USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 320 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 1 MET CE :methyl -172:sc= 0 (180deg=-0.113) USER MOD Single : A 1 MET N :NH3+ -118:sc= 0.142 (180deg=-0.11) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.12 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0517 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 91:sc= 2.08 USER MOD Single : A 25 THR OG1 : rot 158:sc= 1.31 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 109:sc= 0.846 USER MOD Single : A 36 SER OG : rot 180:sc= 0.0496 USER MOD Single : A 39 GLN : amide:sc= 0.0844 X(o=0.084,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -10.468 -0.502 13.537 1.00 0.00 N ATOM 2 CA MET A 1 -11.051 0.683 12.861 1.00 0.00 C ATOM 3 C MET A 1 -12.038 0.231 11.801 1.00 0.00 C ATOM 4 O MET A 1 -12.080 -0.950 11.463 1.00 0.00 O ATOM 5 CB MET A 1 -9.948 1.532 12.216 1.00 0.00 C ATOM 6 CG MET A 1 -9.281 0.863 11.021 1.00 0.00 C ATOM 7 SD MET A 1 -7.809 1.740 10.460 1.00 0.00 S ATOM 8 CE MET A 1 -8.526 3.265 9.849 1.00 0.00 C ATOM 0 H1 MET A 1 -10.716 -0.483 14.547 1.00 0.00 H new ATOM 0 H2 MET A 1 -10.846 -1.369 13.104 1.00 0.00 H new ATOM 0 H3 MET A 1 -9.433 -0.486 13.434 1.00 0.00 H new ATOM 0 HA MET A 1 -11.568 1.291 13.604 1.00 0.00 H new ATOM 0 HB2 MET A 1 -10.373 2.484 11.898 1.00 0.00 H new ATOM 0 HB3 MET A 1 -9.189 1.757 12.966 1.00 0.00 H new ATOM 0 HG2 MET A 1 -9.010 -0.159 11.287 1.00 0.00 H new ATOM 0 HG3 MET A 1 -9.996 0.800 10.200 1.00 0.00 H new ATOM 0 HE1 MET A 1 -7.759 3.850 9.341 1.00 0.00 H new ATOM 0 HE2 MET A 1 -9.330 3.035 9.149 1.00 0.00 H new ATOM 0 HE3 MET A 1 -8.926 3.839 10.685 1.00 0.00 H new ATOM 20 N THR A 2 -12.832 1.162 11.298 1.00 0.00 N ATOM 21 CA THR A 2 -13.807 0.859 10.266 1.00 0.00 C ATOM 22 C THR A 2 -13.105 0.554 8.945 1.00 0.00 C ATOM 23 O THR A 2 -12.236 1.312 8.509 1.00 0.00 O ATOM 24 CB THR A 2 -14.771 2.041 10.081 1.00 0.00 C ATOM 25 OG1 THR A 2 -14.667 2.919 11.215 1.00 0.00 O ATOM 26 CG2 THR A 2 -16.207 1.557 9.935 1.00 0.00 C ATOM 0 H THR A 2 -12.819 2.139 11.590 1.00 0.00 H new ATOM 0 HA THR A 2 -14.375 -0.018 10.576 1.00 0.00 H new ATOM 0 HB THR A 2 -14.498 2.575 9.171 1.00 0.00 H new ATOM 0 HG1 THR A 2 -15.279 3.676 11.100 1.00 0.00 H new ATOM 0 HG21 THR A 2 -16.868 2.414 9.805 1.00 0.00 H new ATOM 0 HG22 THR A 2 -16.284 0.904 9.066 1.00 0.00 H new ATOM 0 HG23 THR A 2 -16.498 1.006 10.829 1.00 0.00 H new ATOM 34 N PRO A 3 -13.449 -0.577 8.314 1.00 0.00 N ATOM 35 CA PRO A 3 -12.861 -0.990 7.039 1.00 0.00 C ATOM 36 C PRO A 3 -13.378 -0.136 5.888 1.00 0.00 C ATOM 37 O PRO A 3 -14.347 -0.496 5.223 1.00 0.00 O ATOM 38 CB PRO A 3 -13.326 -2.448 6.874 1.00 0.00 C ATOM 39 CG PRO A 3 -13.928 -2.829 8.187 1.00 0.00 C ATOM 40 CD PRO A 3 -14.434 -1.552 8.787 1.00 0.00 C ATOM 0 HA PRO A 3 -11.776 -0.881 7.030 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -14.054 -2.538 6.068 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -12.490 -3.100 6.622 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -14.738 -3.546 8.053 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -13.189 -3.300 8.835 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -15.441 -1.312 8.445 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -14.470 -1.600 9.875 1.00 0.00 H new ATOM 48 N PHE A 4 -12.738 1.000 5.665 1.00 0.00 N ATOM 49 CA PHE A 4 -13.152 1.904 4.603 1.00 0.00 C ATOM 50 C PHE A 4 -12.688 1.401 3.238 1.00 0.00 C ATOM 51 O PHE A 4 -13.484 1.295 2.301 1.00 0.00 O ATOM 52 CB PHE A 4 -12.615 3.314 4.863 1.00 0.00 C ATOM 53 CG PHE A 4 -13.026 4.315 3.821 1.00 0.00 C ATOM 54 CD1 PHE A 4 -14.336 4.761 3.748 1.00 0.00 C ATOM 55 CD2 PHE A 4 -12.104 4.807 2.914 1.00 0.00 C ATOM 56 CE1 PHE A 4 -14.718 5.680 2.789 1.00 0.00 C ATOM 57 CE2 PHE A 4 -12.479 5.723 1.952 1.00 0.00 C ATOM 58 CZ PHE A 4 -13.789 6.161 1.890 1.00 0.00 C ATOM 0 H PHE A 4 -11.932 1.318 6.203 1.00 0.00 H new ATOM 0 HA PHE A 4 -14.241 1.939 4.596 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -12.964 3.653 5.838 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -11.527 3.277 4.910 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -15.067 4.386 4.449 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -11.079 4.470 2.959 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -15.742 6.021 2.744 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -11.750 6.097 1.248 1.00 0.00 H new ATOM 0 HZ PHE A 4 -14.084 6.879 1.139 1.00 0.00 H new ATOM 68 N TRP A 5 -11.407 1.072 3.138 1.00 0.00 N ATOM 69 CA TRP A 5 -10.836 0.596 1.885 1.00 0.00 C ATOM 70 C TRP A 5 -11.155 -0.877 1.680 1.00 0.00 C ATOM 71 O TRP A 5 -10.784 -1.722 2.494 1.00 0.00 O ATOM 72 CB TRP A 5 -9.321 0.820 1.871 1.00 0.00 C ATOM 73 CG TRP A 5 -8.918 2.148 2.434 1.00 0.00 C