USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 305 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 CYS N :NH3+ 168:sc= -0.0709 (180deg=-0.228) USER MOD Single : A 9 LYS NZ :NH3+ -175:sc= -1.55 (180deg=-1.77) USER MOD Single : A 12 GLN : amide:sc= -0.208 X(o=-0.21,f=0) USER MOD Single : A 14 MET CE :methyl -157:sc= 0 (180deg=-0.253) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl -155:sc= -1.99! (180deg=-2.68!) USER MOD Single : A 24 GLN : amide:sc= -1.67 K(o=-1.7,f=-9.7!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -11.868 0.593 -4.187 1.00 0.00 N ATOM 2 CA CYS A 1 -12.906 1.258 -3.357 1.00 0.00 C ATOM 3 C CYS A 1 -13.278 0.404 -2.147 1.00 0.00 C ATOM 4 O CYS A 1 -14.379 0.521 -1.608 1.00 0.00 O ATOM 5 CB CYS A 1 -14.137 1.506 -4.234 1.00 0.00 C ATOM 6 SG CYS A 1 -15.436 2.529 -3.461 1.00 0.00 S ATOM 0 H1 CYS A 1 -11.781 1.089 -5.097 1.00 0.00 H new ATOM 0 H2 CYS A 1 -10.955 0.621 -3.689 1.00 0.00 H new ATOM 0 H3 CYS A 1 -12.140 -0.396 -4.356 1.00 0.00 H new ATOM 0 HA CYS A 1 -12.516 2.203 -2.978 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -13.816 1.988 -5.157 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -14.568 0.544 -4.510 1.00 0.00 H new ATOM 13 N TRP A 2 -12.353 -0.457 -1.726 1.00 0.00 N ATOM 14 CA TRP A 2 -12.580 -1.333 -0.579 1.00 0.00 C ATOM 15 C TRP A 2 -11.428 -2.323 -0.421 1.00 0.00 C ATOM 16 O TRP A 2 -11.052 -2.680 0.695 1.00 0.00 O ATOM 17 CB TRP A 2 -13.906 -2.089 -0.732 1.00 0.00 C ATOM 18 CG TRP A 2 -14.835 -1.897 0.429 1.00 0.00 C ATOM 19 CD1 TRP A 2 -14.574 -2.170 1.742 1.00 0.00 C ATOM 20 CD2 TRP A 2 -16.176 -1.392 0.383 1.00 0.00 C ATOM 21 NE1 TRP A 2 -15.668 -1.865 2.514 1.00 0.00 N ATOM 22 CE2 TRP A 2 -16.662 -1.385 1.704 1.00 0.00 C ATOM 23 CE3 TRP A 2 -17.013 -0.942 -0.645 1.00 0.00 C ATOM 24 CZ2 TRP A 2 -17.945 -0.948 2.023 1.00 0.00 C ATOM 25 CZ3 TRP A 2 -18.287 -0.508 -0.325 1.00 0.00 C ATOM 26 CH2 TRP A 2 -18.742 -0.512 0.998 1.00 0.00 C ATOM 0 H TRP A 2 -11.438 -0.566 -2.163 1.00 0.00 H new ATOM 0 HA TRP A 2 -12.632 -0.713 0.316 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -14.402 -1.758 -1.644 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -13.698 -3.152 -0.850 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -13.643 -2.568 2.118 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -15.730 -1.978 3.526 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -16.670 -0.934 -1.669 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -18.299 -0.953 3.043 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -18.942 -0.160 -1.110 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -19.741 -0.165 1.215 1.00 0.00 H new ATOM 37 N LEU A 3 -10.873 -2.755 -1.549 1.00 0.00 N ATOM 38 CA LEU A 3 -9.760 -3.701 -1.549 1.00 0.00 C ATOM 39 C LEU A 3 -8.423 -2.985 -1.355 1.00 0.00 C ATOM 40 O LEU A 3 -7.370 -3.620 -1.360 1.00 0.00 O ATOM 41 CB LEU A 3 -9.718 -4.494 -2.862 1.00 0.00 C ATOM 42 CG LEU A 3 -11.072 -4.747 -3.529 1.00 0.00 C ATOM 43 CD1 LEU A 3 -10.878 -5.340 -4.916 1.00 0.00 C ATOM 44 CD2 LEU A 3 -11.924 -5.668 -2.671 1.00 0.00 C ATOM 0 H LEU A 3 -11.176 -2.464 -2.478 1.00 0.00 H new ATOM 0 HA LEU A 3 -9.920 -4.386 -0.716 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -9.081 -3.960 -3.567 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -9.244 -5.456 -2.669 1.00 0.00 H new ATOM 0 HG LEU A 3 -11.591 -3.794 -3.630 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -11.850 -5.514 -5.377 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -10.304 -4.647 -5.531 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -10.340 -6.285 -4.836 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -12.883 -5.837 -3.160 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -11.411 -6.621 -2.539 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -12.090 -5.208 -1.697 1.00 0.00 H new ATOM 56 N CYS A 4 -8.460 -1.660 -1.207 1.00 0.00 N ATOM 57 CA CYS A 4 -7.235 -0.882 -1.043 1.00 0.00 C ATOM 58 C CYS A 4 -6.312 -1.480 0.004 1.00 0.00 C ATOM 59 O CYS A 4 -5.272 -2.023 -0.346 1.00 0.00 O ATOM 60 CB CYS A 4 -7.541 0.563 -0.704 1.00 0.00 C ATOM 61 SG CYS A 4 -6.605 1.716 -1.740 1.00 0.00 S ATOM 0 H CYS A 4 -9.318 -1.108 -1.197 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.717 -0.914 -2.001 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.608 0.747 -0.830 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.308 0.747 0.345 1.00 0.00 H new ATOM 66 N ARG A 5 -6.686 -1.378 1.287 1.00 0.00 N ATOM 67 CA ARG A 5 -5.866 -1.939 2.368 1.00 0.00 C ATOM 68 C ARG A 5 -5.100 -3.156 1.860 1.00 0.00 C ATOM 69 O ARG A 5 -3.928 -3.360 2.167 1.00 0.00 O ATOM 70 CB ARG A 5 -6.745 -2.331 3.559 1.00 0.00 C ATOM 71 CG ARG A 5 -7.669 -3.504 3.275 1.00 0.00 C ATOM 72 CD ARG A 5 -8.733 -3.646 4.348 1.00 0.00 C ATOM 73 NE ARG A 5 -9.756 -4.618 3.972 1.00 0.00 N ATOM 74 CZ ARG A 5 -10.948 -4.703 4.554 1.00 0.00 C ATOM 75 NH1 ARG A 5 -11.270 -3.885 5.548 1.00 0.00 N ATOM 76 NH2 ARG A 5 -11.819 -5.612 4.140 1.00 0.00 N ATOM 0 H ARG A 5 -7.541 -0.918 1.599 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.155 -1.181 2.697 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -6.105 -2.580 4.405 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.345 -1.471 3.856 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -8.146 -3.366 2.304 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.085 -4.423 3.216 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.267 -3.953 5.284 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -9.200 -2.678 4.527 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.543 -5.271 3.218 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.601 -3.186 5.870 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -12.186 -3.956 5.990 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -11.574 -6.243 3.377 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -12.735 -5.680 4.584 1.00 0.00 H new ATOM 90 N ALA A 6 -5.759 -3.944 1.027 1.00 0.00 N ATOM 91 CA ALA A 6 -5.115 -5.093 0.440 1.00 0.00 C ATOM 92 C ALA A 6 -3.889 -4.634 -0.347 1.00 0.00 C ATOM 93 O ALA A 6 -2.756 -4.950 0.010 1.00 0.00 O ATOM 94 CB ALA A 6 -6.084 -5.848 -0.459 1.00 0.00 C ATOM 0 H ALA A 6 -6.730 -3.806 0.748 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.798 -5.773 1.230 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.580 -6.712 -0.893 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -6.939 -6.184 0.128 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -6.428 -5.190 -1.257 1.00 0.00 H new ATOM 100 N LEU A 7 -4.119 -3.849 -1.401 1.00 0.00 N ATOM 101 CA LEU A 7 -3.044 -3.324 -2.235 1.00 0.00 C ATOM 102 C LEU A 7 -1.913 -2.794 -1.381 1.00 0.00 C ATOM 103 O LEU A 7 -0.742 -2.819 -1.779 1.00 0.00 O ATOM 104 CB LEU A 7 -3.574 -2.212 -3.148 1.00 0.00 C ATOM 105 CG LEU A 7 -2.505 -1.427 -3.919 1.00 0.00 C ATOM 106 CD1 LEU A 7 -3.088 -0.845 -5.198 1.00 0.00 C ATOM 107 CD2 LEU A 7 -1.920 -0.323 -3.049 1.00 0.00 C ATOM 0 H LEU A 7 -5.052 -3.562 -1.697 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.662 -4.138 -2.851 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -4.265 -2.654 -3.866 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.149 -1.511 -2.542 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.703 -2.114 -4.188 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.315 -0.292 -5.731 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.458 -1.653 -5.830 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.910 -0.173 -4.950 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.164 0.223 -3.613 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.713 0.362 -2.748 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.464 -0.762 -2.162 1.00 0.00 H new ATOM 119 N ILE A 8 -2.251 -2.318 -0.195 1.00 0.00 N ATOM 120 CA ILE A 8 -1.232 -1.803 0.668 1.00 0.00 C ATOM 121 C ILE A 8 -0.347 -2.943 1.142 1.00 0.00 C ATOM 122 O ILE A 8 0.849 -2.774 1.366 1.00 0.00 O ATOM 123 CB ILE A 8 -1.789 -0.950 1.836 1.00 0.00 C ATOM 124 CG1 ILE A 8 -2.202 -1.814 3.035 1.00 0.00 C ATOM 125 CG2 ILE A 8 -2.961 -0.090 1.346 1.00 0.00 C ATOM 126 CD1 ILE A 8 -1.441 -1.488 4.301 1.00 0.00 C ATOM 0 H ILE A 8 -3.201 -2.282 0.175 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.623 -1.106 0.092 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.990 -0.294 2.182 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.269 -1.683 3.217 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.047 -2.864 2.787 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.346 0.506 2.174 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -2.619 0.572 0.550 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.752 -0.736 