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 Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -141:sc= -0.704 (180deg=-2.06!) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.778 USER MOD Single : A 12 THR OG1 : rot -13:sc= 0.229 USER MOD Single : A 13 SER OG : rot 44:sc= 0.8! 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=-0.0091) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 -8.332 3.001 -4.603 1.00 0.00 N ATOM 19 CA CYS A 2 -7.191 3.324 -3.754 1.00 0.00 C ATOM 20 C CYS A 2 -7.361 2.713 -2.376 1.00 0.00 C ATOM 21 O CYS A 2 -8.117 3.200 -1.534 1.00 0.00 O ATOM 22 CB CYS A 2 -6.989 4.852 -3.690 1.00 0.00 C ATOM 23 SG CYS A 2 -7.157 5.640 -2.042 1.00 0.00 S ATOM 0 HA CYS A 2 -6.290 2.892 -4.188 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.995 5.080 -4.076 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.707 5.318 -4.364 1.00 0.00 H new ATOM 28 N ARG A 3 -6.652 1.624 -2.166 1.00 0.00 N ATOM 29 CA ARG A 3 -6.698 0.920 -0.908 1.00 0.00 C ATOM 30 C ARG A 3 -5.804 1.596 0.107 1.00 0.00 C ATOM 31 O ARG A 3 -4.582 1.453 0.089 1.00 0.00 O ATOM 32 CB ARG A 3 -6.300 -0.543 -1.106 1.00 0.00 C ATOM 33 CG ARG A 3 -7.456 -1.533 -0.968 1.00 0.00 C ATOM 34 CD ARG A 3 -8.812 -0.849 -1.081 1.00 0.00 C ATOM 35 NE ARG A 3 -9.847 -1.747 -1.592 1.00 0.00 N ATOM 36 CZ ARG A 3 -10.824 -2.274 -0.852 1.00 0.00 C ATOM 37 NH1 ARG A 3 -10.904 -2.023 0.451 1.00 0.00 N ATOM 38 NH2 ARG A 3 -11.725 -3.065 -1.419 1.00 0.00 N ATOM 0 H ARG A 3 -6.032 1.206 -2.860 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.719 0.945 -0.526 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -5.856 -0.656 -2.095 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.529 -0.799 -0.380 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.371 -2.299 -1.739 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.385 -2.040 -0.006 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.110 -0.475 -0.102 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.727 0.015 -1.740 1.00 0.00 H new ATOM 0 HE ARG A 3 -9.820 -1.987 -2.583 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.213 -1.420 0.898 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.657 -2.433 1.004 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.669 -3.268 -2.417 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -12.474 -3.470 -0.857 1.00 0.00 H new ATOM 52 N TYR A 4 -6.446 2.336 0.988 1.00 0.00 N ATOM 53 CA TYR A 4 -5.755 3.064 2.034 1.00 0.00 C ATOM 54 C TYR A 4 -5.116 2.076 3.018 1.00 0.00 C ATOM 55 O TYR A 4 -5.320 0.867 2.905 1.00 0.00 O ATOM 56 CB TYR A 4 -6.747 3.985 2.757 1.00 0.00 C ATOM 57 CG TYR A 4 -6.379 4.298 4.188 1.00 0.00 C ATOM 58 CD1 TYR A 4 -6.770 3.463 5.226 1.00 0.00 C ATOM 59 CD2 TYR A 4 -5.638 5.432 4.501 1.00 0.00 C ATOM 60 CE1 TYR A 4 -6.434 3.747 6.536 1.00 0.00 C ATOM 61 CE2 TYR A 4 -5.298 5.722 5.809 1.00 0.00 C ATOM 62 CZ TYR A 4 -5.699 4.876 6.823 1.00 0.00 C ATOM 63 OH TYR A 4 -5.363 5.163 8.127 1.00 0.00 O ATOM 0 H TYR A 4 -7.460 2.450 1.000 1.00 0.00 H new ATOM 0 HA TYR A 4 -4.965 3.675 1.597 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -6.826 4.920 2.202 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -7.733 3.520 2.742 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -7.346 2.577 5.006 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -5.323 6.097 3.710 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -6.746 3.087 7.331 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -4.721 6.606 6.036 1.00 0.00 