USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 314 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 31 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 47 GLN : amide:sc= -0.405 K(o=-0.41,f=-4.3!) USER MOD Single : A 7 THR OG1 : rot 53:sc= 0.35 USER MOD Single : A 10 THR OG1 : rot -67:sc= 1.15 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.036) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 83:sc= 0.256 USER MOD Single : A 24 THR OG1 : rot -96:sc= 0.161 USER MOD Single : A 25 THR OG1 : rot 150:sc= -1.6 USER MOD Single : A 28 GLN : amide:sc= -0.325 K(o=-0.32,f=-2.3!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 10:sc= 0.996 USER MOD Single : A 36 SER OG : rot 10:sc= 0.06 USER MOD Single : A 44 GLN : amide:sc= -0.624 K(o=-0.62,f=-3.1!) USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot -120:sc= -0.26 USER MOD Single : A 51 GLN : amide:sc=-0.00661 X(o=-0.0066,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 7.432 -4.819 -0.349 1.00 0.00 N ATOM 16 CA PRO A 2 6.067 -5.056 0.089 1.00 0.00 C ATOM 17 C PRO A 2 5.692 -6.532 -0.056 1.00 0.00 C ATOM 18 O PRO A 2 4.571 -6.926 0.262 1.00 0.00 O ATOM 19 CB PRO A 2 5.213 -4.139 -0.772 1.00 0.00 C ATOM 20 CG PRO A 2 6.074 -3.770 -1.969 1.00 0.00 C ATOM 21 CD PRO A 2 7.508 -4.162 -1.650 1.00 0.00 C ATOM 0 HA PRO A 2 5.921 -4.838 1.147 1.00 0.00 H new ATOM 0 HB2 PRO A 2 4.298 -4.640 -1.089 1.00 0.00 H new ATOM 0 HB3 PRO A 2 4.913 -3.250 -0.217 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.727 -4.288 -2.863 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.007 -2.701 -2.173 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.914 -4.831 -2.409 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.159 -3.288 -1.615 1.00 0.00 H new ATOM 29 N GLU A 3 6.652 -7.308 -0.538 1.00 0.00 N ATOM 30 CA GLU A 3 6.437 -8.732 -0.730 1.00 0.00 C ATOM 31 C GLU A 3 6.028 -9.390 0.590 1.00 0.00 C ATOM 32 O GLU A 3 5.289 -10.373 0.595 1.00 0.00 O ATOM 33 CB GLU A 3 7.684 -9.401 -1.312 1.00 0.00 C ATOM 34 CG GLU A 3 8.829 -9.404 -0.298 1.00 0.00 C ATOM 35 CD GLU A 3 10.120 -9.930 -0.929 1.00 0.00 C ATOM 36 OE1 GLU A 3 10.127 -11.125 -1.294 1.00 0.00 O ATOM 37 OE2 GLU A 3 11.070 -9.124 -1.033 1.00 0.00 O ATOM 0 H GLU A 3 7.580 -6.977 -0.801 1.00 0.00 H new ATOM 0 HA GLU A 3 5.626 -8.864 -1.446 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.449 -10.425 -1.604 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.995 -8.876 -2.215 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.989 -8.393 0.078 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.560 -10.023 0.558 1.00 0.00 H new ATOM 44 N ASP A 4 6.526 -8.820 1.678 1.00 0.00 N ATOM 45 CA ASP A 4 6.221 -9.338 3.000 1.00 0.00 C ATOM 46 C ASP A 4 4.893 -8.750 3.481 1.00 0.00 C ATOM 47 O ASP A 4 4.241 -9.315 4.357 1.00 0.00 O ATOM 48 CB ASP A 4 7.304 -8.947 4.008 1.00 0.00 C ATOM 49 CG ASP A 4 8.721 -8.866 3.436 1.00 0.00 C ATOM 50 OD1 ASP A 4 9.112 -9.835 2.749 1.00 0.00 O ATOM 51 OD2 ASP A 4 9.381 -7.838 3.699 1.00 0.00 O ATOM 0 H ASP A 4 7.139 -8.004 1.670 1.00 0.00 H new ATOM 0 HA ASP A 4 6.167 -10.424 2.932 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.046 -7.979 4.438 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.298 -9.670 4.823 1.00 0.00 H new ATOM 56 N TRP A 5 4.533 -7.622 2.886 1.00 0.00 N ATOM 57 CA TRP A 5 3.295 -6.951 3.243 1.00 0.00 C ATOM 58 C TRP A 5 2.399 -6.922 2.003 1.00 0.00 C ATOM 59 O TRP A 5 2.512 -7.783 1.131 1.00 0.00 O ATOM 60 CB TRP A 5 3.570 -5.558 3.813 1.00 0.00 C ATOM 61 CG TRP A 5 5.037 -5.312 4.174 1.00 0.00 C ATOM 62 CD1 TRP A 5 5.805 -6.008 5.024 1.00 0.00 C ATOM 63 CD2 TRP A 5 5.886 -4.265 3.658 1.00 0.00 C ATOM 64 NE1 TRP A 5 7.081 -5.488 5.093 1.00 0.00 N ATOM 65 CE2 TRP A 5 7.132 -4.395 4.236 1.00 0.00 C ATOM 66 CE3 TRP A 5 5.610 -3.243 2.733 1.00 0.00 C ATOM 67 CZ2 TRP A 5 8.201 -3.536 3.953 1.00 0.00 C ATOM 68 CZ3 TRP A 5 6.688 -2.393 2.462 1.00 0.00 C ATOM 69 CH2 TRP A 5 7.949 -2.510 3.035 1.00 0.00 C ATOM 0 H TRP A 5 5.077 -7.156 2.160 1.00 0.00 H new ATOM 0 HA TRP A 5 2.778 -7.493 4.035 1.00 0.00 H new ATOM 0 HB2 TRP A 5 3.255 -4.810 3.085 1.00 0.00 H new ATOM 0 HB3 TRP A 5 2.958 -5.414 4.703 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.467 -6.867 5.584 1.00 0.00 H new ATOM 0 HE1 TRP A 5 7.846 -5.841 5.667 1.00 0.00 H new ATOM 0 HE3 TRP A 5 4.642 -3.123 2.268 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.168 -3.659 4.418 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 6.529 -1.589 1.758 1.00 0.00 H new ATOM 0 HH2 TRP A 5 8.731 -1.812 2.773 1.00 0.00 H new ATOM 80 N PHE A 6 1.528 -5.924 1.964 1.00 0.00 N ATOM 81 CA PHE A 6 0.613 -5.773 0.845 1.00 0.00 C ATOM 82 C PHE A 6 -0.269 -7.013 0.687 1.00 0.00 C ATOM 83 O PHE A 6 0.237 -8.127 0.558 1.00 0.00 O ATOM 84 CB PHE A 6 1.468 -5.605 -0.413 1.00 0.00 C ATOM 85 CG PHE A 6 0.699 -5.811 -1.719 1.00 0.00 C ATOM 86 CD1 PHE A 6 -0.346 -4.998 -2.029 1.00 0.00 C ATOM 87 CD2 PHE A 6 1.061 -6.807 -2.572 1.00 0.00 C ATOM 88 CE1 PHE A 6 -1.059 -5.188 -3.242 1.00 0.00 C ATOM 89 CE2 