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+ -146:sc= -1.1 (180deg=-3.2!) USER MOD Single : A 5 TYR OH : rot 180:sc= -1.78! USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= -0.974 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -16.671 2.298 -1.409 1.00 0.00 N ATOM 2 CA ARG A 1 -15.285 2.276 -0.973 1.00 0.00 C ATOM 3 C ARG A 1 -14.979 0.967 -0.243 1.00 0.00 C ATOM 4 O ARG A 1 -15.836 0.425 0.453 1.00 0.00 O ATOM 5 CB ARG A 1 -14.982 3.453 -0.043 1.00 0.00 C ATOM 6 CG ARG A 1 -15.076 4.783 -0.794 1.00 0.00 C ATOM 7 CD ARG A 1 -16.525 5.268 -0.869 1.00 0.00 C ATOM 8 NE ARG A 1 -16.561 6.698 -1.248 1.00 0.00 N ATOM 9 CZ ARG A 1 -17.693 7.428 -1.343 1.00 0.00 C ATOM 10 NH1 ARG A 1 -18.894 6.867 -1.087 1.00 0.00 N ATOM 11 NH2 ARG A 1 -17.608 8.699 -1.690 1.00 0.00 N ATOM 0 H1 ARG A 1 -16.743 2.809 -2.312 1.00 0.00 H new ATOM 0 H2 ARG A 1 -17.011 1.323 -1.535 1.00 0.00 H new ATOM 0 H3 ARG A 1 -17.253 2.777 -0.693 1.00 0.00 H new ATOM 0 HA ARG A 1 -14.657 2.357 -1.860 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -15.683 3.452 0.791 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -13.984 3.340 0.380 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -14.463 5.532 -0.293 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -14.675 4.666 -1.801 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -17.078 4.676 -1.598 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -17.015 5.126 0.094 1.00 0.00 H new ATOM 0 HE ARG A 1 -15.675 7.161 -1.450 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -18.951 5.884 -0.819 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -19.744 7.426 -1.161 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -16.697 9.115 -1.882 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -18.453 9.264 -1.766 1.00 0.00 H new ATOM 27 N TRP A 2 -13.754 0.496 -0.428 1.00 0.00 N ATOM 28 CA TRP A 2 -13.324 -0.740 0.204 1.00 0.00 C ATOM 29 C TRP A 2 -11.817 -0.645 0.451 1.00 0.00 C ATOM 30 O TRP A 2 -11.162 0.277 -0.032 1.00 0.00 O ATOM 31 CB TRP A 2 -13.717 -1.953 -0.641 1.00 0.00 C ATOM 32 CG TRP A 2 -13.023 -2.013 -2.003 1.00 0.00 C ATOM 33 CD1 TRP A 2 -12.046 -2.842 -2.396 1.00 0.00 C ATOM 34 CD2 TRP A 2 -13.295 -1.173 -3.145 1.00 0.00 C ATOM 35 NE1 TRP A 2 -11.670 -2.599 -3.701 1.00 0.00 N ATOM 36 CE2 TRP A 2 -12.454 -1.551 -4.171 1.00 0.00 C ATOM 37 CE3 TRP A 2 -14.222 -0.128 -3.305 1.00 0.00 C ATOM 38 CZ2 TRP A 2 -12.455 -0.937 -5.429 1.00 0.00 C ATOM 39 CZ3 TRP A 2 -14.210 0.476 -4.568 1.00 0.00 C ATOM 40 CH2 TRP A 2 -13.370 0.107 -5.611 1.00 0.00 C ATOM 0 H TRP A 2 -13.046 0.948 -1.006 1.00 0.00 H new ATOM 0 HA TRP A 2 -13.825 -0.879 1.162 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -13.483 -2.861 -0.085 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -14.796 -1.942 -0.795 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -11.608 -3.605 -1.769 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -10.950 -3.096 -4.225 