USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 323 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 2 SER OG : rot -86:sc= 1.11 USER MOD Set 1.2: A 13 TYR OH : rot -77:sc= -1.07 USER MOD Set 2.1: A 6 ASN : amide:sc= -2.42 K(o=-2.7,f=0.97) USER MOD Set 2.2: A 8 THR OG1 : rot 180:sc= -0.297 USER MOD Set 3.1: A 7 THR OG1 : rot 180:sc= 0.532 USER MOD Set 3.2: A 46 LYS NZ :NH3+ -176:sc= 0.511 (180deg=0) USER MOD Single : A 1 LYS N :NH3+ -110:sc= 0.0768 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 157:sc= -0.039 (180deg=-0.244) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= -1.35 K(o=-1.3,f=-2.4!) USER MOD Single : A 15 THR OG1 : rot 73:sc= 0.47 USER MOD Single : A 22 SER OG : rot 180:sc= 0.232 USER MOD Single : A 24 GLN : amide:sc= -0.0927 K(o=-0.093,f=-1.3) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 128:sc= -0.937 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.0458 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -0.725 3.030 5.493 1.00 0.00 N ATOM 2 CA LYS A 1 0.582 2.952 4.933 1.00 0.00 C ATOM 3 C LYS A 1 0.871 1.553 4.410 1.00 0.00 C ATOM 4 O LYS A 1 0.257 0.582 4.820 1.00 0.00 O ATOM 5 CB LYS A 1 1.566 3.328 6.034 1.00 0.00 C ATOM 6 CG LYS A 1 2.989 3.504 5.532 1.00 0.00 C ATOM 7 CD LYS A 1 3.672 4.687 6.208 1.00 0.00 C ATOM 8 CE LYS A 1 4.562 5.441 5.230 1.00 0.00 C ATOM 9 NZ LYS A 1 3.770 6.147 4.187 1.00 0.00 N ATOM 0 H1 LYS A 1 -1.332 3.610 4.879 1.00 0.00 H new ATOM 0 H2 LYS A 1 -1.126 2.074 5.572 1.00 0.00 H new ATOM 0 H3 LYS A 1 -0.673 3.463 6.437 1.00 0.00 H new ATOM 0 HA LYS A 1 0.672 3.631 4.085 1.00 0.00 H new ATOM 0 HB2 LYS A 1 1.237 4.254 6.505 1.00 0.00 H new ATOM 0 HB3 LYS A 1 1.552 2.556 6.804 1.00 0.00 H new ATOM 0 HG2 LYS A 1 3.559 2.595 5.722 1.00 0.00 H new ATOM 0 HG3 LYS A 1 2.980 3.655 4.452 1.00 0.00 H new ATOM 0 HD2 LYS A 1 2.919 5.362 6.613 1.00 0.00 H new ATOM 0 HD3 LYS A 1 4.269 4.334 7.049 1.00 0.00 H new ATOM 0 HE2 LYS A 1 5.169 6.164 5.775 1.00 0.00 H new ATOM 0 HE3 LYS A 1 5.249 4.743 4.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 4.331 6.932 3.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 3.529 5.482 3.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 2.896 6.522 4.609 1.00 0.00 H new ATOM 25 N SER A 2 1.834 1.464 3.497 1.00 0.00 N ATOM 26 CA SER A 2 2.214 0.183 2.915 1.00 0.00 C ATOM 27 C SER A 2 3.439 0.339 2.019 1.00 0.00 C ATOM 28 O SER A 2 3.796 1.446 1.626 1.00 0.00 O ATOM 29 CB SER A 2 1.050 -0.339 2.118 1.00 0.00 C ATOM 30 OG SER A 2 0.576 -1.521 2.722 1.00 0.00 O ATOM 0 H SER A 2 2.363 2.262 3.146 1.00 0.00 H new ATOM 0 HA SER A 2 2.470 -0.518 3.709 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.257 0.407 2.077 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.355 -0.537 1.091 1.00 0.00 H new ATOM 0 HG SER A 2 1.088 -2.287 2.388 1.00 0.00 H new ATOM 36 N CYS A 3 4.081 -0.700 1.700 1.00 0.00 N ATOM 37 CA CYS A 3 5.270 -0.693 0.856 1.00 0.00 C ATOM 38 C CYS A 3 4.928 -1.123 -0.488 1.00 0.00 C ATOM 39 O CYS A 3 4.785 -2.309 -0.769 1.00 0.00 O ATOM 40 CB CYS A 3 6.341 -1.612 1.443 1.00 0.00 C ATOM 41 SG CYS A 3 7.770 -0.733 2.142 1.00 0.00 S ATOM 0 H CYS A 3 3.813 -1.633 2.013 1.00 0.00 H new ATOM 0 HA CYS A 3 5.664 0.322 0.814 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.890 -2.227 2.222 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.690 -2.289 0.664 1.00 0.00 H new ATOM 46 N CYS A 4 4.805 -0.166 -1.380 1.00 0.00 N ATOM 47 CA CYS A 4 4.495 -0.420 -2.776 1.00 0.00 C ATOM 48 C CYS A 4 5.743 -0.318 -3.648 1.00 0.00 C ATOM 49 O CYS A 4 6.696 0.295 -3.297 1.00 0.00 O ATOM 50 CB CYS A 4 3.424 0.472 -3.284 1.00 0.00 C ATOM 51 SG CYS A 4 1.723 0.048 -2.801 1.00 0.00 S ATOM 0 H CYS A 4 4.918 0.823 -1.158 1.00 0.00 H new ATOM 0 HA CYS A 4 4.120 -1.442 -2.833 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.633 1.486 -2.943 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.477 0.484 -4.373 1.00 0.00 H new ATOM 56 N PRO A 5 5.756 -1.015 -4.795 1.00 0.00 N ATOM 57 CA PRO A 5 6.898 -1.004 -5.718 1.00 0.00 C ATOM 58 C PRO A 5 7.173 0.311 -6.277 1.00 0.00 C ATOM 59 O PRO A 5 8.295 0.802 -6.195 1.00 0.00 O ATOM 60 CB PRO A 5 6.471 -1.952 -6.841 1.00 0.00 C ATOM 61 CG PRO A 5 4.983 -2.030 -6.744 1.00 0.00 C ATOM 62 CD PRO A 5 4.661 -1.867 -5.284 1.00 0.00 C ATOM 0 HA PRO A 5 7.813 -1.296 -5.202 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.783 -1.574 -7.815 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.925 -2.935 -6.720 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.510 -1.248 -7.339 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.616 -2.984 -7.122 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.688 -1.398 -5.135 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.635 -2.826 -4.767 1.00 0.00 H new ATOM 70 N ASN A 6 6.142 0.930 -6.843 1.00 0.00 N ATOM 71 CA ASN A 6 6.284 2.263 -7.412 1.00 