USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 173 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 16 TYR OH : rot 180:sc= 0.251 USER MOD Set 1.2: A 26 SER OG : rot 82:sc= 0.264 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 110:sc= 0 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0155 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.765 K(o=-0.77,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 39 N ALA A 3 -6.565 -10.974 -2.072 1.00 4.04 N ATOM 40 CA ALA A 3 -6.122 -9.711 -1.494 1.00 3.43 C ATOM 41 C ALA A 3 -7.259 -8.697 -1.454 1.00 3.08 C ATOM 42 O ALA A 3 -7.321 -7.787 -2.281 1.00 3.14 O ATOM 43 CB ALA A 3 -4.944 -9.158 -2.282 1.00 3.37 C ATOM 0 HA ALA A 3 -5.804 -9.899 -0.469 1.00 3.43 H new ATOM 0 HB1 ALA A 3 -4.622 -8.215 -1.841 1.00 3.37 H new ATOM 0 HB2 ALA A 3 -4.120 -9.872 -2.254 1.00 3.37 H new ATOM 0 HB3 ALA A 3 -5.244 -8.991 -3.316 1.00 3.37 H new ATOM 49 N TRP A 4 -8.159 -8.861 -0.488 1.00 3.05 N ATOM 50 CA TRP A 4 -9.301 -7.961 -0.336 1.00 2.95 C ATOM 51 C TRP A 4 -8.871 -6.499 -0.426 1.00 2.18 C ATOM 52 O TRP A 4 -9.656 -5.633 -0.811 1.00 2.12 O ATOM 53 CB TRP A 4 -9.998 -8.215 1.002 1.00 3.69 C ATOM 54 CG TRP A 4 -11.450 -8.556 0.862 1.00 4.16 C ATOM 55 CD1 TRP A 4 -12.027 -9.776 1.065 1.00 4.88 C ATOM 56 CD2 TRP A 4 -12.509 -7.667 0.489 1.00 4.39 C ATOM 57 NE1 TRP A 4 -13.380 -9.701 0.839 1.00 5.49 N ATOM 58 CE2 TRP A 4 -13.700 -8.416 0.486 1.00 5.30 C ATOM 59 CE3 TRP A 4 -12.566 -6.309 0.160 1.00 4.21 C ATOM 60 CZ2 TRP A 4 -14.933 -7.854 0.164 1.00 6.06 C ATOM 61 CZ3 TRP A 4 -13.790 -5.753 -0.159 1.00 5.05 C ATOM 62 CH2 TRP A 4 -14.959 -6.524 -0.154 1.00 5.96 C ATOM 0 H TRP A 4 -8.120 -9.610 0.203 1.00 3.05 H new ATOM 0 HA TRP A 4 -9.996 -8.163 -1.151 1.00 2.95 H new ATOM 0 HB2 TRP A 4 -9.490 -9.029 1.519 1.00 3.69 H new ATOM 0 HB3 TRP A 4 -9.900 -7.328 1.628 1.00 3.69 H new ATOM 0 HD1 TRP A 4 -11.497 -10.670 1.360 1.00 4.88 H new ATOM 0 HE1 TRP A 4 -14.039 -10.475 0.921 1.00 5.49 H new ATOM 0 HE3 TRP A 4 -11.670 -5.706 0.155 1.00 4.21 H new ATOM 0 HZ2 TRP A 4 -15.836 -8.447 0.165 1.00 6.06 H new ATOM 0 HZ3 TRP A 4 -13.846 -4.706 -0.417 1.00 5.05 H new ATOM 0 HH2 TRP A 4 -15.900 -6.059 -0.406 1.00 5.96 H new ATOM 73 N CYS A 5 -7.620 -6.231 -0.064 1.00 1.69 N ATOM 74 CA CYS A 5 -7.087 -4.875 -0.100 1.00 1.14 C ATOM 75 C CYS A 5 -7.349 -4.210 -1.450 1.00 0.86 C ATOM 76 O CYS A 5 -7.697 -3.031 -1.513 1.00 0.68 O ATOM 77 CB CYS A 5 -5.585 -4.891 0.191 1.00 1.09 C ATOM 78 SG CYS A 5 -4.576 -5.628 -1.136 1.00 1.14 S ATOM 0 H CYS A 5 -6.957 -6.936 0.258 1.00 1.69 H new ATOM 0 HA CYS A 5 -7.598 -4.294 0.668 1.00 1.14 H new ATOM 0 HB2 CYS A 5 -5.249 -3.869 0.363 