1.00 0.00 C ATOM 259 CE1 HIS A 18 1.366 11.486 0.250 1.00 0.00 C ATOM 260 NE2 HIS A 18 0.776 11.726 1.407 1.00 0.00 N ATOM 0 H HIS A 18 -0.605 8.023 -0.471 1.00 0.00 H new ATOM 0 HA HIS A 18 2.175 7.689 -0.359 1.00 0.00 H new ATOM 0 HB2 HIS A 18 0.013 7.750 1.783 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.728 7.786 2.141 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.055 10.400 3.000 1.00 0.00 H new ATOM 0 HE1 HIS A 18 1.680 12.231 -0.466 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.542 12.649 1.773 1.00 0.00 H new ATOM 269 N LEU A 19 0.590 4.986 -0.037 1.00 0.00 N ATOM 270 CA LEU A 19 0.691 3.557 0.217 1.00 0.00 C ATOM 271 C LEU A 19 1.425 2.811 -0.890 1.00 0.00 C ATOM 272 O LEU A 19 1.644 3.339 -1.981 1.00 0.00 O ATOM 273 CB LEU A 19 -0.702 2.967 0.396 1.00 0.00 C ATOM 274 CG LEU A 19 -1.353 3.293 1.735 1.00 0.00 C ATOM 275 CD1 LEU A 19 -2.672 4.015 1.529 1.00 0.00 C ATOM 276 CD2 LEU A 19 -1.545 2.027 2.544 1.00 0.00 C ATOM 0 H LEU A 19 -0.228 5.264 -0.579 1.00 0.00 H new ATOM 0 HA LEU A 19 1.275 3.435 1.129 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.344 3.332 -0.406 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.642 1.884 0.288 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.693 3.959 2.292 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.120 4.238 2.497 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.497 4.944 0.987 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.348 3.382 0.954 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.011 2.272 3.498 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.186 1.337 1.994 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.577 1.559 2.722 1.00 0.00 H new ATOM 288 N GLY A 20 1.791 1.570 -0.586 1.00 0.00 N ATOM 289 CA GLY A 20 2.491 0.726 -1.535 1.00 0.00 C ATOM 290 C GLY A 20 2.234 -0.744 -1.268 1.00 0.00 C ATOM 291 O GLY A 20 2.460 -1.226 -0.155 1.00 0.00 O ATOM 0 H GLY A 20 1.611 1.129 0.316 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.173 0.974 -2.548 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.561 0.925 -1.480 1.00 0.00 H new ATOM 295 N CYS A 21 1.746 -1.456 -2.278 1.00 0.00 N ATOM 296 CA CYS A 21 1.443 -2.874 -2.137 1.00 0.00 C ATOM 297 C CYS A 21 2.714 -3.705 -1.999 1.00 0.00 C ATOM 298 O CYS A 21 3.707 -3.458 -2.684 1.00 0.00 O ATOM 299 CB CYS A 21 0.621 -3.373 -3.330 1.00 0.00 C ATOM 300 SG CYS A 21 -0.417 -4.825 -2.964 1.00 0.00 S ATOM 0 H CYS A 21 1.552 -1.073 -3.203 1.00 0.00 H new ATOM 0 HA CYS A 21 0.857 -2.993 -1.226 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.018 -2.563 -3.682 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.299 -3.621 -4.146 1.00 0.00 H new ATOM 405 N TYR A 27 -1.764 -6.454 2.086 1.00 0.00 N ATOM 406 CA TYR A 27 -2.386 -5.142 2.220 1.00 0.00 C ATOM 407 C TYR A 27 -1.466 -4.045 1.703 1.00 0.00 C ATOM 408 O TYR A 27 -0.411 -4.317 1.129 1.00 0.00 O ATOM 409 CB TYR A 27 -2.743 -4.869 3.681 1.00 0.00 C ATOM 410 CG TYR A 27 -1.600 -5.123 4.639 1.00 0.00 C ATOM 411 CD1 TYR A 27 -0.424 -4.390 4.555 1.00 0.00 C ATOM 412 CD2 TYR A 27 -1.698 -6.095 5.627 1.00 0.00 C ATOM 413 CE1 TYR A 27 0.624 -4.619 5.425 1.00 0.00 C ATOM 414 CE2 TYR