USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 233 hydrogens (6 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 NoAdj-H: A 181 HSL H2 : A 181 HSL N : A 180 ARG C :(H bumps) USER MOD NoAdj-H: A 181 HSL H : A 181 HSL N : A 180 ARG C :(H bumps) USER MOD Single : A 157 GLN : amide:sc= 0 X(o=0,f=-0.027) USER MOD Single : A 158 SER OG : rot 180:sc= 0 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 -12.830 -0.164 -13.125 1.00 0.00 N ATOM 2 CA PHE A 155 -12.898 -0.064 -11.643 1.00 0.00 C ATOM 3 C PHE A 155 -12.619 1.362 -11.174 1.00 0.00 C ATOM 4 O PHE A 155 -12.557 2.289 -11.981 1.00 0.00 O ATOM 5 CB PHE A 155 -11.875 -1.030 -11.043 1.00 0.00 C ATOM 6 CG PHE A 155 -10.454 -0.692 -11.396 1.00 0.00 C ATOM 7 CD1 PHE A 155 -9.937 -1.024 -12.638 1.00 0.00 C ATOM 8 CD2 PHE A 155 -9.637 -0.042 -10.485 1.00 0.00 C ATOM 9 CE1 PHE A 155 -8.630 -0.713 -12.965 1.00 0.00 C ATOM 10 CE2 PHE A 155 -8.331 0.272 -10.807 1.00 0.00 C ATOM 11 CZ PHE A 155 -7.826 -0.064 -12.048 1.00 0.00 C ATOM 0 HA PHE A 155 -13.902 -0.327 -11.310 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -11.981 -1.032 -9.958 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -12.096 -2.041 -11.387 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -10.562 -1.531 -13.358 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -10.026 0.222 -9.513 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -8.238 -0.977 -13.936 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -7.705 0.780 -10.089 1.00 0.00 H new ATOM 0 HZ PHE A 155 -6.805 0.180 -12.301 1.00 0.00 H new ATOM 23 N LEU A 156 -12.446 1.528 -9.866 1.00 0.00 N ATOM 24 CA LEU A 156 -12.171 2.837 -9.288 1.00 0.00 C ATOM 25 C LEU A 156 -11.632 2.699 -7.869 1.00 0.00 C ATOM 26 O LEU A 156 -12.008 1.783 -7.138 1.00 0.00 O ATOM 27 CB LEU A 156 -13.439 3.696 -9.282 1.00 0.00 C ATOM 28 CG LEU A 156 -13.783 4.356 -10.617 1.00 0.00 C ATOM 29 CD1 LEU A 156 -14.863 3.568 -11.344 1.00 0.00 C ATOM 30 CD2 LEU A 156 -14.228 5.796 -10.403 1.00 0.00 C ATOM 0 H LEU A 156 -12.492 0.769 -9.186 1.00 0.00 H new ATOM 0 HA LEU A 156 -11.414 3.325 -9.902 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -14.279 3.073 -8.975 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -13.328 4.475 -8.528 1.00 0.00 H new ATOM 0 HG LEU A 156 -12.886 4.360 -11.236 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -15.093 4.055 -12.292 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -14.509 2.555 -11.533 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -15.762 3.529 -10.729 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -14.469 6.249 -11.365 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -15.110 5.813 -9.763 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -13.424 6.358 -9.928 1.00 0.00 H new ATOM 42 N GLN A 157 -10.748 3.615 -7.483 1.00 0.00 N ATOM 43 CA GLN A 157 -10.159 3.592 -6.151 1.00 0.00 C ATOM 44 C GLN A 157 -9.338 4.851 -5.904 1.00 0.00 C ATOM 45 O GLN A 157 -8.139 4.886 -6.181 1.00 0.00 O ATOM 46 CB GLN A 157 -9.284 2.349 -5.976 1.00 0.00 C ATOM 47 CG GLN A 157 -9.828 1.364 -4.954 1.00 0.00 C ATOM 48 CD GLN A 157 -8.926 0.160 -4.766 1.00 0.00 C ATOM 49 OE1 GLN A 157 -8.072 0.141 -3.880 1.00 0.00 O ATOM 50 NE2 GLN A 157 -9.109 -0.853 -5.605 1.00 0.00 N ATOM 0 H GLN A 157 -10.425 4.381 -8.074 1.00 0.00 H new ATOM 0 HA GLN A 157 -10.968 3.558 -5.421 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -9.185 