USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 192 hydrogens (2 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 1 PHE N :NH3+ 156:sc= 0.312 (180deg=0.0887) USER MOD Set 1.2: A 4 HIS : no HD1:sc= 0.179 K(o=0.49,f=-1.4) USER MOD Single : A 3 HIS : no HD1:sc=-0.00139 X(o=-0.0014,f=-0.0014) USER MOD Single : A 11 HIS : no HD1:sc=-0.000583 X(o=-0.00058,f=-0.42) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS :FLIP no HE2:sc= -1.39 F(o=-2.3!,f=-1.4) USER MOD Single : A 21 THR OG1 : rot -94:sc= 0.955 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 15.188 0.712 0.397 1.00 0.00 N ATOM 2 CA PHE A 1 14.795 1.613 -0.723 1.00 0.00 C ATOM 3 C PHE A 1 13.740 0.923 -1.581 1.00 0.00 C ATOM 4 O PHE A 1 12.720 1.518 -1.923 1.00 0.00 O ATOM 5 CB PHE A 1 16.026 1.935 -1.571 1.00 0.00 C ATOM 6 CG PHE A 1 17.053 2.644 -0.718 1.00 0.00 C ATOM 7 CD1 PHE A 1 16.880 3.995 -0.394 1.00 0.00 C ATOM 8 CD2 PHE A 1 18.178 1.951 -0.252 1.00 0.00 C ATOM 9 CE1 PHE A 1 17.830 4.654 0.394 1.00 0.00 C ATOM 10 CE2 PHE A 1 19.128 2.610 0.537 1.00 0.00 C ATOM 11 CZ PHE A 1 18.954 3.961 0.861 1.00 0.00 C ATOM 0 H1 PHE A 1 16.141 0.965 0.728 1.00 0.00 H new ATOM 0 H2 PHE A 1 14.511 0.815 1.180 1.00 0.00 H new ATOM 0 H3 PHE A 1 15.187 -0.274 0.066 1.00 0.00 H new ATOM 0 HA PHE A 1 14.383 2.539 -0.323 1.00 0.00 H new ATOM 0 HB2 PHE A 1 16.449 1.018 -1.981 1.00 0.00 H new ATOM 0 HB3 PHE A 1 15.744 2.562 -2.417 1.00 0.00 H new ATOM 0 HD1 PHE A 1 16.012 4.529 -0.753 1.00 0.00 H new ATOM 0 HD2 PHE A 1 18.312 0.909 -0.501 1.00 0.00 H new ATOM 0 HE1 PHE A 1 17.697 5.697 0.642 1.00 0.00 H new ATOM 0 HE2 PHE A 1 19.996 2.076 0.896 1.00 0.00 H new ATOM 0 HZ PHE A 1 19.686 4.469 1.471 1.00 0.00 H new ATOM 23 N PHE A 2 13.987 -0.337 -1.918 1.00 0.00 N ATOM 24 CA PHE A 2 13.042 -1.096 -2.730 1.00 0.00 C ATOM 25 C PHE A 2 11.785 -1.414 -1.926 1.00 0.00 C ATOM 26 O PHE A 2 10.667 -1.156 -2.367 1.00 0.00 O ATOM 27 CB PHE A 2 13.692 -2.396 -3.207 1.00 0.00 C ATOM 28 CG PHE A 2 14.773 -2.075 -4.211 1.00 0.00 C ATOM 29 CD1 PHE A 2 14.442 -1.874 -5.555 1.00 0.00 C ATOM 30 CD2 PHE A 2 16.106 -1.975 -3.797 1.00 0.00 C ATOM 31 CE1 PHE A 2 15.443 -1.573 -6.486 1.00 0.00 C ATOM 32 CE2 PHE A 2 17.108 -1.674 -4.727 1.00 0.00 C ATOM 33 CZ PHE A 2 16.775 -1.472 -6.072 1.00 0.00 C ATOM 0 H PHE A 2 14.825 -0.851 -1.645 1.00 0.00 H new ATOM 0 HA PHE A 2 12.763 -0.493 -3.594 1.00 0.00 H new ATOM 0 HB2 PHE A 2 14.115 -2.936 -2.360 1.00 0.00 H new ATOM 0 HB3 PHE A 2 12.943 -3.047 -3.658 1.00 0.00 H new ATOM 0 HD1 PHE A 2 13.413 -1.951 -5.875 1.00 0.00 H new ATOM 0 HD2 PHE A 2 16.362 -2.130 -2.759 1.00 0.00 H new ATOM 0 HE1 PHE A 2 15.187 -1.419 -7.524 1.00 0.00 H new ATOM 0 HE2 PHE A 2 18.137 -1.598 -4.407 1.00 0.00 H new ATOM 0 HZ PHE A 2 17.547 -1.238 -6.790 1.00 0.00 H new ATOM 43 N HIS A 3 11.992 -1.977 -0.741 1.00 0.00 N ATOM 44 CA HIS A 3 10.887 -2.344 0.139 1.00 0.00 C ATOM 45 C HIS A 3 9.992 -1.141 0.417 1.00 0.00 C ATOM 46 O HIS A 3 8.776 -1.278 0.550 1.00 0.00 O ATOM 47 CB HIS A 3 11.429 -2.887 1.463 1.00 0.00 C ATOM 48 CG HIS A 3 12.200 -4.155 1.216 1.00 0.00 C ATOM 49 ND1 HIS A 3 11.576 -5.377 1.020 1.00 0.00 N ATOM 50 CD2 HIS A 3 13.548 -4.406 1.136 1.00 0.00 C ATOM 51 CE1 HIS A 3 12.538 -6.299 0.832 1.00 0.00 C ATOM 52 NE2 HIS A 3 13.759 -5.760 0.894 1.00 0.00 N ATOM 0 H HIS A 3 12.917 -2.190 -0.366 1.00 0.00 H new ATOM 0 HA HIS A 3 10.298 -3.114 -0.360 1.00 0.00 H new ATOM 0 HB2 HIS A 3 12.073 -2.145 1.935 1.00 0.00 H new ATOM 0 HB3 HIS A 3 10.606 -3.079 2.152 1.00 0.00 H new ATOM 0 HD2 HIS A 3 14.326 -3.665 1.244 1.00 0.00 H new ATOM 0 HE1 HIS A 3 12.347 -7.347 0.653 1.00 0.00 H new ATOM 0 HE2 HIS A 3 14.654 -6.238 0.787 1.00 0.00 H new ATOM 60 N HIS A 4 10.598 0.036 0.490 1.00 0.00 N ATOM 61 CA HIS A 4 9.838 1.256 0.737 1.00 0.00 C ATOM 62 C HIS A 4 8.918 1.558 -0.446 1.00 0.00 C ATOM 63 O HIS A 4 7.772 1.968 -0.264 1.00 0.00 O ATOM 64 CB HIS A 4 10.795 2.430 0.959 1.00 0.00 C ATOM 65 CG HIS A 4 11.487 2.268 2.284 1.00 0.00 C ATOM 66 ND1 HIS A 4 12.738 1.685 2.398 1.00 0.00 N ATOM 67 CD2 HIS A 4 11.110 2.602 3.562 1.00 0.00 C ATOM 68 CE1 HIS A 4 13.069 1.685 3.703 1.00 0.00 C ATOM 69 NE2 HIS A 4 12.112 2.233 4.457 1.00 0.00 N ATOM 0 H HIS A 4 11.603 0.173 0.383 1.00 0.00 H new ATOM 0 HA HIS A 4 9.229 1.113 1.630 1.00 0.00 H new ATOM 0 HB2 HIS A 4 11.530 2.471 0.155 1.00 0.00 H new ATOM 0 HB3 HIS A 4 10.245 3.371 0.936 1.00 0.00 H new ATOM 0 HD2 HIS A 4 10.179 3.078 3.832 1.00 0.00 H new ATOM 0 HE1 HIS A 4 13.995 1.290 4.093 1.00 0.00 H new ATOM 0 HE2 HIS A 4 12.114 2.355 5.470 1.00 0.00 H new ATOM 77 N ILE A 5 9.433 1.352 -1.654 1.00 0.00 N ATOM 78 CA ILE A 5 8.653 1.605 -2.862 1.00 0.00 C ATOM 79 C ILE A 5 7.448 0.667 -2.938 1.00 0.00 C ATOM 80 O ILE A 5 6.341 1.096 -3.260 1.00 0.00 O ATOM 81 CB ILE A 5 9.534 1.424 -4.106 1.00 0.00 C ATOM 82 CG1 ILE A 5 10.589 2.533 -4.144 1.00 0.00 C ATOM 83 CG2 ILE A 5 8.670 1.509 -5.368 1.00 0.00 C ATOM 84 CD1 ILE A 5 11.640 2.200 -5.205 1.00 0.00 C ATOM 0 H ILE A 5 10.380 1.013 -1.823 1.00 0.00 H new ATOM 0 HA ILE A 5 8.290 2.632 -2.825 1.00 0.00 H new ATOM 0 HB ILE A 5 10.021 0.450 -4.064 1.00 0.00 H new ATOM 0 HG12 ILE A 5 10.118 3.490 -4.370 1.00 0.00 H new ATOM 0 HG13 ILE A 5 11.062 2.634 -3.167 1.00 0.00 H new ATOM 0 HG21 ILE A 5 9.299 1.380 -6.249 1.00 0.00 H new ATOM 0 HG22 ILE A 5 7.913 0.725 -5.344 1.00 0.00 H new ATOM 0 HG23 ILE A 5 8.182 2.483 -5.410 1.00 0.00 H new ATOM 0 HD11 ILE A 5 12.392 2.989 -5.233 1.00 0.00 H new ATOM 0 HD12 ILE A 5 12.118 1.252 -4.959 1.00 0.00 H new ATOM 