USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 188 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 6 CYS SG : rot -134:sc= 0.646 USER MOD Set 1.2: A 9 CYS SG : rot -170:sc= 0.555 USER MOD Set 1.3: A 22 HIS : no HD1:sc= -0.671 K(o=0.53,f=-0.45) USER MOD Single : A 5 CYS SG : rot 180:sc= 0.112 USER MOD Single : A 8 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0199) USER MOD Single : A 10 GLN : amide:sc= -1.18 K(o=-1.2,f=-0.19) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.845 K(o=-0.84,f=0) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 172:sc= -0.333 USER MOD Single : A 20 GLN : amide:sc= -0.208 K(o=-0.21,f=-0.91) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N ASP A 3 9.445 -0.832 4.148 1.00 1.03 N ATOM 26 CA ASP A 3 8.514 -0.494 3.082 1.00 0.69 C ATOM 27 C ASP A 3 7.079 -0.592 3.583 1.00 0.55 C ATOM 28 O ASP A 3 6.828 -1.100 4.678 1.00 0.78 O ATOM 29 CB ASP A 3 8.710 -1.455 1.906 1.00 1.09 C ATOM 30 CG ASP A 3 8.570 -2.904 2.332 1.00 1.57 C ATOM 31 OD1 ASP A 3 9.514 -3.451 2.932 1.00 2.06 O ATOM 32 OD2 ASP A 3 7.511 -3.511 2.050 1.00 2.14 O ATOM 0 HA ASP A 3 8.707 0.528 2.757 1.00 0.69 H new ATOM 0 HB2 ASP A 3 7.978 -1.232 1.129 1.00 1.09 H new ATOM 0 HB3 ASP A 3 9.696 -1.298 1.469 1.00 1.09 H new ATOM 37 N PHE A 4 6.144 -0.107 2.788 1.00 0.35 N ATOM 38 CA PHE A 4 4.737 -0.159 3.144 1.00 0.29 C ATOM 39 C PHE A 4 3.990 -1.037 2.153 1.00 0.35 C ATOM 40 O PHE A 4 3.753 -0.642 1.012 1.00 0.74 O ATOM 41 CB PHE A 4 4.139 1.249 3.167 1.00 0.38 C ATOM 42 CG PHE A 4 4.879 2.196 4.068 1.00 0.39 C ATOM 43 CD1 PHE A 4 4.790 2.072 5.445 1.00 0.56 C ATOM 44 CD2 PHE A 4 5.669 3.202 3.538 1.00 0.44 C ATOM 45 CE1 PHE A 4 5.467 2.945 6.277 1.00 0.63 C ATOM 46 CE2 PHE A 4 6.346 4.079 4.364 1.00 0.49 C ATOM 47 CZ PHE A 4 6.249 3.948 5.735 1.00 0.54 C ATOM 0 H PHE A 4 6.334 0.330 1.886 1.00 0.35 H new ATOM 0 HA PHE A 4 4.639 -0.587 4.142 1.00 0.29 H new ATOM 0 HB2 PHE A 4 4.135 1.651 2.154 1.00 0.38 H new ATOM 0 HB3 PHE A 4 3.100 1.189 3.490 1.00 0.38 H new ATOM 0 HD1 PHE A 4 4.186 1.286 5.873 1.00 0.56 H new ATOM 0 HD2 PHE A 4 5.757 3.303 2.466 1.00 0.44 H new ATOM 0 HE1 PHE A 4 5.385 2.843 7.349 1.00 0.63 H new ATOM 0 HE2 PHE A 4 6.950 4.866 3.938 1.00 0.49 H new ATOM 0 HZ PHE A 4 6.783 4.628 6.383 1.00 0.54 H new ATOM 57 N CYS A 5 3.642 -2.237 2.577 1.00 0.27 N ATOM 58 CA CYS A 5 3.018 -3.205 1.693 1.00 0.27 C ATOM 59 C CYS A 5 1.504 -3.232 1.869 1.00 0.23 C ATOM 60 O CYS A 5 0.996 -3.027 2.971 1.00 0.29 O ATOM 61 CB CYS A 5 3.607 -4.591 1.959 1.00 0.35 C ATOM 62 SG CYS A 5 3.615 -5.068 3.705 1.00 1.48 S ATOM 0 H CYS A 5 3.781 -2.566 3.532 1.00 0.27 H new ATOM 0 HA CYS A 5 3.222 -2.910 0.664 1.00 0.27 H new ATOM 0 HB2 CYS A 5 3.039 -5.330 