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 -109:sc=-0.00798! USER MOD Single : A 12 THR OG1 : rot -1:sc= 0.769 USER MOD Single : A 13 SER OG : rot -35:sc= 0.44 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 -8.543 3.137 -4.721 1.00 0.00 N ATOM 19 CA CYS A 2 -7.281 3.157 -3.991 1.00 0.00 C ATOM 20 C CYS A 2 -7.453 2.634 -2.577 1.00 0.00 C ATOM 21 O CYS A 2 -8.174 3.204 -1.759 1.00 0.00 O ATOM 22 CB CYS A 2 -6.697 4.573 -3.985 1.00 0.00 C ATOM 23 SG CYS A 2 -7.025 5.559 -2.477 1.00 0.00 S ATOM 0 HA CYS A 2 -6.581 2.494 -4.500 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.618 4.502 -4.123 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.094 5.114 -4.844 1.00 0.00 H new ATOM 28 N ARG A 3 -6.777 1.532 -2.313 1.00 0.00 N ATOM 29 CA ARG A 3 -6.819 0.893 -1.022 1.00 0.00 C ATOM 30 C ARG A 3 -5.876 1.577 -0.057 1.00 0.00 C ATOM 31 O ARG A 3 -4.656 1.439 -0.146 1.00 0.00 O ATOM 32 CB ARG A 3 -6.458 -0.590 -1.165 1.00 0.00 C ATOM 33 CG ARG A 3 -7.611 -1.560 -0.906 1.00 0.00 C ATOM 34 CD ARG A 3 -8.961 -0.858 -0.887 1.00 0.00 C ATOM 35 NE ARG A 3 -10.075 -1.786 -1.065 1.00 0.00 N ATOM 36 CZ ARG A 3 -10.493 -2.626 -0.124 1.00 0.00 C ATOM 37 NH1 ARG A 3 -9.885 -2.663 1.055 1.00 0.00 N ATOM 38 NH2 ARG A 3 -11.520 -3.430 -0.358 1.00 0.00 N ATOM 0 H ARG A 3 -6.183 1.058 -2.993 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.830 0.975 -0.622 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -6.078 -0.761 -2.172 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.647 -0.820 -0.474 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.615 -2.331 -1.677 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.452 -2.064 0.047 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.079 -0.330 0.059 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.988 -0.107 -1.677 1.00 0.00 H new ATOM 0 HE ARG A 3 -10.560 -1.789 -1.963 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.095 -2.046 1.241 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -10.208 -3.309 1.775 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.992 -3.405 -1.262 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -11.839 -4.074 0.366 1.00 0.00 H new ATOM 52 N TYR A 4 -6.462 2.311 0.870 1.00 0.00 N ATOM 53 CA TYR A 4 -5.692 3.025 1.869 1.00 0.00 C ATOM 54 C TYR A 4 -4.840 2.044 2.668 1.00 0.00 C ATOM 55 O TYR A 4 -4.539 0.945 2.202 1.00 0.00 O ATOM 56 CB TYR A 4 -6.619 3.797 2.807 1.00 0.00 C ATOM 57 CG TYR A 4 -6.025 5.097 3.298 1.00 0.00 C ATOM 58 CD1 TYR A 4 -5.379 5.957 2.420 1.00 0.00 C ATOM 59 CD2 TYR A 4 -6.104 5.461 4.636 1.00 0.00 C ATOM 60 CE1 TYR A 4 -4.830 7.146 2.861 1.00 0.00 C ATOM 61 CE2 TYR A 4 -5.558 6.646 5.085 1.00 0.00 C ATOM 62 CZ TYR A 4 -4.923 7.486 4.195 1.00 0.00 C ATOM 63 OH TYR A 4 -4.376 8.668 4.639 1.00 0.00 O ATOM 0 H TYR A 4 -7.472 2.428 0.951 1.00 0.00 H new ATOM 0 HA TYR A 4 -5.039 3.736 1.363 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -7.556 4.006 2.290 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.861 3.169 3.665 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -5.304 5.692 1.376 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -6.601 4.806 5.336 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -4.331 7.805 2.166 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -5.628 6.914 6.129 1.00 0.00 H new ATOM 0 HH TYR A 4 -4.529 8.757 5.603 1.00 0.00 H new ATOM 73 N LEU A 5 -4.463 2.444 3.872 1.00 0.00 N ATOM 74 CA LEU A 5 -3.650 1.595 4.741 1.00 