0 HD13 ILE A 5 11.160 2.122 -6.180 1.00 0.00 H new ATOM 96 N PHE A 6 7.665 -0.610 -2.628 1.00 0.00 N ATOM 97 CA PHE A 6 6.581 -1.593 -2.659 1.00 0.00 C ATOM 98 C PHE A 6 5.537 -1.272 -1.590 1.00 0.00 C ATOM 99 O PHE A 6 4.338 -1.460 -1.795 1.00 0.00 O ATOM 100 CB PHE A 6 7.135 -3.004 -2.428 1.00 0.00 C ATOM 101 CG PHE A 6 7.908 -3.446 -3.652 1.00 0.00 C ATOM 102 CD1 PHE A 6 7.223 -3.758 -4.832 1.00 0.00 C ATOM 103 CD2 PHE A 6 9.305 -3.538 -3.608 1.00 0.00 C ATOM 104 CE1 PHE A 6 7.934 -4.161 -5.969 1.00 0.00 C ATOM 105 CE2 PHE A 6 10.015 -3.940 -4.746 1.00 0.00 C ATOM 106 CZ PHE A 6 9.329 -4.251 -5.925 1.00 0.00 C ATOM 0 H PHE A 6 8.573 -0.987 -2.355 1.00 0.00 H new ATOM 0 HA PHE A 6 6.109 -1.550 -3.641 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.783 -3.013 -1.552 1.00 0.00 H new ATOM 0 HB3 PHE A 6 6.319 -3.699 -2.229 1.00 0.00 H new ATOM 0 HD1 PHE A 6 6.146 -3.688 -4.866 1.00 0.00 H new ATOM 0 HD2 PHE A 6 9.834 -3.299 -2.697 1.00 0.00 H new ATOM 0 HE1 PHE A 6 7.405 -4.402 -6.879 1.00 0.00 H new ATOM 0 HE2 PHE A 6 11.092 -4.010 -4.714 1.00 0.00 H new ATOM 0 HZ PHE A 6 9.877 -4.561 -6.802 1.00 0.00 H new ATOM 116 N ARG A 7 6.010 -0.801 -0.442 1.00 0.00 N ATOM 117 CA ARG A 7 5.122 -0.462 0.665 1.00 0.00 C ATOM 118 C ARG A 7 4.284 0.783 0.357 1.00 0.00 C ATOM 119 O ARG A 7 3.108 0.849 0.715 1.00 0.00 O ATOM 120 CB ARG A 7 5.950 -0.225 1.936 1.00 0.00 C ATOM 121 CG ARG A 7 6.533 -1.555 2.454 1.00 0.00 C ATOM 122 CD ARG A 7 5.522 -2.269 3.361 1.00 0.00 C ATOM 123 NE ARG A 7 6.012 -3.597 3.710 1.00 0.00 N ATOM 124 CZ ARG A 7 6.959 -3.765 4.627 1.00 0.00 C ATOM 125 NH1 ARG A 7 7.482 -2.727 5.223 1.00 0.00 N ATOM 126 NH2 ARG A 7 7.369 -4.966 4.932 1.00 0.00 N1+ ATOM 0 H ARG A 7 7.000 -0.645 -0.253 1.00 0.00 H new ATOM 0 HA ARG A 7 4.438 -1.298 0.815 1.00 0.00 H new ATOM 0 HB2 ARG A 7 6.758 0.476 1.726 1.00 0.00 H new ATOM 0 HB3 ARG A 7 5.325 0.230 2.705 1.00 0.00 H new ATOM 0 HG2 ARG A 7 6.792 -2.197 1.612 1.00 0.00 H new ATOM 0 HG3 ARG A 7 7.454 -1.365 3.005 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.357 -1.684 4.266 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.560 -2.349 2.854 1.00 0.00 H new ATOM 0 HE ARG A 7 5.620 -4.414 3.241 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.163 -1.788 4.985 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.209 -2.856 5.927 1.00 0.00 H new ATOM 0 HH21 ARG A 7 6.962 -5.777 4.466 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.096 -5.093 5.636 1.00 0.00 H new ATOM 140 N GLY A 8 4.894 1.766 -0.301 1.00 0.00 N ATOM 141 CA GLY A 8 4.190 3.004 -0.640 1.00 0.00 C ATOM 142 C GLY A 8 3.033 2.759 -1.613 1.00 0.00 C ATOM 143 O GLY A 8 1.952 3.321 -1.462 1.00 0.00 O ATOM 0 H GLY A 8 5.866 1.732 -0.609 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.806 