USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 241 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 ARG N :NH3+ -139:sc= 0.0934 (180deg=-0.0826) USER MOD Single : A 4 GLN : amide:sc= -0.317 K(o=-0.32,f=-0.85) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -12.552 6.683 -6.051 1.00 0.00 N ATOM 2 CA ARG A 1 -12.274 5.603 -5.135 1.00 0.00 C ATOM 3 C ARG A 1 -12.157 6.163 -3.725 1.00 0.00 C ATOM 4 O ARG A 1 -12.230 7.391 -3.515 1.00 0.00 O ATOM 5 CB ARG A 1 -10.938 4.919 -5.488 1.00 0.00 C ATOM 6 CG ARG A 1 -10.836 4.377 -6.904 1.00 0.00 C ATOM 7 CD ARG A 1 -9.477 3.720 -7.151 1.00 0.00 C ATOM 8 NE ARG A 1 -9.281 2.487 -6.350 1.00 0.00 N ATOM 9 CZ ARG A 1 -8.100 1.864 -6.153 1.00 0.00 C ATOM 10 NH1 ARG A 1 -6.967 2.425 -6.561 1.00 0.00 N ATOM 11 NH2 ARG A 1 -8.057 0.691 -5.517 1.00 0.00 N ATOM 0 H1 ARG A 1 -13.261 6.374 -6.747 1.00 0.00 H new ATOM 0 H2 ARG A 1 -12.918 7.501 -5.523 1.00 0.00 H new ATOM 0 H3 ARG A 1 -11.677 6.953 -6.545 1.00 0.00 H new ATOM 0 HA ARG A 1 -13.084 4.877 -5.203 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -10.131 5.635 -5.332 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -10.775 4.098 -4.790 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -11.630 3.650 -7.076 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -10.986 5.187 -7.618 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -9.382 3.479 -8.210 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -8.686 4.432 -6.914 1.00 0.00 H new ATOM 0 HE ARG A 1 -10.106 2.077 -5.912 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -6.986 3.332 -7.027 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -6.078 1.948 -6.409 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -8.918 0.263 -5.178 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -7.163 0.223 -5.370 1.00 0.00 H new ATOM 25 N ASP A 2 -11.982 5.281 -2.788 1.00 0.00 N ATOM 26 CA ASP A 2 -11.686 5.619 -1.430 1.00 0.00 C ATOM 27 C ASP A 2 -10.278 5.158 -1.243 1.00 0.00 C ATOM 28 O ASP A 2 -9.941 4.060 -1.666 1.00 0.00 O ATOM 29 CB ASP A 2 -12.619 4.884 -0.447 1.00 0.00 C ATOM 30 CG ASP A 2 -12.311 5.178 1.021 1.00 0.00 C ATOM 31 OD1 ASP A 2 -11.482 4.471 1.628 1.00 0.00 O ATOM 32 OD2 ASP A 2 -12.910 6.105 1.600 1.00 0.00 O ATOM 0 H ASP A 2 -12.043 4.276 -2.953 1.00 0.00 H new ATOM 0 HA ASP A 2 -11.822 6.683 -1.236 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -13.651 5.167 -0.657 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -12.541 3.810 -0.618 1.00 0.00 H new ATOM 37 N CYS A 3 -9.454 5.969 -0.721 1.00 0.00 N ATOM 38 CA CYS A 3 -8.077 5.594 -0.564 1.00 0.00 C ATOM 39 C CYS A 3 -7.572 5.935 0.815 1.00 0.00 C ATOM 40 O CYS A 3 -8.296 6.534 1.622 1.00 0.00 O ATOM 41 CB CYS A 3 -7.216 6.216 -1.670 1.00 0.00 C ATOM 42 SG CYS A 3 -7.305 8.040 -1.795 1.00 0.00 S ATOM 0 H CYS A 3 -9.690 6.904 -0.388 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.001 4.511 -0.666 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.177 5.930 -1.504 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.516 5.787 -2.626 1.00 0.00 H new ATOM 47 N GLN A 4 -6.370 5.530 1.107 1.00 0.00 N ATOM 48 CA GLN A 4 -5.786 5.763 2.399 1.00 0.00 C ATOM 49 C GLN A 4 -4.530 6.569 2.238 1.00 0.00 C ATOM 50 O GLN A 4 -3.968 6.655 1.128 1.00 0.00 O ATOM 51 CB GLN A 4 -5.488 4.424 3.091 1.00 0.00 C ATOM 52 CG GLN A 4 -4.352 3.629 2.469 1.00 0.00 C ATOM 53 CD GLN A 4 -4.103 2.290 3.126 1.00 0.00 C ATOM 54 OE1 GLN A 4 -4.325 2.103 4.321 1.00 0.00 O ATOM 55 NE2 GLN A 4 -3.625 1.359 2.350 1.00 0.00 N ATOM 0 H GLN A 4 -5.765 5.028 0.457 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.486 6.320 3.022 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.249 