1.394 1.00 0.35 H new ATOM 0 HB3 CYS A 5 4.629 -4.618 1.581 1.00 0.35 H new ATOM 0 HG CYS A 5 4.129 -6.256 3.828 1.00 1.48 H new ATOM 68 N CYS A 6 0.790 -3.479 0.773 1.00 0.22 N ATOM 69 CA CYS A 6 -0.656 -3.633 0.827 1.00 0.22 C ATOM 70 C CYS A 6 -0.990 -4.946 1.516 1.00 0.21 C ATOM 71 O CYS A 6 -0.645 -6.013 1.016 1.00 0.22 O ATOM 72 CB CYS A 6 -1.268 -3.617 -0.581 1.00 0.23 C ATOM 73 SG CYS A 6 -3.074 -3.792 -0.610 1.00 0.26 S ATOM 0 H CYS A 6 1.191 -3.576 -0.160 1.00 0.22 H new ATOM 0 HA CYS A 6 -1.076 -2.797 1.387 1.00 0.22 H new ATOM 0 HB2 CYS A 6 -0.997 -2.682 -1.072 1.00 0.23 H new ATOM 0 HB3 CYS A 6 -0.827 -4.424 -1.166 1.00 0.23 H new ATOM 0 HG CYS A 6 -3.412 -4.654 -1.522 1.00 0.26 H new ATOM 78 N PRO A 7 -1.682 -4.889 2.663 1.00 0.28 N ATOM 79 CA PRO A 7 -1.979 -6.078 3.470 1.00 0.33 C ATOM 80 C PRO A 7 -2.993 -6.996 2.800 1.00 0.33 C ATOM 81 O PRO A 7 -3.319 -8.071 3.308 1.00 0.56 O ATOM 82 CB PRO A 7 -2.555 -5.497 4.763 1.00 0.46 C ATOM 83 CG PRO A 7 -3.114 -4.172 4.373 1.00 0.54 C ATOM 84 CD PRO A 7 -2.234 -3.658 3.266 1.00 0.39 C ATOM 0 HA PRO A 7 -1.095 -6.697 3.623 1.00 0.33 H new ATOM 0 HB2 PRO A 7 -3.327 -6.145 5.178 1.00 0.46 H new ATOM 0 HB3 PRO A 7 -1.784 -5.391 5.526 1.00 0.46 H new ATOM 0 HG2 PRO A 7 -4.147 -4.268 4.037 1.00 0.54 H new ATOM 0 HG3 PRO A 7 -3.117 -3.485 5.220 1.00 0.54 H new ATOM 0 HD2 PRO A 7 -2.801 -3.075 2.540 1.00 0.39 H new ATOM 0 HD3 PRO A 7 -1.445 -3.010 3.648 1.00 0.39 H new ATOM 92 N LYS A 8 -3.487 -6.559 1.655 1.00 0.34 N ATOM 93 CA LYS A 8 -4.473 -7.310 0.898 1.00 0.39 C ATOM 94 C LYS A 8 -3.836 -7.923 -0.347 1.00 0.34 C ATOM 95 O LYS A 8 -4.488 -8.651 -1.093 1.00 0.49 O ATOM 96 CB LYS A 8 -5.617 -6.382 0.479 1.00 0.58 C ATOM 97 CG LYS A 8 -6.289 -5.664 1.635 1.00 0.77 C ATOM 98 CD LYS A 8 -7.163 -4.524 1.138 1.00 1.12 C ATOM 99 CE LYS A 8 -7.968 -3.892 2.263 1.00 1.47 C ATOM 100 NZ LYS A 8 -9.089 -4.765 2.709 1.00 1.51 N ATOM 0 H LYS A 8 -3.216 -5.675 1.224 1.00 0.34 H new ATOM 0 HA LYS A 8 -4.860 -8.111 1.528 1.00 0.39 H new ATOM 0 HB2 LYS A 8 -5.231 -5.640 -0.220 1.00 0.58 H new ATOM 0 HB3 LYS A 8 -6.366 -6.965 -0.057 1.00 0.58 H new ATOM 0 HG2 LYS A 8 -6.895 -6.370 2.203 1.00 0.77 H new ATOM 0 HG3 LYS A 8 -5.531 -5.275 2.315 1.00 0.77 H new ATOM 0 HD2 LYS A 8 -6.537 -3.765 0.669 1.00 1.12 H new ATOM 0 HD3 LYS A 8 -7.842 -4.896 0.371 1.00 1.12 H new ATOM 0 HE2 LYS A 8 -7.310 -3.687 3.108 1.00 1.47 H new ATOM 0 HE3 LYS A 8 -8.366 -2.934 1.929 1.00 1.47 H new ATOM 0 HZ1 LYS A 8 -9.651 -4.268 3.429 1.00 1.51 H new ATOM 0 HZ2 LYS A 8 -9.694 -4.996 1.895 1.00 1.51 H new ATOM 0 HZ3 LYS A 8 -8.705 -5.642 3.115 1.00 1.51 H new ATOM 114 N CYS A 9 -2.557 -7.622 -0.567 1.00 0.26 N ATOM 115 CA CYS A 9 -1.877 -8.032 -1.791 1.00 