3.464 0.271 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.892 3.711 -1.082 1.00 0.00 H new ATOM 147 N ILE A 9 3.268 1.896 -2.594 1.00 0.00 N ATOM 148 CA ILE A 9 2.228 1.566 -3.569 1.00 0.00 C ATOM 149 C ILE A 9 1.150 0.696 -2.921 1.00 0.00 C ATOM 150 O ILE A 9 -0.043 0.887 -3.160 1.00 0.00 O ATOM 151 CB ILE A 9 2.826 0.874 -4.797 1.00 0.00 C ATOM 152 CG1 ILE A 9 3.602 -0.365 -4.363 1.00 0.00 C ATOM 153 CG2 ILE A 9 3.771 1.838 -5.518 1.00 0.00 C ATOM 154 CD1 ILE A 9 4.267 -1.017 -5.581 1.00 0.00 C ATOM 0 H ILE A 9 4.156 1.416 -2.738 1.00 0.00 H new ATOM 0 HA ILE A 9 1.765 2.494 -3.905 1.00 0.00 H new ATOM 0 HB ILE A 9 2.021 0.579 -5.470 1.00 0.00 H new ATOM 0 HG12 ILE A 9 4.359 -0.092 -3.627 1.00 0.00 H new ATOM 0 HG13 ILE A 9 2.930 -1.075 -3.881 1.00 0.00 H new ATOM 0 HG21 ILE A 9 4.196 1.345 -6.392 1.00 0.00 H new ATOM 0 HG22 ILE A 9 3.217 2.722 -5.834 1.00 0.00 H new ATOM 0 HG23 ILE A 9 4.573 2.134 -4.842 1.00 0.00 H new ATOM 0 HD11 ILE A 9 4.820 -1.901 -5.264 1.00 0.00 H new ATOM 0 HD12 ILE A 9 3.502 -1.306 -6.302 1.00 0.00 H new ATOM 0 HD13 ILE A 9 4.953 -0.308 -6.044 1.00 0.00 H new ATOM 166 N VAL A 10 1.583 -0.254 -2.096 1.00 0.00 N ATOM 167 CA VAL A 10 0.658 -1.151 -1.407 1.00 0.00 C ATOM 168 C VAL A 10 -0.271 -0.356 -0.485 1.00 0.00 C ATOM 169 O VAL A 10 -1.470 -0.627 -0.418 1.00 0.00 O ATOM 170 CB VAL A 10 1.446 -2.196 -0.595 1.00 0.00 C ATOM 171 CG1 VAL A 10 0.522 -2.901 0.407 1.00 0.00 C ATOM 172 CG2 VAL A 10 2.038 -3.244 -1.545 1.00 0.00 C ATOM 0 H VAL A 10 2.567 -0.423 -1.888 1.00 0.00 H new ATOM 0 HA VAL A 10 0.049 -1.665 -2.151 1.00 0.00 H new ATOM 0 HB VAL A 10 2.244 -1.687 -0.054 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.093 -3.637 0.973 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.098 -2.166 1.091 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.283 -3.402 -0.131 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.595 -3.983 -0.970 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.233 -3.739 -2.088 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.707 -2.756 -2.254 1.00 0.00 H new ATOM 182 N HIS A 11 0.288 0.616 0.229 1.00 0.00 N ATOM 183 CA HIS A 11 -0.510 1.428 1.146 1.00 0.00 C ATOM 184 C HIS A 11 -1.656 2.105 0.398 1.00 0.00 C ATOM 185 O HIS A 11 -2.801 2.090 0.847 1.00 0.00 O ATOM 186 CB HIS A 11 0.370 2.492 1.804 1.00 0.00 C ATOM 187 CG HIS A 11 -0.453 3.293 2.774 1.00 0.00 C ATOM 188 ND1 HIS A 11 -0.829 2.794 4.012 1.00 0.00 N ATOM 189 CD2 HIS A 11 -0.980 4.559 2.705 1.00 0.00 C ATOM 190 CE1 HIS A 11 -1.549 3.746 4.632 1.00 0.00 C ATOM 191 NE2 HIS A 11 -1.672 4.842 3.879 1.00 0.00 N ATOM 0 H HIS A 11 1.278 0.860 0.193 1.00 0.00 H new ATOM 0 HA HIS A 11 -0.925 0.775 1.914 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.204 