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= -0.229 X(o=-0.23,f=-0.032) 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 -8.524 8.779 4.876 1.00 0.00 N ATOM 2 CA PHE A 155 -9.470 7.868 4.180 1.00 0.00 C ATOM 3 C PHE A 155 -8.779 7.118 3.045 1.00 0.00 C ATOM 4 O PHE A 155 -7.870 7.647 2.407 1.00 0.00 O ATOM 5 CB PHE A 155 -10.635 8.697 3.633 1.00 0.00 C ATOM 6 CG PHE A 155 -11.216 9.652 4.639 1.00 0.00 C ATOM 7 CD1 PHE A 155 -11.458 9.244 5.942 1.00 0.00 C ATOM 8 CD2 PHE A 155 -11.519 10.955 4.280 1.00 0.00 C ATOM 9 CE1 PHE A 155 -11.991 10.120 6.868 1.00 0.00 C ATOM 10 CE2 PHE A 155 -12.053 11.835 5.202 1.00 0.00 C ATOM 11 CZ PHE A 155 -12.290 11.417 6.497 1.00 0.00 C ATOM 0 HA PHE A 155 -9.838 7.126 4.889 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -10.294 9.260 2.764 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -11.419 8.023 3.288 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -11.227 8.231 6.236 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -11.336 11.287 3.269 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -12.174 9.791 7.880 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -12.285 12.849 4.910 1.00 0.00 H new ATOM 0 HZ PHE A 155 -12.708 12.103 7.219 1.00 0.00 H new ATOM 23 N LEU A 156 -9.220 5.888 2.801 1.00 0.00 N ATOM 24 CA LEU A 156 -8.650 5.058 1.748 1.00 0.00 C ATOM 25 C LEU A 156 -9.592 3.914 1.392 1.00 0.00 C ATOM 26 O LEU A 156 -9.426 2.790 1.866 1.00 0.00 O ATOM 27 CB LEU A 156 -7.297 4.488 2.183 1.00 0.00 C ATOM 28 CG LEU A 156 -6.165 5.508 2.330 1.00 0.00 C ATOM 29 CD1 LEU A 156 -4.879 4.817 2.757 1.00 0.00 C ATOM 30 CD2 LEU A 156 -5.956 6.268 1.029 1.00 0.00 C ATOM 0 H LEU A 156 -9.975 5.443 3.322 1.00 0.00 H new ATOM 0 HA LEU A 156 -8.507 5.687 0.869 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -7.428 3.978 3.137 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -6.991 3.734 1.458 1.00 0.00 H new ATOM 0 HG LEU A 156 -6.446 6.224 3.103 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -4.084 5.556 2.857 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -5.034 4.319 3.714 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -4.596 4.079 2.006 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -5.147 6.988 1.154 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -5.698 5.567 0.235 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -6.873 6.795 0.764 1.00 0.00 H new ATOM 42 N GLN A 157 -10.583 4.207 0.556 1.00 0.00 N ATOM 43 CA GLN A 157 -11.550 3.191 0.142 1.00 0.00 C ATOM 44 C GLN A 157 -12.375 3.619 -1.078 1.00 0.00 C ATOM 45 O GLN A 157 -13.359 2.963 -1.419 1.00 0.00 O ATOM 46 CB GLN A 157 -12.487 2.862 1.306 1.00 0.00 C ATOM 47 CG GLN A 157 -13.166 1.508 1.179 1.00 0.00 C ATOM 48 CD GLN A 157 -12.299 0.373 1.685 1.00 0.00 C ATOM 49 OE1 GLN A 157 -12.041 -0.595 0.969 1.00 0.00 O ATOM 50 NE2 GLN A 157 -11.844 0.485 2.927 1.00 0.00 N ATOM 0 H GLN A 157 -10.739 5.131 0.154 1.00 0.00 H new ATOM 0 HA GLN A 157 -10.981 2.308 -0.147 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -11.920 2.888 2.236 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -13.251 3.637 1.376 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -14.103 1.521 1.736 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -13.419 1.329 0.134 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -12.082 1.305 3.485 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -11.256 -0.248 3.323 