0.965 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.783 -2.136 5.108 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.375 -1.646 4.136 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.616 -0.447 4.573 1.00 0.00 H new ATOM 138 N LYS A 9 -0.935 -4.130 1.221 1.00 0.00 N ATOM 139 CA LYS A 9 -0.187 -5.322 1.581 1.00 0.00 C ATOM 140 C LYS A 9 0.930 -5.505 0.589 1.00 0.00 C ATOM 141 O LYS A 9 2.053 -5.843 0.940 1.00 0.00 O ATOM 142 CB LYS A 9 -1.090 -6.551 1.549 1.00 0.00 C ATOM 143 CG LYS A 9 -0.961 -7.423 0.283 1.00 0.00 C ATOM 144 CD LYS A 9 -2.199 -7.346 -0.604 1.00 0.00 C ATOM 145 CE LYS A 9 -2.027 -6.334 -1.740 1.00 0.00 C ATOM 146 NZ LYS A 9 -3.111 -6.449 -2.757 1.00 0.00 N ATOM 0 H LYS A 9 -1.926 -4.290 1.040 1.00 0.00 H new ATOM 0 HA LYS A 9 0.210 -5.206 2.590 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.870 -7.168 2.420 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.126 -6.225 1.643 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.088 -7.104 -0.287 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.790 -8.459 0.575 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.407 -8.330 -1.023 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.062 -7.069 0.001 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.021 -5.325 -1.329 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.061 -6.488 -2.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.912 -5.806 -3.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.156 -7.427 -3.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.022 -6.194 -2.324 1.00 0.00 H new ATOM 160 N ARG A 10 0.598 -5.253 -0.666 1.00 0.00 N ATOM 161 CA ARG A 10 1.574 -5.367 -1.731 1.00 0.00 C ATOM 162 C ARG A 10 2.695 -4.416 -1.422 1.00 0.00 C ATOM 163 O ARG A 10 3.852 -4.660 -1.753 1.00 0.00 O ATOM 164 CB ARG A 10 0.952 -5.062 -3.093 1.00 0.00 C ATOM 165 CG ARG A 10 0.498 -6.289 -3.884 1.00 0.00 C ATOM 166 CD ARG A 10 0.521 -7.592 -3.071 1.00 0.00 C ATOM 167 NE ARG A 10 1.852 -8.182 -2.981 1.00 0.00 N ATOM 168 CZ ARG A 10 2.079 -9.464 -2.708 1.00 0.00 C ATOM 169 NH1 ARG A 10 1.067 -10.290 -2.469 1.00 0.00 N ATOM 170 NH2 ARG A 10 3.326 -9.918 -2.662 1.00 0.00 N ATOM 0 H ARG A 10 -0.334 -4.970 -0.969 1.00 0.00 H new ATOM 0 HA ARG A 10 1.949 -6.389 -1.786 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.094 -4.406 -2.945 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.677 -4.510 -3.691 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.514 -6.119 -4.252 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.140 -6.405 -4.757 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.148 -7.394 -2.066 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.159 -8.311 -3.527 1.00 0.00 H new ATOM 0 HE ARG A 10 2.657 -7.575 -3.137 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.108 -9.943 -2.494 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.248 -11.272 -2.260 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.106 -9.284 -2.836 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.504 -10.900 -2.453 1.00 0.00 H new ATOM 184 N ILE A 11 2.338 -3.348 -0.729 1.00 0.00 N ATOM 185 CA ILE A 11 3.324 -2.389 -0.310 1.00 0.00 C ATOM 186 C ILE A 11 4.195 -3.018 0.764 1.00 0.00 C ATOM 187 O ILE A 11 5.380 -2.712 0.875 1.00 0.00 O ATOM 188 CB ILE A 11 2.700 -1.100 0.259 1.00 0.00 C ATOM 189 CG1 ILE A 11 2.955 0.074 -0.686 1.00 0.00 C ATOM 190 CG2 ILE A 11 3.259 -0.815 1.652 1.00 0.00 C ATOM 191 CD1 ILE A 11 1.982 0.126 -1.844 1.00 0.00 C ATOM 0 H ILE A 11 1.381 -3.132 -0.451 1.00 0.00 H new ATOM 0 HA ILE A 11 3.905 -2.115 -1.191 1.00 0.00 H new ATOM 0 HB ILE A 11 1.622 -1.236 0.346 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.892 1.006 -0.124 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.971 0.005 -1.075 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.811 0.098 2.044 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.025 -1.648 2.315 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.340 -0.692 1.592 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.216 0.981 -2.478 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.062 -0.791 -2.428 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.966 0.225 -1.461 1.00 0.00 H new ATOM 203 N GLN A 12 3.592 -3.899 1.562 1.00 0.00 N ATOM 204 CA GLN A 12 4.327 -4.558 2.623 1.00 0.00 C ATOM 205 C