USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 258 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 MET CE :methyl 169:sc= 0 (180deg=-0.143) USER MOD Single : A 1 MET N :NH3+ 143:sc= 0.00895 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 CYS SG : rot 77:sc= 0.4 USER MOD Single : A 19 SER OG : rot 105:sc= 1.24 USER MOD Single : A 20 GLN : amide:sc= -0.0178 X(o=-0.018,f=-0.18) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 51:sc= 1.25 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0469) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 17.982 11.312 -0.853 1.00 0.00 N1+ ATOM 2 CA MET A 1 17.306 10.301 -0.017 1.00 0.00 C ATOM 3 C MET A 1 15.832 10.198 -0.409 1.00 0.00 C ATOM 4 O MET A 1 15.172 11.217 -0.597 1.00 0.00 O ATOM 5 CB MET A 1 17.479 10.651 1.469 1.00 0.00 C ATOM 6 CG MET A 1 16.844 9.640 2.426 1.00 0.00 C ATOM 7 SD MET A 1 17.034 10.073 4.174 1.00 0.00 S ATOM 8 CE MET A 1 15.889 11.478 4.283 1.00 0.00 C ATOM 0 H1 MET A 1 18.680 11.827 -0.279 1.00 0.00 H new ATOM 0 H2 MET A 1 18.465 10.841 -1.645 1.00 0.00 H new ATOM 0 H3 MET A 1 17.278 11.981 -1.226 1.00 0.00 H new ATOM 0 HA MET A 1 17.761 9.324 -0.184 1.00 0.00 H new ATOM 0 HB2 MET A 1 18.543 10.727 1.692 1.00 0.00 H new ATOM 0 HB3 MET A 1 17.043 11.633 1.653 1.00 0.00 H new ATOM 0 HG2 MET A 1 15.782 9.553 2.196 1.00 0.00 H new ATOM 0 HG3 MET A 1 17.289 8.660 2.253 1.00 0.00 H new ATOM 0 HE1 MET A 1 15.735 11.742 5.329 1.00 0.00 H new ATOM 0 HE2 MET A 1 16.309 12.332 3.751 1.00 0.00 H new ATOM 0 HE3 MET A 1 14.934 11.205 3.834 1.00 0.00 H new ATOM 20 N ARG A 2 15.302 8.975 -0.523 1.00 0.00 N ATOM 21 CA ARG A 2 13.879 8.660 -0.744 1.00 0.00 C ATOM 22 C ARG A 2 13.065 8.705 0.558 1.00 0.00 C ATOM 23 O ARG A 2 13.563 8.335 1.622 1.00 0.00 O ATOM 24 CB ARG A 2 13.762 7.267 -1.401 1.00 0.00 C ATOM 25 CG ARG A 2 14.296 7.227 -2.847 1.00 0.00 C ATOM 26 CD ARG A 2 14.646 5.804 -3.315 1.00 0.00 C ATOM 27 NE ARG A 2 13.482 4.901 -3.357 1.00 0.00 N ATOM 28 CZ ARG A 2 13.451 3.610 -3.077 1.00 0.00 C ATOM 29 NH1 ARG A 2 14.507 2.928 -2.730 1.00 0.00 N ATOM 30 NH2 ARG A 2 12.327 2.970 -3.184 1.00 0.00 N ATOM 0 H ARG A 2 15.878 8.135 -0.461 1.00 0.00 H new ATOM 0 HA ARG A 2 13.464 9.421 -1.405 1.00 0.00 H new ATOM 0 HB2 ARG A 2 14.310 6.542 -0.799 1.00 0.00 H new ATOM 0 HB3 ARG A 2 12.717 6.959 -1.399 1.00 0.00 H new ATOM 0 HG2 ARG A 2 13.548 7.651 -3.517 1.00 0.00 H new ATOM 0 HG3 ARG A 2 15.183 7.857 -2.919 1.00 0.00 H new ATOM 0 HD2 ARG A 2 15.093 5.855 -4.308 1.00 0.00 H new ATOM 0 HD3 ARG A 2 15.399 5.384 -2.648 1.00 0.00 H new ATOM 0 HE ARG A 2 12.596 5.322 -3.635 1.00 0.00 H new ATOM 0 HH11 ARG A 2 15.414 3.390 -2.664 1.00 0.00 H new ATOM 0 HH12 ARG A 2 14.426 1.932 -2.525 1.00 0.00 H new ATOM 0 HH21 ARG A 2 11.485 3.464 -3.480 1.00 0.00 H new ATOM 0 HH22 ARG A 2 12.285 1.973 -2.972 1.00 0.00 H new ATOM 44 N LYS A 3 11.786 9.086 0.459 1.00 0.00 N ATOM 45 CA LYS A 3 10.758 8.932 1.511 1.00 0.00 C ATOM 46 C LYS A 3 10.206 7.500 1.592 1.00 0.00 C ATOM 47 O LYS A 3 9.641 7.096 2.607 1.00 0.00 O ATOM 48 CB LYS A 3 9.668 9.997 1.250 1.00 0.00 C ATOM 49 CG LYS A 3 8.490 10.029 2.237 1.00 0.00 C ATOM 50 CD LYS A 3 7.387 11.014 1.803 1.00 0.00 C ATOM 51 CE LYS A 3 7.776 12.502 1.766 1.00 0.00 C ATOM 52 NZ LYS A 3 8.075 13.037 3.112 1.00 0.00 N1+ ATOM 0 H LYS A 3 11.419 9.527 -0.384 1.00 0.00 H new ATOM 0 HA LYS A 3 11.197 9.097 2.495 1.00 0.00 H new ATOM 0 HB2 LYS A 3 10.142 10.978 1.253 1.00 0.00 H new ATOM 0 HB3 LYS A 3 9.269 9.839 0.248 1.00 0.00 H new ATOM 0 HG2 LYS A 3 8.066 9.029 2.325 1.00 0.00 H new ATOM 0 HG3 LYS A 3 8.855 10.309 3.225 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.043 10.726 0.810 1.00 0.00 H new ATOM 0 HD3 LYS A 3 6.540 10.899 2.480 1.00 0.00 H new ATOM 0 HE2 LYS A 3 8.647 12.632 1.124 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.964 13.077 1.