0.33 C ATOM 116 C CYS A 9 -0.441 -8.443 -1.505 1.00 0.38 C ATOM 117 O CYS A 9 0.016 -8.396 -0.364 1.00 0.41 O ATOM 118 CB CYS A 9 -1.866 -6.880 -2.802 1.00 0.38 C ATOM 119 SG CYS A 9 -3.513 -6.262 -3.263 1.00 0.40 S ATOM 0 H CYS A 9 -1.974 -7.097 0.085 1.00 0.26 H new ATOM 0 HA CYS A 9 -2.419 -8.884 -2.201 1.00 0.33 H new ATOM 0 HB2 CYS A 9 -1.286 -6.056 -2.387 1.00 0.38 H new ATOM 0 HB3 CYS A 9 -1.351 -7.210 -3.704 1.00 0.38 H new ATOM 0 HG CYS A 9 -3.404 -5.443 -4.267 1.00 0.40 H new ATOM 124 N GLN A 10 0.261 -8.844 -2.551 1.00 0.49 N ATOM 125 CA GLN A 10 1.686 -9.112 -2.465 1.00 0.57 C ATOM 126 C GLN A 10 2.446 -7.956 -3.100 1.00 0.59 C ATOM 127 O GLN A 10 3.268 -8.141 -4.001 1.00 1.12 O ATOM 128 CB GLN A 10 2.025 -10.432 -3.162 1.00 0.69 C ATOM 129 CG GLN A 10 1.344 -11.631 -2.525 1.00 1.25 C ATOM 130 CD GLN A 10 1.672 -11.779 -1.050 1.00 2.06 C ATOM 131 OE1 GLN A 10 0.844 -12.244 -0.267 1.00 2.89 O ATOM 132 NE2 GLN A 10 2.878 -11.396 -0.657 1.00 2.55 N ATOM 0 H GLN A 10 -0.138 -8.992 -3.478 1.00 0.49 H new ATOM 0 HA GLN A 10 1.978 -9.204 -1.419 1.00 0.57 H new ATOM 0 HB2 GLN A 10 1.732 -10.369 -4.210 1.00 0.69 H new ATOM 0 HB3 GLN A 10 3.105 -10.581 -3.141 1.00 0.69 H new ATOM 0 HG2 GLN A 10 0.265 -11.536 -2.645 1.00 1.25 H new ATOM 0 HG3 GLN A 10 1.645 -12.536 -3.052 1.00 1.25 H new ATOM 0 HE21 GLN A 10 3.538 -11.015 -1.335 1.00 2.55 H new ATOM 0 HE22 GLN A 10 3.146 -11.482 0.323 1.00 2.55 H new ATOM 141 N TYR A 11 2.146 -6.753 -2.628 1.00 0.33 N ATOM 142 CA TYR A 11 2.694 -5.538 -3.205 1.00 0.30 C ATOM 143 C TYR A 11 3.296 -4.659 -2.125 1.00 0.26 C ATOM 144 O TYR A 11 2.617 -4.303 -1.163 1.00 0.28 O ATOM 145 CB TYR A 11 1.592 -4.769 -3.940 1.00 0.33 C ATOM 146 CG TYR A 11 2.044 -3.442 -4.510 1.00 0.36 C ATOM 147 CD1 TYR A 11 2.646 -3.371 -5.757 1.00 0.45 C ATOM 148 CD2 TYR A 11 1.863 -2.260 -3.802 1.00 0.34 C ATOM 149 CE1 TYR A 11 3.057 -2.164 -6.283 1.00 0.51 C ATOM 150 CE2 TYR A 11 2.273 -1.045 -4.320 1.00 0.40 C ATOM 151 CZ TYR A 11 2.868 -1.003 -5.564 1.00 0.48 C ATOM 152 OH TYR A 11 3.271 0.204 -6.096 1.00 0.56 O ATOM 0 H TYR A 11 1.519 -6.595 -1.839 1.00 0.33 H new ATOM 0 HA TYR A 11 3.478 -5.812 -3.910 1.00 0.30 H new ATOM 0 HB2 TYR A 11 1.209 -5.389 -4.750 1.00 0.33 H new ATOM 0 HB3 TYR A 11 0.764 -4.595 -3.253 1.00 0.33 H new ATOM 0 HD1 TYR A 11 2.796 -4.276 -6.326 1.00 0.45 H new ATOM 0 HD2 TYR A 11 1.394 -2.291 -2.830 1.00 0.34 H new ATOM 0 HE1 TYR A 11 3.526 -2.129 -7.255 1.00 0.51 H new ATOM 0 HE2 TYR A 11 2.128 -0.136 -3.755 1.00 0.40 H new ATOM 0 HH TYR A 11 3.066 0.925 -5.465 1.00 0.56 H new ATOM 162 N GLN A 12 4.563 -4.319 -2.285 1.00 0.27 N ATOM 163 CA GLN A 12 5.226 -3.411 -1.367 1.00 0.28 C ATOM 164 C GLN A 12 5.459 -2.065 -2.037 1.00 0.28 