USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 304 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 13 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot -71:sc= 0.932 USER MOD Single : A 7 THR OG1 : rot -7:sc= -1.8 USER MOD Single : A 8 SER OG : rot 22:sc= -0.388! USER MOD Single : A 10 THR OG1 : rot -90:sc= 1.2 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.168 K(o=-0.17,f=-1.4!) USER MOD Single : A 17 SER OG : rot -82:sc= 0.954 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 158:sc= -0.716! USER MOD Single : A 30 ASN : amide:sc= -3.6! C(o=-3.6!,f=-11!) USER MOD Single : A 31 CYS SG : rot 127:sc= 0.493 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 CYS SG : rot -109:sc= -9.08! USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= -1.93! USER MOD Single : A 46 GLN : amide:sc= -0.0282 K(o=-0.028,f=-1.3) USER MOD Single : A 47 SER OG : rot -75:sc= 0.54 USER MOD Single : A 51 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N ILE A 2 6.506 -6.219 -5.878 1.00 0.00 N ATOM 14 CA ILE A 2 5.657 -6.044 -4.713 1.00 0.00 C ATOM 15 C ILE A 2 4.655 -7.198 -4.639 1.00 0.00 C ATOM 16 O ILE A 2 4.255 -7.609 -3.551 1.00 0.00 O ATOM 17 CB ILE A 2 5.001 -4.661 -4.731 1.00 0.00 C ATOM 18 CG1 ILE A 2 3.621 -4.717 -5.388 1.00 0.00 C ATOM 19 CG2 ILE A 2 5.914 -3.631 -5.399 1.00 0.00 C ATOM 20 CD1 ILE A 2 2.972 -3.332 -5.419 1.00 0.00 C ATOM 0 HA ILE A 2 6.252 -6.078 -3.800 1.00 0.00 H new ATOM 0 HB ILE A 2 4.853 -4.339 -3.700 1.00 0.00 H new ATOM 0 HG12 ILE A 2 3.713 -5.102 -6.404 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.982 -5.410 -4.841 1.00 0.00 H new ATOM 0 HG21 ILE A 2 5.425 -2.657 -5.399 1.00 0.00 H new ATOM 0 HG22 ILE A 2 6.853 -3.566 -4.849 1.00 0.00 H new ATOM 0 HG23 ILE A 2 6.116 -3.936 -6.426 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.992 -3.400 -5.891 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.859 -2.960 -4.401 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.602 -2.648 -5.987 1.00 0.00 H new ATOM 32 N GLU A 3 4.278 -7.689 -5.811 1.00 0.00 N ATOM 33 CA GLU A 3 3.331 -8.787 -5.893 1.00 0.00 C ATOM 34 C GLU A 3 3.835 -9.984 -5.084 1.00 0.00 C ATOM 35 O GLU A 3 3.040 -10.769 -4.569 1.00 0.00 O ATOM 36 CB GLU A 3 3.072 -9.180 -7.348 1.00 0.00 C ATOM 37 CG GLU A 3 1.967 -10.234 -7.443 1.00 0.00 C ATOM 38 CD GLU A 3 1.065 -9.976 -8.652 1.00 0.00 C ATOM 39 OE1 GLU A 3 0.089 -9.215 -8.479 1.00 0.00 O ATOM 40 OE2 GLU A 3 1.372 -10.546 -9.721 1.00 0.00 O ATOM 0 H GLU A 3 4.612 -7.346 -6.712 1.00 0.00 H new ATOM 0 HA GLU A 3 2.384 -8.457 -5.466 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.788 -8.298 -7.922 1.00 0.00 H new ATOM 0 HB3 GLU A 3 3.989 -9.568 -7.792 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.412 -11.226 -7.522 1.00 0.00 H new ATOM 0 HG3 GLU A 3 1.370 -10.224 -6.531 1.00 0.00 H new ATOM 47 N ASP A 4 5.154 -10.086 -4.996 1.00 0.00 N ATOM 48 CA ASP A 4 5.773 -11.174 -4.259 1.00 0.00 C ATOM 49 C ASP A 4 5.616 -10.921 -2.758 1.00 0.00 C ATOM 50 O ASP A 4 5.977 -11.767 -1.941 1.00 0.00 O ATOM 51 CB ASP A 4 7.268 -11.268 -4.568 1.00 0.00 C ATOM 52 CG ASP A 4 7.708 -12.567 -5.247 1.00 0.00 C ATOM 53 OD1 ASP A 4 6.813 -13.260 -5.778 1.00 0.00 O ATOM 54 OD2 ASP A 4 8.928 -12.837 -5.219 1.00 0.00 O ATOM 0 H ASP A 4 5.810 -9.433 -5.423 1.00 0.00 H new ATOM 0 HA ASP A 4 5.284 -12.102 -4.555 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.545 -10.430 -5.207 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.824 -11.156 -3.637 1.00 0.00 H new ATOM 59 N PHE A 5 5.077 -9.753 -2.440 1.00 0.00 N ATOM 60 CA PHE A 5 4.868 -9.378 -1.052 1.00 0.00 C ATOM 61 C PHE A 5 3.416 -8.960 -0.810 1.00 0.00 C ATOM 62 O PHE A 5 3.108 -8.327 0.199 1.00 0.00 O ATOM 63 CB PHE A 5 5.783 -8.185 -0.768 1.00 0.00 C ATOM 64 CG PHE A 5 7.195 -8.576 -0.326 1.00 0.00 C ATOM 65 CD1 PHE A 5 8.155 -8.824 -1.256 1.00 0.00 C ATOM 66 CD2 PHE A 5 7.489 -8.675 0.998 1.00 0.00 C ATOM 67 CE1 PHE A 5 9.465 -9.187 -0.846 1.00 0.00 C ATOM 68 CE2 PHE A 5 8.799 -9.038 1.409 1.00 0.00 C ATOM 69 CZ PHE A 5 9.759 -9.286 0.478 1.00 0.00 C ATOM 0 H PHE A 5 4.779 -9.054 -3.120 1.00 0.00 H new ATOM 0 HA PHE A 5 5.088 -10.224 -0.401 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.851 -7.571 -1.666 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.328 -7.568 0.007 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.921 -8.745 -2.307 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.726 -8.478 1.737 1.00 0.00 H new ATOM 0 HE1 PHE A 5 10.227 -9.384 -1.585 1.00 0.00 H new ATOM 0 HE2 PHE A 5 9.033 -9.117 2.460 1.00 0.00 H new ATOM 0 HZ PHE A 5 10.755 -9.562 0.790 1.00 0.00 H new ATOM 79 N TYR A 6 2.562 -9.331 -1.752 1.00 0.00 N ATOM 80 CA TYR A 6 1.150 -9.003 -1.654 1.00 0.00 C ATOM 81 C TYR A 6 0.432 -9.952 -0.692 1.00 0.00 C ATOM 82 O TYR A 6 0.603 -11.168 -0.771 1.00 0.00 O