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -14.890 0.184 -2.516 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -11.786 -1.252 -6.217 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -14.903 1.286 -4.744 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -13.422 0.623 -6.558 1.00 0.00 H new ATOM 51 N CYS A 3 -11.312 -1.612 1.203 1.00 0.00 N ATOM 52 CA CYS A 3 -9.894 -1.649 1.520 1.00 0.00 C ATOM 53 C CYS A 3 -9.180 -2.456 0.434 1.00 0.00 C ATOM 54 O CYS A 3 -9.768 -3.357 -0.163 1.00 0.00 O ATOM 55 CB CYS A 3 -9.641 -2.222 2.916 1.00 0.00 C ATOM 56 SG CYS A 3 -10.322 -1.224 4.290 1.00 0.00 S ATOM 0 H CYS A 3 -11.859 -2.375 1.602 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.496 -0.634 1.538 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.069 -3.223 2.966 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -8.566 -2.328 3.061 1.00 0.00 H new ATOM 61 N VAL A 4 -7.922 -2.105 0.210 1.00 0.00 N ATOM 62 CA VAL A 4 -7.122 -2.785 -0.794 1.00 0.00 C ATOM 63 C VAL A 4 -5.650 -2.743 -0.381 1.00 0.00 C ATOM 64 O VAL A 4 -5.254 -1.911 0.434 1.00 0.00 O ATOM 65 CB VAL A 4 -7.374 -2.168 -2.171 1.00 0.00 C ATOM 66 CG1 VAL A 4 -8.847 -2.293 -2.566 1.00 0.00 C ATOM 67 CG2 VAL A 4 -6.919 -0.708 -2.209 1.00 0.00 C ATOM 0 H VAL A 4 -7.437 -1.358 0.707 1.00 0.00 H new ATOM 0 HA VAL A 4 -7.410 -3.834 -0.865 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.783 -2.722 -2.900 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.999 -1.847 -3.549 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -9.127 -3.346 -2.598 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -9.466 -1.775 -1.833 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -7.109 -0.293 -3.199 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.471 -0.135 -1.463 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -5.852 -0.654 -1.992 1.00 0.00 H new ATOM 77 N TYR A 5 -4.879 -3.650 -0.962 1.00 0.00 N ATOM 78 CA TYR A 5 -3.459 -3.727 -0.664 1.00 0.00 C ATOM 79 C TYR A 5 -2.621 -3.310 -1.874 1.00 0.00 C ATOM 80 O TYR A 5 -2.897 -3.727 -2.998 1.00 0.00 O ATOM 81 CB TYR A 5 -3.174 -5.196 -0.343 1.00 0.00 C ATOM 82 CG TYR A 5 -3.552 -5.607 1.081 1.00 0.00 C ATOM 83 CD1 TYR A 5 -4.794 -5.278 1.587 1.00 0.00 C ATOM 84 CD2 TYR A 5 -2.653 -6.306 1.860 1.00 0.00 C ATOM 85 CE1 TYR A 5 -5.150 -5.665 2.927 1.00 0.00 C ATOM 86 CE2 TYR A 5 -3.009 -6.693 3.200 1.00 0.00 C ATOM 87 CZ TYR A 5 -4.240 -6.353 3.668 1.00 0.00 C ATOM 88 OH TYR A 5 -4.577 -6.719 4.934 1.00 0.00 O ATOM 0 H TYR A 5 -5.211 -4.338 -1.638 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.204 -3.062 0.161 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.719 -5.824 -1.048 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.113 -5.391 -0.497 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.498 -4.731 0.978 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.682 -6.563 1.464 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.118 -5.415 