C ATOM 165 O GLN A 12 5.858 -2.001 -3.203 1.00 0.39 O ATOM 166 CB GLN A 12 6.552 -4.000 -0.875 1.00 0.38 C ATOM 167 CG GLN A 12 7.568 -4.271 -1.976 1.00 1.20 C ATOM 168 CD GLN A 12 8.897 -4.773 -1.440 1.00 1.43 C ATOM 169 OE1 GLN A 12 9.949 -4.518 -2.028 1.00 1.92 O ATOM 170 NE2 GLN A 12 8.863 -5.479 -0.320 1.00 1.97 N ATOM 0 H GLN A 12 5.154 -4.659 -3.044 1.00 0.27 H new ATOM 0 HA GLN A 12 4.579 -3.267 -0.502 1.00 0.28 H new ATOM 0 HB2 GLN A 12 6.993 -3.315 -0.151 1.00 0.38 H new ATOM 0 HB3 GLN A 12 6.348 -4.932 -0.348 1.00 0.38 H new ATOM 0 HG2 GLN A 12 7.159 -5.007 -2.668 1.00 1.20 H new ATOM 0 HG3 GLN A 12 7.733 -3.356 -2.545 1.00 1.20 H new ATOM 0 HE21 GLN A 12 7.971 -5.669 0.137 1.00 1.97 H new ATOM 0 HE22 GLN A 12 9.729 -5.833 0.086 1.00 1.97 H new ATOM 179 N ALA A 13 5.178 -0.995 -1.313 1.00 0.25 N ATOM 180 CA ALA A 13 5.391 0.351 -1.818 1.00 0.27 C ATOM 181 C ALA A 13 6.460 1.061 -0.990 1.00 0.27 C ATOM 182 O ALA A 13 6.504 0.923 0.232 1.00 0.30 O ATOM 183 CB ALA A 13 4.086 1.134 -1.801 1.00 0.30 C ATOM 0 H ALA A 13 4.799 -1.033 -0.367 1.00 0.25 H new ATOM 0 HA ALA A 13 5.739 0.290 -2.849 1.00 0.27 H new ATOM 0 HB1 ALA A 13 4.260 2.140 -2.182 1.00 0.30 H new ATOM 0 HB2 ALA A 13 3.351 0.630 -2.429 1.00 0.30 H new ATOM 0 HB3 ALA A 13 3.710 1.193 -0.780 1.00 0.30 H new ATOM 189 N PRO A 14 7.343 1.820 -1.646 1.00 0.33 N ATOM 190 CA PRO A 14 8.426 2.533 -0.965 1.00 0.36 C ATOM 191 C PRO A 14 7.953 3.821 -0.293 1.00 0.30 C ATOM 192 O PRO A 14 8.747 4.550 0.303 1.00 0.49 O ATOM 193 CB PRO A 14 9.389 2.851 -2.105 1.00 0.52 C ATOM 194 CG PRO A 14 8.514 2.992 -3.302 1.00 0.57 C ATOM 195 CD PRO A 14 7.372 2.030 -3.106 1.00 0.47 C ATOM 0 HA PRO A 14 8.862 1.943 -0.159 1.00 0.36 H new ATOM 0 HB2 PRO A 14 9.946 3.767 -1.910 1.00 0.52 H new ATOM 0 HB3 PRO A 14 10.121 2.055 -2.240 1.00 0.52 H new ATOM 0 HG2 PRO A 14 8.149 4.014 -3.399 1.00 0.57 H new ATOM 0 HG3 PRO A 14 9.064 2.762 -4.215 1.00 0.57 H new ATOM 0 HD2 PRO A 14 6.432 2.444 -3.470 1.00 0.47 H new ATOM 0 HD3 PRO A 14 7.538 1.096 -3.642 1.00 0.47 H new ATOM 203 N ASP A 15 6.660 4.100 -0.396 1.00 0.31 N ATOM 204 CA ASP A 15 6.095 5.314 0.170 1.00 0.33 C ATOM 205 C ASP A 15 4.651 5.082 0.590 1.00 0.25 C ATOM 206 O ASP A 15 3.931 4.300 -0.036 1.00 0.29 O ATOM 207 CB ASP A 15 6.166 6.452 -0.842 1.00 0.51 C ATOM 208 CG ASP A 15 5.684 7.760 -0.264 1.00 1.09 C ATOM 209 OD1 ASP A 15 6.470 8.425 0.447 1.00 1.93 O ATOM 210 OD2 ASP A 15 4.519 8.123 -0.506 1.00 1.18 O ATOM 0 H ASP A 15 5.983 3.500 -0.867 1.00 0.31 H new ATOM 0 HA ASP A 15 6.677 5.587 1.050 1.00 0.33 H new ATOM 0 HB2 ASP A 15 7.194 6.566 -1.187 1.00 0.51 H new ATOM 0 HB3 ASP A 15 5.564 6.198 -1.714 1.00 0.51 H new ATOM 215 N MET A 16 4.238 5.764 1.646 1.00 