USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 484 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 19 TYR OH : rot -138:sc= 0.0308! USER MOD Set 1.2: A 23 GLN : amide:sc= -1.07! C(o=-1!,f=-6.9!) USER MOD Set 2.1: A 3 MET CE :methyl 173:sc= -0.896 (180deg=-1.05) USER MOD Set 2.2: A 6 SER OG : rot -144:sc= 1.06 USER MOD Single : A 1 MET CE :methyl -163:sc= -1.02 (180deg=-1.4) USER MOD Single : A 1 MET N :NH3+ -174:sc= 0.897 (180deg=0.81) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.479 USER MOD Single : A 9 ASN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 14 GLN :FLIP amide:sc= -0.559 F(o=-5.9!,f=-0.56) USER MOD Single : A 20 MET CE :methyl 158:sc= -13.5! (180deg=-16.3!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 22:sc= 0.559 USER MOD Single : A 30 GLN :FLIP amide:sc= -1.15 F(o=-2.3!,f=-1.2) USER MOD Single : A 31 GLN : amide:sc= -0.341 X(o=-0.34,f=-0.094) USER MOD Single : A 32 HIS : no HE2:sc= -0.981 K(o=-0.98,f=-7!) USER MOD Single : A 33 ASN : amide:sc= 0.891 K(o=0.89,f=-0.62) USER MOD Single : A 34 GLN : amide:sc= -0.333 X(o=-0.33,f=0) USER MOD Single : A 35 SER OG : rot 78:sc= 0.897 USER MOD Single : A 43 SER OG : rot 180:sc= 0.0227 USER MOD Single : A 44 GLN : amide:sc= -9.37! C(o=-9.4!,f=-9.6!) USER MOD Single : A 58 ASN : amide:sc= 0.159 K(o=0.16,f=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.317 1.778 -2.599 1.00 0.00 N ATOM 2 CA MET A 1 1.640 1.530 -3.226 1.00 0.00 C ATOM 3 C MET A 1 1.904 0.032 -3.221 1.00 0.00 C ATOM 4 O MET A 1 1.794 -0.623 -2.179 1.00 0.00 O ATOM 5 CB MET A 1 2.737 2.246 -2.431 1.00 0.00 C ATOM 6 CG MET A 1 2.751 3.735 -2.784 1.00 0.00 C ATOM 7 SD MET A 1 2.753 3.938 -4.585 1.00 0.00 S ATOM 8 CE MET A 1 4.314 3.089 -4.930 1.00 0.00 C ATOM 0 H1 MET A 1 0.075 2.786 -2.686 1.00 0.00 H new ATOM 0 H2 MET A 1 -0.407 1.206 -3.078 1.00 0.00 H new ATOM 0 H3 MET A 1 0.355 1.516 -1.593 1.00 0.00 H new ATOM 0 HA MET A 1 1.642 1.909 -4.248 1.00 0.00 H new ATOM 0 HB2 MET A 1 2.565 2.119 -1.362 1.00 0.00 H new ATOM 0 HB3 MET A 1 3.707 1.802 -2.653 1.00 0.00 H new ATOM 0 HG2 MET A 1 1.879 4.228 -2.354 1.00 0.00 H new ATOM 0 HG3 MET A 1 3.632 4.212 -2.354 1.00 0.00 H new ATOM 0 HE1 MET A 1 4.659 3.354 -5.930 1.00 0.00 H new ATOM 0 HE2 MET A 1 5.062 3.390 -4.197 1.00 0.00 H new ATOM 0 HE3 MET A 1 4.163 2.011 -4.872 1.00 0.00 H new ATOM 18 N LEU A 2 2.239 -0.510 -4.381 1.00 0.00 N ATOM 19 CA LEU A 2 2.502 -1.936 -4.508 1.00 0.00 C ATOM 20 C LEU A 2 3.889 -2.188 -5.063 1.00 0.00 C ATOM 21 O LEU A 2 4.405 -1.392 -5.845 1.00 0.00 O ATOM 22 CB LEU A 2 1.498 -2.540 -5.461 1.00 0.00 C ATOM 23 CG LEU A 2 1.288 -3.995 -5.109 1.00 0.00 C ATOM 24 CD1 LEU A 2 -0.038 -4.124 -4.373 1.00 0.00 C ATOM 25 CD2 LEU A 2 1.282 -4.799 -6.407 1.00 0.00 C ATOM 0 H LEU A 2 2.336 0.016 -5.250 1.00 0.00 H new ATOM 0 HA LEU A 2 2.426 -2.386 -3.518 1.00 0.00 H new ATOM 0 HB2 LEU A 2 0.553 -2.000 -5.402 1.00 0.00 H new ATOM 0 HB3 LEU A 2 1.854 -2.450 -6.487 1.00 0.00 H new ATOM 0 HG LEU A 2 2.081 -4.373 -4.464 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -0.208 -5.168 -4.110 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -0.011 -3.521 -3.465 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -0.846 -3.775 -5.016 1.00 0.00 H new ATOM 0 HD21 LEU A 2 1.132 -5.855 -6.180 1.00 0.00 H new ATOM 0 HD22 LEU A 2 0.475 -4.447 -7.049 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.235 -4.670 -6.919 1.00 0.00 H new ATOM 37 N MET A 3 4.473 -3.316 -4.687 1.00 0.00 N ATOM 38 CA MET A 3 5.787 -3.680 -5.185 1.00 0.00 C ATOM 39 C MET A 3 5.632 -4.517 -6.448 1.00 0.00 C ATOM 40 O MET A 3 4.880 -5.492 -6.461 1.00 0.00 O ATOM 41 CB MET A 3 6.566 -4.476 -4.128 1.00 0.00 C ATOM 42 CG MET A 3 8.071 -4.264 -4.328 1.00 0.00 C ATOM 43 SD MET A 3 8.659 -5.327 -5.672 1.00 0.00 S ATOM 44 CE MET A 3 10.247 -4.505 -5.926 1.00 0.00 C ATOM 0 H MET A 3 4.059 -3.990 -4.043 1.00 0.00 H new ATOM 0 HA MET A 3 6.343 -2.770 -5.410 1.00 0.00 H new ATOM 0 HB2 MET A 3 6.273 -4.155 -3.128 1.00 0.00 H new ATOM 0 HB3 MET A 3 6.325 -5.536 -4.206 1.00 0.00 H new ATOM 0 HG2 MET A 3 8.274 -3.219 -4.562 1.00 0.00 H new ATOM 0 HG3 MET A 3 8.607 -4.494 -3.407 1.00 0.00 H new ATOM 0 HE1 MET A 3 10.843 -5.076 -6.638 1.00 0.00 H new ATOM 0 HE2 MET A 3 10.079 -3.501 -6.316 1.00 0.00 H new ATOM 0 HE3 MET A 3 10.779 -4.441 -4.977 1.00 0.00 H new ATOM 54 N ILE A 4 6.320 -4.128 -7.512 1.00 0.00 N ATOM 55 CA ILE A 4 6.220 -4.854 -8.774 1.00 0.00 C ATOM 56 C ILE A 4 7.519 -5.563 -9.107 1.00 0.00 C ATOM 57 O ILE A 4 7.563 -6.790 -9.220 1.00 0.00 O ATOM 58 CB ILE A 4 5.894 -3.871 -9.909 1.00 0.00 C ATOM 59 CG1 ILE A 4 4.471 -3.342 -9.747 1.00 0.00 C ATOM 60 CG2 ILE A 4 6.035 -4.549 -11.280 1.00 0.00 C ATOM 61 CD1 ILE A 4 3.453 -4.460 -9.984 1.00 0.00 C ATOM 0 H ILE A 4 6.947 -3.324 -7.530 1.00 0.00 H new ATOM 0 HA ILE A 4 5.429 -5.597 -8.670 1.00 0.00 H new ATOM 0 HB ILE A 4 6.601 -3.043 -9.855 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.342 -2.931 -8.746 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.297 -2.528 -10.451 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.799 -3.832 -12.066 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.058 -4.903 -11.407 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.348 -5.393 -11.341 1.00 0.00 H new ATOM 0 HD11 ILE A 4 2.444 -4.065 -9.864 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.572 -4.852 -10.994 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.617 -5.260 -9.263 1.00 0.00 H new ATOM 73 N THR A 5 8.563 -4.778 -9.304 1.00 0.00 N ATOM 74 CA THR A 5 9.851 -5.324 -9.679 1.00 0.00 C ATOM 75 C THR A 5 10.945 -4.349 -9.309 1.00 0.00 C ATOM 76 O THR A 5 10.731 -3.406 -8.546 1.00 0.00 O ATOM 77 CB THR A 5 9.877 -5.551 -11.210 1.00 0.00 C ATOM 78 OG1 THR A 5 11.050 -6.279 -11.568 1.00 0.00 O ATOM 79 CG2 THR A 5 9.875 -4.192 -11.925 1.00 0.00 C ATOM 0 H THR A 5 8.543 -3.763 -9.210 1.00 0.00 H new ATOM 0 HA THR A 5 10.011 -6.267 -9.156 1.00 0.00 H new ATOM 0 HB THR A 5 8.997 -6.121 -11.508 1.00 0.00 H new ATOM 0 HG1 THR A 5 11.063 -6.423 -12.537 1.00 0.00 H new ATOM 0 HG21 THR A 5 9.893 -4.348 -13.004 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.975 -3.639 -11.654 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.755 -3.622 -11.626 1.00 0.00 H new ATOM 87 N SER A 6 12.094 -4.568 -9.892 1.00 0.00 N ATOM 88 CA SER A 6 13.223 -3.703 -9.684 1.00 0.00 C ATOM 89 C SER A 6 14.012 -3.643 -10.974 1.00 0.00 C ATOM 90 O SER A 6 14.173 -4.656 -11.656 1.00 0.00 O ATOM 91 CB SER A 6 14.076 -4.206 -8.540 1.00 0.00 C ATOM 92 OG SER A 6 13.256 -4.874 -7.582 1.00 0.00 O ATOM 0 H SER A 6 12.273 -5.349 -10.523 1.00 0.00 H new ATOM 0 HA SER A 6 12.888 -2.702 -9.414 1.00 0.00 H new ATOM 0 HB2 SER A 6 14.840 -4.887 -8.916 1.00 0.00 H new ATOM 0 HB3 SER A 6 14.596 -3.372 -8.068 1.00 0.00 H new ATOM 0 HG SER A 6 13.593 -4.692 -6.680 1.00 0.00 H new ATOM 98 N PHE A 7 14.449 -2.458 -11.336 1.00 0.00 N ATOM 99 CA PHE A 7 15.161 -2.278 -12.584 1.00 0.00 C ATOM 100 C PHE A 7 16.644 -2.044 -12.375 1.00 0.00 C ATOM 101 O PHE A 7 17.051 -1.288 -11.492 1.00 0.00 O ATOM 102 CB PHE A 7 14.531 -1.105 -13.316 1.00 0.00 C ATOM 103 CG PHE A 7 13.150 -1.513 -13.774 1.00 0.00 C ATOM 104 CD1 PHE A 7 12.962 -2.733 -14.424 1.00 