1.00 0.00 H new ATOM 59 N SER A 158 -11.973 4.699 -1.750 1.00 0.00 N ATOM 60 CA SER A 158 -12.689 5.158 -2.935 1.00 0.00 C ATOM 61 C SER A 158 -12.277 4.341 -4.147 1.00 0.00 C ATOM 62 O SER A 158 -13.075 4.070 -5.044 1.00 0.00 O ATOM 63 CB SER A 158 -12.433 6.649 -3.180 1.00 0.00 C ATOM 64 OG SER A 158 -12.565 6.975 -4.554 1.00 0.00 O ATOM 0 H SER A 158 -11.164 5.265 -1.495 1.00 0.00 H new ATOM 0 HA SER A 158 -13.757 5.020 -2.768 1.00 0.00 H new ATOM 0 HB2 SER A 158 -13.135 7.242 -2.594 1.00 0.00 H new ATOM 0 HB3 SER A 158 -11.432 6.910 -2.837 1.00 0.00 H new ATOM 0 HG SER A 158 -12.398 7.932 -4.681 1.00 0.00 H new ATOM 70 N ASP A 159 -11.020 3.954 -4.141 1.00 0.00 N ATOM 71 CA ASP A 159 -10.436 3.157 -5.204 1.00 0.00 C ATOM 72 C ASP A 159 -9.085 2.637 -4.748 1.00 0.00 C ATOM 73 O ASP A 159 -8.707 1.504 -5.038 1.00 0.00 O ATOM 74 CB ASP A 159 -10.284 3.992 -6.479 1.00 0.00 C ATOM 75 CG ASP A 159 -10.998 3.373 -7.665 1.00 0.00 C ATOM 76 OD1 ASP A 159 -10.919 2.137 -7.828 1.00 0.00 O ATOM 77 OD2 ASP A 159 -11.638 4.125 -8.430 1.00 0.00 O ATOM 0 H ASP A 159 -10.367 4.184 -3.392 1.00 0.00 H new ATOM 0 HA ASP A 159 -11.092 2.316 -5.428 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -10.678 4.993 -6.303 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -9.225 4.103 -6.713 1.00 0.00 H new ATOM 82 N VAL A 160 -8.372 3.492 -4.015 1.00 0.00 N ATOM 83 CA VAL A 160 -7.048 3.168 -3.476 1.00 0.00 C ATOM 84 C VAL A 160 -6.008 2.964 -4.587 1.00 0.00 C ATOM 85 O VAL A 160 -4.949 3.590 -4.574 1.00 0.00 O ATOM 86 CB VAL A 160 -7.102 1.939 -2.525 1.00 0.00 C ATOM 87 CG1 VAL A 160 -6.585 0.662 -3.184 1.00 0.00 C ATOM 88 CG2 VAL A 160 -6.324 2.227 -1.250 1.00 0.00 C ATOM 0 H VAL A 160 -8.695 4.430 -3.777 1.00 0.00 H new ATOM 0 HA VAL A 160 -6.729 4.029 -2.888 1.00 0.00 H new ATOM 0 HB VAL A 160 -8.151 1.769 -2.282 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -6.646 -0.164 -2.475 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -7.192 0.433 -4.060 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -5.548 0.804 -3.488 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -6.369 1.359 -0.592 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -5.284 2.440 -1.498 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -6.760 3.089 -0.744 1.00 0.00 H new ATOM 98 N PHE A 161 -6.316 2.095 -5.548 1.00 0.00 N ATOM 99 CA PHE A 161 -5.412 1.820 -6.660 1.00 0.00 C ATOM 100 C PHE A 161 -5.362 2.991 -7.642 1.00 0.00 C ATOM 101 O PHE A 161 -4.630 2.947 -8.631 1.00 0.00 O ATOM 102 CB PHE A 161 -5.843 0.546 -7.390 1.00 0.00 C ATOM 103 CG PHE A 161 -5.585 -0.709 -6.605 1.00 0.00 C ATOM 104 CD1 PHE A 161 -4.314 -1.255 -6.544 1.00 0.00 C ATOM 105 CD2 PHE A 161 -6.616 -1.343 -5.929 1.00 0.00 C ATOM 106 CE1 PHE A 161 -4.074 -2.409 -5.822 1.00 0.00 C ATOM 107 CE2 PHE A 161 -6.383 -2.496 -5.206 1.00 0.00 C ATOM 108 CZ PHE A 161 -5.110 -3.031 -5.152 1.00 0.00 C ATOM 0 H PHE A 161 -7.189 1.568 -5.577 1.00 0.00 H new ATOM 0 HA PHE A 161 -4.412 1.680 -6.249 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -6.907 0.610 -7.619 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -5.315 0.485 -8.342 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -3.501 -0.774 -7.067 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -7.613 -0.930 -5.968 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -3.078 -2.824 -5.782 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -7.195 -2.979 -4.683 1.00 0.00 H new ATOM 0 HZ PHE A 161 -4.925 -3.933 -4.588 1.00 0.00 H new ATOM 118 N PHE A 162 -6.139 4.037 -7.365 1.00 0.00 N ATOM 119 CA PHE A 162 -6.183 5.218 -8.223 1.00 0.00 C ATOM 120 C PHE A 162 -6.765 6.414 -7.474 1.00 0.00 C ATOM 121 O PHE A 162 -7.112 7.426 -8.083 1.00 0.00 O ATOM 122 CB PHE A 162 -7.027 4.952 -9.474 1.00 0.00 C ATOM 123 CG PHE A 162 -6.717 3.652 -10.159 1.00 0.00 C ATOM 124 CD1 PHE A 162 -7.387 2.492 -9.804 1.00 0.00 C ATOM 125 CD2 PHE A 162 -5.756 3.590 -11.155 1.00 0.00 C ATOM 126 CE1 PHE A 162 -7.104 1.293 -10.431 1.00 0.00 C ATOM 127 CE2 PHE A 162 -5.468 2.394 -11.784 1.00 0.00 C ATOM 128 CZ PHE A 162 -6.143 1.244 -11.422 1.00 0.00 C ATOM 0 H PHE A 162 -6.749 4.090 -6.549 1.00 0.00 H new ATOM 0 HA PHE A 162 -5.159 5.444 -8.520 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -8.081 4.962 -9.197 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -6.876 5.768 -10.181 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -8.138 2.525 -9.029 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -5.226 4.486 -11.443 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -7.634 0.396 -10.146 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -4.716 2.358 -12.558 1.00 0.00 H new ATOM 0 HZ PHE A 162 -5.920 0.308 -11.913 1.00 0.00 H new ATOM 138 N LEU A 163 -6.849 6.302 -6.151 1.00 0.00 N ATOM 139 CA LEU A 163 -7.365 7.383 -5.327 1.00 0.00 C ATOM 140 C LEU A 163 -6.377 8.536 -5.331 1.00 0.00 C ATOM 141 O LEU A 163 -6.757 9.706 -5.359 1.00 0.00 O ATOM 142 CB LEU A 163 -7.596 6.889 -3.899 1.00 0.00 C ATOM 143 CG LEU A 163 -9.039 6.983 -3.409 1.00 0.00 C ATOM 144 CD1 LEU A 163 -9.130 6.609 -1.937 1.00 0.00 C ATOM 145 CD2 LEU A 163 -9.594 8.381 -3.639 1.00 0.00 C ATOM 0 H LEU A 163 -6.566 5.472 -5.630 1.00 0.00 H new ATOM 0 HA LEU A 163 -8.317 7.725 -5.733 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -7.273 5.850 -3.833 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -6.961 7.464 -3.225 1.00 0.00 H new ATOM 0 HG LEU A 163 -9.640 6.277 -3.981 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -10.166 6.682 -1.606 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -8.776 5.587 -1.799 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -8.513 7.289 -1.350 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -10.623 8.427 -3.283 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -8.989 9.107 -3.095 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -9.568 8.612 -4.704 1.00 0.00 H new ATOM 157 N PHE A 164 -5.098 8.181 -5.310 1.00 0.00 N ATOM 158 CA PHE A 164 -4.020 9.165 -5.318 1.00 0.00 C ATOM 159 C PHE A 164 -3.995 9.990 -4.032 1.00 0.00 C ATOM 160 O PHE A 164 -3.246 10.961 -3.930 1.00 0.00 O ATOM 161 CB PHE A 164 -4.159 10.089 -6.530 1.00 0.00 C ATOM 162 CG PHE A 164 -2.888 10.808 -6.887 1.00 0.00 C ATOM 163 CD1 PHE A 164 -1.766 10.101 -7.289 1.00 0.00 C ATOM 164 CD2 PHE A 164 -2.816 12.190 -6.820 1.00 0.00 C ATOM 165 CE1 PHE A 164 -0.596 10.759 -7.617 1.00 0.00 C ATOM 166 CE2 PHE A 164 -1.649 12.854 -7.148 1.00 0.00 C ATOM 167 CZ PHE A 164 -0.538 12.137 -7.547 1.00 0.00 C ATOM 0 H PHE A 164 -4.780 7.212 -5.287 1.00 0.00 H new ATOM 0 HA PHE A 164 -3.078 8.621 -5.382 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -4.488 9.502 -7.388 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -4.938 10.824 -6.329 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -1.806 9.023 -7.347 