ATOM 74 CD1 TRP A 5 -8.806 3.324 1.752 1.00 0.00 C ATOM 75 CD2 TRP A 5 -8.578 2.434 3.795 1.00 0.00 C ATOM 76 NE1 TRP A 5 -8.414 4.324 2.607 1.00 0.00 N ATOM 77 CE2 TRP A 5 -8.269 3.804 3.865 1.00 0.00 C ATOM 78 CE3 TRP A 5 -8.507 1.665 4.959 1.00 0.00 C ATOM 79 CZ2 TRP A 5 -7.891 4.420 5.052 1.00 0.00 C ATOM 80 CZ3 TRP A 5 -8.134 2.279 6.140 1.00 0.00 C ATOM 81 CH2 TRP A 5 -7.831 3.645 6.178 1.00 0.00 C ATOM 0 H TRP A 5 -10.743 1.126 3.910 1.00 0.00 H new ATOM 0 HA TRP A 5 -11.279 1.163 1.066 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -8.837 0.028 2.443 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -8.958 0.741 0.846 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -8.997 3.450 0.697 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -8.256 5.298 2.347 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -8.739 0.610 4.937 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -7.653 5.473 5.085 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -8.075 1.696 7.047 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -7.544 4.097 7.116 1.00 0.00 H new ATOM 92 N ARG A 6 -11.853 -1.173 0.597 1.00 0.00 N ATOM 93 CA ARG A 6 -12.243 -2.538 0.283 1.00 0.00 C ATOM 94 C ARG A 6 -12.102 -2.804 -1.210 1.00 0.00 C ATOM 95 O ARG A 6 -11.631 -1.946 -1.956 1.00 0.00 O ATOM 96 CB ARG A 6 -13.685 -2.781 0.725 1.00 0.00 C ATOM 97 CG ARG A 6 -13.844 -2.899 2.231 1.00 0.00 C ATOM 98 CD ARG A 6 -15.205 -2.399 2.680 1.00 0.00 C ATOM 99 NE ARG A 6 -15.355 -0.957 2.475 1.00 0.00 N ATOM 100 CZ ARG A 6 -16.512 -0.306 2.571 1.00 0.00 C ATOM 101 NH1 ARG A 6 -17.632 -0.966 2.854 1.00 0.00 N ATOM 102 NH2 ARG A 6 -16.544 1.008 2.383 1.00 0.00 N ATOM 0 H ARG A 6 -12.164 -0.481 -0.085 1.00 0.00 H new ATOM 0 HA ARG A 6 -11.585 -3.221 0.819 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -14.310 -1.964 0.364 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -14.052 -3.694 0.256 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -13.718 -3.939 2.532 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -13.061 -2.326 2.728 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -15.984 -2.926 2.130 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -15.347 -2.632 3.735 1.00 0.00 H new ATOM 0 HE ARG A 6 -14.521 -0.418 2.244 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -17.606 -1.975 2.998 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -18.516 -0.463 2.927 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -15.685 1.513 2.166 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -17.428 1.512 2.455 1.00 0.00 H new ATOM 116 N GLY A 7 -12.515 -3.988 -1.635 1.00 0.00 N ATOM 117 CA GLY A 7 -12.428 -4.349 -3.036 1.00 0.00 C ATOM 118 C GLY A 7 -12.186 -5.832 -3.217 1.00 0.00 C ATOM 119 O GLY A 7 -12.850 -6.488 -4.016 1.00 0.00 O ATOM 0 H GLY A 7 -12.911 -4.709 -1.032 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -13.351 -4.066 -3.543 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.621 -3.788 -3.507 1.00 0.00 H new ATOM 123 N VAL A 8 -11.240 -6.358 -2.456 1.00 0.00 N ATOM 124 CA VAL A 8 -10.893 -7.769 -2.515 1.00 0.00 C ATOM 125 C VAL A 8 -10.412 -8.234 -1.140 1.00 0.00 C ATOM 126 O VAL A 8 -9.976 -7.419 -0.327 1.00 0.00 O ATOM 127 CB VAL A 8 -9.818 -8.033 -3.605 1.00 0.00 C ATOM 128 CG1 VAL A 8 -8.675 -7.037 -3.495 1.00 0.00 C ATOM 129 CG2 VAL A 8 -9.291 -9.463 -3.548 1.00 0.00 C ATOM 0 H VAL A 8 -10.693 -5.822 -1.783 1.00 0.00 H new ATOM 0 HA VAL A 8 -11.779 -8.341 -2.790 1.00 0.00 H new ATOM 0 HB VAL A 8 -10.302 -7.899 -4.573 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -7.936 -7.244 -4.269 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -9.060 -6.025 -3.622 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -8.208 -7.126 -2.514 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -8.542 -9.606 -4.327 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -8.840 -9.646 -2.573 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -10.114 -10.161 -3.704 1.00 0.00 H new ATOM 139 N SER A 9 -10.535 -9.526 -0.875 1.00 0.00 N ATOM 140 CA SER A 9 -10.129 -10.103 0.397 1.00 0.00 C ATOM 141 C SER A 9 -8.611 -10.118 0.570 1.00 0.00 C ATOM 142 O SER A 9 -7.922 -11.014 0.080 1.00 0.00 O ATOM 143 CB SER A 9 -10.671 -11.517 0.502 1.00 0.00 C ATOM 144 OG SER A 9 -11.890 -11.640 -0.214 1.00 0.00 O ATOM 0 H SER A 9 -10.919 -10.203 -1.535 1.00 0.00 H new ATOM 0 HA SER A 9 -10.539 -9.478 1.191 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.939 -12.223 0.109 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.831 -11.774 1.549 1.00 0.00 H new ATOM 0 HG SER A 9 -12.224 -12.558 -0.137 1.00 0.00 H new ATOM 150 N LEU A 10 -8.119 -9.116 1.279 1.00 0.00 N ATOM 151 CA LEU A 10 -6.707 -8.948 1.574 1.00 0.00 C ATOM 152 C LEU A 10 -6.561 -7.754 2.510 