GLN A 12 5.039 -5.778 2.074 1.00 0.00 C ATOM 206 O GLN A 12 6.040 -6.233 2.627 1.00 0.00 O ATOM 207 CB GLN A 12 3.390 -4.952 3.775 1.00 0.00 C ATOM 208 CG GLN A 12 2.666 -6.279 3.574 1.00 0.00 C ATOM 209 CD GLN A 12 3.069 -7.325 4.595 1.00 0.00 C ATOM 210 OE1 GLN A 12 2.307 -7.645 5.507 1.00 0.00 O ATOM 211 NE2 GLN A 12 4.275 -7.865 4.445 1.00 0.00 N ATOM 0 H GLN A 12 2.610 -4.165 1.490 1.00 0.00 H new ATOM 0 HA GLN A 12 5.068 -3.863 3.018 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.970 -5.005 4.697 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.648 -4.164 3.909 1.00 0.00 H new ATOM 0 HG2 GLN A 12 1.590 -6.114 3.634 1.00 0.00 H new ATOM 0 HG3 GLN A 12 2.876 -6.655 2.573 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.874 -7.570 3.674 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.601 -8.575 5.101 1.00 0.00 H new ATOM 220 N ALA A 13 4.506 -6.309 0.982 1.00 0.00 N ATOM 221 CA ALA A 13 5.080 -7.478 0.364 1.00 0.00 C ATOM 222 C ALA A 13 6.117 -7.098 -0.677 1.00 0.00 C ATOM 223 O ALA A 13 7.046 -7.859 -0.948 1.00 0.00 O ATOM 224 CB ALA A 13 3.998 -8.355 -0.245 1.00 0.00 C ATOM 0 H ALA A 13 3.678 -5.943 0.512 1.00 0.00 H new ATOM 0 HA ALA A 13 5.585 -8.051 1.142 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.456 -9.231 -0.705 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.307 -8.675 0.535 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.455 -7.790 -1.002 1.00 0.00 H new ATOM 230 N MET A 14 5.967 -5.912 -1.254 1.00 0.00 N ATOM 231 CA MET A 14 6.913 -5.446 -2.254 1.00 0.00 C ATOM 232 C MET A 14 8.307 -5.362 -1.652 1.00 0.00 C ATOM 233 O MET A 14 9.306 -5.449 -2.366 1.00 0.00 O ATOM 234 CB MET A 14 6.500 -4.083 -2.815 1.00 0.00 C ATOM 235 CG MET A 14 6.550 -2.960 -1.793 1.00 0.00 C ATOM 236 SD MET A 14 6.864 -1.350 -2.545 1.00 0.00 S ATOM 237 CE MET A 14 7.082 -0.333 -1.085 1.00 0.00 C ATOM 0 H MET A 14 5.207 -5.263 -1.048 1.00 0.00 H new ATOM 0 HA MET A 14 6.918 -6.162 -3.076 1.00 0.00 H new ATOM 0 HB2 MET A 14 7.153 -3.831 -3.650 1.00 0.00 H new ATOM 0 HB3 MET A 14 5.488 -4.155 -3.213 1.00 0.00 H new ATOM 0 HG2 MET A 14 5.605 -2.925 -1.250 1.00 0.00 H new ATOM 0 HG3 MET A 14 7.330 -3.174 -1.062 1.00 0.00 H new ATOM 0 HE1 MET A 14 6.878 0.709 -1.333 1.00 0.00 H new ATOM 0 HE2 MET A 14 6.394 -0.662 -0.306 1.00 0.00 H new ATOM 0 HE3 MET A 14 8.107 -0.426 -0.726 1.00 0.00 H new ATOM 247 N ILE A 15 8.377 -5.198 -0.327 1.00 0.00 N ATOM 248 CA ILE A 15 9.675 -5.114 0.340 1.00 0.00 C ATOM 249 C ILE A 15 9.728 -5.971 1.611 1.00 0.00 C ATOM 250 O ILE A 15 8.957 -5.759 2.546 1.00 0.00 O ATOM 251 CB ILE A 15 10.063 -3.652 0.676 1.00 0.00 C ATOM 252 CG1 ILE A 15 9.340 -3.148 1.931 1.00 0.00 C ATOM 253 CG2 ILE A 15 9.772 -2.739 -0.506 1.00 0.00 C ATOM 254 CD1 ILE A 15 7.834 -3.231 1.844 1.00 0.00 C ATOM 0 H ILE A 15 7.569 -5.122 0.291 1.00 0.00 H new ATOM 0 HA ILE A 15 10.402 -5.509 -0.370 1.00 0.00 H new ATOM 0 HB ILE A 15 11.133 -3.635 0.881 1.00 0.00 H new ATOM 0 HG12 ILE A 15 9.677 -3.728 2.790 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.627 -2.112 2.113 1.00 0.00 H new ATOM 0 HG21 ILE A 15 10.050 -1.716 -0.253 1.00 0.00 H new ATOM 0 HG22 ILE A 15 10.348 -3.068 -1.371 1.00 0.00 H new ATOM 0 HG23 ILE A 15 8.709 -2.778 -0.742 1.00 0.00 H new ATOM 0 HD11 ILE A 15 7.395 -2.857 2.769 1.00 0.00 H new ATOM 0 HD12 ILE A 15 7.484 -2.628 1.006 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.535 -4.268 1.694 1.00 0.00 H new ATOM 266 N PRO A 16 10.650 -6.954 1.661 1.00 0.00 N ATOM 267 CA PRO A 16 10.806 -7.835 2.819 1.00 0.00 C ATOM 268 C PRO A 16 11.704 -7.226 3.894 1.00 0.00 C ATOM 269 O PRO A 16 11.640 -7.609 5.063 1.00 0.00 O ATOM 270 CB PRO A 16 11.465 -9.068 2.211 1.00 0.00 C ATOM 271 CG PRO A 16 12.301 -8.535 1.097 1.00 0.00 C ATOM 272 CD PRO A 16 11.613 -7.287 0.593 1.00 0.00 C ATOM 0 HA PRO A 16 9.860 -8.034 3.323 1.00 0.00 H new ATOM 0 HB2 PRO A 16 12.073 -9.596 2.946 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.721 -9.776 1.845 1.00 0.00 H new ATOM 0 HG2 PRO A 16 13.309 -8.307 1.445 1.00 0.00 H new ATOM 0 HG3 PRO A 16 12.398 -9.272 0.300 1.00 0.00 H new ATOM 0 HD2 PRO A 16 12.324 -6.477 0.430 1.00 0.00 H new ATOM 0 HD3 PRO A 16 11.109 -7.465 -0.357 1.00 0.00 H new ATOM 280 N LYS A 17 12.540 -6.274 3.488 1.00 0.00 N ATOM 281 CA LYS A 17 13.453 -5.605 4.409 1.00 0.00 C ATOM 282 C