2.019 2.322 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.796 3.147 1.044 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.874 5.233 1.867 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -1.976 3.637 5.618 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -2.167 5.702 4.114 1.00 0.00 H new ATOM 199 N VAL A 12 -1.340 2.699 -0.749 1.00 0.00 N ATOM 200 CA VAL A 12 -2.354 3.377 -1.549 1.00 0.00 C ATOM 201 C VAL A 12 -3.565 2.466 -1.747 1.00 0.00 C ATOM 202 O VAL A 12 -4.690 2.937 -1.899 1.00 0.00 O ATOM 203 CB VAL A 12 -1.776 3.778 -2.911 1.00 0.00 C ATOM 204 CG1 VAL A 12 -2.893 4.320 -3.811 1.00 0.00 C ATOM 205 CG2 VAL A 12 -0.717 4.864 -2.711 1.00 0.00 C ATOM 0 H VAL A 12 -0.399 2.725 -1.142 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.669 4.277 -1.020 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.326 2.904 -3.382 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -2.476 4.603 -4.778 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.651 3.550 -3.954 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.347 5.193 -3.342 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -0.304 5.152 -3.678 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.173 5.734 -2.238 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.081 4.481 -2.075 1.00 0.00 H new ATOM 215 N GLY A 13 -3.323 1.162 -1.748 1.00 0.00 N ATOM 216 CA GLY A 13 -4.400 0.196 -1.925 1.00 0.00 C ATOM 217 C GLY A 13 -5.230 0.042 -0.648 1.00 0.00 C ATOM 218 O GLY A 13 -6.423 -0.257 -0.708 1.00 0.00 O ATOM 0 H GLY A 13 -2.397 0.750 -1.629 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -5.045 0.515 -2.744 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.981 -0.770 -2.207 1.00 0.00 H new ATOM 222 N LYS A 14 -4.586 0.226 0.501 1.00 0.00 N ATOM 223 CA LYS A 14 -5.275 0.077 1.783 1.00 0.00 C ATOM 224 C LYS A 14 -6.422 1.076 1.924 1.00 0.00 C ATOM 225 O LYS A 14 -7.515 0.714 2.359 1.00 0.00 O ATOM 226 CB LYS A 14 -4.293 0.276 2.940 1.00 0.00 C ATOM 227 CG LYS A 14 -3.285 -0.874 2.968 1.00 0.00 C ATOM 228 CD LYS A 14 -2.330 -0.682 4.148 1.00 0.00 C ATOM 229 CE LYS A 14 -1.323 -1.830 4.184 1.00 0.00 C ATOM 230 NZ LYS A 14 -0.409 -1.653 5.350 1.00 0.00 N1+ ATOM 0 H LYS A 14 -3.600 0.476 0.573 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.687 -0.932 1.815 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.771 1.226 2.827 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.834 0.320 3.885 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.806 -1.827 3.059 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.725 -0.904 2.033 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.808 0.270 4.055 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.892 -0.648 5.082 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.845 -2.784 4.259 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.748 -1.853 3.