USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 194 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 Set 1.1: A 3 HIS : no HD1:sc= -2.13 K(o=-2.4,f=-4.3!) USER MOD Set 1.2: A 4 HIS : no HD1:sc= -0.268 X(o=-2.4,f=-1.9) USER MOD Single : A 1 PHE N :NH3+ 177:sc= 0 (180deg=-0.00193) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= -1.93! USER MOD Single : A 17 HIS : no HD1:sc= -0.369 X(o=-0.37,f=-0.5) USER MOD Single : A 21 THR OG1 : rot 104:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -3.379 12.655 -2.095 1.00 0.00 N ATOM 2 CA PHE A 1 -1.957 13.102 -2.031 1.00 0.00 C ATOM 3 C PHE A 1 -1.375 12.823 -0.643 1.00 0.00 C ATOM 4 O PHE A 1 -0.373 12.150 -0.503 1.00 0.00 O ATOM 5 CB PHE A 1 -2.003 14.607 -2.298 1.00 0.00 C ATOM 6 CG PHE A 1 -1.598 14.877 -3.726 1.00 0.00 C ATOM 7 CD1 PHE A 1 -1.868 13.930 -4.721 1.00 0.00 C ATOM 8 CD2 PHE A 1 -0.952 16.074 -4.056 1.00 0.00 C ATOM 9 CE1 PHE A 1 -1.493 14.180 -6.046 1.00 0.00 C ATOM 10 CE2 PHE A 1 -0.575 16.324 -5.381 1.00 0.00 C ATOM 11 CZ PHE A 1 -0.846 15.378 -6.376 1.00 0.00 C ATOM 0 H1 PHE A 1 -3.777 12.896 -3.025 1.00 0.00 H new ATOM 0 H2 PHE A 1 -3.426 11.626 -1.954 1.00 0.00 H new ATOM 0 H3 PHE A 1 -3.927 13.131 -1.350 1.00 0.00 H new ATOM 0 HA PHE A 1 -1.328 12.578 -2.750 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -3.007 14.989 -2.115 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -1.334 15.129 -1.614 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -2.366 13.006 -4.466 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -0.744 16.805 -3.288 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -1.702 13.450 -6.814 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -0.075 17.247 -5.635 1.00 0.00 H new ATOM 0 HZ PHE A 1 -0.556 15.571 -7.398 1.00 0.00 H new ATOM 23 N PHE A 2 -1.995 13.339 0.384 1.00 0.00 N ATOM 24 CA PHE A 2 -1.475 13.106 1.762 1.00 0.00 C ATOM 25 C PHE A 2 -1.648 11.637 2.156 1.00 0.00 C ATOM 26 O PHE A 2 -0.742 10.838 2.025 1.00 0.00 O ATOM 27 CB PHE A 2 -2.324 14.006 2.662 1.00 0.00 C ATOM 28 CG PHE A 2 -2.070 15.454 2.314 1.00 0.00 C ATOM 29 CD1 PHE A 2 -0.761 15.907 2.114 1.00 0.00 C ATOM 30 CD2 PHE A 2 -3.145 16.342 2.193 1.00 0.00 C ATOM 31 CE1 PHE A 2 -0.526 17.250 1.793 1.00 0.00 C ATOM 32 CE2 PHE A 2 -2.911 17.684 1.872 1.00 0.00 C ATOM 33 CZ PHE A 2 -1.603 18.139 1.672 1.00 0.00 C ATOM 0 H PHE A 2 -2.838 13.911 0.328 1.00 0.00 H new ATOM 0 HA PHE A 2 -0.412 13.331 1.844 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -3.381 13.771 2.536 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -2.080 13.825 3.709 1.00 0.00 H new ATOM 0 HD1 PHE A 2 0.068 15.221 2.207 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -4.155 15.992 2.347 1.00 0.00 H new ATOM 0 HE1 PHE A 2 0.484 17.600 1.639 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -3.741 18.369 1.779 1.00 0.00 H new ATOM 0 HZ PHE A 2 -1.423 19.175 1.424 1.00 0.00 H new ATOM 43 N HIS A 3 -2.804 11.274 2.637 1.00 0.00 N ATOM 44 CA HIS A 3 -3.039 9.859 3.041 1.00 0.00 C ATOM 45 C HIS A 3 -2.408 8.900 2.027 1.00 0.00 C ATOM 46 O HIS A 3 -2.045 7.789 2.354 1.00 0.00 O ATOM 47 CB HIS A 3 -4.558 9.705 3.057 1.00 0.00 C ATOM 48 CG HIS A 3 -5.137 10.285 1.796 1.00 0.00 C ATOM 49 ND1 HIS A 3 -4.939 9.701 0.555 1.00 0.00 N ATOM 50 CD2 HIS A 3 -5.912 11.395 1.568 1.00 0.00 C ATOM 51 CE1 HIS A 3 -5.581 10.455 -0.356 1.00 0.00 C ATOM 52 NE2 HIS A 3 -6.191 11.501 0.209 1.00 0.00 N ATOM 0 H HIS A 3 -3.600 11.899 2.768 1.00 0.00 H new ATOM 0 HA HIS A 3 -2.593 9.626 4.008 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -4.826 8.652 3.141 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -4.976 10.211 3.927 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -6.253 12.082 2.328 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -5.601 10.241 -1.414 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -6.743 12.222 -0.256 1.00 0.00 H new ATOM 60 N HIS A 4 -2.278 9.319 0.799 1.00 0.00 N ATOM 61 CA HIS A 4 -1.671 8.428 -0.234 1.00 0.00 C ATOM 62 C HIS A 4 -0.256 8.018 0.175 1.00 0.00 C ATOM 63 O HIS A 4 0.091 6.856 0.170 1.00 0.00 O ATOM 64 CB HIS A 4 -1.633 9.265 -1.509 1.00 0.00 C ATOM 65 CG HIS A 4 -2.637 8.727 -2.492 1.00 0.00 C ATOM 66 ND1 HIS A 4 -2.336 8.548 -3.833 1.00 0.00 N ATOM 67 CD2 HIS A 4 -3.940 8.323 -2.342 1.00 0.00 C ATOM 68 CE1 HIS A 4 -3.436 8.056 -4.433 1.00 0.00 C ATOM 69 NE2 HIS A 4 -4.443 7.899 -3.569 1.00 0.00 N ATOM 0 H HIS A 4 -2.565 10.239 0.464 1.00 0.00 H new ATOM 0 HA HIS A 4 -2.241 7.508 -0.364 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.855 10.307 -1.279 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -0.634 9.240 -1.943 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.491 8.333 -1.413 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -3.497 7.817 -5.485 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -5.379 7.545 -3.766 1.00 0.00 H new ATOM 77 N ILE A 5 0.565 8.961 0.531 1.00 0.00 N ATOM 78 CA ILE A 5 1.956 8.604 0.942 1.00 0.00 C ATOM 79 C ILE A 5 1.892 7.661 2.141 1.00 0.00 C ATOM 80 O ILE A 5 2.585 6.665 2.210 1.00 0.00 O ATOM 81 CB ILE A 5 2.643 9.926 1.321 1.00 0.00 C ATOM 82 CG1 ILE A 5 2.222 10.347 2.732 1.00 0.00 C ATOM 83 CG2 ILE A 5 2.245 11.021 0.330 1.00 0.00 C ATOM 84 CD1 ILE A 5 2.901 11.657 3.105 1.00 0.00 C ATOM 0 H ILE A 5 0.341 9.956 0.557 1.00 0.00 H new ATOM 0 HA ILE A 5 2.508 8.099 0.149 1.00 0.00 H new ATOM 0 HB ILE A 5 3.723 9.782 1.291 1.00 0.00 H new ATOM 0 HG12 ILE A 5 1.139 10.462 2.779 1.00 0.00 H new ATOM 0 HG13 ILE A 5 2.491 9.571 3.448 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.735 11.955 0.604 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.552 10.731 -0.675 1.00 0.00 H new ATOM 0 HG23 ILE A 5 1.164 11.158 0.354 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.597 11.951 4.110 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.983 11.527 3.076 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.610 12.432 2.396 1.00 0.00 H new ATOM 96 N PHE A 6 1.057 7.981 3.086 1.00 0.00 N ATOM 97 CA PHE A 6 0.926 7.122 4.297 1.00 0.00 C ATOM 98 C PHE A 6 0.277 5.780 3.943 1.00 0.00 C ATOM 99 O PHE A 6 0.480 4.791 4.618 1.00 0.00 O ATOM 100 CB PHE A 6 0.028 7.918 5.247 1.00 0.00 C ATOM 101 CG PHE A 6 0.508 7.742 6.664 1.00 0.00 C ATOM 102 CD1 PHE A 6 1.099 6.537 7.058 1.00 0.00 C ATOM 103 CD2 PHE A 6 0.355 8.781 7.586 1.00 0.00 C ATOM 104 CE1 PHE A 6 1.537 6.371 8.374 1.00 0.00 C ATOM 105 CE2 PHE A 6 0.793 8.616 8.904 1.00 0.00 C ATOM 106 CZ PHE A 6 