PHE A 6 0.348 -6.998 -3.784 1.00 0.00 C ATOM 90 CZ PHE A 6 -0.697 -6.185 -4.094 1.00 0.00 C ATOM 0 H PHE A 6 1.437 -5.212 2.689 1.00 0.00 H new ATOM 0 HA PHE A 6 -0.039 -4.915 1.011 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.903 -4.606 -0.413 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.296 -6.313 -0.375 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.634 -4.207 -1.352 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.891 -7.453 -2.327 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.888 -4.541 -3.488 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.635 -7.789 -4.460 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.240 -6.331 -5.016 1.00 0.00 H new ATOM 100 N THR A 7 -1.573 -6.778 0.701 1.00 0.00 N ATOM 101 CA THR A 7 -2.530 -7.862 0.560 1.00 0.00 C ATOM 102 C THR A 7 -3.281 -7.741 -0.767 1.00 0.00 C ATOM 103 O THR A 7 -4.278 -7.025 -0.858 1.00 0.00 O ATOM 104 CB THR A 7 -3.450 -7.842 1.783 1.00 0.00 C ATOM 105 OG1 THR A 7 -3.984 -6.521 1.794 1.00 0.00 O ATOM 106 CG2 THR A 7 -2.676 -7.942 3.099 1.00 0.00 C ATOM 0 H THR A 7 -1.989 -5.853 0.808 1.00 0.00 H new ATOM 0 HA THR A 7 -2.030 -8.830 0.527 1.00 0.00 H new ATOM 0 HB THR A 7 -4.161 -8.666 1.716 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.371 -6.317 0.917 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.375 -7.923 3.935 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.111 -8.874 3.119 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.989 -7.100 3.182 1.00 0.00 H new ATOM 114 N PRO A 8 -2.762 -8.471 -1.790 1.00 0.00 N ATOM 115 CA PRO A 8 -3.372 -8.452 -3.108 1.00 0.00 C ATOM 116 C PRO A 8 -4.660 -9.278 -3.128 1.00 0.00 C ATOM 117 O PRO A 8 -5.317 -9.385 -4.162 1.00 0.00 O ATOM 118 CB PRO A 8 -2.304 -8.995 -4.044 1.00 0.00 C ATOM 119 CG PRO A 8 -1.309 -9.729 -3.160 1.00 0.00 C ATOM 120 CD PRO A 8 -1.583 -9.330 -1.719 1.00 0.00 C ATOM 0 HA PRO A 8 -3.680 -7.452 -3.414 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.738 -9.667 -4.784 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.818 -8.188 -4.592 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.411 -10.807 -3.284 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.287 -9.472 -3.440 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.767 -10.204 -1.094 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.734 -8.802 -1.286 1.00 0.00 H new ATOM 128 N ASP A 9 -4.982 -9.841 -1.972 1.00 0.00 N ATOM 129 CA ASP A 9 -6.179 -10.654 -1.843 1.00 0.00 C ATOM 130 C ASP A 9 -7.350 -9.766 -1.416 1.00 0.00 C ATOM 131 O ASP A 9 -8.487 -10.228 -1.339 1.00 0.00 O ATOM 132 CB ASP A 9 -5.996 -11.739 -0.780 1.00 0.00 C ATOM 133 CG ASP A 9 -6.407 -13.147 -1.216 1.00 0.00 C ATOM 134 OD1 ASP A 9 -7.617 -13.442 -1.116 1.00 0.00 O ATOM 135 OD2 ASP A 9 -5.501 -13.897 -1.640 1.00 0.00 O ATOM 0 H ASP A 9 -4.434 -9.750 -1.116 1.00 0.00 H new ATOM 0 HA ASP A 9 -6.373 -11.123 -2.807 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -4.948 -11.759 -0.480 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.575 -11.464 0.102 1.00 0.00 H new ATOM 140 N THR A 10 -7.030 -8.509 -1.149 1.00 0.00 N ATOM 141 CA THR A 10 -8.041 -7.552 -0.732 1.00 0.00 C ATOM 142 C THR A 10 -7.723 -6.163 -1.288 1.00 0.00 C ATOM 143 O THR A 10 -7.801 -5.169 -0.568 1.00 0.00 O ATOM 144 CB THR A 10 -8.126 -7.590 0.795 1.00 0.00 C ATOM 145 OG1 THR A 10 -9.077 -6.578 1.115 1.00 0.00 O ATOM 146 CG2 THR A 10 -6.835 -7.115 1.465 1.00 0.00 C ATOM 0 H THR A 10 -6.085 -8.131 -1.213 1.00 0.00 H new ATOM 0 HA THR A 10 -9.021 -7.812 -1.134 1.00 0.00 H new ATOM 0 HB THR A 10 -8.351 -8.605 1.121 1.00 0.00 H new ATOM 0 HG1 THR A 10 -8.707 -5.699 0.890 1.00 0.00 H new ATOM 0 HG21 THR A 10 -6.949 -7.162 2.548 1.00 0.00 H new ATOM 0 HG22 THR A 10 -6.009 -7.757 1.159 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.627 -6.088 1.166 1.00 0.00 H new ATOM 154 N CYS A 11 -7.371 -6.138 -2.566 1.00 0.00 N ATOM 155 CA CYS A 11 -7.041 -4.887 -3.227 1.00 0.00 C ATOM 156 C CYS A 11 -7.154 -5.099 -4.738 1.00 0.00 C ATOM 157 O CYS A 11 -7.201 -6.235 -5.208 1.00 0.00 O ATOM 158 CB CYS A 11 -5.655 -4.383 -2.823 1.00 0.00 C ATOM 159 SG CYS A 11 -5.545 -2.577 -2.551 1.00 0.00 S ATOM 0 H CYS A 11 -7.307 -6.964 -3.161 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.741 -4.112 -2.916 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.350 -4.893 -1.909 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.942 -4.664 -3.598 1.00 0.00 H new ATOM 164 N ALA A 12 -7.194 -3.987 -5.458 1.00 0.00 N ATOM 165 CA ALA A 12 -7.300 -4.036 -6.906 1.00 0.00 C ATOM 166 C ALA A 12 -5.904 -3.904 -7.520 1.00 0.00 C ATOM 167 O ALA A 12 -5.682 -3.062 -8.388 1.00 0.00 O ATOM 168 CB ALA A 12 -8.254 -2.941 -7.386 1.00 0.00 C ATOM 0 H ALA A 12 -7.155 -3.047 -5.065 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.713 -4.992 -7.228 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.333 -2.978 -8.472 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -9.238 -3.097 -6.945 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.871 -1.966 -7.083 