0.30 N ATOM 216 CA MET A 16 2.905 5.581 2.208 1.00 0.34 C ATOM 217 C MET A 16 1.824 6.210 1.329 1.00 0.31 C ATOM 218 O MET A 16 0.719 5.679 1.234 1.00 0.31 O ATOM 219 CB MET A 16 2.827 6.140 3.634 1.00 0.52 C ATOM 220 CG MET A 16 3.176 7.617 3.749 1.00 1.06 C ATOM 221 SD MET A 16 3.096 8.217 5.446 1.00 1.40 S ATOM 222 CE MET A 16 3.660 9.904 5.230 1.00 2.26 C ATOM 0 H MET A 16 4.809 6.454 2.135 1.00 0.30 H new ATOM 0 HA MET A 16 2.719 4.508 2.244 1.00 0.34 H new ATOM 0 HB2 MET A 16 1.818 5.986 4.017 1.00 0.52 H new ATOM 0 HB3 MET A 16 3.501 5.569 4.273 1.00 0.52 H new ATOM 0 HG2 MET A 16 4.179 7.781 3.356 1.00 1.06 H new ATOM 0 HG3 MET A 16 2.492 8.198 3.130 1.00 1.06 H new ATOM 0 HE1 MET A 16 3.667 10.412 6.195 1.00 2.26 H new ATOM 0 HE2 MET A 16 4.668 9.900 4.815 1.00 2.26 H new ATOM 0 HE3 MET A 16 2.989 10.428 4.549 1.00 2.26 H new ATOM 232 N ASP A 17 2.139 7.318 0.665 1.00 0.35 N ATOM 233 CA ASP A 17 1.152 7.987 -0.181 1.00 0.42 C ATOM 234 C ASP A 17 0.915 7.157 -1.430 1.00 0.31 C ATOM 235 O ASP A 17 -0.218 7.025 -1.899 1.00 0.27 O ATOM 236 CB ASP A 17 1.600 9.400 -0.561 1.00 0.60 C ATOM 237 CG ASP A 17 0.516 10.161 -1.301 1.00 1.31 C ATOM 238 OD1 ASP A 17 -0.350 10.775 -0.646 1.00 1.58 O ATOM 239 OD2 ASP A 17 0.531 10.158 -2.554 1.00 2.14 O ATOM 0 H ASP A 17 3.054 7.767 0.694 1.00 0.35 H new ATOM 0 HA ASP A 17 0.223 8.080 0.382 1.00 0.42 H new ATOM 0 HB2 ASP A 17 1.876 9.947 0.340 1.00 0.60 H new ATOM 0 HB3 ASP A 17 2.492 9.342 -1.185 1.00 0.60 H new ATOM 244 N THR A 18 1.994 6.578 -1.944 1.00 0.34 N ATOM 245 CA THR A 18 1.910 5.652 -3.064 1.00 0.34 C ATOM 246 C THR A 18 1.059 4.442 -2.679 1.00 0.24 C ATOM 247 O THR A 18 0.260 3.948 -3.477 1.00 0.26 O ATOM 248 CB THR A 18 3.313 5.176 -3.494 1.00 0.43 C ATOM 249 OG1 THR A 18 4.189 6.302 -3.647 1.00 0.58 O ATOM 250 CG2 THR A 18 3.249 4.403 -4.805 1.00 0.51 C ATOM 0 H THR A 18 2.941 6.736 -1.600 1.00 0.34 H new ATOM 0 HA THR A 18 1.447 6.175 -3.901 1.00 0.34 H new ATOM 0 HB THR A 18 3.698 4.515 -2.717 1.00 0.43 H new ATOM 0 HG1 THR A 18 5.105 5.986 -3.793 1.00 0.58 H new ATOM 0 HG21 THR A 18 4.251 4.079 -5.086 1.00 0.51 H new ATOM 0 HG22 THR A 18 2.607 3.531 -4.682 1.00 0.51 H new ATOM 0 HG23 THR A 18 2.843 5.045 -5.587 1.00 0.51 H new ATOM 258 N LEU A 19 1.219 3.988 -1.437 1.00 0.20 N ATOM 259 CA LEU A 19 0.444 2.867 -0.924 1.00 0.19 C ATOM 260 C LEU A 19 -1.042 3.213 -0.891 1.00 0.18 C ATOM 261 O LEU A 19 -1.878 2.409 -1.298 1.00 0.22 O ATOM 262 CB LEU A 19 0.921 2.472 0.477 1.00 0.26 C ATOM 263 CG LEU A 19 0.188 1.278 1.091 1.00 0.33 C ATOM 264 CD1 LEU A 19 0.439 0.017 0.278 1.00 0.43 C ATOM 265 CD2 LEU A 19 0.606 1.081 2.537 1.00 0.46 C ATOM 0 H LEU A 19 1.881 4.382 -0.768 1.00 0.20 H new ATOM 0 HA LEU A 19 0.593 