USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 327 hydrogens (2 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.307 K(o=-0.31,f=-2.7!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00324) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.245 K(o=-0.24,f=-2) USER MOD Single : A 28 ASN : amide:sc= -0.194 X(o=-0.19,f=-0.0015) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 16.738 16.357 -7.730 1.00 0.00 N ATOM 2 CA PRO A 1 15.438 16.346 -8.436 1.00 0.00 C ATOM 3 C PRO A 1 14.974 14.923 -8.739 1.00 0.00 C ATOM 4 O PRO A 1 15.715 13.961 -8.531 1.00 0.00 O ATOM 5 CB PRO A 1 15.623 17.135 -9.728 1.00 0.00 C ATOM 6 CG PRO A 1 16.928 17.844 -9.547 1.00 0.00 C ATOM 7 CD PRO A 1 17.746 17.017 -8.580 1.00 0.00 C ATOM 0 H2 PRO A 1 17.029 15.403 -7.515 1.00 0.00 H new ATOM 0 H3 PRO A 1 16.651 16.850 -6.841 1.00 0.00 H new ATOM 0 HA PRO A 1 14.669 16.796 -7.808 1.00 0.00 H new ATOM 0 HB2 PRO A 1 15.646 16.476 -10.596 1.00 0.00 H new ATOM 0 HB3 PRO A 1 14.806 17.840 -9.884 1.00 0.00 H new ATOM 0 HG2 PRO A 1 17.446 17.949 -10.500 1.00 0.00 H new ATOM 0 HG3 PRO A 1 16.770 18.850 -9.158 1.00 0.00 H new ATOM 0 HD2 PRO A 1 18.365 16.288 -9.103 1.00 0.00 H new ATOM 0 HD3 PRO A 1 18.418 17.641 -7.991 1.00 0.00 H new ATOM 15 N ASP A 2 13.746 14.797 -9.229 1.00 0.00 N ATOM 16 CA ASP A 2 13.185 13.492 -9.559 1.00 0.00 C ATOM 17 C ASP A 2 13.839 12.919 -10.811 1.00 0.00 C ATOM 18 O ASP A 2 14.217 11.748 -10.846 1.00 0.00 O ATOM 19 CB ASP A 2 11.673 13.601 -9.761 1.00 0.00 C ATOM 20 CG ASP A 2 10.927 12.399 -9.213 1.00 0.00 C ATOM 21 OD1 ASP A 2 11.010 12.158 -7.991 1.00 0.00 O ATOM 22 OD2 ASP A 2 10.262 11.700 -10.005 1.00 0.00 O ATOM 0 H ASP A 2 13.120 15.582 -9.407 1.00 0.00 H new ATOM 0 HA ASP A 2 13.385 12.817 -8.727 1.00 0.00 H new ATOM 0 HB2 ASP A 2 11.308 14.505 -9.273 1.00 0.00 H new ATOM 0 HB3 ASP A 2 11.458 13.704 -10.825 1.00 0.00 H new ATOM 27 N LYS A 3 13.967 13.752 -11.839 1.00 0.00 N ATOM 28 CA LYS A 3 14.573 13.328 -13.096 1.00 0.00 C ATOM 29 C LYS A 3 13.794 12.169 -13.710 1.00 0.00 C ATOM 30 O LYS A 3 14.374 11.278 -14.330 1.00 0.00 O ATOM 31 CB LYS A 3 16.031 12.916 -12.870 1.00 0.00 C ATOM 32 CG LYS A 3 16.874 12.946 -14.135 1.00 0.00 C ATOM 33 CD LYS A 3 18.312 13.337 -13.835 1.00 0.00 C ATOM 34 CE LYS A 3 19.046 13.760 -15.097 1.00 0.00 C ATOM 35 NZ LYS A 3 19.248 12.619 -16.032 1.00 0.00 N ATOM 0 H LYS A 3 13.659 14.724 -11.826 1.00 0.00 H new ATOM 0 HA LYS A 3 14.544 14.170 -13.788 1.00 0.00 H new ATOM 0 HB2 LYS A 3 16.477 13.580 -12.130 1.00 0.00 H new ATOM 0 HB3 LYS A 3 16.055 11.910 -12.451 1.00 0.00 H new ATOM 0 HG2 LYS A 3 16.854 11.965 -14.611 1.00 0.00 H new ATOM 0 HG3 LYS A 3 16.444 13.653 -14.844 1.00 0.00 H new ATOM 0 HD2 LYS A 3 18.326 14.154 -13.113 1.00 0.00 H new ATOM 0 HD3 LYS A 3 18.831 12.496 -13.375 1.00 0.00 H new ATOM 0 HE2 LYS A 3 18.481 14.545 -15.599 1.00 0.00 H new ATOM 0 HE3 LYS A 3 20.013 14.185 -14.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 19.752 12.950 -16.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 19.809 11.880 -15.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 18.324 12.229 -16.309 1.00 0.00 H new ATOM 49 N ASP A 4 12.478 12.188 -13.532 1.00 0.00 N ATOM 50 CA ASP A 4 11.618 11.138 -14.067 1.00 0.00 C ATOM 51 C ASP A 4 10.217 11.671 -14.350 1.00 0.00 C ATOM 52 O ASP A 4 9.226 10.961 -14.181 1.00 0.00 O ATOM 53 CB ASP A 4 11.542 9.967 -13.084 1.00 0.00 C ATOM 54 CG ASP A 4 11.564 8.623 -13.785 1.00 0.00 C ATOM 55 OD1 ASP A 4 12.375 8.454 -14.719 1.00 0.00 O ATOM 56 OD2 ASP A 4 10.772 7.738 -13.399 1.00 0.00 O ATOM 0 H ASP A 4 11.983 12.919 -13.021 1.00 0.00 H new ATOM 0 HA ASP A 4 12.050 10.791 -15.006 1.00 0.00 H new ATOM 0 HB2 ASP A 4 12.379 10.025 -12.388 1.00 0.00 H new ATOM 0 HB3 ASP A 4 10.630 10.051 -12.493 1.00 0.00 H new ATOM 61 N PHE A 5 10.141 12.925 -14.783 1.00 0.00 N ATOM 62 CA PHE A 5 8.862 13.554 -15.090 1.00 0.00 C ATOM 63 C PHE A 5 8.010 13.692 -13.833 1.00 0.00 C ATOM 64 O PHE A 5 7.311 12.758 -13.438 1.00 0.00 O ATOM 65 CB PHE A 5 8.108 12.742 -16.148 1.00 0.00 C ATOM 66 CG PHE A 5 8.250 13.291 -17.540 1.00 0.00 C ATOM 67 CD1 PHE A 5 9.490 13.677 -18.021 1.00 0.00 C ATOM 68 CD2 PHE A 5 7.144 13.420 -18.365 1.00 0.00 C ATOM 69 CE1 PHE A 5 9.625 14.182 -19.301 1.00 0.00 C ATOM 70 CE2 PHE A 5 7.273 13.925 -19.645 1.00 0.00 C ATOM 71 CZ PHE A 5 8.514 14.307 -20.114 1.00 0.00 C ATOM 0 H PHE A 5 10.952 13.526 -14.929 1.00 0.00 H new ATOM 0 HA PHE A 5 9.061 14.551 -15.484 1.00 0.00 H new ATOM 0 HB2 PHE A 5 8.471 11.714 -16.133 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.051 12.710 -15.885 1.00 0.00 H new ATOM 0 HD1 PHE A 5 10.361 13.583 -17.389 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.171 13.123 -18.004 1.00 0.00 H new ATOM 0 HE1 PHE A 5 10.597 14.479 -19.665 