1.845 -6.938 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -8.283 2.658 -5.674 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -9.954 1.871 -3.998 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -10.816 1.028 -5.269 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -9.829 -0.795 -6.325 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -8.530 -1.689 -5.529 1.00 0.00 H new ATOM 59 N SER A 158 -9.992 5.883 -5.380 1.00 0.00 N ATOM 60 CA SER A 158 -9.335 7.157 -5.084 1.00 0.00 C ATOM 61 C SER A 158 -9.168 8.009 -6.329 1.00 0.00 C ATOM 62 O SER A 158 -9.574 9.170 -6.370 1.00 0.00 O ATOM 63 CB SER A 158 -7.973 6.929 -4.420 1.00 0.00 C ATOM 64 OG SER A 158 -7.562 8.077 -3.697 1.00 0.00 O ATOM 0 H SER A 158 -10.985 5.863 -5.149 1.00 0.00 H new ATOM 0 HA SER A 158 -9.982 7.695 -4.391 1.00 0.00 H new ATOM 0 HB2 SER A 158 -8.031 6.073 -3.748 1.00 0.00 H new ATOM 0 HB3 SER A 158 -7.230 6.688 -5.180 1.00 0.00 H new ATOM 0 HG SER A 158 -6.691 7.907 -3.281 1.00 0.00 H new ATOM 70 N ASP A 159 -8.564 7.419 -7.332 1.00 0.00 N ATOM 71 CA ASP A 159 -8.319 8.095 -8.597 1.00 0.00 C ATOM 72 C ASP A 159 -7.933 7.095 -9.678 1.00 0.00 C ATOM 73 O ASP A 159 -8.197 7.315 -10.859 1.00 0.00 O ATOM 74 CB ASP A 159 -7.216 9.143 -8.434 1.00 0.00 C ATOM 75 CG ASP A 159 -7.543 10.442 -9.143 1.00 0.00 C ATOM 76 OD1 ASP A 159 -8.737 10.804 -9.198 1.00 0.00 O ATOM 77 OD2 ASP A 159 -6.605 11.098 -9.643 1.00 0.00 O ATOM 0 H ASP A 159 -8.226 6.457 -7.301 1.00 0.00 H new ATOM 0 HA ASP A 159 -9.240 8.594 -8.901 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -7.060 9.340 -7.373 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -6.280 8.745 -8.825 1.00 0.00 H new ATOM 82 N VAL A 160 -7.295 6.000 -9.258 1.00 0.00 N ATOM 83 CA VAL A 160 -6.852 4.947 -10.168 1.00 0.00 C ATOM 84 C VAL A 160 -5.509 5.309 -10.796 1.00 0.00 C ATOM 85 O VAL A 160 -4.549 4.541 -10.722 1.00 0.00 O ATOM 86 CB VAL A 160 -7.886 4.673 -11.276 1.00 0.00 C ATOM 87 CG1 VAL A 160 -7.393 3.589 -12.224 1.00 0.00 C ATOM 88 CG2 VAL A 160 -9.227 4.292 -10.669 1.00 0.00 C ATOM 0 H VAL A 160 -7.072 5.821 -8.279 1.00 0.00 H new ATOM 0 HA VAL A 160 -6.742 4.038 -9.576 1.00 0.00 H new ATOM 0 HB VAL A 160 -8.018 5.588 -11.854 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -8.141 3.414 -12.997 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -6.460 3.908 -12.688 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -7.225 2.667 -11.667 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -9.946 4.102 -11.466 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -9.110 3.393 -10.063 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -9.587 5.108 -10.042 1.00 0.00 H new ATOM 98 N PHE A 161 -5.444 6.493 -11.399 1.00 0.00 N ATOM 99 CA PHE A 161 -4.217 6.978 -12.025 1.00 0.00 C ATOM 100 C PHE A 161 -3.205 7.433 -10.974 1.00 0.00 C ATOM 101 O PHE A 161 -2.434 8.362 -11.206 1.00 0.00 O ATOM 102 CB PHE A 161 -4.530 8.130 -12.980 1.00 0.00 C ATOM 103 CG PHE A 161 -5.532 7.777 -14.041 1.00 0.00 C ATOM 104 CD1 PHE A 161 -6.891 7.854 -13.782 1.00 0.00 C ATOM 105 CD2 PHE A 161 -5.114 7.369 -15.298 1.00 0.00 C ATOM 106 CE1 PHE A 161 -7.816 7.529 -14.758 1.00 0.00 C ATOM 107 CE2 PHE A 161 -6.034 7.044 -16.277 1.00 0.00 C ATOM 108 CZ PHE A 161 -7.386 7.123 -16.006 1.00 0.00 C ATOM 0 H PHE A 161 -6.231 7.138 -11.468 1.00 0.00 H new ATOM 0 HA PHE A 161 -3.779 6.154 -12.588 