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 8.332 14.042 3.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.236 12.938 3.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 8.867 12.507 3.528 1.00 0.00 H new ATOM 66 N HIS A 4 10.399 6.733 0.523 1.00 0.00 N ATOM 67 CA HIS A 4 9.944 5.347 0.351 1.00 0.00 C ATOM 68 C HIS A 4 11.079 4.310 0.398 1.00 0.00 C ATOM 69 O HIS A 4 12.239 4.607 0.107 1.00 0.00 O ATOM 70 CB HIS A 4 9.135 5.228 -0.947 1.00 0.00 C ATOM 71 CG HIS A 4 7.949 6.156 -1.010 1.00 0.00 C ATOM 72 ND1 HIS A 4 7.772 7.163 -1.965 1.00 0.00 N ATOM 73 CD2 HIS A 4 6.911 6.191 -0.122 1.00 0.00 C ATOM 74 CE1 HIS A 4 6.605 7.753 -1.655 1.00 0.00 C ATOM 75 NE2 HIS A 4 6.065 7.187 -0.561 1.00 0.00 N ATOM 0 H HIS A 4 10.904 7.076 -0.294 1.00 0.00 H new ATOM 0 HA HIS A 4 9.308 5.113 1.205 1.00 0.00 H new ATOM 0 HB2 HIS A 4 9.791 5.433 -1.793 1.00 0.00 H new ATOM 0 HB3 HIS A 4 8.787 4.201 -1.055 1.00 0.00 H new ATOM 0 HD2 HIS A 4 6.780 5.565 0.748 1.00 0.00 H new ATOM 0 HE1 HIS A 4 6.162 8.568 -2.208 1.00 0.00 H new ATOM 0 HE2 HIS A 4 5.179 7.450 -0.129 1.00 0.00 H new ATOM 83 N LEU A 5 10.714 3.083 0.783 1.00 0.00 N ATOM 84 CA LEU A 5 11.601 1.937 1.013 1.00 0.00 C ATOM 85 C LEU A 5 10.766 0.633 1.036 1.00 0.00 C ATOM 86 O LEU A 5 9.859 0.492 0.211 1.00 0.00 O ATOM 87 CB LEU A 5 12.473 2.196 2.270 1.00 0.00 C ATOM 88 CG LEU A 5 11.781 2.408 3.635 1.00 0.00 C ATOM 89 CD1 LEU A 5 12.844 2.253 4.717 1.00 0.00 C ATOM 90 CD2 LEU A 5 11.153 3.793 3.820 1.00 0.00 C ATOM 0 H LEU A 5 9.736 2.849 0.952 1.00 0.00 H new ATOM 0 HA LEU A 5 12.312 1.808 0.197 1.00 0.00 H new ATOM 0 HB2 LEU A 5 13.156 1.353 2.375 1.00 0.00 H new ATOM 0 HB3 LEU A 5 13.083 3.077 2.071 1.00 0.00 H new ATOM 0 HG LEU A 5 10.974 1.678 3.693 1.00 0.00 H new ATOM 0 HD11 LEU A 5 12.389 2.397 5.697 1.00 0.00 H new ATOM 0 HD12 LEU A 5 13.277 1.254 4.661 1.00 0.00 H new ATOM 0 HD13 LEU A 5 13.627 2.997 4.567 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.690 3.854 4.805 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.926 4.557 3.734 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.396 3.955 3.053 1.00 0.00 H new ATOM 102 N GLY A 6 11.023 -0.315 1.947 1.00 0.00 N ATOM 103 CA GLY A 6 10.344 -1.620 1.965 1.00 0.00 C ATOM 104 C GLY A 6 10.054 -2.225 3.345 1.00 0.00 C ATOM 105 O GLY A 6 9.426 -3.281 3.405 1.00 0.00 O ATOM 0 H GLY A 6 11.708 -0.200 2.694 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.399 -1.519 1.432 1.00 0.00 H new ATOM 0 HA3 GLY A 6 10.953 -2.329 1.404 1.00 0.00 H new ATOM 109 N GLY A 7 10.489 -1.582 4.434 1.00 0.00 N ATOM 110 CA GLY A 7 10.329 -2.075 5.807 1.00 0.00 C ATOM 111 C GLY A 7 9.019 -1.633 6.470 1.00 0.00 C ATOM 112 O GLY A 7 7.928 -1.923 5.979 1.00 0.00 O ATOM 0 H GLY A 7 10.972 -0.685 4.385 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.374 -3.164 5.800 1.00 0.00 H new ATOM 0 HA3 GLY A 7 11.167 -1.725 6.410 1.00 0.00 H new ATOM 116 N CYS A 8 9.116 -0.894 7.573 1.00 0.00 N ATOM 117 CA CYS A 8 7.980 -0.256 8.249 1.00 0.00 C ATOM 118 C CYS A 8 7.096 0.640 7.363 1.00 0.00 C ATOM 119 O CYS A 8 5.899 0.748 7.631 1.00 0.00 O ATOM 120 CB CYS A 8 8.498 0.537 9.451 1.00 0.00 C ATOM 121 SG CYS A 8 8.649 -0.560 10.883 1.00 0.00 S ATOM 0 H CYS A 8 10.007 -0.716 8.036 1.00 0.00 H new ATOM 0 HA CYS A 8 7.322 -1.069 8.555 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.465 0.981 9.217 1.00 0.00 H new ATOM 0 HB3 CYS A 8 7.817 1.357 9.679 1.00 0.00 H new ATOM 0 HG CYS A 8 9.091 