0.00 C ATOM 72 C ASN A 6 5.065 3.126 -7.092 1.00 0.00 C ATOM 73 O ASN A 6 4.016 2.613 -6.704 1.00 0.00 O ATOM 74 CB ASN A 6 6.481 2.187 -8.928 1.00 0.00 C ATOM 75 CG ASN A 6 5.703 1.051 -9.566 1.00 0.00 C ATOM 76 OD1 ASN A 6 6.286 0.128 -10.099 1.00 0.00 O ATOM 77 ND2 ASN A 6 4.380 1.134 -9.509 1.00 0.00 N ATOM 0 H ASN A 6 5.206 0.532 -6.919 1.00 0.00 H new ATOM 0 HA ASN A 6 7.165 2.722 -6.964 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.172 3.131 -9.378 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.542 2.062 -9.146 1.00 0.00 H new ATOM 0 HD21 ASN A 6 3.805 0.401 -9.925 1.00 0.00 H new ATOM 0 HD22 ASN A 6 3.938 1.930 -9.050 1.00 0.00 H new ATOM 84 N THR A 7 5.214 4.439 -7.255 1.00 0.00 N ATOM 85 CA THR A 7 4.129 5.381 -6.979 1.00 0.00 C ATOM 86 C THR A 7 2.811 4.913 -7.583 1.00 0.00 C ATOM 87 O THR A 7 1.733 5.248 -7.088 1.00 0.00 O ATOM 88 CB THR A 7 4.493 6.766 -7.519 1.00 0.00 C ATOM 89 OG1 THR A 7 5.862 7.042 -7.324 1.00 0.00 O ATOM 90 CG2 THR A 7 3.693 7.883 -6.877 1.00 0.00 C ATOM 0 H THR A 7 6.077 4.876 -7.578 1.00 0.00 H new ATOM 0 HA THR A 7 3.997 5.434 -5.898 1.00 0.00 H new ATOM 0 HB THR A 7 4.254 6.734 -8.582 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.070 7.932 -7.679 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.997 8.839 -7.302 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.631 7.724 -7.064 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.875 7.889 -5.802 1.00 0.00 H new ATOM 98 N THR A 8 2.905 4.132 -8.650 1.00 0.00 N ATOM 99 CA THR A 8 1.720 3.613 -9.320 1.00 0.00 C ATOM 100 C THR A 8 0.885 2.782 -8.355 1.00 0.00 C ATOM 101 O THR A 8 -0.246 2.968 -8.246 1.00 0.00 O ATOM 102 CB THR A 8 2.116 2.767 -10.532 1.00 0.00 C ATOM 103 OG1 THR A 8 3.373 3.170 -11.037 1.00 0.00 O ATOM 104 CG2 THR A 8 1.120 2.843 -11.667 1.00 0.00 C ATOM 0 H THR A 8 3.789 3.844 -9.070 1.00 0.00 H new ATOM 0 HA THR A 8 1.124 4.458 -9.663 1.00 0.00 H new ATOM 0 HB THR A 8 2.149 1.740 -10.167 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.608 2.615 -11.810 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.462 2.220 -12.494 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.149 2.488 -11.323 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.030 3.876 -12.004 1.00 0.00 H new ATOM 112 N GLY A 9 1.544 1.874 -7.648 1.00 0.00 N ATOM 113 CA GLY A 9 0.856 1.037 -6.689 1.00 0.00 C ATOM 114 C GLY A 9 0.140 1.857 -5.642 1.00 0.00 C ATOM 115 O GLY A 9 -0.906 1.554 -5.272 1.00 0.00 O ATOM 0 H GLY A 9 2.547 1.703 -7.723 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.137 0.403 -7.209 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.573 0.374 -6.204 1.00 0.00 H new ATOM 119 N ARG A 10 0.801 2.909 -5.175 1.00 0.00 N ATOM 120 CA ARG A 10 0.229 3.785 -4.176 1.00 0.00 C ATOM 121 C ARG A 10 -1.028 4.338 -4.687 1.00 0.00 C ATOM 122 O ARG A 10 -1.918 4.674 -3.903 1.00 0.00 O ATOM 123 CB ARG A 10 1.169 4.940 -3.847 1.00 0.00 C ATOM 124 CG ARG A 10 2.078 4.648 -2.661 1.00 0.00 C ATOM 125 CD ARG A 10 1.293 4.594 -1.359 1.00 0.00 C ATOM 126 NE ARG A 10 1.451 5.821 -0.584 1.00 0.00 N ATOM 127 CZ ARG A 10 0.858 6.036 0.506 1.00 0.00 C ATOM 128 NH1 ARG A 10 0.112 5.105 1.040 1.00 0.00 N ATOM 129 NH2 ARG A 10 1.055 7.177 1.147 1.00 0.00 N ATOM 0 H ARG A 10 1.739 3.172 -5.478 1.00 0.00 H new ATOM 0 HA ARG A 10 0.060 3.203 -3.270 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.781 5.163 -4.721 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.579 5.832 -3.635 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.590 3.699 -2.818 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.847 5.417 -2.592 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.237 4.434 -1.577 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.629 3.743 -0.766 1.00 0.00 H new ATOM 0 HE ARG A 10 2.075 6.543 -0.945 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.010 4.204 0.574 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.368 5.280 1.923 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.685 7.878 0.758 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.577 7.355 2.030 1.00 0.00 H new ATOM 143 N ASN A 11 -1.160 4.403 -6.013 1.00 0.00 N ATOM 144 CA ASN A 11 -2.385 4.887 -6.630 1.00 0.00 C ATOM 145 C ASN A 11 -3.518 3.915 -6.359 1.00 0.00 C ATOM 146 O ASN A 11 -4.581 4.298 -5.875 1.00 0.00 O ATOM 147 CB ASN A 11 -2.188 5.063 -8.134 1.00 0.00 C ATOM 148 CG ASN A 11 -2.882 6.304 -8.671 1.00 0.00 C ATOM 149 OD1 ASN A 11 -4.048 6.253 -9.057 1.00 0.00 O ATOM 150 ND2 ASN A 11 -2.169 7.419 -8.690 1.00 0.00 N ATOM 0 H ASN A 11 -0.434 4.127 -6.674 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.638 5.855 -6.199 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.122 5.124 -8.353 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.570 4.184 -8.653 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.584 8.284 -9.035 