USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 200 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+ -107:sc= 0.863! (180deg=-1.83!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 165:sc= -1.75! USER MOD Single : A 17 TYR OH : rot 180:sc= -0.351 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -16.715 1.513 -0.179 1.00 0.00 N ATOM 2 CA ARG A 1 -16.392 1.074 1.168 1.00 0.00 C ATOM 3 C ARG A 1 -15.585 -0.225 1.124 1.00 0.00 C ATOM 4 O ARG A 1 -16.048 -1.264 1.594 1.00 0.00 O ATOM 5 CB ARG A 1 -17.661 0.850 1.993 1.00 0.00 C ATOM 6 CG ARG A 1 -17.318 0.488 3.439 1.00 0.00 C ATOM 7 CD ARG A 1 -17.980 -0.830 3.846 1.00 0.00 C ATOM 8 NE ARG A 1 -17.360 -1.345 5.088 1.00 0.00 N ATOM 9 CZ ARG A 1 -17.430 -2.631 5.491 1.00 0.00 C ATOM 10 NH1 ARG A 1 -18.094 -3.546 4.753 1.00 0.00 N ATOM 11 NH2 ARG A 1 -16.839 -2.981 6.618 1.00 0.00 N ATOM 0 H1 ARG A 1 -16.134 2.340 -0.423 1.00 0.00 H new ATOM 0 H2 ARG A 1 -16.521 0.743 -0.851 1.00 0.00 H new ATOM 0 H3 ARG A 1 -17.722 1.770 -0.228 1.00 0.00 H new ATOM 0 HA ARG A 1 -15.799 1.858 1.639 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -18.274 1.751 1.976 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -18.254 0.052 1.545 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -16.237 0.406 3.550 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -17.647 1.285 4.105 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -19.048 -0.678 3.999 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -17.874 -1.562 3.046 1.00 0.00 H new ATOM 0 HE ARG A 1 -16.848 -0.687 5.676 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -18.548 -3.267 3.883 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -18.142 -4.516 5.065 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -16.339 -2.284 7.170 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -16.882 -3.949 6.937 1.00 0.00 H new ATOM 27 N TRP A 2 -14.393 -0.125 0.555 1.00 0.00 N ATOM 28 CA TRP A 2 -13.518 -1.279 0.444 1.00 0.00 C ATOM 29 C TRP A 2 -12.071 -0.781 0.483 1.00 0.00 C ATOM 30 O TRP A 2 -11.805 0.385 0.198 1.00 0.00 O ATOM 31 CB TRP A 2 -13.836 -2.090 -0.814 1.00 0.00 C ATOM 32 CG TRP A 2 -13.045 -1.658 -2.050 1.00 0.00 C ATOM 33 CD1 TRP A 2 -12.051 -2.314 -2.664 1.00 0.00 C ATOM 34 CD2 TRP A 2 -13.224 -0.439 -2.803 1.00 0.00 C ATOM 35 NE1 TRP A 2 -11.578 -1.610 -3.753 1.00 0.00 N ATOM 36 CE2 TRP A 2 -12.314 -0.434 -3.840 1.00 0.00 C ATOM 37 CE3 TRP A 2 -14.125 0.623 -2.614 1.00 0.00 C ATOM 38 CZ2 TRP A 2 -12.216 0.609 -4.769 1.00 0.00 C ATOM 39 CZ3 TRP A 2 -14.015 1.658 -3.550 1.00 0.00 C ATOM 40 CH2 TRP A 2 -13.104 1.678 -4.600 1.00 0.00 C ATOM 0 H TRP A 2 -14.013 0.738 0.166 1.00 0.00 H new ATOM 0 HA TRP A 2 -13.674 -1.962 1.279 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -13.634 -3.143 -0.616 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -14.901 -2.005 -1.029 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -11.668 -3.273 -2.347 