0.00 C ATOM 105 CD2 PHE A 7 12.060 -0.671 -13.556 1.00 0.00 C ATOM 106 CE1 PHE A 7 11.691 -3.113 -14.852 1.00 0.00 C ATOM 107 CE2 PHE A 7 10.788 -1.046 -13.995 1.00 0.00 C ATOM 108 CZ PHE A 7 10.602 -2.263 -14.636 1.00 0.00 C ATOM 0 H PHE A 7 14.325 -1.607 -10.788 1.00 0.00 H new ATOM 0 HA PHE A 7 15.079 -3.191 -13.174 1.00 0.00 H new ATOM 0 HB2 PHE A 7 14.472 -0.237 -12.660 1.00 0.00 H new ATOM 0 HB3 PHE A 7 15.144 -0.818 -14.170 1.00 0.00 H new ATOM 0 HD1 PHE A 7 13.805 -3.386 -14.596 1.00 0.00 H new ATOM 0 HD2 PHE A 7 12.199 0.272 -13.047 1.00 0.00 H new ATOM 0 HE1 PHE A 7 11.548 -4.061 -15.349 1.00 0.00 H new ATOM 0 HE2 PHE A 7 9.947 -0.387 -13.835 1.00 0.00 H new ATOM 0 HZ PHE A 7 9.616 -2.553 -14.968 1.00 0.00 H new ATOM 118 N ALA A 8 17.446 -2.700 -13.204 1.00 0.00 N ATOM 119 CA ALA A 8 18.888 -2.558 -13.126 1.00 0.00 C ATOM 120 C ALA A 8 19.241 -1.087 -13.187 1.00 0.00 C ATOM 121 O ALA A 8 20.166 -0.626 -12.521 1.00 0.00 O ATOM 122 CB ALA A 8 19.554 -3.283 -14.294 1.00 0.00 C ATOM 0 H ALA A 8 17.121 -3.333 -13.935 1.00 0.00 H new ATOM 0 HA ALA A 8 19.241 -2.993 -12.191 1.00 0.00 H new ATOM 0 HB1 ALA A 8 20.636 -3.169 -14.224 1.00 0.00 H new ATOM 0 HB2 ALA A 8 19.298 -4.342 -14.259 1.00 0.00 H new ATOM 0 HB3 ALA A 8 19.204 -2.856 -15.234 1.00 0.00 H new ATOM 128 N ASN A 9 18.483 -0.356 -13.995 1.00 0.00 N ATOM 129 CA ASN A 9 18.711 1.067 -14.144 1.00 0.00 C ATOM 130 C ASN A 9 17.481 1.862 -13.742 1.00 0.00 C ATOM 131 O ASN A 9 16.352 1.395 -13.891 1.00 0.00 O ATOM 132 CB ASN A 9 19.080 1.400 -15.585 1.00 0.00 C ATOM 133 CG ASN A 9 20.572 1.182 -15.808 1.00 0.00 C ATOM 134 OD1 ASN A 9 21.394 1.914 -15.254 1.00 0.00 O ATOM 135 ND2 ASN A 9 20.975 0.222 -16.589 1.00 0.00 N ATOM 0 H ASN A 9 17.712 -0.726 -14.551 1.00 0.00 H new ATOM 0 HA ASN A 9 19.536 1.340 -13.486 1.00 0.00 H new ATOM 0 HB2 ASN A 9 18.507 0.774 -16.269 1.00 0.00 H new ATOM 0 HB3 ASN A 9 18.819 2.435 -15.805 1.00 0.00 H new ATOM 0 HD21 ASN A 9 21.972 0.075 -16.743 1.00 0.00 H new ATOM 0 HD22 ASN A 9 20.293 -0.383 -17.047 1.00 0.00 H new ATOM 142 N PRO A 10 17.679 3.051 -13.248 1.00 0.00 N ATOM 143 CA PRO A 10 16.563 3.949 -12.830 1.00 0.00 C ATOM 144 C PRO A 10 15.846 4.518 -14.043 1.00 0.00 C ATOM 145 O PRO A 10 14.626 4.496 -14.108 1.00 0.00 O ATOM 146 CB PRO A 10 17.268 5.037 -12.039 1.00 0.00 C ATOM 147 CG PRO A 10 18.615 5.111 -12.656 1.00 0.00 C ATOM 148 CD PRO A 10 18.989 3.681 -13.025 1.00 0.00 C ATOM 0 HA PRO A 10 15.793 3.440 -12.250 1.00 0.00 H new ATOM 0 HB2 PRO A 10 16.742 5.989 -12.113 1.00 0.00 H new ATOM 0 HB3 PRO A 10 17.327 4.786 -10.980 1.00 0.00 H new ATOM 0 HG2 PRO A 10 18.605 5.751 -13.538 1.00 0.00 H new ATOM 0 HG3 PRO A 10 19.339 5.536 -11.961 1.00 0.00 H new ATOM 0 HD2 PRO A 10 19.613 3.643 -13.918 1.00 0.00 H new ATOM 0 HD3 PRO A 10 19.544 3.189 -12.227 1.00 0.00 H new ATOM 156 N ARG A 11 16.608 4.986 -15.030 1.00 0.00 N ATOM 157 CA ARG A 11 15.985 5.485 -16.250 1.00 0.00 C ATOM 158 C ARG A 11 15.151 4.341 -16.779 1.00 0.00 C ATOM 159 O ARG A 11 13.960 4.483 -17.039 1.00 0.00 O ATOM 160 CB ARG A 11 17.021 5.900 -17.295 1.00 0.00 C ATOM 161 CG ARG A 11 18.211 6.583 -16.624 1.00 0.00 C ATOM 162 CD ARG A 11 18.928 7.442 -17.663 1.00 0.00 C ATOM 163 NE ARG A 11 20.364 7.442 -17.427 1.00 0.00 N ATOM 164 CZ ARG A 11 21.206 7.938 -18.328 1.00 0.00 C ATOM 165 NH1 ARG A 11 20.746 8.444 -19.443 1.00 0.00 N ATOM 166 NH2 ARG A 11 22.482 7.946 -18.081 1.00 0.00 N ATOM 0 H ARG A 11 17.627 5.030 -15.011 1.00 0.00 H new ATOM 0 HA ARG A 11 15.391 6.374 -16.039 1.00 0.00 H new ATOM 0 HB2 ARG A 11 17.361 5.024 -17.847 1.00 0.00 H new ATOM 0 HB3 ARG A 11 16.566 6.576 -18.019 1.00 0.00 H new ATOM 0 HG2 ARG A 11 17.873 7.200 -15.791 1.00 0.00 H new ATOM 0 HG3 ARG A 11 18.893 5.838 -16.213 1.00 0.00 H new ATOM 0 HD2 ARG A 11 18.719 7.062 -18.663 1.00 0.00 H new ATOM 0 HD3 ARG A 11 18.548 8.463 -17.623 1.00 0.00 H new ATOM 0 HE ARG A 11 20.730 7.055 -16.557 1.00 0.00 H new ATOM 0 HH11 ARG A 11 19.742 8.458 -19.621 1.00 0.00 H new ATOM 0 HH12 ARG A 11 21.392 8.825 -20.135 1.00 0.00 H new ATOM 0 HH21 ARG A 11 22.833 7.573 -17.199 1.00 0.00 H new ATOM 0 HH22 ARG A 11 23.132 8.325 -18.769 1.00 0.00 H new ATOM 180 N VAL A 12 15.795 3.180 -16.846 1.00 0.00 N ATOM 181 CA VAL A 12 15.130 1.953 -17.248 1.00 0.00 C ATOM 182 C VAL A 12 13.809 1.887 -16.501 1.00 0.00 C ATOM 183 O VAL A 12 12.757 1.559 -17.053 1.00 0.00 O ATOM 184 CB VAL A 12 16.032 0.775 -16.830 1.00 0.00 C ATOM 185 CG1 VAL A 12 15.207 -0.463 -16.460 1.00 0.00 C ATOM 186 CG2 VAL A 12 17.002 0.424 -17.956 1.00 0.00 C ATOM 0 H VAL A 12 16.784 3.067 -16.624 1.00 0.00 H new ATOM 0 HA VAL A 12 14.951 1.915 -18.322 1.00 0.00 H new ATOM 0 HB VAL A 12 16.592 1.089 -15.949 1.00 0.00 H new ATOM 0 HG11 VAL A 12 15.876 -1.273 -16.171 1.00 0.00 H new ATOM 0 HG12 VAL A 12 14.546 -0.224 -15.627 1.00 0.00 H new ATOM 0 HG13 VAL A 12 14.612 -0.773 -17.319 1.00 0.00 H new ATOM 0 HG21 VAL A 12 17.633 -0.409 -17.646 1.00 0.00 H new ATOM 0 HG22 VAL A 12 16.440 0.142 -18.846 1.00 0.00 H new ATOM 0 HG23 VAL A 12 17.627 1.288 -18.180 1.00 0.00 H new ATOM 196 N ALA A 13 13.909 2.212 -15.226 1.00 0.00 N ATOM 197 CA ALA A 13 12.777 2.212 -14.328 1.00 0.00 C ATOM 198 C ALA A 13 11.827 3.347 -14.645 1.00 0.00 C ATOM 199 O ALA A 13 10.670 3.122 -15.003 1.00 0.00 O ATOM 200 CB ALA A 13 13.296 2.372 -12.893 1.00 0.00 C ATOM 0 H ALA A 13 14.787 2.485 -14.784 1.00 0.00 H new ATOM 0 HA ALA A 13 12.234 1.274 -14.443 1.00 0.00 H new ATOM 0 HB1 ALA A 13 12.455 2.374 -12.200 1.00 0.00 H new ATOM 0 HB2 ALA A 13 13.962 1.543 -12.652 1.00 0.00 H new ATOM 0 HB3 ALA A 13 13.840 3.312 -12.806 1.00 0.00 H new ATOM 206 N GLN A 14 12.320 4.565 -14.497 1.00 0.00 N ATOM 207 CA GLN A 14 11.510 5.737 -14.752 1.00 0.00 C ATOM 208 C GLN A 14 10.887 5.640 -16.131 1.00 0.00 C ATOM 209 O GLN A 14 9.784 6.134 -16.353 1.00 0.00 O ATOM 210 CB GLN A 14 12.358 7.002 -14.631 1.00 0.00 C ATOM 211 CG GLN A 14 12.936 7.094 -13.215 1.00 0.00 C ATOM 212 CD GLN A 14 14.241 7.877 -13.235 1.00 0.00 C ATOM 213 OE1 GLN A 14 15.267 7.394 -13.871 1.00 0.00 O flip ATOM 214 NE2 GLN A 14 14.329 8.957 -12.653 1.00 0.00 N flip ATOM 0 H GLN A 14 13.276 4.765 -14.202 1.00 0.00 H new ATOM 0 HA GLN A 14 10.712 5.789 -14.011 1.00 0.00 H new ATOM 0 HB2 GLN A 14 13.164 6.984 -15.364 1.00 0.00 H new ATOM 0 HB3 GLN A 14 11.751 7.882 -14.846 1.00 0.00 H new ATOM 0 HG2 GLN A 14 12.220 7.581 -12.552 1.00 0.00 H new ATOM 0 HG3 GLN A 14 13.109 6.094 -12.818 1.00 0.00 H new ATOM 0 HE21 GLN A 14 13.523 9.335 -12.154 1.00 0.00 H new ATOM 0 HE22 GLN A 14 15.208 9.475 -12.669 1.00 0.00 H new ATOM 223 N ALA A 15 11.587 4.985 -17.047 1.00 0.00 N ATOM 224 CA ALA A 15 11.079 4.806 -18.398 1.00 0.00 C ATOM 225 C ALA A 15 9.910 3.828 -18.379 1.00 0.00 C ATOM 226 O ALA A 15 8.810 4.149 -18.829 1.00 0.00 O ATOM 227 CB ALA A 15 12.185 4.279 -19.316 1.00 0.00 C ATOM 0 H ALA A 15 12.504 4.571 -16.879 1.00 0.00 H new ATOM 0 HA ALA A 15 10.739 5.769 -18.779 1.00 0.00 H new ATOM 0 HB1 ALA A 15 11.791 4.150 -20.324 1.00 0.00 H new ATOM 0 HB2 ALA A 15 13.010 4.991 -19.338 1.00 0.00 H new ATOM 0 HB3 ALA A 15 12.543 3.320 -18.941 1.00 0.00 H new ATOM 233 N PHE A 16 10.148 2.634 -17.840 1.00 0.00 N ATOM 234 CA PHE A 16 9.097 1.624 -17.758 1.00 0.00 C