0.115 11.902 1.00 0.00 H new ATOM 127 N TRP A 9 7.637 1.223 6.287 1.00 0.00 N ATOM 128 CA TRP A 9 6.863 1.897 5.242 1.00 0.00 C ATOM 129 C TRP A 9 5.752 1.017 4.644 1.00 0.00 C ATOM 130 O TRP A 9 4.622 1.453 4.428 1.00 0.00 O ATOM 131 CB TRP A 9 7.822 2.444 4.178 1.00 0.00 C ATOM 132 CG TRP A 9 7.267 2.501 2.791 1.00 0.00 C ATOM 133 CD1 TRP A 9 7.434 1.523 1.876 1.00 0.00 C ATOM 134 CD2 TRP A 9 6.174 3.327 2.278 1.00 0.00 C ATOM 135 NE1 TRP A 9 6.685 1.806 0.750 1.00 0.00 N ATOM 136 CE2 TRP A 9 5.820 2.851 0.981 1.00 0.00 C ATOM 137 CE3 TRP A 9 5.396 4.380 2.809 1.00 0.00 C ATOM 138 CZ2 TRP A 9 4.768 3.403 0.236 1.00 0.00 C ATOM 139 CZ3 TRP A 9 4.318 4.924 2.079 1.00 0.00 C ATOM 140 CH2 TRP A 9 4.005 4.439 0.798 1.00 0.00 C ATOM 0 H TRP A 9 8.643 1.239 6.117 1.00 0.00 H new ATOM 0 HA TRP A 9 6.330 2.731 5.698 1.00 0.00 H new ATOM 0 HB2 TRP A 9 8.130 3.448 4.471 1.00 0.00 H new ATOM 0 HB3 TRP A 9 8.719 1.826 4.168 1.00 0.00 H new ATOM 0 HD1 TRP A 9 8.058 0.651 2.005 1.00 0.00 H new ATOM 0 HE1 TRP A 9 6.763 1.306 -0.136 1.00 0.00 H new ATOM 0 HE3 TRP A 9 5.630 4.774 3.787 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 4.548 3.037 -0.756 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 3.728 5.720 2.509 1.00 0.00 H new ATOM 0 HH2 TRP A 9 3.179 4.863 0.246 1.00 0.00 H new ATOM 151 N LEU A 10 6.045 -0.265 4.416 1.00 0.00 N ATOM 152 CA LEU A 10 5.164 -1.191 3.729 1.00 0.00 C ATOM 153 C LEU A 10 3.928 -1.563 4.561 1.00 0.00 C ATOM 154 O LEU A 10 2.905 -1.948 3.996 1.00 0.00 O ATOM 155 CB LEU A 10 6.048 -2.380 3.346 1.00 0.00 C ATOM 156 CG LEU A 10 5.421 -3.329 2.326 1.00 0.00 C ATOM 157 CD1 LEU A 10 5.380 -2.727 0.918 1.00 0.00 C ATOM 158 CD2 LEU A 10 6.194 -4.646 2.269 1.00 0.00 C ATOM 0 H LEU A 10 6.923 -0.691 4.714 1.00 0.00 H new ATOM 0 HA LEU A 10 4.721 -0.747 2.837 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.988 -2.003 2.944 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.290 -2.943 4.248 1.00 0.00 H new ATOM 0 HG LEU A 10 4.398 -3.504 2.658 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.926 -3.440 0.230 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.791 -1.810 0.931 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.394 -2.502 0.589 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.732 -5.308 1.537 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.226 -4.450 1.980 1.00 0.00 H new ATOM 0 HD23 LEU A 10 6.176 -5.121 3.250 1.00 0.00 H new ATOM 170 N ALA A 11 3.964 -1.346 5.880 1.00 0.00 N ATOM 171 CA ALA A 11 2.794 -1.440 6.755 1.00 0.00 C ATOM 172 C ALA A 11 1.645 -0.512 6.310 1.00 0.00 C ATOM 173 O ALA A 11 0.476 -0.824 6.557 1.00 0.00 O ATOM 174 CB ALA A 11 3.236 -1.105 8.188 1.00 0.00 C ATOM 0 H ALA A 11 4.820 -1.097 6.375 1.00 0.00 H new ATOM 0 HA ALA A 11 2.401 -2.455 6.702 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.378 -1.169 8.858 1.00 0.00 H new ATOM 0 HB2 ALA A 11 4.000 -1.813 8.508 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.644 -0.094 8.216 1.00 0.00 H new ATOM 180 N ILE A 12 1.965 0.600 5.631 1.00 0.00 N ATOM 181 CA ILE A 12 0.968 1.555 5.120 1.00 0.00 C ATOM 182 C ILE A 12 0.306 1.023 3.838 1.00 0.00 C ATOM 183 O ILE A 12 -0.907 1.143 3.655 1.00 0.00 O ATOM 184 CB ILE A 12 1.601 2.962 4.948 1.00 0.00 C ATOM 185 CG1 ILE A 12 1.976 3.590 6.317 1.00 0.00 C ATOM 186 CG2 ILE A 12 0.631 3.921 4.236 1.00 0.00 C ATOM 187 CD1 ILE A 12 3.420 3.317 6.760 1.00 0.00 C ATOM 0 H ILE A 12 2.927 0.864 5.420 1.00 0.00 H new ATOM 0 HA ILE A 12 0.167 1.663 5.851 1.00 0.00 H new ATOM 0 HB ILE A 12 2.501 2.825 4.349 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.822 4.668 6.264 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.296 