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -10.826 -1.900 -4.379 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -14.846 0.639 -1.810 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -11.494 0.590 -5.572 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -14.684 2.500 -3.449 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -13.081 2.515 -5.282 1.00 0.00 H new ATOM 51 N CYS A 3 -11.176 -1.690 0.839 1.00 0.00 N ATOM 52 CA CYS A 3 -9.764 -1.358 0.920 1.00 0.00 C ATOM 53 C CYS A 3 -8.979 -2.394 0.111 1.00 0.00 C ATOM 54 O CYS A 3 -9.380 -3.554 0.027 1.00 0.00 O ATOM 55 CB CYS A 3 -9.282 -1.283 2.370 1.00 0.00 C ATOM 56 SG CYS A 3 -10.419 -0.416 3.512 1.00 0.00 S ATOM 0 H CYS A 3 -11.401 -2.657 1.075 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.597 -0.367 0.499 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -9.123 -2.297 2.738 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -8.315 -0.780 2.391 1.00 0.00 H new ATOM 61 N VAL A 4 -7.876 -1.937 -0.463 1.00 0.00 N ATOM 62 CA VAL A 4 -7.032 -2.810 -1.262 1.00 0.00 C ATOM 63 C VAL A 4 -5.566 -2.568 -0.897 1.00 0.00 C ATOM 64 O VAL A 4 -5.214 -1.498 -0.403 1.00 0.00 O ATOM 65 CB VAL A 4 -7.321 -2.598 -2.749 1.00 0.00 C ATOM 66 CG1 VAL A 4 -8.799 -2.840 -3.061 1.00 0.00 C ATOM 67 CG2 VAL A 4 -6.887 -1.201 -3.199 1.00 0.00 C ATOM 0 H VAL A 4 -7.547 -0.974 -0.391 1.00 0.00 H new ATOM 0 HA VAL A 4 -7.252 -3.856 -1.048 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.737 -3.327 -3.310 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.977 -2.682 -4.125 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -9.064 -3.864 -2.797 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -9.411 -2.146 -2.484 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -7.104 -1.077 -4.260 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.431 -0.449 -2.627 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -5.817 -1.081 -3.031 1.00 0.00 H new ATOM 77 N TYR A 5 -4.751 -3.580 -1.154 1.00 0.00 N ATOM 78 CA TYR A 5 -3.331 -3.491 -0.859 1.00 0.00 C ATOM 79 C TYR A 5 -2.545 -3.019 -2.083 1.00 0.00 C ATOM 80 O TYR A 5 -2.930 -3.298 -3.218 1.00 0.00 O ATOM 81 CB TYR A 5 -2.886 -4.910 -0.498 1.00 0.00 C ATOM 82 CG TYR A 5 -3.972 -5.750 0.177 1.00 0.00 C ATOM 83 CD1 TYR A 5 -4.857 -5.158 1.054 1.00 0.00 C ATOM 84 CD2 TYR A 5 -4.066 -7.101 -0.093 1.00 0.00 C ATOM 85 CE1 TYR A 5 -5.879 -5.949 1.689 1.00 0.00 C ATOM 86 CE2 TYR A 5 -5.089 -7.892 0.542 1.00 0.00 C ATOM 87 CZ TYR A 5 -5.944 -7.277 1.402 1.00 0.00 C ATOM 88 OH TYR A 5 -6.910 -8.024 2.001 1.00 0.00 O ATOM 0 H TYR A 5 -5.047 -4.466 -1.563 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.150 -2.778 -0.054 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.559 -5.419 -1.405 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.022 -4.851 0.164 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.783 -4.101 1.264 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.373 -7.564 -0.780 