4.616 4.137 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.391 3.814 3.077 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -4.571 3.468 1.413 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.438 4.221 2.519 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -3.455 1.555 1.364 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.421 0.434 2.729 1.00 0.00 H new ATOM 64 N GLU A 5 -4.099 7.145 3.316 1.00 0.00 N ATOM 65 CA GLU A 5 -2.902 7.926 3.355 1.00 0.00 C ATOM 66 C GLU A 5 -1.679 7.067 3.147 1.00 0.00 C ATOM 67 O GLU A 5 -1.742 5.830 3.168 1.00 0.00 O ATOM 68 CB GLU A 5 -2.826 8.669 4.667 1.00 0.00 C ATOM 69 CG GLU A 5 -3.823 9.786 4.755 1.00 0.00 C ATOM 70 CD GLU A 5 -3.394 11.038 4.035 1.00 0.00 C ATOM 71 OE1 GLU A 5 -2.510 11.773 4.560 1.00 0.00 O ATOM 72 OE2 GLU A 5 -3.939 11.343 2.960 1.00 0.00 O ATOM 0 H GLU A 5 -4.580 7.084 4.213 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.929 8.648 2.539 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.995 7.970 5.486 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.821 9.072 4.794 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -4.773 9.447 4.342 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.999 10.023 5.804 1.00 0.00 H new ATOM 79 N LYS A 6 -0.591 7.714 2.959 1.00 0.00 N ATOM 80 CA LYS A 6 0.645 7.040 2.659 1.00 0.00 C ATOM 81 C LYS A 6 1.200 6.299 3.885 1.00 0.00 C ATOM 82 O LYS A 6 1.454 5.108 3.828 1.00 0.00 O ATOM 83 CB LYS A 6 1.668 8.026 2.033 1.00 0.00 C ATOM 84 CG LYS A 6 2.020 9.156 2.941 1.00 0.00 C ATOM 85 CD LYS A 6 2.396 10.444 2.226 1.00 0.00 C ATOM 86 CE LYS A 6 3.730 10.383 1.521 1.00 0.00 C ATOM 87 NZ LYS A 6 4.093 11.683 0.924 1.00 0.00 N ATOM 0 H LYS A 6 -0.517 8.730 3.006 1.00 0.00 H new ATOM 0 HA LYS A 6 0.445 6.271 1.912 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.575 7.482 1.771 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.258 8.426 1.106 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.174 9.354 3.599 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.852 8.851 3.575 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.621 10.684 1.498 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.415 11.258 2.950 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.502 10.079 2.228 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.695 9.622 0.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.015 11.602 0.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.369 11.961 0.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.151 12.404 1.671 1.00 0.00 H new ATOM 101 N TRP A 7 1.258 6.966 5.006 1.00 0.00 N ATOM 102 CA TRP A 7 1.867 6.402 6.216 1.00 0.00 C ATOM 103 C TRP A 7 0.892 5.492 6.990 1.00 0.00 C ATOM 104 O TRP A 7 1.006 5.318 8.212 1.00 0.00 O ATOM 105 CB TRP A 7 2.402 7.528 7.111 1.00 0.00 C ATOM 106 CG TRP A 7 3.397 8.428 6.421 1.00 0.00 C ATOM 107 CD1 TRP A 7 3.199 9.718 6.030 1.00 0.00 C ATOM 108 CD2 TRP A 7 4.735 8.100 6.021 1.00 0.00 C ATOM 109 NE1 TRP A 7 4.329 10.211 5.425 1.00 0.00 N ATOM 110 CE2 TRP A 7 5.281 9.244 5.408 1.00 0.00 C ATOM 111 CE3 TRP A 7 5.523 6.962 6.126 1.00 0.00 C ATOM 112 CZ2 TRP A 7 6.570 9.275 4.907 1.00 0.00 C ATOM 113 CZ3 TRP A 7 6.808 6.994 5.622 1.00 0.00 C ATOM 114 CH2 TRP A 7 7.315 8.143 5.022 1.00 0.00 C ATOM 0 H TRP A 7 0.892 7.911 5.123 1.00 0.00 H new ATOM 0 HA TRP A 7 2.701 5.772 5.905 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.564 8.130 7.463 1.00 0.00 H new ATOM 0 HB3 TRP A 7 2.872 7.089 7.991 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.284 10.273 6.175 1.00 0.00 H new ATOM 0 HE1 TRP A 7 4.436 11.153 5.049 1.00 0.00 H new ATOM 0 HE3 TRP A 7 5.138 6.068 6.593 