USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 227 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -135:sc= 0.104 (180deg=0) USER MOD Single : A 5 SER OG : rot -66:sc= 0.648 USER MOD Single : A 10 GLN :FLIP amide:sc= -0.0807 F(o=-0.83,f=-0.081) USER MOD Single : A 11 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0218) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -1.59! C(o=-1.6!,f=-4.1!) USER MOD Single : A 19 SER OG : rot 130:sc= -0.28 USER MOD Single : A 32 GLN : amide:sc= 0.431 K(o=0.43,f=-0.43) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.978 0.602 7.358 1.00 0.00 N ATOM 2 CA GLY A 1 -8.162 0.025 6.005 1.00 0.00 C ATOM 3 C GLY A 1 -8.985 0.926 5.121 1.00 0.00 C ATOM 4 O GLY A 1 -9.220 2.085 5.462 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.984 0.501 7.646 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.234 1.610 7.343 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.587 0.100 8.035 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.188 -0.144 5.546 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.648 -0.947 6.087 1.00 0.00 H new ATOM 10 N LEU A 2 -9.425 0.405 3.986 1.00 0.00 N ATOM 11 CA LEU A 2 -10.236 1.182 3.066 1.00 0.00 C ATOM 12 C LEU A 2 -11.470 0.394 2.649 1.00 0.00 C ATOM 13 O LEU A 2 -12.596 0.794 2.941 1.00 0.00 O ATOM 14 CB LEU A 2 -9.421 1.588 1.833 1.00 0.00 C ATOM 15 CG LEU A 2 -10.142 2.522 0.857 1.00 0.00 C ATOM 16 CD1 LEU A 2 -10.500 3.836 1.532 1.00 0.00 C ATOM 17 CD2 LEU A 2 -9.282 2.774 -0.370 1.00 0.00 C ATOM 0 H LEU A 2 -9.234 -0.550 3.682 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.558 2.089 3.578 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.504 2.074 2.167 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -9.127 0.685 1.298 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.066 2.037 0.541 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.011 4.484 0.820 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.155 3.642 2.381 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.591 4.326 1.880 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.809 3.440 -1.053 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.342 3.235 -0.067 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.077 1.828 -0.871 1.00 0.00 H new ATOM 29 N ILE A 3 -11.251 -0.736 1.983 1.00 0.00 N ATOM 30 CA ILE A 3 -12.351 -1.578 1.514 1.00 0.00 C ATOM 31 C ILE A 3 -11.824 -2.829 0.804 1.00 0.00 C ATOM 32 O ILE A 3 -12.519 -3.842 0.714 1.00 0.00 O ATOM 33 CB ILE A 3 -13.307 -0.793 0.571 1.00 0.00 C ATOM 34 CG1 ILE A 3 -14.495 -1.660 0.136 1.00 0.00 C ATOM 35 CG2 ILE A 3 -12.557 -0.274 -0.650 1.00 0.00 C ATOM 36 CD1 ILE A 3 -15.390 -2.090 1.280 1.00 0.00 C ATOM 0 H ILE A 3 -10.322 -1.091 1.755 1.00 0.00 H new ATOM 0 HA ILE A 3 -12.916 -1.888 2.393 1.00 0.00 H new ATOM 0 HB ILE A 3 -13.695 0.059 1.130 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -15.090 -1.106 -0.590 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -14.118 -2.548 -0.372 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -13.246 0.272 -1.295 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -11.756 0.392 -0.329 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -12.132 -1.114 -1.200 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -16.207 -2.699 0.894 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -14.810 -2.672 1.996 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -15.798 -1.208 1.774 1.00 0.00 H new ATOM 48 N GLU A 4 -10.585 -2.724 0.298 1.00 0.00 N ATOM 49 CA GLU A 4 -9.851 -3.828 -0.357 1.00 0.00 C ATOM 50 C GLU A 4 -10.660 -4.512 -1.462 1.00 0.00 C ATOM 51 O GLU A 4 -10.350 -5.630 -1.874 1.00 0.00 O ATOM 52 CB GLU A 4 -9.344 -4.865 0.668 1.00 0.00 C ATOM 53 CG GLU A 4 -10.422 -5.711 1.325 1.00 0.00 C ATOM 54 CD GLU A 4 -9.859 -6.682 2.338 1.00 0.00 C ATOM 55 OE1 GLU A 4 -9.650 -6.276 3.502 1.00 0.00 O ATOM 56 OE2 GLU A 4 -9.626 -7.855 1.982 1.00 0.00 O ATOM 0 H GLU A 4 -10.052 -1.855 0.331 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.987 -3.366 -0.835 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.638 -5.529 0.169 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.792 -4.340 1.448 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -11.144 -5.058 1.815 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -10.963 -6.265 0.558 1.00 0.00 H new ATOM 63 N SER A 5 -11.665 -3.816 -1.965 1.00 0.00 N ATOM 64 CA SER A 5 -12.522 -4.337 -3.015 1.00 0.00 C ATOM 65 C SER A 5 -13.250 -3.181 -3.675 1.00 0.00 C ATOM 66 O SER A 5 -13.592 -2.209 -2.999 1.00 0.00 O ATOM 67 CB SER A 5 -13.523 -5.341 -2.439 1.00 0.00 C ATOM 68 OG SER A 5 -14.251 -4.773 -1.364 1.00 0.00 O ATOM 0 H SER A 5 -11.909 -2.875 -1.657 1.00 0.00 H new ATOM 0 HA SER A 5 -11.915 -4.856 -3.757 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.212 -5.662 -3.220 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.995 -6.230 -2.095 1.00 0.00 H new ATOM 0 HG SER A 5 -13.645 -4.599 -0.614 1.00 0.00 H new ATOM 74 N ILE A 6 -13.466 -3.280 -4.986 1.00 0.00 N ATOM 75 CA ILE A 6 -14.071 -2.199 -5.763 1.00 0.00 C ATOM 76 C ILE A 6 -13.096 -1.030 -5.888 1.00 0.00 C ATOM 77 O ILE A 6 -12.623 -0.716 -6.977 1.00 0.00 O ATOM 78 CB ILE A 6 -15.405 -1.717 -5.146 1.00 0.00 C ATOM 79 CG1 ILE A 6 -16.431 -2.859 -5.138 1.00 0.00 C ATOM 80 CG2 ILE A 6 -15.944 -0.514 -5.910 1.00 0.00 C ATOM 81 CD1 ILE A 6 -17.771 -2.481 -4.540 1.00 0.00 C ATOM 0 H ILE A 6 -13.229 -4.105 -5.536 1.00 0.00 H new ATOM 0 HA ILE A 6 -14.293 -2.594 -6.755 1.00 0.00 H new ATOM 0 HB ILE A 6 -15.221 -1.411 -4.116 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -16.585 -3.202 -6.161 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -16.019 -3.699 -4.579 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -16.883 -0.189 -5.462 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -15.220 0.299 -5.866 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -16.115 -0.791 -6.950 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -18.439 -3.342 -4.572 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -17.632 -2.167 -3.505 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -18.207 -1.662 -5.112 1.00 0.00 H new ATOM 93 N ALA A 7 -12.779 -0.415 -4.762 1.00 0.00 N ATOM 94 CA ALA A 7 -11.855 0.701 -4.730 1.00 0.00 C ATOM 95 C ALA A 7 -10.655 0.392 -3.841 1.00 0.00 C ATOM 96 O ALA A 7 -10.495 0.964 -2.765 1.00 0.00 O ATOM 97 CB ALA A 7 -12.564 1.957 -4.260 1.00 0.00 C ATOM 0 H ALA A 7 -13.154 -0.675 -3.849 1.00 0.00 H new ATOM 0 HA ALA A 7 -11.485 0.869 -5.742 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -11.858 2.788 -4.241 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -13.381 2.191 -4.943 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -12.963 1.796 -3.258 1.00 0.00 H new ATOM 103 N CYS A 8 -9.828 -0.537 -4.291 1.00 0.00 N ATOM 104 CA CYS A 8 -8.582 -0.863 -3.601 1.00 0.00 C ATOM 105 C CYS A 8 -7.610 0.314 -3.685 1.00 0.00 C ATOM 106 O CYS A 8 -7.786 1.213 -4.512 1.00 0.00 O