H new ATOM 0 HH TYR A 4 -4.843 5.993 8.156 1.00 0.00 H new ATOM 73 N LEU A 5 -4.346 2.583 3.978 1.00 0.00 N ATOM 74 CA LEU A 5 -3.686 1.733 4.971 1.00 0.00 C ATOM 75 C LEU A 5 -4.509 0.488 5.305 1.00 0.00 C ATOM 76 O LEU A 5 -5.653 0.587 5.745 1.00 0.00 O ATOM 77 CB LEU A 5 -3.425 2.529 6.251 1.00 0.00 C ATOM 78 CG LEU A 5 -2.001 2.428 6.799 1.00 0.00 C ATOM 79 CD1 LEU A 5 -1.935 2.976 8.215 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.520 0.985 6.759 1.00 0.00 C ATOM 0 H LEU A 5 -4.162 3.580 4.091 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.743 1.402 4.536 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.651 3.578 6.060 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.119 2.188 7.020 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.344 3.028 6.170 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.914 2.896 8.589 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.240 4.022 8.215 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.603 2.403 8.858 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.505 0.929 7.152 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.179 0.365 7.366 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.531 0.626 5.730 1.00 0.00 H new ATOM 92 N PHE A 6 -3.902 -0.685 5.111 1.00 0.00 N ATOM 93 CA PHE A 6 -4.555 -1.959 5.412 1.00 0.00 C ATOM 94 C PHE A 6 -5.592 -2.338 4.358 1.00 0.00 C ATOM 95 O PHE A 6 -6.547 -3.056 4.651 1.00 0.00 O ATOM 96 CB PHE A 6 -5.210 -1.908 6.793 1.00 0.00 C ATOM 97 CG PHE A 6 -4.264 -1.513 7.892 1.00 0.00 C ATOM 98 CD1 PHE A 6 -3.386 -2.439 8.433 1.00 0.00 C ATOM 99 CD2 PHE A 6 -4.253 -0.218 8.385 1.00 0.00 C ATOM 100 CE1 PHE A 6 -2.514 -2.080 9.444 1.00 0.00 C ATOM 101 CE2 PHE A 6 -3.385 0.146 9.396 1.00 0.00 C ATOM 102 CZ PHE A 6 -2.514 -0.786 9.926 1.00 0.00 C ATOM 0 H PHE A 6 -2.954 -0.778 4.745 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.781 -2.727 5.404 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.039 -1.201 6.767 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.632 -2.886 7.022 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.383 -3.453 8.060 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -4.931 0.515 7.974 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.834 -2.811 9.856 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -3.387 1.159 9.772 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.834 -0.503 10.716 1.00 0.00 H new ATOM 112 N GLY A 7 -5.399 -1.865 3.133 1.00 0.00 N ATOM 113 CA GLY A 7 -6.331 -2.187 2.068 1.00 0.00 C ATOM 114 C GLY A 7 -5.816 -3.293 1.165 1.00 0.00 C ATOM 115 O GLY A 7 -4.785 -3.140 0.516 1.00 0.00 O ATOM 0 H GLY A 7 -4.619 -1.268 2.858 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.284 -2.490 2.502 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.521 -1.294 1.473 1.00 0.00 H new ATOM 119 N GLY A 8 -6.531 -4.412 1.118 1.00 0.00 N ATOM 120 CA GLY A 8 -6.108 -5.518 0.275 1.00 0.00 C ATOM 121 C GLY A 8 -5.716 -5.054 -1.113 1.00 0.00 C ATOM 122 O GLY A 8 -6.455 -4.304 -1.750 1.00 0.00 O ATOM 0 H GLY A 8 -7.390 -4.574 1.644 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.263 -6.026 0.740 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.916 -6.246 0.200 1.00 0.00 H new ATOM 126 N CYS A 9 -4.547 -5.484 -1.582 1.00 0.00 N ATOM 127 CA CYS A 9 -4.071 -5.084 -2.903 1.00 0.00 C ATOM 128 C CYS A 9 -3.302 -6.202 -3.593 1.00 0.00 C ATOM 129 O CYS A 9 -2.474 -6.877 -2.982 1.00 0.00 O ATOM 130 CB CYS A 9 -3.175 -3.851 -2.787 1.00 0.00 C ATOM 