USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 244 hydrogens (12 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 NoAdj-H: A 8 DBB HB3 : A 8 DBB CB : A 13 CYS SG :(H bumps) USER MOD NoAdj-H: A 8 DBB H1 : A 8 DBB N : A 7 LYS C :(H bumps) USER MOD NoAdj-H: A 8 DBB H : A 8 DBB N : A 7 LYS C :(H bumps) USER MOD NoAdj-H: A 10 DBB HB3 : A 10 DBB CB : A 32 CYS SG :(H bumps) USER MOD NoAdj-H: A 10 DBB H1 : A 10 DBB N : A 9 LEU C :(H bumps) USER MOD Single : A 1 ALA N :NH3+ -132:sc= 0.107 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.014 X(o=-0.014,f=-0.4) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -1.67! USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -1.33 K(o=-1.3,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.282 0.591 -15.797 1.00 0.00 N ATOM 2 CA ALA A 1 -2.661 0.338 -16.287 1.00 0.00 C ATOM 3 C ALA A 1 -3.690 0.621 -15.198 1.00 0.00 C ATOM 4 O ALA A 1 -3.346 1.085 -14.111 1.00 0.00 O ATOM 5 CB ALA A 1 -2.792 -1.096 -16.776 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.767 1.168 -16.492 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.323 1.097 -14.889 1.00 0.00 H new ATOM 0 H3 ALA A 1 -0.788 -0.315 -15.666 1.00 0.00 H new ATOM 0 HA ALA A 1 -2.854 1.014 -17.120 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.808 -1.268 -17.132 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.088 -1.269 -17.590 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.574 -1.781 -15.957 1.00 0.00 H new ATOM 13 N ASP A 2 -4.954 0.337 -15.496 1.00 0.00 N ATOM 14 CA ASP A 2 -6.035 0.560 -14.542 1.00 0.00 C ATOM 15 C ASP A 2 -6.174 2.044 -14.214 1.00 0.00 C ATOM 16 O ASP A 2 -5.180 2.760 -14.099 1.00 0.00 O ATOM 17 CB ASP A 2 -5.787 -0.241 -13.260 1.00 0.00 C ATOM 18 CG ASP A 2 -6.753 -1.400 -13.107 1.00 0.00 C ATOM 19 OD1 ASP A 2 -6.439 -2.502 -13.603 1.00 0.00 O ATOM 20 OD2 ASP A 2 -7.822 -1.204 -12.492 1.00 0.00 O ATOM 0 H ASP A 2 -5.255 -0.048 -16.391 1.00 0.00 H new ATOM 0 HA ASP A 2 -6.965 0.220 -14.998 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -4.765 -0.621 -13.264 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -5.878 0.420 -12.398 1.00 0.00 H new ATOM 25 N ARG A 3 -7.414 2.497 -14.065 1.00 0.00 N ATOM 26 CA ARG A 3 -7.684 3.895 -13.749 1.00 0.00 C ATOM 27 C ARG A 3 -7.238 4.227 -12.328 1.00 0.00 C ATOM 28 O ARG A 3 -6.989 3.333 -11.520 1.00 0.00 O ATOM 29 CB ARG A 3 -9.175 4.197 -13.911 1.00 0.00 C ATOM 30 CG ARG A 3 -9.568 4.577 -15.331 1.00 0.00 C ATOM 31 CD ARG A 3 -10.052 6.016 -15.412 1.00 0.00 C ATOM 32 NE ARG A 3 -8.975 6.972 -15.166 1.00 0.00 N ATOM 33 CZ ARG A 3 -9.173 8.263 -14.906 1.00 0.00 C ATOM 34 NH1 ARG A 3 -10.405 8.754 -14.856 1.00 0.00 N ATOM 35 NH2 ARG A 3 -8.137 9.063 -14.695 1.00 0.00 N ATOM 0 H ARG A 3 -8.248 1.917 -14.158 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.117 4.515 -14.443 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -9.750 3.323 -13.605 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -9.448 5.009 -13.237 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -8.713 4.442 -15.994 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.353 3.908 -15.683 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -10.481 6.199 -16.397 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.848 6.172 -14.684 1.00 0.00 H new ATOM 0 HE ARG A 3 -8.014 6.630 -15.195 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -11.205 8.142 -15.017 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -10.552 9.743 -14.657 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.189 8.690 -14.732 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -8.288 