ATOM 107 CB CYS A 8 -7.947 -2.107 -4.229 1.00 0.00 C ATOM 108 SG CYS A 8 -7.755 -2.005 -6.040 1.00 0.00 S ATOM 0 H CYS A 8 -9.995 -1.084 -5.136 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.803 -1.065 -2.553 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.968 -2.270 -3.778 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -8.558 -2.976 -3.987 1.00 0.00 H new ATOM 113 N ILE A 9 -6.588 0.302 -2.840 1.00 0.00 N ATOM 114 CA ILE A 9 -5.604 1.369 -2.814 1.00 0.00 C ATOM 115 C ILE A 9 -4.635 1.215 -3.978 1.00 0.00 C ATOM 116 O ILE A 9 -4.064 0.142 -4.187 1.00 0.00 O ATOM 117 CB ILE A 9 -4.826 1.382 -1.479 1.00 0.00 C ATOM 118 CG1 ILE A 9 -5.798 1.537 -0.301 1.00 0.00 C ATOM 119 CG2 ILE A 9 -3.793 2.500 -1.474 1.00 0.00 C ATOM 120 CD1 ILE A 9 -5.119 1.638 1.049 1.00 0.00 C ATOM 0 H ILE A 9 -6.421 -0.441 -2.161 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.133 2.317 -2.907 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.300 0.433 -1.372 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.405 2.429 -0.459 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.479 0.686 -0.291 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.255 2.494 -0.526 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.089 2.348 -2.292 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.295 3.459 -1.600 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.873 1.745 1.829 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.535 0.736 1.231 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.459 2.506 1.060 1.00 0.00 H new ATOM 132 N GLN A 10 -4.468 2.292 -4.733 1.00 0.00 N ATOM 133 CA GLN A 10 -3.665 2.272 -5.946 1.00 0.00 C ATOM 134 C GLN A 10 -2.170 2.306 -5.638 1.00 0.00 C ATOM 135 O GLN A 10 -1.756 2.626 -4.520 1.00 0.00 O ATOM 136 CB GLN A 10 -4.046 3.449 -6.848 1.00 0.00 C ATOM 137 CG GLN A 10 -5.489 3.408 -7.336 1.00 0.00 C ATOM 138 CD GLN A 10 -5.813 2.175 -8.172 1.00 0.00 C ATOM 139 OE1 GLN A 10 -4.832 1.652 -8.896 1.00 0.00 O flip ATOM 140 NE2 GLN A 10 -6.947 1.701 -8.175 1.00 0.00 N flip ATOM 0 H GLN A 10 -4.883 3.200 -4.523 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.872 1.336 -6.465 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.883 4.379 -6.304 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.381 3.463 -7.711 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -6.157 3.439 -6.475 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.690 4.301 -7.927 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -7.679 2.127 -7.607 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -7.156 0.882 -8.746 1.00 0.00 H new ATOM 149 N LYS A 11 -1.377 1.971 -6.648 1.00 0.00 N ATOM 150 CA LYS A 11 0.076 1.930 -6.540 1.00 0.00 C ATOM 151 C LYS A 11 0.645 3.266 -6.077 1.00 0.00 C ATOM 152 O LYS A 11 0.229 4.327 -6.544 1.00 0.00 O ATOM 153 CB LYS A 11 0.677 1.560 -7.902 1.00 0.00 C ATOM 154 CG LYS A 11 2.198 1.557 -7.937 1.00 0.00 C ATOM 155 CD LYS A 11 2.724 1.072 -9.283 1.00 0.00 C ATOM 156 CE LYS A 11 2.211 1.916 -10.443 1.00 0.00 C ATOM 157 NZ LYS A 11 2.677 3.324 -10.362 1.00 0.00 N ATOM 0 H LYS A 11 -1.727 1.718 -7.572 1.00 0.00 H new ATOM 0 HA LYS A 11 0.338 1.179 -5.795 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.317 0.572 -8.188 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.310 2.262 -8.651 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.570 2.563 -7.741 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.580 0.915 -7.143 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.814 1.095 -9.274 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.428 0.034 -9.433 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.545 1.478 -11.384 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.121 1.896 -10.