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -3.682 12.755 -6.508 1.00 0.00 H new ATOM 0 HE1 PHE A 164 0.272 10.196 -7.928 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -1.606 13.932 -7.092 1.00 0.00 H new ATOM 0 HZ PHE A 164 0.375 12.653 -7.804 1.00 0.00 H new ATOM 177 N LEU A 165 -4.802 9.599 -3.047 1.00 0.00 N ATOM 178 CA LEU A 165 -4.842 10.314 -1.775 1.00 0.00 C ATOM 179 C LEU A 165 -3.534 10.145 -1.029 1.00 0.00 C ATOM 180 O LEU A 165 -2.956 11.109 -0.527 1.00 0.00 O ATOM 181 CB LEU A 165 -5.974 9.799 -0.886 1.00 0.00 C ATOM 182 CG LEU A 165 -7.354 9.754 -1.546 1.00 0.00 C ATOM 183 CD1 LEU A 165 -8.409 9.307 -0.546 1.00 0.00 C ATOM 184 CD2 LEU A 165 -7.712 11.114 -2.126 1.00 0.00 C ATOM 0 H LEU A 165 -5.431 8.798 -3.105 1.00 0.00 H new ATOM 0 HA LEU A 165 -5.010 11.367 -2.002 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -5.719 8.795 -0.546 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -6.034 10.430 0.001 1.00 0.00 H new ATOM 0 HG LEU A 165 -7.323 9.030 -2.360 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -9.384 9.281 -1.033 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -8.161 8.312 -0.176 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -8.439 10.007 0.289 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -8.696 11.063 -2.591 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -7.725 11.857 -1.329 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -6.971 11.397 -2.874 1.00 0.00 H new ATOM 196 N LEU A 166 -3.092 8.899 -0.932 1.00 0.00 N ATOM 197 CA LEU A 166 -1.875 8.581 -0.215 1.00 0.00 C ATOM 198 C LEU A 166 -1.354 7.203 -0.631 1.00 0.00 C ATOM 199 O LEU A 166 -2.096 6.221 -0.610 1.00 0.00 O ATOM 200 CB LEU A 166 -2.177 8.629 1.286 1.00 0.00 C ATOM 201 CG LEU A 166 -1.502 7.555 2.144 1.00 0.00 C ATOM 202 CD1 LEU A 166 -1.309 8.053 3.569 1.00 0.00 C ATOM 203 CD2 LEU A 166 -2.320 6.270 2.130 1.00 0.00 C ATOM 0 H LEU A 166 -3.563 8.093 -1.344 1.00 0.00 H new ATOM 0 HA LEU A 166 -1.096 9.306 -0.453 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -1.880 9.607 1.665 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -3.256 8.549 1.422 1.00 0.00 H new ATOM 0 HG LEU A 166 -0.520 7.342 1.721 1.00 0.00 H new ATOM 0 HD11 LEU A 166 -0.828 7.276 4.164 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -0.682 8.945 3.561 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -2.279 8.295 4.004 1.00 0.00 H new ATOM 0 HD21 LEU A 166 -1.826 5.517 2.745 1.00 0.00 H new ATOM 0 HD22 LEU A 166 -3.315 6.468 2.528 1.00 0.00 H new ATOM 0 HD23 LEU A 166 -2.405 5.904 1.107 1.00 0.00 H new ATOM 215 N PRO A 167 -0.070 7.111 -1.020 1.00 0.00 N ATOM 216 CA PRO A 167 0.531 5.841 -1.440 1.00 0.00 C ATOM 217 C PRO A 167 0.740 4.885 -0.269 1.00 0.00 C ATOM 218 O PRO A 167 1.502 5.180 0.652 1.00 0.00 O ATOM 219 CB PRO A 167 1.879 6.263 -2.029 1.00 0.00 C ATOM 220 CG PRO A 167 2.209 7.539 -1.335 1.00 0.00 C ATOM 221 CD PRO A 167 0.896 8.226 -1.082 1.00 0.00 C ATOM 0 HA PRO A 167 -0.106 5.301 -2.141 1.00 0.00 H new ATOM 0 HB2 PRO A 167 2.643 5.506 -1.852 1.00 0.00 H new ATOM 0 HB3 PRO A 167 1.814 6.404 -3.108 1.00 0.00 H new ATOM 0 HG2 PRO A 167 2.736 7.349 -0.400 1.00 0.00 H new ATOM 0 HG3 PRO A 167 2.862 8.159 -1.949 1.00 0.00 H new ATOM 0 HD2 PRO A 167 0.913 8.794 -0.152 1.00 0.00 H new ATOM 0 HD3 PRO A 167 0.649 8.927 -1.880 1.00 0.00 H new ATOM 229 N PRO A 168 0.063 3.722 -0.282 1.00 0.00 N ATOM 230 CA PRO A 168 0.177 2.727 0.789 1.00 0.00 