2.020 -1.594 1.00 0.19 H new ATOM 0 HB2 LEU A 19 1.986 2.243 0.432 1.00 0.26 H new ATOM 0 HB3 LEU A 19 0.807 3.330 1.140 1.00 0.26 H new ATOM 0 HG LEU A 19 -0.882 1.485 1.072 1.00 0.33 H new ATOM 0 HD11 LEU A 19 -0.091 -0.820 0.732 1.00 0.43 H new ATOM 0 HD12 LEU A 19 0.081 0.164 -0.741 1.00 0.43 H new ATOM 0 HD13 LEU A 19 1.508 -0.197 0.260 1.00 0.43 H new ATOM 0 HD21 LEU A 19 0.074 0.227 2.956 1.00 0.46 H new ATOM 0 HD22 LEU A 19 1.680 0.898 2.584 1.00 0.46 H new ATOM 0 HD23 LEU A 19 0.365 1.976 3.111 1.00 0.46 H new ATOM 277 N GLN A 20 -1.361 4.419 -0.425 1.00 0.19 N ATOM 278 CA GLN A 20 -2.750 4.871 -0.357 1.00 0.25 C ATOM 279 C GLN A 20 -3.387 4.884 -1.741 1.00 0.23 C ATOM 280 O GLN A 20 -4.583 4.624 -1.888 1.00 0.33 O ATOM 281 CB GLN A 20 -2.839 6.262 0.273 1.00 0.35 C ATOM 282 CG GLN A 20 -2.375 6.313 1.722 1.00 0.94 C ATOM 283 CD GLN A 20 -3.134 5.350 2.618 1.00 1.53 C ATOM 284 OE1 GLN A 20 -4.295 5.033 2.369 1.00 1.95 O ATOM 285 NE2 GLN A 20 -2.481 4.884 3.671 1.00 2.46 N ATOM 0 H GLN A 20 -0.679 5.099 -0.090 1.00 0.19 H new ATOM 0 HA GLN A 20 -3.297 4.168 0.270 1.00 0.25 H new ATOM 0 HB2 GLN A 20 -2.238 6.956 -0.315 1.00 0.35 H new ATOM 0 HB3 GLN A 20 -3.871 6.609 0.220 1.00 0.35 H new ATOM 0 HG2 GLN A 20 -1.311 6.081 1.766 1.00 0.94 H new ATOM 0 HG3 GLN A 20 -2.496 7.327 2.102 1.00 0.94 H new ATOM 0 HE21 GLN A 20 -1.518 5.172 3.842 1.00 2.46 H new ATOM 0 HE22 GLN A 20 -2.941 4.237 4.311 1.00 2.46 H new ATOM 294 N ILE A 21 -2.585 5.184 -2.755 1.00 0.19 N ATOM 295 CA ILE A 21 -3.053 5.150 -4.136 1.00 0.26 C ATOM 296 C ILE A 21 -3.330 3.712 -4.566 1.00 0.26 C ATOM 297 O ILE A 21 -4.343 3.430 -5.205 1.00 0.35 O ATOM 298 CB ILE A 21 -2.027 5.790 -5.095 1.00 0.34 C ATOM 299 CG1 ILE A 21 -1.749 7.232 -4.673 1.00 0.39 C ATOM 300 CG2 ILE A 21 -2.533 5.744 -6.532 1.00 0.46 C ATOM 301 CD1 ILE A 21 -0.674 7.915 -5.495 1.00 0.54 C ATOM 0 H ILE A 21 -1.607 5.454 -2.648 1.00 0.19 H new ATOM 0 HA ILE A 21 -3.976 5.728 -4.186 1.00 0.26 H new ATOM 0 HB ILE A 21 -1.098 5.221 -5.043 1.00 0.34 H new ATOM 0 HG12 ILE A 21 -2.672 7.807 -4.750 1.00 0.39 H new ATOM 0 HG13 ILE A 21 -1.453 7.243 -3.624 1.00 0.39 H new ATOM 0 HG21 ILE A 21 -1.795 6.200 -7.192 1.00 0.46 H new ATOM 0 HG22 ILE A 21 -2.693 4.707 -6.828 1.00 0.46 H new ATOM 0 HG23 ILE A 21 -3.473 6.292 -6.605 1.00 0.46 H new ATOM 0 HD11 ILE A 21 -0.534 8.934 -5.136 1.00 0.54 H new ATOM 0 HD12 ILE A 21 0.262 7.365 -5.399 1.00 0.54 H new ATOM 0 HD13 ILE A 21 -0.976 7.938 -6.542 1.00 0.54 H new ATOM 313 N HIS A 22 -2.428 2.807 -4.197 1.00 0.22 N ATOM 314 CA HIS A 22 -2.591 1.391 -4.501 1.00 0.26 C ATOM 315 C HIS A 22 -3.867 0.847 -3.868 1.00 0.33 C ATOM 316 O HIS A 22 -4.636 0.133 -4.515 1.00 0.44 O ATOM 317 CB HIS A 22 -1.377 0.588 -4.012 1.00 0.24 C ATOM 318 CG HIS A 22 -1.547 -0.899 -4.127 1.00 0.24 C ATOM 319 ND1 HIS A 22 -1.147 -1.637 -5.217 1.00 0.25 N ATOM 320 CD2 HIS A 22 -2.095 -1.783 -3.255 1.00 0.28 C ATOM 321 CE1 HIS A 22 -1.461 -2.919 -4.984 1.00 0.27 C ATOM 322 NE2 HIS A 22 -2.038 -3.063 -3.802 1.00 0.29 N ATOM 0 H HIS A 22 -1.575 3.031 -3.685 1.00 0.22 H new ATOM 0 HA HIS A 22 -2.666 1.286 -5.583 1.00 0.26 H new ATOM 0 HB2 HIS A 22 -0.500 0.889 -4.584 1.00 0.24 H new ATOM 0 HB3 HIS A 22 -1.181 0.842 -2.970 1.00 0.24 H new ATOM 0 HD2 HIS A 22 -2.510 -1.534 -2.290 1.00 0.28 H new ATOM 0 HE1 HIS A 22 -1.268 -3.729 -5.672 1.00 0.27 H new ATOM 0 HE2 HIS A 22 -2.371 -3.930 -3.380 1.00 0.29 H new ATOM 330 N VAL A 23 -4.085 1.177 -2.600 1.00 0.32 N ATOM 331 CA VAL A 23 -5.273 0.715 -1.903 1.00 0.46 C ATOM 332 C VAL A 23 -6.514 1.362 -2.506 1.00 0.65 C ATOM 333 O VAL A 23 -7.480 0.669 -2.835 1.00 1.13 O ATOM 334 CB VAL A 23 -5.213 0.991 -0.387 1.00 0.47 C ATOM 335 CG1 VAL A 23 -6.338 0.256 0.321 1.00 1.29 C ATOM 336 CG2 VAL A 23 -3.866 0.574 0.191 1.00 1.39 C ATOM 0 H VAL A 23 -3.460 1.757 -2.041 1.00 0.32 H new ATOM 0 HA VAL A 23 -5.323 -0.367 -2.029 1.00 0.46 H new ATOM 0 HB VAL A 23 -5.332 2.063 -0.229 1.00 0.47 H new ATOM 0 HG11 VAL A 23 -6.287 0.457 1.391 1.00 1.29 H new ATOM 0 HG12 VAL A 23 -7.297 0.598 -0.067 1.00 1.29 H new ATOM 0 HG13 VAL A 23 -6.238 -0.816 0.148 1.00 1.29 H new ATOM 0 HG21 VAL A 23 -3.850 0.779 1.261 1.00 1.39 H new ATOM 0 HG22 VAL A 23 -3.713 -0.492 0.024 1.00 1.39 H new ATOM 0 HG23 VAL A 23 -3.070 1.136 -0.298 1.00 1.39 H new ATOM 346 N MET A 24 -6.462 2.688 -2.663 1.00 0.48 N ATOM 347 CA MET A 24 -7.525 3.473 -3.303 1.00 0.65 C ATOM 348 C MET A 24 -8.796 3.526 -2.451 1.00 1.32 C ATOM 349 O MET A 24 -9.330 4.602 -2.184 1.00 1.91 O ATOM 350 CB MET A 24 -7.852 2.924 -4.700 1.00 1.04 C ATOM 351 CG MET A 24 -8.869 3.759 -5.461 1.00 1.54 C ATOM 352 SD MET A 24 -8.270 5.421 -5.816 1.00 2.71 S ATOM 353 CE MET A 24 -9.706 6.128 -6.619 1.00 3.49 C ATOM 0 H MET A 24 -5.674 3.253 -2.347 1.00 0.48 H new ATOM 0 HA MET A 24 -7.146 4.490 -3.401 1.00 0.65 H new ATOM 0 HB2 MET A 24 -6.933 2.867 -5.283 1.00 1.04 H new ATOM 0 HB3 MET A 24 -8.231 1.907 -4.602 1.00 1.04 H new ATOM 0 HG2 MET A 24 -9.118 3.258 -6.397 1.00 1.54 H new ATOM 0 HG3 MET A 24 -9.789 3.824 -4.880 1.00 1.54 H new ATOM 0 HE1 MET A 24 -9.494 7.159 -6.901 1.00 3.49 H new ATOM 0 HE2 MET A 24 -9.945 5.550 -7.511 1.00 3.49 H new ATOM 0 HE3 MET A 24 -10.554 6.106 -5.934 1.00 3.49 H new ATOM 363 N GLU A 25 -9.272 2.368 -2.024 1.00 1.85 N ATOM 364 CA GLU A 25 -10.512 2.273 -1.275 1.00 2.72 C ATOM 365 C GLU A 25 -10.261 1.757 0.131 1.00 2.38 C ATOM 366 O GLU A 25 -9.785 0.636 0.317 1.00 2.55 O ATOM 367 CB