1.00 0.00 C ATOM 153 O LEU A 10 -7.513 -7.391 3.202 1.00 0.00 O ATOM 154 CB LEU A 10 -5.871 -8.780 0.286 1.00 0.00 C ATOM 155 CG LEU A 10 -6.515 -7.984 -0.852 1.00 0.00 C ATOM 156 CD1 LEU A 10 -6.855 -6.573 -0.409 1.00 0.00 C ATOM 157 CD2 LEU A 10 -5.584 -7.955 -2.055 1.00 0.00 C ATOM 0 H LEU A 10 -8.704 -8.380 1.674 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.320 -9.843 2.061 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.931 -8.295 0.551 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.623 -9.772 -0.091 1.00 0.00 H new ATOM 0 HG LEU A 10 -7.445 -8.477 -1.133 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.311 -6.031 -1.238 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -7.554 -6.612 0.427 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.945 -6.060 -0.097 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.049 -7.387 -2.861 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.642 -7.483 -1.775 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.393 -8.974 -2.392 1.00 0.00 H new ATOM 169 N ARG A 11 -5.397 -7.145 2.532 1.00 0.00 N ATOM 170 CA ARG A 11 -5.158 -6.000 3.397 1.00 0.00 C ATOM 171 C ARG A 11 -5.502 -4.689 2.686 1.00 0.00 C ATOM 172 O ARG A 11 -5.079 -4.462 1.548 1.00 0.00 O ATOM 173 CB ARG A 11 -3.708 -5.992 3.862 1.00 0.00 C ATOM 174 CG ARG A 11 -3.524 -5.458 5.272 1.00 0.00 C ATOM 175 CD ARG A 11 -2.202 -5.907 5.864 1.00 0.00 C ATOM 176 NE ARG A 11 -1.116 -5.732 4.910 1.00 0.00 N ATOM 177 CZ ARG A 11 -0.179 -6.638 4.673 1.00 0.00 C ATOM 178 NH1 ARG A 11 -0.099 -7.732 5.424 1.00 0.00 N ATOM 179 NH2 ARG A 11 0.696 -6.441 3.699 1.00 0.00 N ATOM 0 H ARG A 11 -4.597 -7.420 1.962 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.808 -6.086 4.267 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.314 -7.007 3.813 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.118 -5.387 3.174 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.568 -4.369 5.259 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.343 -5.802 5.903 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.992 -5.336 6.768 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.268 -6.955 6.157 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.074 -4.855 4.391 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.761 -7.877 6.187 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.624 -8.427 5.238 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.647 -5.593 3.134 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.419 -7.137 3.514 1.00 0.00 H new ATOM 193 N PRO A 12 -6.272 -3.811 3.358 1.00 0.00 N ATOM 194 CA PRO A 12 -6.698 -2.517 2.804 1.00 0.00 C ATOM 195 C PRO A 12 -5.543 -1.531 2.613 1.00 0.00 C ATOM 196 O PRO A 12 -4.419 -1.780 3.046 1.00 0.00 O ATOM 197 CB PRO A 12 -7.682 -1.972 3.850 1.00 0.00 C ATOM 198 CG PRO A 12 -8.009 -3.129 4.731 1.00 0.00 C ATOM 199 CD PRO A 12 -6.797 -4.007 4.717 1.00 0.00 C ATOM 0 HA PRO A 12 -7.128 -2.644 1.810 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.236 -1.158 4.421 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.579 -1.575 3.375 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.240 -2.797 5.743 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.884 -3.665 4.364 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.074 -3.711 5.477 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.050 -5.050 4.907 1.00 0.00 H new ATOM 207 N ILE A 13 -5.850 -0.400 1.986 1.00 0.00 N ATOM 208 CA ILE A 13 -4.866 0.645 1.701 1.00 0.00 C ATOM 209 C ILE A 13 -4.209 1.200 2.960 1.00 0.00 C ATOM 210 O ILE A 13 -2.992 1.130 3.123 1.00 0.00 O ATOM 211 CB ILE A 13 -5.526 1.826 0.960 1.00 0.00 C ATOM 212 CG1 ILE A 13 -6.396 1.340 -0.205 1.00 0.00 C ATOM 213 CG2 ILE A 13 -4.473 2.806 0.474 1.00 0.00 C ATOM 214 CD1 ILE A 13 -5.637 1.065 -1.488 1.00 0.00 C ATOM 0 H ILE A 13 -6.791 -0.179 1.659 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.102 0.171 1.085 1.00 0.00 H new ATOM 0 HB ILE A 13 -6.178 2.341 1.666 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.911 0.429 0.099 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -7.163 2.088 -0.405 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.957 3.632 -0.046 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.914 3.192 1.326 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.791 2.298 -0.208 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -6.332 0.726 -2.256 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.144 1.978 -1.822 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -4.889 0.293 -1.310 1.00 0.00 H new ATOM 226 N GLY A 14 -5.025 1.753 3.844 1.00 0.00 N ATOM 227 CA GLY A 14 -4.516 2.353 5.068 1.00 0.00 C ATOM 228 C GLY A 14 -4.042 1.353 6.111 1.00 0.00 C ATOM 229 O GLY A 14 -4.177 1.598 7.309 1.00 