ATOM 235 C PHE A 16 7.879 2.187 -17.076 1.00 0.00 C ATOM 236 O PHE A 16 6.801 2.256 -17.656 1.00 0.00 O ATOM 237 CB PHE A 16 9.566 0.421 -16.954 1.00 0.00 C ATOM 238 CG PHE A 16 8.421 -0.557 -16.803 1.00 0.00 C ATOM 239 CD1 PHE A 16 7.875 -1.176 -17.933 1.00 0.00 C ATOM 240 CD2 PHE A 16 7.942 -0.886 -15.529 1.00 0.00 C ATOM 241 CE1 PHE A 16 6.862 -2.130 -17.789 1.00 0.00 C ATOM 242 CE2 PHE A 16 6.921 -1.833 -15.387 1.00 0.00 C ATOM 243 CZ PHE A 16 6.389 -2.463 -16.517 1.00 0.00 C ATOM 0 H PHE A 16 11.048 2.345 -17.458 1.00 0.00 H new ATOM 0 HA PHE A 16 8.856 1.321 -18.777 1.00 0.00 H new ATOM 0 HB2 PHE A 16 10.407 -0.060 -17.454 1.00 0.00 H new ATOM 0 HB3 PHE A 16 9.919 0.740 -15.973 1.00 0.00 H new ATOM 0 HD1 PHE A 16 8.236 -0.917 -18.917 1.00 0.00 H new ATOM 0 HD2 PHE A 16 8.361 -0.409 -14.655 1.00 0.00 H new ATOM 0 HE1 PHE A 16 6.445 -2.610 -18.662 1.00 0.00 H new ATOM 0 HE2 PHE A 16 6.544 -2.077 -14.405 1.00 0.00 H new ATOM 0 HZ PHE A 16 5.613 -3.206 -16.406 1.00 0.00 H new ATOM 253 N VAL A 17 8.053 2.573 -15.829 1.00 0.00 N ATOM 254 CA VAL A 17 6.949 3.116 -15.075 1.00 0.00 C ATOM 255 C VAL A 17 6.324 4.252 -15.860 1.00 0.00 C ATOM 256 O VAL A 17 5.111 4.366 -15.913 1.00 0.00 O ATOM 257 CB VAL A 17 7.429 3.600 -13.715 1.00 0.00 C ATOM 258 CG1 VAL A 17 8.255 2.489 -13.070 1.00 0.00 C ATOM 259 CG2 VAL A 17 8.284 4.846 -13.891 1.00 0.00 C ATOM 0 H VAL A 17 8.937 2.521 -15.324 1.00 0.00 H new ATOM 0 HA VAL A 17 6.200 2.341 -14.911 1.00 0.00 H new ATOM 0 HB VAL A 17 6.578 3.845 -13.080 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.608 2.819 -12.093 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.638 1.599 -12.951 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.110 2.256 -13.705 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.628 5.192 -12.916 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.145 4.611 -14.517 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.693 5.629 -14.366 1.00 0.00 H new ATOM 269 N ASP A 18 7.161 5.070 -16.502 1.00 0.00 N ATOM 270 CA ASP A 18 6.625 6.152 -17.310 1.00 0.00 C ATOM 271 C ASP A 18 5.814 5.518 -18.423 1.00 0.00 C ATOM 272 O ASP A 18 4.700 5.943 -18.724 1.00 0.00 O ATOM 273 CB ASP A 18 7.728 7.027 -17.906 1.00 0.00 C ATOM 274 CG ASP A 18 7.114 8.080 -18.815 1.00 0.00 C ATOM 275 OD1 ASP A 18 6.726 9.118 -18.311 1.00 0.00 O ATOM 276 OD2 ASP A 18 7.036 7.837 -20.004 1.00 0.00 O ATOM 0 H ASP A 18 8.179 5.004 -16.478 1.00 0.00 H new ATOM 0 HA ASP A 18 6.013 6.802 -16.685 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.295 7.507 -17.108 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.429 6.411 -18.469 1.00 0.00 H new ATOM 281 N TYR A 19 6.375 4.456 -18.998 1.00 0.00 N ATOM 282 CA TYR A 19 5.686 3.713 -20.037 1.00 0.00 C ATOM 283 C TYR A 19 4.399 3.169 -19.427 1.00 0.00 C ATOM 284 O TYR A 19 3.299 3.451 -19.894 1.00 0.00 O ATOM 285 CB TYR A 19 6.561 2.555 -20.545 1.00 0.00 C ATOM 286 CG TYR A 19 5.683 1.363 -20.829 1.00 0.00 C ATOM 287 CD1 TYR A 19 4.904 1.347 -21.985 1.00 0.00 C ATOM 288 CD2 TYR A 19 5.617 0.296 -19.923 1.00 0.00 C ATOM 289 CE1 TYR A 19 4.058 0.271 -22.246 1.00 0.00 C ATOM 290 CE2 TYR A 19 4.770 -0.788 -20.186 1.00 0.00 C ATOM 291 CZ TYR A 19 3.988 -0.796 -21.352 1.00 0.00 C ATOM 292 OH TYR A 19 3.149 -1.853 -21.626 1.00 0.00 O ATOM 0 H TYR A 19 7.299 4.097 -18.760 1.00 0.00 H new ATOM 0 HA TYR A 19 5.470 4.360 -20.887 1.00 0.00 H new ATOM 0 HB2 TYR A 19 7.093 2.854 -21.448 1.00 0.00 H new ATOM 0 HB3 TYR A 19 7.315 2.298 -19.801 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.956 2.171 -22.681 1.00 0.00 H new ATOM 0 HD2 TYR A 19 6.217 0.309 -19.025 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.456 0.264 -23.142 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.719 -1.615 -19.494 1.00 0.00 H new ATOM 0 HH TYR A 19 2.691 -2.129 -20.804 1.00 0.00 H new ATOM 302 N MET A 20 4.553 2.418 -18.344 1.00 0.00 N ATOM 303 CA MET A 20 3.407 1.876 -17.636 1.00 0.00 C ATOM 304 C MET A 20 2.454 3.021 -17.358 1.00 0.00 C ATOM 305 O MET A 20 1.250 2.934 -17.590 1.00 0.00 O ATOM 306 CB MET A 20 3.868 1.248 -16.328 1.00 0.00 C ATOM 307 CG MET A 20 4.753 0.038 -16.634 1.00 0.00 C ATOM 308 SD MET A 20 4.116 -1.428 -15.795 1.00 0.00 S ATOM 309 CE MET A 20 2.439 -1.353 -16.423 1.00 0.00 C ATOM 0 H MET A 20 5.457 2.173 -17.940 1.00 0.00 H new ATOM 0 HA MET A 20 2.911 1.109 -18.230 1.00 0.00 H new ATOM 0 HB2 MET A 20 4.421 1.977 -15.736 1.00 0.00 H new ATOM 0 HB3 MET A 20 3.007 0.942 -15.734 1.00 0.00 H new ATOM 0 HG2 MET A 20 4.786 -0.135 -17.710 1.00 0.00 H new ATOM 0 HG3 MET A 20 5.775 0.235 -16.312 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.982 -2.341 -16.360 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.859 -0.646 -15.829 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.454 -1.026 -17.463 1.00 0.00 H new ATOM 319 N ALA A 21 3.023 4.113 -16.882 1.00 0.00 N ATOM 320 CA ALA A 21 2.255 5.305 -16.595 1.00 0.00 C ATOM 321 C ALA A 21 1.609 5.793 -17.883 1.00 0.00 C ATOM 322 O ALA A 21 0.506 6.337 -17.871 1.00 0.00 O ATOM 323 CB ALA A 21 3.184 6.366 -16.012 1.00 0.00 C ATOM 0 H ALA A 21 4.020 4.197 -16.686 1.00 0.00 H new ATOM 0 HA ALA A 21 1.471 5.094 -15.868 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.613 7.268 -15.793 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.635 5.990 -15.094 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.968 6.599 -16.733 1.00 0.00 H new ATOM 329 N THR A 22 2.287 5.544 -18.999 1.00 0.00 N ATOM 330 CA THR A 22 1.768 5.901 -20.297 1.00 0.00 C ATOM 331 C THR A 22 0.563 5.010 -20.547 1.00 0.00 C ATOM 332 O THR A 22 -0.437 5.418 -21.142 1.00 0.00 O ATOM 333 CB THR A 22 2.874 5.684 -21.340 1.00 0.00 C ATOM 334 OG1 THR A 22 3.079 6.881 -22.084 1.00 0.00 O ATOM 335 CG2 THR A 22 2.510 4.543 -22.290 1.00 0.00 C ATOM 0 H THR A 22 3.202 5.093 -19.021 1.00 0.00 H new ATOM 0 HA THR A 22 1.461 6.945 -20.357 1.00 0.00 H new ATOM 0 HB THR A 22 3.792 5.419 -20.816 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.787 6.737 -22.747 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.308 4.408 -23.020 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.380 3.623 -21.720 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.582 4.783 -22.808 1.00 0.00 H new ATOM 343 N GLN A 23 0.661 3.794 -20.019 1.00 0.00 N ATOM 344 CA GLN A 23 -0.421 2.830 -20.102 1.00 0.00 C ATOM 345 C GLN A 23 -1.455 3.200 -19.054 1.00 0.00 C ATOM 346 O GLN A 23 -2.451 2.500 -18.854 1.00 0.00 O ATOM 347 CB GLN A 23 0.099 1.422 -19.820 1.00 0.00 C ATOM 348 CG GLN A 23 0.889 0.902 -21.024 1.00 0.00 C ATOM 349 CD GLN A 23 0.184 -0.303 -21.626 1.00 0.00 C ATOM 350 OE1 GLN A 23 -1.040 -0.415 -21.537 1.00 0.00 O ATOM 351 NE2 GLN A 23 0.878 -1.227 -22.209 1.00 0.00 N ATOM 0 H GLN A 23 1.487 3.455 -19.526 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.855 2.845 -21.102 1.00 0.00 H new ATOM 0 HB2 GLN A 23 0.735 1.431 -18.935 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -0.735 0.754 -19.606 1.00 0.00 H new ATOM 0 HG2 GLN A 23 0.987 1.688 -21.773 1.00 0.00 H new ATOM 0 HG3 GLN A 23 1.898 0.627 -20.717 1.00 0.00 H new ATOM 0 HE21 GLN A 23 1.891 -1.134 -22.283 1.00 0.00 H new ATOM 0 HE22 GLN A 23 0.412 -2.048 -22.595 1.00 0.00 H new ATOM 360 N GLY A 