1.00 0.00 H new ATOM 174 N TYR A 13 -5.001 -4.749 -7.045 1.00 0.00 N ATOM 175 CA TYR A 13 -3.634 -4.738 -7.536 1.00 0.00 C ATOM 176 C TYR A 13 -3.053 -6.152 -7.574 1.00 0.00 C ATOM 177 O TYR A 13 -3.269 -6.941 -6.655 1.00 0.00 O ATOM 178 CB TYR A 13 -2.835 -3.897 -6.539 1.00 0.00 C ATOM 179 CG TYR A 13 -3.421 -2.507 -6.286 1.00 0.00 C ATOM 180 CD1 TYR A 13 -4.522 -2.361 -5.467 1.00 0.00 C ATOM 181 CD2 TYR A 13 -2.849 -1.398 -6.876 1.00 0.00 C ATOM 182 CE1 TYR A 13 -5.075 -1.053 -5.228 1.00 0.00 C ATOM 183 CE2 TYR A 13 -3.401 -0.090 -6.638 1.00 0.00 C ATOM 184 CZ TYR A 13 -4.487 0.018 -5.826 1.00 0.00 C ATOM 185 OH TYR A 13 -5.008 1.254 -5.601 1.00 0.00 O ATOM 0 H TYR A 13 -5.190 -5.446 -6.325 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.593 -4.337 -8.549 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.777 -4.433 -5.592 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.815 -3.788 -6.907 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.969 -3.229 -5.005 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.987 -1.512 -7.517 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.936 -0.925 -4.589 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.963 0.786 -7.094 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.486 1.923 -6.091 1.00 0.00 H new ATOM 195 N GLY A 14 -2.327 -6.431 -8.647 1.00 0.00 N ATOM 196 CA GLY A 14 -1.713 -7.737 -8.816 1.00 0.00 C ATOM 197 C GLY A 14 -0.258 -7.725 -8.342 1.00 0.00 C ATOM 198 O GLY A 14 0.223 -8.708 -7.780 1.00 0.00 O ATOM 0 H GLY A 14 -2.150 -5.775 -9.408 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.276 -8.483 -8.255 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.755 -8.029 -9.865 1.00 0.00 H new ATOM 202 N ASP A 15 0.401 -6.602 -8.585 1.00 0.00 N ATOM 203 CA ASP A 15 1.790 -6.449 -8.189 1.00 0.00 C ATOM 204 C ASP A 15 1.860 -5.661 -6.880 1.00 0.00 C ATOM 205 O ASP A 15 0.990 -4.837 -6.600 1.00 0.00 O ATOM 206 CB ASP A 15 2.582 -5.678 -9.247 1.00 0.00 C ATOM 207 CG ASP A 15 2.499 -6.251 -10.663 1.00 0.00 C ATOM 208 OD1 ASP A 15 2.372 -7.490 -10.767 1.00 0.00 O ATOM 209 OD2 ASP A 15 2.563 -5.437 -11.610 1.00 0.00 O ATOM 0 H ASP A 15 -0.002 -5.789 -9.051 1.00 0.00 H new ATOM 0 HA ASP A 15 2.218 -7.444 -8.071 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.226 -4.648 -9.267 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.629 -5.647 -8.945 1.00 0.00 H new ATOM 214 N SER A 16 2.902 -5.943 -6.111 1.00 0.00 N ATOM 215 CA SER A 16 3.096 -5.271 -4.838 1.00 0.00 C ATOM 216 C SER A 16 3.823 -3.942 -5.053 1.00 0.00 C ATOM 217 O SER A 16 3.515 -2.948 -4.396 1.00 0.00 O ATOM 218 CB SER A 16 3.879 -6.153 -3.863 1.00 0.00 C ATOM 219 OG SER A 16 5.168 -6.491 -4.368 1.00 0.00 O ATOM 0 H SER A 16 3.621 -6.628 -6.346 1.00 0.00 H new ATOM 0 HA SER A 16 2.116 -5.075 -4.402 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.987 -5.634 -2.911 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.316 -7.065 -3.666 1.00 0.00 H new ATOM 0 HG SER A 16 5.637 -7.053 -3.717 1.00 0.00 H new ATOM 225 N ASN A 17 4.774 -3.966 -5.975 1.00 0.00 N ATOM 226 CA ASN A 17 5.547 -2.776 -6.284 1.00 0.00 C ATOM 227 C ASN A 17 4.627 -1.721 -6.900 1.00 0.00 C ATOM 228 O ASN A 17 4.737 -0.536 -6.587 1.00 0.00 O ATOM 229 CB ASN A 17 6.654 -3.085 -7.294 1.00 0.00 C ATOM 230 CG ASN A 17 7.648 -1.926 -7.391 1.00 0.00 C ATOM 231 OD1 ASN A 17 7.455 -0.968 -8.122 1.00 0.00 O ATOM 232 ND2 ASN A 17 8.719 -2.066 -6.616 1.00 0.00 N ATOM 0 H ASN A 17 5.027 -4.792 -6.518 1.00 0.00 H new ATOM 0 HA ASN A 17 5.994 -2.415 -5.358 1.00 0.00 H new ATOM 0 HB2 ASN A 17 7.178 -3.994 -6.998 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.215 -3.275 -8.273 1.00 0.00 H new ATOM 0 HD21 ASN A 17 9.441 -1.346 -6.610 1.00 0.00 H new ATOM 0 HD22 ASN A 17 8.818 -2.893 -6.028 1.00 0.00 H new ATOM 239 N THR A 18 3.739 -2.188 -7.765 1.00 0.00 N ATOM 240 CA THR A 18 2.799 -1.300 -8.428 1.00 0.00 C ATOM 241 C THR A 18 1.735 -0.817 -7.440 1.00 0.00 C ATOM 242 O THR A 18 1.341 0.348 -7.468 1.00 0.00 O ATOM 243 CB THR A 18 2.218 -2.040 -9.634 1.00 0.00 C ATOM 244 OG1 THR A 18 1.918 -1.005 -10.565 1.00 0.00 O ATOM 245 CG2 THR A 18 0.859 -2.675 -9.332 1.00 0.00 C ATOM 0 H THR A 18 3.650 -3.171 -8.022 1.00 0.00 H new ATOM 0 HA THR A 18 3.294 -0.399 -8.790 1.00 0.00 H new ATOM 0 HB THR A 18 2.916 -2.813 -9.956 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.538 -1.397 -11.379 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.491 -3.187 -10.221 1.00 0.00 H new ATOM 0 HG22 THR A 18 0.965 -3.392 -8.518 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.151 -1.899 -9.042 1.00 0.00 H new ATOM 253 N ALA A 19 1.300 -1.737 -6.592 1.00 0.00 N ATOM 254 CA ALA A 19 0.289 -1.419 -5.598 1.00 0.00 C ATOM 255 C ALA A 19 0.784 -0.265 -4.724 1.00 0.00 C ATOM 256 O ALA A 19 0.127 0.771 -4.627 1.00 0.00 O ATOM 257 CB ALA A 19 -0.035 -2.671 -4.780 1.00 0.00 C ATOM 0 H ALA A 19 1.629 -2.702 -6.573 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.634 -1.096 -6.080 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.793 -2.432 -4.034 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.410 -3.451 -5.442 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.867 -3.022 -4.280 1.00 0.00 H new ATOM 263 N TRP A 20 1.938 -0.482 -4.110 1.00 0.00 N ATOM 264 CA TRP A 20 2.528 0.528 -3.248 1.00 0.00 C ATOM 265 C TRP A 20 2.700 1.808 -4.068 1.00 0.00 C ATOM 266 O TRP A 20 2.365 2.897 -3.603 1.00 0.00 O ATOM 267 CB TRP A 20 3.839 0.029 -2.637 1.00 0.00 C ATOM 268 CG TRP A 20 4.605 1.095 -1.851 1.00 0.00 C ATOM 269 CD1 TRP A 20 5.116 2.247 -2.306 1.00 0.00 C ATOM 270 CD2 TRP A 20 4.928 1.060 -0.445 1.00 0.00 C ATOM 271 NE1 TRP A 20 5.742 2.955 -1.301 1.00 0.00 N ATOM 272 CE2 TRP A 20 5.625 2.210 -0.133 1.00 0.00 C ATOM 273 CE3 TRP A 20 4.642 0.089 0.531 1.00 0.00 C ATOM 274 CZ2 TRP A 20 6.093 2.497 1.155 1.00 0.00 C ATOM 275 CZ3 TRP A 20 5.117 0.391 1.813 1.00 0.00 C ATOM 276 CH2 TRP A 20 5.819 1.544 2.143 1.00 0.00 C ATOM 0 H TRP A 20 2.480 -1.342 -4.192 1.00 0.00 H new ATOM 0 HA TRP A 20 1.875 0.742 -2.402 1.00 0.00 H new ATOM 0 HB2 TRP A 20 3.623 -0.810 -1.976 1.00 0.00 H new ATOM 0 HB3 TRP A 20 4.479 -0.349 -3.434 1.00 0.00 H new ATOM 0 HD1 TRP A 20 5.047 2.580 -3.331 1.00 0.00 H new ATOM 0 HE1 TRP A 20 6.205 3.859 -1.397 1.00 0.00 H new ATOM 0 HE3 TRP A 20 4.099 -0.818 0.309 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 6.636 3.404 1.374 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 4.924 -0.322 2.601 1.00 0.00 H new ATOM 0 HH2 TRP A 20 6.152 1.704 3.158 1.00 0.00 H new ATOM 287 N THR A 21 3.222 1.635 -5.273 1.00 0.00 N ATOM 288 CA THR A 21 3.443 2.763 -6.162 1.00 0.00 C ATOM 289 C THR A 21 2.132 3.512 -6.409 1.00 0.00 C ATOM 290 O THR A 21 2.024 4.698 -6.102 1.00 0.00 O ATOM 291 CB THR A 21 4.092 2.235 -7.443 1.00 0.00 C ATOM 292 OG1 THR A 21 5.483 2.477 -7.253 1.00 0.00 O ATOM 293 CG2 THR A 21 3.732 3.075 -8.671 1.00 0.00 C ATOM 0 H THR A 21 3.498 0.730 -5.655 1.00 0.00 H new ATOM 0 HA THR A 21 4.118 3.493 -5.715 1.00 0.00 H new ATOM 0 HB THR A 21 3.784 1.202 -7.606 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.980 2.163 -8.037 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.218 2.657 -9.553 1.00 0.00 H new ATOM 0 HG22 THR A 21 2.651 3.066 -8.814 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.070 4.101 -8.522 1.00 0.00 H new ATOM 301 N THR A 22 1.169 2.789 -6.960 1.00 0.00 N ATOM 302 CA THR A 22 -0.130 3.370 -7.252 1.00 0.00 C ATOM 303 C THR A 22 -0.746 3.962 -5.983 1.00 0.00 C ATOM 304 O THR A 22 -1.648 4.795 -6.056 1.00 0.00 O ATOM 305 CB THR A 22 -0.997 2.289 -7.901 1.00 0.00 C ATOM 306 OG1 THR A 22 -0.365 2.043 -9.154 1.00 0.00 O ATOM 307 CG2 THR A 22 -2.388 2.803 -8.279 1.00 0.00 C ATOM 0 H THR A 22 1.262 1.805 -7.212 1.00 0.00 H new ATOM 0 HA THR A 22 -0.043 4.201 -7.952 1.00 0.00 H new ATOM 0 HB THR A 22 -1.095 1.444 -7.219 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.375 1.413 -9.029 1.00 0.00 H new ATOM 0 HG21 THR A 22 -2.962 1.997 -8.735 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.902 3.153 -7.384 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.292 3.626 -8.987 1.00 0.00 H new ATOM 315 N CYS A 23 -0.235 3.508 -4.848 1.00 0.00 N ATOM 316 CA CYS A 23 -0.723 3.983 -3.564 1.00 0.00 C ATOM 317 C CYS A 23 0.027 5.268 -3.210 1.00 0.00 C ATOM 318 O CYS A 23 -0.560 6.204 -2.669 1.00 0.00 O ATOM 319 CB CYS A 23 -0.577 2.918 -2.475 1.00 0.00 C ATOM 320 SG CYS A 23 -2.158 2.259 -1.830 1.00 0.00 S ATOM 0 H CYS A 23 0.512 2.816 -4.791 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.790 4.194 -3.633 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.010 2.090 -2.872 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.011 3.342 -1.646 1.00 0.00 H new ATOM 325 N THR A 24 1.313 5.273 -3.530 1.00 0.00 N ATOM 326 CA THR A 24 2.149 6.428 -3.252 1.00 0.00 C ATOM 327 C THR A 24 2.035 7.453 -4.383 1.00 0.00 C ATOM 328 O THR A 24 3.045 7.960 -4.870 1.00 0.00 O ATOM 329 CB THR A 24 3.578 5.933 -3.023 1.00 0.00 C ATOM 330 OG1 THR A 24 3.820 5.052 -4.116 1.00 0.00 O ATOM 331 CG2 THR A 24 3.696 5.036 -1.789 1.00 0.00 C ATOM 0 H THR A 24 1.796 4.495 -3.979 1.00 0.00 H new ATOM 0 HA THR A 24 1.821 6.946 -2.351 1.00 0.00 H new ATOM 0 HB THR A 24 4.245 6.788 -2.916 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.647 4.129 -3.836 1.00 0.00 H new ATOM 0 HG21 THR A 24 4.730 4.712 -1.672 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.388 5.592 -0.904 1.00 0.00 H new ATOM 0 HG23 THR A 24 3.054 4.163 -1.911 1.00 0.00 H new ATOM 339 N THR A 25 0.797 7.727 -4.767 1.00 0.00 N ATOM 340 CA THR A 25 0.539 8.682 -5.831 1.00 0.00 C ATOM 341 C THR A 25 -0.617 9.608 -5.447 1.00 0.00 C ATOM 342 O THR A 25 -1.407 9.287 -4.560 1.00 0.00 O ATOM 343 CB THR A 25 0.286 7.898 -7.120 1.00 0.00 C ATOM 344 OG1 THR A 25 -0.586 6.844 -6.720 1.00 0.00 O ATOM 345 CG2 THR A 25 1.538 7.175 -7.621 1.00 0.00 C ATOM 0 H THR A 25 -0.038 7.305 -4.361 1.00 0.00 H new ATOM 0 HA THR A 25 1.397 9.334 -5.993 1.00 0.00 H new ATOM 0 HB THR A 25 -0.075 8.577 -7.893 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.165 6.596 -7.470 1.00 