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.403 14.021 -20.278 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.617 14.703 -21.114 1.00 0.00 H new ATOM 81 N ILE A 6 8.072 14.863 -13.208 1.00 0.00 N ATOM 82 CA ILE A 6 7.307 15.124 -11.995 1.00 0.00 C ATOM 83 C ILE A 6 5.899 15.612 -12.326 1.00 0.00 C ATOM 84 O ILE A 6 5.455 16.649 -11.830 1.00 0.00 O ATOM 85 CB ILE A 6 8.007 16.168 -11.105 1.00 0.00 C ATOM 86 CG1 ILE A 6 9.480 15.802 -10.912 1.00 0.00 C ATOM 87 CG2 ILE A 6 7.302 16.275 -9.759 1.00 0.00 C ATOM 88 CD1 ILE A 6 10.300 16.912 -10.293 1.00 0.00 C ATOM 0 H ILE A 6 8.645 15.647 -13.522 1.00 0.00 H new ATOM 0 HA ILE A 6 7.241 14.181 -11.452 1.00 0.00 H new ATOM 0 HB ILE A 6 7.955 17.138 -11.600 1.00 0.00 H new ATOM 0 HG12 ILE A 6 9.547 14.916 -10.281 1.00 0.00 H new ATOM 0 HG13 ILE A 6 9.910 15.538 -11.878 1.00 0.00 H new ATOM 0 HG21 ILE A 6 7.808 17.017 -9.141 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.266 16.577 -9.914 1.00 0.00 H new ATOM 0 HG23 ILE A 6 7.326 15.307 -9.258 1.00 0.00 H new ATOM 0 HD11 ILE A 6 11.334 16.584 -10.185 1.00 0.00 H new ATOM 0 HD12 ILE A 6 10.264 17.792 -10.935 1.00 0.00 H new ATOM 0 HD13 ILE A 6 9.894 17.161 -9.312 1.00 0.00 H new ATOM 100 N VAL A 7 5.198 14.858 -13.167 1.00 0.00 N ATOM 101 CA VAL A 7 3.850 15.203 -13.565 1.00 0.00 C ATOM 102 C VAL A 7 2.825 14.531 -12.655 1.00 0.00 C ATOM 103 O VAL A 7 1.951 13.797 -13.117 1.00 0.00 O ATOM 104 CB VAL A 7 3.569 14.808 -15.030 1.00 0.00 C ATOM 105 CG1 VAL A 7 3.906 15.957 -15.967 1.00 0.00 C ATOM 106 CG2 VAL A 7 4.334 13.550 -15.422 1.00 0.00 C ATOM 0 H VAL A 7 5.551 13.998 -13.586 1.00 0.00 H new ATOM 0 HA VAL A 7 3.760 16.285 -13.474 1.00 0.00 H new ATOM 0 HB VAL A 7 2.505 14.589 -15.119 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.701 15.660 -16.996 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.298 16.825 -15.712 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.961 16.211 -15.866 1.00 0.00 H new ATOM 0 HG21 VAL A 7 4.114 13.299 -16.460 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.404 13.725 -15.310 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.032 12.725 -14.777 1.00 0.00 H new ATOM 116 N ASN A 8 2.945 14.786 -11.356 1.00 0.00 N ATOM 117 CA ASN A 8 2.035 14.206 -10.372 1.00 0.00 C ATOM 118 C ASN A 8 2.208 12.690 -10.300 1.00 0.00 C ATOM 119 O ASN A 8 2.838 12.087 -11.169 1.00 0.00 O ATOM 120 CB ASN A 8 0.583 14.554 -10.713 1.00 0.00 C ATOM 121 CG ASN A 8 0.048 15.691 -9.865 1.00 0.00 C ATOM 122 OD1 ASN A 8 0.635 16.049 -8.845 1.00 0.00 O ATOM 123 ND2 ASN A 8 -1.073 16.267 -10.285 1.00 0.00 N ATOM 0 H ASN A 8 3.664 15.391 -10.959 1.00 0.00 H new ATOM 0 HA ASN A 8 2.278 14.629 -9.397 1.00 0.00 H new ATOM 0 HB2 ASN A 8 0.515 14.826 -11.766 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -0.042 13.673 -10.571 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -1.480 17.038 -9.755 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -1.527 15.938 -11.137 1.00 0.00 H new ATOM 130 N PRO A 9 1.652 12.052 -9.254 1.00 0.00 N ATOM 131 CA PRO A 9 1.752 10.603 -9.068 1.00 0.00 C ATOM 132 C PRO A 9 0.739 9.827 -9.907 1.00 0.00 C ATOM 133 O PRO A 9 0.044 8.948 -9.398 1.00 0.00 O ATOM 134 CB PRO A 9 1.453 10.435 -7.581 1.00 0.00 C ATOM 135 CG PRO A 9 0.518 11.549 -7.260 1.00 0.00 C ATOM 136 CD PRO A 9 0.890 12.696 -8.165 1.00 0.00 C ATOM 0 HA PRO A 9 2.722 10.215 -9.380 1.00 0.00 H new ATOM 0 HB2 PRO A 9 1.001 9.465 -7.374 1.00 0.00 H new ATOM 0 HB3 PRO A 9 2.363 10.496 -6.984 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.516 11.246 -7.423 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.604 11.838 -6.213 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.006 13.209 -8.544 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.491 13.440 -7.642 1.00 0.00 H new ATOM 144 N SER A 10 0.660 10.154 -11.195 1.00 0.00 N ATOM 145 CA SER A 10 -0.267 9.484 -12.102 1.00 0.00 C ATOM 146 C SER A 10 -1.683 9.477 -11.536 1.00 0.00 C ATOM 147 O SER A 10 -2.411 8.493 -11.663 1.00 0.00 O ATOM 148 CB SER A 10 0.195 8.051 -12.368 1.00 0.00 C ATOM 149 OG SER A 10 -0.197 7.619 -13.659 1.00 0.00 O ATOM 0 H SER A 10 1.227 10.879 -11.634 1.00 0.00 H new ATOM 0 HA SER A 10 -0.277 10.038 -13.041 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.279 7.992 -12.275 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.226 7.385 -11.615 1.00 0.00 H new ATOM 0 HG SER A 10 0.112 6.700 -13.804 1.00 0.00 H new ATOM 155 N ASP A 11 -2.066 10.584 -10.908 1.00 0.00 N ATOM 156 CA ASP A 11 -3.394 10.708 -10.319 1.00 0.00 C ATOM 157 C ASP A 11 -3.624 9.628 -9.264 1.00 0.00 C ATOM 158 O ASP A 11 -4.549 8.823 -9.371 1.00 0.00 O ATOM 159 CB ASP A 11 -4.468 10.617 -11.406 1.00 0.00 C ATOM 160 CG ASP A 11 -4.442 11.806 -12.345 1.00 0.00 C ATOM 161 OD1 ASP A 11 -4.371 