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.361 3.843 -11.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.282 3.772 -9.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.716 3.344 -10.313 1.00 0.00 H new ATOM 171 N GLY A 12 1.584 3.203 -5.144 1.00 0.00 N ATOM 172 CA GLY A 12 2.280 4.395 -4.703 1.00 0.00 C ATOM 173 C GLY A 12 1.565 5.113 -3.581 1.00 0.00 C ATOM 174 O GLY A 12 2.050 6.125 -3.077 1.00 0.00 O ATOM 0 H GLY A 12 1.878 2.342 -4.682 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.282 4.123 -4.373 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.396 5.075 -5.547 1.00 0.00 H new ATOM 178 N LEU A 13 0.411 4.598 -3.188 1.00 0.00 N ATOM 179 CA LEU A 13 -0.358 5.208 -2.122 1.00 0.00 C ATOM 180 C LEU A 13 -0.173 4.432 -0.824 1.00 0.00 C ATOM 181 O LEU A 13 0.044 3.216 -0.845 1.00 0.00 O ATOM 182 CB LEU A 13 -1.837 5.280 -2.503 1.00 0.00 C ATOM 183 CG LEU A 13 -2.156 6.149 -3.725 1.00 0.00 C ATOM 184 CD1 LEU A 13 -3.658 6.240 -3.943 1.00 0.00 C ATOM 185 CD2 LEU A 13 -1.556 7.540 -3.570 1.00 0.00 C ATOM 0 H LEU A 13 -0.011 3.761 -3.591 1.00 0.00 H new ATOM 0 HA LEU A 13 0.005 6.224 -1.969 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.196 4.269 -2.693 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.397 5.662 -1.650 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.709 5.678 -4.600 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.862 6.861 -4.815 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.063 5.241 -4.106 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.127 6.683 -3.064 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.795 8.139 -4.449 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.969 8.018 -2.682 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.474 7.460 -3.469 1.00 0.00 H new ATOM 197 N PRO A 14 -0.237 5.137 0.320 1.00 0.00 N ATOM 198 CA PRO A 14 -0.007 4.543 1.643 1.00 0.00 C ATOM 199 C PRO A 14 -1.000 3.437 1.987 1.00 0.00 C ATOM 200 O PRO A 14 -2.216 3.638 1.947 1.00 0.00 O ATOM 201 CB PRO A 14 -0.179 5.719 2.613 1.00 0.00 C ATOM 202 CG PRO A 14 -0.028 6.941 1.781 1.00 0.00 C ATOM 203 CD PRO A 14 -0.528 6.578 0.414 1.00 0.00 C ATOM 0 HA PRO A 14 0.973 4.068 1.689 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.156 5.691 3.096 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.569 5.688 3.405 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.600 7.770 2.198 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.013 7.260 1.743 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.594 6.781 0.308 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.017 7.144 -0.365 1.00 0.00 H new ATOM 211 N CYS A 15 -0.466 2.281 2.342 1.00 0.00 N ATOM 212 CA CYS A 15 -1.270 1.141 2.756 1.00 0.00 C ATOM 213 C CYS A 15 -0.739 0.605 4.079 1.00 0.00 C ATOM 214 O CYS A 15 0.377 0.937 4.480 1.00 0.00 O ATOM 215 CB CYS A 15 -1.237 0.048 1.685 1.00 0.00 C ATOM 216 SG CYS A 15 0.441 -0.473 1.188 1.00 0.00 S ATOM 0 H CYS A 15 0.539 2.105 2.352 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.305 1.458 2.886 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.780 -0.822 2.055 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.769 0.405 0.803 1.00 0.00 H new ATOM 221 N MET A 16 -1.542 -0.186 4.772 1.00 0.00 N ATOM 222 CA MET A 16 -1.106 -0.792 6.027 1.00 0.00 C ATOM 223 C MET A 16 -1.357 -2.297 6.018 1.00 0.00 C ATOM 224 O MET A 16 -0.944 -3.015 6.931 1.00 0.00 O ATOM 225 CB MET A 16 -1.826 -0.146 7.218 1.00 0.00 C ATOM 226 CG MET A 16 -1.683 1.372 7.285 1.00 0.00 C ATOM 227 SD MET A 16 -2.545 2.081 8.699 1.00 0.00 S ATOM 228 CE MET A 16 -2.309 3.829 8.395 1.00 0.00 C ATOM 0 H MET A 16 -2.493 -0.424 4.492 1.00 0.00 H new ATOM 0 HA MET A 16 -0.035 -0.619 6.129 1.00 0.00 H new ATOM 0 HB2 MET A 16 -2.885 -0.398 7.169 1.00 0.00 H new ATOM 0 HB3 MET A 16 -1.438 -0.578 8.141 1.00 0.00 H new ATOM 0 HG2 MET A 16 -0.626 1.633 7.339 1.00 0.00 H new ATOM 0 HG3 MET A 16 -2.073 1.812 6.367 1.00 0.00 H new ATOM 0 HE1 MET A 16 -2.788 4.404 9.188 1.00 0.00 H new ATOM 0 HE2 MET A 16 -1.243 4.054 8.376 1.00 0.00 H new ATOM 0 HE3 MET A 16 -2.753 4.095 7.436 1.00 0.00 H new ATOM 238 N GLU A 17 -2.024 -2.772 4.979 1.00 0.00 N ATOM 239 CA GLU A 17 -2.348 -4.180 4.847 1.00 0.00 C ATOM 240 C GLU A 17 -2.185 -4.585 3.385 1.00 0.00 C ATOM 241 O GLU A 17 -2.244 -3.745 2.490 1.00 0.00 O ATOM 242 CB GLU A 17 -3.782 -4.429 5.353 1.00 0.00 C ATOM 243 CG GLU A 17 -4.241 -5.880 5.314 1.00 0.00 C ATOM 244 CD GLU A 17 -3.285 -6.828 6.006 1.00 0.00 C ATOM 245 OE1 GLU A 17 -3.441 -7.058 7.222 1.00 0.00 O ATOM 246 OE2 GLU A 17 -2.378 -7.358 5.327 1.00 0.00 O ATOM 0 H GLU A 17 -2.354 -2.193 4.207 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.675 -4.789 5.451 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.856 -4.069 6.379 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.470 -3.831 4.755 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.222 -5.957 5.784 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.360 -6.189 4.275 1.00 0.00 H new ATOM 253 N HIS A 18 -1.944 -5.860 3.148 1.00 0.00 N ATOM 254 CA HIS A 18 -1.717 -6.353 1.797 1.00 0.00 C ATOM 255 C HIS A 18 -2.999 -6.332 0.979 1.00 0.00 C ATOM 256 O HIS A 18 -2.978 -6.008 -0.205 1.00 0.00 O ATOM 257 CB HIS A 18 -1.134 -7.768 1.827 1.00 0.00 C ATOM 258 CG HIS A 18 0.330 -7.803 2.135 1.00 0.00 C ATOM 259 ND1 HIS A 18 1.283 -8.195 1.218 1.00 0.00 N ATOM 260 CD2 HIS A 18 1.006 -7.477 3.259 1.00 0.00 C ATOM 261 CE1 HIS A 18 2.482 -8.102 1.766 1.00 0.00 C ATOM 262 NE2 HIS A 18 2.339 -7.669 3.001 1.00 0.00 N ATOM 0 H HIS A 18 -1.900 -6.577 3.872 1.00 0.00 H new ATOM 0 HA HIS A 18 -0.998 -5.687 1.320 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.668 -8.357 2.572 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.306 -8.244 0.862 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.576 -7.130 4.187 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.418 -8.340 1.284 1.00 0.00 H new ATOM 0 HE2 HIS A 18 3.099 -7.503 3.661 1.00 0.00 H new ATOM 271 N SER A 19 -4.107 -6.650 1.623 1.00 0.00 N ATOM 272 CA SER A 19 -5.381 -6.786 0.937 1.00 0.00 C ATOM 273 C SER A 19 -5.914 -5.455 0.400 1.00 0.00 C ATOM 274 O SER A 19 -6.518 -5.420 -0.674 1.00 0.00 O ATOM 275 CB SER A 19 -6.395 -7.429 1.876 1.00 0.00 C ATOM 276 OG SER A 19 -6.375 -6.812 3.153 1.00 0.00 O ATOM 0 H SER A 19 -4.151 -6.820 2.628 1.00 0.00 H new ATOM 0 HA SER A 19 -5.220 -7.424 0.068 1.00 0.00 H new ATOM 0 HB2 SER A 19 -7.394 -7.350 1.446 1.00 0.00 H new ATOM 0 HB3 SER A 19 -6.176 -8.492 1.979 1.00 0.00 H new ATOM 0 HG SER A 19 -7.289 -6.579 3.418 1.00 0.00 H new ATOM 282 N ASP A 20 -5.696 -4.361 1.130 1.00 0.00 N ATOM 283 CA ASP A 20 -6.210 -3.062 0.698 1.00 0.00 C ATOM 284 C ASP A 20 -5.488 -2.581 -0.556 1.00 0.00 C ATOM 285 O ASP A 20 -6.076 -1.889 -1.387 1.00 0.00 O ATOM 286 CB ASP A 20 -6.147 -2.007 1.821 1.00 0.00 C ATOM 287 CG ASP A 20 -4.765 -1.790 2.408 1.00 0.00 C ATOM 288 OD1 ASP A 20 -3.844 -1.421 1.663 1.00 0.00 O ATOM 289 OD2 ASP A 20 -4.614 -1.958 3.638 1.00 0.00 O ATOM 0 H ASP A 20 -5.177 -4.347 2.008 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.263 -3.197 0.453 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -6.515 -1.058 1.431 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -6.824 -2.306 2.621 1.00 0.00 H new ATOM 294 N CYS A 21 -4.231 -2.970 -0.702 1.00 0.00 N ATOM 295 CA CYS A 21 -3.479 -2.692 -1.921 1.00 0.00 C ATOM 296 C CYS A 21 -3.988 -3.571 -3.059 1.00 0.00 C ATOM 297 O CYS A 21 -4.191 -4.776 -2.894 1.00 0.00 O ATOM 298 CB CYS A 21 -1.980 -2.934 -1.691 1.00 0.00 C ATOM 299 SG CYS A 21 -0.959 -2.940 -3.207 1.00 0.00 S ATOM 0 H CYS A 21 -3.707 -3.480 0.009 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.623 -1.646 -2.192 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.602 -2.164 -1.019 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.855 -3.890 -1.183 1.00 0.00 H new ATOM 304 N CYS A 22 -4.199 -2.937 -4.212 1.00 0.00 N ATOM 305 CA CYS A 22 -4.771 -3.590 -5.390 1.00 0.00 C ATOM 306 C CYS A 22 -4.002 -4.837 -5.820 1.00 0.00 C ATOM 307 O CYS A 22 -4.596 -5.769 -6.357 1.00 0.00 O ATOM 308 CB CYS A 22 -4.825 -2.607 -6.562 1.00 0.00 C ATOM 309 SG CYS A 22 -5.919 -1.177 -6.291 1.00 0.00 S ATOM 0 H CYS A 22 -3.977 -1.952 -4.356 1.00 0.00 H new ATOM 0 HA CYS A 22 -5.775 -3.907 -5.107 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.817 -2.245 -6.764 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.157 -3.140 -7.453 1.00 0.00 H new ATOM 314 N ARG A 23 -2.691 -4.862 -5.602 1.00 0.00 N ATOM 315 CA ARG A 23 -1.895 -6.016 -6.012 1.00 0.00 C ATOM 316 C ARG A 23 -1.673 -6.994 -4.863 1.00 0.00 C ATOM 317 O ARG A 23 -0.962 -7.988 -5.016 1.00 0.00 O ATOM 318 CB ARG A 23 -0.550 -5.588 -6.597 1.00 0.00 C ATOM 319 CG ARG A 23 -0.668 -4.872 -7.928 1.00 0.00 C ATOM 320 CD ARG A 23 0.574 -5.084 -8.787 1.00 0.00 C ATOM 321 NE ARG A 23 1.806 -4.721 -8.091 1.00 0.00 N ATOM 322 CZ ARG A 23 2.994 -5.254 -8.363 1.00 0.00 C ATOM 323 NH1 ARG A 23 3.111 -6.181 -9.307 1.00 0.00 N ATOM 324 NH2 ARG A 23 4.067 -4.857 -7.691 1.00 0.00 N ATOM 0 H ARG A 23 -2.164 -4.113 -5.153 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.467 -6.526 -6.787 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -0.045 -4.934 -5.886 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.079 -6.469 -6.722 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.547 -5.235 -8.461 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.816 -3.806 -7.757 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.627 -6.129 -9.091 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.487 -4.491 -9.698 1.00 0.00 H new ATOM 0 HE ARG A 23 1.752 -4.018 -7.354 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.288 -6.487 -9.826 1.00 0.00 H new ATOM 0 HH12 ARG A 23 4.024 -6.587 -9.513 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.980 -4.144 -6.967 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.979 -5.265 -7.899 1.00 0.00 H new ATOM 338 N GLY A 24 -2.274 -6.711 -3.715 1.00 0.00 N ATOM 339 CA GLY A 24 -2.176 -7.615 -2.587 1.00 0.00 C ATOM 340 C GLY A 24 -0.810 -7.595 -1.932 1.00 0.00 C ATOM 341 O GLY A 24 -0.467 -8.497 -1.167 1.00 0.00 O ATOM 0 H GLY A 24 -2.828 -5.871 -3.545 