0.00 H new ATOM 0 HG21 THR A 25 1.303 6.634 -8.538 1.00 0.00 H new ATOM 0 HG22 THR A 25 2.324 7.904 -7.820 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.880 6.471 -6.862 1.00 0.00 H new ATOM 353 N PRO A 26 -0.682 10.770 -6.152 1.00 0.00 N ATOM 354 CA PRO A 26 -1.728 11.745 -5.893 1.00 0.00 C ATOM 355 C PRO A 26 -3.066 11.279 -6.472 1.00 0.00 C ATOM 356 O PRO A 26 -3.186 11.073 -7.678 1.00 0.00 O ATOM 357 CB PRO A 26 -1.226 13.035 -6.521 1.00 0.00 C ATOM 358 CG PRO A 26 -0.141 12.627 -7.504 1.00 0.00 C ATOM 359 CD PRO A 26 0.236 11.184 -7.209 1.00 0.00 C ATOM 0 HA PRO A 26 -1.921 11.884 -4.829 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.034 13.562 -7.028 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.831 13.711 -5.762 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.498 12.727 -8.529 1.00 0.00 H new ATOM 0 HG3 PRO A 26 0.728 13.277 -7.404 1.00 0.00 H new ATOM 0 HD2 PRO A 26 0.129 10.558 -8.095 1.00 0.00 H new ATOM 0 HD3 PRO A 26 1.274 11.104 -6.886 1.00 0.00 H new ATOM 367 N GLY A 27 -4.037 11.128 -5.584 1.00 0.00 N ATOM 368 CA GLY A 27 -5.362 10.691 -5.991 1.00 0.00 C ATOM 369 C GLY A 27 -6.406 11.045 -4.930 1.00 0.00 C ATOM 370 O GLY A 27 -6.368 12.131 -4.355 1.00 0.00 O ATOM 0 H GLY A 27 -3.933 11.300 -4.584 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -5.628 11.159 -6.939 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -5.358 9.614 -6.158 1.00 0.00 H new ATOM 374 N GLN A 28 -7.313 10.106 -4.702 1.00 0.00 N ATOM 375 CA GLN A 28 -8.366 10.305 -3.720 1.00 0.00 C ATOM 376 C GLN A 28 -8.110 9.439 -2.485 1.00 0.00 C ATOM 377 O GLN A 28 -8.471 9.818 -1.372 1.00 0.00 O ATOM 378 CB GLN A 28 -9.741 10.009 -4.323 1.00 0.00 C ATOM 379 CG GLN A 28 -9.839 8.550 -4.773 1.00 0.00 C ATOM 380 CD GLN A 28 -10.257 8.456 -6.242 1.00 0.00 C ATOM 381 OE1 GLN A 28 -10.140 9.398 -7.008 1.00 0.00 O ATOM 382 NE2 GLN A 28 -10.748 7.270 -6.590 1.00 0.00 N ATOM 0 H GLN A 28 -7.340 9.206 -5.180 1.00 0.00 H new ATOM 0 HA GLN A 28 -8.358 11.351 -3.414 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -10.518 10.220 -3.588 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -9.919 10.668 -5.173 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -8.877 8.057 -4.633 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -10.562 8.022 -4.151 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -10.818 6.524 -5.898 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -11.054 7.106 -7.549 1.00 0.00 H new ATOM 391 N THR A 29 -7.490 8.293 -2.724 1.00 0.00 N ATOM 392 CA THR A 29 -7.182 7.370 -1.644 1.00 0.00 C ATOM 393 C THR A 29 -5.696 7.006 -1.662 1.00 0.00 C ATOM 394 O THR A 29 -5.342 5.829 -1.711 1.00 0.00 O ATOM 395 CB THR A 29 -8.106 6.158 -1.781 1.00 0.00 C ATOM 396 OG1 THR A 29 -7.931 5.738 -3.131 1.00 0.00 O ATOM 397 CG2 THR A 29 -9.586 6.538 -1.697 1.00 0.00 C ATOM 0 H THR A 29 -7.193 7.982 -3.649 1.00 0.00 H new ATOM 0 HA THR A 29 -7.361 7.826 -0.670 1.00 0.00 H new ATOM 0 HB THR A 29 -7.872 5.434 -1.001 1.00 0.00 H new ATOM 0 HG1 THR A 29 -8.493 4.955 -3.305 1.00 0.00 H new ATOM 0 HG21 THR A 29 -10.198 5.642 -1.800 1.00 0.00 H new ATOM 0 HG22 THR A 29 -9.787 7.006 -0.734 1.00 0.00 H new ATOM 0 HG23 THR A 29 -9.828 7.237 -2.498 1.00 0.00 H new ATOM 405 N CYS A 30 -4.866 8.038 -1.620 1.00 0.00 N ATOM 406 CA CYS A 30 -3.427 7.842 -1.630 1.00 0.00 C ATOM 407 C CYS A 30 -3.015 7.237 -0.286 1.00 0.00 C ATOM 408 O CYS A 30 -2.069 6.454 -0.218 1.00 0.00 O ATOM 409 CB CYS A 30 -2.680 9.145 -1.922 1.00 0.00 C ATOM 410 SG CYS A 30 -0.856 9.022 -1.828 1.00 0.00 S ATOM 0 H CYS A 30 -5.163 9.013 -1.579 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.157 7.157 -2.434 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.956 9.490 -2.918 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.016 9.906 -1.217 1.00 0.00 H new ATOM 415 N TYR A 31 -3.746 7.623 0.749 1.00 0.00 N ATOM 416 CA TYR A 31 -3.469 7.128 2.087 1.00 0.00 C ATOM 417 C TYR A 31 -4.559 6.160 2.551 1.00 0.00 C ATOM 418 O TYR A 31 -4.346 5.376 3.474 1.00 0.00 O ATOM 419 CB TYR A 31 -3.472 8.356 3.000 1.00 0.00 C ATOM 420 CG TYR A 31 -3.242 8.034 4.478 1.00 0.00 C ATOM 421 CD1 TYR A 31 -4.307 7.680 5.280 1.00 0.00 C ATOM 422 CD2 TYR A 31 -1.969 8.097 5.008 1.00 0.00 C ATOM 423 CE1 TYR A 31 -4.091 7.376 6.671 1.00 0.00 C ATOM 424 CE2 TYR A 31 -1.753 7.794 6.399 1.00 0.00 C ATOM 425 CZ TYR A 31 -2.824 7.448 7.162 1.00 0.00 C ATOM 426 OH TYR A 31 -2.620 7.162 8.476 1.00 0.00 O ATOM 0 H TYR A 31 -4.530 8.273 0.688 1.00 0.00 H new ATOM 0 HA TYR A 31 -2.520 6.593 2.109 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.698 9.047 2.665 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.427 8.871 2.895 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.303 7.631 4.865 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.135 8.373 4.380 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.916 7.097 7.310 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -0.762 7.841 6.827 1.00 0.00 H new ATOM 0 HH TYR A 31 -1.667 7.253 8.687 1.00 0.00 H new ATOM 436 N