24 -1.180 4.306 -18.369 1.00 0.00 N ATOM 361 CA GLY A 24 -2.045 4.786 -17.311 1.00 0.00 C ATOM 362 C GLY A 24 -1.775 3.996 -16.050 1.00 0.00 C ATOM 363 O GLY A 24 -2.503 4.089 -15.063 1.00 0.00 O ATOM 0 H GLY A 24 -0.357 4.886 -18.534 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -1.869 5.847 -17.134 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.090 4.681 -17.603 1.00 0.00 H new ATOM 367 N VAL A 25 -0.713 3.217 -16.103 1.00 0.00 N ATOM 368 CA VAL A 25 -0.303 2.392 -14.987 1.00 0.00 C ATOM 369 C VAL A 25 0.827 3.071 -14.265 1.00 0.00 C ATOM 370 O VAL A 25 1.940 3.182 -14.771 1.00 0.00 O ATOM 371 CB VAL A 25 0.129 1.037 -15.509 1.00 0.00 C ATOM 372 CG1 VAL A 25 0.069 0.030 -14.379 1.00 0.00 C ATOM 373 CG2 VAL A 25 -0.806 0.593 -16.647 1.00 0.00 C ATOM 0 H VAL A 25 -0.110 3.139 -16.922 1.00 0.00 H new ATOM 0 HA VAL A 25 -1.129 2.252 -14.290 1.00 0.00 H new ATOM 0 HB VAL A 25 1.147 1.101 -15.892 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.379 -0.948 -14.747 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.736 0.344 -13.576 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.951 -0.031 -14.000 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.490 -0.382 -17.018 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.828 0.525 -16.273 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.764 1.321 -17.457 1.00 0.00 H new ATOM 383 N ILE A 26 0.506 3.563 -13.099 1.00 0.00 N ATOM 384 CA ILE A 26 1.455 4.300 -12.312 1.00 0.00 C ATOM 385 C ILE A 26 2.418 3.427 -11.533 1.00 0.00 C ATOM 386 O ILE A 26 2.087 2.919 -10.462 1.00 0.00 O ATOM 387 CB ILE A 26 0.714 5.188 -11.325 1.00 0.00 C ATOM 388 CG1 ILE A 26 -0.510 5.817 -12.009 1.00 0.00 C ATOM 389 CG2 ILE A 26 1.668 6.273 -10.850 1.00 0.00 C ATOM 390 CD1 ILE A 26 -1.716 4.878 -11.871 1.00 0.00 C ATOM 0 H ILE A 26 -0.415 3.465 -12.671 1.00 0.00 H new ATOM 0 HA ILE A 26 2.045 4.882 -13.020 1.00 0.00 H new ATOM 0 HB ILE A 26 0.368 4.602 -10.474 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -0.735 6.783 -11.557 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -0.297 5.999 -13.062 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.156 6.922 -10.140 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.529 5.813 -10.365 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.003 6.862 -11.704 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -2.583 5.326 -12.357 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.489 3.922 -12.343 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -1.934 4.718 -10.815 1.00 0.00 H new ATOM 402 N LEU A 27 3.641 3.343 -12.021 1.00 0.00 N ATOM 403 CA LEU A 27 4.672 2.635 -11.293 1.00 0.00 C ATOM 404 C LEU A 27 5.504 3.704 -10.613 1.00 0.00 C ATOM 405 O LEU A 27 5.069 4.854 -10.533 1.00 0.00 O ATOM 406 CB LEU A 27 5.566 1.789 -12.188 1.00 0.00 C ATOM 407 CG LEU A 27 5.085 0.345 -12.201 1.00 0.00 C ATOM 408 CD1 LEU A 27 4.560 0.025 -13.588 1.00 0.00 C ATOM 409 CD2 LEU A 27 6.265 -0.577 -11.876 1.00 0.00 C ATOM 0 H LEU A 27 3.941 3.751 -12.907 1.00 0.00 H new ATOM 0 HA LEU A 27 4.210 1.939 -10.593 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.562 2.190 -13.202 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.595 1.834 -11.832 1.00 0.00 H new ATOM 0 HG LEU A 27 4.297 0.200 -11.462 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.211 -1.007 -13.616 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.734 0.694 -13.828 1.00 0.00 H new ATOM 0 HD13 LEU A 27 5.358 0.158 -14.319 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.929 -1.614 -11.883 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.047 -0.444 -12.623 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.659 -0.330 -10.890 1.00 0.00 H new ATOM 421 N THR A 28 6.691 3.355 -10.166 1.00 0.00 N ATOM 422 CA THR A 28 7.577 4.315 -9.530 1.00 0.00 C ATOM 423 C THR A 28 8.822 3.592 -9.055 1.00 0.00 C ATOM 424 O THR A 28 8.783 2.391 -8.786 1.00 0.00 O ATOM 425 CB THR A 28 6.897 4.995 -8.329 1.00 0.00 C ATOM 426 OG1 THR A 28 5.975 5.974 -8.785 1.00 0.00 O ATOM 427 CG2 THR A 28 7.943 5.683 -7.445 1.00 0.00 C ATOM 0 H THR A 28 7.069 2.410 -10.230 1.00 0.00 H new ATOM 0 HA THR A 28 7.832 5.086 -10.257 1.00 0.00 H new ATOM 0 HB THR A 28 6.375 4.231 -7.753 1.00 0.00 H new ATOM 0 HG1 THR A 28 5.716 5.774 -9.709 1.00 0.00 H new ATOM 0 HG21 THR A 28 7.448 6.160 -6.599 1.00 0.00 H new ATOM 0 HG22 THR A 28 8.654 4.942 -7.079 1.00 0.00 H new ATOM 0 HG23 THR A 28 8.473 6.437 -8.028 1.00 0.00 H new ATOM 435 N ILE A 29 9.913 4.327 -8.946 1.00 0.00 N ATOM 436 CA ILE A 29 11.162 3.752 -8.490 1.00 0.00 C ATOM 437 C ILE A 29 11.311 3.980 -6.996 1.00 0.00 C ATOM 438 O ILE A 29 11.106 5.092 -6.510 1.00 0.00 O ATOM 439 CB ILE A 29 12.346 4.395 -9.234 1.00 0.00 C ATOM 440 CG1 ILE A 29 11.853 5.106 -10.503 1.00 0.00 C ATOM 441 CG2 ILE A 29 13.354 3.312 -9.622 1.00 0.00 C ATOM 442 CD1 ILE A 29 11.184 4.091 -11.437 1.00 0.00 C ATOM 0 H ILE A 29 9.958 5.322 -9.167 1.00 0.00 H new ATOM 0 HA ILE A 29 11.156 2.682 -8.696 1.00 0.00 H new ATOM 0 HB ILE A 29 12.821 5.124 -8.578 1.00 0.00 H new ATOM 0 HG12 ILE A 29 11.146 5.893 -10.239 1.00 0.00 H new ATOM 0 HG13 ILE A 29 12.690 5.586 -11.011 1.00 0.00 H new ATOM 0 HG21 ILE A 29 14.193 3.767 -10.149 1.00 0.00 H new ATOM 0 HG22 ILE A 29 13.718 2.814 -8.723 1.00 0.00 H new ATOM 0 HG23 ILE A 29 12.871 2.581 -10.271 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.835 4.599 -12.336 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.904 3.320 -11.712 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.337 3.632 -10.928 1.00 0.00 H new ATOM 454 N GLN A 30 11.674 2.934 -6.271 1.00 0.00 N ATOM 455 CA GLN A 30 11.854 3.051 -4.834 1.00 0.00 C ATOM 456 C GLN A 30 13.327 3.305 -4.541 1.00 0.00 C ATOM 457 O GLN A 30 14.197 2.558 -4.990 1.00 0.00 O ATOM 458 CB GLN A 30 11.356 1.772 -4.140 1.00 0.00 C ATOM 459 CG GLN A 30 9.864 1.906 -3.802 1.00 0.00 C ATOM 460 CD GLN A 30 9.621 3.086 -2.866 1.00 0.00 C ATOM 461 OE1 GLN A 30 9.431 4.274 -3.362 1.00 0.00 O flip ATOM 462 NE2 GLN A 30 9.600 2.915 -1.645 1.00 0.00 N flip ATOM 0 H GLN A 30 11.848 2.003 -6.650 1.00 0.00 H new ATOM 0 HA GLN A 30 11.272 3.887 -4.447 1.00 0.00 H new ATOM 0 HB2 GLN A 30 11.515 0.911 -4.789 1.00 0.00 H new ATOM 0 HB3 GLN A 30 11.929 1.595 -3.230 1.00 0.00 H new ATOM 0 HG2 GLN A 30 9.290 2.040 -4.719 1.00 0.00 H new ATOM 0 HG3 GLN A 30 9.509 0.987 -3.335 1.00 0.00 H new ATOM 0 HE21 GLN A 30 9.749 1.983 -1.258 1.00 0.00 H new ATOM 0 HE22 GLN A 30 9.433 3.705 -1.022 1.00 0.00 H new ATOM 471 N GLN A 31 13.601 4.396 -3.833 1.00 0.00 N ATOM 472 CA GLN A 31 14.975 4.779 -3.532 1.00 0.00 C ATOM 473 C GLN A 31 15.729 3.666 -2.808 1.00 0.00 C ATOM 474 O GLN A 31 15.578 3.477 -1.598 1.00 0.00 O ATOM 475 CB GLN A 31 14.984 6.050 -2.673 1.00 0.00 C ATOM 476 CG GLN A 31 16.221 6.894 -3.004 1.00 0.00 C ATOM 477 CD GLN A 31 15.808 8.253 -3.561 1.00 0.00 C ATOM 478 OE1 GLN A 31 16.408 9.274 -3.219 1.00 0.00 O ATOM 479 NE2 GLN A 31 14.819 8.332 -4.408 1.00 0.00 N ATOM 0 H GLN A 31 12.893 5.028 -3.459 1.00 0.00 H new ATOM 0 HA GLN A 31 15.482 4.966 -4.479 1.00 0.00 H new ATOM 0 HB2 GLN A 31 14.079 6.629 -2.855 1.00 0.00 H new ATOM 0 HB3 GLN A 31 14.986 5.785 -1.616 1.00 0.00 H new ATOM 0 HG2 GLN A 31 16.826 