ATOM 83 CB TYR A 6 0.574 -9.190 -3.060 1.00 0.00 C ATOM 84 CG TYR A 6 -0.838 -8.629 -3.233 1.00 0.00 C ATOM 85 CD1 TYR A 6 -1.214 -7.485 -2.559 1.00 0.00 C ATOM 86 CD2 TYR A 6 -1.737 -9.267 -4.064 1.00 0.00 C ATOM 87 CE1 TYR A 6 -2.544 -6.957 -2.723 1.00 0.00 C ATOM 88 CE2 TYR A 6 -3.067 -8.739 -4.227 1.00 0.00 C ATOM 89 CZ TYR A 6 -3.405 -7.610 -3.549 1.00 0.00 C ATOM 90 OH TYR A 6 -4.661 -7.112 -3.703 1.00 0.00 O ATOM 0 H TYR A 6 2.821 -9.856 -2.587 1.00 0.00 H new ATOM 0 HA TYR A 6 1.017 -7.988 -1.279 1.00 0.00 H new ATOM 0 HB2 TYR A 6 1.236 -8.708 -3.780 1.00 0.00 H new ATOM 0 HB3 TYR A 6 0.563 -10.253 -3.299 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -0.511 -6.986 -1.909 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -1.443 -10.162 -4.592 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.851 -6.062 -2.202 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -3.780 -9.229 -4.873 1.00 0.00 H new ATOM 0 HH TYR A 6 -5.174 -7.257 -2.881 1.00 0.00 H new ATOM 100 N THR A 7 -0.356 -9.361 0.194 1.00 0.00 N ATOM 101 CA THR A 7 -1.101 -10.139 1.169 1.00 0.00 C ATOM 102 C THR A 7 -2.601 -9.874 1.030 1.00 0.00 C ATOM 103 O THR A 7 -3.139 -8.976 1.677 1.00 0.00 O ATOM 104 CB THR A 7 -0.551 -9.806 2.558 1.00 0.00 C ATOM 105 OG1 THR A 7 -1.138 -8.546 2.871 1.00 0.00 O ATOM 106 CG2 THR A 7 0.952 -9.523 2.540 1.00 0.00 C ATOM 0 H THR A 7 -0.495 -8.352 0.257 1.00 0.00 H new ATOM 0 HA THR A 7 -0.976 -11.209 1.001 1.00 0.00 H new ATOM 0 HB THR A 7 -0.756 -10.633 3.237 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.620 -8.206 2.088 1.00 0.00 H new ATOM 0 HG21 THR A 7 1.291 -9.292 3.550 1.00 0.00 H new ATOM 0 HG22 THR A 7 1.483 -10.400 2.170 1.00 0.00 H new ATOM 0 HG23 THR A 7 1.155 -8.674 1.887 1.00 0.00 H new ATOM 114 N SER A 8 -3.235 -10.671 0.183 1.00 0.00 N ATOM 115 CA SER A 8 -4.662 -10.534 -0.049 1.00 0.00 C ATOM 116 C SER A 8 -5.437 -10.927 1.210 1.00 0.00 C ATOM 117 O SER A 8 -6.651 -10.739 1.280 1.00 0.00 O ATOM 118 CB SER A 8 -5.112 -11.387 -1.237 1.00 0.00 C ATOM 119 OG SER A 8 -6.411 -11.937 -1.039 1.00 0.00 O ATOM 0 H SER A 8 -2.786 -11.415 -0.351 1.00 0.00 H new ATOM 0 HA SER A 8 -4.871 -9.491 -0.286 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.110 -10.778 -2.141 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.397 -12.194 -1.395 1.00 0.00 H new ATOM 0 HG SER A 8 -6.893 -11.406 -0.371 1.00 0.00 H new ATOM 125 N GLU A 9 -4.705 -11.467 2.173 1.00 0.00 N ATOM 126 CA GLU A 9 -5.308 -11.889 3.425 1.00 0.00 C ATOM 127 C GLU A 9 -5.770 -10.671 4.228 1.00 0.00 C ATOM 128 O GLU A 9 -6.885 -10.653 4.748 1.00 0.00 O ATOM 129 CB GLU A 9 -4.338 -12.746 4.240 1.00 0.00 C ATOM 130 CG GLU A 9 -5.029 -14.006 4.766 1.00 0.00 C ATOM 131 CD GLU A 9 -4.370 -14.494 6.058 1.00 0.00 C ATOM 132 OE1 GLU A 9 -3.209 -14.948 5.966 1.00 0.00 O ATOM 133 OE2 GLU A 9 -5.042 -14.401 7.108 1.00 0.00 O ATOM 0 H GLU A 9 -3.699 -11.622 2.111 1.00 0.00 H new ATOM 0 HA GLU A 9 -6.180 -12.503 3.197 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.486 -13.026 3.621 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.948 -12.165 5.076 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.083 -13.798 4.947 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -4.984 -14.791 4.012 1.00 0.00 H new ATOM 140 N THR A 10 -4.890 -9.683 4.304 1.00 0.00 N ATOM 141 CA THR A 10 -5.194 -8.465 5.035 1.00 0.00 C ATOM 142 C THR A 10 -5.641 -7.363 4.072 1.00 0.00 C ATOM 143 O THR A 10 -6.402 -6.474 4.451 1.00 0.00 O ATOM 144 CB THR A 10 -3.962 -8.088 5.859 1.00 0.00 C ATOM 145 OG1 THR A 10 -4.173 -6.719 6.194 1.00 0.00 O ATOM 146 CG2 THR A 10 -2.680 -8.074 5.024 1.00 0.00 C ATOM 0 H THR A 10 -3.967 -9.702 3.871 1.00 0.00 H new ATOM 0 HA THR A 10 -6.028 -8.613 5.721 1.00 0.00 H new ATOM 0 HB THR A 10 -3.850 -8.791 6.684 1.00 0.00 H new ATOM 0 HG1 THR A 10 -3.776 -6.148 5.503 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.836 -7.800 5.657 1.00 0.00 H new ATOM 0 HG22 THR A 10 -2.510 -9.064 4.601 1.00 0.00 H new ATOM 0 HG23 THR A 10 -2.779 -7.347 4.218 1.00 0.00 H new ATOM 154 N CYS A 11 -5.149 -7.458 2.845 1.00 0.00 N ATOM 155 CA CYS A 11 -5.488 -6.480 1.825 1.00 0.00 C ATOM 156 C CYS A 11 -6.990 -6.578 1.547 1.00 0.00 C ATOM 157 O CYS A 11 -7.537 -7.675 1.450 1.00 0.00 O ATOM 158 CB CYS A 11 -4.658 -6.677 0.555 1.00 0.00 C ATOM 159 SG CYS A 11 -4.610 -5.228 -0.562 1.00 0.00 S ATOM 0 H CYS A 11 -4.518 -8.197 2.534 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.250 -5.478 2.183 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.637 -6.932 0.841 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.058 -7.529 0.005 1.00 0.00 H new ATOM 164 N PRO A 12 -7.630 -5.384 1.422 1.00 0.00 N ATOM 165 CA PRO A 12 -9.057 -5.325 1.157 1.00 0.00 C ATOM 166 C PRO A 12 -9.359 -5.678 -0.301 1.00 0.00 C ATOM 167 O PRO A 12 -10.520 -5.818 -0.682 