1.386 7.411 9.299 1.00 0.00 C ATOM 0 H PHE A 6 0.455 8.805 3.074 1.00 0.00 H new ATOM 0 HA PHE A 6 1.894 6.891 4.741 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.041 8.974 4.977 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.004 7.579 5.157 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.217 5.735 6.345 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.101 9.711 7.281 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.992 5.440 8.678 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.674 9.418 9.617 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.727 7.284 10.316 1.00 0.00 H new ATOM 116 N ARG A 7 -0.506 5.731 2.897 1.00 0.00 N ATOM 117 CA ARG A 7 -1.160 4.440 2.527 1.00 0.00 C ATOM 118 C ARG A 7 -0.219 3.596 1.656 1.00 0.00 C ATOM 119 O ARG A 7 -0.091 2.402 1.841 1.00 0.00 O ATOM 120 CB ARG A 7 -2.440 4.838 1.769 1.00 0.00 C ATOM 121 CG ARG A 7 -2.217 4.802 0.251 1.00 0.00 C ATOM 122 CD ARG A 7 -3.544 5.050 -0.469 1.00 0.00 C ATOM 123 NE ARG A 7 -4.526 4.168 0.220 1.00 0.00 N ATOM 124 CZ ARG A 7 -5.531 4.694 0.866 1.00 0.00 C ATOM 125 NH1 ARG A 7 -5.377 5.822 1.505 1.00 0.00 N ATOM 126 NH2 ARG A 7 -6.690 4.092 0.874 1.00 0.00 N ATOM 0 H ARG A 7 -0.720 6.521 2.288 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.395 3.826 3.397 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.251 4.160 2.037 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.749 5.839 2.071 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.488 5.559 -0.038 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.807 3.836 -0.044 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.839 6.097 -0.403 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.470 4.806 -1.529 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.414 3.155 0.187 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.472 6.292 1.499 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.162 6.233 2.010 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.810 3.210 0.375 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.475 4.503 1.379 1.00 0.00 H new ATOM 140 N ALA A 8 0.435 4.208 0.708 1.00 0.00 N ATOM 141 CA ALA A 8 1.360 3.443 -0.174 1.00 0.00 C ATOM 142 C ALA A 8 2.451 2.758 0.655 1.00 0.00 C ATOM 143 O ALA A 8 2.792 1.615 0.426 1.00 0.00 O ATOM 144 CB ALA A 8 1.972 4.488 -1.107 1.00 0.00 C ATOM 0 H ALA A 8 0.369 5.206 0.506 1.00 0.00 H new ATOM 0 HA ALA A 8 0.844 2.655 -0.723 1.00 0.00 H new ATOM 0 HB1 ALA A 8 2.668 4.002 -1.791 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.181 4.973 -1.679 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.504 5.235 -0.518 1.00 0.00 H new ATOM 150 N ILE A 9 3.007 3.449 1.613 1.00 0.00 N ATOM 151 CA ILE A 9 4.077 2.835 2.449 1.00 0.00 C ATOM 152 C ILE A 9 3.466 1.907 3.501 1.00 0.00 C ATOM 153 O ILE A 9 4.026 0.882 3.838 1.00 0.00 O ATOM 154 CB ILE A 9 4.778 4.015 3.118 1.00 0.00 C ATOM 155 CG1 ILE A 9 3.829 4.668 4.125 1.00 0.00 C ATOM 156 CG2 ILE A 9 5.179 5.043 2.058 1.00 0.00 C ATOM 157 CD1 ILE A 9 4.478 5.929 4.698 1.00 0.00 C ATOM 0 H ILE A 9 2.767 4.411 1.852 1.00 0.00 H new ATOM 0 HA ILE A 9 4.765 2.230 1.859 1.00 0.00 H new ATOM 0 HB ILE A 9 5.670 3.659 3.634 1.00 0.00 H new ATOM 0 HG12 ILE A 9 2.886 4.920 3.640 