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 6.970 10.164 4.442 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 7.429 6.114 5.694 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.325 8.135 4.638 1.00 0.00 H new ATOM 125 N GLU A 8 -0.033 4.898 6.270 1.00 0.00 N ATOM 126 CA GLU A 8 -0.993 3.964 6.819 1.00 0.00 C ATOM 127 C GLU A 8 -0.386 2.576 6.882 1.00 0.00 C ATOM 128 O GLU A 8 0.808 2.424 6.720 1.00 0.00 O ATOM 129 CB GLU A 8 -2.237 3.969 5.965 1.00 0.00 C ATOM 130 CG GLU A 8 -3.041 5.230 6.108 1.00 0.00 C ATOM 131 CD GLU A 8 -3.753 5.312 7.431 1.00 0.00 C ATOM 132 OE1 GLU A 8 -3.134 5.694 8.454 1.00 0.00 O ATOM 133 OE2 GLU A 8 -4.962 4.991 7.468 1.00 0.00 O ATOM 0 H GLU A 8 -0.142 5.053 5.268 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.261 4.263 7.832 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -1.954 3.841 4.920 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.859 3.115 6.234 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.382 6.092 6.000 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.772 5.284 5.301 1.00 0.00 H new ATOM 140 N TYR A 9 -1.201 1.571 7.112 1.00 0.00 N ATOM 141 CA TYR A 9 -0.716 0.197 7.175 1.00 0.00 C ATOM 142 C TYR A 9 -0.366 -0.329 5.796 1.00 0.00 C ATOM 143 O TYR A 9 0.370 -1.305 5.668 1.00 0.00 O ATOM 144 CB TYR A 9 -1.742 -0.718 7.844 1.00 0.00 C ATOM 145 CG TYR A 9 -1.975 -0.402 9.298 1.00 0.00 C ATOM 146 CD1 TYR A 9 -1.115 -0.889 10.266 1.00 0.00 C ATOM 147 CD2 TYR A 9 -3.047 0.382 9.706 1.00 0.00 C ATOM 148 CE1 TYR A 9 -1.307 -0.610 11.594 1.00 0.00 C ATOM 149 CE2 TYR A 9 -3.246 0.668 11.038 1.00 0.00 C ATOM 150 CZ TYR A 9 -2.372 0.167 11.979 1.00 0.00 C ATOM 151 OH TYR A 9 -2.561 0.446 13.309 1.00 0.00 O ATOM 0 H TYR A 9 -2.205 1.672 7.260 1.00 0.00 H new ATOM 0 HA TYR A 9 0.191 0.201 7.779 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -2.688 -0.642 7.308 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -1.407 -1.752 7.755 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -0.276 -1.501 9.969 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -3.733 0.772 8.969 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -0.624 -0.999 12.334 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -4.081 1.281 11.344 1.00 0.00 H new ATOM 0 HH TYR A 9 -3.357 1.008 13.416 1.00 0.00 H new ATOM 161 N CYS A 10 -0.906 0.331 4.773 1.00 0.00 N ATOM 162 CA CYS A 10 -0.706 -0.026 3.371 1.00 0.00 C ATOM 163 C CYS A 10 -1.391 -1.359 3.041 1.00 0.00 C ATOM 164 O CYS A 10 -2.469 -1.366 2.461 1.00 0.00 O ATOM 165 CB CYS A 10 0.790 0.002 2.956 1.00 0.00 C ATOM 166 SG CYS A 10 1.093 -0.491 1.215 1.00 0.00 S ATOM 0 H CYS A 10 -1.507 1.145 4.899 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.188 0.742 2.766 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.180 1.008 3.111 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.351 -0.662 3.613 1.00 0.00 H new ATOM 171 N ILE A 11 -0.817 -2.460 3.475 1.00 0.00 N ATOM 172 CA ILE A 11 -1.388 -3.760 3.233 1.00 0.00 C ATOM 173 C ILE A 11 -1.678 -4.456 4.551 1.00 0.00 C ATOM 174 O ILE A 11 -0.840 -4.479 5.461 1.00 0.00 O ATOM 175 CB ILE A 11 -0.545 -4.694 2.280 1.00 0.00 C ATOM 176 CG1 ILE A 11 0.922 -4.959 2.767 1.00 0.00 C ATOM 177 CG2 ILE A 11 -0.569 -4.182 0.848 1.00 0.00 C ATOM 178 CD1 ILE A 11 1.890 -3.786 2.667 1.00 0.00 C ATOM 0 H ILE A 11 0.055 -2.476 4.003 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.315 -3.575 2.691 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.038 -5.665 2.315 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.884 -5.283 3.807 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.329 -5.789 2.189 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.020 -4.845 0.215 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.598 -4.155 0.488 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.147 -3.178 0.814 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.870 -4.091 3.033 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.973 -3.470 1.627 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.520 -2.957 3.270 1.00 0.00 H new ATOM 190 N VAL A 12 -2.861 -5.001 4.652 1.00 0.00 N ATOM 191 CA VAL A 12 -3.325 -5.654 5.862 1.00 0.00 C ATOM 192 C VAL A 12 -3.168 -7.176 5.742 1.00 0.00 C ATOM 193 O VAL A 12 -3.105 -7.703 4.634 1.00 0.00 O ATOM 194 CB VAL A 12 -4.808 -5.274 6.174 1.00 0.00 C ATOM 195 CG1 VAL A 12 -4.910 -3.800 6.540 1.00 0.00 C ATOM 196 CG2 VAL A 12 -5.714 -5.573 4.982 1.00 0.00 C ATOM 0 H VAL A 12 -3.542 -5.008 3.893 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.711 -5.306 6.692 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.138 -5.878 7.019 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.949 -3.549 6.755 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.299 -3.601 7.420 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.555 -3.193 5.707 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.740 -5.299 5.227 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -5.381 -4.997 4.118 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.669 -6.637 4.748 1.00 0.00 H new ATOM 206 N PRO A 13 -3.082 -7.907 6.868 1.00 0.00 N ATOM 207 CA PRO A 13 -2.891 -9.376 6.852 1.00 0.00 C ATOM 208 C PRO A 13 -4.193 -10.137 6.565 1.00 0.00 C ATOM 209 O PRO A 13 -4.233 -11.374 6.566 1.00 0.00 O ATOM 210 CB PRO A 13 -2.415 -9.663 8.272 1.00 0.00 C ATOM 211 CG PRO A 13 -3.084 -8.623 9.103 1.00 0.00 C ATOM 212 CD PRO A 13 -3.119 -7.380 8.259 1.00 0.00 C ATOM 0 HA PRO A 13 -2.202 -9.695 6.070 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -2.696 -10.667 8.590 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.330 -9.596 8.349 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -4.091 -8.934 9.382 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.536 -8.451 10.029 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.020 -6.794 8.443 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.269 -6.730 8.465 1.00 0.00 H new ATOM 220 N ILE A 14 -5.230 -9.391 6.312 1.00 0.00 N ATOM 221 CA ILE A 14 -6.546 -9.918 6.048 1.00 0.00 C ATOM 222 C ILE A 14 -7.010 -9.411 4.694 1.00 0.00 C ATOM 223 O ILE A 14 -6.294 -8.648 4.049 1.00 0.00 O ATOM 224 CB ILE A 14 -7.549 -9.483 7.148 1.00 0.00 C ATOM 225 CG1 ILE A 14 -7.545 -7.950 7.296 1.00 0.00 C ATOM 226 CG2 ILE A 14 -7.228 -10.169 8.479 1.00 0.00 C ATOM 227 CD1 ILE A 14 -8.470 -7.427 8.362 1.00 0.00 C ATOM 0 H ILE A 14 -5.187 -8.372 6.282 1.00 0.00 H new ATOM 0 HA ILE A 14 -6.502 -11.007 6.047 1.00 0.00 H new ATOM 0 HB ILE A 14 -8.550 -9.794 6.850 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -6.530 -7.621 7.519 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.822 -7.504 6.341 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -7.944 -9.849 9.235 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -7.290 -11.250 8.355 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -6.221 -9.897 8.795 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -8.405 -6.340 8.399 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -9.494 -7.722 8.132 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -8.182 -7.841 9.329 1.00 0.00 H new ATOM 239 N LEU A 15 -8.181 -9.814 4.269 1.00 0.00 N ATOM 240 CA LEU A 15 -8.691 -9.383 2.985 1.00 0.00 C ATOM 241 C LEU A 15 -9.497 -8.103 3.135 1.00 0.00 C ATOM 242 O LEU A 15 -9.766 -7.638 4.271 1.00 0.00 O ATOM 243 CB LEU A 15 -9.526 -10.473 