0.00 O ATOM 0 H GLY A 14 -6.038 1.799 3.738 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.688 3.016 4.816 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.298 2.973 5.506 1.00 0.00 H new ATOM 233 N ALA A 15 -3.460 0.244 5.676 1.00 0.00 N ATOM 234 CA ALA A 15 -2.980 -0.762 6.614 1.00 0.00 C ATOM 235 C ALA A 15 -1.469 -0.914 6.549 1.00 0.00 C ATOM 236 O ALA A 15 -0.806 -0.312 5.700 1.00 0.00 O ATOM 237 CB ALA A 15 -3.638 -2.103 6.346 1.00 0.00 C ATOM 0 H ALA A 15 -3.310 0.019 4.692 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.248 -0.422 7.615 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.265 -2.840 7.058 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.718 -2.007 6.456 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.404 -2.427 5.332 1.00 0.00 H new ATOM 243 N SER A 16 -0.935 -1.706 7.470 1.00 0.00 N ATOM 244 CA SER A 16 0.491 -1.981 7.520 1.00 0.00 C ATOM 245 C SER A 16 0.835 -3.012 6.453 1.00 0.00 C ATOM 246 O SER A 16 -0.035 -3.404 5.684 1.00 0.00 O ATOM 247 CB SER A 16 0.878 -2.496 8.907 1.00 0.00 C ATOM 248 OG SER A 16 0.268 -1.719 9.926 1.00 0.00 O ATOM 0 H SER A 16 -1.476 -2.172 8.198 1.00 0.00 H new ATOM 0 HA SER A 16 1.049 -1.065 7.329 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.576 -3.538 9.009 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.962 -2.466 9.021 1.00 0.00 H new ATOM 0 HG SER A 16 0.529 -2.068 10.804 1.00 0.00 H new ATOM 254 N CYS A 17 2.083 -3.448 6.381 1.00 0.00 N ATOM 255 CA CYS A 17 2.451 -4.430 5.373 1.00 0.00 C ATOM 256 C CYS A 17 3.729 -5.182 5.719 1.00 0.00 C ATOM 257 O CYS A 17 4.489 -4.798 6.609 1.00 0.00 O ATOM 258 CB CYS A 17 2.630 -3.719 4.034 1.00 0.00 C ATOM 259 SG CYS A 17 3.155 -4.771 2.656 1.00 0.00 S ATOM 0 H CYS A 17 2.842 -3.147 6.992 1.00 0.00 H new ATOM 0 HA CYS A 17 1.649 -5.167 5.324 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.687 -3.243 3.766 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.364 -2.923 4.160 1.00 0.00 H new ATOM 264 N ARG A 18 3.913 -6.283 5.011 1.00 0.00 N ATOM 265 CA ARG A 18 5.084 -7.136 5.120 1.00 0.00 C ATOM 266 C ARG A 18 5.577 -7.440 3.709 1.00 0.00 C ATOM 267 O ARG A 18 6.779 -7.460 3.446 1.00 0.00 O ATOM 268 CB ARG A 18 4.754 -8.434 5.862 1.00 0.00 C ATOM 269 CG ARG A 18 4.499 -8.236 7.345 1.00 0.00 C ATOM 270 CD ARG A 18 5.745 -7.744 8.063 1.00 0.00 C ATOM 271 NE ARG A 18 5.464 -7.372 9.448 1.00 0.00 N ATOM 272 CZ ARG A 18 6.171 -7.801 10.494 1.00 0.00 C ATOM 273 NH1 ARG A 18 7.225 -8.593 10.309 1.00 0.00 N ATOM 274 NH2 ARG A 18 5.828 -7.435 11.724 1.00 0.00 N ATOM 0 H ARG A 18 3.234 -6.617 4.327 1.00 0.00 H new ATOM 0 HA ARG A 18 5.859 -6.626 5.692 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.874 -8.889 5.408 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.578 -9.136 5.734 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.690 -7.518 7.484 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.170 -9.176 7.788 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.507 -8.523 8.044 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.155 -6.885 7.532 1.00 0.00 H new ATOM 0 HE ARG A 18 4.679 -6.746 9.625 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.493 -8.873 9.366 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.764 -8.920 11.111 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.023 -6.825 11.869 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.369 -7.764 12.524 1.00 0.00 H new ATOM 288 N ASP A 19 4.615 -7.624 2.809 1.00 0.00 N ATOM 289 CA ASP A 19 4.868 -7.913 1.402 1.00 0.00 C ATOM 290 C ASP A 19 3.759 -7.282 0.569 1.00 0.00 C ATOM 291 O ASP A 19 2.586 -7.291 0.968 1.00 0.00 O ATOM 292 CB ASP A 19 4.914 -9.423 1.148 1.00 0.00 C ATOM 293 CG ASP A 19 5.315 -9.759 -0.279 1.00 0.00 C ATOM 294 OD1 ASP A 19 4.451 -9.676 -1.180 1.00 0.00 O ATOM 295 OD2 ASP A 19 6.488 -10.105 -0.502 1.00 0.00 O ATOM 0 H ASP A 19 3.623 -7.576 3.041 1.00 0.00 H new ATOM 0 HA ASP A 19 5.836 -7.498 1.122 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.620 -9.883 1.839 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.935 -9.854 1.358 1.00 0.00 H new ATOM 300 N ASP A 20 4.131 -6.744 -0.584 1.00 0.00 N ATOM 301 CA ASP A 20 3.193 -6.069 -1.477 1.00 0.00 C ATOM 302 C ASP A 20 2.004 -6.954 -1.829 1.00 0.00 C ATOM 303 O ASP A 20 0.880 -6.475 -1.984 1.00 0.00 O ATOM 304 CB ASP A 20 3.883 -5.665 -2.779 1.00 0.00 C ATOM 305 CG ASP A 20 5.263 -5.072 -2.568 1.00 0.00 C ATOM 306 OD1 ASP A 20 6.173 -5.813 -2.145 1.00 0.00 O ATOM 307 OD2 ASP A 20 5.430 -3.858 -2.807 1.00 0.00 O ATOM 0 H ASP A 20 5.091 -6.762 -0.929 1.00 0.00 H new ATOM 0 HA ASP A 20 2.838 -5.187 -0.943 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.966 -6.539 -3.425 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.260 -4.940 -3.303 