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.204 7.413 -8.359 1.00 0.00 H new ATOM 157 N ILE A 12 -3.272 2.644 -6.656 1.00 0.00 N ATOM 158 CA ILE A 12 -4.252 1.600 -6.431 1.00 0.00 C ATOM 159 C ILE A 12 -4.589 1.505 -4.948 1.00 0.00 C ATOM 160 O ILE A 12 -5.753 1.438 -4.559 1.00 0.00 O ATOM 161 CB ILE A 12 -3.744 0.246 -6.915 1.00 0.00 C ATOM 162 CG1 ILE A 12 -3.209 0.350 -8.345 1.00 0.00 C ATOM 163 CG2 ILE A 12 -4.857 -0.719 -6.838 1.00 0.00 C ATOM 164 CD1 ILE A 12 -1.888 -0.290 -8.546 1.00 0.00 C ATOM 0 H ILE A 12 -2.393 2.315 -7.056 1.00 0.00 H new ATOM 0 HA ILE A 12 -5.145 1.861 -6.999 1.00 0.00 H new ATOM 0 HB ILE A 12 -2.921 -0.090 -6.285 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -3.929 -0.106 -9.025 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -3.136 1.403 -8.618 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -4.516 -1.696 -7.180 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -5.202 -0.796 -5.807 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -5.677 -0.379 -7.470 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.581 -0.172 -9.585 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.152 0.181 -7.894 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.958 -1.351 -8.307 1.00 0.00 H new ATOM 176 N TYR A 13 -3.543 1.523 -4.121 1.00 0.00 N ATOM 177 CA TYR A 13 -3.711 1.459 -2.678 1.00 0.00 C ATOM 178 C TYR A 13 -4.590 2.609 -2.208 1.00 0.00 C ATOM 179 O TYR A 13 -5.412 2.449 -1.303 1.00 0.00 O ATOM 180 CB TYR A 13 -2.346 1.529 -1.999 1.00 0.00 C ATOM 181 CG TYR A 13 -2.132 0.471 -0.940 1.00 0.00 C ATOM 182 CD1 TYR A 13 -2.483 0.696 0.298 1.00 0.00 C ATOM 183 CD2 TYR A 13 -1.574 -0.682 -1.266 1.00 0.00 C ATOM 184 CE1 TYR A 13 -2.284 -0.195 1.269 1.00 0.00 C ATOM 185 CE2 TYR A 13 -1.369 -1.650 -0.307 1.00 0.00 C ATOM 186 CZ TYR A 13 -1.730 -1.398 0.920 1.00 0.00 C ATOM 187 OH TYR A 13 -1.530 -2.359 1.880 1.00 0.00 O ATOM 0 H TYR A 13 -2.573 1.581 -4.430 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.192 0.518 -2.412 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.569 1.432 -2.757 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.227 2.513 -1.545 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.951 1.638 0.543 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.278 -0.866 -2.288 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.550 0.023 2.293 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.919 -2.597 -0.566 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.740 -2.130 2.413 1.00 0.00 H new ATOM 197 N ASN A 14 -4.408 3.761 -2.833 1.00 0.00 N ATOM 198 CA ASN A 14 -5.170 4.950 -2.490 1.00 0.00 C ATOM 199 C ASN A 14 -6.614 4.821 -2.973 1.00 0.00 C ATOM 200 O ASN A 14 -7.551 5.079 -2.216 1.00 0.00 O ATOM 201 CB ASN A 14 -4.521 6.191 -3.095 1.00 0.00 C ATOM 202 CG ASN A 14 -3.833 7.048 -2.051 1.00 0.00 C ATOM 203 OD1 ASN A 14 -4.477 7.818 -1.343 1.00 0.00 O ATOM 204 ND2 ASN A 14 -2.514 6.908 -1.953 1.00 0.00 N ATOM 0 H ASN A 14 -3.734 3.898 -3.586 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.175 5.052 -1.405 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -3.794 5.887 -3.849 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.281 6.783 -3.605 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.993 7.454 -1.267 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.024 6.255 -2.564 1.00 0.00 H new ATOM 211 N THR A 15 -6.794 4.414 -4.227 1.00 0.00 N ATOM 212 CA THR A 15 -8.133 4.242 -4.784 1.00 0.00 C ATOM 213 C THR A 15 -8.930 3.262 -3.941 1.00 0.00 C ATOM 214 O THR A 15 -10.146 3.381 -3.799 1.00 0.00 O ATOM 215 CB THR A 15 -8.061 3.756 -6.229 1.00 0.00 C ATOM 216 OG1 THR A 15 -6.847 4.168 -6.837 1.00 0.00 O ATOM 217 CG2 THR A 15 -9.197 4.258 -7.090 1.00 0.00 C ATOM 0 H THR A 15 -6.035 4.198 -4.873 1.00 0.00 H new ATOM 0 HA THR A 15 -8.635 5.209 -4.772 1.00 0.00 H new ATOM 0 HB THR A 15 -8.126 2.670 -6.170 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.105 3.636 -6.480 1.00 0.00 H new ATOM 0 HG21 THR A 15 -9.082 3.874 -8.104 1.00 0.00 H new ATOM 0 HG22 THR A 15 -10.146 3.915 -6.677 1.00 0.00 H new ATOM 0 HG23 THR A 15 -9.183 5.348 -7.111 1.00 0.00 H new ATOM 225 N CYS A 16 -8.220 2.295 -3.368 1.00 0.00 N ATOM 226 CA CYS A 16 -8.840 1.280 -2.525 1.00 0.00 C ATOM 227 C CYS A 16 -9.137 1.853 -1.145 1.00 0.00 C ATOM 228 O CYS A 16 -10.281 1.853 -0.699 1.00 0.00 O ATOM 229 CB CYS A 16 -7.907 0.095 -2.425 1.00 0.00 C ATOM 230 SG CYS A 16 -7.758 -0.600 -0.766 1.00 0.00 S ATOM 0 H CYS A 16 -7.211 2.193 -3.473 1.00 0.00 H new ATOM 0 HA CYS A 16 -9.785 0.959 -2.964 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.256 -0.685 -3.102 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.918 0.397 -2.769 1.00 0.00 H new ATOM 235 N ARG A 17 -8.098 2.339 -0.482 1.00 0.00 N ATOM 236 CA ARG A 17 -8.247 2.921 0.766 1.00 0.00 C ATOM 237 C ARG A 17 -9.354 3.967 0.794 