LYS A 17 14.128 -4.417 3.730 1.00 0.00 C ATOM 283 O LYS A 17 15.327 -4.192 3.895 1.00 0.00 O ATOM 284 CB LYS A 17 14.516 -6.580 4.921 1.00 0.00 C ATOM 285 CG LYS A 17 15.473 -5.957 5.928 1.00 0.00 C ATOM 286 CD LYS A 17 16.918 -6.032 5.456 1.00 0.00 C ATOM 287 CE LYS A 17 17.881 -5.586 6.544 1.00 0.00 C ATOM 288 NZ LYS A 17 18.411 -6.738 7.324 1.00 0.00 N ATOM 0 H LYS A 17 12.604 -5.948 2.524 1.00 0.00 H new ATOM 0 HA LYS A 17 12.869 -5.243 5.256 1.00 0.00 H new ATOM 0 HB2 LYS A 17 14.022 -7.435 5.382 1.00 0.00 H new ATOM 0 HB3 LYS A 17 15.088 -6.960 4.074 1.00 0.00 H new ATOM 0 HG2 LYS A 17 15.198 -4.915 6.094 1.00 0.00 H new ATOM 0 HG3 LYS A 17 15.376 -6.468 6.886 1.00 0.00 H new ATOM 0 HD2 LYS A 17 17.152 -7.054 5.157 1.00 0.00 H new ATOM 0 HD3 LYS A 17 17.047 -5.405 4.574 1.00 0.00 H new ATOM 0 HE2 LYS A 17 18.710 -5.041 6.093 1.00 0.00 H new ATOM 0 HE3 LYS A 17 17.373 -4.895 7.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 19.064 -6.391 8.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 17.622 -7.244 7.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 18.918 -7.385 6.687 1.00 0.00 H new ATOM 302 N GLY A 18 13.353 -3.660 2.962 1.00 0.00 N ATOM 303 CA GLY A 18 13.901 -2.508 2.272 1.00 0.00 C ATOM 304 C GLY A 18 12.903 -1.859 1.333 1.00 0.00 C ATOM 305 O GLY A 18 12.771 -2.263 0.178 1.00 0.00 O ATOM 0 H GLY A 18 12.358 -3.823 2.805 1.00 0.00 H new ATOM 0 HA2 GLY A 18 14.233 -1.774 3.006 1.00 0.00 H new ATOM 0 HA3 GLY A 18 14.781 -2.813 1.706 1.00 0.00 H new ATOM 309 N GLY A 19 12.202 -0.846 1.830 1.00 0.00 N ATOM 310 CA GLY A 19 11.223 -0.148 1.019 1.00 0.00 C ATOM 311 C GLY A 19 10.762 1.141 1.667 1.00 0.00 C ATOM 312 O GLY A 19 11.507 1.755 2.430 1.00 0.00 O ATOM 0 H GLY A 19 12.295 -0.495 2.783 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.653 0.071 0.042 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.363 -0.797 0.851 1.00 0.00 H new ATOM 316 N ARG A 20 9.532 1.553 1.367 1.00 0.00 N ATOM 317 CA ARG A 20 8.981 2.780 1.934 1.00 0.00 C ATOM 318 C ARG A 20 7.445 2.756 1.929 1.00 0.00 C ATOM 319 O ARG A 20 6.829 2.041 2.720 1.00 0.00 O ATOM 320 CB ARG A 20 9.500 4.003 1.165 1.00 0.00 C ATOM 321 CG ARG A 20 10.946 4.359 1.467 1.00 0.00 C ATOM 322 CD ARG A 20 11.870 3.959 0.327 1.00 0.00 C ATOM 323 NE ARG A 20 12.882 4.979 0.062 1.00 0.00 N ATOM 324 CZ ARG A 20 13.970 4.769 -0.674 1.00 0.00 C ATOM 325 NH1 ARG A 20 14.190 3.579 -1.221 1.00 0.00 N ATOM 326 NH2 ARG A 20 14.840 5.752 -0.864 1.00 0.00 N ATOM 0 H ARG A 20 8.901 1.057 0.737 1.00 0.00 H new ATOM 0 HA ARG A 20 9.311 2.849 2.971 1.00 0.00 H new ATOM 0 HB2 ARG A 20 9.399 3.816 0.096 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.869 4.861 1.400 1.00 0.00 H new ATOM 0 HG2 ARG A 20 11.028 5.431 1.644 1.00 0.00 H new ATOM 0 HG3 ARG A 20 11.261 3.860 2.384 1.00 0.00 H new ATOM 0 HD2 ARG A 20 12.360 3.016 0.571 1.00 0.00 H new ATOM 0 HD3 ARG A 20 11.281 3.789 -0.575 1.00 0.00 H new ATOM 0 HE ARG A 20 12.746 5.906 0.465 1.00 0.00 H new ATOM 0 HH11 ARG A 20 13.523 2.821 -1.078 1.00 0.00 H new ATOM 0 HH12 ARG A 20 15.026 3.423 -1.784 1.00 0.00 H new ATOM 0 HH21 ARG A 20 14.674 6.668 -0.446 1.00 0.00 H new ATOM 0 HH22 ARG A 20 15.675 5.592 -1.428 1.00 0.00 H new ATOM 340 N MET A 21 6.833 3.543 1.038 1.00 0.00 N ATOM 341 CA MET A 21 5.380 3.631 0.929 1.00 0.00 C ATOM 342 C MET A 21 5.015 4.722 -0.070 1.00 0.00 C ATOM 343 O MET A 21 5.897 5.242 -0.750 1.00 0.00 O ATOM 344 CB MET A 21 4.760 3.969 2.288 1.00 0.00 C ATOM 345 CG MET A 21 5.095 5.375 2.764 1.00 0.00 C ATOM 346 SD MET A 21 5.291 5.486 4.556 1.00 0.00 S ATOM 347 CE MET A 21 4.039 4.333 5.121 1.00 0.00 C ATOM 0 H MET A 21 7.333 4.135 0.375 1.00 0.00 H new ATOM 0 HA MET A 21 4.995 2.669 0.593 1.00 0.00 H new ATOM 0 HB2 MET A 21 3.677 3.862 2.223 1.00 0.00 H new ATOM 0 HB3 MET A 21 5.108 3.249 3.029 1.00 0.00 H new ATOM 0 HG2 MET A 21 6.015 5.706 2.282 1.00 0.00 H new ATOM 0 HG3 MET A 21 4.306 6.057 2.447 1.00 0.00 H new ATOM 0 HE1 MET A 21 3.728 4.600 6.131 1.00 0.00 H new ATOM 0 HE2 MET A 21 3.178 4.374 4.453 1.00 0.00 H new ATOM 0 HE3 MET A 21 4.449 3.323 5.123 1.00 0.00 H new ATOM 357 N LEU A 22 3.724 5.084 -0.125 1.00 0.00 N ATOM 358 CA LEU A 22 3.241 6.150 -1.018 1.00 0.00 C ATOM 359 C LEU A 22 1.952 5.780 -1.757 1.00 0.00 C ATOM 360 O LEU A 22 1.077 6.626 -1.912 1.00 0.00 O ATOM 361 CB LEU