1.00 0.00 H new ATOM 312 N SER A 21 2.271 -8.247 -1.948 1.00 0.00 N ATOM 313 CA SER A 21 1.264 -9.236 -2.320 1.00 0.00 C ATOM 314 C SER A 21 0.083 -9.303 -1.350 1.00 0.00 C ATOM 315 O SER A 21 -1.003 -9.729 -1.738 1.00 0.00 O ATOM 316 CB SER A 21 1.919 -10.612 -2.437 1.00 0.00 C ATOM 317 OG SER A 21 3.116 -10.533 -3.196 1.00 0.00 O ATOM 0 H SER A 21 3.197 -8.644 -1.789 1.00 0.00 H new ATOM 0 HA SER A 21 0.855 -8.921 -3.280 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.137 -11.002 -1.443 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.228 -11.311 -2.909 1.00 0.00 H new ATOM 0 HG SER A 21 3.872 -10.362 -2.597 1.00 0.00 H new ATOM 323 N GLU A 22 0.274 -8.888 -0.103 1.00 0.00 N ATOM 324 CA GLU A 22 -0.822 -8.938 0.863 1.00 0.00 C ATOM 325 C GLU A 22 -1.660 -7.664 0.816 1.00 0.00 C ATOM 326 O GLU A 22 -2.752 -7.610 1.381 1.00 0.00 O ATOM 327 CB GLU A 22 -0.314 -9.123 2.291 1.00 0.00 C ATOM 328 CG GLU A 22 0.983 -9.897 2.429 1.00 0.00 C ATOM 329 CD GLU A 22 1.683 -9.545 3.725 1.00 0.00 C ATOM 330 OE1 GLU A 22 2.307 -8.462 3.789 1.00 0.00 O ATOM 331 OE2 GLU A 22 1.557 -10.302 4.703 1.00 0.00 O ATOM 0 H GLU A 22 1.154 -8.521 0.259 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.433 -9.796 0.584 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.179 -8.139 2.740 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.084 -9.634 2.869 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.778 -10.967 2.400 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.636 -9.674 1.585 1.00 0.00 H new ATOM 338 N CYS A 23 -1.157 -6.643 0.136 1.00 0.00 N ATOM 339 CA CYS A 23 -1.861 -5.373 0.063 1.00 0.00 C ATOM 340 C CYS A 23 -2.654 -5.252 -1.225 1.00 0.00 C ATOM 341 O CYS A 23 -2.180 -5.631 -2.296 1.00 0.00 O ATOM 342 CB CYS A 23 -0.877 -4.207 0.162 1.00 0.00 C ATOM 343 SG CYS A 23 -0.054 -4.064 1.780 1.00 0.00 S ATOM 0 H CYS A 23 -0.271 -6.669 -0.369 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.554 -5.337 0.903 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.117 -4.320 -0.611 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.408 -3.278 -0.047 1.00 0.00 H new ATOM 348 N ILE A 24 -3.864 -4.724 -1.100 1.00 0.00 N ATOM 349 CA ILE A 24 -4.757 -4.509 -2.239 1.00 0.00 C ATOM 350 C ILE A 24 -4.075 -3.708 -3.349 1.00 0.00 C ATOM 351 O ILE A 24 -4.269 -3.970 -4.534 1.00 0.00 O ATOM 352 CB ILE A 24 -6.036 -3.771 -1.782 1.00 0.00 C ATOM 353 CG1 ILE A 24 -6.944 -3.441 -2.970 1.00 0.00 C ATOM 354 CG2 ILE A 24 -5.690 -2.509 -1.003 1.00 0.00 C ATOM 355 CD1 ILE A 24 -8.219 -2.732 -2.572 1.00 0.00 C ATOM 0 H ILE A 24 -4.258 -4.431 -0.206 1.00 0.00 H new ATOM 0 HA ILE A 24 -5.019 -5.489 -2.638 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.582 -4.442 -1.119 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.395 -2.817 -3.675 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -7.198 -4.364 -3.491 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -6.608 -2.009 -0.694 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.106 -2.774 -0.121 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.108 -1.839 -1.636 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -8.815 -2.528 -3.462 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -8.789 -3.363 -1.890 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -7.974 -1.792 -2.077 1.00 0.00 H new ATOM 367 N THR A 25 -3.272 -2.741 -2.945 1.00 0.00 N ATOM 368 CA THR A 25 -2.558 -1.881 -3.876 1.00 0.00 C ATOM 369 C THR A 25 -1.346 -2.573 -4.503 1.00 0.00 C ATOM 370 O THR A 25 -0.799 -2.091 -5.495 1.00 0.00 O ATOM 371 CB THR A 25 -2.087 -0.613 -3.150 1.00 0.00 C ATOM 372 OG1 THR A 25 -2.420 -0.715 -1.754 1.00 0.00 O ATOM 373 CG2 THR A 25 -2.731 0.628 -3.749 1.00 0.00 C ATOM 0 H THR A 25 -3.095 -2.528 -1.963 1.00 0.00 H new ATOM 0 HA THR A 25 -3.252 -1.633 -4.679 1.00 0.00 H new ATOM 0 HB THR A 25 -1.007 -0.522 -3.266 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.840 -0.120 -1.235 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.381 1.513 -3.217 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.460 0.707 -4.802 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.815 0.555 -3.658 1.00 0.00 H new ATOM 381 N ARG A 26 -0.938 -3.702 -3.915 1.00 0.00 N ATOM 382 CA ARG A 26 0.223 -4.460 -4.391 1.00 0.00 C ATOM 383 C ARG A 26 1.486 -3.607 -4.301 1.00 0.00 C ATOM 384 O ARG A 26 2.430 -3.783 -5.067 1.00 0.00 O ATOM 385 CB ARG A 26 0.008 -4.957 -5.827 1.00 0.00 C ATOM 386 CG ARG A 26 0.857 -6.167 -6.180 1.00 0.00 C ATOM 387 CD ARG A 26 0.348 -7.414 -5.480 1.00 0.00 C ATOM 388 NE ARG A 26 1.390 -8.432 -5.323 1.00 0.00 N ATOM 389 CZ ARG A 26 1.530 -9.492 -6.119 1.00 0.00 C ATOM 390 NH1 ARG A 26 0.764 -9.625 -7.198 1.00 0.00 N ATOM 391 NH2 ARG A 26 2.439 -10.420 -5.832 1.00 0.00 N ATOM 0 H ARG A 