1.00 0.00 H new ATOM 0 HG13 ILE A 9 3.598 3.969 4.928 1.00 0.00 H new ATOM 0 HG21 ILE A 9 5.679 5.884 2.538 1.00 0.00 H new ATOM 0 HG22 ILE A 9 5.856 4.580 1.340 1.00 0.00 H new ATOM 0 HG23 ILE A 9 4.288 5.398 1.540 1.00 0.00 H new ATOM 0 HD11 ILE A 9 3.801 6.393 5.415 1.00 0.00 H new ATOM 0 HD12 ILE A 9 5.410 5.664 5.198 1.00 0.00 H new ATOM 0 HD13 ILE A 9 4.687 6.630 3.890 1.00 0.00 H new ATOM 169 N VAL A 10 2.321 2.253 4.022 1.00 0.00 N ATOM 170 CA VAL A 10 1.680 1.388 5.053 1.00 0.00 C ATOM 171 C VAL A 10 1.127 0.113 4.408 1.00 0.00 C ATOM 172 O VAL A 10 1.317 -0.978 4.907 1.00 0.00 O ATOM 173 CB VAL A 10 0.547 2.238 5.633 1.00 0.00 C ATOM 174 CG1 VAL A 10 -0.446 1.340 6.373 1.00 0.00 C ATOM 175 CG2 VAL A 10 1.129 3.263 6.609 1.00 0.00 C ATOM 0 H VAL A 10 1.802 3.097 3.779 1.00 0.00 H new ATOM 0 HA VAL A 10 2.384 1.070 5.822 1.00 0.00 H new ATOM 0 HB VAL A 10 0.032 2.754 4.822 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.251 1.949 6.784 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.862 0.609 5.680 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.066 0.821 7.183 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.323 3.869 7.023 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.645 2.744 7.417 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.834 3.907 6.083 1.00 0.00 H new ATOM 185 N HIS A 11 0.440 0.242 3.306 1.00 0.00 N ATOM 186 CA HIS A 11 -0.129 -0.963 2.635 1.00 0.00 C ATOM 187 C HIS A 11 0.990 -1.844 2.073 1.00 0.00 C ATOM 188 O HIS A 11 1.050 -3.028 2.336 1.00 0.00 O ATOM 189 CB HIS A 11 -0.997 -0.415 1.502 1.00 0.00 C ATOM 190 CG HIS A 11 -2.371 -0.107 2.029 1.00 0.00 C ATOM 191 ND1 HIS A 11 -3.513 -0.689 1.501 1.00 0.00 N ATOM 192 CD2 HIS A 11 -2.803 0.718 3.037 1.00 0.00 C ATOM 193 CE1 HIS A 11 -4.567 -0.210 2.186 1.00 0.00 C ATOM 194 NE2 HIS A 11 -4.191 0.652 3.136 1.00 0.00 N ATOM 0 H HIS A 11 0.248 1.129 2.841 1.00 0.00 H new ATOM 0 HA HIS A 11 -0.700 -1.583 3.326 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.545 0.485 1.086 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.061 -1.143 0.693 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -2.164 1.326 3.659 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -5.592 -0.488 1.992 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -4.791 1.153 3.792 1.00 0.00 H new ATOM 202 N VAL A 12 1.876 -1.280 1.297 1.00 0.00 N ATOM 203 CA VAL A 12 2.983 -2.095 0.720 1.00 0.00 C ATOM 204 C VAL A 12 3.576 -3.017 1.789 1.00 0.00 C ATOM 205 O VAL A 12 3.802 -4.187 1.555 1.00 0.00 O ATOM 206 CB VAL A 12 4.025 -1.081 0.247 1.00 0.00 C ATOM 207 CG1 VAL A 12 4.441 -0.189 1.417 1.00 0.00 C ATOM 208 CG2 VAL A 12 5.251 -1.825 -0.286 1.00 0.00 C ATOM 0 H VAL A 12 1.881 -0.293 1.038 1.00 0.00 H new ATOM 0 HA VAL A 12 2.640 -2.733 -0.095 1.00 0.00 H new ATOM 0 HB VAL A 12 3.598 -0.464 -0.544 1.00 0.00 H new ATOM 0 HG11 VAL A 12 5.184 0.533 1.078 1.00 0.00 H new ATOM 0 HG12 VAL A 12 3.568 0.340 1.799 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.868 -0.804 2.209 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.996 -1.104 -0.624 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.676 -2.441 0.507 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.956 -2.461 -1.121 1.00 0.00 H new ATOM 218 N ALA A 13 3.829 -2.502 2.961 1.00 0.00 N ATOM 219 CA ALA A 13 4.406 -3.355 4.040 1.00 0.00 C ATOM 220 C ALA A 13 3.304 -4.188 4.700 1.00 0.00 C ATOM 221 O ALA A 13 3.369 -5.400 4.743 1.00 0.00 O ATOM 222 CB ALA A 13 5.007 -2.372 5.044 1.00 0.00 C ATOM 0 H ALA A 13 3.662 -1.529 3.218 1.00 0.00 H new ATOM 0 HA ALA A 13 5.150 -4.055 3.660 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.453 -2.924 5.871 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.773 -1.773 4.552 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.224 -1.717 5.425 1.00 0.00 H new ATOM 228 N LYS A 14 2.294 -3.544 5.217 1.00 0.00 N ATOM 229 CA LYS A 14 1.188 -4.291 5.878 1.00 0.00 C ATOM 230 C LYS A 14 0.609 -5.348 4.933 1.00 0.00 C ATOM 231 O LYS A 14 0.499 -6.505 5.279 1.00 0.00 O ATOM 232 CB LYS A 14 0.140 -3.228 6.198 1.00 0.00 C ATOM 233 CG LYS A 14 -1.145 -3.903 6.674 1.00 0.00 C ATOM 234 CD LYS A 14 -1.336 -3.623 8.163 1.00 0.00 C ATOM 235 CE LYS A 14 -0.332 -4.446 8.966 1.00 0.00 C ATOM 236 NZ LYS A 14 -0.992 -4.683 10.280 1.00 0.00 N ATOM 0 H LYS A 14 2.187 -2.530 5.210 1.00 0.00 H new ATOM 0 HA LYS A 14 1.525 -4.822 6.768 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.515 -2.553 6.968 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.061 -2.623 5.314 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.998 -3.528 6.109 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.093 -4.977 6.497 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.197 -2.561 8.365 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.353 -3.875 8.464 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.101 -5.386 8.465 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.610 -3.911 9.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.362 -5.244 10.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.193 -3.771 10.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.882 -5.200 10.133 1.00 0.00 H new ATOM 250 N THR A 15 0.232 -4.959 3.747 1.00 0.00 N ATOM 251 CA THR A 15 -0.348 -5.943 2.785 1.00 0.00 C ATOM 252 C THR A 15 0.569 -7.152 2.625 1.00 0.00 C ATOM 253 O THR A 15 0.223 -8.253 2.996 1.00 0.00 O ATOM 254 CB THR A 15 -0.434 -5.203 1.466 1.00 0.00 C ATOM 255 OG1 THR A 15 -1.004 -3.918 1.671 1.00 0.00 O ATOM 256 CG2 THR A 15 -1.292 -6.009 0.493 1.00 0.00 C ATOM 0 H THR A 15 0.300 -4.002 3.400 1.00 0.00 H new ATOM 0 HA THR A 15 -1.315 -6.311 3.129 1.00 0.00 H new ATOM 0 HB THR A 15 0.566 -5.080 1.049 1.00 0.00 H new ATOM 0 HG1 THR A 15 -1.056 -3.443 0.815 1.00 0.00 H new ATOM 0 HG21 THR A 15 -1.357 -5.481 -0.458 1.00 0.00 H new ATOM 0 HG22 THR A 15 -0.840 -6.988 0.334 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.292 -6.134 0.908 1.00 0.00 H new ATOM 264 N ILE A 16 1.737 -6.962 2.071 1.00 0.00 N ATOM 265 CA ILE A 16 2.663 -8.115 1.899 1.00 0.00 C ATOM 266 C ILE A 16 2.690 -8.916 3.195 1.00 0.00 C ATOM 267 O ILE A 16 2.510 -10.117 3.201 1.00 0.00 O ATOM 268 CB ILE A 16 4.031 -7.495 1.607 1.00 0.00 C ATOM 269 CG1 ILE A 16 4.094 -7.079 0.135 1.00 0.00 C ATOM 270 CG2 ILE A 16 5.133 -8.517 1.893 1.00 0.00 C ATOM 271 CD1 ILE A 16 4.986 -5.844 -0.010 1.00 0.00 C ATOM 0 H ILE A 16 2.086 -6.065 1.733 1.00 0.00 H new ATOM 0 HA ILE A 16 2.364 -8.791 