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 -119:sc= -0.296 USER MOD Single : A 12 THR OG1 : rot -28:sc= 0.289 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= -0.0878 X(o=-0.088,f=-0.0017) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 -8.038 2.727 -4.718 1.00 0.00 N ATOM 19 CA CYS A 2 -7.034 3.199 -3.775 1.00 0.00 C ATOM 20 C CYS A 2 -7.267 2.598 -2.401 1.00 0.00 C ATOM 21 O CYS A 2 -8.074 3.075 -1.604 1.00 0.00 O ATOM 22 CB CYS A 2 -7.012 4.740 -3.743 1.00 0.00 C ATOM 23 SG CYS A 2 -7.220 5.542 -2.106 1.00 0.00 S ATOM 0 HA CYS A 2 -6.050 2.867 -4.106 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.065 5.074 -4.166 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.801 5.104 -4.401 1.00 0.00 H new ATOM 28 N ARG A 3 -6.548 1.525 -2.148 1.00 0.00 N ATOM 29 CA ARG A 3 -6.635 0.826 -0.894 1.00 0.00 C ATOM 30 C ARG A 3 -5.705 1.451 0.122 1.00 0.00 C ATOM 31 O ARG A 3 -4.502 1.194 0.138 1.00 0.00 O ATOM 32 CB ARG A 3 -6.305 -0.653 -1.096 1.00 0.00 C ATOM 33 CG ARG A 3 -7.488 -1.600 -0.891 1.00 0.00 C ATOM 34 CD ARG A 3 -8.817 -0.858 -0.881 1.00 0.00 C ATOM 35 NE ARG A 3 -9.958 -1.759 -1.022 1.00 0.00 N ATOM 36 CZ ARG A 3 -10.515 -2.407 -0.005 1.00 0.00 C ATOM 37 NH1 ARG A 3 -10.034 -2.261 1.222 1.00 0.00 N ATOM 38 NH2 ARG A 3 -11.555 -3.204 -0.212 1.00 0.00 N ATOM 0 H ARG A 3 -5.888 1.117 -2.810 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.654 0.904 -0.514 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -5.916 -0.791 -2.105 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.509 -0.932 -0.406 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.496 -2.347 -1.684 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.365 -2.136 0.050 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.911 -0.299 0.050 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.830 -0.130 -1.692 1.00 0.00 H new ATOM 0 HE ARG A 3 -10.349 -1.898 -1.954 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.234 -1.650 1.387 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -10.464 -2.760 2.001 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.929 -3.320 -1.154 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -11.981 -3.700 0.571 1.00 0.00 H new ATOM 52 N TYR A 4 -6.290 2.274 0.972 1.00 0.00 N ATOM 53 CA TYR A 4 -5.544 2.956 2.013 1.00 0.00 C ATOM 54 C TYR A 4 -4.793 1.935 2.864 1.00 0.00 C ATOM 55 O TYR A 4 -4.573 0.802 2.438 1.00 0.00 O ATOM 56 CB TYR A 4 -6.493 3.769 2.896 1.00 0.00 C ATOM 57 CG TYR A 4 -6.028 5.187 3.147 1.00 0.00 C ATOM 58 CD1 TYR A 4 -6.118 6.154 2.154 1.00 0.00 C ATOM 59 CD2 TYR A 4 -5.501 5.558 4.378 1.00 0.00 C ATOM 60 CE1 TYR A 4 -5.695 7.451 2.380 1.00 0.00 C ATOM 61 CE2 TYR A 4 -5.078 6.854 4.612 1.00 0.00 C ATOM 62 CZ TYR A 4 -5.176 7.796 3.609 1.00 0.00 C ATOM 63 OH TYR A 4 -4.756 9.085 3.838 1.00 0.00 O ATOM 0 H TYR A 4 -7.287 2.488 0.961 1.00 0.00 H new ATOM 0 HA TYR A 4 -4.828 3.633 1.548 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -7.477 3.797 2.427 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.610 3.260 3.853 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -6.525 5.889 1.190 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -5.420 4.823 5.165 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -5.771 8.190 1.597 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -4.673 7.127 5.575 1.00 0.00 H new ATOM 0 HH TYR A 4 -4.418 9.161 4.755 1.00 0.00 H new ATOM 73 N LEU A 5 -4.412 2.341 4.065 1.00 0.00 N ATOM 74 CA LEU A 5 -3.694 1.456 4.983 1.00 0.00 C ATOM 75 C LEU A 5 -4.474 0.164 5.225 1.00 0.00 C ATOM 76 O LEU A 5 -5.684 0.193 5.449 1.00 0.00 O ATOM 77 CB LEU A 5 -3.442 2.161 6.315 1.00 0.00 C ATOM 78 CG LEU A 5 -2.002 2.090 6.826 1.00 0.00 C ATOM 79 CD1 LEU A 5 -1.479 3.484 7.126 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.915 1.207 8.062 1.00 0.00 C ATOM 0 H LEU A 5 -4.586 3.277 4.431 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.739 1.204 4.523 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.723 3.209 6.212 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.100 1.727 7.068 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.380 1.648 6.048 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.453 3.418 7.489 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.504 4.085 6.217 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.104 3.951 7.888 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.883 1.169 8.410 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.548 1.618 8.848 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.251 0.200 7.814 1.00 0.00 H new ATOM 92 N PHE A 6 -3.771 -0.967 5.184 1.00 0.00 N ATOM 93 CA PHE A 6 -4.398 -2.267 5.405 1.00 0.00 C ATOM 94 C PHE A 6 -5.376 -2.600 4.286 1.00 0.00 C ATOM 95 O PHE A 6 -6.213 -3.492 4.424 1.00 0.00 O ATOM 96 CB PHE A 6 -5.128 -2.285 6.749 1.00 0.00 C ATOM 97 CG PHE A 6 -4.207 -2.210 7.932 1.00 0.00 C ATOM 98 CD1 PHE A 6 -2.833 -2.263 7.764 1.00 0.00 C ATOM 99 CD2 PHE A 6 -4.718 -2.087 9.215 1.00 0.00 C ATOM 100 CE1 PHE A 6 -1.985 -2.194 8.853 1.00 0.00 C ATOM 101 CE2 PHE A 6 -3.874 -2.018 10.307 1.00 0.00 C ATOM 102 CZ PHE A 6 -2.505 -2.071 10.125 1.00 0.00 C ATOM 0 H PHE A 6 -2.769 -1.008 5.000 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.610 -3.020 5.413 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -5.824 -1.447 6.787 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.722 -3.196 6.818 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.420 -2.359 6.771 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -5.787 -2.045 9.363 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.916 -2.236 8.708 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.284 -1.923 11.302 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.843 -2.016 10.977 1.00 0.00 H new ATOM 112 N GLY A 7 -5.269 -1.878 3.177 1.00 0.00 N ATOM 113 CA GLY A 7 -6.157 -2.111 2.056 1.00 0.00 C ATOM 114 C GLY A 7 -5.705 -3.264 1.181 1.00 0.00 C ATOM 115 O GLY A 7 -4.562 -3.294 0.723 1.00 0.00 O ATOM 0 H GLY A 7 -4.584 -1.136 3.035 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.161 -2.315 2.429 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.219 -1.205 1.453 1.00 0.00 H new ATOM 119 N GLY A 8 -6.608 -4.210 0.937 1.00 0.00 N ATOM 120 CA GLY A 8 -6.280 -5.349 0.100 1.00 0.00 C ATOM 121 C GLY A 8 -5.946 -4.930 -1.318 1.00 0.00 C ATOM 122 O GLY A 8 -6.811 -4.451 -2.051 1.00 0.00 O ATOM 0 H GLY A 8 -7.560 -4.207 1.304 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.433 -5.884 0.530 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.120 -6.043 0.085 1.00 0.00 H new ATOM 126 N CYS A 9 -4.686 -5.100 -1.699 1.00 0.00 N ATOM 127 CA CYS A 9 -4.235 -4.723 -3.033 1.00 0.00 C ATOM 128 C CYS A 9 -3.719 -5.930 -3.808 1.00 0.00 C ATOM 129 O CYS A 9 -3.046 -6.797 -3.249 1.00 0.00 O ATOM 130 CB CYS A 9 -3.130 -3.672 -2.932 1.00 0.00 C ATOM 131 SG CYS A 9 -1.867 -4.047 -1.672 1.00 0.00 S ATOM 0 H CYS A 9 -3.959 -5.496 -1.104 