1.00 1.09 H new ATOM 0 HB3 CYS A 5 -5.411 -5.444 1.114 1.00 1.09 H new ATOM 83 N TRP A 6 -7.178 -4.966 -2.528 1.00 0.95 N ATOM 84 CA TRP A 6 -7.399 -4.431 -3.865 1.00 0.86 C ATOM 85 C TRP A 6 -8.829 -3.904 -4.010 1.00 0.57 C ATOM 86 O TRP A 6 -9.050 -2.828 -4.565 1.00 0.56 O ATOM 87 CB TRP A 6 -7.061 -5.492 -4.930 1.00 1.11 C ATOM 88 CG TRP A 6 -8.241 -6.236 -5.477 1.00 1.53 C ATOM 89 CD1 TRP A 6 -9.013 -7.136 -4.815 1.00 2.18 C ATOM 90 CD2 TRP A 6 -8.782 -6.124 -6.792 1.00 2.18 C ATOM 91 NE1 TRP A 6 -10.002 -7.610 -5.646 1.00 3.07 N ATOM 92 CE2 TRP A 6 -9.880 -7.000 -6.868 1.00 3.13 C ATOM 93 CE3 TRP A 6 -8.438 -5.370 -7.914 1.00 2.38 C ATOM 94 CZ2 TRP A 6 -10.640 -7.140 -8.027 1.00 4.11 C ATOM 95 CZ3 TRP A 6 -9.191 -5.508 -9.065 1.00 3.40 C ATOM 96 CH2 TRP A 6 -10.281 -6.388 -9.113 1.00 4.20 C ATOM 0 H TRP A 6 -6.889 -5.944 -2.503 1.00 0.95 H new ATOM 0 HA TRP A 6 -6.730 -3.585 -4.022 1.00 0.86 H new ATOM 0 HB2 TRP A 6 -6.543 -5.004 -5.756 1.00 1.11 H new ATOM 0 HB3 TRP A 6 -6.365 -6.211 -4.497 1.00 1.11 H new ATOM 0 HD1 TRP A 6 -8.871 -7.436 -3.787 1.00 2.18 H new ATOM 0 HE1 TRP A 6 -10.709 -8.301 -5.395 1.00 3.07 H new ATOM 0 HE3 TRP A 6 -7.599 -4.691 -7.884 1.00 2.38 H new ATOM 0 HZ2 TRP A 6 -11.481 -7.816 -8.067 1.00 4.11 H new ATOM 0 HZ3 TRP A 6 -8.936 -4.929 -9.940 1.00 3.40 H new ATOM 0 HH2 TRP A 6 -10.850 -6.475 -10.027 1.00 4.20 H new ATOM 107 N TYR A 7 -9.791 -4.671 -3.506 1.00 0.53 N ATOM 108 CA TYR A 7 -11.193 -4.278 -3.578 1.00 0.52 C ATOM 109 C TYR A 7 -11.405 -2.931 -2.899 1.00 0.46 C ATOM 110 O TYR A 7 -12.221 -2.123 -3.341 1.00 0.63 O ATOM 111 CB TYR A 7 -12.080 -5.343 -2.932 1.00 0.77 C ATOM 112 CG TYR A 7 -12.871 -6.154 -3.933 1.00 1.25 C ATOM 113 CD1 TYR A 7 -13.430 -5.552 -5.054 1.00 2.15 C ATOM 114 CD2 TYR A 7 -13.058 -7.520 -3.760 1.00 1.59 C ATOM 115 CE1 TYR A 7 -14.152 -6.287 -5.973 1.00 2.81 C ATOM 116 CE2 TYR A 7 -13.778 -8.262 -4.677 1.00 2.18 C ATOM 117 CZ TYR A 7 -14.324 -7.642 -5.781 1.00 2.65 C ATOM 118 OH TYR A 7 -15.042 -8.377 -6.696 1.00 3.39 O ATOM 0 H TYR A 7 -9.626 -5.566 -3.045 1.00 0.53 H new ATOM 0 HA TYR A 7 -11.470 -4.184 -4.628 1.00 0.52 H new ATOM 0 HB2 TYR A 7 -11.457 -6.015 -2.342 1.00 0.77 H new ATOM 0 HB3 TYR A 7 -12.770 -4.860 -2.241 1.00 0.77 H new ATOM 0 HD1 TYR A 7 -13.297 -4.491 -5.209 1.00 2.15 H new ATOM 0 HD2 TYR A 7 -12.634 -8.009 -2.896 1.00 1.59 H new ATOM 0 HE1 TYR A 7 -14.580 -5.803 -6.838 1.00 2.81 H new ATOM 0 HE2 TYR A 7 -13.913 -9.323 -4.529 1.00 2.18 H new ATOM 0 HH TYR A 7 -15.068 -9.315 -6.414 1.00 3.39 H new ATOM 128 N THR A 8 -10.653 -2.690 -1.829 1.00 0.49 N ATOM 129 CA THR A 8 -10.747 -1.433 -1.098 1.00 0.58 C ATOM 130 C THR A 8 -10.350 -0.272 -2.010 1.00 0.50 C ATOM 131 O THR A 8 -10.949 0.803 -1.961 1.00 0.71 O ATOM 132 CB THR A 8 -9.861 -1.491 0.163 1.00 0.75 C ATOM 133 OG1 THR A 8 -10.558 -2.112 1.227 1.00 1.44 O ATOM 134 CG2 THR A 8 -9.383 -0.139 0.669 1.00 0.82 C ATOM 0 H THR A 8 -9.973 -3.349 -1.450 1.00 0.49 H new ATOM 0 HA THR A 8 -11.776 -1.272 -0.777 1.00 0.58 H new ATOM 0 HB THR A 8 -8.984 -2.059 -0.148 1.00 0.75 H new ATOM 0 HG1 THR A 8 -10.163 -2.990 1.409 1.00 1.44 H new ATOM 0 HG21 THR A 8 -8.768 -0.280 1.558 1.00 0.82 H new ATOM 0 HG22 THR A 8 -8.794 0.352 -0.106 1.00 0.82 H new ATOM 0 HG23 THR A 8 -10.244 0.481 0.919 1.00 0.82 H new ATOM 142 N LEU A 9 -9.339 -0.500 -2.842 1.00 0.36 N ATOM 143 CA LEU A 9 -8.864 0.524 -3.765 1.00 0.51 C ATOM 144 C LEU A 9 -9.827 0.694 -4.936 1.00 0.64 C ATOM 145 O LEU A 9 -10.093 1.813 -5.375 1.00 0.85 O ATOM 146 CB LEU A 9 -7.473 0.160 -4.282 1.00 0.70 C ATOM 147 CG LEU A 9 -6.346 0.340 -3.266 1.00 1.20 C ATOM 148 CD1 LEU A 9 -6.387 1.737 -2.667 1.00 1.80 C ATOM 149 CD2 LEU A 9 -6.443 -0.716 -2.176 1.00 2.06 C ATOM 0 H LEU A 9 -8.833 -1.384 -2.896 1.00 0.36 H new ATOM 0 HA LEU A 9 -8.811 1.470 -3.226 1.00 0.51 H new ATOM 0 HB2 LEU A 9 -7.483 -0.879 -4.612 1.00 0.70 H new ATOM 0 HB3 LEU A 9 -7.255 0.771 -5.158 1.00 0.70 H new ATOM 0 HG LEU A 9 -5.392 0.217 -3.779 1.00 1.20 H new ATOM 0 HD11 LEU A 9 -5.577 1.847 -1.946 1.00 1.80 H new ATOM 0 HD12 LEU A 9 -6.270 2.476 -3.459 1.00 1.80 H new ATOM 0 HD13 LEU A 9 -7.343 1.890 -2.166 1.00 1.80 H new ATOM 0 HD21 LEU A 9 -5.634 -0.575 -1.460 1.00 2.06 H new ATOM 0 HD22 LEU A 9 -7.401 -0.624 -1.664 1.00 2.06 H new ATOM 0 HD23 LEU A 9 -6.364 -1.707 -2.622 1.00 2.06 H new ATOM 161 N ALA A 10 -10.345 -0.422 -5.438 1.00 0.62 N ATOM 162 CA ALA A 10 -11.276 -0.395 -6.560 1.00 0.86 C ATOM 163 C ALA A 10 -12.512 0.437 -6.231 1.00 1.01 C ATOM 164 O ALA A 10 -13.143 1.006 -7.122 1.00 1.28 O ATOM 165 CB ALA A 10 -11.679 -1.810 -6.945 1.00 0.88 C ATOM 0 H ALA A 10 -10.136 -1.356 -5.086 1.00 0.62 H new ATOM 0 HA ALA A 10 -10.771 0.072 -7.406 1.00 0.86 H new ATOM 0 HB1 ALA A 10 -12.374 -1.775 -7.784 1.00 0.88 H new ATOM 0 HB2 ALA A 10 -10.792 -2.375 -7.232 1.00 0.88 H new ATOM 0 HB3 ALA A 10 -12.160 -2.295 -6.096 1.00 0.88 H new ATOM 171 N MET A 11 -12.853 0.503 -4.949 1.00 0.97 N ATOM 172 CA MET A 11 -14.015 1.266 -4.507 1.00 1.25 C ATOM 173 C MET A 11 -13.589 2.507 -3.729 1.00 1.40 C ATOM 174 O MET A 11 -14.331 3.008 -2.885 1.00 1.84 O ATOM 175 CB MET A 11 -14.924 0.393 -3.639 1.00 1.39 C ATOM 176 CG MET A 11 -15.607 -0.723 -4.410 1.00 2.07 C ATOM 177 SD MET A 11 -17.311 -0.329 -4.849 1.00 2.63 S ATOM 178 CE MET A 11 -18.151 -0.698 -3.310 1.00 3.15 C ATOM 0 H MET A 11 -12.342 0.038 -4.198 1.00 0.97 H new ATOM 0 HA MET A 11 -14.566 1.586 -5.392 1.00 1.25 H new ATOM 0 HB2 MET A 11 -14.334 -0.042 -2.832 1.00 1.39 H new ATOM 0 HB3 MET A 11 -15.684 1.022 -3.176 1.00 1.39 H new ATOM 0 HG2 MET A 11 -15.041 -0.930 -5.318 1.00 2.07 H new ATOM 0 HG3 MET A 11 -15.592 -1.634 -3.811 1.00 2.07 H new ATOM 0 HE1 MET A 11 -19.218 -0.504 -3.422 1.00 3.15 H new ATOM 0 HE2 MET A 11 -17.998 -1.747 -3.054 1.00 3.15 H new ATOM 0 HE3 MET A 11 -17.749 -0.069 -2.516 1.00 3.15 H new ATOM 188 N CYS A 12 -12.388 2.997 -4.020 1.00 1.19 N ATOM 189 CA CYS A 12 -11.861 4.180 -3.349 1.00 1.37 C ATOM 190 C CYS A 12 -12.567 5.442 -3.834 1.00 1.77 C ATOM 191 O CYS A 12 -13.202 6.150 -3.052 1.00 2.20 O ATOM 192 CB CYS A 12 -10.356 4.299 -3.589 1.00 1.23 C ATOM 193 SG CYS A 12 -9.433 5.001 -2.184 1.00 1.13 S ATOM 0 H CYS A 12 -11.761 2.593 -4.716 1.00 1.19 H new ATOM 0 HA CYS A 12 -12.044 4.072 -2.280 1.00 1.37 H new ATOM 0 HB2 CYS A 12 -9.956 3.311 -3.816 1.00 1.23 H new ATOM 0 HB3 CYS A 12 -10.187 4.921 -4.468 1.00 1.23 H new ATOM 198 N GLY A 13 -12.451 5.719 -5.129 1.00 2.22 N ATOM 199 CA GLY A 13 -13.083 6.897 -5.695 1.00 2.68 C ATOM 200 C GLY A 13 -12.756 8.160 -4.924 1.00 2.90 C ATOM 201 O GLY A 13 -13.595 9.052 -4.795 1.00 3.39 O ATOM 0 H GLY A 13 -11.931 5.149 -5.796 1.00 2.22 H new ATOM 0 HA2 GLY A 13 -12.763 7.015 -6.730 1.00 2.68 H new ATOM 0 HA3 GLY A 13 -14.163 6.754 -5.709 1.00 2.68 H new ATOM 205 N ALA A 14 -11.533 8.239 -4.410 1.00 2.98 N ATOM 206 CA ALA A 14 -11.097 9.404 -3.649 1.00 3.53 C ATOM 207 C ALA A 14 -9.625 9.709 -3.908 1.00 3.27 C ATOM 208 O ALA A 14 -8.927 8.937 -4.567 1.00 3.62 O ATOM 209 CB ALA A 14 -11.338 9.181 -2.163 1.00 4.39 C ATOM 0 H ALA A 14 -10.826 7.510 -4.507 1.00 2.98 H new ATOM 0 HA ALA A 14 -11.682 10.263 -3.977 1.00 3.53 H new ATOM 0 HB1 ALA A 14 -11.008 10.058 -1.605 1.00 4.39 H new ATOM 0 HB2 ALA A 14 -12.401 9.018 -1.987 1.00 4.39 H new ATOM 0 HB3 ALA A 14 -10.777 8.308 -1.830 1.00 4.39 H new ATOM 215 N GLY A 15 -9.160 10.840 -3.389 1.00 3.16 N ATOM 216 CA GLY A 15 -7.774 11.230 -3.576 1.00 3.15 C ATOM 217 C GLY A 15 -6.802 10.159 -3.123 1.00 2.57 C ATOM 218 O GLY A 15 -5.890 9.791 -3.863 1.00 2.77 O ATOM 0 H GLY A 15 -9.719 11.495 -2.841 1.00 3.16 H new ATOM 0 HA2 GLY A 15 -7.601 11.450 -4.629 1.00 3.15 H new ATOM 0 HA3 GLY A 15 -7.581 12.149 -3.022 1.00 3.15 H new ATOM 222 N TYR A 16 -7.001 9.658 -1.907 1.00 2.43 N ATOM 223 CA TYR A 16 -6.139 8.618 -1.348 1.00 2.32 C ATOM 224 C TYR A 16 -6.457 8.377 0.120 1.00 1.87 C ATOM 225 O TYR A 16 -6.340 7.260 0.624 1.00 2.48 O ATOM 226 CB TYR A 16 -4.659 8.996 -1.513 1.00 3.19 C ATOM 227 CG TYR A 16 -3.704 8.113 -0.736 1.00 4.03 