1.00 0.00 C ATOM 238 O ARG A 17 -10.249 3.916 1.631 1.00 0.00 O ATOM 239 CB ARG A 17 -6.927 3.549 1.211 1.00 0.00 C ATOM 240 CG ARG A 17 -6.201 2.742 2.277 1.00 0.00 C ATOM 241 CD ARG A 17 -6.232 3.447 3.622 1.00 0.00 C ATOM 242 NE ARG A 17 -5.641 4.782 3.558 1.00 0.00 N ATOM 243 CZ ARG A 17 -5.577 5.614 4.596 1.00 0.00 C ATOM 244 NH1 ARG A 17 -6.059 5.252 5.783 1.00 0.00 N ATOM 245 NH2 ARG A 17 -5.027 6.808 4.451 1.00 0.00 N ATOM 0 H ARG A 17 -7.139 2.322 -0.830 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.533 2.129 1.458 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.276 3.660 0.344 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.121 4.551 1.594 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.663 1.759 2.369 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.167 2.581 1.972 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -7.263 3.524 3.967 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.694 2.848 4.357 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.255 5.095 2.667 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.481 4.331 5.903 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.006 5.895 6.573 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.653 7.090 3.545 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.977 7.446 5.245 1.00 0.00 H new ATOM 259 N PHE A 18 -9.291 4.903 -0.065 1.00 0.00 N ATOM 260 CA PHE A 18 -10.287 5.962 -0.148 1.00 0.00 C ATOM 261 C PHE A 18 -11.540 5.447 -0.843 1.00 0.00 C ATOM 262 O PHE A 18 -12.566 6.126 -0.879 1.00 0.00 O ATOM 263 CB PHE A 18 -9.726 7.166 -0.901 1.00 0.00 C ATOM 264 CG PHE A 18 -8.635 7.880 -0.160 1.00 0.00 C ATOM 265 CD1 PHE A 18 -7.390 7.285 0.000 1.00 0.00 C ATOM 266 CD2 PHE A 18 -8.850 9.149 0.305 1.00 0.00 C ATOM 267 CE1 PHE A 18 -6.392 7.949 0.637 1.00 0.00 C ATOM 268 CE2 PHE A 18 -7.854 9.814 0.964 1.00 0.00 C ATOM 269 CZ PHE A 18 -6.621 9.213 1.134 1.00 0.00 C ATOM 0 H PHE A 18 -8.544 4.983 -0.755 1.00 0.00 H new ATOM 0 HA PHE A 18 -10.546 6.276 0.863 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -9.342 6.834 -1.866 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -10.536 7.867 -1.104 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -7.215 6.291 -0.384 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -9.807 9.625 0.151 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.422 7.488 0.754 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -8.030 10.807 1.351 1.00 0.00 H new ATOM 0 HZ PHE A 18 -5.835 9.736 1.658 1.00 0.00 H new ATOM 279 N GLY A 19 -11.450 4.235 -1.398 1.00 0.00 N ATOM 280 CA GLY A 19 -12.581 3.663 -2.083 1.00 0.00 C ATOM 281 C GLY A 19 -13.375 2.710 -1.202 1.00 0.00 C ATOM 282 O GLY A 19 -14.540 2.430 -1.478 1.00 0.00 O ATOM 0 H GLY A 19 -10.615 3.650 -1.380 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -13.235 4.463 -2.429 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.234 3.130 -2.968 1.00 0.00 H new ATOM 286 N GLY A 20 -12.740 2.205 -0.148 1.00 0.00 N ATOM 287 CA GLY A 20 -13.411 1.284 0.679 1.00 0.00 C ATOM 288 C GLY A 20 -12.688 0.000 0.772 1.00 0.00 C ATOM 289 O GLY A 20 -13.307 -1.023 0.659 1.00 0.00 O ATOM 0 H GLY A 20 -11.783 2.429 0.126 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -13.527 1.709 1.676 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -14.414 1.109 0.289 1.00 0.00 H new ATOM 293 N GLY A 21 -11.383 0.043 1.001 1.00 0.00 N ATOM 294 CA GLY A 21 -10.595 -1.116 1.123 1.00 0.00 C ATOM 295 C GLY A 21 -9.559 -1.008 2.219 1.00 0.00 C ATOM 296 O GLY A 21 -8.751 -0.089 2.237 1.00 0.00 O ATOM 0 H GLY A 21 -10.859 0.912 1.105 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -11.242 -1.970 1.324 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -10.095 -1.311 0.174 1.00 0.00 H new ATOM 300 N SER A 22 -9.585 -1.964 3.136 1.00 0.00 N ATOM 301 CA SER A 22 -8.654 -2.002 4.244 1.00 0.00 C ATOM 302 C SER A 22 -7.236 -2.165 3.727 1.00 0.00 C ATOM 303 O SER A 22 -6.914 -1.686 2.641 1.00 0.00 O ATOM 304 CB SER A 22 -9.020 -3.142 5.198 1.00 0.00 C ATOM 305 OG SER A 22 -8.417 -2.959 6.466 1.00 0.00 O ATOM 0 H SER A 22 -10.254 -2.734 3.129 1.00 0.00 H new ATOM 0 HA SER A 22 -8.713 -1.062 4.793 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.103 -3.192 5.311 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.699 -4.093 4.773 1.00 0.00 H new ATOM 0 HG SER A 22 -8.668 -3.699 7.057 1.00 0.00 H new ATOM 311 N ARG A 23 -6.381 -2.822 4.496 1.00 0.00 N ATOM 312 CA ARG A 23 -5.000 -3.027 4.100 1.00 0.00 C ATOM 313 C ARG A 23 -4.836 -4.325 3.322 1.00 0.00 C ATOM 314 O ARG A 23 -4.091 -4.383 2.340 1.00 0.00 O ATOM 315 CB ARG A 23 -4.088 -3.005 5.321 1.00 0.00 C ATOM 316 CG ARG A 23 -4.089 -1.677 6.059 1.00 0.00 C ATOM 317 CD ARG A 23 -4.058 -0.509 5.096 1.00 0.00 C ATOM 318 NE ARG A 23 -5.390 -0.187 4.590 1.00 0.00 N ATOM 319 CZ ARG A 23 -6.257 0.531 5.230 1.00 0.00 C