12.951 -11.851 1.00 0.00 O ATOM 162 OD2 ASP A 11 -4.493 11.594 -13.576 1.00 0.00 O ATOM 0 H ASP A 11 -1.475 11.408 -10.794 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.461 11.682 -9.835 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -4.324 9.701 -11.980 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -5.450 10.549 -10.938 1.00 0.00 H new ATOM 167 N LEU A 12 -2.772 9.620 -8.243 1.00 0.00 N ATOM 168 CA LEU A 12 -2.875 8.646 -7.166 1.00 0.00 C ATOM 169 C LEU A 12 -3.875 9.108 -6.113 1.00 0.00 C ATOM 170 O LEU A 12 -3.503 9.745 -5.127 1.00 0.00 O ATOM 171 CB LEU A 12 -1.505 8.426 -6.527 1.00 0.00 C ATOM 172 CG LEU A 12 -1.390 7.183 -5.645 1.00 0.00 C ATOM 173 CD1 LEU A 12 -0.009 6.562 -5.780 1.00 0.00 C ATOM 174 CD2 LEU A 12 -1.684 7.535 -4.193 1.00 0.00 C ATOM 0 H LEU A 12 -2.001 10.280 -8.141 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.229 7.704 -7.586 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.759 8.360 -7.319 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.257 9.302 -5.927 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.127 6.451 -5.976 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.056 5.678 -5.146 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.162 6.277 -6.818 1.00 0.00 H new ATOM 0 HD13 LEU A 12 0.747 7.285 -5.473 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.598 6.640 -3.577 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.970 8.283 -3.848 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.695 7.935 -4.113 1.00 0.00 H new ATOM 186 N VAL A 13 -5.144 8.788 -6.332 1.00 0.00 N ATOM 187 CA VAL A 13 -6.201 9.173 -5.409 1.00 0.00 C ATOM 188 C VAL A 13 -7.393 8.227 -5.516 1.00 0.00 C ATOM 189 O VAL A 13 -8.346 8.492 -6.248 1.00 0.00 O ATOM 190 CB VAL A 13 -6.665 10.616 -5.681 1.00 0.00 C ATOM 191 CG1 VAL A 13 -7.110 10.764 -7.127 1.00 0.00 C ATOM 192 CG2 VAL A 13 -7.776 11.019 -4.722 1.00 0.00 C ATOM 0 H VAL A 13 -5.466 8.261 -7.144 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.793 9.113 -4.400 1.00 0.00 H new ATOM 0 HB VAL A 13 -5.823 11.287 -5.512 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -7.435 11.789 -7.304 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.278 10.527 -7.790 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.937 10.082 -7.325 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -8.087 12.042 -4.934 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -8.626 10.348 -4.847 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.412 10.956 -3.696 1.00 0.00 H new ATOM 202 N LEU A 14 -7.329 7.125 -4.780 1.00 0.00 N ATOM 203 CA LEU A 14 -8.397 6.137 -4.784 1.00 0.00 C ATOM 204 C LEU A 14 -8.457 5.401 -3.447 1.00 0.00 C ATOM 205 O LEU A 14 -7.888 4.320 -3.294 1.00 0.00 O ATOM 206 CB LEU A 14 -8.197 5.141 -5.930 1.00 0.00 C ATOM 207 CG LEU A 14 -9.435 4.888 -6.792 1.00 0.00 C ATOM 208 CD1 LEU A 14 -9.030 4.427 -8.185 1.00 0.00 C ATOM 209 CD2 LEU A 14 -10.344 3.861 -6.132 1.00 0.00 C ATOM 0 H LEU A 14 -6.545 6.893 -4.171 1.00 0.00 H new ATOM 0 HA LEU A 14 -9.344 6.657 -4.933 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.395 5.505 -6.572 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.864 4.191 -5.512 1.00 0.00 H new ATOM 0 HG LEU A 14 -9.986 5.824 -6.887 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.923 4.252 -8.784 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.420 5.195 -8.659 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.456 3.503 -8.110 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -11.220 3.694 -6.759 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -9.803 2.923 -6.007 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -10.662 4.230 -5.157 1.00 0.00 H new ATOM 221 N ASP A 15 -9.152 5.997 -2.483 1.00 0.00 N ATOM 222 CA ASP A 15 -9.290 5.406 -1.156 1.00 0.00 C ATOM 223 C ASP A 15 -9.809 3.972 -1.240 1.00 0.00 C ATOM 224 O ASP A 15 -9.543 3.155 -0.359 1.00 0.00 O ATOM 225 CB ASP A 15 -10.229 6.250 -0.295 1.00 0.00 C ATOM 226 CG ASP A 15 -9.491 7.314 0.494 1.00 0.00 C ATOM 227 OD1 ASP A 15 -9.307 8.428 -0.040 1.00 0.00 O ATOM 228 OD2 ASP A 15 -9.095 7.031 1.643 1.00 0.00 O ATOM 0 H ASP A 15 -9.630 6.891 -2.596 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.302 5.385 -0.695 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -10.973 6.726 -0.933 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.769 5.600 0.394 1.00 0.00 H new ATOM 233 N ASN A 16 -10.551 3.674 -2.301 1.00 0.00 N ATOM 234 CA ASN A 16 -11.104 2.339 -2.497 1.00 0.00 C ATOM 235 C ASN A 16 -10.053 1.393 -3.073 1.00 0.00 C ATOM 236 O ASN A 16 -10.247 0.802 -4.134 1.00 0.00 O ATOM 237 CB ASN A 16 -12.321 2.400 -3.424 1.00 0.00 C ATOM 238 CG ASN A 16 -13.620 2.568 -2.662 1.00 0.00 C ATOM 239 OD1 ASN A 16 -14.054 1.667 -1.944 1.00 0.00 O ATOM 240 