C ATOM 228 CD1 TYR A 16 -3.927 6.746 -0.625 1.00 4.63 C ATOM 229 CD2 TYR A 16 -2.583 8.648 -0.116 1.00 4.58 C ATOM 230 CE1 TYR A 16 -3.058 5.938 0.083 1.00 5.66 C ATOM 231 CE2 TYR A 16 -1.710 7.845 0.595 1.00 5.66 C ATOM 232 CZ TYR A 16 -1.952 6.494 0.692 1.00 6.16 C ATOM 233 OH TYR A 16 -1.085 5.689 1.396 1.00 7.33 O ATOM 0 H TYR A 16 -7.754 9.956 -1.287 1.00 2.43 H new ATOM 0 HA TYR A 16 -6.329 7.696 -1.897 1.00 2.32 H new ATOM 0 HB2 TYR A 16 -4.399 8.951 -2.571 1.00 3.19 H new ATOM 0 HB3 TYR A 16 -4.522 10.029 -1.195 1.00 3.19 H new ATOM 0 HD1 TYR A 16 -4.793 6.308 -1.099 1.00 4.63 H new ATOM 0 HD2 TYR A 16 -2.390 9.708 -0.190 1.00 4.58 H new ATOM 0 HE1 TYR A 16 -3.244 4.877 0.159 1.00 5.66 H new ATOM 0 HE2 TYR A 16 -0.842 8.276 1.072 1.00 5.66 H new ATOM 0 HH TYR A 16 -0.357 6.234 1.763 1.00 7.33 H new ATOM 243 N ASP A 17 -6.855 9.436 0.791 1.00 1.46 N ATOM 244 CA ASP A 17 -7.194 9.372 2.206 1.00 1.20 C ATOM 245 C ASP A 17 -8.706 9.373 2.408 1.00 1.19 C ATOM 246 O ASP A 17 -9.272 10.342 2.912 1.00 1.55 O ATOM 247 CB ASP A 17 -6.567 10.550 2.955 1.00 1.67 C ATOM 248 CG ASP A 17 -6.419 10.278 4.439 1.00 2.26 C ATOM 249 OD1 ASP A 17 -5.885 9.207 4.796 1.00 2.70 O ATOM 250 OD2 ASP A 17 -6.839 11.135 5.245 1.00 2.92 O ATOM 0 H ASP A 17 -6.954 10.364 0.379 1.00 1.46 H new ATOM 0 HA ASP A 17 -6.795 8.440 2.606 1.00 1.20 H new ATOM 0 HB2 ASP A 17 -5.588 10.768 2.529 1.00 1.67 H new ATOM 0 HB3 ASP A 17 -7.183 11.438 2.811 1.00 1.67 H new ATOM 255 N SER A 18 -9.352 8.281 2.014 1.00 1.48 N ATOM 256 CA SER A 18 -10.797 8.158 2.156 1.00 2.08 C ATOM 257 C SER A 18 -11.155 7.491 3.479 1.00 1.51 C ATOM 258 O SER A 18 -11.984 7.996 4.236 1.00 1.78 O ATOM 259 CB SER A 18 -11.383 7.356 0.992 1.00 2.99 C ATOM 260 OG SER A 18 -12.657 7.885 0.623 1.00 3.78 O ATOM 0 H SER A 18 -8.898 7.470 1.594 1.00 1.48 H new ATOM 0 HA SER A 18 -11.224 9.161 2.145 1.00 2.08 H new ATOM 0 HB2 SER A 18 -10.705 7.391 0.139 1.00 2.99 H new ATOM 0 HB3 SER A 18 -11.484 6.309 1.276 1.00 2.99 H new ATOM 0 HG SER A 18 -13.023 7.366 -0.124 1.00 3.78 H new ATOM 265 N GLY A 19 -10.523 6.355 3.754 1.00 0.91 N ATOM 266 CA GLY A 19 -10.789 5.640 4.987 1.00 0.58 C ATOM 267 C GLY A 19 -10.113 4.284 5.035 1.00 0.47 C ATOM 268 O GLY A 19 -9.222 4.053 5.853 1.00 0.76 O ATOM 0 H GLY A 19 -9.832 5.917 3.145 1.00 0.91 H new ATOM 0 HA2 GLY A 19 -10.449 6.241 5.831 1.00 0.58 H new ATOM 0 HA3 GLY A 19 -11.865 5.509 5.101 1.00 0.58 H new ATOM 272 N THR A 20 -10.540 3.384 4.156 1.00 0.54 N ATOM 273 CA THR A 20 -9.976 2.041 4.098 1.00 0.59 C ATOM 274 C THR A 20 -8.704 2.017 3.258 1.00 0.47 C ATOM 275 O THR A 20 -7.700 1.422 3.649 1.00 0.57 O ATOM 276 CB THR A 20 -10.996 1.065 