ATOM 320 NH1 ARG A 23 -5.939 1.061 6.408 1.00 0.00 N ATOM 321 NH2 ARG A 23 -7.439 0.789 4.692 1.00 0.00 N ATOM 0 H ARG A 23 -6.623 -3.223 5.402 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.712 -2.209 3.440 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.396 -3.793 6.008 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.070 -3.236 5.007 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.977 -1.609 6.687 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.225 -1.627 6.722 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.639 0.364 5.597 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.399 -0.744 4.260 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.654 -0.551 3.674 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.013 0.902 6.806 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.621 1.627 6.913 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.670 0.422 3.769 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.118 1.355 5.201 1.00 0.00 H new ATOM 335 N GLN A 24 -5.542 -5.360 3.748 1.00 0.00 N ATOM 336 CA GLN A 24 -5.482 -6.646 3.064 1.00 0.00 C ATOM 337 C GLN A 24 -6.062 -6.513 1.665 1.00 0.00 C ATOM 338 O GLN A 24 -5.450 -6.929 0.681 1.00 0.00 O ATOM 339 CB GLN A 24 -6.230 -7.714 3.858 1.00 0.00 C ATOM 340 CG GLN A 24 -5.319 -8.729 4.528 1.00 0.00 C ATOM 341 CD GLN A 24 -5.952 -10.102 4.628 1.00 0.00 C ATOM 342 OE1 GLN A 24 -7.154 -10.263 4.421 1.00 0.00 O ATOM 343 NE2 GLN A 24 -5.136 -11.105 4.948 1.00 0.00 N ATOM 0 H GLN A 24 -6.160 -5.338 4.559 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.440 -6.954 2.985 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.839 -7.227 4.620 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.914 -8.238 3.190 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.388 -8.802 3.967 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.062 -8.378 5.527 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.145 -10.924 5.111 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.502 -12.054 5.030 1.00 0.00 H new ATOM 352 N VAL A 25 -7.236 -5.904 1.585 1.00 0.00 N ATOM 353 CA VAL A 25 -7.894 -5.693 0.316 1.00 0.00 C ATOM 354 C VAL A 25 -7.023 -4.830 -0.500 1.00 0.00 C ATOM 355 O VAL A 25 -6.878 -5.106 -1.695 1.00 0.00 O ATOM 356 CB VAL A 25 -9.270 -5.024 0.493 1.00 0.00 C ATOM 357 CG1 VAL A 25 -9.995 -4.925 -0.756 1.00 0.00 C ATOM 358 CG2 VAL A 25 -10.113 -5.792 1.506 1.00 0.00 C ATOM 0 H VAL A 25 -7.750 -5.548 2.391 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.063 -6.655 -0.167 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.084 -4.014 0.857 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.959 -4.447 -0.580 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.419 -4.331 -1.465 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.154 -5.923 -1.164 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -11.081 -5.304 1.618 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.260 -6.814 1.157 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.601 -5.807 2.468 1.00 0.00 H new ATOM 368 N CYS A 26 -6.432 -3.802 0.040 1.00 0.00 N ATOM 369 CA CYS A 26 -5.557 -2.906 -0.649 1.00 0.00 C ATOM 370 C CYS A 26 -4.335 -3.677 -1.118 1.00 0.00 C ATOM 371 O CYS A 26 -3.871 -3.509 -2.248 1.00 0.00 O ATOM 372 CB CYS A 26 -5.126 -1.741 0.175 1.00 0.00 C ATOM 373 SG CYS A 26 -5.865 -0.138 -0.204 1.00 0.00 S ATOM 0 H CYS A 26 -6.556 -3.557 1.022 1.00 0.00 H new ATOM 0 HA CYS A 26 -6.115 -2.497 -1.491 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.337 -1.971 1.220 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.044 -1.644 0.082 1.00 0.00 H new ATOM 378 N ALA A 27 -3.822 -4.535 -0.243 1.00 0.00 N ATOM 379 CA ALA A 27 -2.655 -5.344 -0.557 1.00 0.00 C ATOM 380 C ALA A 27 -2.929 -6.243 -1.751 1.00 0.00 C ATOM 381 O ALA A 27 -2.072 -6.433 -2.609 1.00 0.00 O ATOM 382 CB ALA A 27 -2.233 -6.174 0.561 1.00 0.00 C ATOM 0 H ALA A 27 -4.199 -4.687 0.692 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.853 -4.643 -0.787 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.358 -6.757 0.272 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.981 -5.539 1.411 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.043 -6.849 0.839 1.00 0.00 H new ATOM 388 N SER A 28 -4.138 -6.784 -1.809 1.00 0.00 N ATOM 389 CA SER A 28 -4.527 -7.644 -2.905 1.00 0.00 C ATOM 390 C SER A 28 -4.917 -6.827 -4.131 1.00 0.00 C ATOM 391 O SER A 28 -5.152 -7.371 -5.209 1.00 0.00 O ATOM 392 CB SER A 28 -5.690 -8.552 -2.492 1.00 0.00 C ATOM 393 OG SER A 28 -5.610 -9.809 -3.140 1.00 0.00 O ATOM 0 H SER A 28 -4.863 -6.639 -1.107 1.00 0.00 H new ATOM 0 HA SER A 28 -3.668 -8.264 -3.162 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.678 -8.695 -1.411 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.636 -8.071 -2.739 1.00 0.00 H new ATOM 0 HG SER A 28 -6.362 -10.371 -2.859 1.00 