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.277 -2.434 5.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.098 -0.750 5.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.964 -1.651 6.229 1.00 0.00 H new ATOM 244 N THR A 15 -6.175 2.332 1.567 1.00 0.00 N ATOM 245 CA THR A 15 -7.212 3.352 1.677 1.00 0.00 C ATOM 246 C THR A 15 -8.300 3.126 0.628 1.00 0.00 C ATOM 247 O THR A 15 -9.490 3.251 0.919 1.00 0.00 O ATOM 248 CB THR A 15 -6.611 4.753 1.508 1.00 0.00 C ATOM 249 OG1 THR A 15 -7.636 5.666 1.141 1.00 0.00 O ATOM 250 CG2 THR A 15 -5.544 4.730 0.416 1.00 0.00 C ATOM 0 H THR A 15 -5.281 2.665 1.205 1.00 0.00 H new ATOM 0 HA THR A 15 -7.657 3.277 2.669 1.00 0.00 H new ATOM 0 HB THR A 15 -6.159 5.065 2.450 1.00 0.00 H new ATOM 0 HG1 THR A 15 -7.253 6.562 1.034 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.120 5.728 0.300 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.755 4.031 0.693 1.00 0.00 H new ATOM 0 HG23 THR A 15 -5.994 4.415 -0.526 1.00 0.00 H new ATOM 258 N ILE A 16 -7.884 2.792 -0.589 1.00 0.00 N ATOM 259 CA ILE A 16 -8.839 2.548 -1.667 1.00 0.00 C ATOM 260 C ILE A 16 -9.708 1.331 -1.348 1.00 0.00 C ATOM 261 O ILE A 16 -10.927 1.368 -1.515 1.00 0.00 O ATOM 262 CB ILE A 16 -8.090 2.320 -2.986 1.00 0.00 C ATOM 263 CG1 ILE A 16 -7.417 3.623 -3.423 1.00 0.00 C ATOM 264 CG2 ILE A 16 -9.074 1.872 -4.072 1.00 0.00 C ATOM 265 CD1 ILE A 16 -6.427 3.332 -4.552 1.00 0.00 C ATOM 0 H ILE A 16 -6.905 2.685 -0.853 1.00 0.00 H new ATOM 0 HA ILE A 16 -9.484 3.422 -1.764 1.00 0.00 H new ATOM 0 HB ILE A 16 -7.336 1.547 -2.839 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -8.168 4.338 -3.759 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -6.899 4.078 -2.579 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -8.536 1.712 -5.006 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -9.555 0.943 -3.766 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.831 2.642 -4.217 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.947 4.260 -4.864 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -5.669 2.632 -4.200 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.958 2.896 -5.398 1.00 0.00 H new ATOM 277 N HIS A 17 -9.073 0.256 -0.891 1.00 0.00 N ATOM 278 CA HIS A 17 -9.801 -0.964 -0.556 1.00 0.00 C ATOM 279 C HIS A 17 -10.682 -0.744 0.672 1.00 0.00 C ATOM 280 O HIS A 17 -11.804 -1.244 0.740 1.00 0.00 O ATOM 281 CB HIS A 17 -8.823 -2.111 -0.286 1.00 0.00 C ATOM 282 CG HIS A 17 -8.111 -2.472 -1.562 1.00 0.00 C ATOM 283 ND1 HIS A 17 -6.778 -2.622 -1.856 1.00 0.00 N flip ATOM 284 CD2 HIS A 17 -8.790 -2.724 -2.743 1.00 0.00 C flip ATOM 285 CE1 HIS