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.578 -5.498 2.378 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -5.175 -8.949 0.340 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.837 -8.954 1.701 1.00 0.00 H new ATOM 98 N ALA A 6 -1.458 -2.311 -1.812 1.00 0.00 N ATOM 99 CA ALA A 6 -0.615 -1.797 -2.878 1.00 0.00 C ATOM 100 C ALA A 6 0.830 -1.709 -2.381 1.00 0.00 C ATOM 101 O ALA A 6 1.076 -1.694 -1.176 1.00 0.00 O ATOM 102 CB ALA A 6 -1.154 -0.445 -3.349 1.00 0.00 C ATOM 0 H ALA A 6 -1.142 -2.081 -0.870 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.628 -2.469 -3.736 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.521 -0.060 -4.149 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.172 -0.568 -3.719 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.153 0.257 -2.515 1.00 0.00 H new ATOM 108 N TYR A 7 1.747 -1.652 -3.335 1.00 0.00 N ATOM 109 CA TYR A 7 3.161 -1.565 -3.010 1.00 0.00 C ATOM 110 C TYR A 7 3.748 -0.228 -3.468 1.00 0.00 C ATOM 111 O TYR A 7 3.298 0.344 -4.459 1.00 0.00 O ATOM 112 CB TYR A 7 3.842 -2.698 -3.780 1.00 0.00 C ATOM 113 CG TYR A 7 3.659 -4.078 -3.147 1.00 0.00 C ATOM 114 CD1 TYR A 7 2.393 -4.532 -2.834 1.00 0.00 C ATOM 115 CD2 TYR A 7 4.759 -4.871 -2.890 1.00 0.00 C ATOM 116 CE1 TYR A 7 2.221 -5.832 -2.238 1.00 0.00 C ATOM 117 CE2 TYR A 7 4.587 -6.170 -2.294 1.00 0.00 C ATOM 118 CZ TYR A 7 3.326 -6.587 -1.998 1.00 0.00 C ATOM 119 OH TYR A 7 3.164 -7.814 -1.435 1.00 0.00 O ATOM 0 H TYR A 7 1.539 -1.664 -4.333 1.00 0.00 H new ATOM 0 HA TYR A 7 3.312 -1.642 -1.933 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.448 -2.721 -4.796 1.00 0.00 H new ATOM 0 HB3 TYR A 7 4.908 -2.483 -3.856 1.00 0.00 H new ATOM 0 HD1 TYR A 7 1.532 -3.912 -3.036 1.00 0.00 H new ATOM 0 HD2 TYR A 7 5.749 -4.517 -3.136 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.237 -6.199 -1.987 1.00 0.00 H new ATOM 0 HE2 TYR A 7 5.440 -6.799 -2.086 1.00 0.00 H new ATOM 0 HH TYR A 7 3.989 -8.333 -1.538 1.00 0.00 H new ATOM 129 N VAL A 8 4.743 0.231 -2.724 1.00 0.00 N ATOM 130 CA VAL A 8 5.397 1.489 -3.041 1.00 0.00 C ATOM 131 C VAL A 8 6.897 1.363 -2.770 1.00 0.00 C ATOM 132 O VAL A 8 7.306 0.691 -1.824 1.00 0.00 O ATOM 133 CB VAL A 8 4.742 2.630 -2.259 1.00 0.00 C ATOM 134 CG1 VAL A 8 4.182 2.130 -0.925 1.00 0.00 C ATOM 135 CG2 VAL A 8 5.725 3.782 -2.043 1.00 0.00 C ATOM 0 H VAL A 8 5.113 -0.246 -1.902 1.00 0.00 H new ATOM 0 HA VAL A 8 5.277 1.726 -4.098 1.00 0.00 H new ATOM 0 HB VAL A 8 3.909 3.007 -2.852 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.722 2.960 -0.389 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.434 1.359 -1.110 1.00 0.00 H new ATOM 0 HG13 VAL A 8 4.991 1.714 -0.324 1.00 0.00 H new ATOM 0 HG21 VAL A 8 5.234 4.579 -1.485 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.588 3.424 -1.481 1.00 0.00 H new ATOM 0 HG23 VAL A 8 6.055 4.165 -3.009 1.00 0.00 H new ATOM 145 N ARG A 9 7.676 2.019 -3.617 1.00 0.00 N ATOM 146 CA ARG A 9 9.122 