3.208 7.078 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.100 4.899 4.129 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.387 3.526 3.250 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.281 4.019 4.824 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.600 3.790 7.725 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.576 2.242 6.848 1.00 0.00 H new ATOM 0 HD13 ILE A 12 4.110 3.725 6.022 1.00 0.00 H new ATOM 199 N VAL A 13 1.079 0.361 2.971 1.00 0.00 N ATOM 200 CA VAL A 13 0.571 -0.347 1.782 1.00 0.00 C ATOM 201 C VAL A 13 -0.226 -1.611 2.131 1.00 0.00 C ATOM 202 O VAL A 13 -1.226 -1.919 1.484 1.00 0.00 O ATOM 203 CB VAL A 13 1.704 -0.647 0.775 1.00 0.00 C ATOM 204 CG1 VAL A 13 1.145 -1.017 -0.604 1.00 0.00 C ATOM 205 CG2 VAL A 13 2.673 0.534 0.593 1.00 0.00 C ATOM 0 H VAL A 13 2.092 0.299 3.074 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.133 0.331 1.300 1.00 0.00 H new ATOM 0 HB VAL A 13 2.250 -1.488 1.202 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.969 -1.222 -1.288 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.517 -1.904 -0.516 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.551 -0.189 -0.990 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.446 0.263 -0.126 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.125 1.401 0.226 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.136 0.776 1.550 1.00 0.00 H new ATOM 215 N CYS A 14 0.167 -2.314 3.198 1.00 0.00 N ATOM 216 CA CYS A 14 -0.492 -3.528 3.689 1.00 0.00 C ATOM 217 C CYS A 14 -1.981 -3.366 3.987 1.00 0.00 C ATOM 218 O CYS A 14 -2.808 -4.124 3.495 1.00 0.00 O ATOM 219 CB CYS A 14 0.230 -4.013 4.949 1.00 0.00 C ATOM 220 SG CYS A 14 1.754 -4.860 4.465 1.00 0.00 S ATOM 0 H CYS A 14 0.975 -2.046 3.760 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.428 -4.258 2.882 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.459 -3.169 5.600 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.412 -4.688 5.515 1.00 0.00 H new ATOM 0 HG CYS A 14 2.654 -3.981 4.137 1.00 0.00 H new ATOM 226 N VAL A 15 -2.339 -2.358 4.773 1.00 0.00 N ATOM 227 CA VAL A 15 -3.733 -2.168 5.191 1.00 0.00 C ATOM 228 C VAL A 15 -4.654 -1.768 4.051 1.00 0.00 C ATOM 229 O VAL A 15 -5.800 -2.216 4.024 1.00 0.00 O ATOM 230 CB VAL A 15 -3.776 -1.205 6.365 1.00 0.00 C ATOM 231 CG1 VAL A 15 -3.247 0.183 6.013 1.00 0.00 C ATOM 232 CG2 VAL A 15 -5.200 -1.045 6.908 1.00 0.00 C ATOM 0 H VAL A 15 -1.690 -1.659 5.135 1.00 0.00 H new ATOM 0 HA VAL A 15 -4.128 -3.129 5.520 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.129 -1.648 7.122 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.303 0.827 6.891 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.210 0.105 5.685 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.850 0.610 5.211 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.193 -0.349 7.747 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.848 -0.659 6.121 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.573 -2.013 7.242 1.00 0.00 H new ATOM 242 N LEU A 16 -4.145 -1.035 3.060 1.00 0.00 N ATOM 243 CA LEU A 16 -4.833 -0.828 1.789 1.00 0.00 C ATOM 244 C LEU A 16 -5.044 -2.198 1.130 1.00 0.00 C ATOM 245 O LEU A 16 -6.168 -2.556 0.785 1.00 0.00 O ATOM 246 CB LEU A 16 -3.976 0.153 0.947 1.00 0.00 C ATOM 247 CG LEU A 16 -4.122 0.073 -0.585 1.00 0.00 C ATOM 248 CD1 LEU A 16 -5.517 0.473 -1.056 1.00 0.00 C ATOM 249 CD2 LEU A 16 -3.106 0.997 -1.255 1.00 0.00 C ATOM 0 H LEU A 16 -3.240 -0.567 3.118 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.820 -0.380 1.902 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.221 1.169 1.258 