7.031 -2.107 1.00 0.00 H new ATOM 0 HG3 GLN A 31 16.842 6.370 -3.731 1.00 0.00 H new ATOM 0 HE21 GLN A 31 14.322 7.488 -4.692 1.00 0.00 H new ATOM 0 HE22 GLN A 31 14.543 9.238 -4.787 1.00 0.00 H new ATOM 488 N HIS A 32 16.563 2.962 -3.561 1.00 0.00 N ATOM 489 CA HIS A 32 17.387 1.886 -3.023 1.00 0.00 C ATOM 490 C HIS A 32 18.704 1.868 -3.783 1.00 0.00 C ATOM 491 O HIS A 32 18.922 2.696 -4.671 1.00 0.00 O ATOM 492 CB HIS A 32 16.702 0.526 -3.214 1.00 0.00 C ATOM 493 CG HIS A 32 15.512 0.397 -2.307 1.00 0.00 C ATOM 494 ND1 HIS A 32 14.345 -0.222 -2.723 1.00 0.00 N ATOM 495 CD2 HIS A 32 15.288 0.789 -1.012 1.00 0.00 C ATOM 496 CE1 HIS A 32 13.477 -0.182 -1.700 1.00 0.00 C ATOM 497 NE2 HIS A 32 13.999 0.425 -0.631 1.00 0.00 N ATOM 0 H HIS A 32 16.688 3.120 -4.561 1.00 0.00 H new ATOM 0 HA HIS A 32 17.543 2.058 -1.958 1.00 0.00 H new ATOM 0 HB2 HIS A 32 16.388 0.414 -4.252 1.00 0.00 H new ATOM 0 HB3 HIS A 32 17.411 -0.276 -3.008 1.00 0.00 H new ATOM 0 HD1 HIS A 32 14.176 -0.634 -3.641 1.00 0.00 H new ATOM 0 HD2 HIS A 32 16.002 1.301 -0.384 1.00 0.00 H new ATOM 0 HE1 HIS A 32 12.478 -0.591 -1.737 1.00 0.00 H new ATOM 505 N ASN A 33 19.564 0.901 -3.482 1.00 0.00 N ATOM 506 CA ASN A 33 20.823 0.793 -4.211 1.00 0.00 C ATOM 507 C ASN A 33 20.518 0.307 -5.621 1.00 0.00 C ATOM 508 O ASN A 33 21.402 0.218 -6.473 1.00 0.00 O ATOM 509 CB ASN A 33 21.780 -0.181 -3.518 1.00 0.00 C ATOM 510 CG ASN A 33 23.214 0.165 -3.895 1.00 0.00 C ATOM 511 OD1 ASN A 33 24.025 0.488 -3.026 1.00 0.00 O ATOM 512 ND2 ASN A 33 23.579 0.138 -5.145 1.00 0.00 N ATOM 0 H ASN A 33 19.419 0.197 -2.758 1.00 0.00 H new ATOM 0 HA ASN A 33 21.308 1.769 -4.240 1.00 0.00 H new ATOM 0 HB2 ASN A 33 21.653 -0.126 -2.437 1.00 0.00 H new ATOM 0 HB3 ASN A 33 21.551 -1.205 -3.814 1.00 0.00 H new ATOM 0 HD21 ASN A 33 24.535 0.384 -5.403 1.00 0.00 H new ATOM 0 HD22 ASN A 33 22.909 -0.129 -5.866 1.00 0.00 H new ATOM 519 N GLN A 34 19.241 0.008 -5.845 1.00 0.00 N ATOM 520 CA GLN A 34 18.752 -0.459 -7.134 1.00 0.00 C ATOM 521 C GLN A 34 17.501 0.330 -7.503 1.00 0.00 C ATOM 522 O GLN A 34 17.091 1.231 -6.770 1.00 0.00 O ATOM 523 CB GLN A 34 18.410 -1.951 -7.062 1.00 0.00 C ATOM 524 CG GLN A 34 19.679 -2.772 -6.805 1.00 0.00 C ATOM 525 CD GLN A 34 19.346 -4.260 -6.840 1.00 0.00 C ATOM 526 OE1 GLN A 34 20.101 -5.056 -7.402 1.00 0.00 O ATOM 527 NE2 GLN A 34 18.258 -4.687 -6.268 1.00 0.00 N ATOM 0 H GLN A 34 18.515 0.084 -5.133 1.00 0.00 H new ATOM 0 HA GLN A 34 19.525 -0.311 -7.888 1.00 0.00 H new ATOM 0 HB2 GLN A 34 17.686 -2.128 -6.267 1.00 0.00 H new ATOM 0 HB3 GLN A 34 17.944 -2.270 -7.994 1.00 0.00 H new ATOM 0 HG2 GLN A 34 20.432 -2.540 -7.558 1.00 0.00 H new ATOM 0 HG3 GLN A 34 20.105 -2.508 -5.837 1.00 0.00 H new ATOM 0 HE21 GLN A 34 17.634 -4.028 -5.803 1.00 0.00 H new ATOM 0 HE22 GLN A 34 18.029 -5.681 -6.284 1.00 0.00 H new ATOM 536 N SER A 35 16.894 -0.004 -8.629 1.00 0.00 N ATOM 537 CA SER A 35 15.694 0.693 -9.068 1.00 0.00 C ATOM 538 C SER A 35 14.451 -0.149 -8.822 1.00 0.00 C ATOM 539 O SER A 35 13.829 -0.637 -9.767 1.00 0.00 O ATOM 540 CB SER A 35 15.819 1.030 -10.550 1.00 0.00 C ATOM 541 OG SER A 35 17.199 1.057 -10.903 1.00 0.00 O ATOM 0 H SER A 35 17.208 -0.747 -9.253 1.00 0.00 H new ATOM 0 HA SER A 35 15.593 1.613 -8.492 1.00 0.00 H new ATOM 0 HB2 SER A 35 15.291 0.289 -11.151 1.00 0.00 H new ATOM 0 HB3 SER A 35 15.358 1.996 -10.757 1.00 0.00 H new ATOM 0 HG SER A 35 17.527 0.140 -11.010 1.00 0.00 H new ATOM 547 N ASP A 36 14.068 -0.298 -7.556 1.00 0.00 N ATOM 548 CA ASP A 36 12.867 -1.055 -7.247 1.00 0.00 C ATOM 549 C ASP A 36 11.698 -0.319 -7.837 1.00 0.00 C ATOM 550 O ASP A 36 11.541 0.883 -7.630 1.00 0.00 O ATOM 551 CB ASP A 36 12.667 -1.232 -5.747 1.00 0.00 C ATOM 552 CG ASP A 36 13.604 -2.300 -5.227 1.00 0.00 C ATOM 553 OD1 ASP A 36 13.456 -3.436 -5.631 1.00 0.00 O ATOM 554 OD2 ASP A 36 14.460 -1.969 -4.433 1.00 0.00 O ATOM 0 H ASP A 36 14.560 0.086 -6.749 1.00 0.00 H new ATOM 0 HA ASP A 36 12.960 -2.055 -7.671 1.00 0.00 H new ATOM 0 HB2 ASP A 36 12.854 -0.290 -5.232 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.634 -1.509 -5.539 1.00 0.00 H new ATOM 559 N VAL A 37 10.908 -1.035 -8.599 1.00 0.00 N ATOM 560 CA VAL A 37 9.775 -0.446 -9.263 1.00 0.00 C ATOM 561 C VAL A 37 8.482 -0.883 -8.605 1.00 0.00 C ATOM 562 O VAL A 37 8.133 -2.067 -8.598 1.00 0.00 O ATOM 563 CB VAL A 37 9.793 -0.834 -10.743 1.00 0.00 C ATOM 564 CG1 VAL A 37 9.680 0.429 -11.590 1.00 0.00 C ATOM 565 CG2 VAL A 37 11.119 -1.531 -11.076 1.00 0.00 C ATOM 0 H VAL A 37 11.031 -2.032 -8.774 1.00 0.00 H new ATOM 0 HA VAL A 37 9.837 0.639 -9.181 1.00 0.00 H new ATOM 0 HB VAL A 37 8.960 -1.506 -10.951 1.00 0.00 H new ATOM 0 HG11 VAL A 37 9.692 0.161 -12.646 1.00 0.00 H new ATOM 0 HG12 VAL A 37 8.747 0.941 -11.356 1.00 0.00 H new ATOM 0 HG13 VAL A 37 10.520 1.089 -11.373 1.00 0.00 H new ATOM 0 HG21 VAL A 37 11.130 -1.807 -12.130 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.948 -0.854 -10.869 1.00 0.00 H new ATOM 0 HG23 VAL A 37 11.222 -2.428 -10.465 1.00 0.00 H new ATOM 575 N TRP A 38 7.788 0.087 -8.049 1.00 0.00 N ATOM 576 CA TRP A 38 6.536 -0.172 -7.370 1.00 0.00 C ATOM 577 C TRP A 38 5.366 0.271 -8.229 1.00 0.00 C ATOM 578 O TRP A 38 5.511 1.135 -9.091 1.00 0.00 O ATOM 579 CB TRP A 38 6.504 0.605 -6.056 1.00 0.00 C ATOM 580 CG TRP A 38 7.263 -0.120 -5.011 1.00 0.00 C ATOM 581 CD1 TRP A 38 8.536 -0.569 -5.101 1.00 0.00 C ATOM 582 CD2 TRP A 38 6.791 -0.470 -3.702 1.00 0.00 C ATOM 583 NE1 TRP A 38 8.868 -1.179 -3.903 1.00 0.00 N ATOM 584 CE2 TRP A 38 7.816 -1.140 -3.005 1.00 0.00 C ATOM 585 CE3 TRP A 38 5.573 -0.256 -3.064 1.00 0.00 C ATOM 586 CZ2 TRP A 38 7.624 -1.595 -1.701 1.00 0.00 C ATOM 587 CZ3 TRP A 38 5.368 -0.705 -1.769 1.00 0.00 C ATOM 588 CH2 TRP A 38 6.390 -1.374 -1.076 1.00 0.00 C ATOM 0 H TRP A 38 8.071 1.067 -8.054 1.00 0.00 H new ATOM 0 HA TRP A 38 6.456 -1.242 -7.179 1.00 0.00 H new ATOM 0 HB2 TRP A 38 6.930 1.597 -6.202 1.00 0.00 H new ATOM 0 HB3 TRP A 38 5.472 0.746 -5.734 1.00 0.00 H new ATOM 0 HD1 TRP A 38 9.183 -0.469 -5.960 1.00 0.00 H new ATOM 0 HE1 TRP A 38 9.774 -1.604 -3.707 1.00 0.00 H new ATOM 0 HE3 TRP A 38 4.781 0.264 -3.582 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.417 -2.111 -1.180 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.415 -0.539 -1.289 1.00 0.00 H new ATOM 0 HH2 TRP A 38 6.225 -1.717 -0.065 1.00 0.00 H new ATOM 599 N LEU A 39 4.202 -0.305 -7.960 1.00 0.00 N ATOM 600 CA LEU A 39 2.992 0.052 -8.678 1.00 0.00 C ATOM 601 C LEU A 39 2.085 0.853 -7.771 1.00 0.00 C ATOM 602 O LEU A 39 1.946 0.556 -6.584 1.00 0.00 O ATOM 603 CB LEU A 39 2.240 -1.186 -9.158 1.00 0.00 C ATOM 604 CG LEU A 39 0.898 -0.765 -9.756 1.00 0.00 C ATOM 605 CD1 LEU A 39 1.121 -0.082 -11.107 1.00 0.00 C ATOM 606 CD2 LEU A 39 0.049 -2.000 -9.960 1.00 0.00 C ATOM 0 H LEU A 39 4.073 -1.023 -7.247 1.00 0.00 H new ATOM 0 HA LEU A 39 3.281 0.641 -9.548 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.832 -1.718 -9.903 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.081 -1.873 -8.327 1.00 0.00 H new ATOM 0 HG LEU A 39 0.400 -0.069 -9.081 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.160 0.215 -11.527 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.746 0.801 -10.970 