0.00 C ATOM 75 C LEU A 5 -4.445 0.391 5.234 1.00 0.00 C ATOM 76 O LEU A 5 -5.534 0.533 5.787 1.00 0.00 O ATOM 77 CB LEU A 5 -3.114 2.393 5.933 1.00 0.00 C ATOM 78 CG LEU A 5 -1.958 1.727 6.685 1.00 0.00 C ATOM 79 CD1 LEU A 5 -0.669 1.829 5.884 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.781 2.353 8.060 1.00 0.00 C ATOM 0 H LEU A 5 -4.705 3.350 4.273 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.807 1.233 4.153 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.784 3.370 5.579 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.931 2.567 6.633 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.199 0.672 6.816 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.141 1.350 6.435 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.798 1.332 4.923 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.425 2.879 5.720 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.955 1.866 8.578 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.565 3.416 7.951 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.697 2.227 8.638 1.00 0.00 H new ATOM 92 N PHE A 6 -3.884 -0.799 5.028 1.00 0.00 N ATOM 93 CA PHE A 6 -4.532 -2.035 5.449 1.00 0.00 C ATOM 94 C PHE A 6 -5.585 -2.473 4.435 1.00 0.00 C ATOM 95 O PHE A 6 -6.466 -3.275 4.747 1.00 0.00 O ATOM 96 CB PHE A 6 -5.175 -1.858 6.827 1.00 0.00 C ATOM 97 CG PHE A 6 -4.832 -2.956 7.795 1.00 0.00 C ATOM 98 CD1 PHE A 6 -4.607 -4.246 7.345 1.00 0.00 C ATOM 99 CD2 PHE A 6 -4.734 -2.696 9.154 1.00 0.00 C ATOM 100 CE1 PHE A 6 -4.291 -5.259 8.231 1.00 0.00 C ATOM 101 CE2 PHE A 6 -4.418 -3.705 10.043 1.00 0.00 C ATOM 102 CZ PHE A 6 -4.197 -4.988 9.583 1.00 0.00 C ATOM 0 H PHE A 6 -2.981 -0.931 4.572 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.769 -2.811 5.510 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.859 -0.903 7.247 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.258 -1.812 6.711 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -4.679 -4.463 6.290 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -4.906 -1.695 9.521 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.118 -6.261 7.867 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.344 -3.490 11.099 1.00 0.00 H new ATOM 0 HZ PHE A 6 -3.951 -5.778 10.278 1.00 0.00 H new ATOM 112 N GLY A 7 -5.489 -1.940 3.221 1.00 0.00 N ATOM 113 CA GLY A 7 -6.440 -2.289 2.183 1.00 0.00 C ATOM 114 C GLY A 7 -5.906 -3.337 1.226 1.00 0.00 C ATOM 115 O GLY A 7 -4.831 -3.173 0.650 1.00 0.00 O ATOM 0 H GLY A 7 -4.770 -1.274 2.938 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.356 -2.658 2.645 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.704 -1.392 1.622 1.00 0.00 H new ATOM 119 N GLY A 8 -6.662 -4.419 1.053 1.00 0.00 N ATOM 120 CA GLY A 8 -6.246 -5.481 0.157 1.00 0.00 C ATOM 121 C GLY A 8 -5.815 -4.964 -1.202 1.00 0.00 C ATOM 122 O GLY A 8 -6.522 -4.169 -1.824 1.00 0.00 O ATOM 0 H GLY A 8 -7.556 -4.578 1.519 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.421 -6.031 0.610 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.068 -6.186 0.029 1.00 0.00 H new ATOM 126 N CYS A 9 -4.648 -5.408 -1.661 1.00 0.00 N ATOM 127 CA CYS A 9 -4.123 -4.979 -2.954 1.00 0.00 C ATOM 128 C CYS A 9 -3.360 -6.104 -3.647 1.00 0.00 C ATOM 129 O CYS A 9 -2.516 -6.761 -3.037 1.00 0.00 O ATOM 130 CB CYS A 9 -3.205 -3.767 -2.777 1.00 0.00 C ATOM 131 SG CYS A 9 -1.879 -4.010 -1.548 1.00 0.00 S ATOM 0 H CYS A 9 -4.049 -6.063 -1.158 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.971 -4.705 -3.581 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.754 -3.523 -3.739 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.808 -2.909 -2.480 1.00 0.00 H new ATOM 136 N LYS A 10 -3.653 -6.312 -4.929 1.00 0.00 N ATOM 137 CA LYS A 10 -2.984 -7.345 -5.709 1.00 0.00 C ATOM 138 C LYS A 10 -1.622 -6.852 -6.175 1.00 0.00 C ATOM 139 O LYS A 10 -0.726 -7.642 -6.474 1.00 0.00 O ATOM 140 CB LYS A 10 -3.838 -7.751 -6.913 1.00 0.00 C ATOM 141 CG LYS A 10 -4.346 -9.184 -6.849 1.00 0.00 C ATOM 142 CD LYS A 10 -5.787 -9.287 -7.317 1.00 0.00 C ATOM 143 CE LYS A 10 -5.933 -10.287 -8.453 1.00 0.00 C ATOM 144 NZ LYS A 10 -6.337 -11.634 -7.961 1.00 0.00 N ATOM 0 H LYS A 10 -4.350 -5.777 -5.448 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.845 -8.220 -5.074 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.691 -7.076 -6.986 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.251 -7.623 -7.823 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.715 -9.822 -7.468 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.268 -9.553 -5.826 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.421 -9.587 -6.483 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.135 -8.308 -7.646 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.675 -9.923 -9.164 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.988 -10.366 -8.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.425 -12.286 -8.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.617 -11.993 -7.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.251 -11.564 -7.470 1.00 0.00 H new ATOM 158 N THR A 11 -1.477 -5.535 -6.214 1.00 0.00 N ATOM 159 CA THR A 11 -0.226 -4.907 -6.624 1.00 0.00 C ATOM 160 C THR A 11 -0.064 -3.557 -5.953 1.00 0.00 C ATOM 161 O THR A 11 -0.906 -3.135 -5.160 1.00 0.00 O ATOM 162 CB THR A 11 -0.166 -4.725 -8.143 1.00 0.00 C ATOM 163 OG1 THR A 11 0.136 -3.383 -8.482 1.00 0.00 O ATOM 164 CG2 THR A 11 -1.452 -5.086 -8.844 1.00 0.00 C ATOM 0 H THR A 11 -2.215 -4.876 -5.965 1.00 0.00 H new ATOM 0 HA THR A 11 0.586 -5.567 -6.318 1.00 0.00 H new ATOM 0 HB THR A 11 0.618 -5.405 -8.476 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.658 -2.956 -8.865 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.337 -4.933 -9.917 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.691 -6.132 -8.650 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.259 -4.455 -8.472 1.00 0.00 H new ATOM 172 N THR A 12 1.020 -2.878 -6.292 1.00 0.00 N ATOM 173 CA THR A 12 1.295 -1.563 -5.737 1.00 0.00 C ATOM 174 C THR A 12 0.366 -0.522 -6.353 1.00 0.00 C ATOM 175 O THR A 12 0.041 0.486 -5.726 1.00 0.00 O ATOM 176 CB THR A 12 2.754 -1.175 -5.980 1.00 0.00 C ATOM 177 OG1 THR A 12 3.602 -1.792 -5.029 1.00 0.00 O ATOM 178 CG2 THR A 12 2.986 0.317 -5.909 1.00 0.00 C ATOM 0 H THR A 12 1.724 -3.216 -6.949 1.00 0.00 H new ATOM 0 HA THR A 12 1.118 -1.599 -4.662 1.00 0.00 H new ATOM 0 HB THR A 12 2.986 -1.517 -6.989 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.063 -2.319 -4.403 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.040 0.530 -6.090 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.380 0.816 -6.665 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.706 0.682 -4.921 1.00 0.00 H new ATOM 186 N SER A 13 -0.057 -0.778 -7.585 1.00 0.00 N ATOM 187 CA SER A 13 -0.945 0.127 -8.292 1.00 0.00 C ATOM 188 C SER A 13 -2.395 -0.093 -7.870 1.00 0.00 C ATOM 189 O SER A 13 -3.312 0.508 -8.427 1.00 0.00 O ATOM 190 CB SER A 13 -0.807 -0.064 -9.802 1.00 0.00 C ATOM 191 OG SER A 13 -1.482 0.960 -10.512 1.00 0.00 O ATOM 0 H SER A 13 0.204 -1.610 -8.114 1.00 0.00 H new ATOM 0 HA SER A 13 -0.661 1.148 -8.035 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.248 -0.065 -10.076 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.212 -1.035 -10.087 1.00 0.00 H new ATOM 0 HG SER A 13 -2.289 1.221 -10.021 1.00 0.00 H new ATOM 197 N ASP A 14 -2.594 -0.963 -6.885 1.00 0.00 N ATOM 198 CA ASP A 14 -3.930 -1.267 -6.390 1.00 0.00 C ATOM 199 C ASP A 14 -4.210 -0.534 -5.082 1.00 0.00 C ATOM 200 O ASP A 14 -5.178 -0.843 -4.387 1.00 0.00 O ATOM 201 CB ASP A 14 -4.086 -2.775 -6.188 1.00 0.00 C ATOM 202 CG ASP A 14 -4.534 -3.486 -7.449 1.00 0.00 C ATOM 203 OD1 ASP A 14 -4.796 -2.798 -8.457 1.00 0.00 O ATOM 204 OD2 ASP A 14 -4.626 -4.732 -7.429 1.00 0.00 O ATOM 0 H ASP A 14 -1.845 -1.470 -6.414 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.652 -0.928 -7.133 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.136 -3.194 -5.856 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.810 -2.959 -5.394 1.00 0.00 H new ATOM 209 N CYS A 15 -3.357 0.429 -4.746 1.00 0.00 N ATOM 210 CA CYS A 15 -3.522 1.189 -3.516 1.00 0.00 C ATOM 211 C CYS A 15 -3.509 2.688 -3.780 1.00 0.00 C ATOM 212 O CYS A 15 -3.442 3.139 -4.924 1.00 0.00 O ATOM 213 CB CYS A 15 -2.417 0.833 -2.517 1.00 0.00 C ATOM 214 SG CYS A 15 -2.192 -0.957 -2.270 1.00 0.00 S ATOM 0 H CYS A 15 -2.549 0.699 -5.307 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.492 0.924 -3.095 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.477 1.263 -2.862 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.646 1.296 -1.557 1.00 0.00 H new ATOM 219 N CYS A 16 -3.590 3.446 -2.698 1.00 0.00 N ATOM 220 CA CYS A 16 -3.609 4.901 -2.758 1.00 0.00 C ATOM 221 C CYS A 16 -2.256 5.495 -3.122 1.00 0.00 C ATOM 222 O CYS A 16 -1.513 4.928 -3.922 1.00 0.00 O ATOM 223 CB CYS A 16 -4.161 5.449 -1.446 1.00 0.00 C ATOM 224 SG CYS A 16 -5.808 4.775 -1.044 1.00 0.00 S ATOM 0 H CYS A 16 -3.645 3.070 -1.751 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.270 5.206 -3.569 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.469 5.213 -0.638 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.222 6.536 -1.507 1.00 0.00 H new ATOM 229 N LYS A 17 -1.971 6.662 -2.575 1.00 0.00 N ATOM 230 CA LYS A 17 -0.735 7.372 -2.888 1.00 0.00 C ATOM 231 C LYS A 17 0.387 7.018 -1.933 1.00 0.00 C ATOM 232 O LYS A 17 1.358 6.356 -2.305 1.00 0.00 O ATOM 233 CB LYS A 17 -0.976 8.883 -2.856 1.00 0.00 C ATOM 234 CG LYS A 17 -2.422 9.277 -3.120 1.00 0.00 C ATOM 235 CD LYS A 17 -3.136 9.664 -1.835 1.00 0.00 C ATOM 236 CE LYS A 17 -4.470 10.336 -2.120 1.00 0.00 C ATOM 237 NZ LYS A 17 -4.723 11.483 -1.204 1.00 0.00 N ATOM 0 H LYS A 17 -2.577 7.143 -1.910 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.430 7.063 -3.888 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.675 9.270 -1.882 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.337 9.360 -3.599 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.451 10.112 -3.820 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.946 8.447 -3.593 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.298 8.775 -1.226 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.505 10.337 -1.255 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.487 10.686 -3.152 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.273 9.606 -2.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.642 11.913 -1.