26 -1.398 -4.113 -3.103 1.00 0.00 H new ATOM 0 HA ARG A 26 0.345 -5.333 -3.750 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.044 -5.208 -5.963 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.235 -4.148 -6.521 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.845 -6.321 -7.259 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.893 -5.984 -5.896 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -0.042 -7.143 -4.499 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -0.482 -7.833 -6.048 1.00 0.00 H new ATOM 0 HE ARG A 26 2.052 -8.322 -4.554 1.00 0.00 H new ATOM 0 HH11 ARG A 26 0.066 -8.914 -7.419 1.00 0.00 H new ATOM 0 HH12 ARG A 26 0.874 -10.438 -7.805 1.00 0.00 H new ATOM 0 HH21 ARG A 26 3.027 -10.319 -5.004 1.00 0.00 H new ATOM 0 HH22 ARG A 26 2.548 -11.232 -6.439 1.00 0.00 H new ATOM 405 N LEU A 27 1.483 -2.683 -3.354 1.00 0.00 N ATOM 406 CA LEU A 27 2.613 -1.801 -3.135 1.00 0.00 C ATOM 407 C LEU A 27 2.901 -1.713 -1.646 1.00 0.00 C ATOM 408 O LEU A 27 2.157 -1.082 -0.895 1.00 0.00 O ATOM 409 CB LEU A 27 2.324 -0.407 -3.697 1.00 0.00 C ATOM 410 CG LEU A 27 3.503 0.570 -3.663 1.00 0.00 C ATOM 411 CD1 LEU A 27 4.575 0.165 -4.665 1.00 0.00 C ATOM 412 CD2 LEU A 27 3.023 1.985 -3.940 1.00 0.00 C ATOM 0 H LEU A 27 0.700 -2.525 -2.719 1.00 0.00 H new ATOM 0 HA LEU A 27 3.484 -2.204 -3.652 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.990 -0.512 -4.729 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.497 0.028 -3.137 1.00 0.00 H new ATOM 0 HG LEU A 27 3.944 0.539 -2.667 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.401 0.875 -4.621 1.00 0.00 H new ATOM 0 HD12 LEU A 27 4.941 -0.833 -4.423 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.152 0.163 -5.670 1.00 0.00 H new ATOM 0 HD21 LEU A 27 3.871 2.669 -3.913 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.556 2.025 -4.924 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.297 2.278 -3.182 1.00 0.00 H new ATOM 424 N CYS A 28 3.962 -2.367 -1.220 1.00 0.00 N ATOM 425 CA CYS A 28 4.352 -2.369 0.174 1.00 0.00 C ATOM 426 C CYS A 28 5.306 -1.201 0.438 1.00 0.00 C ATOM 427 O CYS A 28 6.478 -1.384 0.779 1.00 0.00 O ATOM 428 CB CYS A 28 4.990 -3.718 0.516 1.00 0.00 C ATOM 429 SG CYS A 28 5.036 -4.106 2.290 1.00 0.00 S ATOM 0 H CYS A 28 4.576 -2.910 -1.828 1.00 0.00 H new ATOM 0 HA CYS A 28 3.481 -2.237 0.815 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.441 -4.506 -0.000 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.009 -3.732 0.128 1.00 0.00 H new ATOM 434 N ARG A 29 4.769 0.009 0.300 1.00 0.00 N ATOM 435 CA ARG A 29 5.546 1.232 0.472 1.00 0.00 C ATOM 436 C ARG A 29 5.647 1.605 1.939 1.00 0.00 C ATOM 437 O ARG A 29 4.632 1.691 2.632 1.00 0.00 O ATOM 438 CB ARG A 29 4.910 2.385 -0.310 1.00 0.00 C ATOM 439 CG ARG A 29 5.928 3.280 -0.998 1.00 0.00 C ATOM 440 CD ARG A 29 6.743 2.502 -2.021 1.00 0.00 C ATOM 441 NE ARG A 29 8.083 3.061 -2.192 1.00 0.00 N ATOM 442 CZ ARG A 29 8.715 3.149 -3.361 1.00 0.00 C ATOM 443 NH1 ARG A 29 8.127 2.739 -4.478 1.00 0.00 N ATOM 444 NH2 ARG A 29 9.933 3.662 -3.409 1.00 0.00 N ATOM 0 H ARG A 29 3.789 0.168 0.067 1.00 0.00 H new ATOM 0 HA ARG A 29 6.549 1.049 0.087 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.232 1.976 -1.059 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.308 2.988 0.370 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.415 4.107 -1.490 1.00 0.00 H new ATOM 0 HG3 ARG A 29 6.594 3.716 -0.254 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.822 1.461 -1.707 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.223 2.507 -2.979 1.00 0.00 H new ATOM 0 HE ARG A 29 8.565 3.406 -1.362 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.184 2.353 -4.446 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.619 2.810 -5.369 1.00 0.00 H new ATOM 0 HH21 ARG A 29 10.383 3.988 -2.554 1.00 0.00 H new ATOM 0 HH22 ARG A 29 10.422 3.732 -4.301 1.00 0.00 H new ATOM 458 N LYS A 30 6.879 1.822 2.402 1.00 0.00 N ATOM 459 CA LYS A 30 7.140 2.186 3.793 1.00 0.00 C ATOM 460 C LYS A 30 6.605 1.101 4.722 1.00 0.00 C ATOM 461 O LYS A 30 6.150 1.373 5.831 1.00 0.00 O ATOM 462 CB LYS A 30 6.551 3.577 4.113 1.00 0.00 C ATOM 463 CG LYS A 30 7.370 4.715 3.498 1.00 0.00 C ATOM 464 CD LYS A 30 6.647 6.062 3.518 1.00 0.00 C ATOM 465 CE LYS A 30 7.544 7.171 2.963 1.00 0.00 C ATOM 466 NZ LYS A 30 6.802 8.436 2.687 1.00 0.00 N ATOM 0 H LYS A 30 7.718 1.751 1.827 1.00 0.00 H new ATOM 0 HA LYS A 30 8.216 2.256 3.953 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.527 3.629 3.742 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.506 3.709 5.194 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.312 4.808 4.039 1.00 0.00 H new ATOM 0 HG3 LYS A 30 7.618 4.459 2.468 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.733 5.998 2.927 1.00 0.00 H new ATOM 0 HD3 LYS A 30 6.350 6.305 4.538 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.345 7.373 3.674 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.015 6.824 2.