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.928 -0.013 1.196 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.947 -0.966 -0.864 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.569 0.400 -2.142 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.256 -0.194 -0.612 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.724 1.499 -0.751 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.216 0.934 -2.338 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.279 2.023 -0.931 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.097 0.693 -0.975 1.00 0.00 H new ATOM 261 N LEU A 17 -3.988 -3.013 1.038 1.00 0.00 N ATOM 262 CA LEU A 17 -4.024 -4.243 0.241 1.00 0.00 C ATOM 263 C LEU A 17 -4.945 -5.333 0.811 1.00 0.00 C ATOM 264 O LEU A 17 -5.497 -6.106 0.024 1.00 0.00 O ATOM 265 CB LEU A 17 -2.599 -4.668 -0.179 1.00 0.00 C ATOM 266 CG LEU A 17 -1.849 -5.690 0.683 1.00 0.00 C ATOM 267 CD1 LEU A 17 -2.224 -7.148 0.415 1.00 0.00 C ATOM 268 CD2 LEU A 17 -0.341 -5.565 0.441 1.00 0.00 C ATOM 0 H LEU A 17 -3.098 -2.843 1.506 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.532 -4.030 -0.699 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.659 -5.070 -1.190 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.987 -3.767 -0.230 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.135 -5.455 1.708 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.644 -7.799 1.070 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.287 -7.292 0.609 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.008 -7.394 -0.625 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.188 -6.293 1.056 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.124 -5.753 -0.611 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.012 -4.560 0.705 1.00 0.00 H new ATOM 280 N PHE A 18 -5.192 -5.363 2.131 1.00 0.00 N ATOM 281 CA PHE A 18 -6.214 -6.240 2.720 1.00 0.00 C ATOM 282 C PHE A 18 -7.622 -5.644 2.851 1.00 0.00 C ATOM 283 O PHE A 18 -8.623 -6.334 2.669 1.00 0.00 O ATOM 284 CB PHE A 18 -5.760 -6.948 3.996 1.00 0.00 C ATOM 285 CG PHE A 18 -5.227 -6.093 5.126 1.00 0.00 C ATOM 286 CD1 PHE A 18 -6.142 -5.395 5.934 1.00 0.00 C ATOM 287 CD2 PHE A 18 -3.865 -6.113 5.470 1.00 0.00 C ATOM 288 CE1 PHE A 18 -5.713 -4.774 7.119 1.00 0.00 C ATOM 289 CE2 PHE A 18 -3.434 -5.492 6.656 1.00 0.00 C ATOM 290 CZ PHE A 18 -4.359 -4.839 7.491 1.00 0.00 C ATOM 0 H PHE A 18 -4.695 -4.788 2.811 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.324 -7.008 1.955 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -6.604 -7.521 4.379 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.985 -7.665 3.724 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -7.180 -5.336 5.642 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.151 -6.604 4.825 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.421 -4.248 7.742 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.389 -5.517 6.927 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.030 -4.389 8.416 1.00 0.00 H new ATOM 300 N SER A 19 -7.728 -4.339 3.105 1.00 0.00 N ATOM 301 CA SER A 19 -9.019 -3.636 3.143 1.00 0.00 C ATOM 302 C SER A 19 -9.813 -3.812 1.842 1.00 0.00 C ATOM 303 O SER A 19 -11.032 -3.994 1.862 1.00 0.00 O ATOM 304 CB SER A 19 -8.776 -2.149 3.390 1.00 0.00 C ATOM 305 OG SER A 19 -8.340 -1.944 4.717 1.00 0.00 O ATOM 0 H SER A 19 -6.926 -3.737 3.290 1.00 0.00 H new ATOM 0 HA SER A 19 -9.609 -4.069 3.951 1.00 0.00 H new ATOM 0 HB2 SER A 19 -8.029 -1.773 2.691 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.693 -1.587 3.209 1.00 0.00 H new ATOM 0 HG SER A 19 -7.378 -1.759 4.720 1.00 0.00 H new ATOM 311 N GLN A 20 -9.107 -3.819 0.713 1.00 0.00 N ATOM 312 