10.052 -14.496 1.00 0.00 H new ATOM 49 N GLY A 4 -7.140 5.519 -12.032 1.00 0.00 N ATOM 50 CA GLY A 4 -6.724 5.947 -10.709 1.00 0.00 C ATOM 51 C GLY A 4 -7.781 5.681 -9.655 1.00 0.00 C ATOM 52 O GLY A 4 -8.957 5.987 -9.854 1.00 0.00 O ATOM 0 H GLY A 4 -7.341 6.277 -12.684 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.804 5.430 -10.436 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.496 7.013 -10.730 1.00 0.00 H new ATOM 56 N TRP A 5 -7.361 5.111 -8.531 1.00 0.00 N ATOM 57 CA TRP A 5 -8.279 4.804 -7.441 1.00 0.00 C ATOM 58 C TRP A 5 -7.572 4.898 -6.093 1.00 0.00 C ATOM 59 O TRP A 5 -6.352 5.054 -6.030 1.00 0.00 O ATOM 60 CB TRP A 5 -8.872 3.405 -7.622 1.00 0.00 C ATOM 61 CG TRP A 5 -10.309 3.310 -7.209 1.00 0.00 C ATOM 62 CD1 TRP A 5 -10.791 2.861 -6.013 1.00 0.00 C ATOM 63 CD2 TRP A 5 -11.453 3.669 -7.993 1.00 0.00 C ATOM 64 NE1 TRP A 5 -12.164 2.921 -6.005 1.00 0.00 N ATOM 65 CE2 TRP A 5 -12.594 3.413 -7.210 1.00 0.00 C ATOM 66 CE3 TRP A 5 -11.623 4.184 -9.282 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -13.885 3.654 -7.673 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -12.905 4.422 -9.740 1.00 0.00 C ATOM 69 CH2 TRP A 5 -14.022 4.158 -8.937 1.00 0.00 C ATOM 0 H TRP A 5 -6.391 4.852 -8.351 1.00 0.00 H new ATOM 0 HA TRP A 5 -9.085 5.537 -7.461 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -8.782 3.113 -8.668 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -8.287 2.692 -7.041 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -10.182 2.510 -5.193 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -12.765 2.644 -5.229 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -10.768 4.392 -9.908 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -14.748 3.450 -7.056 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -13.048 4.818 -10.734 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -15.011 4.356 -9.324 1.00 0.00 H new ATOM 80 N ILE A 6 -8.345 4.801 -5.017 1.00 0.00 N ATOM 81 CA ILE A 6 -7.791 4.875 -3.670 1.00 0.00 C ATOM 82 C ILE A 6 -6.854 3.704 -3.386 1.00 0.00 C ATOM 83 O ILE A 6 -6.063 3.746 -2.444 1.00 0.00 O ATOM 84 CB ILE A 6 -8.905 4.895 -2.606 1.00 0.00 C ATOM 85 CG1 ILE A 6 -9.905 3.767 -2.862 1.00 0.00 C ATOM 86 CG2 ILE A 6 -9.608 6.245 -2.599 1.00 0.00 C ATOM 87 CD1 ILE A 6 -10.810 3.481 -1.683 1.00 0.00 C ATOM 0 H ILE A 6 -9.356 4.671 -5.051 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.226 5.805 -3.616 1.00 0.00 H new ATOM 0 HB ILE A 6 -8.454 4.739 -1.626 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -10.518 4.025 -3.726 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -9.359 2.859 -3.119 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -10.392 6.243 -1.842 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.886 7.030 -2.372 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -10.049 6.430 -3.578 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -11.493 2.670 -1.937 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -10.206 3.192 -0.823 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -11.384 4.375 -1.439 1.00 0.00 H new ATOM 99 N LYS A 7 -6.946 2.661 -4.204 1.00 0.00 N ATOM 100 CA LYS A 7 -6.105 1.482 -4.037 1.00 0.00 C ATOM 101 C LYS A 7 -4.631 1.838 -4.209 1.00 0.00 C ATOM 102 O LYS A 7 -4.180 2.142 -5.313 1.00 0.00 O ATOM 103 CB LYS A 7 -6.504 0.396 -5.039 1.00 0.00 C ATOM 104 CG LYS A 7 -6.573 -0.996 -4.432 1.00 0.00 C ATOM 105 CD LYS A 7 -5.225 -1.698 -4.494 1.00 0.00 C ATOM 106 CE LYS A 7 -5.383 -3.182 -4.787 1.00 0.00 C ATOM 107 NZ LYS A 7 -5.166 -3.489 -6.228 1.00 0.00 N ATOM 0 H LYS A 7 -7.595 2.608 -4.989 