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.089 -4.311 -3.570 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.643 -3.576 -3.903 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.581 -2.706 -2.704 1.00 0.00 H new ATOM 136 N LYS A 10 -4.022 -5.970 -5.103 1.00 0.00 N ATOM 137 CA LYS A 10 -3.570 -7.060 -5.958 1.00 0.00 C ATOM 138 C LYS A 10 -2.137 -6.809 -6.408 1.00 0.00 C ATOM 139 O LYS A 10 -1.413 -7.730 -6.782 1.00 0.00 O ATOM 140 CB LYS A 10 -4.490 -7.208 -7.172 1.00 0.00 C ATOM 141 CG LYS A 10 -4.415 -8.575 -7.828 1.00 0.00 C ATOM 142 CD LYS A 10 -5.750 -9.301 -7.758 1.00 0.00 C ATOM 143 CE LYS A 10 -6.763 -8.701 -8.720 1.00 0.00 C ATOM 144 NZ LYS A 10 -7.151 -9.665 -9.786 1.00 0.00 N ATOM 0 H LYS A 10 -4.578 -5.261 -5.581 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.604 -7.988 -5.387 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.518 -7.018 -6.864 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.232 -6.446 -7.908 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.114 -8.464 -8.870 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.648 -9.174 -7.337 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.604 -10.355 -7.993 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.139 -9.252 -6.741 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.651 -8.393 -8.168 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.344 -7.804 -9.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.843 -9.219 -10.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.308 -9.940 -10.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.574 -10.510 -9.352 1.00 0.00 H new ATOM 158 N THR A 11 -1.741 -5.546 -6.344 1.00 0.00 N ATOM 159 CA THR A 11 -0.397 -5.130 -6.718 1.00 0.00 C ATOM 160 C THR A 11 -0.075 -3.789 -6.091 1.00 0.00 C ATOM 161 O THR A 11 -0.888 -3.218 -5.367 1.00 0.00 O ATOM 162 CB THR A 11 -0.244 -5.026 -8.237 1.00 0.00 C ATOM 163 OG1 THR A 11 0.252 -3.752 -8.611 1.00 0.00 O ATOM 164 CG2 THR A 11 -1.537 -5.243 -8.988 1.00 0.00 C ATOM 0 H THR A 11 -2.341 -4.782 -6.032 1.00 0.00 H new ATOM 0 HA THR A 11 0.296 -5.888 -6.353 1.00 0.00 H new ATOM 0 HB THR A 11 0.455 -5.819 -8.504 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.401 -3.303 -9.187 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.355 -5.155 -10.059 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.924 -6.238 -8.766 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.266 -4.493 -8.681 1.00 0.00 H new ATOM 172 N THR A 12 1.109 -3.284 -6.392 1.00 0.00 N ATOM 173 CA THR A 12 1.535 -1.996 -5.866 1.00 0.00 C ATOM 174 C THR A 12 0.661 -0.877 -6.418 1.00 0.00 C ATOM 175 O THR A 12 0.434 0.133 -5.754 1.00 0.00 O ATOM 176 CB THR A 12 2.992 -1.729 -6.217 1.00 0.00 C ATOM 177 OG1 THR A 12 3.855 -2.527 -5.426 1.00 0.00 O ATOM 178 CG2 THR A 12 3.377 -0.286 -6.016 1.00 0.00 C ATOM 0 H THR A 12 1.791 -3.743 -6.996 1.00 0.00 H new ATOM 0 HA THR A 12 1.432 -2.024 -4.781 1.00 0.00 H new ATOM 0 HB THR A 12 3.098 -1.980 -7.273 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.424 -2.724 -4.568 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.426 -0.149 -6.280 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.757 0.348 -6.650 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.227 -0.012 -4.972 1.00 0.00 H new ATOM 186 N SER A 13 0.181 -1.066 -7.639 1.00 0.00 N ATOM 187 CA SER A 13 -0.664 -0.081 -8.289 1.00 0.00 C ATOM 188 C SER A 13 -2.133 -0.292 -7.936 1.00 0.00 C ATOM 189 O SER A 13 -3.024 0.094 -8.692 1.00 0.00 