3.513 1.00 0.90 C ATOM 277 OG1 THR A 20 -12.315 1.542 3.708 1.00 1.07 O ATOM 278 CG2 THR A 20 -10.915 -0.321 4.115 1.00 1.11 C ATOM 0 H THR A 20 -11.276 3.561 3.473 1.00 0.54 H new ATOM 0 HA THR A 20 -9.726 1.738 5.115 1.00 0.59 H new ATOM 0 HB THR A 20 -10.753 0.996 2.453 1.00 0.90 H new ATOM 0 HG1 THR A 20 -12.953 0.904 3.325 1.00 1.07 H new ATOM 0 HG21 THR A 20 -11.667 -0.962 3.654 1.00 1.11 H new ATOM 0 HG22 THR A 20 -9.924 -0.738 3.937 1.00 1.11 H new ATOM 0 HG23 THR A 20 -11.096 -0.263 5.188 1.00 1.11 H new ATOM 286 N CYS A 21 -8.758 2.663 2.097 1.00 0.52 N ATOM 287 CA CYS A 21 -7.614 2.715 1.191 1.00 0.61 C ATOM 288 C CYS A 21 -6.328 3.053 1.937 1.00 0.48 C ATOM 289 O CYS A 21 -5.405 2.243 2.000 1.00 0.66 O ATOM 290 CB CYS A 21 -7.862 3.745 0.088 1.00 0.85 C ATOM 291 SG CYS A 21 -9.429 3.508 -0.810 1.00 1.24 S ATOM 0 H CYS A 21 -9.583 3.159 1.760 1.00 0.52 H new ATOM 0 HA CYS A 21 -7.497 1.728 0.745 1.00 0.61 H new ATOM 0 HB2 CYS A 21 -7.855 4.742 0.528 1.00 0.85 H new ATOM 0 HB3 CYS A 21 -7.038 3.705 -0.624 1.00 0.85 H new ATOM 296 N ASP A 22 -6.272 4.255 2.499 1.00 0.34 N ATOM 297 CA ASP A 22 -5.094 4.702 3.235 1.00 0.44 C ATOM 298 C ASP A 22 -4.592 3.628 4.197 1.00 0.43 C ATOM 299 O ASP A 22 -3.406 3.580 4.524 1.00 0.67 O ATOM 300 CB ASP A 22 -5.407 5.986 4.007 1.00 0.61 C ATOM 301 CG ASP A 22 -4.240 6.953 4.021 1.00 1.06 C ATOM 302 OD1 ASP A 22 -3.698 7.247 2.935 1.00 1.67 O ATOM 303 OD2 ASP A 22 -3.866 7.416 5.120 1.00 1.39 O ATOM 0 H ASP A 22 -7.028 4.938 2.459 1.00 0.34 H new ATOM 0 HA ASP A 22 -4.306 4.899 2.508 1.00 0.44 H new ATOM 0 HB2 ASP A 22 -6.273 6.473 3.560 1.00 0.61 H new ATOM 0 HB3 ASP A 22 -5.678 5.733 5.032 1.00 0.61 H new ATOM 308 N TYR A 23 -5.499 2.769 4.651 1.00 0.36 N ATOM 309 CA TYR A 23 -5.140 1.700 5.575 1.00 0.52 C ATOM 310 C TYR A 23 -4.822 0.410 4.825 1.00 0.51 C ATOM 311 O TYR A 23 -3.670 -0.024 4.779 1.00 0.64 O ATOM 312 CB TYR A 23 -6.274 1.459 6.573 1.00 0.74 C ATOM 313 CG TYR A 23 -5.804 1.338 8.005 1.00 1.01 C ATOM 314 CD1 TYR A 23 -5.329 2.445 8.696 1.00 1.38 C ATOM 315 CD2 TYR A 23 -5.832 0.115 8.665 1.00 1.36 C ATOM 316 CE1 TYR A 23 -4.896 2.340 10.003 1.00 1.68 C ATOM 317 CE2 TYR A 23 -5.401 0.001 9.973 1.00 1.64 C ATOM 318 CZ TYR A 23 -4.934 1.116 10.637 1.00 1.66 C ATOM 319 OH TYR A 23 -4.504 1.006 11.940 1.00 2.01 O ATOM 0 H TYR A 23 -6.486 2.792 4.395 1.00 0.36 H new ATOM 0 HA TYR A 23 -4.247 2.009 6.117 1.00 0.52 H new ATOM 0 HB2 TYR A 23 -6.989 2.278 6.502 1.00 0.74 H new ATOM 0 HB3 TYR A 23 -6.804 0.548 6.295 1.00 0.74 H new ATOM 0 HD1 TYR A 23 -5.298 3.405 8.202 1.00 1.38 H new ATOM 0 HD2 TYR A 23 -6.196 -0.760 8.147 1.00 1.36 H new ATOM 0 HE1 TYR A 23 -4.530 3.211 10.526 1.00 1.68 H new ATOM 0 HE2 TYR A 23 -5.430 -0.956 10.473 1.00 1.64 H new ATOM 0 HH TYR A 23 -4.598 0.077 12.238 1.00 2.01 H new ATOM 329 N MET A 24 -5.849 -0.198 4.243 1.00 0.59 N ATOM 330 CA MET A 24 -5.693 -1.434 3.499 1.00 0.77 C ATOM 331 C MET A 24 -4.605 -1.311 2.437 1.00 0.65 C ATOM 332 O MET A 24 -3.802 -2.227 2.249 1.00 0.72 O ATOM 333 CB MET A 24 -7.023 -1.793 2.850 1.00 1.07 C ATOM 334 CG MET A 24 -7.870 -2.734 3.685 1.00 1.89 C ATOM 335 SD MET A 24 -8.291 -2.053 5.300 1.00 2.84 S ATOM 336 CE MET A 24 -7.679 -3.343 6.382 1.00 3.89 C ATOM 0 H MET A 24 -6.806 0.152 4.275 1.00 0.59 H new ATOM 0 HA MET A 24 -5.390 -2.222 4.189 1.00 0.77 H new ATOM 0 HB2 MET A 24 -7.586 -0.878 2.664 1.00 1.07 H new ATOM 0 HB3 MET A 24 -6.833 -2.252 1.880 1.00 1.07 H new ATOM 0 HG2 MET A 24 -8.787 -2.966 3.144 1.00 1.89 H new ATOM 0 HG3 MET A 24 -7.334 -3.673 3.821 1.00 1.89 H new ATOM 0 HE1 MET A 24 -7.867 -3.067 7.420 1.00 3.89 H new ATOM 0 HE2 MET A 24 -8.190 -4.279 6.157 1.00 3.89 H new ATOM 0 HE3 MET A 24 -6.607 -3.469 6.228 1.00 3.89 H new ATOM 346 N TYR A 25 -4.585 -0.180 1.741 1.00 0.67 N ATOM 347 CA TYR A 25 -3.598 0.056 0.693 1.00 0.82 C ATOM 348 C TYR A 25 -2.183 0.052 1.262 1.00 0.67 C ATOM 349 O TYR A 25 -1.393 -0.851 0.986 1.00 0.70 O ATOM 350 CB TYR A 25 -3.872 1.389 -0.006 1.00 1.04 C ATOM 351 CG TYR A 25 -3.199 1.514 -1.355 1.00 1.51 C ATOM 352 CD1 TYR A 25 -3.221 0.463 -2.263 1.00 1.93 C ATOM 353 CD2 TYR A 25 -2.541 2.683 -1.718 1.00 1.87 C ATOM 354 CE1 TYR A 25 -2.606 0.573 -3.495 1.00 2.36 C ATOM 355 CE2 TYR A 25 -1.924 2.800 -2.948 1.00 2.36 C ATOM 356 CZ TYR A 25 -1.959 1.743 -3.833 1.00 2.49 C ATOM 357 OH TYR A 25 -1.345 1.856 -5.060 1.00 3.00 O ATOM 0 H TYR A 25 -5.241 0.588 1.883 1.00 0.67 H new ATOM 0 HA TYR A 25 -3.681 -0.753 -0.033 1.00 0.82 H new ATOM 0 HB2 TYR A 25 -4.948 1.509 -0.133 1.00 1.04 H new ATOM 0 HB3 TYR A 25 -3.535 2.203 0.636 1.00 1.04 H new ATOM 0 HD1 TYR A 25 -3.727 -0.455 -2.002 1.00 1.93 H new ATOM 0 HD2 TYR A 25 -2.512 3.513 -1.027 1.00 1.87 H new ATOM 0 HE1 TYR A 25 -2.632 -0.253 -4.190 1.00 2.36 H new ATOM 0 HE2 TYR A 25 -1.416 3.715 -3.216 1.00 2.36 H new ATOM 0 HH TYR A 25 -0.937 2.743 -5.141 1.00 3.00 H new ATOM 367 N SER A 26 -1.870 1.072 2.053 1.00 0.66 N ATOM 368 CA SER A 26 -0.549 1.194 2.661 1.00 0.76 C ATOM 369 C SER A 26 -0.135 -0.103 3.346 1.00 0.64 C ATOM 370 O SER A 26 1.031 -0.496 3.300 1.00 0.98 O ATOM 371 CB SER A 26 -0.536 2.343 3.671 1.00 0.92 C ATOM 372 OG SER A 26 0.008 3.519 3.100 1.00 1.33 O ATOM 0 H SER A 26 -2.513 1.828 2.289 1.00 0.66 H new ATOM 0 HA SER A 26 0.167 1.404 1.867 1.00 0.76 H new ATOM 0 HB2 SER A 26 -1.551 2.539 4.016 1.00 