1.098 1.00 0.00 H new ATOM 0 HB ILE A 16 4.176 -6.622 2.243 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.487 -7.897 -0.468 1.00 0.00 H new ATOM 0 HG13 ILE A 16 3.092 -6.862 -0.236 1.00 0.00 H new ATOM 0 HG21 ILE A 16 6.106 -8.072 1.684 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.089 -8.816 2.940 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.991 -9.392 1.259 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.030 -5.548 -1.058 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.574 -5.026 0.581 1.00 0.00 H new ATOM 0 HD13 ILE A 16 5.990 -6.077 0.344 1.00 0.00 H new ATOM 283 N HIS A 17 2.884 -8.254 4.299 1.00 0.00 N ATOM 284 CA HIS A 17 2.891 -8.977 5.595 1.00 0.00 C ATOM 285 C HIS A 17 1.497 -9.542 5.856 1.00 0.00 C ATOM 286 O HIS A 17 1.333 -10.518 6.560 1.00 0.00 O ATOM 287 CB HIS A 17 3.259 -7.924 6.642 1.00 0.00 C ATOM 288 CG HIS A 17 4.077 -8.564 7.729 1.00 0.00 C ATOM 289 ND1 HIS A 17 4.121 -9.936 7.912 1.00 0.00 N ATOM 290 CD2 HIS A 17 4.889 -8.030 8.700 1.00 0.00 C ATOM 291 CE1 HIS A 17 4.933 -10.181 8.958 1.00 0.00 C ATOM 292 NE2 HIS A 17 5.428 -9.053 9.474 1.00 0.00 N ATOM 0 H HIS A 17 3.037 -7.247 4.359 1.00 0.00 H new ATOM 0 HA HIS A 17 3.592 -9.811 5.614 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.822 -7.114 6.177 1.00 0.00 H new ATOM 0 HB3 HIS A 17 2.356 -7.483 7.063 1.00 0.00 H new ATOM 0 HD2 HIS A 17 5.080 -6.976 8.841 1.00 0.00 H new ATOM 0 HE1 HIS A 17 5.157 -11.169 9.334 1.00 0.00 H new ATOM 0 HE2 HIS A 17 6.065 -8.961 10.266 1.00 0.00 H new ATOM 300 N ARG A 18 0.488 -8.948 5.273 1.00 0.00 N ATOM 301 CA ARG A 18 -0.890 -9.474 5.474 1.00 0.00 C ATOM 302 C ARG A 18 -1.102 -10.670 4.550 1.00 0.00 C ATOM 303 O ARG A 18 -1.559 -11.717 4.963 1.00 0.00 O ATOM 304 CB ARG A 18 -1.821 -8.322 5.096 1.00 0.00 C ATOM 305 CG ARG A 18 -3.189 -8.537 5.746 1.00 0.00 C ATOM 306 CD ARG A 18 -4.094 -7.344 5.433 1.00 0.00 C ATOM 307 NE ARG A 18 -5.441 -7.743 5.924 1.00 0.00 N ATOM 308 CZ ARG A 18 -6.513 -7.313 5.316 1.00 0.00 C ATOM 309 NH1 ARG A 18 -6.679 -7.550 4.043 1.00 0.00 N ATOM 310 NH2 ARG A 18 -7.417 -6.646 5.979 1.00 0.00 N ATOM 0 H ARG A 18 0.560 -8.128 4.671 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.074 -9.808 6.495 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.395 -7.374 5.424 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.926 -8.266 4.013 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.640 -9.457 5.374 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.078 -8.650 6.824 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.743 -6.441 5.933 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.111 -7.131 4.364 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.527 -8.353 6.737 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.971 -8.071 3.525 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.516 -7.215 3.567 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.286 -6.460 6.973 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.254 -6.310 5.503 1.00 0.00 H new ATOM 324 N LEU A 19 -0.750 -10.524 3.304 1.00 0.00 N ATOM 325 CA LEU A 19 -0.908 -11.656 2.352 1.00 0.00 C ATOM 326 C LEU A 19 0.115 -12.743 2.686 1.00 0.00 C ATOM 327 O LEU A 19 -0.145 -13.921 2.539 1.00 0.00 O