131 SG CYS A 9 -1.786 -4.048 -1.623 1.00 0.00 S ATOM 0 H CYS A 9 -3.917 -6.104 -1.072 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.948 -4.853 -3.507 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.778 -3.610 -3.773 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.782 -3.002 -2.472 1.00 0.00 H new ATOM 136 N LYS A 10 -3.567 -6.372 -4.884 1.00 0.00 N ATOM 137 CA LYS A 10 -2.886 -7.383 -5.679 1.00 0.00 C ATOM 138 C LYS A 10 -1.623 -6.802 -6.285 1.00 0.00 C ATOM 139 O LYS A 10 -0.740 -7.529 -6.740 1.00 0.00 O ATOM 140 CB LYS A 10 -3.793 -7.892 -6.800 1.00 0.00 C ATOM 141 CG LYS A 10 -4.958 -8.736 -6.310 1.00 0.00 C ATOM 142 CD LYS A 10 -5.080 -10.027 -7.101 1.00 0.00 C ATOM 143 CE LYS A 10 -3.885 -10.936 -6.865 1.00 0.00 C ATOM 144 NZ LYS A 10 -2.889 -10.842 -7.967 1.00 0.00 N ATOM 0 H LYS A 10 -4.251 -5.820 -5.402 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.631 -8.216 -5.024 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.183 -7.039 -7.355 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.198 -8.481 -7.497 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.823 -8.967 -5.253 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.883 -8.166 -6.396 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.995 -10.545 -6.816 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.161 -9.798 -8.164 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.408 -10.671 -5.921 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.226 -11.967 -6.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.504 -11.787 -8.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.350 -10.466 -8.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.116 -10.207 -7.683 1.00 0.00 H new ATOM 158 N THR A 11 -1.551 -5.478 -6.296 1.00 0.00 N ATOM 159 CA THR A 11 -0.407 -4.781 -6.859 1.00 0.00 C ATOM 160 C THR A 11 -0.169 -3.455 -6.156 1.00 0.00 C ATOM 161 O THR A 11 -1.049 -2.937 -5.468 1.00 0.00 O ATOM 162 CB THR A 11 -0.637 -4.525 -8.344 1.00 0.00 C ATOM 163 OG1 THR A 11 -1.963 -4.863 -8.711 1.00 0.00 O ATOM 164 CG2 THR A 11 0.297 -5.304 -9.235 1.00 0.00 C ATOM 0 H THR A 11 -2.274 -4.865 -5.920 1.00 0.00 H new ATOM 0 HA THR A 11 0.471 -5.411 -6.720 1.00 0.00 H new ATOM 0 HB THR A 11 -0.446 -3.461 -8.487 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.092 -4.690 -9.667 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.080 -5.076 -10.278 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.328 -5.029 -9.011 1.00 0.00 H new ATOM 0 HG23 THR A 11 0.160 -6.371 -9.061 1.00 0.00 H new ATOM 172 N THR A 12 1.020 -2.900 -6.349 1.00 0.00 N ATOM 173 CA THR A 12 1.360 -1.623 -5.750 1.00 0.00 C ATOM 174 C THR A 12 0.463 -0.536 -6.322 1.00 0.00 C ATOM 175 O THR A 12 0.123 0.431 -5.641 1.00 0.00 O ATOM 176 CB THR A 12 2.827 -1.282 -6.000 1.00 0.00 C ATOM 177 OG1 THR A 12 3.666 -1.992 -5.106 1.00 0.00 O ATOM 178 CG2 THR A 12 3.129 0.192 -5.842 1.00 0.00 C ATOM 0 H THR A 12 1.761 -3.315 -6.914 1.00 0.00 H new ATOM 0 HA THR A 12 1.205 -1.688 -4.673 1.00 0.00 H new ATOM 0 HB THR A 12 3.021 -1.569 -7.033 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.123 -2.386 -4.391 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.187 0.369 -6.033 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.532 0.764 -6.552 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.886 0.507 -4.827 1.00 0.00 H new ATOM 186 N SER A 13 0.078 -0.713 -7.581 1.00 0.00 N ATOM 187 CA SER A 13 -0.786 0.237 -8.255 1.00 0.00 C ATOM 188 C SER A 13 -2.240 0.045 -7.831 1.00 0.00 C ATOM 189 O SER A 13 -3.137 0.729 -8.323 1.00 0.00 O ATOM 190 CB SER A 13 -0.661 0.084 -9.773 1.00 0.00 C ATOM 191 OG SER A 13 -1.937 0.030 -10.388 1.00 0.00 O ATOM 0 H SER A 13 0.354 -1.511 -8.154 1.00 0.00 H new ATOM 0 HA SER A 13 -0.472 1.241 -7.971 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.093 0.920 -10.180 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.103 -0.823 -10.005 1.00 0.00 H new ATOM 0 HG SER A 13 -2.516 0.719 -10.000 1.00 0.00 H new ATOM 197 N ASP A 14 -2.468 -0.895 -6.914 1.00 0.00 N ATOM 198 CA ASP A 14 -3.813 -1.180 -6.428 1.00 0.00 C ATOM 199 C ASP A 14 -4.080 -0.478 -5.102 1.00 0.00 C ATOM 200 O ASP A 14 -5.019 -0.826 -4.386 1.00 0.00 O ATOM 201 CB ASP A 14 -4.007 -2.690 -6.265 1.00 0.00 C ATOM 202 CG ASP A 14 -4.152 -3.400 -7.596 1.00 0.00 C ATOM 203 OD1 ASP A 14 -4.049 -2.726 -8.642 1.00 0.00 O ATOM 204 OD2 ASP A 14 -4.373 -4.630 -7.592 1.00 0.00 O ATOM 0 H ASP A 14 -1.738 -1.470 -6.495 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.523 -0.802 -7.164 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.157 -3.107 -5.725 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.893 -2.876 -5.658 1.00 0.00 H new ATOM 209 N CYS A 15 -3.248 0.504 -4.770 1.00 0.00 N ATOM 210 CA CYS A 15 -3.404 1.239 -3.521 1.00 0.00 C ATOM 211 C CYS A 15 -3.394 2.743 -3.752 1.00 0.00 C ATOM 212 O CYS A 15 -3.147 3.222 -4.859 1.00 0.00 O ATOM 213 CB CYS A 15 -2.286 0.868 -2.550 1.00 0.00 C ATOM 214 SG CYS A 15 -2.038 -0.924 -2.344 1.00 0.00 S ATOM 0 H CYS A 15 -2.463 0.808 -5.346 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.369 0.964 -3.096 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.355 1.314 -2.899 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.505 1.307 -1.577 1.00 0.00 H new ATOM 219 N CYS A 16 -3.673 3.476 -2.682 1.00 0.00 N ATOM 220 CA CYS A 16 -3.712 4.926 -2.718 1.00 0.00 C ATOM 221 C CYS A 16 -2.380 5.531 -3.132 1.00 0.00 C ATOM 222 O CYS A 16 -1.696 5.011 -4.014 1.00 0.00 O ATOM 223 CB CYS A 16 -4.194 5.449 -1.367 1.00 0.00 C ATOM 224 SG CYS A 16 -5.782 4.720 -0.854 1.00 0.00 S ATOM 0 H CYS A 16 -3.878 3.078 -1.765 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.420 5.238 -3.486 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.440 5.235 -0.610 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.297 6.533 -1.418 1.00 0.00 H new ATOM 229 N LYS A 17 -2.044 6.654 -2.530 1.00 0.00 N ATOM 230 CA LYS A 17 -0.820 7.368 -2.873 1.00 0.00 C ATOM 231 C LYS A 17 0.350 6.961 -1.997 1.00 0.00 C ATOM 232 O LYS A 17 1.276 6.285 -2.444 1.00 0.00 O ATOM 233 CB LYS A 17 -1.043 8.877 -2.762 1.00 0.00 C ATOM 234 CG LYS A 17 -0.671 9.640 -4.021 1.00 0.00 C ATOM 235 CD LYS A 17 -0.999 11.119 -3.892 1.00 0.00 C ATOM 236 CE LYS A 17 -2.250 11.481 -4.677 1.00 0.00 C ATOM 237 NZ LYS A 17 -2.873 12.741 -4.184 1.00 0.00 N ATOM 0 H LYS A 17 -2.600 7.097 -1.798 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.571 7.103 -3.901 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.091 9.065 -2.530 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.457 9.262 -1.927 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.394 9.518 -4.221 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.205 9.221 -4.873 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.141 11.371 -2.841 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.158 11.712 -4.251 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.997 11.590 -5.732 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.972 10.667 -4.