2.275 1.00 0.00 C ATOM 244 CG LEU A 15 -8.785 -11.736 1.762 1.00 0.00 C ATOM 245 CD1 LEU A 15 -8.258 -12.605 2.896 1.00 0.00 C ATOM 246 CD2 LEU A 15 -9.689 -12.546 0.849 1.00 0.00 C ATOM 0 H LEU A 15 -8.799 -10.437 4.788 1.00 0.00 H new ATOM 0 HA LEU A 15 -7.826 -9.189 2.351 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -10.305 -10.799 2.964 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -10.026 -10.010 1.424 1.00 0.00 H new ATOM 0 HG LEU A 15 -7.919 -11.391 1.197 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.748 -13.475 2.481 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.558 -12.029 3.501 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -9.090 -12.935 3.519 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -9.155 -13.429 0.498 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -10.578 -12.855 1.398 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -9.984 -11.936 -0.005 1.00 0.00 H new ATOM 258 N GLY A 16 -9.905 -7.547 2.018 1.00 0.00 N ATOM 259 CA GLY A 16 -10.599 -6.294 2.034 1.00 0.00 C ATOM 260 C GLY A 16 -9.613 -5.167 1.989 1.00 0.00 C ATOM 261 O GLY A 16 -9.799 -4.142 2.641 1.00 0.00 O ATOM 0 H GLY A 16 -9.765 -7.947 1.090 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -11.275 -6.232 1.182 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -11.211 -6.218 2.933 1.00 0.00 H new ATOM 265 N PHE A 17 -8.543 -5.384 1.245 1.00 0.00 N ATOM 266 CA PHE A 17 -7.431 -4.447 1.145 1.00 0.00 C ATOM 267 C PHE A 17 -7.866 -3.060 0.749 1.00 0.00 C ATOM 268 O PHE A 17 -8.680 -2.869 -0.168 1.00 0.00 O ATOM 269 CB PHE A 17 -6.375 -4.933 0.150 1.00 0.00 C ATOM 270 CG PHE A 17 -5.721 -6.222 0.515 1.00 0.00 C ATOM 271 CD1 PHE A 17 -6.317 -7.428 0.201 1.00 0.00 C ATOM 272 CD2 PHE A 17 -4.503 -6.229 1.164 1.00 0.00 C ATOM 273 CE1 PHE A 17 -5.717 -8.613 0.527 1.00 0.00 C ATOM 274 CE2 PHE A 17 -3.895 -7.415 1.493 1.00 0.00 C ATOM 275 CZ PHE A 17 -4.505 -8.610 1.173 1.00 0.00 C ATOM 0 H PHE A 17 -8.417 -6.227 0.684 1.00 0.00 H new ATOM 0 HA PHE A 17 -7.002 -4.400 2.146 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -6.841 -5.042 -0.829 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.607 -4.166 0.053 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -7.269 -7.435 -0.309 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.024 -5.294 1.415 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -6.195 -9.549 0.277 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -2.942 -7.412 2.001 1.00 0.00 H new ATOM 0 HZ PHE A 17 -4.029 -9.545 1.431 1.00 0.00 H new ATOM 285 N VAL A 18 -7.348 -2.114 1.458 1.00 0.00 N ATOM 286 CA VAL A 18 -7.536 -0.738 1.161 1.00 0.00 C ATOM 287 C VAL A 18 -6.240 -0.265 0.548 1.00 0.00 C ATOM 288 O VAL A 18 -5.171 -0.755 0.914 1.00 0.00 O ATOM 289 CB VAL A 18 -7.912 0.098 2.427 1.00 0.00 C ATOM 290 CG1 VAL A 18 -9.268 -0.339 2.962 1.00 0.00 C ATOM 291 CG2 VAL A 18 -6.863 -0.043 3.524 1.00 0.00 C ATOM 0 H VAL A 18 -6.768 -2.283 2.280 1.00 0.00 H new ATOM 0 HA VAL A 18 -8.374 -0.603 0.477 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.955 1.145 2.128 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -9.518 0.251 3.844 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -10.028 -0.186 2.196 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -9.230 -1.395 3.230 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.158 0.552 4.388 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -6.780 -1.090 3.815 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.900 0.308 3.154 1.00 0.00 H new ATOM 301 N TYR A 19 -6.315 0.604 -0.398 1.00 0.00 N ATOM 302 CA TYR A 19 -5.145 0.999 -1.125 1.00 0.00 C ATOM 303 C TYR A 19 -4.836 2.455 -0.891 1.00 