O ATOM 190 CB SER A 13 -0.475 -0.136 -9.806 1.00 0.00 C ATOM 191 OG SER A 13 -0.354 1.164 -10.353 1.00 0.00 O ATOM 0 H SER A 13 0.365 -1.898 -8.200 1.00 0.00 H new ATOM 0 HA SER A 13 -0.367 0.904 -7.928 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.416 -0.718 -10.044 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.322 -0.648 -10.263 1.00 0.00 H new ATOM 0 HG SER A 13 -0.233 1.101 -11.323 1.00 0.00 H new ATOM 197 N ASP A 14 -2.381 -0.907 -6.782 1.00 0.00 N ATOM 198 CA ASP A 14 -3.742 -1.169 -6.331 1.00 0.00 C ATOM 199 C ASP A 14 -4.047 -0.408 -5.044 1.00 0.00 C ATOM 200 O ASP A 14 -5.133 -0.539 -4.479 1.00 0.00 O ATOM 201 CB ASP A 14 -3.947 -2.668 -6.109 1.00 0.00 C ATOM 202 CG ASP A 14 -4.402 -3.382 -7.367 1.00 0.00 C ATOM 203 OD1 ASP A 14 -4.215 -2.824 -8.468 1.00 0.00 O ATOM 204 OD2 ASP A 14 -4.950 -4.499 -7.251 1.00 0.00 O ATOM 0 H ASP A 14 -1.656 -1.233 -6.143 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.427 -0.825 -7.106 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.015 -3.112 -5.760 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.686 -2.818 -5.322 1.00 0.00 H new ATOM 209 N CYS A 15 -3.086 0.390 -4.582 1.00 0.00 N ATOM 210 CA CYS A 15 -3.263 1.167 -3.360 1.00 0.00 C ATOM 211 C CYS A 15 -3.263 2.660 -3.648 1.00 0.00 C ATOM 212 O CYS A 15 -2.904 3.101 -4.740 1.00 0.00 O ATOM 213 CB CYS A 15 -2.163 0.846 -2.344 1.00 0.00 C ATOM 214 SG CYS A 15 -1.911 -0.933 -2.062 1.00 0.00 S ATOM 0 H CYS A 15 -2.180 0.514 -5.035 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.231 0.891 -2.941 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.226 1.285 -2.688 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.409 1.322 -1.395 1.00 0.00 H new ATOM 219 N CYS A 16 -3.674 3.424 -2.649 1.00 0.00 N ATOM 220 CA CYS A 16 -3.740 4.869 -2.748 1.00 0.00 C ATOM 221 C CYS A 16 -2.411 5.484 -3.155 1.00 0.00 C ATOM 222 O CYS A 16 -1.682 4.929 -3.979 1.00 0.00 O ATOM 223 CB CYS A 16 -4.257 5.441 -1.430 1.00 0.00 C ATOM 224 SG CYS A 16 -5.824 4.690 -0.895 1.00 0.00 S ATOM 0 H CYS A 16 -3.972 3.056 -1.745 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.437 5.130 -3.544 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.505 5.290 -0.655 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.394 6.517 -1.536 1.00 0.00 H new ATOM 229 N LYS A 17 -2.125 6.649 -2.612 1.00 0.00 N ATOM 230 CA LYS A 17 -0.906 7.375 -2.951 1.00 0.00 C ATOM 231 C LYS A 17 0.238 7.056 -2.007 1.00 0.00 C ATOM 232 O LYS A 17 1.215 6.410 -2.385 1.00 0.00 O ATOM 233 CB LYS A 17 -1.171 8.881 -2.949 1.00 0.00 C ATOM 234 CG LYS A 17 -0.340 9.643 -3.968 1.00 0.00 C ATOM 235 CD LYS A 17 -1.180 10.664 -4.720 1.00 0.00 C ATOM 236 CE LYS A 17 -1.482 10.202 -6.135 1.00 0.00 C ATOM 237 NZ LYS A 17 -2.946 10.113 -6.390 1.00 0.00 N ATOM 0 H LYS A 17 -2.720 7.120 -1.930 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.609 7.052 -3.949 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.228 9.056 -3.149 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.965 9.277 -1.955 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.483 10.148 -3.463 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.102 8.942 -4.676 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.114 10.834 -4.184 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.653 11.618 -4.752 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.031 10.894 -6.847 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.024 9.227 -6.