A 22 4.308 6.556 -2.042 1.00 0.00 C ATOM 362 CG LEU A 22 3.870 7.583 -3.096 1.00 0.00 C ATOM 363 CD1 LEU A 22 3.110 6.913 -4.231 1.00 0.00 C ATOM 364 CD2 LEU A 22 3.025 8.675 -2.461 1.00 0.00 C ATOM 0 H LEU A 22 2.993 4.653 0.441 1.00 0.00 H new ATOM 0 HA LEU A 22 3.022 6.994 -0.364 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.165 6.960 -1.504 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.649 5.658 -2.557 1.00 0.00 H new ATOM 0 HG LEU A 22 4.768 8.038 -3.514 1.00 0.00 H new ATOM 0 HD11 LEU A 22 2.812 7.664 -4.963 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.751 6.173 -4.711 1.00 0.00 H new ATOM 0 HD13 LEU A 22 2.222 6.421 -3.834 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.725 9.393 -3.224 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.137 8.232 -2.010 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.606 9.184 -1.693 1.00 0.00 H new ATOM 376 N PRO A 23 1.807 4.528 -2.238 1.00 0.00 N ATOM 377 CA PRO A 23 0.627 4.090 -2.974 1.00 0.00 C ATOM 378 C PRO A 23 -0.500 3.653 -2.066 1.00 0.00 C ATOM 379 O PRO A 23 -1.653 3.874 -2.380 1.00 0.00 O ATOM 380 CB PRO A 23 1.138 2.905 -3.808 1.00 0.00 C ATOM 381 CG PRO A 23 2.594 2.786 -3.481 1.00 0.00 C ATOM 382 CD PRO A 23 2.748 3.430 -2.136 1.00 0.00 C ATOM 0 HA PRO A 23 0.206 4.898 -3.572 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.603 1.989 -3.558 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.988 3.081 -4.873 1.00 0.00 H new ATOM 0 HG2 PRO A 23 2.908 1.743 -3.456 1.00 0.00 H new ATOM 0 HG3 PRO A 23 3.208 3.286 -4.230 1.00 0.00 H new ATOM 0 HD2 PRO A 23 2.498 2.749 -1.323 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.766 3.776 -1.960 1.00 0.00 H new ATOM 390 N GLN A 24 -0.147 3.046 -0.942 1.00 0.00 N ATOM 391 CA GLN A 24 -1.131 2.583 0.039 1.00 0.00 C ATOM 392 C GLN A 24 -1.712 3.768 0.800 1.00 0.00 C ATOM 393 O GLN A 24 -2.776 3.662 1.406 1.00 0.00 O ATOM 394 CB GLN A 24 -0.507 1.567 0.998 1.00 0.00 C ATOM 395 CG GLN A 24 0.859 1.971 1.529 1.00 0.00 C ATOM 396 CD GLN A 24 0.892 2.055 3.042 1.00 0.00 C ATOM 397 OE1 GLN A 24 1.036 3.136 3.615 1.00 0.00 O ATOM 398 NE2 GLN A 24 0.760 0.909 3.700 1.00 0.00 N ATOM 0 H GLN A 24 0.821 2.859 -0.681 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.942 2.084 -0.491 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.182 1.417 1.840 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.417 0.609 0.487 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.604 1.250 1.192 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.137 2.937 1.109 1.00 0.00 H new ATOM 0 HE21 GLN A 24 0.643 0.036 3.186 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.776 0.902 4.720 1.00 0.00 H new ATOM 407 N LEU A 25 -1.029 4.911 0.735 1.00 0.00 N ATOM 408 CA LEU A 25 -1.520 6.115 1.389 1.00 0.00 C ATOM 409 C LEU A 25 -2.477 6.824 0.454 1.00 0.00 C ATOM 410 O LEU A 25 -3.577 7.212 0.845 1.00 0.00 O ATOM 411 CB LEU A 25 -0.375 7.050 1.786 1.00 0.00 C ATOM 412 CG LEU A 25 0.553 6.521 2.882 1.00 0.00 C ATOM 413 CD1 LEU A 25 -0.247 5.843 3.989 1.00 0.00 C ATOM 414 CD2 LEU A 25 1.571 5.561 2.292 1.00 0.00 C ATOM 0 H LEU A 25 -0.144 5.024 0.241 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.035 5.829 2.306 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.222 7.263 0.899 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.800 7.997 2.119 1.00 0.00 H new ATOM 0 HG LEU A 25 1.085 7.366 3.319 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.434 5.475 4.757 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.938 6.561 4.431 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.809 5.008 3.572 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.225 5.193 3.083 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.053 4.721 1.828 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.167 6.079 1.541 1.00 0.00 H new ATOM 426 N VAL A 26 -2.070 6.926 -0.802 1.00 0.00 N ATOM 427 CA VAL A 26 -2.924 7.521 -1.819 1.00 0.00 C ATOM 428 C VAL A 26 -4.048 6.555 -2.058 1.00 0.00 C ATOM 429 O VAL A 26 -5.221 6.917 -2.160 1.00 0.00 O ATOM 430 CB VAL A 26 -2.216 7.781 -3.165 1.00 0.00 C ATOM 431 CG1 VAL A 26 -1.678 9.202 -3.227 1.00 0.00 C ATOM 432 CG2 VAL A 26 -1.108 6.772 -3.440 1.00 0.00 C ATOM 0 H VAL A 26 -1.162 6.608 -1.140 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.251 8.494 -1.453 