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 7.460 9.150 2.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 6.054 8.254 1.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.374 8.787 3.568 1.00 0.00 H new ATOM 480 N ARG A 31 6.675 -0.143 4.227 1.00 0.00 N ATOM 481 CA ARG A 31 6.217 -1.319 4.958 1.00 0.00 C ATOM 482 C ARG A 31 4.722 -1.214 5.268 1.00 0.00 C ATOM 483 O ARG A 31 4.232 -1.748 6.267 1.00 0.00 O ATOM 484 CB ARG A 31 7.053 -1.515 6.230 1.00 0.00 C ATOM 485 CG ARG A 31 7.158 -2.965 6.690 1.00 0.00 C ATOM 486 CD ARG A 31 7.393 -3.918 5.525 1.00 0.00 C ATOM 487 NE ARG A 31 8.673 -3.682 4.851 1.00 0.00 N ATOM 488 CZ ARG A 31 8.965 -4.141 3.629 1.00 0.00 C ATOM 489 NH1 ARG A 31 8.074 -4.860 2.954 1.00 0.00 N ATOM 490 NH2 ARG A 31 10.152 -3.888 3.086 1.00 0.00 N ATOM 0 H ARG A 31 7.053 -0.356 3.304 1.00 0.00 H new ATOM 0 HA ARG A 31 6.356 -2.201 4.332 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.057 -1.127 6.055 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.617 -0.921 7.033 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.974 -3.060 7.406 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.243 -3.247 7.210 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.363 -4.945 5.889 1.00 0.00 H new ATOM 0 HD3 ARG A 31 6.582 -3.811 4.804 1.00 0.00 H new ATOM 0 HE ARG A 31 9.382 -3.137 5.342 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.164 -5.063 3.368 1.00 0.00 H new ATOM 0 HH12 ARG A 31 8.300 -5.208 2.022 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.843 -3.343 3.601 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.372 -4.239 2.154 1.00 0.00 H new ATOM 504 N ARG A 32 4.006 -0.518 4.389 1.00 0.00 N ATOM 505 CA ARG A 32 2.570 -0.342 4.517 1.00 0.00 C ATOM 506 C ARG A 32 1.925 -0.552 3.157 1.00 0.00 C ATOM 507 O ARG A 32 2.621 -0.717 2.160 1.00 0.00 O ATOM 508 CB ARG A 32 2.224 1.046 5.060 1.00 0.00 C ATOM 509 CG ARG A 32 2.187 1.115 6.576 1.00 0.00 C ATOM 510 CD ARG A 32 1.335 2.277 7.054 1.00 0.00 C ATOM 511 NE ARG A 32 0.809 2.051 8.402 1.00 0.00 N ATOM 512 CZ ARG A 32 -0.492 2.027 8.700 1.00 0.00 C ATOM 513 NH1 ARG A 32 -1.400 2.232 7.753 1.00 0.00 N ATOM 514 NH2 ARG A 32 -0.885 1.797 9.948 1.00 0.00 N ATOM 0 H ARG A 32 4.408 -0.062 3.570 1.00 0.00 H new ATOM 0 HA ARG A 32 2.187 -1.075 5.228 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.956 1.764 4.690 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.253 1.349 4.667 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.790 0.182 6.975 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.201 1.221 6.962 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.929 3.191 7.045 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.507 2.429 6.362 1.00 0.00 H new ATOM 0 HE ARG A 32 1.477 1.903 9.159 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.105 2.409 6.793 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.393 2.213 7.986 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.192 1.639 10.680 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.879 1.779 10.174 1.00 0.00 H new ATOM 528 N CYS A 33 0.607 -0.542 3.114 1.00 0.00 N ATOM 529 CA CYS A 33 -0.118 -0.751 1.864 1.00 0.00 C ATOM 530 C CYS A 33 -0.329 0.556 1.114 1.00 0.00 C ATOM 531 O CYS A 33 -1.204 0.668 0.250 1.00 0.00 O ATOM 532 CB CYS A 33 -1.461 -1.379 2.153 1.00 0.00 C ATOM 533 SG CYS A 33 -1.391 -3.039 2.914 1.00 0.00 S ATOM 0 H CYS A 33 0.011 -0.392 3.928 1.00 0.00 H new ATOM 0 HA CYS A 33 0.481 -1.412 1.238 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.020 -0.716 2.814 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.022 -1.447 1.221 1.00 0.00 H new ATOM 538 N SER A 34 0.458 1.534 1.494 1.00 0.00 N ATOM 539 CA SER A 34 0.437 2.867 0.898 1.00 0.00 C ATOM 540 C SER A 34 0.451 2.805 -0.629 1.00 0.00 C ATOM 541 O SER A 34 1.180 2.013 -1.227 1.00 0.00 O ATOM 542 CB SER A 34 1.651 3.659 1.382 1.00 0.00 C ATOM 543 OG SER A 34 2.132 3.148 2.618 1.00 0.00 O ATOM 0 H SER A 34 1.147 1.433 2.239 1.00 0.00 H new ATOM 0 HA SER A 34 -0.486 3.358 1.207 1.00 0.00 H new ATOM 0 HB2 SER A 34 2.442 3.613 0.633 1.00 0.00 H new ATOM 0 HB3 SER A 34 1.382 4.709 1.498 1.00 0.00 H new ATOM 0 HG SER A 34 2.988 2.694 2.473 1.00 0.00 H new ATOM 549 N LEU A 35 -0.360 3.652 -1.250 1.00 0.00 N ATOM 550 CA LEU A 35 -0.446 3.712 -2.702 1.00 0.00 C ATOM 551 C LEU A 35 0.682 4.571 -3.264 1.00 0.00 C ATOM 552 O LEU A 35 1.648 4.879 -2.563 1.00 0.00 O ATOM 553 CB LEU A 35 -1.805 4.271 -3.140 1.00 0.00 C ATOM 554 CG LEU A 35 -2.123 5.688 -2.655 1.00 0.00 C ATOM 555 CD1 LEU A 