1.00 0.00 H new ATOM 0 HA LYS A 7 -6.252 1.101 -3.026 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.476 0.646 -5.465 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.787 0.390 -5.860 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.901 -0.926 -3.395 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.318 -1.589 -4.962 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.609 -1.237 -5.266 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.701 -1.567 -3.547 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.673 -3.749 -4.184 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.381 -3.506 -4.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.282 -4.510 -6.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.859 -2.968 -6.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.204 -3.203 -6.503 1.00 0.00 H new HETATM 121 N DBB A 8 -3.888 1.799 -3.108 1.00 0.00 N HETATM 122 CA DBB A 8 -2.466 2.119 -3.131 1.00 0.00 C HETATM 123 C DBB A 8 -2.246 3.610 -2.888 1.00 0.00 C HETATM 124 O DBB A 8 -1.443 4.248 -3.568 1.00 0.00 O HETATM 125 CB DBB A 8 -1.727 1.285 -2.085 1.00 0.00 C HETATM 126 CG DBB A 8 -0.251 1.609 -1.974 1.00 0.00 C HETATM 0 HG3 DBB A 8 0.234 1.428 -2.933 1.00 0.00 H new HETATM 0 HG2 DBB A 8 -0.128 2.656 -1.697 1.00 0.00 H new HETATM 0 HG1 DBB A 8 0.204 0.977 -1.212 1.00 0.00 H new HETATM 0 HB2 DBB A 8 -1.840 0.229 -2.330 1.00 0.00 H new HETATM 0 HA DBB A 8 -2.067 1.877 -4.116 1.00 0.00 H new ATOM 133 N LEU A 9 -2.981 4.163 -1.928 1.00 0.00 N ATOM 134 CA LEU A 9 -2.883 5.586 -1.612 1.00 0.00 C ATOM 135 C LEU A 9 -1.623 5.921 -0.810 1.00 0.00 C ATOM 136 O LEU A 9 -1.343 7.092 -0.557 1.00 0.00 O ATOM 137 CB LEU A 9 -4.138 6.054 -0.858 1.00 0.00 C ATOM 138 CG LEU A 9 -4.200 5.712 0.636 1.00 0.00 C ATOM 139 CD1 LEU A 9 -3.786 4.269 0.885 1.00 0.00 C ATOM 140 CD2 LEU A 9 -3.330 6.667 1.443 1.00 0.00 C ATOM 0 H LEU A 9 -3.651 3.649 -1.355 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.811 6.121 -2.559 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.218 7.136 -0.965 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.011 5.620 -1.345 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.233 5.827 0.964 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.839 4.054 1.952 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.457 3.600 0.346 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.765 4.118 0.535 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.388 6.407 2.500 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.296 6.590 1.107 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.682 7.689 1.301 1.00 0.00 H new HETATM 152 N DBB A 10 -0.862 4.904 -0.413 1.00 0.00 N HETATM 153 CA DBB A 10 0.360 5.138 0.353 1.00 0.00 C HETATM 154 C DBB A 10 0.671 3.970 1.284 1.00 0.00 C HETATM 155 O DBB A 10 0.437 2.810 0.949 1.00 0.00 O HETATM 156 CB DBB A 10 1.537 5.407 -0.598 1.00 0.00 C HETATM 157 CG DBB A 10 1.835 6.870 -0.806 1.00 0.00 C HETATM 0 HG3 DBB A 10 0.960 7.363 -1.230 1.00 0.00 H new HETATM 0 HG2 DBB A 10 2.083 7.330 0.150 1.00 0.00 H new HETATM 0 HG1 DBB A 10 2.678 6.976 -1.489 1.00 0.00 H new HETATM 0 HB2 DBB A 10 1.322 4.950 -1.564 1.00 0.00 H new HETATM 0 HA DBB A 10 0.204 6.018 0.977 1.00 0.00 H new HETATM 0 H DBB A 10 -1.387 4.039 -0.284 1.00 0.00 H new ATOM 164 N LYS A 11 1.209 4.297 2.457 1.00 0.00 N ATOM 165 CA LYS A 11 1.569 3.290 3.448 1.00 0.00 C ATOM 166 C LYS A 11 0.331 2.648 4.074 1.00 0.00 C ATOM 167 O LYS A 11 0.441 1.677 4.823 1.00 0.00 O ATOM 168 CB LYS A 11 2.440 3.913 4.542 1.00 0.00 C ATOM 169 CG LYS A 11 3.838 4.279 4.073 1.00 0.00 C ATOM 170 CD