0.00 C ATOM 304 O TYR A 19 -5.737 3.262 -0.624 1.00 0.00 O ATOM 305 CB TYR A 19 -5.333 0.696 -2.613 1.00 0.00 C ATOM 306 CG TYR A 19 -5.631 -0.773 -2.898 1.00 0.00 C ATOM 307 CD1 TYR A 19 -4.608 -1.697 -3.021 1.00 0.00 C ATOM 308 CD2 TYR A 19 -6.938 -1.229 -3.033 1.00 0.00 C ATOM 309 CE1 TYR A 19 -4.872 -3.030 -3.273 1.00 0.00 C ATOM 310 CE2 TYR A 19 -7.209 -2.558 -3.286 1.00 0.00 C ATOM 311 CZ TYR A 19 -6.173 -3.452 -3.405 1.00 0.00 C ATOM 312 OH TYR A 19 -6.443 -4.777 -3.669 1.00 0.00 O ATOM 0 H TYR A 19 -7.177 1.062 -0.693 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.291 0.426 -0.765 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.149 1.307 -3.001 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.432 0.988 -3.153 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.584 -1.370 -2.918 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -7.756 -0.530 -2.938 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.060 -3.736 -3.366 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -8.230 -2.894 -3.390 1.00 0.00 H new ATOM 0 HH TYR A 19 -7.412 -4.907 -3.731 1.00 0.00 H new ATOM 322 N CYS A 20 -3.571 2.793 -0.961 1.00 0.00 N ATOM 323 CA CYS A 20 -3.133 4.151 -0.733 1.00 0.00 C ATOM 324 C CYS A 20 -3.555 5.044 -1.887 1.00 0.00 C ATOM 325 O CYS A 20 -3.728 4.576 -3.024 1.00 0.00 O ATOM 326 CB CYS A 20 -1.609 4.209 -0.549 1.00 0.00 C ATOM 327 SG CYS A 20 -0.962 3.154 0.800 1.00 0.00 S ATOM 0 H CYS A 20 -2.819 2.139 -1.176 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.604 4.511 0.181 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.132 3.914 -1.484 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.319 5.242 -0.356 1.00 0.00 H new ATOM 332 N CYS A 21 -3.770 6.300 -1.579 1.00 0.00 N ATOM 333 CA CYS A 21 -4.114 7.318 -2.567 1.00 0.00 C ATOM 334 C CYS A 21 -3.065 7.396 -3.700 1.00 0.00 C ATOM 335 O CYS A 21 -1.899 7.033 -3.505 1.00 0.00 O ATOM 336 CB CYS A 21 -4.308 8.669 -1.867 1.00 0.00 C ATOM 337 SG CYS A 21 -5.719 8.699 -0.699 1.00 0.00 S ATOM 0 H CYS A 21 -3.713 6.658 -0.626 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.053 7.039 -3.044 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.396 8.922 -1.327 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.457 9.441 -2.622 1.00 0.00 H new ATOM 342 N PRO A 22 -3.474 7.818 -4.901 1.00 0.00 N ATOM 343 CA PRO A 22 -2.595 7.868 -6.072 1.00 0.00 C ATOM 344 C PRO A 22 -1.410 8.805 -5.872 1.00 0.00 C ATOM 345 O PRO A 22 -1.527 9.854 -5.226 1.00 0.00 O ATOM 346 CB PRO A 22 -3.504 8.392 -7.188 1.00 0.00 C ATOM 347 CG PRO A 22 -4.622 9.068 -6.484 1.00 0.00 C ATOM 348 CD PRO A 22 -4.821 8.307 -5.213 1.00 0.00 C ATOM 0 HA PRO A 22 -2.156 6.893 -6.285 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.971 9.085 -7.839 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -3.867 7.579 -7.816 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.383 10.112 -6.282 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.528 9.060 -7.090 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.212 8.944 -4.419 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.528 7.487 -5.341 1.00 0.00 H new ATOM 356 N GLY A 23 -0.284 8.433 -6.414 1.00 0.00 N ATOM 357 CA GLY A 23 0.896 9.245 -6.283 1.00 0.00 C ATOM 358 C GLY A 23 1.799 8.748 -5.191 1.00 0.00 C ATOM 359 O GLY A 23 2.828 9.367 -4.887 1.00 0.00 O ATOM 0 H GLY A 23 -0.157 7.575 -6.950 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.439 9.252 -7.228 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.607 10.275 -6.074 1.00 0.00 H new ATOM 363 N LEU A 24 1.438 7.632 -4.601 1.00 0.00 N ATOM 364 CA LEU A 24 2.203 7.078 -3.517 1.00 0.00 C ATOM 365 C LEU A 24 2.719 5.724 -3.919 1.00 0.00 C ATOM 366 O LEU A 24 2.192 5.089 -4.847 1.00 0.00 O ATOM 367 CB LEU A 24 1.343 6.935 -2.256 1.00 0.00 C ATOM 368 CG LEU A 24 0.504 8.167 -1.884 1.00 0.00 C ATOM 369 CD1 LEU A 24 -0.478 7.836 -0.786 1.00 0.00 C ATOM 370 CD2 LEU A 24 1.395 9.331 -1.480 1.00 0.00 C ATOM 0 H LEU A 24 0.613 7.090 -4.858 1.00 0.00 H new ATOM 0 HA LEU A 24 3.032 7.751 -3.297 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.672 6.087 -2.390 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.996 6.695 -1.417 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.062 8.467 -2.766 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.061 8.723 -0.539 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.147 7.044 -1.123 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.064 7.501 0.098 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.776 10.190 -1.222 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.998 9.046 -0.618 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.051 9.593 -2.311 1.00 0.00 H new ATOM 382 N ILE A 25 3.729 5.296 -3.245 1.00 0.00 N ATOM 383 CA ILE A 25 4.333 4.002 -3.461 1.00 0.00 C ATOM 384 C ILE A 25 4.484 3.318 -2.129 1.00 0.00 C ATOM 385 O ILE A 25 4.735 3.981 -1.126 1.00 0.00 O ATOM 386 CB ILE A 25 5.725 4.106 -4.156 1.00 0.00 C ATOM 387 CG1 ILE A 25 6.651 5.088 -3.397 1.00 0.00 C ATOM 388 CG2 ILE A 25 5.573 4.501 -5.623 1.00 0.00 C ATOM 389 CD1 ILE A 25 8.045 5.210 -3.971 1.00 0.00 C ATOM 0 H ILE A 25 4.178 5.839 -2.508 1.00 0.00 H new ATOM 0 HA ILE A 25 3.685 3.429 -4.125 1.00 0.00 H new ATOM 0 HB ILE A 25 6.194 3.123 -4.126 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.187 6.074 -3.392 1.00 0.00 H new ATOM 0 HG13 ILE A 25 6.727 4.766 -2.358 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.558 4.567 -6.086 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.978 3.750 -6.142 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.075 5.468 -5.690 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.623 5.918 -3.377 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.533 4.236 -3.951 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.985 5.564 -5.000 1.00 0.00 H new ATOM 401 N CYS A 26 4.274 2.037 -2.090 1.00 0.00 N ATOM 402 CA CYS A 26 4.434 1.295 -0.865 1.00 0.00 C ATOM 403 C CYS A 26 5.798 0.646 -0.899 1.00 0.00 C ATOM 404 O CYS A 26 5.963 -0.491 -1.367 1.00 0.00 O ATOM 405 CB CYS A 26 3.314 0.260 -0.703 1.00 0.00 C ATOM 406 SG CYS A 26 3.116 -0.439 0.976 1.00 0.00 S ATOM 0 H CYS A 26 3.990 1.477 -2.894 1.00 0.00 H new ATOM 0 HA CYS A 26 4.365 1.958 -0.003 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.372 0.722 -0.997 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.498 -0.559 -1.398 1.00 0.00 H new ATOM 411 N GLY A 27 6.774 1.398 -0.444 1.00 0.00 N ATOM 412 CA GLY A 27 8.150 0.990 -0.523 1.00 0.00 C ATOM 413 C GLY A 27 8.516 -0.064 0.491 1.00 0.00 C ATOM 414 O GLY A 27 8.576 -1.249 0.148 1.00 0.00 O ATOM 0 H GLY A 27 6.632 2.310 -0.009 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.352 0.608 -1.524 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.789 1.861 -0.379 1.00 0.00 H new ATOM 418 N PRO A 28 8.770 0.313 1.752 1.00 0.00 N ATOM 419 CA PRO A 28 9.158 -0.636 2.764 1.00 0.00 C ATOM 420 C PRO A 28 7.948 -1.389 3.342 1.00 0.00 C ATOM 421 O PRO A 28 7.577 -2.467 2.848 1.00 0.00 O ATOM 422 CB PRO A 28 9.875 0.218 3.833 1.00 0.00 C ATOM 423 CG PRO A 28 9.758 1.648 3.364 1.00 0.00 C ATOM 424 CD PRO A 28 8.706 1.675 2.291 1.00 0.00 C ATOM 0 HA PRO A 28 9.802 -1.421 2.367 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.413 0.088 4.812 1.00 0.00 H new ATOM 0 HB3 PRO A 28 10.920 -0.077 3.933 1.00 0.00 H new ATOM 0 HG2 