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -4.906 8.976 -12.404 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -3.606 8.455 -13.458 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -7.232 8.171 -12.808 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -4.058 7.304 -15.515 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -8.873 7.593 -14.544 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -5.696 6.729 -17.253 1.00 0.00 H new ATOM 0 HZ PHE A 161 -8.106 6.868 -16.769 1.00 0.00 H new ATOM 118 N PHE A 162 -3.218 6.771 -9.821 1.00 0.00 N ATOM 119 CA PHE A 162 -2.309 7.099 -8.727 1.00 0.00 C ATOM 120 C PHE A 162 -2.317 6.015 -7.650 1.00 0.00 C ATOM 121 O PHE A 162 -1.442 5.990 -6.786 1.00 0.00 O ATOM 122 CB PHE A 162 -2.680 8.437 -8.097 1.00 0.00 C ATOM 123 CG PHE A 162 -2.141 9.625 -8.841 1.00 0.00 C ATOM 124 CD1 PHE A 162 -0.817 9.659 -9.250 1.00 0.00 C ATOM 125 CD2 PHE A 162 -2.957 10.704 -9.135 1.00 0.00 C ATOM 126 CE1 PHE A 162 -0.317 10.749 -9.936 1.00 0.00 C ATOM 127 CE2 PHE A 162 -2.463 11.797 -9.822 1.00 0.00 C ATOM 128 CZ PHE A 162 -1.142 11.819 -10.223 1.00 0.00 C ATOM 0 H PHE A 162 -3.853 5.999 -9.619 1.00 0.00 H new ATOM 0 HA PHE A 162 -1.307 7.164 -9.151 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -3.766 8.515 -8.044 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -2.308 8.462 -7.073 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -0.169 8.824 -9.030 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -3.991 10.692 -8.824 1.00 0.00 H new ATOM 0 HE1 PHE A 162 0.717 10.764 -10.247 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -3.110 12.633 -10.045 1.00 0.00 H new ATOM 0 HZ PHE A 162 -0.754 12.672 -10.760 1.00 0.00 H new ATOM 138 N LEU A 163 -3.290 5.105 -7.712 1.00 0.00 N ATOM 139 CA LEU A 163 -3.370 4.021 -6.750 1.00 0.00 C ATOM 140 C LEU A 163 -2.107 3.184 -6.862 1.00 0.00 C ATOM 141 O LEU A 163 -1.639 2.600 -5.885 1.00 0.00 O ATOM 142 CB LEU A 163 -4.610 3.162 -7.025 1.00 0.00 C ATOM 143 CG LEU A 163 -4.686 1.843 -6.252 1.00 0.00 C ATOM 144 CD1 LEU A 163 -5.604 1.980 -5.048 1.00 0.00 C ATOM 145 CD2 LEU A 163 -5.164 0.720 -7.161 1.00 0.00 C ATOM 0 H LEU A 163 -4.027 5.102 -8.417 1.00 0.00 H new ATOM 0 HA LEU A 163 -3.456 4.423 -5.740 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -5.497 3.751 -6.791 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -4.647 2.940 -8.092 1.00 0.00 H new ATOM 0 HG LEU A 163 -3.686 1.597 -5.895 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -5.645 1.032 -4.512 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -5.221 2.756 -4.385 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -6.605 2.251 -5.383 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -5.212 -0.210 -6.595 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -6.154 0.961 -7.548 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -4.468 0.604 -7.992 1.00 0.00 H new ATOM 157 N PHE A 164 -1.548 3.157 -8.071 1.00 0.00 N ATOM 158 CA PHE A 164 -0.321 2.423 -8.330 1.00 0.00 C ATOM 159 C PHE A 164 -0.429 0.983 -7.836 1.00 0.00 C ATOM 160 O PHE A 164 0.582 0.337 -7.561 1.00 0.00 O ATOM 161 CB PHE A 164 0.851 3.135 -7.655 1.00 0.00 C ATOM 162 CG PHE A 164 2.198 2.606 -8.061 1.00 0.00 C ATOM 163 CD1 PHE A 164 2.464 2.285 -9.383 1.00 0.00 C ATOM 164 CD2 PHE A 164 3.198 2.429 -7.119 1.00 0.00 C ATOM 165 CE1 PHE A 164 3.702 1.798 -9.757 1.00 0.00 C ATOM 166 CE2 