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.932 -7.349 -1.848 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.399 -8.629 -2.920 1.00 0.00 H new ATOM 345 N VAL A 25 -0.032 -6.563 -2.218 1.00 0.00 N ATOM 346 CA VAL A 25 1.304 -6.446 -1.667 1.00 0.00 C ATOM 347 C VAL A 25 1.577 -5.025 -1.175 1.00 0.00 C ATOM 348 O VAL A 25 1.598 -4.068 -1.945 1.00 0.00 O ATOM 349 CB VAL A 25 2.374 -6.895 -2.695 1.00 0.00 C ATOM 350 CG1 VAL A 25 2.119 -6.276 -4.060 1.00 0.00 C ATOM 351 CG2 VAL A 25 3.775 -6.567 -2.203 1.00 0.00 C ATOM 0 H VAL A 25 -0.306 -5.794 -2.830 1.00 0.00 H new ATOM 0 HA VAL A 25 1.367 -7.113 -0.807 1.00 0.00 H new ATOM 0 HB VAL A 25 2.299 -7.977 -2.800 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.886 -6.609 -4.760 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.138 -6.585 -4.422 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.150 -5.190 -3.978 1.00 0.00 H new ATOM 0 HG21 VAL A 25 4.506 -6.893 -2.943 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.865 -5.491 -2.053 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.959 -7.082 -1.260 1.00 0.00 H new ATOM 361 N CYS A 26 1.775 -4.908 0.128 1.00 0.00 N ATOM 362 CA CYS A 26 2.018 -3.623 0.763 1.00 0.00 C ATOM 363 C CYS A 26 3.420 -3.604 1.361 1.00 0.00 C ATOM 364 O CYS A 26 3.703 -4.339 2.306 1.00 0.00 O ATOM 365 CB CYS A 26 0.970 -3.380 1.857 1.00 0.00 C ATOM 366 SG CYS A 26 1.062 -1.742 2.645 1.00 0.00 S ATOM 0 H CYS A 26 1.772 -5.698 0.773 1.00 0.00 H new ATOM 0 HA CYS A 26 1.941 -2.830 0.019 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.023 -3.505 1.425 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.082 -4.145 2.625 1.00 0.00 H new ATOM 371 N GLU A 27 4.293 -2.779 0.799 1.00 0.00 N ATOM 372 CA GLU A 27 5.675 -2.697 1.260 1.00 0.00 C ATOM 373 C GLU A 27 6.048 -1.259 1.576 1.00 0.00 C ATOM 374 O GLU A 27 5.722 -0.347 0.813 1.00 0.00 O ATOM 375 CB GLU A 27 6.627 -3.271 0.211 1.00 0.00 C ATOM 376 CG GLU A 27 6.690 -4.789 0.221 1.00 0.00 C ATOM 377 CD GLU A 27 7.347 -5.318 1.477 1.00 0.00 C ATOM 378 OE1 GLU A 27 6.641 -5.550 2.475 1.00 0.00 O ATOM 379 OE2 GLU A 27 8.584 -5.490 1.474 1.00 0.00 O ATOM 0 H GLU A 27 4.070 -2.156 0.023 1.00 0.00 H new ATOM 0 HA GLU A 27 5.765 -3.288 2.171 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.313 -2.934 -0.777 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.627 -2.872 0.381 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.682 -5.195 0.140 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.244 -5.135 -0.652 1.00 0.00 H new ATOM 386 N ALA A 28 6.725 -1.071 2.708 1.00 0.00 N ATOM 387 CA ALA A 28 7.074 0.258 3.209 1.00 0.00 C ATOM 388 C ALA A 28 5.823 1.100 3.411 1.00 0.00 C ATOM 389 O ALA A 28 5.871 2.328 3.367 1.00 0.00 O ATOM 390 CB ALA A 28 8.044 0.956 2.269 1.00 0.00 C ATOM 0 H ALA A 28 7.047 -1.834 3.303 1.00 0.00 H new ATOM 0 HA ALA A 28 7.567 0.137 4.174 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.288 1.942 2.664 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.955 0.365 2.182 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.585 1.062 1.286 1.00 0.00 H new ATOM 396 N LEU A 29 4.710 0.410 3.645 1.00 0.00 N ATOM 397 CA LEU A 29 3.401 1.035 3.796 1.00 0.00 C ATOM 398 C LEU A 29 2.964 1.750 2.519 1.00 0.00 C ATOM 399 O LEU A 29 2.230 2.734 2.571 1.00 0.00 O ATOM 400 CB LEU A 29 3.384 2.007 4.980 1.00 0.00 C ATOM 401 CG LEU A 29 3.701 1.386 6.344 1.00 0.00 C ATOM 402 CD1 LEU A 29 3.485 2.400 7.456 1.00 0.00 C ATOM 403 CD2 LEU A 29 2.851 0.149 