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.964 7.656 -3.948 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.183 9.362 -4.185 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.502 9.908 -3.122 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.963 9.356 -2.419 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -0.640 6.997 -4.398 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -0.360 6.828 -2.649 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.530 5.767 -3.469 1.00 0.00 H new ATOM 442 N CYS A 27 -3.655 5.299 -2.090 1.00 0.00 N ATOM 443 CA CYS A 27 -4.572 4.211 -2.254 1.00 0.00 C ATOM 444 C CYS A 27 -5.717 4.384 -1.304 1.00 0.00 C ATOM 445 O CYS A 27 -6.882 4.437 -1.697 1.00 0.00 O ATOM 446 CB CYS A 27 -3.835 2.905 -1.981 1.00 0.00 C ATOM 447 SG CYS A 27 -4.732 1.695 -0.947 1.00 0.00 S ATOM 0 H CYS A 27 -2.680 5.011 -2.001 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.966 4.191 -3.270 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.598 2.436 -2.936 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.887 3.138 -1.497 1.00 0.00 H new ATOM 452 N ARG A 28 -5.370 4.452 -0.044 1.00 0.00 N ATOM 453 CA ARG A 28 -6.361 4.587 0.982 1.00 0.00 C ATOM 454 C ARG A 28 -7.275 5.778 0.701 1.00 0.00 C ATOM 455 O ARG A 28 -8.484 5.730 0.961 1.00 0.00 O ATOM 456 CB ARG A 28 -5.696 4.672 2.351 1.00 0.00 C ATOM 457 CG ARG A 28 -5.386 3.302 2.939 1.00 0.00 C ATOM 458 CD ARG A 28 -5.457 3.326 4.458 1.00 0.00 C ATOM 459 NE ARG A 28 -4.643 4.403 5.024 1.00 0.00 N ATOM 460 CZ ARG A 28 -4.666 4.755 6.309 1.00 0.00 C ATOM 461 NH1 ARG A 28 -5.448 4.112 7.168 1.00 0.00 N ATOM 462 NH2 ARG A 28 -3.901 5.752 6.738 1.00 0.00 N ATOM 0 H ARG A 28 -4.408 4.416 0.292 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.995 3.700 0.984 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.772 5.244 2.267 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.348 5.217 3.034 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.093 2.569 2.551 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.392 2.985 2.624 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.493 3.451 4.771 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.118 2.368 4.853 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.021 4.914 4.398 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.036 3.343 6.846 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.461 4.387 8.150 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.296 6.248 6.084 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.919 6.022 7.722 1.00 0.00 H new ATOM 476 N LEU A 29 -6.714 6.825 0.107 1.00 0.00 N ATOM 477 CA LEU A 29 -7.518 7.986 -0.260 1.00 0.00 C ATOM 478 C LEU A 29 -8.683 7.513 -1.119 1.00 0.00 C ATOM 479 O LEU A 29 -9.792 8.046 -1.050 1.00 0.00 O ATOM 480 CB LEU A 29 -6.694 9.034 -1.018 1.00 0.00 C ATOM 481 CG LEU A 29 -5.420 9.506 -0.313 1.00 0.00 C ATOM 482 CD1 LEU A 29 -4.624 10.435 -1.218 1.00 0.00 C ATOM 483 CD2 LEU A 29 -5.757 10.201 0.997 1.00 0.00 C ATOM 0 H LEU A 29 -5.724 6.895 -0.128 1.00 0.00 H new ATOM 0 HA LEU A 29 -7.883 8.463 0.650 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.420 8.622 -1.989 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -7.327 9.901 -1.207 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.809 8.632 -0.090 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.721 10.761 -0.701 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -4.349 9.906 -2.130 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.231 11.304 -1.472 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -4.838 10.529 1.482 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -6.390 11.066 0.798 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -6.285 9.508 1.651 1.00 0.00 H new ATOM 495 N VAL A 30 -8.417 6.471 -1.906 1.00 0.00 N ATOM 496 CA VAL A 30 -9.431 5.867 -2.763 1.00 0.00 C ATOM 497 C VAL A 30 -10.344 4.973 -1.929 1.00 0.00 C ATOM 498 O VAL A 30 -11.523 4.808 -2.241 1.00 0.00 O ATOM 499 CB VAL A 30 -8.786 5.061 -3.919 1.00 0.00 C ATOM 500 CG1 VAL A 30 -9.458 3.706 -4.114 1.00 0.00 C ATOM 501 CG2 VAL A 30 -8.822 5.865 -5.210 1.00 0.00 C ATOM 0 H VAL A 30 -7.501 6.027 -1.966 1.00 0.00 H new ATOM 0 HA VAL A 30 -10.023 6.665 -3.211 1.00 0.00 H new ATOM 0 HB VAL A 30 -7.747 4.872 -3.647 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -8.975 