ND2 ASN A 16 -14.250 3.727 -2.815 1.00 0.00 N ATOM 0 H ASN A 16 -10.783 4.339 -3.039 1.00 0.00 H new ATOM 0 HA ASN A 16 -11.416 1.955 -1.526 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -12.202 3.229 -4.121 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -12.367 1.488 -4.019 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -15.129 3.898 -2.327 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -13.854 4.447 -3.420 1.00 0.00 H new ATOM 247 N LYS A 17 -8.936 1.255 -2.362 1.00 0.00 N ATOM 248 CA LYS A 17 -7.851 0.388 -2.792 1.00 0.00 C ATOM 249 C LYS A 17 -6.930 0.055 -1.622 1.00 0.00 C ATOM 250 O LYS A 17 -5.713 0.223 -1.709 1.00 0.00 O ATOM 251 CB LYS A 17 -7.051 1.053 -3.916 1.00 0.00 C ATOM 252 CG LYS A 17 -7.784 1.095 -5.246 1.00 0.00 C ATOM 253 CD LYS A 17 -6.848 1.465 -6.386 1.00 0.00 C ATOM 254 CE LYS A 17 -7.522 1.290 -7.738 1.00 0.00 C ATOM 255 NZ LYS A 17 -6.551 1.395 -8.861 1.00 0.00 N ATOM 0 H LYS A 17 -8.762 1.738 -1.480 1.00 0.00 H new ATOM 0 HA LYS A 17 -8.284 -0.539 -3.167 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.800 2.071 -3.618 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.111 0.517 -4.046 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -8.235 0.123 -5.445 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.597 1.819 -5.192 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.523 2.499 -6.271 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.954 0.843 -6.341 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.015 0.319 -7.774 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.298 2.046 -7.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.060 1.338 -9.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.049 2.304 -8.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.864 0.616 -8.800 1.00 0.00 H new ATOM 269 N ALA A 18 -7.518 -0.415 -0.528 1.00 0.00 N ATOM 270 CA ALA A 18 -6.753 -0.770 0.663 1.00 0.00 C ATOM 271 C ALA A 18 -5.588 -1.693 0.319 1.00 0.00 C ATOM 272 O ALA A 18 -4.427 -1.285 0.361 1.00 0.00 O ATOM 273 CB ALA A 18 -7.658 -1.421 1.698 1.00 0.00 C ATOM 0 H ALA A 18 -8.524 -0.560 -0.440 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.340 0.147 1.083 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.074 -1.680 2.581 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.449 -0.726 1.978 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.101 -2.324 1.278 1.00 0.00 H new ATOM 279 N ALA A 19 -5.905 -2.938 -0.021 1.00 0.00 N ATOM 280 CA ALA A 19 -4.883 -3.915 -0.371 1.00 0.00 C ATOM 281 C ALA A 19 -4.152 -3.511 -1.642 1.00 0.00 C ATOM 282 O ALA A 19 -2.939 -3.691 -1.753 1.00 0.00 O ATOM 283 CB ALA A 19 -5.497 -5.296 -0.521 1.00 0.00 C ATOM 0 H ALA A 19 -6.860 -3.293 -0.061 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.154 -3.947 0.439 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.719 -6.014 -0.783 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.962 -5.592 0.420 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.251 -5.275 -1.308 1.00 0.00 H new ATOM 289 N LEU A 20 -4.885 -2.951 -2.600 1.00 0.00 N ATOM 290 CA LEU A 20 -4.278 -2.513 -3.849 1.00 0.00 C ATOM 291 C LEU A 20 -3.115 -1.571 -3.561 1.00 0.00 C ATOM 292 O LEU A 20 -2.174 -1.463 -4.349 1.00 0.00 O ATOM 293 CB LEU A 20 -5.314 -1.829 -4.745 1.00 0.00 C ATOM 294 CG LEU A 20 -5.568 -2.526 -6.082 1.00 0.00 C ATOM 295 CD1 LEU A 20 -6.619 -3.614 -5.926 1.00 0.00 C ATOM 296 CD2 LEU A 20 -5.995 -1.517 -7.136 1.00 0.00 C ATOM 0 H LEU A 20 -5.890 -2.792 -2.535 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.900 -3.388 -4.377 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.256 -1.763 -4.201 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.987 -0.808 -4.940 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.639 -2.992 -6.409 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.786 -4.099 -6.888 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.274 -4.353 -5.203 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.551 -3.172 -5.576 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.171 -2.031 -8.081 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.912 -1.022 -6.815 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.208 -0.774 -7.268 1.00 0.00 H new ATOM 308 N ARG A 21 -3.183 -0.901 -2.411 1.00 0.00 N ATOM 309 CA ARG A 21 -2.137 0.016 -2.000 1.00 0.00 C ATOM 310 C ARG A 21 -0.982 -0.747 -1.369 1.00 0.00 C ATOM 311 O ARG A 21 0.177 -0.351 -1.489 1.00 0.00 O ATOM 312 CB ARG A 21 -2.689 1.053 -1.017 1.00 0.00 C ATOM 313 CG ARG A 21 -2.294 2.482 -1.355 1.00 0.00 C ATOM 314 CD ARG A 21 -3.129 3.036 -2.498 1.00 0.00 C ATOM 315 NE ARG A 21 -2.409 3.005 -3.768 1.00 0.00 N ATOM 316 CZ ARG A 21 -2.767 3.708 -4.841 1.00 0.00 C ATOM 317 NH1 ARG A 21 -3.832 4.497 -4.800 1.00 0.00 N ATOM 318 NH2 