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.733 11.146 -0.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.971 12.192 -1.320 1.00 0.00 H new ATOM 251 N HIS A 18 0.257 7.487 -0.705 1.00 0.00 N ATOM 252 CA HIS A 18 1.265 7.251 0.307 1.00 0.00 C ATOM 253 C HIS A 18 1.471 5.765 0.560 1.00 0.00 C ATOM 254 O HIS A 18 2.415 5.364 1.241 1.00 0.00 O ATOM 255 CB HIS A 18 0.878 7.953 1.605 1.00 0.00 C ATOM 256 CG HIS A 18 1.270 9.397 1.637 1.00 0.00 C ATOM 257 ND1 HIS A 18 1.888 9.987 2.719 1.00 0.00 N ATOM 258 CD2 HIS A 18 1.133 10.371 0.707 1.00 0.00 C ATOM 259 CE1 HIS A 18 2.115 11.261 2.453 1.00 0.00 C ATOM 260 NE2 HIS A 18 1.668 11.518 1.238 1.00 0.00 N ATOM 0 H HIS A 18 -0.541 8.036 -0.386 1.00 0.00 H new ATOM 0 HA HIS A 18 2.206 7.660 -0.061 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -0.200 7.873 1.746 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.348 7.438 2.443 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.686 10.265 -0.270 1.00 0.00 H new ATOM 0 HE1 HIS A 18 2.586 11.971 3.117 1.00 0.00 H new ATOM 0 HE2 HIS A 18 1.713 12.423 0.769 1.00 0.00 H new ATOM 269 N LEU A 19 0.569 4.954 0.032 1.00 0.00 N ATOM 270 CA LEU A 19 0.641 3.514 0.227 1.00 0.00 C ATOM 271 C LEU A 19 1.323 2.786 -0.923 1.00 0.00 C ATOM 272 O LEU A 19 1.233 3.184 -2.084 1.00 0.00 O ATOM 273 CB LEU A 19 -0.759 2.951 0.424 1.00 0.00 C ATOM 274 CG LEU A 19 -1.358 3.269 1.785 1.00 0.00 C ATOM 275 CD1 LEU A 19 -2.794 3.731 1.641 1.00 0.00 C ATOM 276 CD2 LEU A 19 -1.260 2.062 2.699 1.00 0.00 C ATOM 0 H LEU A 19 -0.220 5.267 -0.534 1.00 0.00 H new ATOM 0 HA LEU A 19 1.251 3.349 1.115 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.413 3.347 -0.353 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.728 1.869 0.294 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.789 4.082 2.236 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.205 3.954 2.626 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.827 4.628 1.023 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.384 2.944 1.171 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.693 2.305 3.670 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.804 1.227 2.258 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.213 1.787 2.827 1.00 0.00 H new ATOM 288 N GLY A 20 1.988 1.694 -0.565 1.00 0.00 N ATOM 289 CA GLY A 20 2.674 0.864 -1.530 1.00 0.00 C ATOM 290 C GLY A 20 2.448 -0.606 -1.238 1.00 0.00 C ATOM 291 O GLY A 20 2.772 -1.085 -0.150 1.00 0.00 O ATOM 0 H GLY A 20 2.063 1.366 0.398 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.320 1.098 -2.534 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.742 1.083 -1.510 1.00 0.00 H new ATOM 295 N CYS A 21 1.875 -1.321 -2.198 1.00 0.00 N ATOM 296 CA CYS A 21 1.595 -2.738 -2.023 1.00 0.00 C ATOM 297 C CYS A 21 2.873 -3.566 -2.085 1.00 0.00 C ATOM 298 O CYS A 21 3.698 -3.381 -2.978 1.00 0.00 O ATOM 299 CB CYS A 21 0.615 -3.222 -3.093 1.00 0.00 C ATOM 300 SG CYS A 21 -0.318 -4.719 -2.635 1.00 0.00 S ATOM 0 H CYS A 21 1.596 -0.943 -3.103 1.00 0.00 H new ATOM 0 HA CYS A 21 1.148 -2.869 -1.038 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.091 -2.421 -3.311 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.167 -3.419 -4.012 1.00 0.00 H new ATOM 405 N TYR A 27 -2.001 -6.460 1.967 1.00 0.00 N ATOM 406 CA TYR A 27 -2.542 -5.112 2.097 1.00 0.00 C ATOM 407 C TYR A 27 -1.557 -4.062 1.605 1.00 0.00 C ATOM 408 O TYR A 27 -0.518 -4.381 1.026 1.00 0.00 O ATOM 409 