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.110 9.794 -7.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.373 9.434 -5.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.380 11.048 -6.254 1.00 0.00 H new ATOM 251 N HIS A 18 0.118 7.548 -0.784 1.00 0.00 N ATOM 252 CA HIS A 18 1.146 7.362 0.219 1.00 0.00 C ATOM 253 C HIS A 18 1.373 5.891 0.541 1.00 0.00 C ATOM 254 O HIS A 18 2.319 5.541 1.246 1.00 0.00 O ATOM 255 CB HIS A 18 0.781 8.123 1.491 1.00 0.00 C ATOM 256 CG HIS A 18 0.662 9.602 1.290 1.00 0.00 C ATOM 257 ND1 HIS A 18 0.155 10.454 2.249 1.00 0.00 N ATOM 258 CD2 HIS A 18 0.988 10.382 0.231 1.00 0.00 C ATOM 259 CE1 HIS A 18 0.171 11.693 1.788 1.00 0.00 C ATOM 260 NE2 HIS A 18 0.671 11.676 0.566 1.00 0.00 N ATOM 0 H HIS A 18 -0.689 8.083 -0.464 1.00 0.00 H new ATOM 0 HA HIS A 18 2.076 7.756 -0.190 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -0.164 7.740 1.875 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.537 7.928 2.251 1.00 0.00 H new ATOM 0 HD2 HIS A 18 1.417 10.049 -0.702 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.167 12.570 2.320 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.801 12.492 -0.032 1.00 0.00 H new ATOM 269 N LEU A 19 0.498 5.037 0.039 1.00 0.00 N ATOM 270 CA LEU A 19 0.607 3.607 0.296 1.00 0.00 C ATOM 271 C LEU A 19 1.237 2.850 -0.868 1.00 0.00 C ATOM 272 O LEU A 19 1.310 3.347 -1.991 1.00 0.00 O ATOM 273 CB LEU A 19 -0.768 3.022 0.600 1.00 0.00 C ATOM 274 CG LEU A 19 -1.306 3.355 1.988 1.00 0.00 C ATOM 275 CD1 LEU A 19 -2.613 4.117 1.887 1.00 0.00 C ATOM 276 CD2 LEU A 19 -1.481 2.088 2.804 1.00 0.00 C ATOM 0 H LEU A 19 -0.293 5.305 -0.547 1.00 0.00 H new ATOM 0 HA LEU A 19 1.263 3.489 1.158 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.475 3.384 -0.146 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.719 1.938 0.494 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.583 3.993 2.496 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.980 4.345 2.888 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.451 5.046 1.340 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.349 3.509 1.361 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.865 2.342 3.792 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.184 1.425 2.300 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.519 1.586 2.907 1.00 0.00 H new ATOM 288 N GLY A 20 1.675 1.629 -0.575 1.00 0.00 N ATOM 289 CA GLY A 20 2.286 0.776 -1.576 1.00 0.00 C ATOM 290 C GLY A 20 2.088 -0.691 -1.247 1.00 0.00 C ATOM 291 O GLY A 20 2.244 -1.095 -0.094 1.00 0.00 O ATOM 0 H GLY A 20 1.615 1.211 0.354 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.855 0.993 -2.553 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.352 0.995 -1.642 1.00 0.00 H new ATOM 295 N CYS A 21 1.730 -1.490 -2.246 1.00 0.00 N ATOM 296 CA CYS A 21 1.496 -2.911 -2.027 1.00 0.00 C ATOM 297 C CYS A 21 2.806 -3.667 -1.832 1.00 0.00 C ATOM 298 O CYS A 21 3.651 -3.713 -2.728 1.00 0.00 O ATOM 299 CB CYS A 21 0.706 -3.510 -3.189 1.00 0.00 C ATOM 300 SG CYS A 21 -0.360 -4.912 -2.725 1.00 0.00 S ATOM 0 H CYS A 21 1.596 -1.180 -3.209 1.00 0.00 H new ATOM 0 HA CYS A 21 0.910 -3.013 -1.114 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.088 -2.730 -3.633 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.405 -3.839 -3.958 1.00 0.00 H new ATOM 405 N TYR A 27 -1.578 -6.408 1.714 1.00 0.00 N ATOM 406 CA TYR A 27 -2.226 -5.134 2.008 1.00 0.00 C ATOM 407 C TYR A 27 -1.368 -3.968 1.543 1.00 0.00 C ATOM 408 O TYR A 27 -0.403 -4.145 0.800 1.00 0.00 O ATOM 409 CB TYR A 27 -2.520 -4.998 3.503 1.00 0.00 C ATOM 410 CG TYR A 27 -1.286 -5.012 4.377 1.00 0.00 C ATOM 411 CD1 TYR A 27 -0.027 -5.236 3.835 1.00 0.00 C ATOM 412 CD2 TYR A 27 -1.382 -4.800 5.747 1.00 0.00 C ATOM 413 CE1 TYR A 27 1.101 -5.249 4.633 1.00 0.00 C ATOM 414 CE2 TYR A 27 -0.259 -4.809 6.551 1.00 0.00 C ATOM 415 CZ TYR A 27 0.978 -5.034 5.990 1.00 0.00 C ATOM 416 OH TYR A 27 2.100 -5.045 6.789 1.00 0.00 O ATOM 0 HA TYR A 27 -3.170 -5.114 1.464 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.062 -4.068 3.673 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.178 -5.811 3.809 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.072 -5.403 2.773 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.351 -4.625 6.191 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.073 -5.426 4.197 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.351 -4.640 7.614 1.00 0.00 H new ATOM 0 HH TYR A 27 1.841 -4.876 7.719 1.00 0.00 H new ATOM 426 N CYS A 28 -1.735 -2.775 1.987 1.00 0.00 N ATOM 427 CA CYS A 28 -1.008 -1.567 1.621 1.00 0.00 C ATOM 428 C CYS A 28 -0.362 -0.921 2.842 1.00 0.00 C ATOM 429 O CYS A 28 -0.945 -0.895 3.927 1.00 0.00 O ATOM 430 CB CYS A 28 -1.951 -0.572 0.944 1.00 0.00 C ATOM 431 SG CYS A 28 -2.975 -1.304 -0.373 1.00 0.00 S ATOM 0 H CYS A 28 -2.533 -2.617 2.602 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.217 -1.847 0.925 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.605 -0.135 1.699 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.362 0.243 0.522 1.00 0.00 H new ATOM 436 N ALA A 29 0.844 -0.397 2.656 1.00 0.00 N ATOM 437 CA ALA A 29 1.573 0.255 3.735 1.00 0.00 C ATOM 438 C ALA A 29 2.279 1.506 3.230 1.00 0.00 C ATOM 439 O ALA A 29 2.715 1.563 2.080 1.00 0.00 O ATOM 440 CB ALA A 29 2.575 -0.708 4.353 1.00 0.00 C ATOM 0 H ALA A 29 1.338 -0.412 1.764 1.00 0.00 H new ATOM 0 HA ALA A 29 0.858 0.553 4.501 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.112 -0.207 5.158 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.048 -1.574 4.753 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.284 -1.034 3.592 1.00 0.00 H new ATOM 446 N TRP A 30 2.387 2.513 4.093 1.00 0.00 N ATOM 447 CA TRP A 30 3.038 3.763 3.722 1.00 0.00 C ATOM 448 C TRP A 30 4.341 3.500 2.980 1.00 0.00 C ATOM 449 O TRP A 30 5.050 2.536 3.270 1.00 0.00 O ATOM 450 CB TRP A 30 3.319 4.619 4.957 1.00 0.00 C ATOM 451 CG TRP A 30 2.084 5.067 5.679 1.00 0.00 C ATOM 452 CD1 TRP A 30 1.907 5.095 7.029 1.00 0.00 C ATOM 453 CD2 TRP A 30 0.865 5.556 5.103 1.00 0.00 C ATOM 454 NE1 TRP A 30 0.657 5.571 7.334 1.00 0.00 N ATOM 455 CE2 TRP A 30 -0.003 5.861 6.169 1.00 0.00 C ATOM 456 CE3 TRP A 30 0.419 5.769 3.793 1.00 0.00 C ATOM 457 CZ2 TRP A 30 -1.286 6.364 5.966 1.00 0.00 C ATOM 458 CZ3 TRP A 30 -0.855 6.268 3.595 1.00 0.00 C ATOM 459 CH2 TRP A 30 -1.694 6.559 4.676 1.00 0.00 C ATOM 0 H TRP A 30 2.033 2.487 5.049 1.00 0.00 H new ATOM 0 HA TRP A 30 2.358 4.302 3.063 1.00 0.00 H new ATOM 0 HB2 TRP A 30 3.945 4.051 5.646 1.00 0.00 H new ATOM 0 HB3 TRP A 30 3.891 5.497 4.656 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.645 4.787 7.755 1.00 0.00 H new ATOM 0 HE1 TRP A 30 0.281 5.690 8.275 1.00 0.00 H new ATOM 0 HE3 TRP A 30 1.059 5.547 2.952 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -1.935 6.592 6.798 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -1.209 6.436 2.588 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -2.685 6.946 4.487 1.00 0.00 H new