A 17 -6.631 -2.962 -3.198 1.00 0.00 C flip ATOM 286 NE2 HIS A 17 -7.874 -3.012 -3.685 1.00 0.00 N flip ATOM 0 H HIS A 17 -8.065 0.204 -0.745 1.00 0.00 H new ATOM 0 HA HIS A 17 -10.434 -1.225 -1.404 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -8.101 -1.816 0.475 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -9.359 -2.977 0.102 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -6.013 -2.503 -1.193 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -9.861 -2.695 -2.882 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -5.710 -3.146 -3.731 1.00 0.00 H new ATOM 294 N ARG A 18 -10.164 0.009 1.637 1.00 0.00 N ATOM 295 CA ARG A 18 -10.914 0.286 2.857 1.00 0.00 C ATOM 296 C ARG A 18 -12.204 1.037 2.539 1.00 0.00 C ATOM 297 O ARG A 18 -13.276 0.682 3.029 1.00 0.00 O ATOM 298 CB ARG A 18 -10.059 1.112 3.820 1.00 0.00 C ATOM 299 CG ARG A 18 -10.835 1.360 5.115 1.00 0.00 C ATOM 300 CD ARG A 18 -9.921 2.040 6.136 1.00 0.00 C ATOM 301 NE ARG A 18 -9.488 3.342 5.637 1.00 0.00 N ATOM 302 CZ ARG A 18 -10.232 4.430 5.802 1.00 0.00 C ATOM 303 NH1 ARG A 18 -11.380 4.348 6.417 1.00 0.00 N ATOM 304 NH2 ARG A 18 -9.815 5.581 5.351 1.00 0.00 N1+ ATOM 0 H ARG A 18 -9.238 0.434 1.600 1.00 0.00 H new ATOM 0 HA ARG A 18 -11.171 -0.664 3.326 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -9.129 0.587 4.037 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -9.789 2.062 3.359 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -11.705 1.986 4.916 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -11.206 0.417 5.515 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -10.448 2.162 7.082 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -9.053 1.411 6.333 1.00 0.00 H new ATOM 0 HE ARG A 18 -8.594 3.418 5.151 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -11.706 3.449 6.771 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -11.951 5.183 6.544 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -8.917 5.646 4.871 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -10.387 6.416 5.478 1.00 0.00 H new ATOM 318 N LEU A 19 -12.093 2.077 1.719 1.00 0.00 N ATOM 319 CA LEU A 19 -13.262 2.869 1.353 1.00 0.00 C ATOM 320 C LEU A 19 -14.235 2.047 0.513 1.00 0.00 C ATOM 321 O LEU A 19 -15.446 2.087 0.730 1.00 0.00 O ATOM 322 CB LEU A 19 -12.830 4.109 0.564 1.00 0.00 C ATOM 323 CG LEU A 19 -12.035 5.059 1.472 1.00 0.00 C ATOM 324 CD1 LEU A 19 -11.427 6.176 0.617 1.00 0.00 C ATOM 325 CD2 LEU A 19 -12.949 5.672 2.554 1.00 0.00 C ATOM 0 H LEU A 19 -11.217 2.389 1.300 1.00 0.00 H new ATOM 0 HA LEU A 19 -13.764 3.176 2.271 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -12.220 3.813 -0.289 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -13.706 4.621 0.167 1.00 0.00 H new ATOM 0 HG LEU A 