CA GLN A 20 -9.661 -4.028 -0.630 1.00 0.00 C ATOM 313 C GLN A 20 -10.214 -5.453 -0.799 1.00 0.00 C ATOM 314 O GLN A 20 -11.347 -5.633 -1.244 1.00 0.00 O ATOM 315 CB GLN A 20 -8.554 -3.725 -1.651 1.00 0.00 C ATOM 316 CG GLN A 20 -8.014 -2.280 -1.543 1.00 0.00 C ATOM 317 CD GLN A 20 -8.671 -1.237 -2.426 1.00 0.00 C ATOM 318 OE1 GLN A 20 -8.962 -1.454 -3.596 1.00 0.00 O ATOM 319 NE2 GLN A 20 -8.847 -0.041 -1.906 1.00 0.00 N ATOM 0 H GLN A 20 -8.097 -3.674 0.704 1.00 0.00 H new ATOM 0 HA GLN A 20 -10.505 -3.357 -0.791 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.732 -4.426 -1.507 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -8.940 -3.889 -2.657 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -8.111 -1.958 -0.506 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.949 -2.297 -1.773 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.602 0.132 -0.931 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -9.228 0.713 -2.478 1.00 0.00 H new ATOM 328 N LEU A 21 -9.450 -6.453 -0.345 1.00 0.00 N ATOM 329 CA LEU A 21 -9.846 -7.866 -0.233 1.00 0.00 C ATOM 330 C LEU A 21 -11.107 -8.084 0.628 1.00 0.00 C ATOM 331 O LEU A 21 -11.904 -8.977 0.344 1.00 0.00 O ATOM 332 CB LEU A 21 -8.600 -8.671 0.219 1.00 0.00 C ATOM 333 CG LEU A 21 -8.809 -9.862 1.180 1.00 0.00 C ATOM 334 CD1 LEU A 21 -7.624 -10.823 1.076 1.00 0.00 C ATOM 335 CD2 LEU A 21 -8.890 -9.420 2.646 1.00 0.00 C ATOM 0 H LEU A 21 -8.493 -6.294 -0.030 1.00 0.00 H new ATOM 0 HA LEU A 21 -10.166 -8.242 -1.205 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -8.105 -9.048 -0.676 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -7.910 -7.976 0.696 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.748 -10.334 0.889 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.775 -11.662 1.755 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.545 -11.194 0.054 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.706 -10.300 1.344 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -9.037 -10.293 3.282 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.964 -8.919 2.927 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -9.727 -8.733 2.773 1.00 0.00 H new ATOM 347 N SER A 22 -11.308 -7.271 1.665 1.00 0.00 N ATOM 348 CA SER A 22 -12.414 -7.415 2.624 1.00 0.00 C ATOM 349 C SER A 22 -13.730 -6.830 2.092 1.00 0.00 C ATOM 350 O SER A 22 -14.807 -7.384 2.317 1.00 0.00 O ATOM 351 CB SER A 22 -12.004 -6.714 3.920 1.00 0.00 C ATOM 352 OG SER A 22 -13.033 -6.712 4.888 1.00 0.00 O ATOM 0 H SER A 22 -10.699 -6.479 1.870 1.00 0.00 H new ATOM 0 HA SER A 22 -12.598 -8.476 2.795 1.00 0.00 H new ATOM 0 HB2 SER A 22 -11.124 -7.207 4.332 1.00 0.00 H new ATOM 0 HB3 SER A 22 -11.718 -5.686 3.697 1.00 0.00 H new ATOM 0 HG SER A 22 -12.721 -6.254 5.696 1.00 0.00 H new ATOM 358 N SER A 23 -13.649 -5.730 1.332 1.00 0.00 N ATOM 359 CA SER A 23 -14.801 -4.891 0.958 1.00 0.00 C ATOM 360 C SER A 23 -15.827 -5.586 0.041 1.00 0.00 C ATOM 361 O SER A 23 -16.898 -5.044 -0.247 1.00 0.00 O ATOM 362 CB SER A 23 -14.293 -3.594 0.318 1.00 0.00 C ATOM 363 OG SER A 23 -15.240 -2.554 0.462 1.00 0.00 O ATOM 0 H SER A 23 -12.766 -5.390 0.952 1.00 0.00 H new ATOM 0 HA SER A 23 -15.345 -4.680 1.879 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.351 -3.300 0.781 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.089 -3.761 -0.740 1.00 0.00 H new ATOM 0 HG SER A 23 -15.514 -2.489 1.401 1.00 0.00 H new ATOM 369 N VAL A 24 -15.550 -6.809 -0.414 1.00 0.00 N ATOM 370 CA VAL A 24 -16.451 -7.628 -1.211 1.00 0.00 C ATOM 371 C VAL A 24 -17.636 -8.189 -0.443 1.00 0.00 C ATOM 372 O VAL A 24 -18.758 -8.143 -0.941 1.00 0.00 O ATOM 373 CB VAL A 24 -15.651 -8.761 -1.867 1.00 0.00 C ATOM 374 CG1 VAL A 24 -14.531 -8.209 -2.754 1.00 0.00 C ATOM 375 CG2 VAL A 24 -15.043 -9.798 -0.907 1.00 0.00 C ATOM 0 H VAL A 24 -14.659 -7.269 -0.228 1.00 0.00 H new ATOM 0 HA VAL A 24 -16.886 -6.971 -1.965 1.00 0.00 H new ATOM 0 HB VAL A 24 -16.403 -9.289 -2.454 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -13.982 -9.036 -3.204 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -14.962 -7.588 -3.540 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -13.851 -7.609 -2.150 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -14.501 -10.550 -1.480 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -14.357 -9.301 -0.221 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -15.839 -10.279 -0.339 1.00 0.00 H new ATOM 385 N LYS A 25 -17.402 -8.692 0.769 1.00 0.00 N ATOM 386 CA LYS A 25 -18.420 -9.303 1.630 1.00 0.00 C ATOM 387 C LYS A 25 -18.768 -8.441 2.849 1.00 0.00 C ATOM 388 O LYS A 25 -19.599 -8.840 3.669 1.00 0.00 O ATOM 389 CB LYS A 25 -17.976 -10.727 2.015 1.00 0.00 C ATOM 390 CG LYS A 25 -16.721 -10.763 2.903 1.00 0.00 C ATOM 391 CD LYS A 25 -16.338 -12.203 3.265 1.00 0.00 C ATOM 392 CE LYS A 25 -15.122 -12.168 4.194 1.00 0.00 C ATOM 393 NZ LYS A 25 -14.629 -13.526 4.513 1.00 0.00 N1+ ATOM 0 H LYS A 25 -16.474 -8.687 1.193 1.00 0.00 H new ATOM 0 HA LYS A 25 -19.350 -9.370 1.066 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -18.794 -11.225 2.536 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -17.784 -11.297 1.106 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -15.891 -10.283 2.384 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -16.900 -10.192 3.814 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -17.173 -12.705 3.754 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -16.109 -12.771 2.363 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -14.324 -11.593 3.725 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -15.386 -11.652 5.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.805 -13.457 5.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -15.382 -14.067 4.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -14.353 -14.010 3.635 1.00 0.00 H new ATOM 407 N ALA A 26 -18.085 -7.305 2.984 1.00 0.00 N ATOM 408 CA ALA A 26 -18.002 -6.522 4.228 1.00 0.00 C ATOM 409 C ALA A 26 -17.646 -5.044 3.955 1.00 0.00 C ATOM 410 O ALA A 26 -17.629 -4.618 2.794 1.00 0.00 O ATOM 411 CB ALA A 26 -16.963 -7.207 5.133 1.00 0.00 C ATOM 0 H ALA A 26 -17.559 -6.889 2.216 1.00 0.00 H new ATOM 0 HA ALA A 26 -18.973 -6.499 4.723 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -16.873 -6.654 6.068 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -17.282 -8.228 5.345 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -15.997 -7.226 4.628 1.00 0.00 H new ATOM 417 N ARG A 27 -17.361 -4.244 4.996 1.00 0.00 N ATOM 418 CA ARG A 27 -16.885 -2.853 4.848 1.00 0.00 C ATOM 419 C ARG A 27 -15.500 -2.794 4.197 1.00 0.00 C ATOM 420 O ARG A 27 -15.364 -2.203 3.125 1.00 0.00 O ATOM 421 CB ARG A 27 -16.913 -2.104 6.194 1.00 0.00 C ATOM 422 CG ARG A 27 -18.314 -2.035 6.811 1.00 0.00 C ATOM 423 CD ARG A 27 -18.255 -1.357 8.184 1.00 0.00 C ATOM 424 NE ARG A 27 -19.582 -1.359 8.824 1.00 0.00 N ATOM 425 CZ ARG A 27 -20.351 -0.318 9.081 1.00 0.00 C ATOM 426 NH1 ARG A 27 -19.958 0.913 8.942 1.00 0.00 N ATOM 427 NH2 ARG A 27 -21.558 -0.492 9.514 1.00 0.00 N ATOM 0 H ARG A 27 -17.454 -4.542 5.967 1.00 0.00 H new ATOM 0 HA ARG A 27 -17.575 -2.343 4.176 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -16.238 -2.598 6.893 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -16.536 -1.092 6.048 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -18.983 -1.481 6.152 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -18.725 -3.040 6.911 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -17.538 -1.876 8.821 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -17.901 -0.332 8.074 1.00 0.00 H new ATOM 0 HE ARG A 27 -19.948 -2.270 9.100 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -19.011 1.113 8.619 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -20.596 1.679 9.156 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -21.917 -1.436 9.658 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -22.150 0.315 9.712 1.00 0.00 H new ATOM 441 N GLY A 28 -14.492 -3.453 4.774 1.00 0.00 N ATOM 442 CA GLY A 28 -13.127 -3.504 4.232 1.00 0.00 C ATOM 443 C GLY A 28 -12.492 -2.108 4.136 1.00 0.00 C ATOM 444 O GLY A 28 -12.123 -1.511 5.150 1.00 0.00 O ATOM 0 H GLY A 28 -14.600 -3.975 5.644 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -12.509 -4.140 4.866 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.147 -3.962 3.243 1.00 0.00 H new ATOM 448 N ILE A 29 -12.391 -1.588 2.907 1.00 0.00 N ATOM 449 CA ILE A 29 -12.048 -0.198 2.534 1.00 0.00 C ATOM 450 C ILE A 29 -12.671 0.838 3.490 1.00 0.00 C ATOM 451 O ILE A 29 -13.885 0.834 3.718 1.00 0.00 O ATOM 452 CB ILE A 29 -12.486 0.056 1.066 1.00 0.00 C ATOM 453 CG1 ILE A 29 -11.649 -0.806 0.093 1.00 0.00 C ATOM 454 CG2 ILE A 29 -12.375 1.538 0.656 1.00 0.00 C ATOM 455 CD1 ILE A 29 -12.212 -0.869 -1.333 1.00 0.00 C ATOM 0 H ILE A 29 -12.558 -2.165 2.082 1.00 0.00 H new ATOM 0 HA ILE A 29 -10.968 -0.076 2.620 1.00 0.00 H new ATOM 0 HB ILE A 29 -13.537 -0.226 1.007 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -10.635 -0.409 0.054 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.580 -1.819 0.490 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -12.694 1.654 -0.380 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -13.011 2.143 1.302 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -11.340 1.867 0.755 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.567 -1.493 -1.952 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -13.215 -1.295 -1.310 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -12.255 0.136 -1.752 1.00 0.00 H new ATOM 467 N LYS A 30 -11.834 1.724 4.046 1.00 0.00 N ATOM 468 CA LYS A 30 -12.206 2.783 5.005 1.00 0.00 C ATOM 469 C LYS A 30 -12.261 4.152 4.332 1.00 0.00 C ATOM 470 O LYS A 30 -13.199 4.932 4.593 1.00 0.00 O ATOM 471 CB LYS A 30 -11.219 2.748 6.192 1.00 0.00 C ATOM 472 CG LYS A 30 -11.749 3.516 7.416 1.00 0.00 C ATOM 473 CD LYS A 30 -10.687 3.738 8.507 1.00 0.00 C ATOM 474 CE LYS A 30 -9.621 4.786 8.148 1.00 0.00 C ATOM 475 NZ LYS A 30 -10.183 6.155 8.039 1.00 0.00 N1+ ATOM 476 OXT LYS A 30 -11.337 4.482 3.556 1.00 0.00 O ATOM 0 H LYS A 30 -10.836 1.726 3.834 1.00 0.00 H new ATOM 0 HA LYS A 30 -13.211 2.599 5.383 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -11.027 1.712 6.471 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.266 3.177 5.882 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -12.132 4.483 7.090 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -12.589 2.968 7.843 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.186 4.045 9.426 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.192 2.789 8.714 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.838 4.778 8.906 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.152 4.513 7.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.409 6.841 7.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -10.811 6.208 7.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -10.724 6.378 8.899 1.00 0.00 H new TER 490 LYS A 30