1.00 0.00 O ATOM 168 CB PRO A 12 -9.466 -3.907 1.521 1.00 0.00 C ATOM 169 CG PRO A 12 -8.183 -3.093 1.534 1.00 0.00 C ATOM 170 CD PRO A 12 -7.014 -4.065 1.531 1.00 0.00 C ATOM 0 HA PRO A 12 -9.623 -6.051 1.740 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.175 -3.507 0.796 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.956 -3.880 2.494 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.137 -2.438 0.664 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.146 -2.454 2.416 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.341 -3.872 0.696 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.424 -3.978 2.443 1.00 0.00 H new ATOM 178 N TYR A 13 -8.293 -5.811 -1.077 1.00 0.00 N ATOM 179 CA TYR A 13 -8.429 -6.145 -2.485 1.00 0.00 C ATOM 180 C TYR A 13 -7.661 -7.424 -2.821 1.00 0.00 C ATOM 181 O TYR A 13 -6.549 -7.631 -2.337 1.00 0.00 O ATOM 182 CB TYR A 13 -7.813 -4.976 -3.257 1.00 0.00 C ATOM 183 CG TYR A 13 -8.366 -3.606 -2.857 1.00 0.00 C ATOM 184 CD1 TYR A 13 -9.502 -3.116 -3.469 1.00 0.00 C ATOM 185 CD2 TYR A 13 -7.728 -2.861 -1.886 1.00 0.00 C ATOM 186 CE1 TYR A 13 -10.022 -1.827 -3.093 1.00 0.00 C ATOM 187 CE2 TYR A 13 -8.248 -1.572 -1.511 1.00 0.00 C ATOM 188 CZ TYR A 13 -9.369 -1.118 -2.132 1.00 0.00 C ATOM 189 OH TYR A 13 -9.860 0.099 -1.778 1.00 0.00 O ATOM 0 H TYR A 13 -7.331 -5.694 -0.757 1.00 0.00 H new ATOM 0 HA TYR A 13 -9.476 -6.310 -2.741 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.734 -4.980 -3.102 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.983 -5.128 -4.323 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.000 -3.699 -4.229 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.839 -3.245 -1.408 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.910 -1.432 -3.563 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.758 -0.979 -0.753 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.293 0.490 -1.081 1.00 0.00 H new ATOM 199 N LYS A 14 -8.284 -8.250 -3.649 1.00 0.00 N ATOM 200 CA LYS A 14 -7.673 -9.504 -4.056 1.00 0.00 C ATOM 201 C LYS A 14 -7.701 -9.608 -5.582 1.00 0.00 C ATOM 202 O LYS A 14 -7.852 -10.698 -6.131 1.00 0.00 O ATOM 203 CB LYS A 14 -8.344 -10.682 -3.347 1.00 0.00 C ATOM 204 CG LYS A 14 -9.859 -10.481 -3.264 1.00 0.00 C ATOM 205 CD LYS A 14 -10.505 -10.603 -4.645 1.00 0.00 C ATOM 206 CE LYS A 14 -10.843 -9.225 -5.216 1.00 0.00 C ATOM 207 NZ LYS A 14 -12.016 -9.309 -6.114 1.00 0.00 N ATOM 0 H LYS A 14 -9.206 -8.075 -4.049 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.626 -9.534 -3.753 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.125 -11.606 -3.882 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.932 -10.790 -2.344 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.291 -11.221 -2.590 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.077 -9.500 -2.842 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.829 -11.125 -5.322 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.412 -11.204 -4.574 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.049 -8.529 -4.403 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.986 -8.832 -5.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.232 -8.365 -6.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.806 -9.957 -6.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.836 -9.664 -5.582 1.00 0.00 H new ATOM 221 N ASN A 15 -7.552 -8.459 -6.224 1.00 0.00 N ATOM 222 CA ASN A 15 -7.557 -8.406 -7.676 1.00 0.00 C ATOM 223 C ASN A 15 -6.116 -8.345 -8.186 1.00 0.00 C ATOM 224 O ASN A 15 -5.753 -9.059 -9.119 1.00 0.00 O ATOM 225 CB ASN A 15 -8.291 -7.162 -8.180 1.00 0.00 C ATOM 226 CG ASN A 15 -9.028 -7.451 -9.489 1.00 0.00 C ATOM 227 OD1 ASN A 15 -9.525 -8.541 -9.723 1.00 0.00 O ATOM 228 ND2 ASN A 15 -9.070 -6.419 -10.326 1.00 0.00 N ATOM 0 H ASN A 15 -7.427 -7.557 -5.765 1.00 0.00 H new ATOM 0 HA ASN A 15 -8.065 -9.297 -8.043 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -9.002 -6.825 -7.426 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -7.578 -6.352 -8.332 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -9.539 -6.512 -11.227 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -8.633 -5.534 -10.067 1.00 0.00 H new ATOM 235 N ASP A 16 -5.334 -7.484 -7.551 1.00 0.00 N ATOM 236 CA ASP A 16 -3.941 -7.320 -7.928 1.00 0.00 C ATOM 237 C ASP A 16 -3.204 -6.557 -6.825 1.00 0.00 C ATOM 238 O ASP A 16 -3.822 -5.827 -6.051 1.00 0.00 O ATOM 239 CB ASP A 16 -3.812 -6.518 -9.224 1.00 0.00 C ATOM 240 CG ASP A 16 -2.716 -6.999 -10.177 1.00 0.00 C ATOM 241 OD1 ASP A 16 -2.733 -8.207 -10.499 1.00 0.00 O ATOM 242 OD2 ASP A 16 -1.884 -6.148 -10.562 1.00 0.00 O ATOM 0 H ASP A 16 -5.639 -6.893 -6.778 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.513 -8.312 -8.073 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -4.767 -6.548 -9.748 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.620 -5.475 -8.971 1.00 0.00 H new ATOM 247 N SER A 17 -1.894 -6.752 -6.788 1.00 0.00 N ATOM 248 CA SER A 17 -1.068 -6.092 -5.792 1.00 0.00 C ATOM 249 C SER A 17 -0.917 -4.609 -6.137 1.00 0.00 C ATOM 250 O SER A 17 -0.841 -3.765 -5.245 1.00 0.00 O ATOM 251 CB SER A 17 0.307 -6.755 -5.690 1.00 0.00 C ATOM 252 OG SER A 17 0.878 -7.001 -6.972 1.00 0.00 O ATOM 0 H SER A 17 -1.385 -7.358 -7.432 1.00 0.00 H new ATOM 0 HA SER A 17 -1.560 -6.185 -4.824 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.975 -6.117 -5.112 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.216 -7.696 -5.147 1.00 0.00 H new ATOM 0 HG SER A 17 0.511 -7.832 -7.339 1.00 0.00 H new ATOM 258 N GLN A 18 -0.878 -4.337 -7.433 1.00 0.00 N ATOM 259 CA GLN A 18 -0.738 -2.970 -7.907 1.00 0.00 C ATOM 260 C GLN A 18 -2.054 -2.210 -7.733 1.00 0.00 C ATOM 261 O GLN A 18 -2.062 -0.982 -7.668 1.00 0.00 O ATOM 262 CB GLN A 18 -0.276 -2.940 -9.365 1.00 0.00 C ATOM 263 CG GLN A 18 0.093 -1.519 -9.795 1.00 0.00 C ATOM 264 CD GLN A 18 0.553 -1.489 -11.253 1.00 0.00 C ATOM 265 OE1 GLN A 18 -0.237 -1.532 -12.182 1.00 0.00 O ATOM 266 NE2 GLN A 18 1.873 -1.413 -11.403 1.00 0.00 N ATOM 0 H GLN A 18 -0.941 -5.040 -8.170 1.00 0.00 H new ATOM 0 HA GLN A 18 0.026 -2.475 -7.308 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.585 -3.597 -9.491 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -1.067 -3.325 -10.009 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -0.767 -0.862 -9.668 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.885 -1.135 -9.152 1.00 0.00 H new ATOM 0 HE21 GLN A 18 2.478 -1.380 -10.583 1.00 0.00 H new ATOM 0 HE22 GLN A 18 2.279 -1.387 -12.338 1.00 0.00 H new ATOM 275 N LEU A 19 -3.136 -2.972 -7.661 1.00 0.00 N ATOM 276 CA LEU A 19 -4.455 -2.386 -7.496 1.00 0.00 C ATOM 277 C LEU A 19 -4.540 -1.712 -6.125 1.00 0.00 C ATOM 278 O LEU A 19 -4.798 -0.513 -6.034 1.00 0.00 O ATOM 279 CB LEU A 19 -5.542 -3.437 -7.733 1.00 0.00 C ATOM 280 CG LEU A 19 -6.935 -3.092 -7.203 1.00 0.00 C ATOM 281 CD1 LEU A 19 -7.028 -3.349 -5.698 1.00 0.00 C ATOM 282 CD2 LEU A 19 -7.319 -1.656 -7.563 1.00 0.00 C ATOM 0 H LEU A 19 -3.126 -3.991 -7.714 1.00 0.00 H new ATOM 0 HA LEU A 19 -4.624 -1.612 -8.244 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.617 -3.618 -8.805 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.222 -4.372 -7.274 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.657 -3.749 -7.688 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.028 -3.096 -5.347 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.828 -4.401 -5.496 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.294 -2.734 -5.178 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.314 -1.437 -7.174 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.598 -0.966 -7.125 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.319 -1.540 -8.647 1.00 0.00 H new ATOM 294 N ALA A 20 -4.318 -2.512 -5.093 1.00 0.00 N ATOM 295 CA ALA A 20 -4.367 -2.007 -3.731 1.00 0.00 C ATOM 296 C ALA A 20 -3.303 -0.922 -3.556 1.00 0.00 C ATOM 297 O ALA A 20 -3.498 0.026 -2.797 1.00 0.00 O ATOM 298 CB ALA A 20 -4.184 -3.167 -2.750 1.00 0.00 C ATOM 0 H ALA A 20 -4.104 -3.506 -5.172 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.337 -1.554 -3.524 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.221 -2.789 -1.728 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.981 -3.896 -2.896 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.220 -3.644 -2.926 1.00 0.00 H new ATOM 304 N TRP A 21 -2.201 -1.097 -4.270 1.00 0.00 N ATOM 305 CA TRP A 21 -1.106 -0.144 -4.203 1.00 0.00 C ATOM 306 C TRP A 21 -1.578 1.164 -4.840 1.00 0.00 C ATOM 307 O TRP A 21 -1.286 2.246 -4.334 1.00 0.00 O ATOM 308 CB TRP A 21 0.154 -0.709 -4.862 1.00 0.00 C ATOM 309 CG TRP A 21 1.210 0.347 -5.193 1.00 0.00 C ATOM 310 CD1 TRP A 21 1.260 1.158 -6.259 1.00 0.00 C ATOM 311 CD2 TRP A 21 2.374 0.675 -4.406 1.00 0.00 C ATOM 312 NE1 TRP A 21 2.366 1.982 -6.216 1.00 0.00 N ATOM 313 CE2 TRP A 21 3.066 1.678 -5.053 1.00 0.00 C ATOM 314 CE3 TRP A 21 2.828 0.141 -3.187 1.00 0.00 C ATOM 315 CZ2 TRP A 21 4.251 2.235 -4.559 1.00 0.00 C ATOM 316 CZ3 TRP A 21 4.014 0.708 -2.706 1.00 0.00 C ATOM 317 CH2 TRP A 21 4.722 1.719 -3.346 1.00 0.00 C ATOM 0 H TRP A 21 -2.043 -1.885 -4.898 1.00 0.00 H new ATOM 0 HA TRP A 21 -0.829 0.053 -3.167 1.00 0.00 H new ATOM 0 HB2 TRP A 21 0.595 -1.454 -4.200 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -0.129 -1.225 -5.779 1.00 0.00 H new ATOM 0 HD1 TRP A 21 0.527 1.166 -7.052 1.00 0.00 H new ATOM 0 HE1 TRP A 21 2.623 2.685 -6.909 1.00 0.00 H new ATOM 0 HE3 TRP A 21 2.303 -0.644 -2.663 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 4.774 3.020 -5.085 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 4.407 0.334 -1.772 1.00 0.00 H new ATOM 0 HH2 TRP A 21 5.631 2.105 -2.909 