1.989 -3.481 1.00 0.00 C ATOM 147 C ARG A 9 9.609 3.217 -2.709 1.00 0.00 C ATOM 148 O ARG A 9 9.511 4.341 -3.199 1.00 0.00 O ATOM 149 CB ARG A 9 9.804 1.952 -4.850 1.00 0.00 C ATOM 150 CG ARG A 9 11.211 2.549 -4.778 1.00 0.00 C ATOM 151 CD ARG A 9 12.058 2.099 -5.970 1.00 0.00 C ATOM 152 NE ARG A 9 12.025 3.129 -7.032 1.00 0.00 N ATOM 153 CZ ARG A 9 12.726 4.282 -6.991 1.00 0.00 C ATOM 154 NH1 ARG A 9 13.523 4.562 -5.939 1.00 0.00 N ATOM 155 NH2 ARG A 9 12.620 5.131 -7.996 1.00 0.00 N ATOM 0 H ARG A 9 7.333 2.575 -4.400 1.00 0.00 H new ATOM 0 HA ARG A 9 9.384 1.084 -2.933 1.00 0.00 H new ATOM 0 HB2 ARG A 9 9.859 0.923 -5.205 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.206 2.507 -5.573 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.148 3.637 -4.762 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.693 2.244 -3.849 1.00 0.00 H new ATOM 0 HD2 ARG A 9 13.086 1.926 -5.652 1.00 0.00 H new ATOM 0 HD3 ARG A 9 11.681 1.153 -6.358 1.00 0.00 H new ATOM 0 HE ARG A 9 11.435 2.957 -7.846 1.00 0.00 H new ATOM 0 HH11 ARG A 9 13.599 3.900 -5.167 1.00 0.00 H new ATOM 0 HH12 ARG A 9 14.049 5.435 -5.916 1.00 0.00 H new ATOM 0 HH21 ARG A 9 12.015 4.911 -8.788 1.00 0.00 H new ATOM 0 HH22 ARG A 9 13.143 6.007 -7.981 1.00 0.00 H new ATOM 169 N ILE A 10 10.124 2.961 -1.515 1.00 0.00 N ATOM 170 CA ILE A 10 10.626 4.032 -0.671 1.00 0.00 C ATOM 171 C ILE A 10 11.906 3.568 0.026 1.00 0.00 C ATOM 172 O ILE A 10 11.994 2.425 0.473 1.00 0.00 O ATOM 173 CB ILE A 10 9.538 4.509 0.293 1.00 0.00 C ATOM 174 CG1 ILE A 10 8.594 5.499 -0.392 1.00 0.00 C ATOM 175 CG2 ILE A 10 10.152 5.090 1.568 1.00 0.00 C ATOM 176 CD1 ILE A 10 8.847 6.926 0.099 1.00 0.00 C ATOM 0 H ILE A 10 10.204 2.027 -1.112 1.00 0.00 H new ATOM 0 HA ILE A 10 10.888 4.902 -1.274 1.00 0.00 H new ATOM 0 HB ILE A 10 8.940 3.646 0.588 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.733 5.452 -1.472 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.560 5.219 -0.191 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.357 5.422 2.236 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.749 4.326 2.065 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.788 5.937 1.312 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.163 7.610 -0.403 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.683 6.975 1.176 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.875 7.211 -0.125 1.00 0.00 H new ATOM 188 N ARG A 11 12.866 4.478 0.098 1.00 0.00 N ATOM 189 CA ARG A 11 14.137 4.176 0.734 1.00 0.00 C ATOM 190 C ARG A 11 14.856 3.057 -0.022 1.00 0.00 C ATOM 191 O ARG A 11 15.533 2.229 0.586 1.00 0.00 O ATOM 192 CB ARG A 11 13.938 3.753 2.191 1.00 0.00 C ATOM 193 CG ARG A 11 13.869 4.973 3.112 1.00 0.00 C ATOM 194 CD ARG A 11 14.715 4.760 4.368 1.00 0.00 C ATOM 195 NE ARG A 11 16.028 5.426 4.214 1.00 0.00 N ATOM 196 CZ ARG A 11 16.847 5.731 5.243 1.00 0.00 C ATOM 197 NH1 ARG A 11 16.495 5.431 6.511 1.00 0.00 N ATOM 198 NH2 ARG A 11 17.997 6.327 