3.335 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.314 -7.241 3.820 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.831 -7.205 5.344 1.00 0.00 H new ATOM 98 N ALA A 6 -1.615 -2.492 -1.604 1.00 0.00 N ATOM 99 CA ALA A 6 -0.735 -2.013 -2.657 1.00 0.00 C ATOM 100 C ALA A 6 0.657 -1.756 -2.076 1.00 0.00 C ATOM 101 O ALA A 6 0.812 -1.624 -0.863 1.00 0.00 O ATOM 102 CB ALA A 6 -1.339 -0.763 -3.298 1.00 0.00 C ATOM 0 H ALA A 6 -1.389 -2.148 -0.671 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.631 -2.763 -3.441 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.679 -0.404 -4.088 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.313 -1.006 -3.722 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.456 0.013 -2.542 1.00 0.00 H new ATOM 108 N TYR A 7 1.633 -1.693 -2.969 1.00 0.00 N ATOM 109 CA TYR A 7 3.007 -1.454 -2.559 1.00 0.00 C ATOM 110 C TYR A 7 3.533 -0.142 -3.146 1.00 0.00 C ATOM 111 O TYR A 7 3.001 0.357 -4.136 1.00 0.00 O ATOM 112 CB TYR A 7 3.824 -2.616 -3.126 1.00 0.00 C ATOM 113 CG TYR A 7 3.168 -3.986 -2.943 1.00 0.00 C ATOM 114 CD1 TYR A 7 3.259 -4.638 -1.729 1.00 0.00 C ATOM 115 CD2 TYR A 7 2.485 -4.570 -3.990 1.00 0.00 C ATOM 116 CE1 TYR A 7 2.641 -5.927 -1.557 1.00 0.00 C ATOM 117 CE2 TYR A 7 1.867 -5.859 -3.817 1.00 0.00 C ATOM 118 CZ TYR A 7 1.976 -6.474 -2.609 1.00 0.00 C ATOM 119 OH TYR A 7 1.392 -7.692 -2.446 1.00 0.00 O ATOM 0 H TYR A 7 1.500 -1.803 -3.974 1.00 0.00 H new ATOM 0 HA TYR A 7 3.078 -1.384 -1.474 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.992 -2.444 -4.189 1.00 0.00 H new ATOM 0 HB3 TYR A 7 4.803 -2.626 -2.647 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.793 -4.181 -0.909 1.00 0.00 H new ATOM 0 HD2 TYR A 7 2.414 -4.060 -4.939 1.00 0.00 H new ATOM 0 HE1 TYR A 7 2.704 -6.448 -0.613 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.329 -6.327 -4.628 1.00 0.00 H new ATOM 0 HH TYR A 7 0.952 -7.958 -3.280 1.00 0.00 H new ATOM 129 N VAL A 8 4.573 0.378 -2.510 1.00 0.00 N ATOM 130 CA VAL A 8 5.177 1.622 -2.956 1.00 0.00 C ATOM 131 C VAL A 8 6.696 1.530 -2.800 1.00 0.00 C ATOM 132 O VAL A 8 7.197 0.704 -2.038 1.00 0.00 O ATOM 133 CB VAL A 8 4.568 2.802 -2.197 1.00 0.00 C ATOM 134 CG1 VAL A 8 4.211 2.405 -0.763 1.00 0.00 C ATOM 135 CG2 VAL A 8 5.507 4.009 -2.214 1.00 0.00 C ATOM 0 H VAL A 8 5.012 -0.040 -1.690 1.00 0.00 H new ATOM 0 HA VAL A 8 4.968 1.791 -4.012 1.00 0.00 H new ATOM 0 HB VAL A 8 3.647 3.088 -2.705 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.780 3.262 -0.245 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.488 1.590 -0.781 1.00 0.00 H new ATOM 0 HG13 VAL A 8 5.111 2.080 -0.241 1.00 0.00 H new ATOM 0 HG21 VAL A 8 5.049 4.834 -1.667 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.452 3.741 -1.742 1.00 0.00 H new ATOM 0 HG23 VAL A 8 5.689 4.314 -3.245 1.00 0.00 H new ATOM 145 N ARG A 9 7.388 2.391 -3.532 1.00 0.00 N ATOM 146 CA ARG A 9 8.840 2.418 -3.484 1.00 0.00 C ATOM 147 C ARG A 