19 -11.245 4.496 1.969 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -10.861 6.855 1.255 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.763 5.742 -0.130 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -12.224 6.727 0.118 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -12.366 6.342 3.186 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -13.753 6.232 2.077 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -13.375 4.876 3.165 1.00 0.00 H new ATOM 337 N VAL A 20 -13.694 1.304 -0.447 1.00 0.00 N ATOM 338 CA VAL A 20 -14.523 0.477 -1.318 1.00 0.00 C ATOM 339 C VAL A 20 -15.186 -0.654 -0.536 1.00 0.00 C ATOM 340 O VAL A 20 -16.388 -0.884 -0.659 1.00 0.00 O ATOM 341 CB VAL A 20 -13.663 -0.106 -2.447 1.00 0.00 C ATOM 342 CG1 VAL A 20 -14.484 -1.107 -3.266 1.00 0.00 C ATOM 343 CG2 VAL A 20 -13.182 1.026 -3.362 1.00 0.00 C ATOM 0 H VAL A 20 -12.694 1.257 -0.641 1.00 0.00 H new ATOM 0 HA VAL A 20 -15.308 1.104 -1.740 1.00 0.00 H new ATOM 0 HB VAL A 20 -12.804 -0.617 -2.013 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -13.866 -1.516 -4.065 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -14.822 -1.916 -2.619 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -15.348 -0.602 -3.698 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -12.571 0.611 -4.164 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -14.043 1.539 -3.790 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -12.589 1.734 -2.783 1.00 0.00 H new ATOM 353 N THR A 21 -14.393 -1.352 0.274 1.00 0.00 N ATOM 354 CA THR A 21 -14.911 -2.454 1.077 1.00 0.00 C ATOM 355 C THR A 21 -15.737 -1.947 2.255 1.00 0.00 C ATOM 356 O THR A 21 -15.312 -1.045 2.975 1.00 0.00 O ATOM 357 CB THR A 21 -13.751 -3.305 1.599 1.00 0.00 C ATOM 358 OG1 THR A 21 -12.906 -2.502 2.411 1.00 0.00 O ATOM 359 CG2 THR A 21 -12.948 -3.864 0.420 1.00 0.00 C ATOM 0 H THR A 21 -13.395 -1.175 0.391 1.00 0.00 H new ATOM 0 HA THR A 21 -15.558 -3.056 0.440 1.00 0.00 H new ATOM 0 HB THR A 21 -14.146 -4.132 2.189 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.174 -2.143 1.867 1.00 0.00 H new ATOM 0 HG21 THR A 21 -12.123 -4.469 0.796 1.00 0.00 H new ATOM 0 HG22 THR A 21 -13.597 -4.481 -0.202 1.00 0.00 H new ATOM 0 HG23 THR A 21 -12.552 -3.040 -0.174 1.00 0.00 H new ATOM 367 N GLY A 22 -16.917 -2.529 2.450 1.00 0.00 N ATOM 368 CA GLY A 22 -17.780 -2.117 3.551 1.00 0.00 C ATOM 369 C GLY A 22 -18.995 -3.032 3.659 1.00 0.00 C ATOM 370 O GLY A 22 -19.848 -2.853 4.527 1.00 0.00 O ATOM 0 H GLY A 22 -17.293 -3.277 1.868 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -17.219 -2.138 4.486 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -18.106 -1.088 3.398 1.00 0.00 H new HETATM 374 N NH2 A 23 -19.076 -4.042 2.752 1.00 0.00 N TER 377 NH2 A 23