4.990 1.00 0.00 N ATOM 0 H ARG A 11 12.789 5.425 -0.274 1.00 0.00 H new ATOM 0 HA ARG A 11 14.743 5.082 0.711 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.021 3.172 2.282 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.758 3.105 2.501 1.00 0.00 H new ATOM 0 HG2 ARG A 11 14.220 5.856 2.578 1.00 0.00 H new ATOM 0 HG3 ARG A 11 12.833 5.162 3.394 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.195 5.160 5.239 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.857 3.694 4.544 1.00 0.00 H new ATOM 0 HE ARG A 11 16.333 5.670 3.272 1.00 0.00 H new ATOM 0 HH11 ARG A 11 15.604 4.970 6.698 1.00 0.00 H new ATOM 0 HH12 ARG A 11 17.120 5.665 7.283 1.00 0.00 H new ATOM 0 HH21 ARG A 11 18.255 6.550 4.029 1.00 0.00 H new ATOM 0 HH22 ARG A 11 18.628 6.565 5.756 1.00 0.00 H new ATOM 212 N GLY A 12 14.684 3.067 -1.335 1.00 0.00 N ATOM 213 CA GLY A 12 15.308 2.063 -2.180 1.00 0.00 C ATOM 214 C GLY A 12 14.785 0.664 -1.846 1.00 0.00 C ATOM 215 O GLY A 12 15.391 -0.336 -2.227 1.00 0.00 O ATOM 0 H GLY A 12 14.121 3.755 -1.835 1.00 0.00 H new ATOM 0 HA2 GLY A 12 15.109 2.289 -3.228 1.00 0.00 H new ATOM 0 HA3 GLY A 12 16.390 2.092 -2.048 1.00 0.00 H new ATOM 218 N VAL A 13 13.665 0.639 -1.138 1.00 0.00 N ATOM 219 CA VAL A 13 13.054 -0.620 -0.749 1.00 0.00 C ATOM 220 C VAL A 13 11.573 -0.604 -1.132 1.00 0.00 C ATOM 221 O VAL A 13 11.000 0.460 -1.363 1.00 0.00 O ATOM 222 CB VAL A 13 13.283 -0.873 0.743 1.00 0.00 C ATOM 223 CG1 VAL A 13 13.105 -2.355 1.081 1.00 0.00 C ATOM 224 CG2 VAL A 13 14.661 -0.373 1.180 1.00 0.00 C ATOM 0 H VAL A 13 13.165 1.471 -0.824 1.00 0.00 H new ATOM 0 HA VAL A 13 13.518 -1.450 -1.282 1.00 0.00 H new ATOM 0 HB VAL A 13 12.532 -0.310 1.297 1.00 0.00 H new ATOM 0 HG11 VAL A 13 13.273 -2.508 2.147 1.00 0.00 H new ATOM 0 HG12 VAL A 13 12.093 -2.668 0.825 1.00 0.00 H new ATOM 0 HG13 VAL A 13 13.822 -2.947 0.512 1.00 0.00 H new ATOM 0 HG21 VAL A 13 14.797 -0.565 2.244 1.00 0.00 H new ATOM 0 HG22 VAL A 13 15.433 -0.895 0.615 1.00 0.00 H new ATOM 0 HG23 VAL A 13 14.736 0.698 0.992 1.00 0.00 H new ATOM 234 N LEU A 14 10.997 -1.795 -1.190 1.00 0.00 N ATOM 235 CA LEU A 14 9.594 -1.931 -1.542 1.00 0.00 C ATOM 236 C LEU A 14 8.781 -2.225 -0.279 1.00 0.00 C ATOM 237 O LEU A 14 9.008 -3.233 0.389 1.00 0.00 O ATOM 238 CB LEU A 14 9.417 -2.978 -2.644 1.00 0.00 C ATOM 239 CG LEU A 14 8.241 -2.755 -3.597 1.00 0.00 C ATOM 240 CD1 LEU A 14 7.485 -1.472 -3.246 1.00 0.00 C ATOM 241 CD2 LEU A 14 8.707 -2.766 -5.055 1.00 0.00 C ATOM 0 H LEU A 14 11.476 -2.675 -0.999 1.00 0.00 H new ATOM 0 HA LEU A 14 9.214 -0.997 -1.956 1.00 0.00 H new ATOM 0 HB2 LEU A 14 10.334 -3.016 -3.232 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.299 -3.955 -2.175 1.00 0.00 H new ATOM 0 HG LEU A 14 7.542 -3.583 -3.476 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.654 -1.338 -3.939 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.101 -1.543 -2.228 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.161 -0.620 -3.320 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.852 -2.605 -5.712 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.437 -1.972 -5.210 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.164 -3.729 -5.284 1.00 0.00 H new ATOM 253 N VAL A 15 7.852 -1.327 0.011 1.00 0.00 N ATOM 254 CA VAL A 15 7.005 -1.478 1.182 1.00 0.00 C ATOM 255 C VAL A 15 5.550 -1.638 0.736 1.00 0.00 C ATOM 256 O VAL A 15 5.118 -1.006 -0.226 1.00 0.00 O ATOM 257 CB VAL A 15 7.212 -0.297 2.133 1.00 0.00 C ATOM 258 CG1 VAL A 15 6.981 -0.716 3.586 1.00 0.00 C ATOM 259 CG2 VAL A 15 8.603 0.315 1.953 1.00 0.00 C ATOM 0 H VAL A 15 7.667 -0.492 -0.545 1.00 0.00 H new ATOM 0 HA VAL A 15 7.276 -2.376 1.737 1.00 0.00 H new ATOM 0 HB VAL A 15 6.475 0.467 1.884 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.135 0.142 4.241 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.961 -1.083 3.701 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.683 -1.506 3.853 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.724 1.152 2.641 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.362 -0.439 2.162 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.715 0.668 0.928 1.00 0.00 H new ATOM 269 N ARG A 16 4.834 -2.488 1.458 1.00 0.00 N ATOM 270 CA ARG A 16 3.437 -2.740 1.149 1.00 0.00 C ATOM 271 C ARG A 16 2.533 -1.931 2.082 1.00 0.00 C ATOM 272 O ARG A 16 2.892 -1.673 3.230 1.00 0.00 O ATOM 273 CB ARG A 16 3.101 -4.226 1.288 1.00 0.00 C ATOM 274 CG ARG A 16 4.326 -5.094 0.993 1.00 0.00 C ATOM 275 CD ARG A 16 3.924 -6.555 0.777 1.00 0.00 C ATOM 276 NE ARG A 16 4.004 -7.296 2.056 1.00 0.00 N ATOM 277 CZ ARG A 16 3.322 -8.432 2.316 1.00 0.00 C ATOM 278 NH1 ARG A 16 2.503 -8.967 1.387 1.00 0.00 N ATOM 279 NH2 ARG A 16 3.469 -9.011 3.493 1.00 0.00 N ATOM 0 H ARG A 16 5.195 -3.011 2.256 1.00 0.00 H new ATOM 0 HA ARG A 16 3.266 -2.436 0.116 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.742 -4.429 2.297 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.293 -4.486 0.604 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.837 -4.719 0.106 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.032 -5.026 1.821 1.00 0.00 H new ATOM 0 HD2 ARG A 16 2.910 -6.607 0.380 1.00 0.00 H new ATOM 0 HD3 ARG A 16 4.580 -7.016 0.038 1.00 0.00 H new ATOM 0 HE ARG A 16 4.612 -6.925 2.786 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.395 -8.513 0.480 1.00 0.00 H new ATOM 0 HH12 ARG A 16 1.992 -9.825 1.592 1.00 0.00 H new ATOM 0 HH21 ARG A 16 4.090 -8.600 4.190 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.961 -9.870 3.706 1.00 0.00 H new ATOM 293 N TYR A 17 1.377 -1.554 1.554 1.00 0.00 N ATOM 294 CA TYR A 17 0.419 -0.780 2.325 1.00 0.00 C ATOM 295 C TYR A 17 -1.013 -1.076 1.875 1.00 0.00 C ATOM 296 O TYR A 17 -1.224 -1.760 0.875 1.00 0.00 O ATOM 297 CB TYR A 17 0.738 0.689 2.041 1.00 0.00 C ATOM 298 CG TYR A 17 0.479 1.113 0.594 1.00 0.00 C ATOM 299 CD1 TYR A 17 1.343 0.716 -0.407 1.00 0.00 C