1.00 0.00 H new ATOM 328 N ASP A 22 -2.301 1.022 -5.942 1.00 0.00 N ATOM 329 CA ASP A 22 -2.816 2.179 -6.653 1.00 0.00 C ATOM 330 C ASP A 22 -3.856 2.887 -5.782 1.00 0.00 C ATOM 331 O ASP A 22 -4.248 4.016 -6.071 1.00 0.00 O ATOM 332 CB ASP A 22 -3.498 1.764 -7.959 1.00 0.00 C ATOM 333 CG ASP A 22 -3.720 2.899 -8.961 1.00 0.00 C ATOM 334 OD1 ASP A 22 -2.980 3.900 -8.858 1.00 0.00 O ATOM 335 OD2 ASP A 22 -4.626 2.739 -9.807 1.00 0.00 O ATOM 0 H ASP A 22 -2.542 0.123 -6.359 1.00 0.00 H new ATOM 0 HA ASP A 22 -1.977 2.838 -6.877 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -2.896 0.991 -8.436 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -4.463 1.315 -7.721 1.00 0.00 H new ATOM 340 N THR A 23 -4.271 2.194 -4.732 1.00 0.00 N ATOM 341 CA THR A 23 -5.257 2.742 -3.816 1.00 0.00 C ATOM 342 C THR A 23 -4.578 3.623 -2.765 1.00 0.00 C ATOM 343 O THR A 23 -4.932 4.790 -2.606 1.00 0.00 O ATOM 344 CB THR A 23 -6.044 1.576 -3.215 1.00 0.00 C ATOM 345 OG1 THR A 23 -7.329 1.674 -3.823 1.00 0.00 O ATOM 346 CG2 THR A 23 -6.323 1.766 -1.722 1.00 0.00 C ATOM 0 H THR A 23 -3.943 1.258 -4.495 1.00 0.00 H new ATOM 0 HA THR A 23 -5.960 3.394 -4.335 1.00 0.00 H new ATOM 0 HB THR A 23 -5.491 0.649 -3.366 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.904 0.953 -3.491 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.884 0.911 -1.345 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.379 1.847 -1.183 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.905 2.676 -1.573 1.00 0.00 H new ATOM 354 N CYS A 24 -3.614 3.030 -2.076 1.00 0.00 N ATOM 355 CA CYS A 24 -2.882 3.746 -1.045 1.00 0.00 C ATOM 356 C CYS A 24 -1.727 4.497 -1.710 1.00 0.00 C ATOM 357 O CYS A 24 -1.757 5.722 -1.816 1.00 0.00 O ATOM 358 CB CYS A 24 -2.392 2.805 0.057 1.00 0.00 C ATOM 359 SG CYS A 24 -0.729 3.194 0.714 1.00 0.00 S ATOM 0 H CYS A 24 -3.323 2.062 -2.212 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.544 4.460 -0.554 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.107 2.828 0.880 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.385 1.786 -0.331 1.00 0.00 H new ATOM 364 N SER A 25 -0.735 3.731 -2.142 1.00 0.00 N ATOM 365 CA SER A 25 0.428 4.308 -2.793 1.00 0.00 C ATOM 366 C SER A 25 0.105 4.625 -4.255 1.00 0.00 C ATOM 367 O SER A 25 0.834 4.217 -5.158 1.00 0.00 O ATOM 368 CB SER A 25 1.631 3.368 -2.707 1.00 0.00 C ATOM 369 OG SER A 25 1.242 2.028 -2.415 1.00 0.00 O ATOM 0 H SER A 25 -0.714 2.715 -2.053 1.00 0.00 H new ATOM 0 HA SER A 25 0.686 5.232 -2.276 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.176 3.390 -3.651 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.314 3.723 -1.936 1.00 0.00 H new ATOM 0 HG SER A 25 1.943 1.412 -2.712 1.00 0.00 H new ATOM 375 N GLY A 26 -0.989 5.349 -4.443 1.00 0.00 N ATOM 376 CA GLY A 26 -1.417 5.725 -5.780 1.00 0.00 C ATOM 377 C GLY A 26 -1.551 7.243 -5.906 1.00 0.00 C ATOM 378 O GLY A 26 -2.015 7.747 -6.928 1.00 0.00 O ATOM 0 H GLY A 26 -1.592 5.685 -3.692 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.698 5.358 -6.512 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.373 5.252 -6.006 1.00 0.00 H new ATOM 410 N ASN A 30 -6.788 5.981 0.042 1.00 0.00 N ATOM 411 CA ASN A 30 -6.489 5.739 1.444 1.00 0.00 C ATOM 412 C ASN A 30 -4.974 5.637 1.627 1.00 0.00 C ATOM 413 O ASN A 30 -4.488 4.753 2.332 1.00 0.00 O ATOM 414 CB ASN A 30 -7.113 4.426 1.921 1.00 0.00 C ATOM 415 CG ASN A 30 -6.372 3.222 1.335 1.00 0.00 C ATOM 416 OD1 ASN A 30 -5.500 3.348 0.491 1.00 0.00 O ATOM 417 ND2 ASN A 30 -6.767 2.052 1.827 1.00 0.00 N ATOM 0 HA ASN A 30 -6.900 6.565 2.025 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.085 4.380 3.010 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -8.162 4.390 1.627 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -6.334 1.189 1.499 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -7.503 2.018 2.532 1.00 0.00 H new ATOM 424 N CYS A 31 -4.269 6.554 0.981 1.00 0.00 N ATOM 425 CA CYS A 31 -2.818 6.578 1.064 1.00 0.00 C ATOM 426 C CYS A 31 -2.425 6.853 2.517 1.00 0.00 C ATOM 427 O CYS A 31 -2.859 7.843 3.104 1.00 0.00 O ATOM 428 CB CYS A 31 -2.214 7.605 0.104 1.00 0.00 C ATOM 429 SG CYS A 31 -1.992 9.278 0.812 1.00 0.00 S ATOM 0 H CYS A 31 -4.675 7.286 0.398 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.417 5.612 0.757 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.246 7.238 -0.236 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.854 7.680 -0.776 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.759 9.657 0.651 1.00 0.00 H new ATOM 434 N GLY A 32 -1.607 5.960 3.054 1.00 0.00 N ATOM 435 CA GLY A 32 -1.150 6.095 4.427 1.00 0.00 C ATOM 436 C GLY A 32 -0.042 5.086 4.737 1.00 0.00 C ATOM 437 O GLY A 32 0.335 4.289 3.879 1.00 0.00 O ATOM 0 H GLY A 32 -1.249 5.140 2.564 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.782 7.107 