THR A 32 -5.703 6.247 1.889 1.00 0.00 N ATOM 437 CA THR A 32 -6.827 5.388 2.221 1.00 0.00 C ATOM 438 C THR A 32 -6.663 4.016 1.565 1.00 0.00 C ATOM 439 O THR A 32 -7.204 3.024 2.049 1.00 0.00 O ATOM 440 CB THR A 32 -8.112 6.110 1.808 1.00 0.00 C ATOM 441 OG1 THR A 32 -8.301 7.091 2.825 1.00 0.00 O ATOM 442 CG2 THR A 32 -9.348 5.215 1.919 1.00 0.00 C ATOM 0 H THR A 32 -5.876 6.899 1.124 1.00 0.00 H new ATOM 0 HA THR A 32 -6.875 5.196 3.293 1.00 0.00 H new ATOM 0 HB THR A 32 -8.014 6.468 0.783 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.112 7.607 2.635 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.232 5.776 1.614 1.00 0.00 H new ATOM 0 HG22 THR A 32 -9.228 4.347 1.271 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.466 4.884 2.951 1.00 0.00 H new ATOM 450 N CYS A 33 -5.914 4.005 0.472 1.00 0.00 N ATOM 451 CA CYS A 33 -5.671 2.771 -0.256 1.00 0.00 C ATOM 452 C CYS A 33 -4.689 1.921 0.553 1.00 0.00 C ATOM 453 O CYS A 33 -4.860 0.708 0.668 1.00 0.00 O ATOM 454 CB CYS A 33 -5.160 3.041 -1.673 1.00 0.00 C ATOM 455 SG CYS A 33 -3.476 3.751 -1.759 1.00 0.00 S ATOM 0 H CYS A 33 -5.468 4.831 0.073 1.00 0.00 H new ATOM 0 HA CYS A 33 -6.608 2.226 -0.376 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -5.174 2.106 -2.233 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.852 3.721 -2.170 1.00 0.00 H new ATOM 460 N CYS A 34 -3.681 2.591 1.092 1.00 0.00 N ATOM 461 CA CYS A 34 -2.672 1.912 1.887 1.00 0.00 C ATOM 462 C CYS A 34 -3.367 1.234 3.069 1.00 0.00 C ATOM 463 O CYS A 34 -2.800 0.343 3.699 1.00 0.00 O ATOM 464 CB CYS A 34 -1.573 2.873 2.345 1.00 0.00 C ATOM 465 SG CYS A 34 -0.581 3.606 0.993 1.00 0.00 S ATOM 0 H CYS A 34 -3.541 3.597 0.994 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.174 1.157 1.279 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.031 3.679 2.919 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.903 2.341 3.021 1.00 0.00 H new ATOM 470 N SER A 35 -4.585 1.683 3.335 1.00 0.00 N ATOM 471 CA SER A 35 -5.363 1.130 4.431 1.00 0.00 C ATOM 472 C SER A 35 -6.181 -0.066 3.941 1.00 0.00 C ATOM 473 O SER A 35 -6.921 -0.674 4.712 1.00 0.00 O ATOM 474 CB SER A 35 -6.284 2.189 5.041 1.00 0.00 C ATOM 475 OG SER A 35 -7.360 1.605 5.769 1.00 0.00 O ATOM 0 H SER A 35 -5.052 2.423 2.811 1.00 0.00 H new ATOM 0 HA SER A 35 -4.673 0.797 5.206 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.706 2.834 5.703 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.684 2.822 4.249 1.00 0.00 H new ATOM 0 HG SER A 35 -7.203 0.643 5.869 1.00 0.00 H new ATOM 481 N SER A 36 -6.020 -0.368 2.661 1.00 0.00 N ATOM 482 CA SER A 36 -6.734 -1.481 2.059 1.00 0.00 C ATOM 483 C SER A 36 -5.849 -2.170 1.019 1.00 0.00 C ATOM 484 O SER A 36 -6.343 -2.911 0.170 1.00 0.00 O ATOM 485 CB SER A 36 -8.042 -1.013 1.416 1.00 0.00 C ATOM 486 OG SER A 36 -9.052 -0.755 2.388 1.00 0.00 O ATOM 0 H SER A 36 -5.405 0.139 2.024 1.00 0.00 H new ATOM 0 HA SER A 36 -6.981 -2.194 2.846 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.858 -0.109 0.836 1.00 0.00 H new ATOM 0 HB3 SER A 36 -8.395 -1.773 0.719 1.00 0.00 H new ATOM 0 HG SER A 36 -8.656 -0.774 3.284 1.00 0.00 H new ATOM 492 N CYS A 37 -4.555 -1.901 1.118 1.00 0.00 N ATOM 493 CA CYS A 37 -3.596 -2.486 0.197 1.00 0.00 C ATOM 494 C CYS A 37 -2.397 -2.986 1.005 1.00 0.00 C ATOM 495 O CYS A 37 -1.336 -3.258 0.445 1.00 0.00 O ATOM 496 CB CYS A 37 -3.178 -1.494 -0.890 1.00 0.00 C ATOM 497 SG CYS A 37 -3.674 -1.962 -2.588 1.00 0.00 S ATOM 0 H CYS A 37 -4.149 -1.285 1.822 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.055 -3.325 -0.326 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.607 -0.519 -0.657 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.094 -1.381 -0.861 1.00 0.00 H new ATOM 502 N PHE A 38 -2.606 -3.093 2.309 1.00 0.00 N ATOM 503 CA PHE A 38 -1.555 -3.556 3.199 1.00 0.00 C ATOM 504 C PHE A 38 -2.144 -4.143 4.484 1.00 0.00 C ATOM 505 O PHE A 38 -3.356 -4.103 4.690 1.00 0.00 O ATOM 506 CB PHE A 38 -0.701 -2.337 3.555 1.00 0.00 C ATOM 507 CG PHE A 38 0.040 -1.728 2.363 1.00 0.00 C ATOM 508 CD1 PHE A 38 1.024 -2.432 1.742 1.00 0.00 C ATOM 509 CD2 PHE A 38 -0.285 -0.482 1.925 1.00 0.00 C ATOM 510 CE1 PHE A 38 1.712 -1.866 0.636 1.00 0.00 C ATOM 511 CE2 PHE A 38 0.402 0.084 0.819 1.00 0.00 C ATOM 512 CZ PHE A 38 1.386 -0.620 0.198 1.00 0.00 C ATOM 0 H PHE A 38 -3.487 -2.867 2.770 1.00 0.00 H new ATOM 0 HA PHE A 38 -0.970 -4.335 2.710 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -1.341 -1.575 4.000 1.00 0.00 H new ATOM 0 HB3 PHE A 38 0.027 -2.625 4.314 1.00 0.00 H new ATOM 0 HD1 PHE A 38 1.282 -3.421 2.090 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -1.066 0.077 2.419 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.494 -2.425 0.143 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.143 1.073 0.471 1.00 0.00 H new ATOM 0 HZ PHE A 38 1.909 -0.190 -0.643 1.00 0.00 H new ATOM 522 N ASP A 39 -1.259 -4.676 5.313 1.00 0.00 N ATOM 523 CA ASP A 39 -1.676 -5.271 6.571 1.00 0.00 C ATOM 524 C ASP A 39 -1.377 -4.299 7.714 1.00 0.00 C ATOM 525 