ATOM 300 CD2 TYR A 17 -0.618 1.893 0.289 1.00 0.00 C ATOM 301 CE1 TYR A 17 1.099 1.115 -1.769 1.00 0.00 C ATOM 302 CE2 TYR A 17 -0.862 2.292 -1.073 1.00 0.00 C ATOM 303 CZ TYR A 17 0.009 1.883 -2.034 1.00 0.00 C ATOM 304 OH TYR A 17 -0.221 2.261 -3.321 1.00 0.00 O ATOM 0 H TYR A 17 1.083 -1.770 0.602 1.00 0.00 H new ATOM 0 HA TYR A 17 0.490 -1.025 3.385 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.141 1.315 2.705 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.784 0.876 2.282 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.202 0.106 -0.169 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.294 2.204 1.072 1.00 0.00 H new ATOM 0 HE1 TYR A 17 1.767 0.811 -2.562 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.717 2.902 -1.325 1.00 0.00 H new ATOM 0 HH TYR A 17 -1.035 2.805 -3.362 1.00 0.00 H new ATOM 314 N ARG A 18 -1.959 -0.544 2.635 1.00 0.00 N ATOM 315 CA ARG A 18 -3.365 -0.742 2.327 1.00 0.00 C ATOM 316 C ARG A 18 -4.117 0.589 2.398 1.00 0.00 C ATOM 317 O ARG A 18 -3.925 1.365 3.333 1.00 0.00 O ATOM 318 CB ARG A 18 -4.007 -1.735 3.298 1.00 0.00 C ATOM 319 CG ARG A 18 -3.225 -3.049 3.336 1.00 0.00 C ATOM 320 CD ARG A 18 -3.889 -4.057 4.276 1.00 0.00 C ATOM 321 NE ARG A 18 -5.020 -3.417 4.985 1.00 0.00 N ATOM 322 CZ ARG A 18 -4.893 -2.696 6.119 1.00 0.00 C ATOM 323 NH1 ARG A 18 -3.680 -2.516 6.683 1.00 0.00 N ATOM 324 NH2 ARG A 18 -5.972 -2.170 6.668 1.00 0.00 N ATOM 0 H ARG A 18 -1.779 0.024 3.463 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.429 -1.146 1.317 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.043 -1.300 4.297 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.037 -1.929 2.997 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.164 -3.469 2.332 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.203 -2.859 3.665 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.244 -4.917 3.708 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.161 -4.429 4.997 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.955 -3.528 4.592 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.851 -2.926 6.252 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.592 -1.970 7.540 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.885 -2.311 6.235 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.893 -1.623 7.525 1.00 0.00 H new ATOM 338 N ARG A 19 -4.957 0.812 1.398 1.00 0.00 N ATOM 339 CA ARG A 19 -5.738 2.035 1.336 1.00 0.00 C ATOM 340 C ARG A 19 -7.228 1.708 1.222 1.00 0.00 C ATOM 341 O ARG A 19 -7.596 0.598 0.841 1.00 0.00 O ATOM 342 CB ARG A 19 -5.319 2.896 0.142 1.00 0.00 C ATOM 343 CG ARG A 19 -3.975 3.580 0.404 1.00 0.00 C ATOM 344 CD ARG A 19 -3.902 4.934 -0.305 1.00 0.00 C ATOM 345 NE ARG A 19 -4.874 5.874 0.298 1.00 0.00 N ATOM 346 CZ ARG A 19 -4.761 7.218 0.242 1.00 0.00 C ATOM 347 NH1 ARG A 19 -3.716 7.792 -0.392 1.00 0.00 N ATOM 348 NH2 ARG A 19 -5.688 7.962 0.816 1.00 0.00 N ATOM 0 H ARG A 19 -5.114 0.166 0.624 