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.722 12.951 -4.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.138 12.629 -3.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.194 13.523 -4.277 1.00 0.00 H new ATOM 251 N HIS A 18 0.309 7.411 -0.756 1.00 0.00 N ATOM 252 CA HIS A 18 1.371 7.135 0.190 1.00 0.00 C ATOM 253 C HIS A 18 1.519 5.648 0.465 1.00 0.00 C ATOM 254 O HIS A 18 2.463 5.218 1.124 1.00 0.00 O ATOM 255 CB HIS A 18 1.111 7.873 1.501 1.00 0.00 C ATOM 256 CG HIS A 18 1.372 9.345 1.423 1.00 0.00 C ATOM 257 ND1 HIS A 18 2.625 9.875 1.200 1.00 0.00 N ATOM 258 CD2 HIS A 18 0.533 10.403 1.542 1.00 0.00 C ATOM 259 CE1 HIS A 18 2.547 11.195 1.186 1.00 0.00 C ATOM 260 NE2 HIS A 18 1.289 11.538 1.390 1.00 0.00 N ATOM 0 H HIS A 18 -0.455 7.973 -0.379 1.00 0.00 H new ATOM 0 HA HIS A 18 2.301 7.487 -0.256 1.00 0.00 H new ATOM 0 HB2 HIS A 18 0.075 7.712 1.800 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.739 7.442 2.281 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -0.531 10.361 1.723 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.371 11.876 1.034 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.935 12.494 1.429 1.00 0.00 H new ATOM 269 N LEU A 19 0.564 4.868 -0.014 1.00 0.00 N ATOM 270 CA LEU A 19 0.577 3.431 0.212 1.00 0.00 C ATOM 271 C LEU A 19 1.214 2.655 -0.935 1.00 0.00 C ATOM 272 O LEU A 19 1.044 2.989 -2.107 1.00 0.00 O ATOM 273 CB LEU A 19 -0.848 2.940 0.433 1.00 0.00 C ATOM 274 CG LEU A 19 -1.440 3.311 1.786 1.00 0.00 C ATOM 275 CD1 LEU A 19 -2.713 4.117 1.608 1.00 0.00 C ATOM 276 CD2 LEU A 19 -1.700 2.063 2.607 1.00 0.00 C ATOM 0 H LEU A 19 -0.229 5.204 -0.561 1.00 0.00 H new ATOM 0 HA LEU A 19 1.188 3.250 1.097 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.485 3.347 -0.352 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.866 1.855 0.328 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.721 3.930 2.323 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.121 4.373 2.586 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.491 5.031 1.057 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.443 3.527 1.053 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.123 2.344 3.572 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.401 1.418 2.077 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.763 1.529 2.764 1.00 0.00 H new ATOM 288 N GLY A 20 1.935 1.597 -0.568 1.00 0.00 N ATOM 289 CA GLY A 20 2.584 0.745 -1.543 1.00 0.00 C ATOM 290 C GLY A 20 2.362 -0.725 -1.231 1.00 0.00 C ATOM 291 O GLY A 20 2.632 -1.177 -0.116 1.00 0.00 O ATOM 0 H GLY A 20 2.080 1.315 0.401 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.199 0.969 -2.538 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.653 0.957 -1.560 1.00 0.00 H new ATOM 295 N CYS A 21 1.854 -1.469 -2.208 1.00 0.00 N ATOM 296 CA CYS A 21 1.584 -2.889 -2.028 1.00 0.00 C ATOM 297 C CYS A 21 2.881 -3.683 -1.903 1.00 0.00 C ATOM 298 O CYS A 21 3.786 -3.547 -2.728 1.00 0.00 O ATOM 299 CB CYS A 21 0.739 -3.427 -3.189 1.00 0.00 C ATOM 300 SG CYS A 21 -0.306 -4.856 -2.753 1.00 0.00 S ATOM 0 H CYS A 21 1.621 -1.110 -3.134 1.00 0.00 H new ATOM 0 HA CYS A 21 1.022 -3.009 -1.102 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.102 -2.625 -3.562 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.403 -3.712 -4.005 1.00 0.00 H new ATOM 405 N TYR A 27 -1.544 -6.456 2.113 1.00 0.00 N ATOM 406 CA TYR A 27 -2.291 -5.202 2.121 1.00 0.00 C ATOM 407 C TYR A 27 -1.420 -4.052 1.640 1.00 0.00 C ATOM 408 O