0.92 H new ATOM 0 HB3 SER A 26 0.048 2.056 4.545 1.00 0.92 H new ATOM 0 HG SER A 26 -0.682 3.977 2.576 1.00 1.33 H new ATOM 378 N HIS A 27 -1.094 -0.761 3.988 1.00 0.38 N ATOM 379 CA HIS A 27 -0.826 -2.011 4.690 1.00 0.53 C ATOM 380 C HIS A 27 -0.600 -3.157 3.709 1.00 0.44 C ATOM 381 O HIS A 27 0.418 -3.848 3.772 1.00 0.56 O ATOM 382 CB HIS A 27 -1.985 -2.351 5.627 1.00 0.80 C ATOM 383 CG HIS A 27 -1.717 -3.540 6.496 1.00 1.28 C ATOM 384 ND1 HIS A 27 -1.518 -4.808 5.994 1.00 1.97 N ATOM 385 CD2 HIS A 27 -1.612 -3.647 7.842 1.00 1.90 C ATOM 386 CE1 HIS A 27 -1.302 -5.645 6.993 1.00 2.28 C ATOM 387 NE2 HIS A 27 -1.353 -4.966 8.124 1.00 2.22 N ATOM 0 H HIS A 27 -2.064 -0.450 4.037 1.00 0.38 H new ATOM 0 HA HIS A 27 0.083 -1.877 5.276 1.00 0.53 H new ATOM 0 HB2 HIS A 27 -2.197 -1.489 6.259 1.00 0.80 H new ATOM 0 HB3 HIS A 27 -2.880 -2.538 5.033 1.00 0.80 H new ATOM 0 HD2 HIS A 27 -1.713 -2.846 8.559 1.00 1.90 H new ATOM 0 HE1 HIS A 27 -1.115 -6.705 6.900 1.00 2.28 H new ATOM 0 HE2 HIS A 27 -1.221 -5.358 9.057 1.00 2.22 H new ATOM 396 N CYS A 28 -1.554 -3.357 2.807 1.00 0.44 N ATOM 397 CA CYS A 28 -1.460 -4.423 1.817 1.00 0.55 C ATOM 398 C CYS A 28 -0.219 -4.260 0.945 1.00 0.55 C ATOM 399 O CYS A 28 0.622 -5.158 0.872 1.00 0.81 O ATOM 400 CB CYS A 28 -2.713 -4.442 0.940 1.00 0.70 C ATOM 401 SG CYS A 28 -2.726 -5.763 -0.315 1.00 0.99 S ATOM 0 H CYS A 28 -2.402 -2.794 2.741 1.00 0.44 H new ATOM 0 HA CYS A 28 -1.380 -5.370 2.351 1.00 0.55 H new ATOM 0 HB2 CYS A 28 -3.589 -4.555 1.579 1.00 0.70 H new ATOM 0 HB3 CYS A 28 -2.807 -3.479 0.438 1.00 0.70 H new ATOM 406 N PHE A 29 -0.111 -3.113 0.283 1.00 0.57 N ATOM 407 CA PHE A 29 1.027 -2.836 -0.588 1.00 0.80 C ATOM 408 C PHE A 29 2.290 -2.557 0.223 1.00 1.35 C ATOM 409 O PHE A 29 3.404 -2.695 -0.281 1.00 2.07 O ATOM 410 CB PHE A 29 0.721 -1.648 -1.501 1.00 1.15 C ATOM 411 CG PHE A 29 0.538 -2.031 -2.942 1.00 1.54 C ATOM 412 CD1 PHE A 29 1.636 -2.281 -3.751 1.00 1.95 C ATOM 413 CD2 PHE A 29 -0.730 -2.137 -3.489 1.00 2.07 C ATOM 414 CE1 PHE A 29 1.471 -2.632 -5.077 1.00 2.52 C ATOM 415 CE2 PHE A 29 -0.901 -2.487 -4.816 1.00 2.69 C ATOM 416 CZ PHE A 29 0.198 -2.742 -5.608 1.00 2.80 C ATOM 0 H PHE A 29 -0.797 -2.360 0.333 1.00 0.57 H new ATOM 0 HA PHE A 29 1.202 -3.722 -1.199 1.00 0.80 H new ATOM 0 HB2 PHE A 29 -0.183 -1.152 -1.148 1.00 1.15 H new ATOM 0 HB3 PHE A 29 1.532 -0.924 -1.426 1.00 1.15 H new ATOM 0 HD1 PHE A 29 2.631 -2.200 -3.340 1.00 1.95 H new ATOM 0 HD2 PHE A 29 -1.595 -1.944 -2.872 1.00 2.07 H new ATOM 0 HE1 PHE A 29 2.334 -2.820 -5.698 1.00 2.52 H new ATOM 0 HE2 PHE A 29 -1.895 -2.560 -5.232 1.00 2.69 H new ATOM 0 HZ PHE A 29 0.066 -3.027 -6.641 1.00 2.80 H new