4.594 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.986 5.943 5.109 1.00 0.00 H new ATOM 441 N THR A 33 0.448 5.153 5.966 1.00 0.00 N ATOM 442 CA THR A 33 1.505 4.255 6.400 1.00 0.00 C ATOM 443 C THR A 33 0.913 2.936 6.900 1.00 0.00 C ATOM 444 O THR A 33 1.647 2.001 7.214 1.00 0.00 O ATOM 445 CB THR A 33 2.341 4.984 7.455 1.00 0.00 C ATOM 446 OG1 THR A 33 2.879 6.104 6.757 1.00 0.00 O ATOM 447 CG2 THR A 33 3.572 4.183 7.882 1.00 0.00 C ATOM 0 H THR A 33 0.133 5.815 6.675 1.00 0.00 H new ATOM 0 HA THR A 33 2.161 3.987 5.572 1.00 0.00 H new ATOM 0 HB THR A 33 1.723 5.192 8.329 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.434 6.634 7.367 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.130 4.745 8.631 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.257 3.229 8.304 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.208 4.004 7.015 1.00 0.00 H new ATOM 455 N VAL A 34 -0.411 2.903 6.959 1.00 0.00 N ATOM 456 CA VAL A 34 -1.110 1.714 7.415 1.00 0.00 C ATOM 457 C VAL A 34 -1.165 0.692 6.278 1.00 0.00 C ATOM 458 O VAL A 34 -1.092 -0.512 6.516 1.00 0.00 O ATOM 459 CB VAL A 34 -2.494 2.093 7.947 1.00 0.00 C ATOM 460 CG1 VAL A 34 -3.339 0.845 8.212 1.00 0.00 C ATOM 461 CG2 VAL A 34 -2.381 2.956 9.204 1.00 0.00 C ATOM 0 H VAL A 34 -1.017 3.681 6.699 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.574 1.250 8.243 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.998 2.683 7.181 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.318 1.142 8.589 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.462 0.285 7.285 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.840 0.218 8.951 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.379 3.211 9.561 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.849 2.403 9.978 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.835 3.870 8.970 1.00 0.00 H new ATOM 471 N CYS A 35 -1.295 1.211 5.065 1.00 0.00 N ATOM 472 CA CYS A 35 -1.361 0.358 3.890 1.00 0.00 C ATOM 473 C CYS A 35 -0.037 -0.399 3.771 1.00 0.00 C ATOM 474 O CYS A 35 0.063 -1.366 3.018 1.00 0.00 O ATOM 475 CB CYS A 35 -1.676 1.161 2.626 1.00 0.00 C ATOM 476 SG CYS A 35 -0.337 1.184 1.378 1.00 0.00 S ATOM 0 H CYS A 35 -1.356 2.210 4.871 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.177 -0.356 4.000 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.575 0.751 2.166 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.905 2.188 2.912 1.00 0.00 H new ATOM 481 N CYS A 36 0.946 0.070 4.525 1.00 0.00 N ATOM 482 CA CYS A 36 2.260 -0.551 4.513 1.00 0.00 C ATOM 483 C CYS A 36 2.093 -2.034 4.849 1.00 0.00 C ATOM 484 O CYS A 36 2.288 -2.894 3.992 1.00 0.00 O ATOM 485 CB CYS A 36 3.224 0.148 5.473 1.00 0.00 C ATOM 486 SG CYS A 36 3.500 1.924 5.128 1.00 0.00 S ATOM 0 H CYS A 36 0.859 0.873 5.148 1.00 0.00 H new ATOM 0 HA CYS A 36 2.704 -0.452 3.522 1.00 0.00 H new ATOM 0 HB2 CYS A 36 2.841 0.045 6.488 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.184 -0.367 5.440 1.00 0.00 H new ATOM 0 HG CYS A 36 4.706 2.095 4.673 1.00 0.00 H new ATOM 491 N GLY A 37 1.735 -2.287 6.099 1.00 0.00 N ATOM 492 CA GLY A 37 1.540 -3.652 6.560 1.00 0.00 C ATOM 493 C GLY A 37 0.059 -4.035 6.528 1.00 0.00 C ATOM 494 O GLY A 37 -0.456 -4.618 7.481 1.00 0.00 O ATOM 0 H GLY A 37 1.575 -1.571 6.807 1.00 0.00 H new ATOM 0 HA2 GLY A 37 2.110 -4.337 5.932 1.00 0.00 H new ATOM 0 HA3 GLY A 37 1.924 -3.755 7.575 1.00 0.00 H new ATOM 498 N GLN A 38 -0.584 -3.692 5.422 1.00 0.00 N ATOM 499 CA GLN A 38 -1.996 -3.992 5.253 1.00 0.00 C ATOM 500 C GLN A 38 -2.209 -4.863 4.012 1.00 0.00 C ATOM 501 O GLN A 38 -3.070 -5.741 4.006 1.00 0.00 O ATOM 502 CB GLN A 38 -2.824 -2.709 5.171 1.00 0.00 C ATOM 503 CG GLN A 38 -4.309 -2.998 5.400 1.00 0.00 C ATOM 504 CD GLN A 38 -4.820 -2.281 6.651 1.00 0.00 C ATOM 505 OE1 GLN A 38 -5.626 -1.367 6.589 1.00 0.00 O ATOM 506 NE2 GLN A 38 -4.309 -2.745 7.788 1.00 0.00 N ATOM 0 H GLN A 38 -0.153 -3.209 4.634 1.00 0.00 H new ATOM 0 HA GLN A 38 -2.336 -4.549 6.126 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -2.470 -1.996 5.915 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -2.687 -2.245 4.194 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -4.884 -2.676 4.532 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -4.462 -4.072 5.504 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -3.638 -3.513 7.770 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -4.588 -2.333 8.678 1.00 0.00 H new ATOM 515 N CYS A 39 -1.409 -4.588 2.992 1.00 0.00 N ATOM 516 CA CYS A 39 -1.499 -5.335 1.749 1.00 0.00 C ATOM 517 C CYS A 39 -0.112 -5.891 1.421 1.00 0.00 C ATOM 518 O CYS A 39 0.015 -7.032 0.982 1.00 0.00 O ATOM 519 CB CYS A 39 -2.053 -4.475 0.611 1.00 0.00 C ATOM 520 SG CYS A 39 -3.759 -3.866 0.870 1.00 0.00 S ATOM 0 H CYS A 39 -0.696 -3.859 3.001 1.00 0.00 H new ATOM 0 HA CYS A 39 -2.201 -6.160 1.868 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.394 -3.618 0.468 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.026 -5.056 -0.311 1.00 0.00 H new ATOM 525 N PHE A 40 0.893 -5.057 1.647 1.00 0.00 N ATOM 526 CA PHE A 40 2.266 -5.451 1.381 1.00 0.00 C ATOM 527 C PHE A 40 3.079 -5.513 2.675 1.00 0.00 C ATOM 528 O PHE A 40 2.558 -5.236 3.754 1.00 0.00 O ATOM 529 CB PHE A 40 2.868 -4.383 0.465 1.00 0.00 C ATOM 530 CG PHE A 40 1.858 -3.735 -0.484 1.00 0.00 C ATOM 531 CD1 PHE A 40 1.112 -2.678 -0.064 1.00 0.00 C ATOM 532 CD2 PHE A 40 1.704 -4.217 -1.747 1.00 0.00 C ATOM 533 CE1 PHE A 40 0.174 -2.077 -0.945 1.00 0.00 C ATOM 534 CE2 PHE A 40 0.766 -3.616 -2.627 1.00 0.00 C ATOM 535 CZ PHE A 40 0.021 -2.558 -2.207 1.00 0.00 C ATOM 0 H PHE A 40 0.784 -4.111 2.011 1.00 0.00 H new ATOM 0 HA PHE A 40 2.287 -6.440 0.923 1.00 0.00 H new ATOM 0 HB2 PHE A 40 3.323 -3.607 1.080 1.00 0.00 H new ATOM 0 HB3 PHE A 40 3.667 -4.833 -0.124 1.00 0.00 H new ATOM 0 HD1 PHE A 40 1.233 -2.296 0.939 1.00 0.00 H new ATOM 0 HD2 PHE A 40 2.295 -5.057 -2.080 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -0.418 -1.237 -0.612 1.00 0.00 H new ATOM 0 HE2 PHE A 40 0.644 -3.999 -3.630 1.00 0.00 H new ATOM 0 HZ PHE A 40 -0.692 -2.100 -2.876 1.00 0.00 H new ATOM 545 N SER A 41 4.344 -5.878 2.525 1.00 0.00 N ATOM 546 CA SER A 41 5.235 -5.979 3.668 1.00 0.00 C ATOM 547 C SER A 41 6.625 -5.461 3.296 1.00 0.00 C ATOM 548 O SER A 41 6.978 -5.408 2.119 1.00 0.00 O ATOM 549 CB SER A 41 5.323 -7.422 4.171 1.00 0.00 C ATOM 550 OG SER A 41 4.299 -7.721 5.116 1.00 0.00 O ATOM 0 H SER A 41 4.773 -6.107 1.629 1.00 0.00 H new ATOM 0 HA SER A 41 4.830 -5.366 4.473 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.247 -8.106 3.326 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.298 -7.588 4.629 1.00 0.00 H new ATOM 0 HG SER A 41 4.388 -8.651 5.412 1.00 0.00 H new ATOM 556 N PHE A 42 7.378 -5.092 4.322 1.00 0.00 N ATOM 557 CA PHE A 42 8.723 -4.580 4.118 1.00 0.00 C ATOM 558 C PHE A 42 9.570 -5.568 3.314 1.00 0.00 C ATOM 559 O PHE A 42 9.301 -6.769 3.318 1.00 0.00 O ATOM 560 CB PHE A 42 9.348 -4.400 5.503 1.00 0.00 C ATOM 561 CG PHE A 42 9.900 -2.996 5.758 1.00 0.00 C ATOM 562 CD1 PHE A 42 9.048 -1.958 5.970 1.00 0.00 C ATOM 563 CD2 PHE A 42 11.244 -2.786 5.773 1.00 0.00 C ATOM 564 CE1 PHE A 42 9.561 -0.655 6.207 1.00 0.00 C ATOM 565 CE2 PHE A 42 11.757 -1.484 6.010 1.00 0.00 C ATOM 566 CZ PHE A 42 10.904 -0.445 6.222 1.00 0.00 C ATOM 0 H PHE A 42 7.082 -5.137 5.297 1.00 0.00 H new ATOM 0 HA PHE A 42 8.684 -3.642 3.564 1.00 0.00 H new ATOM 0 HB2 PHE A 42 8.599 -4.628 6.261 1.00 0.00 H new ATOM 0 HB3 PHE A 42 10.154 -5.124 5.624 1.00 0.00 H new ATOM 0 HD1 PHE A 42 7.981 -2.124 5.958 1.00 0.00 H new ATOM 0 HD2 PHE A 42 11.921 -3.610 5.604 1.00 0.00 H new ATOM 0 HE1 PHE A 42 8.884 0.169 6.375 1.00 0.00 H new ATOM 0 HE2 PHE A 42 12.824 -1.318 6.022 1.00 0.00 H new ATOM 0 HZ PHE A 42 11.294 0.546 6.402 1.00 0.00 H new ATOM 576 N PRO A 43 10.603 -5.013 2.626 1.00 0.00 N ATOM 577 CA PRO A 43 10.852 -3.582 2.675 1.00 0.00 C ATOM 578 C PRO A 43 9.832 -2.819 1.829 1.00 0.00 C ATOM 579 O PRO A 43 9.965 -1.612 1.628 1.00 0.00 O ATOM 580 CB PRO A 43 12.279 -3.414 2.181 1.00 0.00 C ATOM 581 CG PRO A 43 12.616 -4.696 1.437 1.00 0.00 C ATOM 582 CD PRO A 43 11.558 -5.729 1.785 1.00 0.00 C ATOM 0 HA PRO A 43 10.741 -3.170 3.678 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.366 -2.548 1.525 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.964 -3.254 3.013 1.00 0.00 H new ATOM 0 HG2 PRO A 43 12.637 -4.519 0.362 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.606 -5.053 1.721 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.079 -6.123 0.889 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.992 -6.578 2.313 1.00 0.00 H new ATOM 590 N VAL A 44 8.836 -3.553 1.354 1.00 0.00 N ATOM 591 CA VAL A 44 7.794 -2.960 0.534 1.00 0.00 C ATOM 592 C VAL A 44 6.915 -2.060 1.405 1.00 0.00 C ATOM 593 O VAL A 44 6.488 -0.992 0.968 1.00 0.00 O ATOM 594 CB VAL A 44 7.003 -4.057 -0.182 1.00 0.00 C ATOM 595 CG1 VAL A 44 6.327 -3.512 -1.442 1.00 0.00 C ATOM 596 CG2 VAL A 44 7.900 -5.251 -0.514 1.00 0.00 C ATOM 0 H VAL A 44 8.729 -4.553 1.522 1.00 0.00 H new ATOM 0 HA VAL A 44 8.231 -2.333 -0.243 1.00 0.00 H new ATOM 0 HB VAL A 44 6.221 -4.403 0.495 1.00 0.00 H new ATOM 0 HG11 VAL A 44 5.772 -4.312 -1.932 1.00 0.00 H new ATOM 0 HG12 VAL A 44 5.642 -2.709 -1.169 1.00 0.00 H new ATOM 0 HG13 VAL A 44 7.085 -3.126 -2.124 1.00 0.00 H new ATOM 0 HG21 VAL A 44 7.314 -6.016 -1.022 1.00 0.00 H new ATOM 0 HG22 VAL A 44 8.713 -4.926 -1.163 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.313 -5.663 0.407 1.00 0.00 H new ATOM 606 N SER A 45 6.670 -2.525 2.621 1.00 0.00 N ATOM 607 CA SER A 45 5.849 -1.776 3.557 1.00 0.00 C ATOM 608 C SER A 45 6.379 -0.347 3.691 1.00 0.00 