ARG A 21 -2.056 3.622 -5.957 1.00 0.00 N ATOM 0 H ARG A 21 -3.956 -0.981 -1.751 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.769 0.538 -2.883 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.776 0.980 -0.998 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.336 0.815 -0.014 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.417 3.112 -0.474 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.239 2.514 -1.625 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.048 2.458 -2.589 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.419 4.062 -2.271 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.583 2.410 -3.837 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.382 4.568 -3.944 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.102 5.033 -5.625 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.235 3.018 -5.993 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.330 4.160 -6.779 1.00 0.00 H new ATOM 332 N ASP A 22 -1.307 -1.849 -0.703 1.00 0.00 N ATOM 333 CA ASP A 22 -0.293 -2.674 -0.062 1.00 0.00 C ATOM 334 C ASP A 22 0.552 -3.376 -1.111 1.00 0.00 C ATOM 335 O ASP A 22 1.742 -3.615 -0.912 1.00 0.00 O ATOM 336 CB ASP A 22 -0.939 -3.694 0.878 1.00 0.00 C ATOM 337 CG ASP A 22 -0.601 -3.434 2.333 1.00 0.00 C ATOM 338 OD1 ASP A 22 -0.825 -2.298 2.801 1.00 0.00 O ATOM 339 OD2 ASP A 22 -0.112 -4.366 3.005 1.00 0.00 O ATOM 0 H ASP A 22 -2.262 -2.190 -0.594 1.00 0.00 H new ATOM 0 HA ASP A 22 0.353 -2.028 0.532 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -2.021 -3.669 0.749 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.609 -4.696 0.605 1.00 0.00 H new ATOM 344 N TYR A 23 -0.062 -3.684 -2.240 1.00 0.00 N ATOM 345 CA TYR A 23 0.651 -4.329 -3.326 1.00 0.00 C ATOM 346 C TYR A 23 1.698 -3.374 -3.882 1.00 0.00 C ATOM 347 O TYR A 23 2.682 -3.794 -4.491 1.00 0.00 O ATOM 348 CB TYR A 23 -0.319 -4.763 -4.426 1.00 0.00 C ATOM 349 CG TYR A 23 0.351 -5.448 -5.596 1.00 0.00 C ATOM 350 CD1 TYR A 23 1.387 -6.352 -5.397 1.00 0.00 C ATOM 351 CD2 TYR A 23 -0.052 -5.189 -6.899 1.00 0.00 C ATOM 352 CE1 TYR A 23 2.002 -6.980 -6.463 1.00 0.00 C ATOM 353 CE2 TYR A 23 0.557 -5.813 -7.972 1.00 0.00 C ATOM 354 CZ TYR A 23 1.584 -6.706 -7.749 1.00 0.00 C ATOM 355 OH TYR A 23 2.192 -7.328 -8.815 1.00 0.00 O ATOM 0 H TYR A 23 -1.047 -3.499 -2.427 1.00 0.00 H new ATOM 0 HA TYR A 23 1.147 -5.222 -2.946 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.060 -5.438 -3.998 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.857 -3.887 -4.789 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.717 -6.568 -4.392 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.854 -4.489 -7.077 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.805 -7.681 -6.291 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.230 -5.602 -8.980 1.00 0.00 H new ATOM 0 HH TYR A 23 1.778 -7.025 -9.650 1.00 0.00 H new ATOM 365 N LEU A 24 1.482 -2.082 -3.646 1.00 0.00 N ATOM 366 CA LEU A 24 2.402 -1.057 -4.093 1.00 0.00 C ATOM 367 C LEU A 24 3.473 -0.815 -3.038 1.00 0.00 C ATOM 368 O LEU A 24 4.602 -0.448 -3.358 1.00 0.00 O ATOM 369 CB LEU A 24 1.650 0.243 -4.395 1.00 0.00 C ATOM 370 CG LEU A 24 2.080 0.959 -5.677 1.00 0.00 C ATOM 371 CD1 LEU A 24 1.333 2.275 -5.832 1.00 0.00 C ATOM 372 CD2 LEU A 24 3.582 1.195 -5.679 1.00 0.00 C ATOM 0 H LEU A 24 0.669 -1.725 -3.143 1.00 0.00 H new ATOM 0 HA LEU A 24 2.884 -1.398 -5.009 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.585 0.021 -4.461 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.782 0.925 -3.555 1.00 0.00 H new ATOM 0 HG LEU A 24 1.831 0.321 -6.525 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.653 2.769 -6.750 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.261 2.082 -5.878 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.549 2.919 -4.979 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.869 1.705 -6.599 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.855 1.811 -4.822 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.101 0.238 -5.618 1.00 0.00 H new ATOM 384 N ARG A 25 3.112 -1.034 -1.778 1.00 0.00 N ATOM 385 CA ARG A 25 4.043 -0.847 -0.680 1.00 0.00 C ATOM 386 C ARG A 25 4.916 -2.085 -0.493 1.00 0.00 C ATOM 387 O ARG A 25 6.011 -2.006 0.064 1.00 0.00 O ATOM 388 CB ARG A 25 3.295 -0.510 0.617 1.00 0.00 C ATOM 389 CG ARG A 25 2.723 -1.719 1.340 1.00 0.00 C ATOM 390 CD ARG A 25 3.673 -2.230 2.412 1.00 0.00 C ATOM 391 NE ARG A 25 3.474 -1.548 3.688 1.00 0.00 N ATOM 392 CZ ARG A 25 3.830 -2.059 4.866 1.00 0.00 C ATOM 393 NH1 ARG A 25 4.407 -3.253 4.934 1.00 0.00 N ATOM 394 NH2 ARG A 25 3.609 -1.374 5.979 1.00 0.00 N ATOM 0 H ARG A 25 2.181 -1.341 -1.496 1.00 0.00 H new ATOM 0 HA ARG A 25 4.692 -0.007 -0.926 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.975 0.013 1.290 