0.00 H new ATOM 399 N LEU A 29 -4.981 -5.505 -3.964 1.00 0.00 N ATOM 400 CA LEU A 29 -5.330 -4.615 -5.050 1.00 0.00 C ATOM 401 C LEU A 29 -4.081 -4.033 -5.704 1.00 0.00 C ATOM 402 O LEU A 29 -4.058 -3.782 -6.909 1.00 0.00 O ATOM 403 CB LEU A 29 -6.228 -3.480 -4.541 1.00 0.00 C ATOM 404 CG LEU A 29 -7.677 -3.531 -5.039 1.00 0.00 C ATOM 405 CD1 LEU A 29 -8.565 -4.218 -4.019 1.00 0.00 C ATOM 406 CD2 LEU A 29 -8.184 -2.130 -5.340 1.00 0.00 C ATOM 0 H LEU A 29 -4.793 -5.034 -3.079 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.873 -5.194 -5.797 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.233 -3.501 -3.451 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.790 -2.528 -4.840 1.00 0.00 H new ATOM 0 HG LEU A 29 -7.707 -4.111 -5.962 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -9.590 -4.245 -4.389 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -8.211 -5.236 -3.855 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.533 -3.667 -3.079 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.214 -2.184 -5.692 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -8.142 -1.525 -4.434 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.560 -1.675 -6.110 1.00 0.00 H new ATOM 418 N SER A 30 -3.038 -3.827 -4.900 1.00 0.00 N ATOM 419 CA SER A 30 -1.786 -3.280 -5.408 1.00 0.00 C ATOM 420 C SER A 30 -0.630 -4.256 -5.210 1.00 0.00 C ATOM 421 O SER A 30 0.428 -3.954 -5.557 1.00 0.00 O ATOM 422 CB SER A 30 -1.482 -1.948 -4.714 1.00 0.00 C ATOM 423 OG SER A 30 -2.676 -1.239 -4.409 1.00 0.00 O ATOM 0 H SER A 30 -3.037 -4.030 -3.900 1.00 0.00 H new ATOM 0 HA SER A 30 -1.898 -3.112 -6.479 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.922 -2.133 -3.797 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.848 -1.337 -5.357 1.00 0.00 H new ATOM 0 HG SER A 30 -2.672 -0.984 -3.463 1.00 0.00 H new ATOM 429 N GLY A 31 -0.923 -5.430 -4.650 1.00 0.00 N ATOM 430 CA GLY A 31 0.042 -6.429 -4.424 1.00 0.00 C ATOM 431 C GLY A 31 1.189 -5.904 -3.596 1.00 0.00 C ATOM 432 O GLY A 31 2.283 -6.466 -3.638 1.00 0.00 O ATOM 0 H GLY A 31 -1.862 -5.688 -4.347 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.419 -7.275 -3.915 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.418 -6.797 -5.378 1.00 0.00 H new ATOM 436 N CYS A 32 0.956 -4.837 -2.841 1.00 0.00 N ATOM 437 CA CYS A 32 1.999 -4.255 -2.005 1.00 0.00 C ATOM 438 C CYS A 32 2.059 -4.941 -0.648 1.00 0.00 C ATOM 439 O CYS A 32 1.227 -5.787 -0.324 1.00 0.00 O ATOM 440 CB CYS A 32 1.760 -2.758 -1.820 1.00 0.00 C ATOM 441 SG CYS A 32 1.541 -1.833 -3.367 1.00 0.00 S ATOM 0 H CYS A 32 0.057 -4.358 -2.790 1.00 0.00 H new ATOM 0 HA CYS A 32 2.954 -4.404 -2.509 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.875 -2.618 -1.200 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.602 -2.333 -1.274 1.00 0.00 H new ATOM 446 N LYS A 33 3.053 -4.561 0.048 1.00 0.00 N ATOM 447 CA LYS A 33 3.242 -5.120 1.382 1.00 0.00 C ATOM 448 C LYS A 33 2.619 -4.222 2.443 1.00 0.00 C ATOM 449 O LYS A 33 2.560 -3.004 2.287 1.00 0.00 O ATOM 450 CB LYS A 33 4.737 -5.313 1.664 1.00 0.00 C ATOM 451 CG LYS A 33 5.076 -6.708 2.163 1.00 0.00 C ATOM 452 CD LYS A 33 5.523 -7.607 1.024 1.00 0.00 C ATOM 453 CE LYS A 33 4.358 -8.006 0.140 1.00 0.00 C ATOM 454 NZ LYS A 33 4.611 -9.300 -0.493 1.00 0.00 N ATOM 0 H LYS A 33 3.753 -3.881 -0.248 1.00 0.00 H new ATOM 0 HA LYS A 33 2.743 -6.088 1.421 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.301 -5.113 0.753 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.058 -4.581 2.405 1.00 0.00 H new ATOM 0 HG2 LYS A 33 5.865 -6.647 2.912 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.205 -7.143 2.653 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.275 -7.092 0.426 1.00 0.00 H new ATOM 0 HD3 LYS A 33 5.996 -8.501 1.429 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.445 -8.058 0.734 1.00 0.00 H new ATOM 0 HE3 LYS A 33 4.198 -7.246 -0.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.802 -9.556 -1.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.470 -9.239 -1.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.741 -10.026 0.240 1.00 0.00 H new ATOM 468 N ILE A 34 2.152 -4.831 3.527 1.00 0.00 N ATOM 469 CA ILE A 34 1.533 -4.086 4.620 1.00 0.00 C ATOM 470 C ILE A 34 2.573 -3.639 5.641 1.00 0.00 C ATOM 471 O ILE A 34 3.530 -4.362 5.929 1.00 0.00 O ATOM 472 CB ILE A 34 0.459 -4.929 5.334 1.00 0.00 C ATOM 473 CG1 ILE A 34 -0.384 -5.592 4.310 1.00 0.00 C ATOM 474 CG2 ILE A 34 -0.253 -4.065 6.300 1.00 0.00 C ATOM 475 CD1 ILE A 34 -1.045 -4.607 3.367 1.00 0.00 C ATOM 0 H ILE A 34 2.190 -5.840 3.674 1.00 0.00 H new ATOM 0 HA ILE A 34 1.063 -3.208 4.178 1.00 0.00 H new ATOM 0 HB ILE A 34 0.878 -5.741 5.928 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.230 -6.284 3.734 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.152 -6.185 4.807 