PHE A 164 4.438 1.941 -7.486 1.00 0.00 C ATOM 167 CZ PHE A 164 4.689 1.626 -8.807 1.00 0.00 C ATOM 0 H PHE A 164 -1.930 3.638 -8.885 1.00 0.00 H new ATOM 0 HA PHE A 164 -0.152 2.392 -9.406 1.00 0.00 H new ATOM 0 HB2 PHE A 164 0.803 4.198 -7.891 1.00 0.00 H new ATOM 0 HB3 PHE A 164 0.746 3.043 -6.574 1.00 0.00 H new ATOM 0 HD1 PHE A 164 1.695 2.417 -10.129 1.00 0.00 H new ATOM 0 HD2 PHE A 164 3.006 2.675 -6.085 1.00 0.00 H new ATOM 0 HE1 PHE A 164 3.897 1.552 -10.790 1.00 0.00 H new ATOM 0 HE2 PHE A 164 5.209 1.806 -6.742 1.00 0.00 H new ATOM 0 HZ PHE A 164 5.657 1.245 -9.097 1.00 0.00 H new ATOM 177 N LEU A 165 -1.666 0.492 -7.723 1.00 0.00 N ATOM 178 CA LEU A 165 -1.928 -0.870 -7.260 1.00 0.00 C ATOM 179 C LEU A 165 -1.923 -0.957 -5.739 1.00 0.00 C ATOM 180 O LEU A 165 -2.445 -1.915 -5.168 1.00 0.00 O ATOM 181 CB LEU A 165 -0.894 -1.853 -7.816 1.00 0.00 C ATOM 182 CG LEU A 165 -1.468 -3.168 -8.345 1.00 0.00 C ATOM 183 CD1 LEU A 165 -2.348 -3.827 -7.293 1.00 0.00 C ATOM 184 CD2 LEU A 165 -2.253 -2.930 -9.626 1.00 0.00 C ATOM 0 H LEU A 165 -2.507 1.024 -7.948 1.00 0.00 H new ATOM 0 HA LEU A 165 -2.918 -1.138 -7.628 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -0.347 -1.363 -8.621 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -0.172 -2.079 -7.031 1.00 0.00 H new ATOM 0 HG LEU A 165 -0.640 -3.840 -8.570 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -2.748 -4.761 -7.687 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -1.757 -4.033 -6.401 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -3.171 -3.160 -7.037 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -2.654 -3.877 -9.988 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -3.074 -2.241 -9.427 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -1.595 -2.502 -10.382 1.00 0.00 H new ATOM 196 N LEU A 166 -1.311 0.022 -5.081 1.00 0.00 N ATOM 197 CA LEU A 166 -1.229 0.005 -3.634 1.00 0.00 C ATOM 198 C LEU A 166 -0.773 1.356 -3.082 1.00 0.00 C ATOM 199 O LEU A 166 0.411 1.550 -2.805 1.00 0.00 O ATOM 200 CB LEU A 166 -0.265 -1.103 -3.206 1.00 0.00 C ATOM 201 CG LEU A 166 -0.832 -2.097 -2.189 1.00 0.00 C ATOM 202 CD1 LEU A 166 -0.468 -3.523 -2.574 1.00 0.00 C ATOM 203 CD2 LEU A 166 -0.328 -1.776 -0.791 1.00 0.00 C ATOM 0 H LEU A 166 -0.870 0.827 -5.525 1.00 0.00 H new ATOM 0 HA LEU A 166 -2.221 -0.190 -3.227 1.00 0.00 H new ATOM 0 HB2 LEU A 166 0.049 -1.653 -4.093 1.00 0.00 H new ATOM 0 HB3 LEU A 166 0.628 -0.643 -2.783 1.00 0.00 H new ATOM 0 HG LEU A 166 -1.918 -2.008 -2.191 1.00 0.00 H new ATOM 0 HD11 LEU A 166 -0.880 -4.215 -1.839 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -0.880 -3.751 -3.557 1.00 0.00 H new ATOM 0 HD13 LEU A 166 0.617 -3.627 -2.602 1.00 0.00 H new ATOM 0 HD21 LEU A 166 -0.741 -2.493 -0.082 1.00 0.00 H new ATOM 0 HD22 LEU A 166 0.760 -1.835 -0.774 1.00 0.00 H new ATOM 0 HD23 LEU A 166 -0.641 -0.769 -0.514 1.00 0.00 H new ATOM 215 N PRO A 167 -1.707 2.311 -2.911 1.00 0.00 N ATOM 216 CA PRO A 167 -1.402 3.640 -2.388 1.00 0.00 C ATOM 217 C PRO A 167 -0.378 3.613 -1.257 1.00 0.00 C ATOM 218 O PRO A 167 0.568 4.400 -1.248 1.00 0.00 O ATOM 219 CB PRO A 167 -2.754 4.159 -1.874 1.00 0.00 C ATOM 220 CG PRO A 167 -3.786 3.142 -2.267 1.00 0.00 C ATOM 221 CD PRO A 167 -3.133 2.176 -3.216 1.00 0.00 C ATOM 0 HA PRO A 167 -0.955 4.271 -3.156 1.00 0.00 H new ATOM 0 HB2 PRO A 167 -2.732 4.289 -0.792 1.00 0.00 H new ATOM 0 HB3 PRO A 