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.482 0.179 0.386 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.769 -1.454 1.795 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.524 -2.513 0.621 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.525 -3.302 2.547 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.702 -2.089 2.082 1.00 0.00 H new ATOM 0 HE ARG A 25 3.037 -0.626 3.677 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.580 -3.785 4.081 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.677 -3.638 5.839 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.167 -0.456 5.934 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.881 -1.765 6.881 1.00 0.00 H new ATOM 408 N GLN A 26 4.426 -3.228 -0.966 1.00 0.00 N ATOM 409 CA GLN A 26 5.164 -4.475 -0.854 1.00 0.00 C ATOM 410 C GLN A 26 6.009 -4.721 -2.097 1.00 0.00 C ATOM 411 O GLN A 26 7.019 -5.423 -2.042 1.00 0.00 O ATOM 412 CB GLN A 26 4.205 -5.645 -0.620 1.00 0.00 C ATOM 413 CG GLN A 26 4.588 -6.516 0.564 1.00 0.00 C ATOM 414 CD GLN A 26 3.798 -6.178 1.814 1.00 0.00 C ATOM 415 OE1 GLN A 26 4.309 -5.536 2.732 1.00 0.00 O ATOM 416 NE2 GLN A 26 2.544 -6.610 1.855 1.00 0.00 N ATOM 0 H GLN A 26 3.521 -3.313 -1.430 1.00 0.00 H new ATOM 0 HA GLN A 26 5.834 -4.397 0.002 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.200 -5.254 -0.463 1.00 0.00 H new ATOM 0 HB3 GLN A 26 4.171 -6.261 -1.518 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.426 -7.563 0.308 1.00 0.00 H new ATOM 0 HG3 GLN A 26 5.652 -6.399 0.768 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.161 -7.139 1.071 1.00 0.00 H new ATOM 0 HE22 GLN A 26 1.963 -6.413 2.670 1.00 0.00 H new ATOM 425 N ILE A 27 5.602 -4.128 -3.212 1.00 0.00 N ATOM 426 CA ILE A 27 6.337 -4.275 -4.461 1.00 0.00 C ATOM 427 C ILE A 27 7.790 -3.868 -4.261 1.00 0.00 C ATOM 428 O ILE A 27 8.711 -4.516 -4.762 1.00 0.00 O ATOM 429 CB ILE A 27 5.697 -3.432 -5.591 1.00 0.00 C ATOM 430 CG1 ILE A 27 5.695 -4.217 -6.906 1.00 0.00 C ATOM 431 CG2 ILE A 27 6.408 -2.092 -5.764 1.00 0.00 C ATOM 432 CD1 ILE A 27 4.313 -4.401 -7.495 1.00 0.00 C ATOM 0 H ILE A 27 4.769 -3.542 -3.277 1.00 0.00 H new ATOM 0 HA ILE A 27 6.295 -5.323 -4.758 1.00 0.00 H new ATOM 0 HB ILE A 27 4.666 -3.221 -5.307 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.324 -3.700 -7.630 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.143 -5.196 -6.737 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.931 -1.528 -6.566 1.00 0.00 H new ATOM 0 HG22 ILE A 27 6.347 -1.525 -4.835 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.455 -2.265 -6.015 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.386 -4.965 -8.425 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.686 -4.945 -6.789 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.870 -3.425 -7.696 1.00 0.00 H new ATOM 444 N ASN A 28 7.980 -2.788 -3.512 1.00 0.00 N ATOM 445 CA ASN A 28 9.308 -2.280 -3.222 1.00 0.00 C ATOM 446 C ASN A 28 9.992 -3.125 -2.155 1.00 0.00 C ATOM 447 O ASN A 28 11.220 -3.179 -2.092 1.00 0.00 O ATOM 448 CB ASN A 28 9.235 -0.820 -2.770 1.00 0.00 C ATOM 449 CG ASN A 28 10.577 -0.119 -2.857 1.00 0.00 C ATOM 450 OD1 ASN A 28 11.066 0.434 -1.874 1.00 0.00 O ATOM 451 ND2 ASN A 28 11.179 -0.139 -4.042 1.00 0.00 N ATOM 0 H ASN A 28 7.223 -2.247 -3.094 1.00 0.00 H new ATOM 0 HA ASN A 28 9.898 -2.337 -4.137 1.00 0.00 H new ATOM 0 HB2 ASN A 28 8.510 -0.288 -3.386 1.00 0.00 H new ATOM 0 HB3 ASN A 28 8.873 -0.778 -1.743 1.00 0.00 H new ATOM 0 HD21 ASN A 28 12.084 0.317 -4.162 1.00 0.00 H new ATOM 0 HD22 ASN A 28 10.736 -0.610 -4.831 1.00 0.00 H new ATOM 458 N GLU A 29 9.199 -3.797 -1.319 1.00 0.00 N ATOM 459 CA GLU A 29 9.754 -4.642 -0.276 1.00 0.00 C ATOM 460 C GLU A 29 9.940 -6.068 -0.775 1.00 0.00 C ATOM 461 O GLU A 29 9.923 -7.025 -0.003 1.00 0.00 O ATOM 462 CB GLU A 29 8.868 -4.621 0.972 1.00 0.00 C ATOM 463 CG GLU A 29 9.651 -4.527 2.271 1.00 0.00 C ATOM 464 CD GLU A 29 10.140 -3.122 2.555 1.00 0.00 C ATOM 465 OE1 GLU A 29 9.342 -2.306 3.064 1.00 0.00 O ATOM 466 OE2 GLU A 29 11.322 -2.835 2.269 1.00 0.00 O ATOM 0 H GLU A 29 8.180 -3.769 -1.348 1.00 0.00 H new ATOM 0 HA GLU A 29 10.732 -4.244 -0.007 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.184 -3.775 0.908 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.258 -5.524 0.990 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.022 -4.862 3.095 1.00 0.00 H new ATOM 0 HG3 GLU A 29 10.505 -5.203 2.226 1.00 0.00 H new ATOM 473 N TYR A 30 10.139 -6.185 -2.078 1.00 0.00 N ATOM 474 CA TYR A 30 10.356 -7.462 -2.724 1.00 0.00 C ATOM 475 C TYR A 30 11.621 -7.404 -3.569 1.00 0.00 C ATOM 476 O TYR A 30 12.362 -8.380 -3.675 1.00 0.00 O ATOM 477 CB TYR A 30 9.154 -7.845 -3.588 1.00 0.00 C ATOM 478 CG TYR A 30 8.846 -9.325 -3.577 1.00 0.00 C ATOM 479 CD1 TYR A 30 8.161 -9.903 -2.516 1.00 0.00 C ATOM 480 CD2 TYR A 30 9.244 -10.144 -4.626 1.00 0.00 C ATOM 481 CE1 TYR A 30 7.880 -11.256 -2.502 1.00 0.00 C ATOM 482 CE2 TYR A 30 8.965 -11.498 -4.618 1.00 0.00 C ATOM 483 CZ TYR A 30 8.283 -12.049 -3.555 1.00 0.00 C ATOM 484 OH TYR A 30 8.004 -13.396 -3.545 1.00 0.00 O ATOM 0 H TYR A 30 10.154 -5.390 -2.717 1.00 0.00 H new ATOM 0 HA TYR A 30 10.476 -8.226 -1.956 1.00 0.00 H new ATOM 0 HB2 TYR A 30 8.278 -7.298 -3.240 1.00 0.00 H new ATOM 0 HB3 TYR A 30 9.340 -7.529 -4.614 1.00 0.00 H new ATOM 0 HD1 TYR A 30 7.843 -9.285 -1.689 1.00 0.00 H new ATOM 0 HD2 TYR A 30 9.780 -9.716 -5.461 1.00 0.00 H new ATOM 0 HE1 TYR A 30 7.347 -11.690 -1.669 1.00 0.00 H new ATOM 0 HE2 TYR A 30 9.280 -12.121 -5.442 1.00 0.00 H new ATOM 0 HH TYR A 30 8.356 -13.809 -4.361 1.00 0.00 H new ATOM 494 N PHE A 31 11.862 -6.237 -4.153 1.00 0.00 N ATOM 495 CA PHE A 31 13.034 -6.018 -4.977 1.00 0.00 C ATOM 496 C PHE A 31 14.133 -5.313 -4.182 1.00 0.00 C ATOM 497 O PHE A 31 15.274 -5.227 -4.631 1.00 0.00 O ATOM 498 CB PHE A 31 12.672 -5.194 -6.213 1.00 0.00 C ATOM 499 CG PHE A 31 12.068 -6.008 -7.322 1.00 0.00 C ATOM 500 CD1 PHE A 31 10.854 -6.651 -7.143 1.00 0.00 C ATOM 501 CD2 PHE A 31 12.715 -6.131 -8.540 1.00 0.00 C ATOM 502 CE1 PHE A 31 10.296 -7.403 -8.161 1.00 0.00 C ATOM 503 CE2 PHE A 31 12.162 -6.881 -9.561 1.00 0.00 C ATOM 504 CZ PHE A 31 10.952 -7.516 -9.370 1.00 0.00 C ATOM 0 H PHE A 31 11.253 -5.424 -4.067 1.00 0.00 H new ATOM 0 HA PHE A 31 13.408 -6.990 -5.298 1.00 0.00 H new ATOM 0 HB2 PHE A 31 11.971 -4.411 -5.925 1.00 0.00 H new ATOM 0 HB3 PHE A 31 13.569 -4.698 -6.584 1.00 0.00 H new ATOM 0 HD1 PHE A 31 10.338 -6.564 -6.198 1.00 0.00 H new ATOM 0 HD2 PHE A 31 13.662 -5.635 -8.694 1.00 0.00 H new ATOM 0 HE1 PHE A 31 9.349 -7.900 -8.010 1.00 0.00 H new ATOM 0 HE2 PHE A 31 12.676 -6.970 -10.507 1.00 0.00 H new ATOM 0 HZ PHE A 31 10.518 -8.102 -10.167 1.00 0.00 H new ATOM 514 N ALA A 32 13.785 -4.805 -2.995 1.00 0.00 N ATOM 515 CA ALA A 32 14.753 -4.114 -2.152 1.00 0.00 C ATOM 516 C ALA A 32 15.928 -5.024 -1.814 1.00 0.00 C ATOM 517 O ALA A 32 17.087 -4.647 -1.982 1.00 0.00 O ATOM 518 CB ALA A 32 14.084 -3.617 -0.880 1.00 0.00 C ATOM 0 H ALA A 32 12.845 -4.861 -2.602 1.00 0.00 H new ATOM 0 HA ALA A 32 15.137 -3.257 -2.705 1.00 0.00 H new ATOM 0 HB1 ALA A 32 14.818 -3.103 -0.260 1.00 0.00 H new ATOM 0 HB2 ALA A 32 13.280 -2.928 -1.137 1.00 0.00 H new ATOM 0 HB3 ALA A 32 13.674 -4.464 -0.330 1.00 0.00 H new ATOM 524 N ILE A 33 15.619 -6.225 -1.334 1.00 0.00 N ATOM 525 CA ILE A 33 16.644 -7.191 -0.970 1.00 0.00 C ATOM 526 C ILE A 33 17.232 -7.862 -2.207 1.00 0.00 C ATOM 527 O ILE A 33 18.450 -7.950 -2.358 1.00 0.00 O ATOM 528 CB ILE A 33 16.087 -8.273 -0.028 1.00 0.00 C ATOM 529 CG1 ILE A 33 15.315 -7.629 1.127 1.00 0.00 C ATOM 530 CG2 ILE A 33 17.213 -9.147 0.503 1.00 0.00 C ATOM 531 CD1 ILE A 33 13.827 -7.519 0.873 1.00 0.00 C ATOM 0 H ILE A 33 14.663 -6.551 -1.189 1.00 0.00 H new ATOM 0 HA ILE A 33 17.429 -6.639 -0.452 1.00 0.00 H new ATOM 0 HB ILE A 33 15.400 -8.904 -0.592 1.00 0.00 H new ATOM 0 HG12 ILE A 33 15.479 -8.213 2.033 1.00 0.00 H new ATOM 0 HG13 ILE A 33 15.718 -6.633 1.312 1.00 0.00 H new ATOM 0 HG21 ILE A 33 16.801 -9.907 1.167 1.00 0.00 H new ATOM 0 HG22 ILE A 33 17.722 -9.631 -0.331 1.00 0.00 H new ATOM 0 HG23 ILE A 33 17.924 -8.530 1.053 1.00 0.00 H new ATOM 0 HD11 ILE A 33 13.345 -7.054 1.733 1.00 0.00 H new ATOM 0 HD12 ILE A 33 13.653 -6.910 -0.014 1.00 0.00 H new ATOM 0 HD13 ILE A 33 13.410 -8.514 0.717 1.00 0.00 H new ATOM 543 N ILE A 34 16.356 -8.338 -3.088 1.00 0.00 N ATOM 544 CA ILE A 34 16.787 -9.004 -4.310 1.00 0.00 C ATOM 545 C ILE A 34 17.528 -8.044 -5.236 1.00 0.00 C ATOM 546 O ILE A 34 18.277 -8.467 -6.117 1.00 0.00 O ATOM 547 CB ILE A 34 15.591 -9.613 -5.072 1.00 0.00 C ATOM 548 CG1 ILE A 34 14.769 -10.510 -4.142 1.00 0.00 C ATOM 549 CG2 ILE A 34 16.073 -10.400 -6.282 1.00 0.00 C ATOM 550 CD1 ILE A 34 13.408 -10.870 -4.700 1.00 0.00 C ATOM 0 H ILE A 34 15.344 -8.274 -2.977 1.00 0.00 H new ATOM 0 HA ILE A 34 17.463 -9.803 -4.007 1.00 0.00 H new ATOM 0 HB ILE A 34 14.955 -8.801 -5.423 1.00 0.00 H new ATOM 0 HG12 ILE A 34 15.327 -11.426 -3.946 1.00 0.00 H new ATOM 0 HG13 ILE A 34 14.639 -10.005 -3.185 1.00 0.00 H new ATOM 0 HG21 ILE A 34 15.216 -10.822 -6.807 1.00 0.00 H new ATOM 0 HG22 ILE A 34 16.619 -9.737 -6.953 1.00 0.00 H new ATOM 0 HG23 ILE A 34 16.730 -11.206 -5.954 1.00 0.00 H new ATOM 0 HD11 ILE A 34 12.880 -11.507 -3.990 1.00 0.00 H new ATOM 0 HD12 ILE A 34 12.832 -9.960 -4.869 1.00 0.00 H new ATOM 0 HD13 ILE A 34 13.531 -11.403 -5.643 1.00 0.00 H new ATOM 562 N GLY A 35 17.315 -6.749 -5.033 1.00 0.00 N ATOM 563 CA GLY A 35 17.969 -5.751 -5.859 1.00 0.00 C ATOM 564 C GLY A 35 19.355 -5.397 -5.357 1.00 0.00 C ATOM 565 O GLY A 35 20.358 -5.819 -5.933 1.00 0.00 O ATOM 0 H GLY A 35 16.701 -6.372 -4.311 1.00 0.00 H new ATOM 0 HA2 GLY A 35 18.040 -6.121 -6.882 1.00 0.00 H new ATOM 0 HA3 GLY A 35 17.356 -4.850 -5.888 1.00 0.00 H new ATOM 569 N ARG A 36 19.412 -4.620 -4.281 1.00 0.00 N ATOM 570 CA ARG A 36 20.686 -4.207 -3.701 1.00 0.00 C ATOM 571 C ARG A 36 20.790 -4.651 -2.244 1.00 0.00 C ATOM 572 O ARG A 36 20.572 -3.857 -1.329 1.00 0.00 O ATOM 573 CB ARG A 36 20.847 -2.690 -3.800 1.00 0.00 C ATOM 574 CG ARG A 36 22.166 -2.180 -3.243 1.00 0.00 C ATOM 575 CD ARG A 36 22.176 -0.664 -3.136 1.00 0.00 C ATOM 576 NE ARG A 36 23.493 -0.103 -3.427 1.00 0.00 N ATOM 577 CZ ARG A 36 23.852 1.142 -3.123 1.00 0.00 C ATOM 578 NH1 ARG A 36 22.996 1.959 -2.522 1.00 0.00 N ATOM 579 NH2 ARG A 36 25.071 1.573 -3.422 1.00 0.00 N ATOM 0 H ARG A 36 18.591 -4.263 -3.792 1.00 0.00 H new ATOM 0 HA ARG A 36 21.487 -4.686 -4.264 1.00 0.00 H new ATOM 0 HB2 ARG A 36 20.764 -2.392 -4.845 1.00 0.00 H new ATOM 0 HB3 ARG A 36 20.027 -2.210 -3.266 1.00 0.00 H new ATOM 0 HG2 ARG A 36 22.340 -2.616 -2.259 1.00 0.00 H new ATOM 0 HG3 ARG A 36 22.984 -2.506 -3.886 1.00 0.00 H new ATOM 0 HD2 ARG A 36 21.444 -0.247 -3.827 1.00 0.00 H new ATOM 0 HD3 ARG A 36 21.870 -0.369 -2.132 1.00 0.00 H new ATOM 0 HE ARG A 36 24.178 -0.700 -3.890 1.00 0.00 H new ATOM 0 HH11 ARG A 36 22.057 1.634 -2.291 1.00 0.00 H new ATOM 0 HH12 ARG A 36 23.277 2.912 -2.291 1.00 0.00 H new ATOM 0 HH21 ARG A 36 25.733 0.950 -3.885 1.00 0.00 H new ATOM 0 HH22 ARG A 36 25.346 2.527 -3.189 1.00 0.00 H new ATOM 593 N PRO A 37 21.126 -5.931 -2.009 1.00 0.00 N ATOM 594 CA PRO A 37 21.257 -6.478 -0.656 1.00 0.00 C ATOM 595 C PRO A 37 22.572 -6.079 0.010 1.00 0.00 C ATOM 596 O PRO A 37 23.350 -6.934 0.432 1.00 0.00 O ATOM 597 CB PRO A 37 21.211 -7.986 -0.892 1.00 0.00 C ATOM 598 CG PRO A 37 21.790 -8.169 -2.252 1.00 0.00 C ATOM 599 CD PRO A 37 21.399 -6.948 -3.044 1.00 0.00 C ATOM 0 HA PRO A 37 20.481 -6.109 0.015 1.00 0.00 H new ATOM 0 HB2 PRO A 37 21.788 -8.523 -0.139 1.00 0.00 H new ATOM 0 HB3 PRO A 37 20.190 -8.365 -0.841 1.00 0.00 H new ATOM 0 HG2 PRO A 37 22.874 -8.270 -2.203 1.00 0.00 H new ATOM 0 HG3 PRO A 37 21.406 -9.076 -2.720 1.00 0.00 H new ATOM 0 HD2 PRO A 37 22.199 -6.633 -3.714 1.00 0.00 H new ATOM 0 HD3 PRO A 37 20.521 -7.136 -3.662 1.00 0.00 H new ATOM 607 N ARG A 38 22.813 -4.774 0.101 1.00 0.00 N ATOM 608 CA ARG A 38 24.033 -4.262 0.716 1.00 0.00 C ATOM 609 C ARG A 38 25.273 -4.832 0.032 1.00 0.00 C ATOM 610 O ARG A 38 25.176 -5.733 -0.800 1.00 0.00 O ATOM 611 CB ARG A 38 24.059 -4.602 2.207 1.00 0.00 C ATOM 612 CG ARG A 38 24.744 -3.546 3.060 1.00 0.00 C ATOM 613 CD ARG A 38 23.934 -3.210 4.304 1.00 0.00 C ATOM 614 NE ARG A 38 23.514 -1.810 4.321 1.00 0.00 N ATOM 615 CZ ARG A 38 24.309 -0.801 4.670 1.00 0.00 C ATOM 616 NH1 ARG A 38 25.565 -1.031 5.033 1.00 0.00 N ATOM 617 NH2 ARG A 38 23.846 0.442 4.657 1.00 0.00 N ATOM 0 H ARG A 38 22.180 -4.052 -0.243 1.00 0.00 H new ATOM 0 HA ARG A 38 24.041 -3.179 0.596 1.00 0.00 H new ATOM 0 HB2 ARG A 38 23.036 -4.734 2.559 1.00 0.00 H new ATOM 0 HB3 ARG A 38 24.569 -5.555 2.345 1.00 0.00 H new ATOM 0 HG2 ARG A 38 25.731 -3.901 3.355 1.00 0.00 H new ATOM 0 HG3 ARG A 38 24.894 -2.642 2.469 1.00 0.00 H new ATOM 0 HD2 ARG A 38 23.055 -3.853 4.349 1.00 0.00 H new ATOM 0 HD3 ARG A 38 24.529 -3.421 5.192 1.00 0.00 H new ATOM 0 HE ARG A 38 22.555 -1.593 4.049 1.00 0.00 H new ATOM 0 HH11 ARG A 38 25.926 -1.985 5.046 1.00 0.00 H new ATOM 0 HH12 ARG A 38 26.169 -0.254 5.299 1.00 0.00 H new ATOM 0 HH21 ARG A 38 22.881 0.624 4.380 1.00 0.00 H new ATOM 0 HH22 ARG A 38 24.455 1.216 4.924 1.00 0.00 H new ATOM 631 N PHE A 39 26.438 -4.300 0.391 1.00 0.00 N ATOM 632 CA PHE A 39 27.696 -4.756 -0.189 1.00 0.00 C ATOM 633 C PHE A 39 28.193 -6.016 0.515 1.00 0.00 C ATOM 634 O PHE A 39 28.289 -6.058 1.741 1.00 0.00 O ATOM 635 CB PHE A 39 28.754 -3.653 -0.098 1.00 0.00 C ATOM 636 CG PHE A 39 29.188 -3.127 -1.438 1.00 0.00 C ATOM 637 CD1 PHE A 39 30.123 -3.813 -2.196 1.00 0.00 C ATOM 638 CD2 PHE A 39 28.660 -1.947 -1.937 1.00 0.00 C ATOM 639 CE1 PHE A 39 30.523 -3.332 -3.428 1.00 0.00 C ATOM 640 CE2 PHE A 39 29.058 -1.462 -3.169 1.00 0.00 C ATOM 641 CZ PHE A 39 29.990 -2.155 -3.915 1.00 0.00 C ATOM 0 H PHE A 39 26.536 -3.554 1.080 1.00 0.00 H new ATOM 0 HA PHE A 39 27.520 -4.993 -1.238 1.00 0.00 H new ATOM 0 HB2 PHE A 39 28.359 -2.829 0.496 1.00 0.00 H new ATOM 0 HB3 PHE A 39 29.625 -4.039 0.432 1.00 0.00 H new ATOM 0 HD1 PHE A 39 30.544 -4.734 -1.820 1.00 0.00 H new ATOM 0 HD2 PHE A 39 27.930 -1.401 -1.358 1.00 0.00 H new ATOM 0 HE1 PHE A 39 31.252 -3.876 -4.010 1.00 0.00 H new ATOM 0 HE2 PHE A 39 28.640 -0.541 -3.548 1.00 0.00 H new ATOM 0 HZ PHE A 39 30.302 -1.777 -4.878 1.00 0.00 H new HETATM 651 N NH2 A 40 28.508 -7.044 -0.263 1.00 0.00 N TER 654 NH2 A 40