TYR A 27 -0.304 -4.259 1.163 1.00 0.00 O ATOM 409 CB TYR A 27 -2.849 -4.890 3.516 1.00 0.00 C ATOM 410 CG TYR A 27 -1.839 -4.984 4.643 1.00 0.00 C ATOM 411 CD1 TYR A 27 -0.608 -4.341 4.566 1.00 0.00 C ATOM 412 CD2 TYR A 27 -2.128 -5.707 5.795 1.00 0.00 C ATOM 413 CE1 TYR A 27 0.304 -4.419 5.601 1.00 0.00 C ATOM 414 CE2 TYR A 27 -1.223 -5.786 6.836 1.00 0.00 C ATOM 415 CZ TYR A 27 -0.008 -5.142 6.734 1.00 0.00 C ATOM 416 OH TYR A 27 0.896 -5.217 7.768 1.00 0.00 O ATOM 0 HA TYR A 27 -3.131 -5.319 1.437 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.269 -3.884 3.507 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.670 -5.576 3.725 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.361 -3.771 3.682 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -3.077 -6.216 5.878 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.257 -3.916 5.524 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -1.466 -6.349 7.725 1.00 0.00 H new ATOM 0 HH TYR A 27 0.522 -5.763 8.491 1.00 0.00 H new ATOM 426 N CYS A 28 -1.938 -2.838 1.769 1.00 0.00 N ATOM 427 CA CYS A 28 -1.211 -1.647 1.349 1.00 0.00 C ATOM 428 C CYS A 28 -0.530 -0.977 2.533 1.00 0.00 C ATOM 429 O CYS A 28 -1.188 -0.566 3.489 1.00 0.00 O ATOM 430 CB CYS A 28 -2.164 -0.658 0.678 1.00 0.00 C ATOM 431 SG CYS A 28 -3.130 -1.365 -0.693 1.00 0.00 S ATOM 0 H CYS A 28 -2.861 -2.652 2.162 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.445 -1.954 0.637 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.851 -0.267 1.428 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.587 0.187 0.303 1.00 0.00 H new ATOM 436 N ALA A 29 0.790 -0.855 2.461 1.00 0.00 N ATOM 437 CA ALA A 29 1.551 -0.217 3.526 1.00 0.00 C ATOM 438 C ALA A 29 2.242 1.034 3.012 1.00 0.00 C ATOM 439 O ALA A 29 2.750 1.056 1.893 1.00 0.00 O ATOM 440 CB ALA A 29 2.572 -1.175 4.112 1.00 0.00 C ATOM 0 H ALA A 29 1.353 -1.188 1.679 1.00 0.00 H new ATOM 0 HA ALA A 29 0.853 0.066 4.314 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.127 -0.674 4.905 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.061 -2.046 4.521 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.263 -1.493 3.331 1.00 0.00 H new ATOM 446 N TRP A 30 2.259 2.071 3.838 1.00 0.00 N ATOM 447 CA TRP A 30 2.888 3.330 3.466 1.00 0.00 C ATOM 448 C TRP A 30 4.121 3.085 2.607 1.00 0.00 C ATOM 449 O TRP A 30 4.732 2.017 2.670 1.00 0.00 O ATOM 450 CB TRP A 30 3.271 4.124 4.715 1.00 0.00 C ATOM 451 CG TRP A 30 2.094 4.502 5.559 1.00 0.00 C ATOM 452 CD1 TRP A 30 1.954 4.313 6.902 1.00 0.00 C ATOM 453 CD2 TRP A 30 0.887 5.132 5.113 1.00 0.00 C ATOM 454 NE1 TRP A 30 0.734 4.785 7.322 1.00 0.00 N ATOM 455 CE2 TRP A 30 0.061 5.293 6.241 1.00 0.00 C ATOM 456 CE3 TRP A 30 0.426 5.575 3.871 1.00 0.00 C ATOM 457 CZ2 TRP A 30 -1.200 5.879 6.163 1.00 0.00 C ATOM 458 CZ3 TRP A 30 -0.827 6.156 3.795 1.00 0.00 C ATOM 459 CH2 TRP A 30 -1.627 6.303 4.935 1.00 0.00 C ATOM 0 H TRP A 30 1.844 2.065 4.770 1.00 0.00 H new ATOM 0 HA TRP A 30 2.170 3.909 2.885 1.00 0.00 H new ATOM 0 HB2 TRP A 30 3.965 3.534 5.314 1.00 0.00 H new ATOM 0 HB3 TRP A 30 3.800 5.029 4.414 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.695 3.858 7.543 1.00 0.00 H new ATOM 0 HE1 TRP A 30 0.386 4.761 8.281 1.00 0.00 H new ATOM 0 HE3 TRP A 30 1.036 5.466 2.987 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -1.818 5.994 7.041 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -1.195 6.502 2.840 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -2.601 6.760 4.842 1.00 0.00 H new