PRO A 28 9.483 2.303 4.190 1.00 0.00 H new ATOM 0 HG3 PRO A 28 10.712 2.006 2.977 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.720 1.906 2.695 1.00 0.00 H new ATOM 0 HD3 PRO A 28 8.922 2.424 1.529 1.00 0.00 H new ATOM 432 N PHE A 29 7.307 -0.820 4.335 1.00 0.00 N ATOM 433 CA PHE A 29 6.146 -1.446 4.922 1.00 0.00 C ATOM 434 C PHE A 29 4.915 -0.606 4.667 1.00 0.00 C ATOM 435 O PHE A 29 3.794 -1.100 4.707 1.00 0.00 O ATOM 436 CB PHE A 29 6.326 -1.640 6.436 1.00 0.00 C ATOM 437 CG PHE A 29 7.517 -2.477 6.838 1.00 0.00 C ATOM 438 CD1 PHE A 29 7.521 -3.848 6.634 1.00 0.00 C ATOM 439 CD2 PHE A 29 8.629 -1.890 7.422 1.00 0.00 C ATOM 440 CE1 PHE A 29 8.607 -4.617 7.004 1.00 0.00 C ATOM 441 CE2 PHE A 29 9.717 -2.653 7.797 1.00 0.00 C ATOM 442 CZ PHE A 29 9.708 -4.020 7.587 1.00 0.00 C ATOM 0 H PHE A 29 7.569 0.073 4.753 1.00 0.00 H new ATOM 0 HA PHE A 29 6.025 -2.424 4.457 1.00 0.00 H new ATOM 0 HB2 PHE A 29 6.416 -0.660 6.904 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.424 -2.103 6.837 1.00 0.00 H new ATOM 0 HD1 PHE A 29 6.663 -4.321 6.180 1.00 0.00 H new ATOM 0 HD2 PHE A 29 8.644 -0.823 7.586 1.00 0.00 H new ATOM 0 HE1 PHE A 29 8.595 -5.684 6.838 1.00 0.00 H new ATOM 0 HE2 PHE A 29 10.575 -2.182 8.254 1.00 0.00 H new ATOM 0 HZ PHE A 29 10.559 -4.619 7.878 1.00 0.00 H new ATOM 452 N VAL A 30 5.125 0.662 4.396 1.00 0.00 N ATOM 453 CA VAL A 30 4.031 1.592 4.225 1.00 0.00 C ATOM 454 C VAL A 30 4.192 2.365 2.923 1.00 0.00 C ATOM 455 O VAL A 30 5.199 2.198 2.207 1.00 0.00 O ATOM 456 CB VAL A 30 3.964 2.600 5.417 1.00 0.00 C ATOM 457 CG1 VAL A 30 3.830 1.874 6.745 1.00 0.00 C ATOM 458 CG2 VAL A 30 5.181 3.511 5.440 1.00 0.00 C ATOM 0 H VAL A 30 6.051 1.076 4.288 1.00 0.00 H new ATOM 0 HA VAL A 30 3.106 1.017 4.196 1.00 0.00 H new ATOM 0 HB VAL A 30 3.077 3.215 5.269 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.786 2.602 7.555 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.918 1.278 6.743 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.690 1.221 6.891 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.104 4.200 6.281 1.00 0.00 H new ATOM 0 HG22 VAL A 30 6.084 2.909 5.546 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.229 4.077 4.510 1.00 0.00 H new ATOM 468 N CYS A 31 3.227 3.197 2.627 1.00 0.00 N ATOM 469 CA CYS A 31 3.275 4.051 1.483 1.00 0.00 C ATOM 470 C CYS A 31 3.996 5.342 1.851 1.00 0.00 C ATOM 471 O CYS A 31 4.240 5.629 3.022 1.00 0.00 O ATOM 472 CB CYS A 31 1.861 4.319 0.943 1.00 0.00 C ATOM 473 SG CYS A 31 0.988 2.850 0.297 1.00 0.00 S ATOM 0 H CYS A 31 2.379 3.297 3.184 1.00 0.00 H new ATOM 0 HA CYS A 31 3.831 3.561 0.684 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.261 4.758 1.741 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.927 5.062 0.148 1.00 0.00 H new ATOM 478 N VAL A 32 4.305 6.104 0.866 1.00 0.00 N ATOM 479 CA VAL A 32 5.083 7.305 0.965 1.00 0.00 C ATOM 480 C VAL A 32 5.151 7.877 -0.430 1.00 0.00 C ATOM 481 O VAL A 32 4.555 7.267 -1.345 1.00 0.00 O ATOM 482 CB VAL A 32 6.534 7.035 1.482 1.00 0.00 C ATOM 483 CG1 VAL A 32 7.255 5.996 0.621 1.00 0.00 C ATOM 484 CG2 VAL A 32 7.335 8.326 1.515 1.00 0.00 C ATOM 0 H VAL A 32 4.009 5.903 -0.089 1.00 0.00 H new ATOM 0 HA VAL A 32 4.619 7.985 1.679 1.00 0.00 H new ATOM 0 HB VAL A 32 6.452 6.637 2.493 1.00 0.00 H new ATOM 0 HG11 VAL A 32 8.260 5.835 1.011 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.702 5.057 0.644 1.00 0.00 H new ATOM 0 HG13 VAL A 32 7.318 6.355 -0.406 1.00 0.00 H new ATOM 0 HG21 VAL A 32 8.342 8.120 1.877 1.00 0.00 H new ATOM 0 HG22 VAL A 32 7.389 8.746 0.511 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.849 9.039 2.181 1.00 0.00 H new TER 494 VAL A 32