GLU A 25 -11.477 1.343 -1.984 1.00 3.68 C ATOM 368 CG GLU A 25 -11.821 1.782 -3.395 1.00 4.58 C ATOM 369 CD GLU A 25 -12.487 0.681 -4.186 1.00 5.59 C ATOM 370 OE1 GLU A 25 -13.728 0.560 -4.116 1.00 6.05 O ATOM 371 OE2 GLU A 25 -11.770 -0.075 -4.869 1.00 6.15 O ATOM 0 H GLU A 25 -8.812 1.472 -2.186 1.00 1.85 H new ATOM 0 HA GLU A 25 -10.943 3.272 -1.210 1.00 2.72 H new ATOM 0 HB2 GLU A 25 -11.045 0.343 -2.019 1.00 3.68 H new ATOM 0 HB3 GLU A 25 -12.395 1.273 -1.401 1.00 3.68 H new ATOM 0 HG2 GLU A 25 -12.481 2.648 -3.354 1.00 4.58 H new ATOM 0 HG3 GLU A 25 -10.912 2.098 -3.908 1.00 4.58 H new ATOM 378 N PHE A 26 -10.589 2.572 1.117 1.00 2.32 N ATOM 379 CA PHE A 26 -10.341 2.218 2.507 1.00 2.24 C ATOM 380 C PHE A 26 -11.661 2.101 3.259 1.00 2.26 C ATOM 381 O PHE A 26 -11.727 1.513 4.341 1.00 2.69 O ATOM 382 CB PHE A 26 -9.437 3.271 3.159 1.00 2.52 C ATOM 383 CG PHE A 26 -8.584 4.007 2.162 1.00 3.20 C ATOM 384 CD1 PHE A 26 -7.664 3.329 1.375 1.00 3.49 C ATOM 385 CD2 PHE A 26 -8.728 5.373 1.989 1.00 3.89 C ATOM 386 CE1 PHE A 26 -6.910 4.002 0.439 1.00 4.32 C ATOM 387 CE2 PHE A 26 -7.970 6.050 1.056 1.00 4.68 C ATOM 388 CZ PHE A 26 -7.059 5.364 0.280 1.00 4.85 C ATOM 0 H PHE A 26 -11.027 3.483 0.984 1.00 2.32 H new ATOM 0 HA PHE A 26 -9.835 1.253 2.548 1.00 2.24 H new ATOM 0 HB2 PHE A 26 -10.054 3.988 3.701 1.00 2.52 H new ATOM 0 HB3 PHE A 26 -8.793 2.786 3.893 1.00 2.52 H new ATOM 0 HD1 PHE A 26 -7.538 2.263 1.497 1.00 3.49 H new ATOM 0 HD2 PHE A 26 -9.442 5.915 2.591 1.00 3.89 H new ATOM 0 HE1 PHE A 26 -6.201 3.462 -0.171 1.00 4.32 H new ATOM 0 HE2 PHE A 26 -8.090 7.116 0.933 1.00 4.68 H new ATOM 0 HZ PHE A 26 -6.464 5.892 -0.450 1.00 4.85 H new ATOM 398 N ILE A 27 -12.707 2.691 2.669 1.00 2.48 N ATOM 399 CA ILE A 27 -14.079 2.630 3.190 1.00 2.87 C ATOM 400 C ILE A 27 -14.233 3.505 4.443 1.00 3.16 C ATOM 401 O ILE A 27 -15.330 3.666 4.980 1.00 3.68 O ATOM 402 CB ILE A 27 -14.527 1.167 3.470 1.00 3.42 C ATOM 403 CG1 ILE A 27 -14.221 0.276 2.261 1.00 3.82 C ATOM 404 CG2 ILE A 27 -16.016 1.103 3.787 1.00 4.17 C ATOM 405 CD1 ILE A 27 -14.924 0.708 0.988 1.00 4.59 C ATOM 0 H ILE A 27 -12.625 3.230 1.807 1.00 2.48 H new ATOM 0 HA ILE A 27 -14.737 3.027 2.417 1.00 2.87 H new ATOM 0 HB ILE A 27 -13.970 0.806 4.335 1.00 3.42 H new ATOM 0 HG12 ILE A 27 -13.145 0.272 2.087 1.00 3.82 H new ATOM 0 HG13 ILE A 27 -14.510 -0.749 2.494 1.00 3.82 H new ATOM 0 HG21 ILE A 27 -16.303 0.069 3.979 1.00 4.17 H new ATOM 0 HG22 ILE A 27 -16.227 1.708 4.669 1.00 4.17 H new ATOM 0 HG23 ILE A 27 -16.585 1.486 2.940 1.00 4.17 H new ATOM 0 HD11 ILE A 27 -14.658 0.030 0.177 1.00 4.59 H new ATOM 0 HD12 ILE A 27 -16.003 0.684 1.142 1.00 4.59 H new ATOM 0 HD13 ILE A 27 -14.617 1.721 0.729 1.00 4.59 H new