C ATOM 609 O SER A 45 5.666 0.542 4.152 1.00 0.00 O ATOM 610 CB SER A 45 5.813 -2.459 4.926 1.00 0.00 C ATOM 611 OG SER A 45 5.894 -1.519 5.994 1.00 0.00 O ATOM 0 H SER A 45 7.026 -3.411 2.980 1.00 0.00 H new ATOM 0 HA SER A 45 4.831 -1.744 3.169 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.893 -3.035 5.019 1.00 0.00 H new ATOM 0 HB3 SER A 45 6.640 -3.165 5.001 1.00 0.00 H new ATOM 0 HG SER A 45 5.866 -1.994 6.851 1.00 0.00 H new ATOM 617 N GLN A 46 7.626 -0.172 3.279 1.00 0.00 N ATOM 618 CA GLN A 46 8.260 1.134 3.347 1.00 0.00 C ATOM 619 C GLN A 46 7.962 1.935 2.078 1.00 0.00 C ATOM 620 O GLN A 46 7.996 3.165 2.093 1.00 0.00 O ATOM 621 CB GLN A 46 9.768 1.001 3.570 1.00 0.00 C ATOM 622 CG GLN A 46 10.292 2.127 4.464 1.00 0.00 C ATOM 623 CD GLN A 46 11.787 2.356 4.237 1.00 0.00 C ATOM 624 OE1 GLN A 46 12.451 1.629 3.516 1.00 0.00 O ATOM 625 NE2 GLN A 46 12.279 3.404 4.891 1.00 0.00 N ATOM 0 H GLN A 46 8.214 -0.913 2.897 1.00 0.00 H new ATOM 0 HA GLN A 46 7.846 1.673 4.199 1.00 0.00 H new ATOM 0 HB2 GLN A 46 9.988 0.036 4.028 1.00 0.00 H new ATOM 0 HB3 GLN A 46 10.284 1.024 2.610 1.00 0.00 H new ATOM 0 HG2 GLN A 46 9.744 3.046 4.256 1.00 0.00 H new ATOM 0 HG3 GLN A 46 10.113 1.879 5.510 1.00 0.00 H new ATOM 0 HE21 GLN A 46 11.668 3.971 5.478 1.00 0.00 H new ATOM 0 HE22 GLN A 46 13.267 3.641 4.805 1.00 0.00 H new ATOM 634 N SER A 47 7.677 1.206 1.009 1.00 0.00 N ATOM 635 CA SER A 47 7.373 1.833 -0.266 1.00 0.00 C ATOM 636 C SER A 47 5.961 2.421 -0.237 1.00 0.00 C ATOM 637 O SER A 47 5.720 3.493 -0.789 1.00 0.00 O ATOM 638 CB SER A 47 7.509 0.835 -1.417 1.00 0.00 C ATOM 639 OG SER A 47 6.512 -0.182 -1.363 1.00 0.00 O ATOM 0 H SER A 47 7.650 0.186 1.000 1.00 0.00 H new ATOM 0 HA SER A 47 8.091 2.637 -0.431 1.00 0.00 H new ATOM 0 HB2 SER A 47 7.435 1.365 -2.367 1.00 0.00 H new ATOM 0 HB3 SER A 47 8.497 0.376 -1.384 1.00 0.00 H new ATOM 0 HG SER A 47 6.730 -0.816 -0.648 1.00 0.00 H new ATOM 645 N CYS A 48 5.065 1.693 0.413 1.00 0.00 N ATOM 646 CA CYS A 48 3.683 2.129 0.522 1.00 0.00 C ATOM 647 C CYS A 48 3.671 3.552 1.083 1.00 0.00 C ATOM 648 O CYS A 48 3.267 4.490 0.397 1.00 0.00 O ATOM 649 CB CYS A 48 2.853 1.170 1.378 1.00 0.00 C ATOM 650 SG CYS A 48 1.344 1.904 2.108 1.00 0.00 S ATOM 0 H CYS A 48 5.269 0.804 0.870 1.00 0.00 H new ATOM 0 HA CYS A 48 3.219 2.125 -0.464 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.565 0.315 0.766 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.481 0.788 2.183 1.00 0.00 H new ATOM 655 N ALA A 49 4.118 3.668 2.325 1.00 0.00 N ATOM 656 CA ALA A 49 4.164 4.961 2.986 1.00 0.00 C ATOM 657 C ALA A 49 5.029 5.919 2.165 1.00 0.00 C ATOM 658 O ALA A 49 4.959 7.134 2.345 1.00 0.00 O ATOM 659 CB ALA A 49 4.682 4.786 4.415 1.00 0.00 C ATOM 0 H ALA A 49 4.452 2.888 2.891 1.00 0.00 H new ATOM 0 HA ALA A 49 3.166 5.394 3.052 1.00 0.00 H new ATOM 0 HB1 ALA A 49 4.717 5.756 4.911 1.00 0.00 H new ATOM 0 HB2 ALA A 49 4.016 4.121 4.965 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.683 4.356 4.389 1.00 0.00 H new ATOM 665 N GLY A 50 5.825 5.336 1.280 1.00 0.00 N ATOM 666 CA GLY A 50 6.704 6.122 0.431 1.00 0.00 C ATOM 667 C GLY A 50 5.939 6.703 -0.760 1.00 0.00 C ATOM 668 O GLY A 50 5.940 7.915 -0.971 1.00 0.00 O ATOM 0 H GLY A 50 5.879 4.328 1.133 1.00 0.00 H new ATOM 0 HA2 GLY A 50 7.149 6.930 1.011 1.00 0.00 H new ATOM 0 HA3 GLY A 50 7.523 5.498 0.073 1.00 0.00 H new ATOM 672 N MET A 51 5.304 5.812 -1.506 1.00 0.00 N ATOM 673 CA MET A 51 4.536 6.221 -2.670 1.00 0.00 C ATOM 674 C MET A 51 3.116 6.630 -2.275 1.00 0.00 C ATOM 675 O MET A 51 2.235 6.731 -3.127 1.00 0.00 O ATOM 676 CB MET A 51 4.475 5.067 -3.673 1.00 0.00 C ATOM 677 CG MET A 51 3.809 5.509 -4.978 1.00 0.00 C ATOM 678 SD MET A 51 4.952 5.332 -6.337 1.00 0.00 S ATOM 679 CE MET A 51 4.095 6.273 -7.588 1.00 0.00 C ATOM 0 H MET A 51 5.305 4.808 -1.327 1.00 0.00 H new ATOM 0 HA MET A 51 5.029 7.082 -3.122 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.483 4.706 -3.879 1.00 0.00 H new ATOM 0 HB3 MET A 51 3.920 4.234 -3.241 1.00 0.00 H new ATOM 0 HG2 MET A 51 2.917 4.910 -5.162 1.00 0.00 H new ATOM 0 HG3 MET A 51 3.485 6.547 -4.897 1.00 0.00 H new ATOM 0 HE1 MET A 51 4.676 6.266 -8.510 1.00 0.00 H new ATOM 0 HE2 MET A 51 3.117 5.828 -7.771 1.00 0.00 H new ATOM 0 HE3 MET A 51 3.968 7.301 -7.247 1.00 0.00 H new ATOM 689 N ALA A 52 2.937 6.853 -0.981 1.00 0.00 N ATOM 690 CA ALA A 52 1.639 7.249 -0.462 1.00 0.00 C ATOM 691 C ALA A 52 1.530 8.774 -0.483 1.00 0.00 C ATOM 692 O ALA A 52 0.742 9.354 0.264 1.00 0.00 O ATOM 693 CB ALA A 52 1.453 6.670 0.942 1.00 0.00 C ATOM 0 H ALA A 52 3.670 6.767 -0.277 1.00 0.00 H new ATOM 0 HA ALA A 52 0.838 6.853 -1.087 1.00 0.00 H new ATOM 0 HB1 ALA A 52 0.479 6.967 1.332 1.00 0.00 H new ATOM 0 HB2 ALA A 52 1.510 5.582 0.898 1.00 0.00 H new ATOM 0 HB3 ALA A 52 2.237 7.048 1.598 1.00 0.00 H new