ATOM 328 CB LEU A 19 -0.638 -11.058 0.970 1.00 0.00 C ATOM 329 CG LEU A 19 -1.748 -10.064 0.621 1.00 0.00 C ATOM 330 CD1 LEU A 19 -1.310 -9.202 -0.563 1.00 0.00 C ATOM 331 CD2 LEU A 19 -3.019 -10.831 0.249 1.00 0.00 C ATOM 0 H LEU A 19 -0.360 -9.670 2.904 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.896 -12.114 2.399 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.330 -10.557 0.961 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.594 -11.849 0.221 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.946 -9.425 1.481 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.101 -8.495 -0.811 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.404 -8.656 -0.300 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.112 -9.840 -1.424 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.811 -10.124 0.000 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.820 -11.470 -0.611 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.333 -11.445 1.093 1.00 0.00 H new ATOM 343 N VAL A 20 1.275 -12.356 3.149 1.00 0.00 N ATOM 344 CA VAL A 20 2.305 -13.373 3.506 1.00 0.00 C ATOM 345 C VAL A 20 1.876 -14.122 4.771 1.00 0.00 C ATOM 346 O VAL A 20 2.237 -15.262 4.982 1.00 0.00 O ATOM 347 CB VAL A 20 3.590 -12.578 3.758 1.00 0.00 C ATOM 348 CG1 VAL A 20 4.575 -13.430 4.561 1.00 0.00 C ATOM 349 CG2 VAL A 20 4.225 -12.200 2.417 1.00 0.00 C ATOM 0 H VAL A 20 1.552 -11.385 3.294 1.00 0.00 H new ATOM 0 HA VAL A 20 2.443 -14.117 2.721 1.00 0.00 H new ATOM 0 HB VAL A 20 3.351 -11.675 4.320 1.00 0.00 H new ATOM 0 HG11 VAL A 20 5.488 -12.861 4.738 1.00 0.00 H new ATOM 0 HG12 VAL A 20 4.126 -13.702 5.516 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.814 -14.334 4.001 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.140 -11.634 2.594 1.00 0.00 H new ATOM 0 HG22 VAL A 20 4.461 -13.106 1.858 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.527 -11.591 1.843 1.00 0.00 H new ATOM 359 N THR A 21 1.105 -13.488 5.614 1.00 0.00 N ATOM 360 CA THR A 21 0.652 -14.165 6.863 1.00 0.00 C ATOM 361 C THR A 21 -0.521 -15.102 6.561 1.00 0.00 C ATOM 362 O THR A 21 -0.725 -16.094 7.233 1.00 0.00 O ATOM 363 CB THR A 21 0.213 -13.030 7.791 1.00 0.00 C ATOM 364 OG1 THR A 21 1.362 -12.390 8.327 1.00 0.00 O ATOM 365 CG2 THR A 21 -0.636 -13.595 8.930 1.00 0.00 C ATOM 0 H THR A 21 0.770 -12.532 5.492 1.00 0.00 H new ATOM 0 HA THR A 21 1.436 -14.776 7.311 1.00 0.00 H new ATOM 0 HB THR A 21 -0.378 -12.308 7.227 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.498 -11.531 7.876 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.947 -12.784 9.589 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.518 -14.086 8.518 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.050 -14.318 9.497 1.00 0.00 H new ATOM 373 N GLY A 22 -1.292 -14.796 5.554 1.00 0.00 N ATOM 374 CA GLY A 22 -2.450 -15.669 5.208 1.00 0.00 C ATOM 375 C GLY A 22 -1.939 -16.988 4.623 1.00 0.00 C ATOM 376 O GLY A 22 -1.993 -17.985 5.324 1.00 0.00 O ATOM 377 OXT GLY A 22 -1.502 -16.978 3.484 1.00 0.00 O ATOM 0 H GLY A 22 -1.170 -13.979 4.955 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.052 -15.862 6.096 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.096 -15.166 4.488 1.00 0.00 H new TER 381 GLY A 22