LYS A 11 4.486 5.300 4.994 1.00 0.00 C ATOM 171 CE LYS A 11 5.449 4.640 5.969 1.00 0.00 C ATOM 172 NZ LYS A 11 6.664 5.469 6.197 1.00 0.00 N ATOM 0 H LYS A 11 1.405 5.256 2.744 1.00 0.00 H new ATOM 0 HA LYS A 11 2.131 2.509 2.936 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.947 4.808 4.921 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.517 3.214 5.375 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.455 3.382 4.031 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.790 4.680 3.061 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.020 6.041 4.399 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.714 5.833 5.549 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.943 4.469 6.919 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.743 3.664 5.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.294 4.984 6.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.161 5.611 5.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.386 6.392 6.589 1.00 0.00 H new ATOM 186 N ASP A 12 -0.845 3.191 3.767 1.00 0.00 N ATOM 187 CA ASP A 12 -2.096 2.664 4.303 1.00 0.00 C ATOM 188 C ASP A 12 -2.648 1.548 3.418 1.00 0.00 C ATOM 189 O ASP A 12 -3.857 1.324 3.372 1.00 0.00 O ATOM 190 CB ASP A 12 -3.130 3.785 4.433 1.00 0.00 C ATOM 191 CG ASP A 12 -3.134 4.411 5.814 1.00 0.00 C ATOM 192 OD1 ASP A 12 -2.164 5.127 6.144 1.00 0.00 O ATOM 193 OD2 ASP A 12 -4.106 4.186 6.565 1.00 0.00 O ATOM 0 H ASP A 12 -0.957 3.995 3.150 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.890 2.249 5.289 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.923 4.554 3.689 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.121 3.388 4.214 1.00 0.00 H new ATOM 198 N CYS A 13 -1.757 0.855 2.712 1.00 0.00 N ATOM 199 CA CYS A 13 -2.156 -0.232 1.825 1.00 0.00 C ATOM 200 C CYS A 13 -1.636 -1.576 2.334 1.00 0.00 C ATOM 201 O CYS A 13 -0.533 -1.995 1.982 1.00 0.00 O ATOM 202 CB CYS A 13 -1.628 0.024 0.414 1.00 0.00 C ATOM 203 SG CYS A 13 -2.299 1.523 -0.374 1.00 0.00 S ATOM 0 H CYS A 13 -0.752 1.029 2.738 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.245 -0.270 1.805 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.542 0.103 0.454 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.862 -0.838 -0.211 1.00 0.00 H new ATOM 208 N PRO A 14 -2.425 -2.274 3.170 1.00 0.00 N ATOM 209 CA PRO A 14 -2.052 -3.564 3.722 1.00 0.00 C ATOM 210 C PRO A 14 -2.532 -4.733 2.865 1.00 0.00 C ATOM 211 O PRO A 14 -2.227 -5.891 3.153 1.00 0.00 O ATOM 212 CB PRO A 14 -2.760 -3.569 5.078 1.00 0.00 C ATOM 213 CG PRO A 14 -3.897 -2.595 4.960 1.00 0.00 C ATOM 214 CD PRO A 14 -3.749 -1.864 3.645 1.00 0.00 C ATOM 0 HA PRO A 14 -0.971 -3.689 3.780 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.125 -4.566 5.323 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.077 -3.275 5.875 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.853 -3.118 5.000 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.884 -1.891 5.792 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.532 -2.144 2.940 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.811 -0.784 3.778 1.00 0.00 H new ATOM 222 N ASN A 15 -3.285 -4.427 1.811 1.00 0.00 N ATOM 223 CA ASN A 15 -3.805 -5.457 0.919 1.00 0.00 C ATOM 224 C ASN A 15 -2.836 -5.725 -0.228 1.00 0.00 C ATOM 225 O ASN A 15 -3.223 -5.714 -1.398 1.00 0.00 O ATOM 226 CB ASN A 15 -5.170 -5.040 0.367 1.00 0.00 C ATOM 227 CG ASN A 15 -6.040 -6.231 0.017 1.00 0.00 C ATOM 228 OD1 ASN A 15 -6.189 -7.161 0.810 1.00 0.00 O ATOM 229 ND2 ASN A 15 -6.621 -6.209 -1.177 1.00 0.00 N ATOM 0 H ASN A 15 -3.548 -3.475 1.555 1.00 0.00 H new ATOM 