167 -2.985 5.132 -2.308 1.00 0.00 H new ATOM 0 HG2 PRO A 167 -4.163 2.620 -1.388 1.00 0.00 H new ATOM 0 HG3 PRO A 167 -4.640 3.626 -2.741 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -3.483 1.156 -3.055 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -3.347 2.427 -4.255 1.00 0.00 H new ATOM 229 N PRO A 168 -0.557 2.715 -0.277 1.00 0.00 N ATOM 230 CA PRO A 168 0.344 2.602 0.862 1.00 0.00 C ATOM 231 C PRO A 168 1.485 1.618 0.616 1.00 0.00 C ATOM 232 O PRO A 168 1.429 0.467 1.044 1.00 0.00 O ATOM 233 CB PRO A 168 -0.596 2.089 1.940 1.00 0.00 C ATOM 234 CG PRO A 168 -1.520 1.174 1.210 1.00 0.00 C ATOM 235 CD PRO A 168 -1.665 1.741 -0.183 1.00 0.00 C ATOM 0 HA PRO A 168 0.850 3.537 1.103 1.00 0.00 H new ATOM 0 HB2 PRO A 168 -0.053 1.564 2.726 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -1.138 2.905 2.418 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -1.119 0.161 1.178 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -2.487 1.118 1.710 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -1.582 0.964 -0.943 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -2.634 2.221 -0.322 1.00 0.00 H new ATOM 243 N ILE A 169 2.517 2.085 -0.076 1.00 0.00 N ATOM 244 CA ILE A 169 3.676 1.251 -0.384 1.00 0.00 C ATOM 245 C ILE A 169 4.582 1.080 0.832 1.00 0.00 C ATOM 246 O ILE A 169 5.195 0.032 1.016 1.00 0.00 O ATOM 247 CB ILE A 169 4.509 1.845 -1.533 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.727 3.337 -1.308 1.00 0.00 C ATOM 249 CG2 ILE A 169 3.826 1.595 -2.870 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.873 3.912 -2.113 1.00 0.00 C ATOM 0 H ILE A 169 2.577 3.038 -0.436 1.00 0.00 H new ATOM 0 HA ILE A 169 3.283 0.279 -0.684 1.00 0.00 H new ATOM 0 HB ILE A 169 5.482 1.353 -1.551 1.00 0.00 H new ATOM 0 HG12 ILE A 169 3.812 3.871 -1.562 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.915 3.512 -0.249 1.00 0.00 H new ATOM 0 HG21 ILE A 169 4.429 2.022 -3.672 1.00 0.00 H new ATOM 0 HG22 ILE A 169 3.718 0.522 -3.029 1.00 0.00 H new ATOM 0 HG23 ILE A 169 2.841 2.062 -2.868 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.968 4.977 -1.901 1.00 0.00 H new ATOM 0 HD12 ILE A 169 6.799 3.404 -1.842 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.679 3.769 -3.176 1.00 0.00 H new ATOM 262 N ILE A 170 4.665 2.125 1.644 1.00 0.00 N ATOM 263 CA ILE A 170 5.502 2.120 2.842 1.00 0.00 C ATOM 264 C ILE A 170 4.872 1.305 3.968 1.00 0.00 C ATOM 265 O ILE A 170 5.507 0.412 4.530 1.00 0.00 O ATOM 266 CB ILE A 170 5.762 3.554 3.343 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.303 4.424 2.207 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.731 3.542 4.518 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.250 5.297 1.562 1.00 0.00 C ATOM 0 H ILE A 170 4.158 2.997 1.494 1.00 0.00 H new ATOM 0 HA ILE A 170 6.448 1.657 2.560 1.00 0.00 H new ATOM 0 HB ILE A 170 4.818 3.979 3.684 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.102 5.057 2.594 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.746 3.781 1.447 1.00 0.00 H new ATOM 0 HG21 ILE A 170 6.903 4.563 4.858 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.308 2.954 5.333 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.677 3.100 4.205 1.00 0.00 H new ATOM 0 HD11 ILE A 170 5.704 5.886 0.765 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.462 4.669 1.145 1.00 0.00 H new ATOM 0 HD13 ILE A 170 4.824 5.966 2.310 