6.584 1.00 0.00 C ATOM 0 H LEU A 29 4.692 -0.606 3.736 1.00 0.00 H new ATOM 0 HA LEU A 29 2.688 0.235 3.994 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.104 2.802 4.786 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.400 2.473 5.032 1.00 0.00 H new ATOM 0 HG LEU A 29 4.749 1.088 6.345 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.715 1.940 8.417 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.139 3.258 7.298 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.446 2.730 7.451 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.093 -0.275 7.558 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.796 0.422 6.559 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.054 -0.588 5.807 1.00 0.00 H new ATOM 415 N PHE A 30 3.422 1.259 1.375 1.00 0.00 N ATOM 416 CA PHE A 30 2.969 1.772 0.087 1.00 0.00 C ATOM 417 C PHE A 30 2.585 0.623 -0.833 1.00 0.00 C ATOM 418 O PHE A 30 3.304 -0.377 -0.931 1.00 0.00 O ATOM 419 CB PHE A 30 4.043 2.638 -0.574 1.00 0.00 C ATOM 420 CG PHE A 30 4.228 3.977 0.083 1.00 0.00 C ATOM 421 CD1 PHE A 30 3.393 5.036 -0.235 1.00 0.00 C ATOM 422 CD2 PHE A 30 5.231 4.179 1.015 1.00 0.00 C ATOM 423 CE1 PHE A 30 3.555 6.269 0.362 1.00 0.00 C ATOM 424 CE2 PHE A 30 5.399 5.412 1.617 1.00 0.00 C ATOM 425 CZ PHE A 30 4.559 6.458 1.291 1.00 0.00 C ATOM 0 H PHE A 30 4.107 0.506 1.312 1.00 0.00 H new ATOM 0 HA PHE A 30 2.093 2.396 0.264 1.00 0.00 H new ATOM 0 HB2 PHE A 30 4.991 2.101 -0.557 1.00 0.00 H new ATOM 0 HB3 PHE A 30 3.781 2.790 -1.621 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.605 4.894 -0.960 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.890 3.364 1.275 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.897 7.086 0.103 1.00 0.00 H new ATOM 0 HE2 PHE A 30 6.187 5.557 2.342 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.687 7.422 1.761 1.00 0.00 H new ATOM 435 N CYS A 31 1.437 0.762 -1.485 1.00 0.00 N ATOM 436 CA CYS A 31 0.927 -0.272 -2.377 1.00 0.00 C ATOM 437 C CYS A 31 1.867 -0.439 -3.558 1.00 0.00 C ATOM 438 O CYS A 31 2.098 0.504 -4.318 1.00 0.00 O ATOM 439 CB CYS A 31 -0.488 0.080 -2.855 1.00 0.00 C ATOM 440 SG CYS A 31 -1.224 -1.104 -4.041 1.00 0.00 S ATOM 0 H CYS A 31 0.839 1.585 -1.412 1.00 0.00 H new ATOM 0 HA CYS A 31 0.874 -1.215 -1.834 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.141 0.152 -1.985 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.463 1.066 -3.318 1.00 0.00 H new ATOM 445 N GLN A 32 2.430 -1.632 -3.687 1.00 0.00 N ATOM 446 CA GLN A 32 3.399 -1.904 -4.734 1.00 0.00 C ATOM 447 C GLN A 32 2.707 -2.058 -6.074 1.00 0.00 C ATOM 448 O GLN A 32 1.830 -2.932 -6.192 1.00 0.00 O ATOM 449 CB GLN A 32 4.219 -3.156 -4.419 1.00 0.00 C ATOM 450 CG GLN A 32 5.140 -3.005 -3.221 1.00 0.00 C ATOM 451 CD GLN A 32 5.982 -1.741 -3.285 1.00 0.00 C ATOM 452 OE1 GLN A 32 7.070 -1.738 -3.858 1.00 0.00 O ATOM 453 NE2 GLN A 32 5.498 -0.664 -2.686 1.00 0.00 N ATOM 454 OXT GLN A 32 3.059 -1.317 -7.006 1.00 0.00 O ATOM 0 H GLN A 32 2.231 -2.426 -3.078 1.00 0.00 H new ATOM 0 HA GLN A 32 4.080 -1.054 -4.784 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.538 -3.988 -4.239 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.816 -3.416 -5.293 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.544 -2.994 -2.309 1.00 0.00 H new ATOM 0 HG3 GLN A 32 5.798 -3.872 -3.162 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.591 -0.703 -2.220 1.00 0.00 H new ATOM 0 HE22 GLN A 32 6.032 0.205 -2.690 1.00 0.00 H new TER 463 GLN A 32