0 HA ASN A 15 -3.919 -6.377 1.493 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -5.684 -4.422 1.104 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -5.027 -4.424 -0.521 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -7.218 -6.983 -1.468 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -6.470 -5.418 -1.803 1.00 0.00 H new ATOM 236 N VAL A 16 -1.576 -5.970 0.114 1.00 0.00 N ATOM 237 CA VAL A 16 -0.551 -6.242 -0.887 1.00 0.00 C ATOM 238 C VAL A 16 0.629 -6.991 -0.272 1.00 0.00 C ATOM 239 O VAL A 16 1.678 -6.406 -0.002 1.00 0.00 O ATOM 240 CB VAL A 16 -0.048 -4.940 -1.543 1.00 0.00 C ATOM 241 CG1 VAL A 16 0.536 -4.002 -0.498 1.00 0.00 C ATOM 242 CG2 VAL A 16 0.976 -5.246 -2.628 1.00 0.00 C ATOM 0 H VAL A 16 -1.240 -5.986 1.077 1.00 0.00 H new ATOM 0 HA VAL A 16 -1.009 -6.866 -1.654 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.898 -4.441 -2.009 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.885 -3.090 -0.982 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.230 -3.753 0.236 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.373 -4.490 0.002 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.318 -4.314 -3.078 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.825 -5.771 -2.190 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.519 -5.873 -3.394 1.00 0.00 H new ATOM 252 N ILE A 17 0.449 -8.289 -0.052 1.00 0.00 N ATOM 253 CA ILE A 17 1.493 -9.117 0.528 1.00 0.00 C ATOM 254 C ILE A 17 1.432 -10.536 -0.026 1.00 0.00 C ATOM 255 O ILE A 17 0.353 -11.084 -0.252 1.00 0.00 O ATOM 256 CB ILE A 17 1.383 -9.162 2.065 1.00 0.00 C ATOM 257 CG1 ILE A 17 2.373 -10.173 2.648 1.00 0.00 C ATOM 258 CG2 ILE A 17 -0.038 -9.501 2.490 1.00 0.00 C ATOM 259 CD1 ILE A 17 2.364 -10.226 4.161 1.00 0.00 C ATOM 0 H ILE A 17 -0.413 -8.789 -0.268 1.00 0.00 H new ATOM 0 HA ILE A 17 2.449 -8.668 0.258 1.00 0.00 H new ATOM 0 HB ILE A 17 1.632 -8.175 2.454 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.141 -11.163 2.257 1.00 0.00 H new ATOM 0 HG13 ILE A 17 3.378 -9.923 2.307 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.096 -9.528 3.578 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.722 -8.743 2.109 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.315 -10.475 2.088 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.090 -10.964 4.504 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.626 -9.246 4.561 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.370 -10.506 4.509 1.00 0.00 H new ATOM 271 N SER A 18 2.603 -11.119 -0.237 1.00 0.00 N ATOM 272 CA SER A 18 2.710 -12.478 -0.764 1.00 0.00 C ATOM 273 C SER A 18 4.159 -12.808 -1.109 1.00 0.00 C ATOM 274 O SER A 18 4.847 -13.496 -0.354 1.00 0.00 O ATOM 275 CB SER A 18 1.827 -12.648 -2.004 1.00 0.00 C ATOM 276 OG SER A 18 2.185 -13.811 -2.730 1.00 0.00 O ATOM 0 H SER A 18 3.500 -10.671 -0.051 1.00 0.00 H new ATOM 0 HA SER A 18 2.367 -13.167 0.008 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.781 -12.711 -1.704 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.922 -11.772 -2.645 1.00 0.00 H new ATOM 0 HG SER A 18 1.606 -13.898 -3.516 1.00 0.00 H new ATOM 282 N SER A 19 4.617 -12.311 -2.253 1.00 0.00 N ATOM 283 CA SER A 19 5.984 -12.547 -2.701 1.00 0.00 C ATOM 284 C SER A 19 6.672 -11.232 -3.038 1.00 0.00 C ATOM 285 O SER A 19 7.613 -10.815 -2.361 1.00 0.00 O ATOM 286 CB SER A 19 5.988 -13.465 -3.922 1.00 0.00 C ATOM 287 OG SER A 19 5.942 -14.829 -3.538 1.00 0.00 O ATOM 0 H SER A 19 4.059 -11.740 -2.888 1.00 0.00 H new ATOM 0 HA SER A 19 6.532 -13.029 -1.892 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.132 -13.234 -4.557 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.884 -13.281 -4.515 1.00 0.00 H new ATOM 0 HG SER A 19 5.944 -15.394 -4.338 1.00 0.00 H new ATOM 293 N ILE A 20 6.192 -10.587 -4.090 1.00 0.00 N ATOM 294 CA ILE A 20 6.746 -9.317 -4.533 1.00 0.00 C ATOM 295 C ILE A 20 5.680 -8.480 -5.232 1.00 0.00 C ATOM 296 O ILE A 20 4.726 -9.013 -5.800 1.00 0.00 O ATOM 297 CB ILE A 20 7.944 -9.522 -5.487 1.00 0.00 C ATOM 298 CG1 ILE A 20 9.101 -10.192 -4.747 1.00 0.00 C ATOM 299 CG2 ILE A 20 8.396 -8.194 -6.083 1.00 0.00 C ATOM 300 CD1 ILE A 20 10.296 -10.481 -5.630 1.00 0.00 C ATOM 0 H ILE A 20 5.414 -10.925 -4.657 1.00 0.00 H new ATOM 0 HA ILE A 20 7.097 -8.791 -3.645 1.00 0.00 H new ATOM 0 HB ILE A 20 7.625 -10.171 -6.302 1.00 0.00 H new ATOM 0 HG12 ILE A 20 9.415 -9.551 -3.923 1.00 0.00 H new ATOM 0 HG13 ILE A 20 8.749 -11.126 -4.308 1.00 0.00 H new ATOM 0 HG21 ILE A 20 9.240 -8.364 -6.751 1.00 0.00 H new ATOM 0 HG22 ILE A 20 7.574 -7.748 -6.643 1.00 0.00 H new ATOM 0 HG23 ILE A 20 8.697 -7.519 -5.282 1.00 0.00 H new ATOM 0 HD11 ILE A 20 11.079 -10.956 -5.039 1.00 0.00 H new ATOM 0 HD12 ILE A 20 9.998 -11.147 -6.440 1.00 0.00 H new ATOM 0 HD13 ILE A 20 10.673 -9.548 -6.048 1.00 0.00 H new ATOM 312 N CYS A 21 5.852 -7.169 -5.182 1.00 0.00 N ATOM 313 CA CYS A 21 4.911 -6.245 -5.807 1.00 0.00 C ATOM 314 C CYS A 21 5.484 -5.685 -7.106 1.00 0.00 C ATOM 315 O CYS A 21 5.868 -4.518 -7.180 1.00 0.00 O ATOM 316 CB CYS A 21 4.547 -5.098 -4.851 1.00 0.00 C ATOM 317 SG CYS A 21 5.050 -5.358 -3.115 1.00 0.00 S ATOM 0 H CYS A 21 6.637 -6.716 -4.714 1.00 0.00 H new ATOM 0 HA CYS A 21 4.003 -6.802 -6.038 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.009 -4.180 -5.215 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.468 -4.946 -4.883 1.00 0.00 H new ATOM 322 N ALA A 22 5.540 -6.536 -8.126 1.00 0.00 N ATOM 323 CA ALA A 22 6.066 -6.156 -9.436 1.00 0.00 C ATOM 324 C ALA A 22 5.621 -4.755 -9.846 1.00 0.00 C ATOM 325 O ALA A 22 4.430 -4.495 -10.021 1.00 0.00 O ATOM 326 CB ALA A 22 5.633 -7.173 -10.480 1.00 0.00 C ATOM 0 H ALA A 22 5.224 -7.504 -8.070 1.00 0.00 H new ATOM 0 HA ALA A 22 7.154 -6.143 -9.367 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.028 -6.885 -11.454 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.016 -8.157 -10.210 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.544 -7.207 -10.525 1.00 0.00 H new ATOM 332 N GLY A 23 6.589 -3.859 -9.998 1.00 0.00 N ATOM 333 CA GLY A 23 6.289 -2.493 -10.389 1.00 0.00 C ATOM 334 C GLY A 23 7.372 -1.519 -9.970 1.00 0.00 C ATOM 335 O GLY A 23 7.266 -0.872 -8.927 1.00 0.00 O ATOM 0 H GLY A 23 7.580 -4.054 -9.857 1.00 0.00 H new ATOM 0 HA2 GLY A 23 6.162 -2.447 -11.471 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.341 -2.191 -9.944 1.00 0.00 H new ATOM 339 N THR A 24 8.420 -1.414 -10.782 1.00 0.00 N ATOM 340 CA THR A 24 9.527 -0.513 -10.485 1.00 0.00 C ATOM 341 C THR A 24 10.163 -0.861 -9.143 1.00 0.00 C ATOM 342 O THR A 24 9.911 -0.202 -8.135 1.00 0.00 O ATOM 343 CB THR A 24 9.043 0.939 -10.472 1.00 0.00 C ATOM 344 OG1 THR A 24 8.321 1.236 -11.655 1.00 0.00 O ATOM 345 CG2 THR A 24 10.169 1.944 -10.356 1.00 0.00 C ATOM 0 H THR A 24 8.525 -1.941 -11.649 1.00 0.00 H new ATOM 0 HA THR A 24 10.278 -0.630 -11.266 1.00 0.00 H new ATOM 0 HB THR A 24 8.409 1.026 -9.590 1.00 0.00 H new ATOM 0 HG1 THR A 24 8.018 2.168 -11.628 1.00 0.00 H new ATOM 0 HG21 THR A 24 9.757 2.953 -10.353 1.00 0.00 H new ATOM 0 HG22 THR A 24 10.716 1.772 -9.429 1.00 0.00 H new ATOM 0 HG23 THR A 24 10.846 1.831 -11.203 1.00 0.00 H new ATOM 353 N ILE A 25 10.985 -1.906 -9.138 1.00 0.00 N ATOM 354 CA ILE