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.017 -4.647 6.814 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.456 -3.673 7.029 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.723 -3.237 5.770 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.649 -5.149 2.639 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.683 -3.930 3.936 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.279 -4.032 2.846 1.00 0.00 H new ATOM 487 N ILE A 35 2.376 -2.443 6.189 1.00 0.00 N ATOM 488 CA ILE A 35 3.296 -1.897 7.180 1.00 0.00 C ATOM 489 C ILE A 35 3.037 -2.501 8.561 1.00 0.00 C ATOM 490 O ILE A 35 1.893 -2.749 8.938 1.00 0.00 O ATOM 491 CB ILE A 35 3.170 -0.383 7.268 1.00 0.00 C ATOM 492 CG1 ILE A 35 4.194 0.121 8.254 1.00 0.00 C ATOM 493 CG2 ILE A 35 1.761 -0.009 7.676 1.00 0.00 C ATOM 494 CD1 ILE A 35 4.846 1.400 7.786 1.00 0.00 C ATOM 0 H ILE A 35 1.589 -1.835 5.964 1.00 0.00 H new ATOM 0 HA ILE A 35 4.305 -2.155 6.859 1.00 0.00 H new ATOM 0 HB ILE A 35 3.359 0.080 6.299 1.00 0.00 H new ATOM 0 HG12 ILE A 35 3.716 0.289 9.219 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.958 -0.642 8.405 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.676 1.076 7.738 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.056 -0.387 6.936 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.536 -0.446 8.649 1.00 0.00 H new ATOM 0 HD11 ILE A 35 5.576 1.728 8.526 1.00 0.00 H new ATOM 0 HD12 ILE A 35 5.347 1.226 6.834 1.00 0.00 H new ATOM 0 HD13 ILE A 35 4.086 2.171 7.660 1.00 0.00 H new ATOM 506 N SER A 36 4.113 -2.737 9.302 1.00 0.00 N ATOM 507 CA SER A 36 4.012 -3.313 10.640 1.00 0.00 C ATOM 508 C SER A 36 4.767 -2.468 11.657 1.00 0.00 C ATOM 509 O SER A 36 5.268 -2.981 12.659 1.00 0.00 O ATOM 510 CB SER A 36 4.545 -4.743 10.645 1.00 0.00 C ATOM 511 OG SER A 36 3.851 -5.546 11.590 1.00 0.00 O ATOM 0 H SER A 36 5.067 -2.539 9.000 1.00 0.00 H new ATOM 0 HA SER A 36 2.959 -3.327 10.922 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.442 -5.176 9.650 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.609 -4.737 10.881 1.00 0.00 H new ATOM 0 HG SER A 36 4.211 -6.457 11.572 1.00 0.00 H new ATOM 517 N ALA A 37 4.851 -1.168 11.393 1.00 0.00 N ATOM 518 CA ALA A 37 5.549 -0.274 12.281 1.00 0.00 C ATOM 519 C ALA A 37 5.440 1.107 11.777 1.00 0.00 C ATOM 520 O ALA A 37 4.603 1.408 10.933 1.00 0.00 O ATOM 521 CB ALA A 37 7.010 -0.678 12.417 1.00 0.00 C ATOM 0 H ALA A 37 4.443 -0.721 10.572 1.00 0.00 H new ATOM 0 HA ALA A 37 5.092 -0.332 13.269 1.00 0.00 H new ATOM 0 HB1 ALA A 37 7.517 0.011 13.092 1.00 0.00 H new ATOM 0 HB2 ALA A 37 7.072 -1.690 12.818 1.00 0.00 H new ATOM 0 HB3 ALA A 37 7.489 -0.645 11.438 1.00 0.00 H new ATOM 527 N SER A 38 6.285 1.985 12.303 1.00 0.00 N ATOM 528 CA SER A 38 6.274 3.383 11.902 1.00 0.00 C ATOM 529 C SER A 38 7.161 3.624 10.682 1.00 0.00 C ATOM 530 O SER A 38 7.425 4.764 10.309 1.00 0.00 O ATOM 531 CB SER A 38 6.730 4.272 13.061 1.00 0.00 C ATOM 532 OG SER A 38 5.871 4.131 14.178 1.00 0.00 O ATOM 0 H SER A 38 6.985 1.752 13.007 1.00 0.00 H new ATOM 0 HA SER A 38 5.250 3.640 11.631 1.00 0.00 H new ATOM 0 HB2 SER A 38 7.749 4.010 13.346 1.00 0.00 H new ATOM 0 HB3 SER A 38 6.747 5.314 12.740 1.00 0.00 H new ATOM 0 HG SER A 38 6.184 4.707 14.906 1.00 0.00 H new ATOM 538 N THR A 39 7.614 2.539 10.057 1.00 0.00 N ATOM 539 CA THR A 39 8.470 2.631 8.883 1.00 0.00 C ATOM 540 C THR A 39 8.164 1.502 7.905 1.00 0.00 C ATOM 541 O THR A 39 7.420 0.575 8.229 1.00 0.00 O ATOM 542 CB THR A 39 9.937 2.571 9.299 1.00 0.00 C ATOM 543 OG1 THR A 39 10.155 3.335 10.474 1.00 0.00 O ATOM 544 CG2 THR A 39 10.886 3.081 8.237 1.00 0.00 C ATOM 0 H THR A 39 7.400 1.585 10.347 1.00 0.00 H new ATOM 0 HA THR A 39 8.275 3.583 8.389 1.00 0.00 H new ATOM 0 HB THR A 39 10.145 1.514 9.468 1.00 0.00 H new ATOM 0 HG1 THR A 39 11.100 3.284 10.727 1.00 0.00 H new ATOM 0 HG21 THR A 39 11.911 3.009 8.600 1.00 0.00 H new ATOM 0 HG22 THR A 39 10.778 2.480 7.334 1.00 0.00 H new ATOM 0 HG23 THR A 39 10.653 4.122 8.011 1.00 0.00 H new ATOM 552 N CYS A 40 8.738 1.584 6.708 1.00 0.00 N ATOM 553 CA CYS A 40 8.527 0.572 5.691 1.00 0.00 C ATOM 554 C CYS A 40 9.692 -0.358 5.650 1.00 0.00 C ATOM 555 O CYS A 40 10.854 0.000 5.744 1.00 0.00 O ATOM 556 CB CYS A 40 8.340 1.225 4.320 1.00 0.00 C ATOM 557 SG CYS A 40 6.930 0.577 3.367 1.00 0.00 S ATOM 0 H CYS A 40 9.354 2.345 6.423 1.00 0.00 H new ATOM 0 HA CYS A 40 7.626 0.011 5.940 1.00 0.00 H new ATOM 0 HB2 CYS A 40 8.208 2.298 4.457 1.00 0.00 H new ATOM 0 HB3 CYS A 40 9.251 1.087 3.738 1.00 0.00 H new ATOM 562 N PRO A 41 9.401 -1.638 5.510 1.00 0.00 N ATOM 563 CA PRO A 41 10.440 -2.672 5.455 1.00 0.00 C ATOM 564 C PRO A 41 11.233 -2.632 4.153 1.00 0.00 C ATOM 565 O PRO A 41 11.137 -1.672 3.383 1.00 0.00 O ATOM 566 CB PRO A 41 9.645 -3.971 5.559 1.00 0.00 C ATOM 567 CG PRO A 41 8.298 -3.642 5.016 1.00 0.00 C ATOM 568 CD PRO A 41 8.045 -2.208 