9 9.319 3.497 -2.511 1.00 0.00 C ATOM 148 O ARG A 9 9.209 4.688 -2.796 1.00 0.00 O ATOM 149 CB ARG A 9 9.432 2.690 -4.869 1.00 0.00 C ATOM 150 CG ARG A 9 10.767 3.429 -4.758 1.00 0.00 C ATOM 151 CD ARG A 9 11.639 3.173 -5.989 1.00 0.00 C ATOM 152 NE ARG A 9 11.052 3.841 -7.173 1.00 0.00 N ATOM 153 CZ ARG A 9 11.078 5.174 -7.379 1.00 0.00 C ATOM 154 NH1 ARG A 9 11.663 5.996 -6.481 1.00 0.00 N ATOM 155 NH2 ARG A 9 10.523 5.663 -8.473 1.00 0.00 N ATOM 0 H ARG A 9 6.970 3.075 -4.162 1.00 0.00 H new ATOM 0 HA ARG A 9 9.179 1.440 -3.142 1.00 0.00 H new ATOM 0 HB2 ARG A 9 9.576 1.748 -5.398 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.732 3.283 -5.458 1.00 0.00 H new ATOM 0 HG2 ARG A 9 10.587 4.499 -4.652 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.294 3.104 -3.861 1.00 0.00 H new ATOM 0 HD2 ARG A 9 12.648 3.546 -5.814 1.00 0.00 H new ATOM 0 HD3 ARG A 9 11.722 2.101 -6.170 1.00 0.00 H new ATOM 0 HE ARG A 9 10.600 3.257 -7.877 1.00 0.00 H new ATOM 0 HH11 ARG A 9 12.090 5.610 -5.639 1.00 0.00 H new ATOM 0 HH12 ARG A 9 11.678 7.003 -6.645 1.00 0.00 H new ATOM 0 HH21 ARG A 9 10.084 5.035 -9.146 1.00 0.00 H new ATOM 0 HH22 ARG A 9 10.534 6.668 -8.645 1.00 0.00 H new ATOM 169 N ILE A 10 9.840 3.041 -1.381 1.00 0.00 N ATOM 170 CA ILE A 10 10.336 3.952 -0.364 1.00 0.00 C ATOM 171 C ILE A 10 11.717 3.488 0.101 1.00 0.00 C ATOM 172 O ILE A 10 11.909 2.313 0.410 1.00 0.00 O ATOM 173 CB ILE A 10 9.320 4.093 0.771 1.00 0.00 C ATOM 174 CG1 ILE A 10 8.134 4.959 0.341 1.00 0.00 C ATOM 175 CG2 ILE A 10 9.987 4.623 2.041 1.00 0.00 C ATOM 176 CD1 ILE A 10 8.158 6.313 1.052 1.00 0.00 C ATOM 0 H ILE A 10 9.929 2.052 -1.148 1.00 0.00 H new ATOM 0 HA ILE A 10 10.458 4.953 -0.777 1.00 0.00 H new ATOM 0 HB ILE A 10 8.928 3.103 1.003 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.162 5.110 -0.738 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.201 4.442 0.566 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.243 4.714 2.832 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.769 3.933 2.356 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.425 5.601 1.841 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.305 6.909 0.729 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.106 6.159 2.130 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.081 6.837 0.805 1.00 0.00 H new ATOM 188 N ARG A 11 12.644 4.434 0.135 1.00 0.00 N ATOM 189 CA ARG A 11 14.002 4.136 0.558 1.00 0.00 C ATOM 190 C ARG A 11 14.640 3.115 -0.387 1.00 0.00 C ATOM 191 O ARG A 11 15.391 2.245 0.050 1.00 0.00 O ATOM 192 CB ARG A 11 14.027 3.585 1.985 1.00 0.00 C ATOM 193 CG ARG A 11 13.818 4.703 3.008 1.00 0.00 C ATOM 194 CD ARG A 11 13.864 4.156 4.436 1.00 0.00 C ATOM 195 NE ARG A 11 15.265 3.894 4.832 1.00 0.00 N ATOM 196 CZ ARG A 11 15.652 3.587 6.089 1.00 0.00 C ATOM 197 NH1 ARG A 11 14.743 3.502 7.084 1.00 0.00 N ATOM 198 NH2 ARG A 11 16.931 3.373 6.331 1.00 0.00 N ATOM 0 H ARG A 11 12.482 5.407 -0.123 1.00 