A 27 -0.655 -6.329 6.503 1.00 0.00 C ATOM 415 CZ TYR A 27 0.503 -5.589 6.396 1.00 0.00 C ATOM 416 OH TYR A 27 1.545 -5.819 7.266 1.00 0.00 O ATOM 0 HA TYR A 27 -3.297 -5.141 1.621 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.066 -3.833 3.780 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.589 -5.495 3.963 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.327 -3.628 3.796 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.604 -6.677 5.712 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.533 -4.041 5.345 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.747 -7.087 7.267 1.00 0.00 H new ATOM 0 HH TYR A 27 1.299 -6.534 7.890 1.00 0.00 H new ATOM 426 N CYS A 28 -1.874 -2.802 1.919 1.00 0.00 N ATOM 427 CA CYS A 28 -1.094 -1.651 1.483 1.00 0.00 C ATOM 428 C CYS A 28 -0.437 -0.964 2.673 1.00 0.00 C ATOM 429 O CYS A 28 -1.098 -0.650 3.664 1.00 0.00 O ATOM 430 CB CYS A 28 -1.985 -0.658 0.736 1.00 0.00 C ATOM 431 SG CYS A 28 -3.015 -1.420 -0.556 1.00 0.00 S ATOM 0 H CYS A 28 -2.744 -2.564 2.395 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.313 -2.004 0.810 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.633 -0.155 1.454 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.357 0.108 0.282 1.00 0.00 H new ATOM 436 N ALA A 29 0.867 -0.732 2.572 1.00 0.00 N ATOM 437 CA ALA A 29 1.608 -0.082 3.643 1.00 0.00 C ATOM 438 C ALA A 29 2.338 1.153 3.130 1.00 0.00 C ATOM 439 O ALA A 29 2.822 1.176 2.001 1.00 0.00 O ATOM 440 CB ALA A 29 2.593 -1.057 4.270 1.00 0.00 C ATOM 0 H ALA A 29 1.431 -0.984 1.760 1.00 0.00 H new ATOM 0 HA ALA A 29 0.896 0.237 4.404 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.140 -0.558 5.069 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.051 -1.909 4.679 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.295 -1.404 3.511 1.00 0.00 H new ATOM 446 N TRP A 30 2.414 2.180 3.969 1.00 0.00 N ATOM 447 CA TRP A 30 3.085 3.418 3.596 1.00 0.00 C ATOM 448 C TRP A 30 4.400 3.125 2.884 1.00 0.00 C ATOM 449 O TRP A 30 5.056 2.120 3.156 1.00 0.00 O ATOM 450 CB TRP A 30 3.339 4.284 4.831 1.00 0.00 C ATOM 451 CG TRP A 30 2.081 4.720 5.517 1.00 0.00 C ATOM 452 CD1 TRP A 30 1.831 4.685 6.855 1.00 0.00 C ATOM 453 CD2 TRP A 30 0.902 5.250 4.900 1.00 0.00 C ATOM 454 NE1 TRP A 30 0.569 5.162 7.114 1.00 0.00 N ATOM 455 CE2 TRP A 30 -0.022 5.516 5.930 1.00 0.00 C ATOM 456 CE3 TRP A 30 0.535 5.529 3.581 1.00 0.00 C ATOM 457 CZ2 TRP A 30 -1.286 6.044 5.680 1.00 0.00 C ATOM 458 CZ3 TRP A 30 -0.719 6.053 3.334 1.00 0.00 C ATOM 459 CH2 TRP A 30 -1.616 6.305 4.379 1.00 0.00 C ATOM 0 H TRP A 30 2.020 2.179 4.910 1.00 0.00 H new ATOM 0 HA TRP A 30 2.434 3.963 2.913 1.00 0.00 H new ATOM 0 HB2 TRP A 30 3.955 3.727 5.537 1.00 0.00 H new ATOM 0 HB3 TRP A 30 3.909 5.166 4.537 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.525 4.333 7.604 1.00 0.00 H new ATOM 0 HE1 TRP A 30 0.142 5.240 8.037 1.00 0.00 H new ATOM 0 HE3 TRP A 30 1.220 5.338 2.768 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -1.980 6.240 6.484 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -1.012 6.272 2.318 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -2.589 6.714 4.153 1.00 0.00 H new