CB TYR A 27 -2.918 -4.824 3.552 1.00 0.00 C ATOM 410 CG TYR A 27 -1.787 -5.045 4.531 1.00 0.00 C ATOM 411 CD1 TYR A 27 -1.474 -6.320 4.987 1.00 0.00 C ATOM 412 CD2 TYR A 27 -1.034 -3.977 5.000 1.00 0.00 C ATOM 413 CE1 TYR A 27 -0.443 -6.521 5.884 1.00 0.00 C ATOM 414 CE2 TYR A 27 -0.001 -4.171 5.896 1.00 0.00 C ATOM 415 CZ TYR A 27 0.289 -5.444 6.335 1.00 0.00 C ATOM 416 OH TYR A 27 1.318 -5.639 7.228 1.00 0.00 O ATOM 0 HA TYR A 27 -3.435 -5.059 1.475 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.258 -3.792 3.632 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.758 -5.459 3.833 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -2.045 -7.166 4.635 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.260 -2.978 4.658 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.212 -7.517 6.230 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.576 -3.330 6.250 1.00 0.00 H new ATOM 0 HH TYR A 27 1.732 -4.777 7.443 1.00 0.00 H new ATOM 426 N CYS A 28 -1.906 -2.804 1.839 1.00 0.00 N ATOM 427 CA CYS A 28 -1.076 -1.682 1.425 1.00 0.00 C ATOM 428 C CYS A 28 -0.360 -1.065 2.621 1.00 0.00 C ATOM 429 O CYS A 28 -0.973 -0.823 3.664 1.00 0.00 O ATOM 430 CB CYS A 28 -1.942 -0.629 0.731 1.00 0.00 C ATOM 431 SG CYS A 28 -3.103 -1.311 -0.493 1.00 0.00 S ATOM 0 H CYS A 28 -2.766 -2.534 2.317 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.321 -2.047 0.728 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.507 -0.083 1.487 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.291 0.092 0.236 1.00 0.00 H new ATOM 436 N ALA A 29 0.937 -0.807 2.466 1.00 0.00 N ATOM 437 CA ALA A 29 1.728 -0.213 3.537 1.00 0.00 C ATOM 438 C ALA A 29 2.355 1.099 3.091 1.00 0.00 C ATOM 439 O ALA A 29 2.785 1.237 1.946 1.00 0.00 O ATOM 440 CB ALA A 29 2.807 -1.179 4.001 1.00 0.00 C ATOM 0 H ALA A 29 1.459 -1.000 1.611 1.00 0.00 H new ATOM 0 HA ALA A 29 1.059 -0.005 4.372 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.388 -0.719 4.801 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.342 -2.094 4.370 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.465 -1.418 3.166 1.00 0.00 H new ATOM 446 N TRP A 30 2.405 2.062 4.001 1.00 0.00 N ATOM 447 CA TRP A 30 2.981 3.365 3.695 1.00 0.00 C ATOM 448 C TRP A 30 4.277 3.211 2.907 1.00 0.00 C ATOM 449 O TRP A 30 4.969 2.202 3.040 1.00 0.00 O ATOM 450 CB TRP A 30 3.237 4.152 4.983 1.00 0.00 C ATOM 451 CG TRP A 30 1.978 4.585 5.674 1.00 0.00 C ATOM 452 CD1 TRP A 30 1.699 4.483 7.006 1.00 0.00 C ATOM 453 CD2 TRP A 30 0.828 5.190 5.067 1.00 0.00 C ATOM 454 NE1 TRP A 30 0.445 4.984 7.266 1.00 0.00 N ATOM 455 CE2 TRP A 30 -0.109 5.424 6.093 1.00 0.00 C ATOM 456 CE3 TRP A 30 0.498 5.556 3.760 1.00 0.00 C ATOM 457 CZ2 TRP A 30 -1.349 6.006 5.849 1.00 0.00 C ATOM 458 CZ3 TRP A 30 -0.735 6.133 3.519 1.00 0.00 C ATOM 459 CH2 TRP A 30 -1.646 6.353 4.560 1.00 0.00 C ATOM 0 H TRP A 30 2.055 1.967 4.954 1.00 0.00 H new ATOM 0 HA TRP A 30 2.268 3.917 3.082 1.00 0.00 H new ATOM 0 HB2 TRP A 30 3.825 3.538 5.665 1.00 0.00 H new ATOM 0 HB3 TRP A 30 3.836 5.032 4.750 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.366 4.069 7.748 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -0.000 5.022 8.183 1.00 0.00 H new ATOM 0 HE3 TRP A 30 1.194 5.391 2.951 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -2.053 6.178 6.650 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -1.000 6.419 2.512 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -2.602 6.806 4.340 1.00 0.00 H new