0.00 H new ATOM 0 HA ARG A 11 14.569 5.066 0.531 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.249 2.831 2.101 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.980 3.090 2.171 1.00 0.00 H new ATOM 0 HG2 ARG A 11 14.587 5.465 2.882 1.00 0.00 H new ATOM 0 HG3 ARG A 11 12.858 5.188 2.831 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.411 4.871 5.123 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.281 3.237 4.501 1.00 0.00 H new ATOM 0 HE ARG A 11 15.984 3.949 4.110 1.00 0.00 H new ATOM 0 HH11 ARG A 11 13.756 3.670 6.889 1.00 0.00 H new ATOM 0 HH12 ARG A 11 15.043 3.270 8.031 1.00 0.00 H new ATOM 0 HH21 ARG A 11 17.611 3.440 5.574 1.00 0.00 H new ATOM 0 HH22 ARG A 11 17.239 3.140 7.275 1.00 0.00 H new ATOM 212 N GLY A 12 14.316 3.256 -1.664 1.00 0.00 N ATOM 213 CA GLY A 12 14.848 2.357 -2.674 1.00 0.00 C ATOM 214 C GLY A 12 14.405 0.916 -2.414 1.00 0.00 C ATOM 215 O GLY A 12 14.988 -0.024 -2.952 1.00 0.00 O ATOM 0 H GLY A 12 13.692 3.979 -2.022 1.00 0.00 H new ATOM 0 HA2 GLY A 12 14.510 2.673 -3.661 1.00 0.00 H new ATOM 0 HA3 GLY A 12 15.937 2.412 -2.677 1.00 0.00 H new ATOM 218 N VAL A 13 13.377 0.787 -1.589 1.00 0.00 N ATOM 219 CA VAL A 13 12.848 -0.524 -1.250 1.00 0.00 C ATOM 220 C VAL A 13 11.341 -0.545 -1.514 1.00 0.00 C ATOM 221 O VAL A 13 10.704 0.505 -1.578 1.00 0.00 O ATOM 222 CB VAL A 13 13.207 -0.875 0.195 1.00 0.00 C ATOM 223 CG1 VAL A 13 13.114 -2.384 0.431 1.00 0.00 C ATOM 224 CG2 VAL A 13 14.596 -0.348 0.559 1.00 0.00 C ATOM 0 H VAL A 13 12.896 1.569 -1.145 1.00 0.00 H new ATOM 0 HA VAL A 13 13.299 -1.292 -1.879 1.00 0.00 H new ATOM 0 HB VAL A 13 12.483 -0.388 0.848 1.00 0.00 H new ATOM 0 HG11 VAL A 13 13.374 -2.607 1.466 1.00 0.00 H new ATOM 0 HG12 VAL A 13 12.097 -2.721 0.232 1.00 0.00 H new ATOM 0 HG13 VAL A 13 13.805 -2.900 -0.236 1.00 0.00 H new ATOM 0 HG21 VAL A 13 14.826 -0.611 1.591 1.00 0.00 H new ATOM 0 HG22 VAL A 13 15.339 -0.793 -0.103 1.00 0.00 H new ATOM 0 HG23 VAL A 13 14.614 0.736 0.448 1.00 0.00 H new ATOM 234 N LEU A 14 10.816 -1.752 -1.662 1.00 0.00 N ATOM 235 CA LEU A 14 9.396 -1.924 -1.918 1.00 0.00 C ATOM 236 C LEU A 14 8.677 -2.225 -0.601 1.00 0.00 C ATOM 237 O LEU A 14 8.884 -3.281 -0.004 1.00 0.00 O ATOM 238 CB LEU A 14 9.170 -2.984 -2.998 1.00 0.00 C ATOM 239 CG LEU A 14 7.875 -2.856 -3.802 1.00 0.00 C ATOM 240 CD1 LEU A 14 7.069 -1.636 -3.354 1.00 0.00 C ATOM 241 CD2 LEU A 14 8.163 -2.832 -5.305 1.00 0.00 C ATOM 0 H LEU A 14 11.348 -2.621 -1.610 1.00 0.00 H new ATOM 0 HA LEU A 14 8.967 -1.003 -2.313 1.00 0.00 H new ATOM 0 HB2 LEU A 14 10.010 -2.952 -3.692 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.185 -3.966 -2.525 1.00 0.00 H new ATOM 0 HG LEU A 14 7.263 -3.736 -3.605 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.154 -1.569 -3.942 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.816 -1.735 -2.298 1.00 0.00 H new ATOM 0 HD13 LEU A 14 7.662 -0.734 -3.502 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.226 -2.740 -5.854 1.00 0.00 H new ATOM 0 HD22 LEU A 14 8.805 -1.983 -5.539 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.664 -3.756 -5.594 1.00 0.00 H new ATOM 253 N VAL A 15 7.848 -1.279 -0.186 1.00 0.00 N ATOM 254 CA VAL A 15 7.098 -1.430 1.049 1.00 0.00 C ATOM 255 C VAL A 15 5.630 -1.706 0.719 1.00 0.00 C ATOM 256 O VAL A 15 5.108 -1.203 -0.275 1.00 0.00 O ATOM 257 CB VAL A 15 7.290 -0.195 1.932 1.00 0.00 C ATOM 258 CG1 VAL A 15 7.176 -0.558 3.414 1.00 0.00 C ATOM 259 CG2 VAL A 15 8.626 0.488 1.636 1.00 0.00 C ATOM 0 H VAL A 15 7.679 -0.405 -0.683 1.00 0.00 H new ATOM 0 HA VAL A 15 7.469 -2.282 1.619 1.00 0.00 H new ATOM 0 HB VAL A 15 6.494 0.512 1.698 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.316 0.337 4.020 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.190 -0.978 3.611 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.941 -1.292 3.669 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.737 1.363 2.277 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.442 -0.209 1.828 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.653 0.798 0.591 1.00 0.00 H new ATOM 269 N ARG A 16 5.004 -2.505 1.571 1.00 0.00 N ATOM 270 CA ARG A 16 3.607 -2.854 1.382 1.00 0.00 C ATOM 271 C ARG A 16 2.718 -1.991 2.281 1.00 0.00 C ATOM 272 O ARG A 16 3.104 -1.649 3.397 1.00 0.00 O ATOM 273 CB ARG A 16 3.360 -4.330 1.699 1.00 0.00 C ATOM 274 CG ARG A 16 4.608 -5.168 1.413 1.00 0.00 C ATOM 275 CD ARG A 16 4.262 -6.657 1.332 1.00 0.00 C ATOM 276 NE ARG A 16 4.768 -7.225 0.063 1.00 0.00 N ATOM 277 CZ ARG A 16 4.393 -8.424 -0.432 1.00 0.00 C ATOM 278 NH1 ARG A 16 3.504 -9.192 0.233 1.00 0.00 N ATOM 279 NH2 ARG A 16 4.909 -8.834 -1.575 1.00 0.00 N ATOM 0 H ARG A 16 5.440 -2.921 2.394 1.00 0.00 H new ATOM 0 HA ARG A 16 3.359 -2.672 0.336 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.077 -4.438 2.746 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.525 -4.699 1.103 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.061 -4.845 0.476 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.347 -5.005 2.197 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.700 -7.187 2.178 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.182 -6.792 1.396 1.00 0.00 H new ATOM 0 HE ARG A 16 5.442 -6.677 -0.471 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.110 -8.868 1.116 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.226 -10.096 -0.148 1.00 0.00 H new ATOM 0 HH21 ARG A 16 5.581 -8.248 -2.071 1.00 0.00 H new ATOM 0 HH22 ARG A 16 4.636 -9.737 -1.963 1.00 0.00 H new ATOM 293 N TYR A 17 1.544 -1.665 1.760 1.00 0.00 N ATOM 294 CA TYR A 17 0.598 -0.849 2.501 1.00 0.00 C ATOM 295 C TYR A 17 -0.842 -1.192 2.115 1.00 0.00 C ATOM 296 O TYR A 17 -1.091 -1.705 1.025 1.00 0.00 O ATOM 297 CB TYR A 17 0.888 0.600 2.103 1.00 0.00 C ATOM 298 CG TYR A 17 0.429 0.961 0.689 1.00 0.00 C ATOM 299 CD1 TYR A 17 -0.854 1.424 0.477 1.00 0.00 C ATOM 300 CD2 TYR A 17 1.297 0.822 -0.375 1.00 