3.175 -4.934 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -9.368 3.120 -3.199 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -10.512 3.853 -4.349 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.365 5.286 -6.012 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -9.856 6.091 -5.469 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -8.270 6.795 -5.075 1.00 0.00 H new ATOM 511 N LEU A 31 -9.795 4.415 -0.853 1.00 0.00 N ATOM 512 CA LEU A 31 -10.572 3.558 0.040 1.00 0.00 C ATOM 513 C LEU A 31 -11.855 4.272 0.437 1.00 0.00 C ATOM 514 O LEU A 31 -12.898 3.647 0.625 1.00 0.00 O ATOM 515 CB LEU A 31 -9.747 3.162 1.280 1.00 0.00 C ATOM 516 CG LEU A 31 -10.376 3.468 2.650 1.00 0.00 C ATOM 517 CD1 LEU A 31 -9.847 2.509 3.705 1.00 0.00 C ATOM 518 CD2 LEU A 31 -10.100 4.909 3.058 1.00 0.00 C ATOM 0 H LEU A 31 -8.820 4.539 -0.579 1.00 0.00 H new ATOM 0 HA LEU A 31 -10.830 2.637 -0.484 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -9.546 2.092 1.228 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -8.784 3.670 1.226 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.455 3.334 2.568 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -10.303 2.740 4.668 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -10.094 1.486 3.423 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.765 2.613 3.781 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -10.553 5.105 4.030 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -9.024 5.070 3.121 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -10.525 5.585 2.316 1.00 0.00 H new ATOM 530 N ARG A 32 -11.769 5.593 0.533 1.00 0.00 N ATOM 531 CA ARG A 32 -12.930 6.402 0.872 1.00 0.00 C ATOM 532 C ARG A 32 -13.975 6.234 -0.211 1.00 0.00 C ATOM 533 O ARG A 32 -15.045 5.668 0.014 1.00 0.00 O ATOM 534 CB ARG A 32 -12.547 7.879 1.007 1.00 0.00 C ATOM 535 CG ARG A 32 -13.659 8.745 1.581 1.00 0.00 C ATOM 536 CD ARG A 32 -14.641 9.191 0.505 1.00 0.00 C ATOM 537 NE ARG A 32 -16.028 8.911 0.877 1.00 0.00 N ATOM 538 CZ ARG A 32 -17.084 9.492 0.305 1.00 0.00 C ATOM 539 NH1 ARG A 32 -16.918 10.369 -0.677 1.00 0.00 N ATOM 540 NH2 ARG A 32 -18.309 9.189 0.714 1.00 0.00 N ATOM 0 H ARG A 32 -10.911 6.124 0.381 1.00 0.00 H new ATOM 0 HA ARG A 32 -13.329 6.071 1.831 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -11.667 7.961 1.645 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.267 8.264 0.027 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -14.192 8.188 2.352 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -13.225 9.621 2.063 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -14.522 10.260 0.327 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -14.408 8.684 -0.431 1.00 0.00 H new ATOM 0 HE ARG A 32 -16.198 8.231 1.618 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -15.979 10.603 -0.999 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -17.730 10.810 -1.110 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -18.443 8.512 1.465 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -19.117 9.633 0.277 1.00 0.00 H new ATOM 554 N CYS A 33 -13.618 6.706 -1.397 1.00 0.00 N ATOM 555 CA CYS A 33 -14.467 6.611 -2.580 1.00 0.00 C ATOM 556 C CYS A 33 -15.959 6.722 -2.229 1.00 0.00 C ATOM 557 O CYS A 33 -16.318 7.319 -1.214 1.00 0.00 O ATOM 558 CB CYS A 33 -14.166 5.292 -3.298 1.00 0.00 C ATOM 559 SG CYS A 33 -14.422 3.813 -2.261 1.00 0.00 S ATOM 0 H CYS A 33 -12.725 7.169 -1.568 1.00 0.00 H new ATOM 0 HA CYS A 33 -14.244 7.449 -3.240 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -14.799 5.218 -4.182 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -13.133 5.306 -3.646 1.00 0.00 H new ATOM 564 N SER A 34 -16.822 6.150 -3.069 1.00 0.00 N ATOM 565 CA SER A 34 -18.261 6.193 -2.833 1.00 0.00 C ATOM 566 C SER A 34 -18.753 7.632 -2.701 1.00 0.00 C ATOM 567 O SER A 34 -19.051 8.251 -3.744 1.00 0.00 O ATOM 568 CB SER A 34 -18.614 5.399 -1.573 1.00 0.00 C ATOM 569 OG SER A 34 -19.985 5.547 -1.245 1.00 0.00 O ATOM 570 OXT SER A 34 -18.834 8.126 -1.559 1.00 0.00 O ATOM 0 H SER A 34 -16.548 5.653 -3.917 1.00 0.00 H new ATOM 0 HA SER A 34 -18.758 5.741 -3.691 1.00 0.00 H new ATOM 0 HB2 SER A 34 -18.386 4.345 -1.728 1.00 0.00 H new ATOM 0 HB3 SER A 34 -17.999 5.740 -0.740 1.00 0.00 H new ATOM 0 HG SER A 34 -20.186 5.029 -0.438 1.00 0.00 H new TER 576 SER A 34