A 25 11.653 -2.347 -7.920 1.00 0.00 C ATOM 355 C ILE A 25 12.787 -1.404 -7.534 1.00 0.00 C ATOM 356 O ILE A 25 13.946 -1.638 -7.874 1.00 0.00 O ATOM 357 CB ILE A 25 12.220 -3.773 -8.076 1.00 0.00 C ATOM 358 CG1 ILE A 25 11.159 -4.709 -8.661 1.00 0.00 C ATOM 359 CG2 ILE A 25 12.715 -4.293 -6.734 1.00 0.00 C ATOM 360 CD1 ILE A 25 11.419 -5.091 -10.102 1.00 0.00 C ATOM 0 H ILE A 25 11.204 -2.463 -9.964 1.00 0.00 H new ATOM 0 HA ILE A 25 10.900 -2.343 -7.132 1.00 0.00 H new ATOM 0 HB ILE A 25 13.064 -3.740 -8.765 1.00 0.00 H new ATOM 0 HG12 ILE A 25 11.112 -5.615 -8.056 1.00 0.00 H new ATOM 0 HG13 ILE A 25 10.183 -4.228 -8.591 1.00 0.00 H new ATOM 0 HG21 ILE A 25 13.113 -5.300 -6.858 1.00 0.00 H new ATOM 0 HG22 ILE A 25 13.500 -3.637 -6.357 1.00 0.00 H new ATOM 0 HG23 ILE A 25 11.888 -4.314 -6.025 1.00 0.00 H new ATOM 0 HD11 ILE A 25 10.628 -5.755 -10.451 1.00 0.00 H new ATOM 0 HD12 ILE A 25 11.437 -4.193 -10.719 1.00 0.00 H new ATOM 0 HD13 ILE A 25 12.380 -5.601 -10.176 1.00 0.00 H new ATOM 372 N ILE A 26 12.445 -0.337 -6.816 1.00 0.00 N ATOM 373 CA ILE A 26 13.437 0.638 -6.379 1.00 0.00 C ATOM 374 C ILE A 26 14.161 0.149 -5.129 1.00 0.00 C ATOM 375 O ILE A 26 15.369 0.337 -4.982 1.00 0.00 O ATOM 376 CB ILE A 26 12.792 2.009 -6.092 1.00 0.00 C ATOM 377 CG1 ILE A 26 13.869 3.048 -5.768 1.00 0.00 C ATOM 378 CG2 ILE A 26 11.791 1.903 -4.950 1.00 0.00 C ATOM 379 CD1 ILE A 26 13.628 4.392 -6.420 1.00 0.00 C ATOM 0 H ILE A 26 11.490 -0.127 -6.526 1.00 0.00 H new ATOM 0 HA ILE A 26 14.155 0.753 -7.191 1.00 0.00 H new ATOM 0 HB ILE A 26 12.257 2.332 -6.985 1.00 0.00 H new ATOM 0 HG12 ILE A 26 13.920 3.181 -4.687 1.00 0.00 H new ATOM 0 HG13 ILE A 26 14.838 2.666 -6.088 1.00 0.00 H new ATOM 0 HG21 ILE A 26 11.347 2.881 -4.763 1.00 0.00 H new ATOM 0 HG22 ILE A 26 11.008 1.194 -5.218 1.00 0.00 H new ATOM 0 HG23 ILE A 26 12.301 1.558 -4.050 1.00 0.00 H new ATOM 0 HD11 ILE A 26 14.430 5.078 -6.147 1.00 0.00 H new ATOM 0 HD12 ILE A 26 13.606 4.272 -7.503 1.00 0.00 H new ATOM 0 HD13 ILE A 26 12.674 4.795 -6.080 1.00 0.00 H new ATOM 391 N THR A 27 13.412 -0.485 -4.235 1.00 0.00 N ATOM 392 CA THR A 27 13.971 -1.013 -2.996 1.00 0.00 C ATOM 393 C THR A 27 13.478 -2.437 -2.756 1.00 0.00 C ATOM 394 O THR A 27 14.270 -3.374 -2.663 1.00 0.00 O ATOM 395 CB THR A 27 13.588 -0.118 -1.816 1.00 0.00 C ATOM 396 OG1 THR A 27 12.449 0.664 -2.127 1.00 0.00 O ATOM 397 CG2 THR A 27 14.694 0.827 -1.400 1.00 0.00 C ATOM 0 H THR A 27 12.411 -0.647 -4.346 1.00 0.00 H new ATOM 0 HA THR A 27 15.057 -1.029 -3.086 1.00 0.00 H new ATOM 0 HB THR A 27 13.384 -0.800 -0.991 1.00 0.00 H new ATOM 0 HG1 THR A 27 12.220 1.228 -1.359 1.00 0.00 H new ATOM 0 HG21 THR A 27 14.358 1.433 -0.559 1.00 0.00 H new ATOM 0 HG22 THR A 27 15.572 0.252 -1.105 1.00 0.00 H new ATOM 0 HG23 THR A 27 14.950 1.478 -2.236 1.00 0.00 H new ATOM 405 N ALA A 28 12.161 -2.587 -2.664 1.00 0.00 N ATOM 406 CA ALA A 28 11.551 -3.891 -2.445 1.00 0.00 C ATOM 407 C ALA A 28 10.600 -4.235 -3.583 1.00 0.00 C ATOM 408 O ALA A 28 10.734 -5.274 -4.230 1.00 0.00 O ATOM 409 CB ALA A 28 10.815 -3.914 -1.112 1.00 0.00 C ATOM 0 H ALA A 28 11.495 -1.818 -2.738 1.00 0.00 H new ATOM 0 HA ALA A 28 12.341 -4.641 -2.419 1.00 0.00 H new ATOM 0 HB1 ALA A 28 10.364 -4.895 -0.962 1.00 0.00 H new ATOM 0 HB2 ALA A 28 11.518 -3.711 -0.304 1.00 0.00 H new ATOM 0 HB3 ALA A 28 10.035 -3.153 -1.114 1.00 0.00 H new ATOM 415 N CYS A 29 9.644 -3.347 -3.823 1.00 0.00 N ATOM 416 CA CYS A 29 8.668 -3.533 -4.880 1.00 0.00 C ATOM 417 C CYS A 29 7.954 -2.212 -5.170 1.00 0.00 C ATOM 418 O CYS A 29 8.473 -1.138 -4.862 1.00 0.00 O ATOM 419 CB CYS A 29 