O ASP A 39 -2.246 -3.530 8.123 1.00 0.00 O ATOM 526 CB ASP A 39 -0.915 -6.570 6.845 1.00 0.00 C ATOM 527 CG ASP A 39 -0.949 -7.045 8.299 1.00 0.00 C ATOM 528 OD1 ASP A 39 -2.068 -7.340 8.774 1.00 0.00 O ATOM 529 OD2 ASP A 39 0.144 -7.103 8.903 1.00 0.00 O ATOM 0 H ASP A 39 -0.255 -4.708 5.138 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.743 -5.484 6.505 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.328 -7.356 6.212 1.00 0.00 H new ATOM 0 HB3 ASP A 39 0.125 -6.434 6.547 1.00 0.00 H new ATOM 534 N VAL A 40 -0.145 -4.364 8.197 1.00 0.00 N ATOM 535 CA VAL A 40 0.279 -3.499 9.285 1.00 0.00 C ATOM 536 C VAL A 40 1.604 -2.831 8.913 1.00 0.00 C ATOM 537 O VAL A 40 1.792 -1.639 9.150 1.00 0.00 O ATOM 538 CB VAL A 40 0.356 -4.296 10.588 1.00 0.00 C ATOM 539 CG1 VAL A 40 1.670 -5.076 10.676 1.00 0.00 C ATOM 540 CG2 VAL A 40 0.180 -3.381 11.802 1.00 0.00 C ATOM 0 H VAL A 40 0.573 -5.002 7.855 1.00 0.00 H new ATOM 0 HA VAL A 40 -0.450 -2.706 9.448 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.463 -5.016 10.589 1.00 0.00 H new ATOM 0 HG11 VAL A 40 1.700 -5.634 11.612 1.00 0.00 H new ATOM 0 HG12 VAL A 40 1.738 -5.769 9.838 1.00 0.00 H new ATOM 0 HG13 VAL A 40 2.509 -4.381 10.641 1.00 0.00 H new ATOM 0 HG21 VAL A 40 0.239 -3.973 12.715 1.00 0.00 H new ATOM 0 HG22 VAL A 40 0.967 -2.627 11.807 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -0.792 -2.890 11.750 1.00 0.00 H new ATOM 550 N VAL A 41 2.490 -3.629 8.335 1.00 0.00 N ATOM 551 CA VAL A 41 3.793 -3.131 7.928 1.00 0.00 C ATOM 552 C VAL A 41 3.634 -2.264 6.677 1.00 0.00 C ATOM 553 O VAL A 41 4.118 -1.134 6.635 1.00 0.00 O ATOM 554 CB VAL A 41 4.761 -4.299 7.727 1.00 0.00 C ATOM 555 CG1 VAL A 41 6.212 -3.814 7.728 1.00 0.00 C ATOM 556 CG2 VAL A 41 4.543 -5.380 8.787 1.00 0.00 C ATOM 0 H VAL A 41 2.331 -4.617 8.139 1.00 0.00 H new ATOM 0 HA VAL A 41 4.222 -2.502 8.708 1.00 0.00 H new ATOM 0 HB VAL A 41 4.556 -4.741 6.752 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.880 -4.663 7.583 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.357 -3.097 6.920 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.435 -3.335 8.682 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.243 -6.199 8.621 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.708 -4.956 9.778 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.522 -5.756 8.718 1.00 0.00 H new ATOM 566 N GLY A 42 2.955 -2.827 5.688 1.00 0.00 N ATOM 567 CA GLY A 42 2.727 -2.120 4.440 1.00 0.00 C ATOM 568 C GLY A 42 1.887 -0.861 4.668 1.00 0.00 C ATOM 569 O GLY A 42 2.105 0.161 4.019 1.00 0.00 O ATOM 0 H GLY A 42 2.556 -3.765 5.726 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.683 -1.848 3.992 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.220 -2.777 3.733 1.00 0.00 H new ATOM 573 N GLU A 43 0.945 -0.976 5.593 1.00 0.00 N ATOM 574 CA GLU A 43 0.072 0.140 5.915 1.00 0.00 C ATOM 575 C GLU A 43 0.836 1.197 6.716 1.00 0.00 C ATOM 576 O GLU A 43 0.734 2.389 6.431 1.00 0.00 O ATOM 577 CB GLU A 43 -1.167 -0.336 6.676 1.00 0.00 C ATOM 578 CG GLU A 43 -2.036 0.849 7.102 1.00 0.00 C ATOM 579 CD GLU A 43 -3.058 0.426 8.161 1.00 0.00 C ATOM 580 OE1 GLU A 43 -3.734 -0.597 7.920 1.00 0.00 O ATOM 581 OE2 GLU A 43 -3.139 1.136 9.186 1.00 0.00 O ATOM 0 H GLU A 43 0.767 -1.825 6.130 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.266 0.593 4.983 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -1.748 -1.010 6.047 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.863 -0.903 7.555 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.404 1.644 7.498 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -2.554 1.256 6.233 1.00 0.00 H new ATOM 588 N GLN A 44 1.582 0.721 7.702 1.00 0.00 N ATOM 589 CA GLN A 44 2.362 1.610 8.546 1.00 0.00 C ATOM 590 C GLN A 44 3.596 2.111 7.792 1.00 0.00 C ATOM 591 O GLN A 44 4.118 3.183 8.092 1.00 0.00 O ATOM 592 CB GLN A 44 2.760 0.918 9.851 1.00 0.00 C ATOM 593 CG GLN A 44 4.021 0.073 9.661 1.00 0.00 C ATOM 594 CD GLN A 44 5.263 0.825 10.147 1.00 0.00 C ATOM 595 OE1 GLN A 44 5.184 1.810 10.861 1.00 0.00 O ATOM 596 NE2 GLN A 44 6.410 0.305 9.720 1.00 0.00 N ATOM 0 H GLN A 44 1.663 -0.269 7.935 1.00 0.00 H new ATOM 0 HA GLN A 44 1.744 2.470 8.803 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.932 1.666 10.625 1.00 0.00 H new ATOM 0 HB3 GLN A 44 1.942 0.285 10.195 1.00 0.00 H new ATOM 0 HG2 GLN A 44 3.921 -0.864 10.209 1.00 0.00 H new ATOM 0 HG3 GLN A 44 4.136 -0.184 8.608 1.00 0.00 H new ATOM 0 HE21 GLN A 44 6.404 -0.522 9.124 1.00 0.00 H new ATOM 0 HE22 GLN A 44 7.296 0.734 9.989 1.00 0.00 H new ATOM 605 N ALA A 45 4.026 1.310 6.828 1.00 0.00 N ATOM 606 CA ALA A 45 5.189 1.658 6.030 1.00 0.00 C ATOM 607 C ALA A 45 4.764 2.599 4.901 1.00 0.00 C ATOM 608 O ALA A 45 5.498 3.519 4.544 1.00 0.00 O ATOM 609 CB ALA A 45 5.850 0.382 5.507 1.00 0.00 C ATOM 0 H ALA A 45 3.590 0.421 6.582 1.00 0.00 H new ATOM 0 HA ALA A 45 5.927 2.182 6.636 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.723 0.643 4.908 1.00 0.00 H new ATOM 0 HB2 ALA A 45 6.160 -0.238 6.348 1.00 0.00 