1.00 0.00 H new ATOM 281 N LEU A 171 3.622 1.612 4.297 1.00 0.00 N ATOM 282 CA LEU A 171 2.923 0.895 5.356 1.00 0.00 C ATOM 283 C LEU A 171 2.705 -0.556 4.946 1.00 0.00 C ATOM 284 O LEU A 171 3.050 -1.481 5.679 1.00 0.00 O ATOM 285 CB LEU A 171 1.579 1.563 5.657 1.00 0.00 C ATOM 286 CG LEU A 171 1.609 3.093 5.687 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.894 3.669 4.475 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.985 3.616 6.973 1.00 0.00 C ATOM 0 H LEU A 171 3.075 2.347 3.849 1.00 0.00 H new ATOM 0 HA LEU A 171 3.534 0.922 6.258 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.856 1.244 4.907 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.219 1.203 6.621 1.00 0.00 H new ATOM 0 HG LEU A 171 2.650 3.414 5.654 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.927 4.758 4.516 1.00 0.00 H new ATOM 0 HD12 LEU A 171 1.386 3.325 3.565 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -0.144 3.337 4.474 1.00 0.00 H new ATOM 0 HD21 LEU A 171 1.016 4.706 6.975 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.051 3.282 7.037 1.00 0.00 H new ATOM 0 HD23 LEU A 171 1.542 3.235 7.829 1.00 0.00 H new ATOM 300 N ASP A 172 2.145 -0.739 3.758 1.00 0.00 N ATOM 301 CA ASP A 172 1.888 -2.066 3.220 1.00 0.00 C ATOM 302 C ASP A 172 3.177 -2.736 2.739 1.00 0.00 C ATOM 303 O ASP A 172 3.139 -3.844 2.201 1.00 0.00 O ATOM 304 CB ASP A 172 0.882 -1.987 2.070 1.00 0.00 C ATOM 305 CG ASP A 172 -0.046 -3.185 2.032 1.00 0.00 C ATOM 306 OD1 ASP A 172 -1.083 -3.155 2.728 1.00 0.00 O ATOM 307 OD2 ASP A 172 0.263 -4.153 1.306 1.00 0.00 O ATOM 0 H ASP A 172 1.858 0.023 3.144 1.00 0.00 H new ATOM 0 HA ASP A 172 1.471 -2.673 4.023 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.291 -1.076 2.169 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.420 -1.917 1.124 1.00 0.00 H new ATOM 312 N ALA A 173 4.320 -2.075 2.937 1.00 0.00 N ATOM 313 CA ALA A 173 5.597 -2.640 2.520 1.00 0.00 C ATOM 314 C ALA A 173 5.971 -3.790 3.444 1.00 0.00 C ATOM 315 O ALA A 173 6.039 -4.945 3.027 1.00 0.00 O ATOM 316 CB ALA A 173 6.687 -1.578 2.529 1.00 0.00 C ATOM 0 H ALA A 173 4.384 -1.158 3.379 1.00 0.00 H new ATOM 0 HA ALA A 173 5.500 -3.014 1.501 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.631 -2.023 2.214 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.418 -0.775 1.843 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.794 -1.175 3.536 1.00 0.00 H new ATOM 322 N GLY A 174 6.179 -3.459 4.712 1.00 0.00 N ATOM 323 CA GLY A 174 6.507 -4.462 5.704 1.00 0.00 C ATOM 324 C GLY A 174 5.387 -4.625 6.717 1.00 0.00 C ATOM 325 O GLY A 174 5.381 -5.574 7.501 1.00 0.00 O ATOM 0 H GLY A 174 6.126 -2.506 5.072 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.696 -5.416 5.211 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.426 -4.181 6.218 1.00 0.00 H new ATOM 329 N TYR A 175 4.430 -3.695 6.687 1.00 0.00 N ATOM 330 CA TYR A 175 3.283 -3.721 7.591 1.00 0.00 C ATOM 331 C TYR A 175 3.675 -3.347 9.020 1.00 0.00 C ATOM 332 O TYR A 175 3.101 -2.429 9.606 1.00 0.00 O ATOM 333 CB TYR A 175 2.621 -5.101 7.578 1.00 0.00 C ATOM 334 CG TYR A 175 1.212 -5.102 8.127 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.966 -4.809 9.463 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.127 -5.394 7.309 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.320 -4.809 9.969 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.162 -5.395 7.808 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.380 -5.102 9.138 1.00 0.00 C ATOM 340 OH TYR A 175 -2.661 -5.102 9.637 1.00 0.00 O ATOM 0 H TYR A 175 4.430 -2.908 6.038 1.00 0.00 H new ATOM 0 HA TYR A 175 2.573 -2.976 7.232 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.604 -5.477 6.555 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.230 -5.792 8.161 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.794 -4.577 10.117 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.294 -5.624 6.267 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -0.494 -4.581 11.010 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.995 -5.624 7.159 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.291 -5.327 8.921 1.00 0.00 H new ATOM 350 N PHE A 176 4.644 -4.065 9.584 1.00 0.00 N ATOM 351 CA PHE A 176 5.085 -3.802 10.951 1.00 0.00 C ATOM 352 C PHE A 176 6.290 -2.859 10.988 1.00 0.00 C ATOM 353 O PHE A 176 7.029 -2.827 11.972 1.00 0.00 O ATOM 354 CB PHE A 176 5.415 -5.122 11.665 1.00 0.00 C ATOM 355 CG PHE A 176 6.829 -5.602 11.468 1.00 0.00 C ATOM 356 CD1 PHE A 176 7.450 -5.498 10.232 1.00 0.00 C ATOM 357 CD2 PHE A 176 7.536 -6.158 12.522 1.00 0.00 C ATOM 358 CE1 PHE A 176 8.747 -5.940 10.053 1.00 0.00 C ATOM 359 CE2 PHE A 176 8.832 -6.601 12.349 1.00 0.00 C ATOM 360 CZ PHE A 176 9.439 -6.492 11.113 1.00 0.00 C ATOM 0 H PHE A 176 5.136 -4.828 9.119 1.00 0.00 H new ATOM 0 HA PHE A 176 4.267 -3.307 11.474 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.232 -4.999 12.732 1.00 0.00 H new ATOM 0 HB3 PHE A 176 4.730 -5.893 11.311 1.00 0.00 H new ATOM 0 HD1 PHE A 176 6.914 -5.067 9.400 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.067 -6.246 13.491 1.00 0.00 H new ATOM 0 HE1 PHE A 176 9.219 -5.854 9.085 1.00 0.00 H new ATOM 0 HE2 PHE A 176 9.371 -7.033 13.180 1.00 0.00 H new ATOM 0 HZ PHE A 176 10.453 -6.838 10.976 1.00 0.00 H new ATOM 370 N LEU A 177 6.479 -2.089 9.922 1.00 0.00 N ATOM 371 CA LEU A 177 7.592 -1.147 9.854 1.00 0.00 C ATOM 372 C LEU A 177 7.202 0.207 10.449 1.00 0.00 C ATOM 373 O LEU A 177 7.937 0.767 11.263 1.00 0.00 O ATOM 374 CB LEU A 177 8.067 -0.965 8.411 1.00 0.00 C ATOM 375 CG LEU A 177 8.013 -2.224 7.546 1.00 0.00 C ATOM 376 CD1 LEU A 177 8.509 -1.924 6.140 1.00 0.00 C ATOM 377 CD2 LEU A 177 8.832 -3.340 8.176 1.00 0.00 C ATOM 0 H LEU A 177 5.880 -2.098 9.097 1.00 0.00 H new ATOM 0 HA LEU A 177 8.411 -1.563 10.442 1.00 0.00 H new ATOM 0 HB2 LEU A 177 7.459 -0.193 7.940 1.00 0.00 H new ATOM 0 HB3 LEU A 177 9.093 -0.597 8.426 1.00 0.00 H new ATOM 0 HG LEU A 177 6.976 -2.555 7.482 1.00 0.00 H new ATOM 0 HD11 LEU A 177 8.464 -2.831 5.537 1.00 0.00 H new ATOM 0 HD12 LEU A 177 7.880 -1.157 5.688 1.00 0.00 H new ATOM 0 HD13 LEU A 177 9.539 -1.569 6.185 1.00 0.00 H new ATOM 0 HD21 LEU A 177 8.782 -4.228 7.546 1.00 0.00 H new ATOM 0 HD22 LEU A 177 9.870 -3.021 8.271 1.00 0.00 H new ATOM 0 HD23 LEU A 177 8.432 -3.572 9.163 1.00 0.00 H new ATOM 389 N PRO A 178 6.037 0.756 10.054 1.00 0.00 N ATOM 390 CA PRO A 178 5.565 2.051 10.561 1.00 0.00 C ATOM 391 C PRO A 178 5.447 2.073 12.082 1.00 0.00 C ATOM 392 O PRO A 178 5.431 3.139 12.697 1.00 0.00 O ATOM 393 CB PRO A 178 4.183 2.209 9.917 1.00 0.00 C ATOM 394 CG PRO A 178 4.218 1.330 8.716 1.00 0.00 C ATOM 395 CD PRO A 178 5.090 0.167 9.089 1.00 0.00 C ATOM 0 HA PRO A 178 6.258 2.856 10.317 1.00 0.00 H new ATOM 0 HB2 PRO A 178 3.391 1.909 