35 -2.920 6.441 -3.707 1.00 0.00 C ATOM 556 CD2 LEU A 35 -2.889 5.651 -1.341 1.00 0.00 C ATOM 0 H LEU A 35 -0.971 4.310 -0.766 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.346 2.700 -3.094 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -1.849 4.260 -4.229 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -2.586 3.600 -2.783 1.00 0.00 H new ATOM 0 HG LEU A 35 -1.181 6.210 -2.488 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -3.138 7.447 -3.347 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -2.340 6.503 -4.628 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -3.854 5.914 -3.902 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -3.104 6.669 -1.016 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -3.825 5.110 -1.480 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -2.288 5.148 -0.584 1.00 0.00 H new ATOM 568 N SER A 36 0.553 4.960 -4.522 1.00 0.00 N ATOM 569 CA SER A 36 1.553 5.783 -5.188 1.00 0.00 C ATOM 570 C SER A 36 1.492 7.241 -4.718 1.00 0.00 C ATOM 571 O SER A 36 1.374 8.163 -5.522 1.00 0.00 O ATOM 572 CB SER A 36 1.342 5.700 -6.697 1.00 0.00 C ATOM 573 OG SER A 36 0.705 4.481 -7.047 1.00 0.00 O ATOM 0 H SER A 36 -0.244 4.716 -5.110 1.00 0.00 H new ATOM 0 HA SER A 36 2.542 5.404 -4.931 1.00 0.00 H new ATOM 0 HB2 SER A 36 0.736 6.542 -7.032 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.302 5.775 -7.208 1.00 0.00 H new ATOM 0 HG SER A 36 0.576 4.446 -8.018 1.00 0.00 H new ATOM 579 N VAL A 37 1.578 7.437 -3.409 1.00 0.00 N ATOM 580 CA VAL A 37 1.546 8.770 -2.818 1.00 0.00 C ATOM 581 C VAL A 37 2.963 9.299 -2.620 1.00 0.00 C ATOM 582 O VAL A 37 3.270 9.916 -1.599 1.00 0.00 O ATOM 583 CB VAL A 37 0.812 8.779 -1.457 1.00 0.00 C ATOM 584 CG1 VAL A 37 -0.694 8.833 -1.657 1.00 0.00 C ATOM 585 CG2 VAL A 37 1.199 7.563 -0.621 1.00 0.00 C ATOM 0 H VAL A 37 1.671 6.682 -2.730 1.00 0.00 H new ATOM 0 HA VAL A 37 1.001 9.412 -3.510 1.00 0.00 H new ATOM 0 HB VAL A 37 1.118 9.674 -0.916 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -1.190 8.838 -0.686 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -0.956 9.739 -2.204 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -1.017 7.960 -2.225 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.669 7.593 0.331 1.00 0.00 H new ATOM 0 HG22 VAL A 37 0.931 6.653 -1.157 1.00 0.00 H new ATOM 0 HG23 VAL A 37 2.274 7.574 -0.439 1.00 0.00 H new ATOM 595 N ALA A 38 3.822 9.048 -3.598 1.00 0.00 N ATOM 596 CA ALA A 38 5.206 9.486 -3.529 1.00 0.00 C ATOM 597 C ALA A 38 5.877 9.380 -4.891 1.00 0.00 C ATOM 598 O ALA A 38 5.299 8.845 -5.839 1.00 0.00 O ATOM 599 CB ALA A 38 5.966 8.658 -2.505 1.00 0.00 C ATOM 0 H ALA A 38 3.582 8.542 -4.450 1.00 0.00 H new ATOM 0 HA ALA A 38 5.219 10.532 -3.222 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.002 8.995 -2.461 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.504 8.778 -1.525 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.938 7.607 -2.793 1.00 0.00 H new ATOM 605 N GLN A 39 7.096 9.894 -4.978 1.00 0.00 N ATOM 606 CA GLN A 39 7.866 9.855 -6.213 1.00 0.00 C ATOM 607 C GLN A 39 9.140 9.043 -5.981 1.00 0.00 C ATOM 608 O GLN A 39 10.258 9.510 -6.228 1.00 0.00 O ATOM 609 CB GLN A 39 8.193 11.279 -6.690 1.00 0.00 C ATOM 610 CG GLN A 39 8.865 12.144 -5.635 1.00 0.00 C ATOM 611 CD GLN A 39 9.950 13.031 -6.213 1.00 0.00 C ATOM 612 OE1 GLN A 39 9.719 14.197 -6.525 1.00 0.00 O ATOM 613 NE2 GLN A 39 11.139 12.473 -6.383 1.00 0.00 N ATOM 0 H GLN A 39 7.576 10.347 -4.200 1.00 0.00 H new ATOM 0 HA GLN A 39 7.279 9.376 -6.996 1.00 0.00 H new ATOM 0 HB2 GLN A 39 8.842 11.219 -7.564 1.00 0.00 H new ATOM 0 HB3 GLN A 39 7.271 11.765 -7.011 1.00 0.00 H new ATOM 0 HG2 GLN A 39 8.114 12.766 -5.148 1.00 0.00 H new ATOM 0 HG3 GLN A 39 9.296 11.503 -4.866 1.00 0.00 H new ATOM 0 HE21 GLN A 39 11.290 11.502 -6.111 1.00 0.00 H new ATOM 0 HE22 GLN A 39 11.904 13.015 -6.786 1.00 0.00 H new ATOM 622 N GLU A 40 8.944 7.825 -5.504 1.00 0.00 N ATOM 623 CA GLU A 40 10.034 6.913 -5.194 1.00 0.00 C ATOM 624 C GLU A 40 9.692 5.518 -5.711 1.00 0.00 C ATOM 625 O GLU A 40 10.601 4.662 -5.796 1.00 0.00 O ATOM 626 CB GLU A 40 10.278 6.883 -3.669 1.00 0.00 C ATOM 627 CG GLU A 40 8.995 6.999 -2.842 1.00 0.00 C ATOM 628 CD GLU A 40 9.135 6.542 -1.392 1.00 0.00 C ATOM 629 OE1 GLU A 40 9.711 5.448 -1.155 1.00 0.00 O ATOM 630 OE2 GLU A 40 8.637 7.261 -0.485 1.00 0.00 O ATOM 631 OXT GLU A 40 8.500 5.280 -6.011 1.00 0.00 O ATOM 0 H GLU A 40 8.018 7.438 -5.320 1.00 0.00 H new ATOM 0 HA GLU A 40 10.947 7.256 -5.681 1.00 0.00 H new ATOM 0 HB2 GLU A 40 10.786 5.954 -3.409 1.00 0.00 H new ATOM 0 HB3 GLU A 40 10.949 7.699 -3.400 1.00 0.00 H new ATOM 0 HG2 GLU A 40 8.663 8.037 -2.852 1.00 0.00 H new ATOM 0 HG3 GLU A 40 8.214 6.410 -3.322 1.00 0.00 H new TER 638 GLU A 40