7.666 -4.621 -4.483 1.00 0.00 C ATOM 420 SG CYS A 29 6.766 -4.285 -2.934 1.00 0.00 S ATOM 0 H CYS A 29 9.526 -2.484 -3.292 1.00 0.00 H new ATOM 0 HA CYS A 29 9.178 -3.853 -5.788 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.943 -4.744 -5.290 1.00 0.00 H new ATOM 0 HB3 CYS A 29 8.197 -5.568 -4.383 1.00 0.00 H new ATOM 425 N LYS A 30 6.771 -2.290 -5.765 1.00 0.00 N ATOM 426 CA LYS A 30 5.996 -1.098 -6.098 1.00 0.00 C ATOM 427 C LYS A 30 5.125 -0.641 -4.925 1.00 0.00 C ATOM 428 O LYS A 30 4.247 0.203 -5.093 1.00 0.00 O ATOM 429 CB LYS A 30 5.114 -1.367 -7.319 1.00 0.00 C ATOM 430 CG LYS A 30 4.758 -0.111 -8.099 1.00 0.00 C ATOM 431 CD LYS A 30 3.253 0.107 -8.152 1.00 0.00 C ATOM 432 CE LYS A 30 2.588 -0.846 -9.132 1.00 0.00 C ATOM 433 NZ LYS A 30 1.229 -1.252 -8.676 1.00 0.00 N ATOM 0 H LYS A 30 6.324 -3.168 -6.028 1.00 0.00 H new ATOM 0 HA LYS A 30 6.703 -0.300 -6.324 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.628 -2.063 -7.982 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.196 -1.855 -6.993 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.235 0.753 -7.636 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.151 -0.188 -9.113 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.828 -0.036 -7.158 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.043 1.136 -8.444 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.516 -0.369 -10.110 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.210 -1.733 -9.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.809 -1.902 -9.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.300 -1.730 -7.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.628 -0.409 -8.583 1.00 0.00 H new ATOM 447 N ASN A 31 5.371 -1.198 -3.742 1.00 0.00 N ATOM 448 CA ASN A 31 4.603 -0.837 -2.557 1.00 0.00 C ATOM 449 C ASN A 31 5.000 0.546 -2.053 1.00 0.00 C ATOM 450 O ASN A 31 6.063 1.061 -2.397 1.00 0.00 O ATOM 451 CB ASN A 31 4.812 -1.875 -1.452 1.00 0.00 C ATOM 452 CG ASN A 31 3.988 -1.577 -0.214 1.00 0.00 C ATOM 453 OD1 ASN A 31 2.768 -1.744 -0.211 1.00 0.00 O ATOM 454 ND2 ASN A 31 4.653 -1.131 0.846 1.00 0.00 N ATOM 0 H ASN A 31 6.094 -1.899 -3.580 1.00 0.00 H new ATOM 0 HA ASN A 31 3.548 -0.816 -2.831 1.00 0.00 H new ATOM 0 HB2 ASN A 31 4.549 -2.863 -1.831 1.00 0.00 H new ATOM 0 HB3 ASN A 31 5.868 -1.908 -1.183 1.00 0.00 H new ATOM 0 HD21 ASN A 31 4.152 -0.912 1.707 1.00 0.00 H new ATOM 0 HD22 ASN A 31 5.664 -1.008 0.799 1.00 0.00 H new ATOM 461 N CYS A 32 4.138 1.142 -1.236 1.00 0.00 N ATOM 462 CA CYS A 32 4.400 2.465 -0.684 1.00 0.00 C ATOM 463 C CYS A 32 5.398 2.387 0.467 1.00 0.00 C ATOM 464 O CYS A 32 6.460 3.006 0.424 1.00 0.00 O ATOM 465 CB CYS A 32 3.099 3.109 -0.202 1.00 0.00 C ATOM 466 SG CYS A 32 3.193 4.912 -0.007 1.00 0.00 S ATOM 0 H CYS A 32 3.253 0.730 -0.942 1.00 0.00 H new ATOM 0 HA CYS A 32 4.830 3.080 -1.474 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.305 2.872 -0.910 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.818 2.665 0.753 1.00 0.00 H new ATOM 471 N ALA A 33 5.047 1.622 1.495 1.00 0.00 N ATOM 472 CA ALA A 33 5.910 1.462 2.658 1.00 0.00 C ATOM 473 C ALA A 33 7.149 0.642 2.312 1.00 0.00 C ATOM 474 O ALA A 33 7.237 0.161 1.163 1.00 0.00 O ATOM 475 CB ALA A 33 5.144 0.809 3.798 1.00 0.00 C ATOM 476 OXT ALA A 33 8.020 0.488 3.194 1.00 0.00 O ATOM 0 H ALA A 33 4.170 1.103 1.546 1.00 0.00 H new ATOM 0 HA ALA A 33 6.238 2.452 2.976 1.00 0.00 H new ATOM 0 HB1 ALA A 33 5.801 0.696 4.660 1.00 0.00 H new ATOM 0 HB2 ALA A 33 4.293 1.434 4.070 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.788 -0.171 3.482 1.00 0.00 H new TER 482 ALA A 33