0.00 C ATOM 301 CE1 TYR A 17 -1.285 1.764 -0.854 1.00 0.00 C ATOM 302 CE2 TYR A 17 0.865 1.161 -1.706 1.00 0.00 C ATOM 303 CZ TYR A 17 -0.405 1.615 -1.880 1.00 0.00 C ATOM 304 OH TYR A 17 -0.813 1.936 -3.137 1.00 0.00 O ATOM 0 H TYR A 17 1.227 -1.951 0.834 1.00 0.00 H new ATOM 0 HA TYR A 17 0.703 -1.018 3.573 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.399 1.266 2.814 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.960 0.780 2.183 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.534 1.531 1.309 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.301 0.459 -0.209 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.285 2.129 -1.034 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.534 1.057 -2.547 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.080 1.781 -3.769 1.00 0.00 H new ATOM 314 N ARG A 18 -1.753 -0.896 3.030 1.00 0.00 N ATOM 315 CA ARG A 18 -3.162 -1.167 2.799 1.00 0.00 C ATOM 316 C ARG A 18 -3.995 0.089 3.064 1.00 0.00 C ATOM 317 O ARG A 18 -3.894 0.691 4.132 1.00 0.00 O ATOM 318 CB ARG A 18 -3.660 -2.300 3.700 1.00 0.00 C ATOM 319 CG ARG A 18 -2.702 -3.492 3.661 1.00 0.00 C ATOM 320 CD ARG A 18 -2.452 -4.041 5.067 1.00 0.00 C ATOM 321 NE ARG A 18 -3.732 -4.458 5.683 1.00 0.00 N ATOM 322 CZ ARG A 18 -3.854 -4.891 6.955 1.00 0.00 C ATOM 323 NH1 ARG A 18 -2.773 -4.968 7.760 1.00 0.00 N ATOM 324 NH2 ARG A 18 -5.047 -5.239 7.402 1.00 0.00 N ATOM 0 H ARG A 18 -1.543 -0.471 3.933 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.275 -1.469 1.758 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.756 -1.940 4.724 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.653 -2.616 3.379 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.118 -4.277 3.029 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.756 -3.189 3.212 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.769 -4.889 5.019 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -1.973 -3.280 5.683 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.575 -4.415 5.110 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -1.855 -4.698 7.408 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.875 -5.296 8.720 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.859 -5.178 6.788 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.156 -5.568 8.361 1.00 0.00 H new ATOM 338 N ARG A 19 -4.799 0.446 2.074 1.00 0.00 N ATOM 339 CA ARG A 19 -5.649 1.619 2.186 1.00 0.00 C ATOM 340 C ARG A 19 -7.039 1.324 1.619 1.00 0.00 C ATOM 341 O ARG A 19 -7.207 0.394 0.832 1.00 0.00 O ATOM 342 CB ARG A 19 -5.044 2.811 1.441 1.00 0.00 C ATOM 343 CG ARG A 19 -3.828 3.365 2.187 1.00 0.00 C ATOM 344 CD ARG A 19 -3.711 4.878 1.997 1.00 0.00 C ATOM 345 NE ARG A 19 -4.872 5.558 2.612 1.00 0.00 N ATOM 346 CZ ARG A 19 -4.861 6.838 3.040 1.00 0.00 C ATOM 347 NH1 ARG A 19 -3.746 7.590 2.923 1.00 0.00 N ATOM 348 NH2 ARG A 19 -5.957 7.344 3.575 1.00 0.00 N ATOM 0 H ARG A 19 -4.880 -0.057 1.190 