5.393 1.00 0.00 C ATOM 0 HA PRO A 41 11.185 -2.546 6.241 1.00 0.00 H new ATOM 0 HB2 PRO A 41 10.117 -4.770 4.987 1.00 0.00 H new ATOM 0 HB3 PRO A 41 9.581 -4.313 6.592 1.00 0.00 H new ATOM 0 HG2 PRO A 41 8.269 -3.773 3.934 1.00 0.00 H new ATOM 0 HG3 PRO A 41 7.536 -4.298 5.437 1.00 0.00 H new ATOM 0 HD2 PRO A 41 7.457 -1.691 4.635 1.00 0.00 H new ATOM 0 HD3 PRO A 41 7.495 -2.131 6.331 1.00 0.00 H new ATOM 576 N SER A 42 12.004 -3.682 3.901 1.00 0.00 N ATOM 577 CA SER A 42 12.809 -3.770 2.686 1.00 0.00 C ATOM 578 C SER A 42 11.964 -4.279 1.524 1.00 0.00 C ATOM 579 O SER A 42 12.393 -5.155 0.771 1.00 0.00 O ATOM 580 CB SER A 42 14.011 -4.692 2.910 1.00 0.00 C ATOM 581 OG SER A 42 15.071 -4.365 2.033 1.00 0.00 O ATOM 0 H SER A 42 12.090 -4.487 4.522 1.00 0.00 H new ATOM 0 HA SER A 42 13.174 -2.773 2.440 1.00 0.00 H new ATOM 0 HB2 SER A 42 14.350 -4.609 3.943 1.00 0.00 H new ATOM 0 HB3 SER A 42 13.713 -5.729 2.755 1.00 0.00 H new ATOM 0 HG SER A 42 15.828 -4.966 2.196 1.00 0.00 H new ATOM 587 N ASP A 43 10.770 -3.726 1.390 1.00 0.00 N ATOM 588 CA ASP A 43 9.857 -4.112 0.329 1.00 0.00 C ATOM 589 C ASP A 43 9.495 -2.914 -0.462 1.00 0.00 C ATOM 590 O ASP A 43 8.318 -2.633 -0.684 1.00 0.00 O ATOM 591 CB ASP A 43 8.594 -4.745 0.915 1.00 0.00 C ATOM 592 CG ASP A 43 8.891 -6.004 1.704 1.00 0.00 C ATOM 593 OD1 ASP A 43 8.960 -7.088 1.089 1.00 0.00 O ATOM 594 OD2 ASP A 43 9.051 -5.907 2.938 1.00 0.00 O ATOM 0 H ASP A 43 10.409 -3.001 2.010 1.00 0.00 H new ATOM 0 HA ASP A 43 10.346 -4.844 -0.313 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.096 -4.023 1.562 1.00 0.00 H new ATOM 0 HB3 ASP A 43 7.901 -4.981 0.107 1.00 0.00 H new ATOM 599 N TYR A 44 10.514 -2.206 -0.938 1.00 0.00 N ATOM 600 CA TYR A 44 10.314 -1.034 -1.788 1.00 0.00 C ATOM 601 C TYR A 44 9.296 -0.101 -1.168 1.00 0.00 C ATOM 602 O TYR A 44 8.085 -0.260 -1.342 1.00 0.00 O ATOM 603 CB TYR A 44 9.853 -1.437 -3.198 1.00 0.00 C ATOM 604 CG TYR A 44 9.310 -2.848 -3.311 1.00 0.00 C ATOM 605 CD1 TYR A 44 10.168 -3.938 -3.358 1.00 0.00 C ATOM 606 CD2 TYR A 44 7.942 -3.081 -3.362 1.00 0.00 C ATOM 607 CE1 TYR A 44 9.673 -5.226 -3.454 1.00 0.00 C ATOM 608 CE2 TYR A 44 7.444 -4.368 -3.460 1.00 0.00 C ATOM 609 CZ TYR A 44 8.312 -5.436 -3.506 1.00 0.00 C ATOM 610 OH TYR A 44 7.817 -6.715 -3.604 1.00 0.00 O ATOM 0 H TYR A 44 11.492 -2.424 -0.749 1.00 0.00 H new ATOM 0 HA TYR A 44 11.272 -0.521 -1.873 1.00 0.00 H new ATOM 0 HB2 TYR A 44 9.083 -0.739 -3.526 1.00 0.00 H new ATOM 0 HB3 TYR A 44 10.693 -1.330 -3.884 1.00 0.00 H new ATOM 0 HD1 TYR A 44 11.235 -3.778 -3.319 1.00 0.00 H new ATOM 0 HD2 TYR A 44 7.258 -2.246 -3.325 1.00 0.00 H new ATOM 0 HE1 TYR A 44 10.352 -6.065 -3.488 1.00 0.00 H new ATOM 0 HE2 TYR A 44 6.378 -4.535 -3.500 1.00 0.00 H new ATOM 0 HH TYR A 44 6.838 -6.686 -3.628 1.00 0.00 H new ATOM 620 N PRO A 45 9.770 0.866 -0.437 1.00 0.00 N ATOM 621 CA PRO A 45 8.895 1.854 0.125 1.00 0.00 C ATOM 622 C PRO A 45 8.365 2.884 -0.782 1.00 0.00 C ATOM 623 O PRO A 45 8.563 4.087 -0.608 1.00 0.00 O ATOM 624 CB PRO A 45 9.825 2.515 1.142 1.00 0.00 C ATOM 625 CG PRO A 45 11.179 2.434 0.528 1.00 0.00 C ATOM 626 CD PRO A 45 11.199 1.146 -0.191 1.00 0.00 C ATOM 0 HA PRO A 45 7.983 1.382 0.490 1.00 0.00 H new ATOM 0 HB2 PRO A 45 9.536 3.549 1.328 1.00 0.00 H new ATOM 0 HB3 PRO A 45 9.794 1.998 2.101 1.00 0.00 H new ATOM 0 HG2 PRO A 45 11.354 3.268 -0.152 1.00 0.00 H new ATOM 0 HG3 PRO A 45 11.959 2.473 1.288 1.00 0.00 H new ATOM 0 HD2 PRO A 45 11.761 1.215 -1.123 1.00 0.00 H new ATOM 0 HD3 PRO A 45 11.665 0.361 0.405 1.00 0.00 H new ATOM 634 N LYS A 46 7.677 2.409 -1.817 1.00 0.00 N ATOM 635 CA LYS A 46 7.112 3.291 -2.825 1.00 0.00 C ATOM 636 C LYS A 46 5.586 3.220 -2.821 1.00 0.00 C ATOM 637 O LYS A 46 4.975 3.570 -3.847 1.00 0.00 O ATOM 638 CB LYS A 46 7.648 2.917 -4.208 1.00 0.00 C ATOM 639 CG LYS A 46 8.673 3.906 -4.746 1.00 0.00 C ATOM 640 CD LYS A 46 8.028 4.948 -5.648 1.00 0.00 C ATOM 641 CE LYS A 46 8.651 4.952 -7.037 1.00 0.00 C ATOM 642 NZ LYS A 46 8.769 6.325 -7.588 1.00 0.00 N ATOM 643 OXT LYS A 46 5.017 2.818 -1.780 1.00 0.00 O ATOM 0 H LYS A 46 7.499 1.417 -1.977 1.00 0.00 H new ATOM 0 HA LYS A 46 7.408 4.313 -2.588 1.00 0.00 H new ATOM 0 HB2 LYS A 46 8.101 1.927 -4.159 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.814 2.852 -4.907 1.00 0.00 H new ATOM 0 HG2 LYS A 46 9.171 4.403 -3.914 1.00 0.00 H new ATOM 0 HG3 LYS A 46 9.441 3.368 -5.302 1.00 0.00 H new ATOM 0 HD2 LYS A 46 6.959 4.748 -5.729 1.00 0.00 H new ATOM 0 HD3 LYS A 46 8.135 5.935 -5.198 1.00 0.00 H new ATOM 0 HE2 LYS A 46 9.638 4.493 -6.993 1.00 0.00 H new ATOM 0 HE3 LYS A 46 8.046 4.343 -7.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 9.135 6.279 -8.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 7.834 6.779 -7.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 9.422 6.881 -6.999 1.00 0.00 H new TER 657 LYS A 46