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.616 -0.775 -11.788 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.912 -1.714 -10.387 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.558 -2.684 -10.639 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.112 -2.493 -9.001 1.00 0.00 H new ATOM 618 N ALA A 40 1.457 1.847 -8.348 1.00 0.00 N ATOM 619 CA ALA A 40 0.534 2.682 -7.615 1.00 0.00 C ATOM 620 C ALA A 40 -0.865 2.271 -8.010 1.00 0.00 C ATOM 621 O ALA A 40 -1.753 2.131 -7.173 1.00 0.00 O ATOM 622 CB ALA A 40 0.767 4.147 -7.958 1.00 0.00 C ATOM 0 H ALA A 40 1.568 2.100 -9.330 1.00 0.00 H new ATOM 0 HA ALA A 40 0.679 2.561 -6.541 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.066 4.767 -7.400 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.787 4.425 -7.694 1.00 0.00 H new ATOM 0 HB3 ALA A 40 0.615 4.299 -9.027 1.00 0.00 H new ATOM 628 N ASP A 41 -1.031 2.041 -9.305 1.00 0.00 N ATOM 629 CA ASP A 41 -2.307 1.605 -9.838 1.00 0.00 C ATOM 630 C ASP A 41 -2.510 0.141 -9.507 1.00 0.00 C ATOM 631 O ASP A 41 -2.714 -0.663 -10.395 1.00 0.00 O ATOM 632 CB ASP A 41 -2.330 1.771 -11.366 1.00 0.00 C ATOM 633 CG ASP A 41 -3.723 2.187 -11.830 1.00 0.00 C ATOM 634 OD1 ASP A 41 -4.337 3.000 -11.165 1.00 0.00 O ATOM 635 OD2 ASP A 41 -4.160 1.688 -12.846 1.00 0.00 O ATOM 0 H ASP A 41 -0.296 2.150 -10.003 1.00 0.00 H new ATOM 0 HA ASP A 41 -3.099 2.209 -9.396 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.599 2.521 -11.669 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -2.044 0.835 -11.845 1.00 0.00 H new ATOM 640 N GLU A 42 -2.422 -0.206 -8.230 1.00 0.00 N ATOM 641 CA GLU A 42 -2.561 -1.598 -7.805 1.00 0.00 C ATOM 642 C GLU A 42 -3.557 -2.378 -8.657 1.00 0.00 C ATOM 643 O GLU A 42 -3.358 -3.568 -8.899 1.00 0.00 O ATOM 644 CB GLU A 42 -2.939 -1.638 -6.338 1.00 0.00 C ATOM 645 CG GLU A 42 -1.671 -1.366 -5.528 1.00 0.00 C ATOM 646 CD GLU A 42 -1.990 -0.591 -4.253 1.00 0.00 C ATOM 647 OE1 GLU A 42 -3.053 -0.808 -3.694 1.00 0.00 O ATOM 648 OE2 GLU A 42 -1.168 0.209 -3.844 1.00 0.00 O ATOM 0 H GLU A 42 -2.255 0.453 -7.470 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.599 -2.091 -7.946 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.702 -0.891 -6.118 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -3.360 -2.609 -6.077 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.189 -2.310 -5.273 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.963 -0.800 -6.134 1.00 0.00 H new ATOM 655 N SER A 43 -4.579 -1.709 -9.162 1.00 0.00 N ATOM 656 CA SER A 43 -5.532 -2.370 -10.042 1.00 0.00 C ATOM 657 C SER A 43 -4.781 -2.921 -11.254 1.00 0.00 C ATOM 658 O SER A 43 -5.332 -3.641 -12.086 1.00 0.00 O ATOM 659 CB SER A 43 -6.561 -1.359 -10.516 1.00 0.00 C ATOM 660 OG SER A 43 -6.979 -0.559 -9.411 1.00 0.00 O ATOM 0 H SER A 43 -4.771 -0.723 -8.983 1.00 0.00 H new ATOM 0 HA SER A 43 -6.031 -3.179 -9.509 1.00 0.00 H new ATOM 0 HB2 SER A 43 -6.135 -0.728 -11.296 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.418 -1.872 -10.953 1.00 0.00 H new ATOM 0 HG SER A 43 -7.642 0.096 -9.714 1.00 0.00 H new ATOM 666 N GLN A 44 -3.519 -2.523 -11.343 1.00 0.00 N ATOM 667 CA GLN A 44 -2.633 -2.898 -12.429 1.00 0.00 C ATOM 668 C GLN A 44 -1.501 -3.791 -11.925 1.00 0.00 C ATOM 669 O GLN A 44 -0.679 -4.258 -12.707 1.00 0.00 O ATOM 670 CB GLN A 44 -2.018 -1.631 -13.014 1.00 0.00 C ATOM 671 CG GLN A 44 -3.073 -0.826 -13.775 1.00 0.00 C ATOM 672 CD GLN A 44 -3.433 -1.503 -15.094 1.00 0.00 C ATOM 673 OE1 GLN A 44 -3.808 -2.676 -15.116 1.00 0.00 O ATOM 674 NE2 GLN A 44 -3.353 -0.826 -16.200 1.00 0.00 N ATOM 0 H GLN A 44 -3.078 -1.920 -10.649 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.208 -3.442 -13.178 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -1.594 -1.023 -12.215 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -1.199 -1.893 -13.684 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.967 -0.720 -13.161 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -2.698 0.179 -13.969 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -3.042 0.145 -16.182 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -3.601 -1.266 -17.086 1.00 0.00 H new ATOM 683 N ALA A 45 -1.445 -3.990 -10.616 1.00 0.00 N ATOM 684 CA ALA A 45 -0.387 -4.798 -10.002 1.00 0.00 C ATOM 685 C ALA A 45 -0.044 -5.989 -10.852 1.00 0.00 C ATOM 686 O ALA A 45 1.037 -6.066 -11.434 1.00 0.00 O ATOM 687 CB ALA A 45 -0.873 -5.304 -8.656 1.00 0.00 C ATOM 0 H ALA A 45 -2.118 -3.605 -9.953 1.00 0.00 H new ATOM 0 HA ALA A 45 0.499 -4.172 -9.896 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.093 -5.907 -8.191 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.109 -4.457 -8.012 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.766 -5.913 -8.797 1.00 0.00 H new ATOM 693 N GLU A 46 -0.985 -6.896 -10.919 1.00 0.00 N ATOM 694 CA GLU A 46 -0.830 -8.101 -11.697 1.00 0.00 C ATOM 695 C GLU A 46 -0.436 -7.741 -13.109 1.00 0.00 C ATOM 696 O GLU A 46 0.465 -8.342 -13.695 1.00 0.00 O ATOM 697 CB GLU A 46 -2.162 -8.829 -11.692 1.00 0.00 C ATOM 698 CG GLU A 46 -3.218 -7.940 -12.366 1.00 0.00 C ATOM 699 CD GLU A 46 -4.582 -8.599 -12.254 1.00 0.00 C ATOM 700 OE1 GLU A 46 -4.708 -9.727 -12.693 1.00 0.00 O ATOM 701 OE2 GLU A 46 -5.483 -7.972 -11.730 1.00 0.00 O ATOM 0 H GLU A 46 -1.880 -6.821 -10.436 1.00 0.00 H new ATOM 0 HA GLU A 46 -0.053 -8.739 -11.275 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -2.075 -9.778 -12.221 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -2.461 -9.060 -10.670 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -3.237 -6.958 -11.894 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -2.962 -7.785 -13.414 1.00 0.00 H new ATOM 708 N ARG A 47 -1.112 -6.738 -13.632 1.00 0.00 N ATOM 709 CA ARG A 47 -0.844 -6.256 -14.965 1.00 0.00 C ATOM 710 C ARG A 47 0.607 -5.909 -15.072 1.00 0.00 C ATOM 711 O ARG A 47 1.371 -6.529 -15.795 1.00 0.00 O ATOM 712 CB ARG A 47 -1.672 -5.011 -15.224 1.00 0.00 C ATOM 713 CG ARG A 47 -1.981 -4.907 -16.703 1.00 0.00 C ATOM 714 CD ARG A 47 -1.664 -3.487 -17.134 1.00 0.00 C ATOM 715 NE ARG A 47 -2.623 -3.058 -18.155 1.00 0.00 N ATOM 716 CZ ARG A 47 -2.265 -2.387 -19.254 1.00 0.00 C ATOM 717 NH1 ARG A 47 -1.023 -2.035 -19.458 1.00 0.00 N ATOM 718 NH2 ARG A 47 -3.178 -2.086 -20.146 1.00 0.00 N ATOM 0 H ARG A 47 -1.857 -6.239 -13.146 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.099 -7.025 -15.695 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -2.598 -5.052 -14.650 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -1.130 -4.126 -14.892 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -1.386 -5.622 -17.271 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -3.028 -5.141 -16.894 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -1.708 -2.817 -16.275 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -0.649 -3.434 -17.528 1.00 0.00 H new ATOM 0 HE ARG A 47 -3.609 -3.282 -18.021 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -0.306 -2.272 -18.772 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -0.770 -1.523 -20.303 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -4.148 -2.364 -19.997 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -2.918 -1.574 -20.989 1.00 0.00 H new ATOM 732 N VAL A 48 0.962 -4.918 -14.311 1.00 0.00 N ATOM 733 CA VAL A 48 2.308 -4.441 -14.242 1.00 0.00 C ATOM 734 C VAL A 48 3.242 -5.587 -13.941 1.00 0.00 C ATOM 735 O VAL A 48 4.108 -5.918 -14.748 1.00 0.00 O ATOM 736 CB VAL A 48 2.335 -3.398 -13.154 1.00 0.00 C ATOM 737 CG1 VAL A 48 3.727 -2.821 -13.058 1.00 0.00 C ATOM 738 CG2 VAL A 48 1.332 -2.324 -13.543 1.00 0.00 C ATOM 0 H VAL A 48 0.312 -4.410 -13.711 1.00 0.00 H new ATOM 0 HA VAL A 48 2.637 -4.007 -15.186 1.00 0.00 H new ATOM 0 HB VAL A 48 2.076 -3.820 -12.183 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.754 -2.065 -12.273 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.435 -3.616 -12.822 1.00 0.00 H new ATOM 0 HG13 VAL A 48 3.998 -2.365 -14.010 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.318 -1.545 -12.780 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.618 -1.889 -14.501 1.00 0.00 H new ATOM 0 HG23 VAL A 48 0.339 -2.767 -13.627 1.00 0.00 H new ATOM 748 N ARG A 49 3.042 -6.201 -12.792 1.00 0.00 N ATOM 749 CA ARG A 49 3.867 -7.334 -12.409 1.00 0.00 C ATOM 750 C ARG A 49 4.008 -8.276 -13.600 1.00 0.00 C ATOM 751 O ARG A 49 5.045 -8.909 -13.798 1.00 0.00 O ATOM 752 CB ARG A 49 3.246 -8.092 -11.225 1.00 0.00 C ATOM 753 CG ARG A 49 4.184 -8.063 -10.030 1.00 0.00 C ATOM 754 CD ARG A 49 3.754 -9.162 -9.065 1.00 0.00 C ATOM 755 NE ARG A 49 4.475 -10.397 -9.341 1.00 0.00 N ATOM 756 CZ ARG A 49 5.729 -10.579 -8.939 1.00 0.00 C ATOM 757 NH1 ARG A 49 6.329 -9.666 -8.230 1.00 0.00 N ATOM 758 NH2 ARG A 49 6.343 -11.680 -9.244 1.00 0.00 N ATOM 0 H ARG A 49 2.326 -5.941 -12.114 1.00 0.00 H new ATOM 0 HA ARG A 49 4.846 -6.965 -12.104 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.290 -7.641 -10.957 1.00 0.00 H new ATOM 0 HB3 ARG A 49 3.043 -9.124 -11.511 1.00 0.00 H new ATOM 0 HG2 ARG A 49 5.214 -8.219 -10.351 1.00 0.00 H new ATOM 0 HG3 ARG A 49 4.147 -7.090 -9.540 1.00 0.00 H new ATOM 0 HD2 ARG A 49 3.942 -8.846 -8.039 1.00 0.00 H new ATOM 0 HD3 ARG A 49 2.681 -9.333 -9.155 1.00 0.00 H new ATOM 0 HE ARG A 49 4.006 -11.142 -9.856 1.00 0.00 H new ATOM 0 HH11 ARG A 49 5.837 -8.808 -7.981 1.00 0.00 H new ATOM 0 HH12 ARG A 49 7.291 -9.809 -7.923 1.00 0.00 H new ATOM 0 HH21 ARG A 49 5.864 -12.397 -9.788 1.00 0.00 H new ATOM 0 HH22 ARG A 49 7.305 -11.828 -8.940 1.00 0.00 H new ATOM 772 N ALA A 50 2.952 -8.345 -14.405 1.00 0.00 N ATOM 773 CA ALA A 50 2.957 -9.186 -15.593 1.00 0.00 C ATOM 774 C ALA A 50 3.642 -8.449 -16.732 1.00 0.00 C ATOM 775 O ALA A 50 4.457 -9.023 -17.457 1.00 0.00 O ATOM 776 CB ALA A 50 1.526 -9.542 -15.995 1.00 0.00 C ATOM 0 H ALA A 50 2.085 -7.829 -14.255 1.00 0.00 H new ATOM 0 HA ALA A 50 3.499 -10.106 -15.375 1.00 0.00 H new ATOM 0 HB1 ALA A 50 1.544 -10.171 -16.885 1.00 0.00 H new ATOM 0 HB2 ALA A 50 1.042 -10.080 -15.180 1.00 0.00 H new ATOM 0 HB3 ALA A 50 0.970 -8.629 -16.207 1.00 0.00 H new ATOM 782 N GLU A 51 3.315 -7.167 -16.870 1.00 0.00 N ATOM 783 CA GLU A 51 3.912 -6.342 -17.902 1.00 0.00 C ATOM 784 C GLU A 51 5.392 -6.594 -17.934 1.00 0.00 C ATOM 785 O GLU A 51 5.950 -6.839 -18.980 1.00 0.00 O ATOM 786 CB GLU A 51 3.656 -4.866 -17.623 1.00 0.00 C ATOM 787 CG GLU A 51 2.177 -4.549 -17.879 1.00 0.00 C ATOM 788 CD GLU A 51 2.036 -3.332 -18.784 1.00 0.00 C ATOM 789 OE1 GLU A 51 2.854 -3.176 -19.669 1.00 0.00 O ATOM 790 OE2 GLU A 51 1.106 -2.574 -18.580 1.00 0.00 O ATOM 0 H GLU A 51 2.640 -6.682 -16.278 1.00 0.00 H new ATOM 0 HA GLU A 51 3.466 -6.597 -18.863 1.00 0.00 H new ATOM 0 HB2 GLU A 51 3.917 -4.629 -16.592 1.00 0.00 H new ATOM 0 HB3 GLU A 51 4.288 -4.249 -18.262 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.690 -5.409 -18.339 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.670 -4.365 -16.932 1.00 0.00 H new ATOM 797 N LEU A 52 6.020 -6.560 -16.774 1.00 0.00 N ATOM 798 CA LEU A 52 7.445 -6.817 -16.704 1.00 0.00 C ATOM 799 C LEU A 52 7.791 -7.965 -17.645 1.00 0.00 C ATOM 800 O LEU A 52 8.427 -7.763 -18.678 1.00 0.00 O ATOM 801 CB LEU A 52 7.838 -7.168 -15.273 1.00 0.00 C ATOM 802 CG LEU A 52 7.966 -5.920 -14.384 1.00 0.00 C ATOM 803 CD1 LEU A 52 9.276 -5.210 -14.683 1.00 0.00 C ATOM 804 CD2 LEU A 52 6.809 -4.943 -14.607 1.00 0.00 C ATOM 0 H LEU A 52 5.573 -6.360 -15.879 1.00 0.00 H new ATOM 0 HA LEU A 52 7.996 -5.926 -17.005 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.093 -7.840 -14.848 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.786 -7.706 -15.280 1.00 0.00 H new ATOM 0 HG LEU A 52 7.940 -6.251 -13.346 1.00 0.00 H new ATOM 0 HD11 LEU A 52 9.363 -4.326 -14.051 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.109 -5.884 -14.482 1.00 0.00 H new ATOM 0 HD13 LEU A 52 9.297 -4.910 -15.731 1.00 0.00 H new ATOM 0 HD21 LEU A 52 6.936 -4.075 -13.961 1.00 0.00 H new ATOM 0 HD22 LEU A 52 6.800 -4.622 -15.649 1.00 0.00 H new ATOM 0 HD23 LEU A 52 5.866 -5.436 -14.371 1.00 0.00 H new ATOM 816 N ALA A 53 7.348 -9.165 -17.302 1.00 0.00 N ATOM 817 CA ALA A 53 7.613 -10.330 -18.143 1.00 0.00 C ATOM 818 C ALA A 53 7.246 -10.052 -19.593 1.00 0.00 C ATOM 819 O ALA A 53 7.725 -10.731 -20.488 1.00 0.00 O ATOM 820 CB ALA A 53 6.827 -11.541 -17.657 1.00 0.00 C ATOM 0 H ALA A 53 6.809 -9.360 -16.458 1.00 0.00 H new ATOM 0 HA ALA A 53 8.680 -10.541 -18.077 1.00 0.00 H new ATOM 0 HB1 ALA A 53 7.041 -12.395 -18.299 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.116 -11.775 -16.633 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.760 -11.320 -17.691 1.00 0.00 H new ATOM 826 N ARG A 54 6.408 -9.055 -19.821 1.00 0.00 N ATOM 827 CA ARG A 54 6.018 -8.704 -21.181 1.00 0.00 C ATOM 828 C ARG A 54 6.938 -7.606 -21.682 1.00 0.00 C ATOM 829 O ARG A 54 7.663 -7.770 -22.650 1.00 0.00 O ATOM 830 CB ARG A 54 4.564 -8.215 -21.214 1.00 0.00 C ATOM 831 CG ARG A 54 3.685 -9.101 -20.313 1.00 0.00 C ATOM 832 CD ARG A 54 2.624 -9.819 -21.158 1.00 0.00 C ATOM 833 NE ARG A 54 3.111 -10.051 -22.521 1.00 0.00 N ATOM 834 CZ ARG A 54 4.213 -10.769 -22.755 1.00 0.00 C ATOM 835 NH1 ARG A 54 4.828 -11.354 -21.763 1.00 0.00 N ATOM 836 NH2 ARG A 54 4.668 -10.901 -23.966 1.00 0.00 N ATOM 0 H ARG A 54 5.987 -8.478 -19.093 1.00 0.00 H new ATOM 0 HA ARG A 54 6.099 -9.584 -21.819 1.00 0.00 H new ATOM 0 HB2 ARG A 54 4.513 -7.179 -20.879 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.188 -8.238 -22.237 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.304 -9.832 -19.793 1.00 0.00 H new ATOM 0 HG3 ARG A 54 3.202 -8.491 -19.549 1.00 0.00 H new ATOM 0 HD2 ARG A 54 2.365 -10.770 -20.693 1.00 0.00 H new ATOM 0 HD3 ARG A 54 1.713 -9.222 -21.190 1.00 0.00 H new ATOM 0 HE ARG A 54 2.597 -9.655 -23.308 1.00 0.00 H new ATOM 0 HH11 ARG A 54 4.467 -11.262 -20.814 1.00 0.00 H new ATOM 0 HH12 ARG A 54 5.670 -11.903 -21.937 1.00 0.00 H new ATOM 0 HH21 ARG A 54 4.183 -10.455 -24.745 1.00 0.00 H new ATOM 0 HH22 ARG A 54 5.510 -11.451 -24.137 1.00 0.00 H new ATOM 850 N PHE A 55 6.905 -6.507 -20.973 1.00 0.00 N ATOM 851 CA PHE A 55 7.720 -5.351 -21.264 1.00 0.00 C ATOM 852 C PHE A 55 9.183 -5.760 -21.418 1.00 0.00 C ATOM 853 O PHE A 55 9.953 -5.125 -22.138 1.00 0.00 O ATOM 854 CB PHE A 55 7.496 -4.350 -20.126 1.00 0.00 C ATOM 855 CG PHE A 55 8.769 -3.863 -19.493 1.00 0.00 C ATOM 856 CD1 PHE A 55 9.779 -3.313 -20.269 1.00 0.00 C ATOM 857 CD2 PHE A 55 8.913 -3.946 -18.114 1.00 0.00 C ATOM 858 CE1 PHE A 