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.730 1.869 3.244 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.751 2.506 0.437 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.794 3.594 1.330 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.912 3.134 3.249 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.922 2.878 1.825 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.787 5.239 2.449 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.661 5.116 0.935 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.736 5.026 2.719 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.903 7.192 2.509 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.746 8.557 3.249 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.795 6.769 3.660 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.965 8.310 3.903 1.00 0.00 H new ATOM 362 N CYS A 20 -7.999 2.134 2.040 1.00 0.00 N ATOM 363 CA CYS A 20 -9.369 1.972 1.584 1.00 0.00 C ATOM 364 C CYS A 20 -9.826 3.290 0.957 1.00 0.00 C ATOM 365 O CYS A 20 -9.646 4.356 1.543 1.00 0.00 O ATOM 366 CB CYS A 20 -10.294 1.529 2.719 1.00 0.00 C ATOM 367 SG CYS A 20 -9.486 0.534 4.025 1.00 0.00 S ATOM 0 H CYS A 20 -7.855 2.905 2.692 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.415 1.180 0.836 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -10.734 2.415 3.177 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -11.114 0.949 2.295 1.00 0.00 H new ATOM 372 N TRP A 21 -10.408 3.174 -0.228 1.00 0.00 N ATOM 373 CA TRP A 21 -10.892 4.343 -0.942 1.00 0.00 C ATOM 374 C TRP A 21 -12.385 4.148 -1.212 1.00 0.00 C ATOM 375 O TRP A 21 -12.961 3.118 -0.868 1.00 0.00 O ATOM 376 CB TRP A 21 -10.080 4.583 -2.216 1.00 0.00 C ATOM 377 CG TRP A 21 -10.649 3.890 -3.456 1.00 0.00 C ATOM 378 CD1 TRP A 21 -11.616 4.327 -4.275 1.00 0.00 C ATOM 379 CD2 TRP A 21 -10.245 2.610 -3.987 1.00 0.00 C ATOM 380 NE1 TRP A 21 -11.863 3.426 -5.291 1.00 0.00 N ATOM 381 CE2 TRP A 21 -11.003 2.349 -5.111 1.00 0.00 C ATOM 382 CE3 TRP A 21 -9.271 1.703 -3.534 1.00 0.00 C ATOM 383 CZ2 TRP A 21 -10.866 1.184 -5.874 1.00 0.00 C ATOM 384 CZ3 TRP A 21 -9.147 0.543 -4.307 1.00 0.00 C ATOM 385 CH2 TRP A 21 -9.902 0.266 -5.441 1.00 0.00 C ATOM 386 OXT TRP A 21 -13.034 5.022 -1.779 1.00 0.00 O ATOM 0 H TRP A 21 -10.555 2.288 -0.711 1.00 0.00 H new ATOM 0 HA TRP A 21 -10.762 5.243 -0.341 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -10.027 5.655 -2.404 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -9.059 4.236 -2.055 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -12.136 5.266 -4.155 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -12.551 3.531 -6.037 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -8.666 1.887 -2.658 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -11.471 1.003 -6.750 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -8.413 -0.188 -4.001 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -9.745 -0.653 -5.986 1.00 0.00 H new TER 397 TRP A 21