10.603 1.00 0.00 H new ATOM 0 HB3 PRO A 178 3.991 3.246 9.642 1.00 0.00 H new ATOM 0 HG2 PRO A 178 3.216 0.997 8.445 1.00 0.00 H new ATOM 0 HG3 PRO A 178 4.621 1.861 7.854 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.513 -0.643 9.534 1.00 0.00 H new ATOM 0 HD3 PRO A 178 5.604 -0.247 8.221 1.00 0.00 H new ATOM 403 N LEU A 179 5.363 0.889 12.684 1.00 0.00 N ATOM 404 CA LEU A 179 5.243 0.777 14.134 1.00 0.00 C ATOM 405 C LEU A 179 6.568 1.090 14.830 1.00 0.00 C ATOM 406 O LEU A 179 6.625 1.179 16.057 1.00 0.00 O ATOM 407 CB LEU A 179 4.772 -0.627 14.520 1.00 0.00 C ATOM 408 CG LEU A 179 3.282 -0.892 14.303 1.00 0.00 C ATOM 409 CD1 LEU A 179 2.913 -0.702 12.840 1.00 0.00 C ATOM 410 CD2 LEU A 179 2.918 -2.293 14.769 1.00 0.00 C ATOM 0 H LEU A 179 5.376 -0.004 12.191 1.00 0.00 H new ATOM 0 HA LEU A 179 4.505 1.509 14.463 1.00 0.00 H new ATOM 0 HB2 LEU A 179 5.343 -1.356 13.945 1.00 0.00 H new ATOM 0 HB3 LEU A 179 5.006 -0.796 15.571 1.00 0.00 H new ATOM 0 HG LEU A 179 2.714 -0.174 14.895 1.00 0.00 H new ATOM 0 HD11 LEU A 179 1.849 -0.895 12.705 1.00 0.00 H new ATOM 0 HD12 LEU A 179 3.137 0.321 12.538 1.00 0.00 H new ATOM 0 HD13 LEU A 179 3.488 -1.396 12.227 1.00 0.00 H new ATOM 0 HD21 LEU A 179 1.854 -2.465 14.607 1.00 0.00 H new ATOM 0 HD22 LEU A 179 3.494 -3.026 14.204 1.00 0.00 H new ATOM 0 HD23 LEU A 179 3.145 -2.394 15.830 1.00 0.00 H new ATOM 422 N ARG A 180 7.629 1.260 14.046 1.00 0.00 N ATOM 423 CA ARG A 180 8.944 1.566 14.594 1.00 0.00 C ATOM 424 C ARG A 180 9.745 2.409 13.608 1.00 0.00 C ATOM 425 O ARG A 180 10.927 2.150 13.365 1.00 0.00 O ATOM 426 CB ARG A 180 9.702 0.276 14.917 1.00 0.00 C ATOM 427 CG ARG A 180 9.284 -0.360 16.235 1.00 0.00 C ATOM 428 CD ARG A 180 8.678 -1.740 16.026 1.00 0.00 C ATOM 429 NE ARG A 180 7.460 -1.928 16.811 1.00 0.00 N ATOM 430 CZ ARG A 180 7.452 -2.217 18.110 1.00 0.00 C ATOM 431 NH1 ARG A 180 8.593 -2.351 18.775 1.00 0.00 N ATOM 432 NH2 ARG A 180 6.298 -2.374 18.746 1.00 0.00 N ATOM 0 H ARG A 180 7.602 1.191 13.029 1.00 0.00 H new ATOM 0 HA ARG A 180 8.810 2.133 15.515 1.00 0.00 H new ATOM 0 HB2 ARG A 180 9.544 -0.440 14.111 1.00 0.00 H new ATOM 0 HB3 ARG A 180 10.770 0.490 14.949 1.00 0.00 H new ATOM 0 HG2 ARG A 180 10.150 -0.438 16.892 1.00 0.00 H new ATOM 0 HG3 ARG A 180 8.561 0.283 16.736 1.00 0.00 H new ATOM 0 HD2 ARG A 180 8.453 -1.881 14.969 1.00 0.00 H new ATOM 0 HD3 ARG A 180 9.408 -2.502 16.301 1.00 0.00 H new ATOM 0 HE ARG A 180 6.563 -1.832 16.335 1.00 0.00 H new ATOM 0 HH11 ARG A 180 9.483 -2.232 18.290 1.00 0.00 H new ATOM 0 HH12 ARG A 180 8.580 -2.573 19.771 1.00 0.00 H new ATOM 0 HH21 ARG A 180 5.419 -2.273 18.239 1.00 0.00 H new ATOM 0 HH22 ARG A 180 6.290 -2.596 19.742 1.00 0.00 H new HETATM 446 N HSL A 181 9.050 3.453 13.029 1.00 0.00 N HETATM 447 CA HSL A 181 9.654 4.350 12.068 1.00 0.00 C HETATM 448 C HSL A 181 9.671 5.793 12.559 1.00 0.00 C HETATM 449 O HSL A 181 9.904 6.183 13.678 1.00 0.00 O HETATM 450 CB HSL A 181 8.900 4.444 10.754 1.00 0.00 C HETATM 451 CG HSL A 181 9.152 5.887 10.343 1.00 0.00 C HETATM 452 OD HSL A 181 9.377 6.604 11.529 1.00 0.00 O HETATM 0 HG3 HSL A 181 10.013 5.957 9.678 1.00 0.00 H new HETATM 0 HG2 HSL A 181 8.297 6.291 9.801 1.00 0.00 H new HETATM 0 HB3 HSL A 181 9.279 3.738 10.015 1.00 0.00 H new HETATM 0 HB2 HSL A 181 7.837 4.235 10.878 1.00 0.00 H new HETATM 0 HA HSL A 181 10.648 3.922 11.935 1.00 0.00 H new TER 459 HSL A 181