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.554 2.593 2.254 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.247 2.275 -0.751 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -6.082 3.649 -0.054 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.836 3.719 1.476 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.163 2.940 0.058 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.894 5.341 -0.227 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.114 4.810 -1.367 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.679 5.482 0.786 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.005 7.209 -0.833 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.638 8.808 -0.430 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.474 7.520 1.292 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.618 8.979 0.783 1.00 0.00 H new ATOM 362 N CYS A 20 -8.045 2.695 1.559 1.00 0.00 N ATOM 363 CA CYS A 20 -9.487 2.526 1.500 1.00 0.00 C ATOM 364 C CYS A 20 -10.055 3.580 0.547 1.00 0.00 C ATOM 365 O CYS A 20 -9.439 4.621 0.328 1.00 0.00 O ATOM 366 CB CYS A 20 -10.124 2.610 2.888 1.00 0.00 C ATOM 367 SG CYS A 20 -9.587 1.311 4.059 1.00 0.00 S ATOM 0 H CYS A 20 -7.736 3.615 1.874 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.724 1.531 1.124 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.895 3.585 3.319 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -11.207 2.556 2.779 1.00 0.00 H new ATOM 372 N TRP A 21 -11.224 3.272 0.005 1.00 0.00 N ATOM 373 CA TRP A 21 -11.882 4.179 -0.920 1.00 0.00 C ATOM 374 C TRP A 21 -12.321 5.417 -0.136 1.00 0.00 C ATOM 375 O TRP A 21 -12.128 5.501 1.075 1.00 0.00 O ATOM 376 CB TRP A 21 -13.041 3.485 -1.639 1.00 0.00 C ATOM 377 CG TRP A 21 -14.410 3.744 -1.007 1.00 0.00 C ATOM 378 CD1 TRP A 21 -15.568 4.009 -1.627 1.00 0.00 C ATOM 379 CD2 TRP A 21 -14.719 3.753 0.403 1.00 0.00 C ATOM 380 NE1 TRP A 21 -16.596 4.187 -0.725 1.00 0.00 N ATOM 381 CE2 TRP A 21 -16.064 4.027 0.549 1.00 0.00 C ATOM 382 CE3 TRP A 21 -13.889 3.537 1.517 1.00 0.00 C ATOM 383 CZ2 TRP A 21 -16.698 4.110 1.795 1.00 0.00 C ATOM 384 CZ3 TRP A 21 -14.538 3.624 2.755 1.00 0.00 C ATOM 385 CH2 TRP A 21 -15.891 3.898 2.919 1.00 0.00 C ATOM 386 OXT TRP A 21 -12.876 6.351 -0.708 1.00 0.00 O ATOM 0 H TRP A 21 -11.732 2.407 0.189 1.00 0.00 H new ATOM 0 HA TRP A 21 -11.196 4.490 -1.708 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -13.063 3.818 -2.677 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -12.856 2.411 -1.652 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -15.682 4.075 -2.699 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -17.568 4.397 -0.951 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -12.835 3.321 1.425 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -17.752 4.326 1.884 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -13.946 3.467 3.645 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -16.318 3.947 3.910 1.00 0.00 H new TER 397 TRP A 21