H new ATOM 0 HB3 ALA A 45 5.140 -0.170 4.891 1.00 0.00 H new ATOM 615 N CYS A 46 3.579 2.336 4.369 1.00 0.00 N ATOM 616 CA CYS A 46 3.047 3.148 3.288 1.00 0.00 C ATOM 617 C CYS A 46 2.592 4.487 3.871 1.00 0.00 C ATOM 618 O CYS A 46 2.596 5.503 3.179 1.00 0.00 O ATOM 619 CB CYS A 46 1.914 2.433 2.549 1.00 0.00 C ATOM 620 SG CYS A 46 1.291 3.309 1.068 1.00 0.00 S ATOM 0 H CYS A 46 2.972 1.572 4.667 1.00 0.00 H new ATOM 0 HA CYS A 46 3.825 3.323 2.545 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.262 1.444 2.250 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.085 2.284 3.241 1.00 0.00 H new ATOM 625 N GLN A 47 2.211 4.445 5.140 1.00 0.00 N ATOM 626 CA GLN A 47 1.754 5.642 5.824 1.00 0.00 C ATOM 627 C GLN A 47 2.808 6.746 5.723 1.00 0.00 C ATOM 628 O GLN A 47 2.505 7.862 5.303 1.00 0.00 O ATOM 629 CB GLN A 47 1.413 5.342 7.285 1.00 0.00 C ATOM 630 CG GLN A 47 -0.071 5.004 7.444 1.00 0.00 C ATOM 631 CD GLN A 47 -0.363 4.460 8.844 1.00 0.00 C ATOM 632 OE1 GLN A 47 -0.757 3.320 9.025 1.00 0.00 O ATOM 633 NE2 GLN A 47 -0.148 5.337 9.821 1.00 0.00 N ATOM 0 H GLN A 47 2.210 3.600 5.712 1.00 0.00 H new ATOM 0 HA GLN A 47 0.843 5.990 5.337 1.00 0.00 H new ATOM 0 HB2 GLN A 47 2.019 4.509 7.640 1.00 0.00 H new ATOM 0 HB3 GLN A 47 1.662 6.204 7.904 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -0.672 5.895 7.264 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -0.362 4.267 6.696 1.00 0.00 H new ATOM 0 HE21 GLN A 47 0.182 6.276 9.600 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -0.313 5.070 10.791 1.00 0.00 H new ATOM 642 N MET A 48 4.025 6.397 6.114 1.00 0.00 N ATOM 643 CA MET A 48 5.125 7.344 6.072 1.00 0.00 C ATOM 644 C MET A 48 5.478 7.711 4.629 1.00 0.00 C ATOM 645 O MET A 48 5.949 8.817 4.364 1.00 0.00 O ATOM 646 CB MET A 48 6.350 6.735 6.758 1.00 0.00 C ATOM 647 CG MET A 48 6.155 6.673 8.274 1.00 0.00 C ATOM 648 SD MET A 48 7.405 7.651 9.091 1.00 0.00 S ATOM 649 CE MET A 48 8.769 6.500 9.058 1.00 0.00 C ATOM 0 H MET A 48 4.273 5.471 6.462 1.00 0.00 H new ATOM 0 HA MET A 48 4.819 8.251 6.593 1.00 0.00 H new ATOM 0 HB2 MET A 48 6.528 5.732 6.369 1.00 0.00 H new ATOM 0 HB3 MET A 48 7.234 7.329 6.525 1.00 0.00 H new ATOM 0 HG2 MET A 48 5.164 7.042 8.537 1.00 0.00 H new ATOM 0 HG3 MET A 48 6.211 5.639 8.614 1.00 0.00 H new ATOM 0 HE1 MET A 48 9.639 6.954 9.532 1.00 0.00 H new ATOM 0 HE2 MET A 48 8.493 5.594 9.597 1.00 0.00 H new ATOM 0 HE3 MET A 48 9.008 6.249 8.025 1.00 0.00 H new ATOM 659 N SER A 49 5.238 6.764 3.735 1.00 0.00 N ATOM 660 CA SER A 49 5.524 6.974 2.326 1.00 0.00 C ATOM 661 C SER A 49 4.456 7.874 1.704 1.00 0.00 C ATOM 662 O SER A 49 4.758 8.696 0.840 1.00 0.00 O ATOM 663 CB SER A 49 5.600 5.643 1.575 1.00 0.00 C ATOM 664 OG SER A 49 6.796 5.530 0.808 1.00 0.00 O ATOM 0 H SER A 49 4.848 5.848 3.959 1.00 0.00 H new ATOM 0 HA SER A 49 6.495 7.463 2.243 1.00 0.00 H new ATOM 0 HB2 SER A 49 5.548 4.821 2.289 1.00 0.00 H new ATOM 0 HB3 SER A 49 4.737 5.549 0.916 1.00 0.00 H new ATOM 0 HG SER A 49 6.568 5.416 -0.138 1.00 0.00 H new ATOM 670 N ALA A 50 3.228 7.689 2.167 1.00 0.00 N ATOM 671 CA ALA A 50 2.113 8.475 1.666 1.00 0.00 C ATOM 672 C ALA A 50 2.523 9.947 1.596 1.00 0.00 C ATOM 673 O ALA A 50 2.680 10.601 2.625 1.00 0.00 O ATOM 674 CB ALA A 50 0.890 8.252 2.558 1.00 0.00 C ATOM 0 H ALA A 50 2.981 7.006 2.884 1.00 0.00 H new ATOM 0 HA ALA A 50 1.843 8.160 0.658 1.00 0.00 H new ATOM 0 HB1 ALA A 50 0.053 8.841 2.183 1.00 0.00 H new ATOM 0 HB2 ALA A 50 0.622 7.196 2.550 1.00 0.00 H new ATOM 0 HB3 ALA A 50 1.122 8.560 3.577 1.00 0.00 H new ATOM 680 N GLN A 51 2.685 10.425 0.371 1.00 0.00 N ATOM 681 CA GLN A 51 3.074 11.808 0.153 1.00 0.00 C ATOM 682 C GLN A 51 2.003 12.539 -0.661 1.00 0.00 C ATOM 683 O GLN A 51 2.305 13.143 -1.689 1.00 0.00 O ATOM 684 CB GLN A 51 4.438 11.893 -0.535 1.00 0.00 C ATOM 685 CG GLN A 51 5.428 12.699 0.308 1.00 0.00 C ATOM 686 CD GLN A 51 5.557 14.130 -0.218 1.00 0.00 C ATOM 687 OE1 GLN A 51 4.584 14.784 -0.557 1.00 0.00 O ATOM 688 NE2 GLN A 51 6.808 14.578 -0.266 1.00 0.00 N ATOM 0 H GLN A 51 2.554 9.879 -0.481 1.00 0.00 H new ATOM 0 HA GLN A 51 3.162 12.297 1.123 1.00 0.00 H new ATOM 0 HB2 GLN A 51 4.829 10.889 -0.701 1.00 0.00 H new ATOM 0 HB3 GLN A 51 4.327 12.357 -1.515 1.00 0.00 H new ATOM 0 HG2 GLN A 51 5.096 12.718 1.346 1.00 0.00 H new ATOM 0 HG3 GLN A 51 6.404 12.213 0.294 1.00 0.00 H new ATOM 0 HE21 GLN A 51 7.576 13.978 0.033 1.00 0.00 H new ATOM 0 HE22 GLN A 51 6.999 15.522 -0.602 1.00 0.00 H new ATOM 697 N CYS A 52 0.775 12.459 -0.170 1.00 0.00 N ATOM 698 CA CYS A 52 -0.341 13.105 -0.839 1.00 0.00 C ATOM 699 C CYS A 52 -1.187 13.817 0.218 1.00 0.00 C ATOM 700 O CYS A 52 -2.126 13.238 0.761 1.00 0.00 O ATOM 701 CB CYS A 52 -1.167 12.107 -1.653 1.00 0.00 C ATOM 702 SG CYS A 52 -0.184 10.862 -2.567 1.00 0.00 S ATOM 0 H CYS A 52 0.529 11.957 0.683 1.00 0.00 H new ATOM 0 HA CYS A 52 0.035 13.835 -1.556 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -1.850 11.588 -0.980 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -1.780 12.660 -2.365 1.00 0.00 H new