55 10.956 -2.851 -19.668 1.00 0.00 C ATOM 859 CE2 PHE A 55 10.078 -3.489 -17.508 1.00 0.00 C ATOM 860 CZ PHE A 55 11.107 -2.941 -18.279 1.00 0.00 C ATOM 0 H PHE A 55 6.300 -6.386 -20.161 1.00 0.00 H new ATOM 0 HA PHE A 55 7.442 -4.886 -22.210 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.941 -3.494 -20.510 1.00 0.00 H new ATOM 0 HB3 PHE A 55 6.875 -4.816 -19.361 1.00 0.00 H new ATOM 0 HD1 PHE A 55 9.657 -3.241 -21.340 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.120 -4.365 -17.513 1.00 0.00 H new ATOM 0 HE1 PHE A 55 11.744 -2.427 -20.273 1.00 0.00 H new ATOM 0 HE2 PHE A 55 10.188 -3.558 -16.436 1.00 0.00 H new ATOM 0 HZ PHE A 55 12.012 -2.589 -17.807 1.00 0.00 H new ATOM 870 N LEU A 56 9.554 -6.828 -20.740 1.00 0.00 N ATOM 871 CA LEU A 56 10.921 -7.327 -20.797 1.00 0.00 C ATOM 872 C LEU A 56 11.205 -7.988 -22.136 1.00 0.00 C ATOM 873 O LEU A 56 12.145 -7.610 -22.836 1.00 0.00 O ATOM 874 CB LEU A 56 11.132 -8.344 -19.683 1.00 0.00 C ATOM 875 CG LEU A 56 11.394 -7.643 -18.353 1.00 0.00 C ATOM 876 CD1 LEU A 56 10.859 -6.205 -18.386 1.00 0.00 C ATOM 877 CD2 LEU A 56 10.688 -8.428 -17.253 1.00 0.00 C ATOM 0 H LEU A 56 8.930 -7.370 -20.142 1.00 0.00 H new ATOM 0 HA LEU A 56 11.601 -6.484 -20.675 1.00 0.00 H new ATOM 0 HB2 LEU A 56 10.253 -8.983 -19.596 1.00 0.00 H new ATOM 0 HB3 LEU A 56 11.973 -8.992 -19.930 1.00 0.00 H new ATOM 0 HG LEU A 56 12.467 -7.602 -18.166 1.00 0.00 H new ATOM 0 HD11 LEU A 56 11.055 -5.722 -17.429 1.00 0.00 H new ATOM 0 HD12 LEU A 56 11.356 -5.650 -19.181 1.00 0.00 H new ATOM 0 HD13 LEU A 56 9.785 -6.221 -18.571 1.00 0.00 H new ATOM 0 HD21 LEU A 56 10.862 -7.944 -16.292 1.00 0.00 H new ATOM 0 HD22 LEU A 56 9.618 -8.457 -17.456 1.00 0.00 H new ATOM 0 HD23 LEU A 56 11.079 -9.445 -17.223 1.00 0.00 H new ATOM 889 N GLU A 57 10.398 -8.981 -22.479 1.00 0.00 N ATOM 890 CA GLU A 57 10.585 -9.694 -23.737 1.00 0.00 C ATOM 891 C GLU A 57 9.823 -9.036 -24.860 1.00 0.00 C ATOM 892 O GLU A 57 10.019 -9.380 -26.027 1.00 0.00 O ATOM 893 CB GLU A 57 10.073 -11.137 -23.647 1.00 0.00 C ATOM 894 CG GLU A 57 8.899 -11.246 -22.668 1.00 0.00 C ATOM 895 CD GLU A 57 7.851 -12.199 -23.231 1.00 0.00 C ATOM 896 OE1 GLU A 57 6.974 -11.740 -23.940 1.00 0.00 O ATOM 897 OE2 GLU A 57 7.941 -13.378 -22.958 1.00 0.00 O ATOM 0 H GLU A 57 9.616 -9.310 -21.913 1.00 0.00 H new ATOM 0 HA GLU A 57 11.657 -9.677 -23.933 1.00 0.00 H new ATOM 0 HB2 GLU A 57 9.760 -11.477 -24.634 1.00 0.00 H new ATOM 0 HB3 GLU A 57 10.881 -11.794 -23.325 1.00 0.00 H new ATOM 0 HG2 GLU A 57 9.251 -11.606 -21.701 1.00 0.00 H new ATOM 0 HG3 GLU A 57 8.459 -10.263 -22.501 1.00 0.00 H new ATOM 904 N ASN A 58 8.905 -8.157 -24.522 1.00 0.00 N ATOM 905 CA ASN A 58 8.085 -7.566 -25.557 1.00 0.00 C ATOM 906 C ASN A 58 7.540 -6.191 -25.194 1.00 0.00 C ATOM 907 O ASN A 58 6.326 -5.990 -25.175 1.00 0.00 O ATOM 908 CB ASN A 58 6.923 -8.517 -25.825 1.00 0.00 C ATOM 909 CG ASN A 58 7.325 -9.561 -26.850 1.00 0.00 C ATOM 910 OD1 ASN A 58 7.574 -9.231 -28.010 1.00 0.00 O ATOM 911 ND2 ASN A 58 7.425 -10.805 -26.491 1.00 0.00 N ATOM 0 H ASN A 58 8.711 -7.843 -23.571 1.00 0.00 H new ATOM 0 HA ASN A 58 8.711 -7.420 -26.438 1.00 0.00 H new ATOM 0 HB2 ASN A 58 6.621 -9.004 -24.898 1.00 0.00 H new ATOM 0 HB3 ASN A 58 6.061 -7.956 -26.185 1.00 0.00 H new ATOM 0 HD21 ASN A 58 7.710 -11.510 -27.170 1.00 0.00 H new ATOM 0 HD22 ASN A 58 7.218 -11.077 -25.530 1.00 0.00 H new ATOM 918 N PRO A 59 8.394 -5.235 -24.962 1.00 0.00 N ATOM 919 CA PRO A 59 7.960 -3.845 -24.665 1.00 0.00 C ATOM 920 C PRO A 59 7.239 -3.257 -25.869 1.00 0.00 C ATOM 921 O PRO A 59 6.706 -4.000 -26.696 1.00 0.00 O ATOM 922 CB PRO A 59 9.264 -3.085 -24.389 1.00 0.00 C ATOM 923 CG PRO A 59 10.358 -3.932 -24.959 1.00 0.00 C ATOM 924 CD PRO A 59 9.853 -5.373 -24.942 1.00 0.00 C ATOM 0 HA PRO A 59 7.268 -3.790 -23.825 1.00 0.00 H new ATOM 0 HB2 PRO A 59 9.249 -2.100 -24.855 1.00 0.00 H new ATOM 0 HB3 PRO A 59 9.407 -2.929 -23.320 1.00 0.00 H new ATOM 0 HG2 PRO A 59 10.600 -3.619 -25.975 1.00 0.00 H new ATOM 0 HG3 PRO A 59 11.270 -3.835 -24.369 1.00 0.00 H new ATOM 0 HD2 PRO A 59 10.213 -5.933 -25.805 1.00 0.00 H new ATOM 0 HD3 PRO A 59 10.192 -5.905 -24.053 1.00 0.00 H new ATOM 932 N ALA A 60 7.240 -1.934 -25.986 1.00 0.00 N ATOM 933 CA ALA A 60 6.589 -1.292 -27.117 1.00 0.00 C ATOM 934 C ALA A 60 5.079 -1.479 -27.007 1.00 0.00 C ATOM 935 O ALA A 60 4.316 -0.507 -26.981 1.00 0.00 O ATOM 936 CB ALA A 60 7.116 -1.908 -28.416 1.00 0.00 C ATOM 0 H ALA A 60 7.677 -1.295 -25.322 1.00 0.00 H new ATOM 0 HA ALA A 60 6.808 -0.224 -27.119 1.00 0.00 H new ATOM 0 HB1 ALA A 60 6.632 -1.431 -29.268 1.00 0.00 H new ATOM 0 HB2 ALA A 60 8.194 -1.756 -28.480 1.00 0.00 H new ATOM 0 HB3 ALA A 60 6.899 -2.976 -28.427 1.00 0.00 H new ATOM 942 N ASP A 61 4.668 -2.732 -26.906 1.00 0.00 N ATOM 943 CA ASP A 61 3.262 -3.069 -26.753 1.00 0.00 C ATOM 944 C ASP A 61 3.090 -3.835 -25.450 1.00 0.00 C ATOM 945 O ASP A 61 4.004 -3.875 -24.627 1.00 0.00 O ATOM 946 CB ASP A 61 2.781 -3.933 -27.929 1.00 0.00 C ATOM 947 CG ASP A 61 1.309 -3.665 -28.208 1.00 0.00 C ATOM 948 OD1 ASP A 61 0.530 -3.685 -27.272 1.00 0.00 O ATOM 949 OD2 ASP A 61 0.977 -3.435 -29.355 1.00 0.00 O ATOM 0 H ASP A 61 5.293 -3.538 -26.927 1.00 0.00 H new ATOM 0 HA ASP A 61 2.669 -2.155 -26.738 1.00 0.00 H new ATOM 0 HB2 ASP A 61 3.373 -3.714 -28.817 1.00 0.00 H new ATOM 0 HB3 ASP A 61 2.929 -4.988 -27.700 1.00 0.00 H new ATOM 954 N LEU A 62 1.930 -4.451 -25.263 1.00 0.00 N ATOM 955 CA LEU A 62 1.684 -5.217 -24.051 1.00 0.00 C ATOM 956 C LEU A 62 1.482 -6.696 -24.384 1.00 0.00 C ATOM 957 O LEU A 62 0.564 -7.344 -23.867 1.00 0.00 O ATOM 958 CB LEU A 62 0.454 -4.662 -23.321 1.00 0.00 C ATOM 959 CG LEU A 62 0.698 -4.645 -21.809 1.00 0.00 C ATOM 960 CD1 LEU A 62 -0.620 -4.375 -21.090 1.00 0.00 C ATOM 961 CD2 LEU A 62 1.256 -5.995 -21.343 1.00 0.00 C ATOM 0 H LEU A 62 1.155 -4.436 -25.926 1.00 0.00 H new ATOM 0 HA LEU A 62 2.552 -5.128 -23.398 1.00 0.00 H new ATOM 0 HB2 LEU A 62 0.238 -3.653 -23.673 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.419 -5.273 -23.549 1.00 0.00 H new ATOM 0 HG LEU A 62 1.420 -3.862 -21.577 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.451 -4.362 -20.013 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.016 -3.410 -21.407 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -1.336 -5.160 -21.336 1.00 0.00 H new ATOM 0 HD21 LEU A 62 1.424 -5.967 -20.266 1.00 0.00 H new ATOM 0 HD22 LEU A 62 0.542 -6.785 -21.578 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.199 -6.194 -21.852 1.00 0.00 H new ATOM 973 N ASP A 63 2.348 -7.223 -25.243 1.00 0.00 N ATOM 974 CA ASP A 63 2.277 -8.625 -25.643 1.00 0.00 C ATOM 975 C ASP A 63 3.507 -8.996 -26.458 1.00 0.00 C ATOM 976 O ASP A 63 3.885 -8.214 -27.312 1.00 0.00 O ATOM 977 CB ASP A 63 1.018 -8.894 -26.466 1.00 0.00 C ATOM 978 CG ASP A 63 0.723 -10.389 -26.512 1.00 0.00 C ATOM 979 OD1 ASP A 63 0.856 -11.039 -25.490 1.00 0.00 O ATOM 980 OD2 ASP A 63 0.358 -10.867 -27.570 1.00 0.00 O ATOM 0 H ASP A 63 3.109 -6.700 -25.677 1.00 0.00 H new ATOM 0 HA ASP A 63 2.240 -9.235 -24.740 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.171 -8.363 -26.031 1.00 0.00 H new ATOM 0 HB3 ASP A 63 1.149 -8.511 -27.478 1.00 0.00 H new TER 985 ASP A 63