C ATOM 231 C PRO A 168 1.432 1.860 0.670 1.00 0.00 C ATOM 232 O PRO A 168 1.395 0.661 0.943 1.00 0.00 O ATOM 233 CB PRO A 168 -1.075 1.879 0.594 1.00 0.00 C ATOM 234 CG PRO A 168 -1.328 1.927 -0.874 1.00 0.00 C ATOM 235 CD PRO A 168 -0.878 3.290 -1.335 1.00 0.00 C ATOM 0 HA PRO A 168 0.259 3.193 1.771 1.00 0.00 H new ATOM 0 HB2 PRO A 168 -0.920 0.856 0.938 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -1.918 2.280 1.156 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -0.777 1.140 -1.390 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -2.385 1.772 -1.092 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -0.394 3.243 -2.310 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -1.718 3.979 -1.429 1.00 0.00 H new ATOM 243 N ILE A 169 2.541 2.472 0.267 1.00 0.00 N ATOM 244 CA ILE A 169 3.804 1.759 0.119 1.00 0.00 C ATOM 245 C ILE A 169 4.456 1.527 1.475 1.00 0.00 C ATOM 246 O ILE A 169 5.111 0.511 1.703 1.00 0.00 O ATOM 247 CB ILE A 169 4.774 2.544 -0.792 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.705 1.582 -1.532 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.578 3.566 0.006 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.666 2.274 -2.475 1.00 0.00 C ATOM 0 H ILE A 169 2.590 3.464 0.036 1.00 0.00 H new ATOM 0 HA ILE A 169 3.587 0.795 -0.341 1.00 0.00 H new ATOM 0 HB ILE A 169 4.181 3.089 -1.526 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.276 1.008 -0.802 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.103 0.870 -2.097 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.251 4.102 -0.663 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.898 4.274 0.480 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.160 3.053 0.772 1.00 0.00 H new ATOM 0 HD11 ILE A 169 7.295 1.530 -2.964 1.00 0.00 H new ATOM 0 HD12 ILE A 169 6.103 2.826 -3.228 1.00 0.00 H new ATOM 0 HD13 ILE A 169 7.293 2.965 -1.912 1.00 0.00 H new ATOM 262 N ILE A 170 4.271 2.495 2.360 1.00 0.00 N ATOM 263 CA ILE A 170 4.835 2.449 3.704 1.00 0.00 C ATOM 264 C ILE A 170 4.125 1.417 4.571 1.00 0.00 C ATOM 265 O ILE A 170 4.770 0.632 5.265 1.00 0.00 O ATOM 266 CB ILE A 170 4.749 3.827 4.388 1.00 0.00 C ATOM 267 CG1 ILE A 170 5.183 4.938 3.426 1.00 0.00 C ATOM 268 CG2 ILE A 170 5.598 3.850 5.650 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.515 4.678 2.757 1.00 0.00 C ATOM 0 H ILE A 170 3.726 3.335 2.168 1.00 0.00 H new ATOM 0 HA ILE A 170 5.881 2.163 3.599 1.00 0.00 H new ATOM 0 HB ILE A 170 3.711 4.005 4.668 1.00 0.00 H new ATOM 0 HG12 ILE A 170 4.419 5.061 2.658 1.00 0.00 H new ATOM 0 HG13 ILE A 170 5.239 5.879 3.973 1.00 0.00 H new ATOM 0 HG21 ILE A 170 5.525 4.831 6.120 1.00 0.00 H new ATOM 0 HG22 ILE A 170 5.240 3.088 6.343 1.00 0.00 H new ATOM 0 HG23 ILE A 170 6.638 3.647 5.393 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.756 5.507 2.091 1.00 0.00 H new ATOM 0 HD12 ILE A 170 7.292 4.585 3.516 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.459 3.754 2.181 1.00 0.00 H new ATOM 281 N LEU A 171 2.798 1.405 4.519 1.00 0.00 N ATOM 282 CA LEU A 171 2.028 0.442 5.295 1.00 0.00 C ATOM 283 C LEU A 171 2.315 -0.957 4.774 1.00 0.00 C ATOM 284 O LEU A 171 2.705 -1.851 5.522 1.00 0.00 O ATOM 285 CB LEU A 171 0.526 0.739 5.201 1.00 0.00 C ATOM 286 CG LEU A 171 0.101 2.160 5.593 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.959 2.694 6.732 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.168 3.088 4.388 1.00 0.00 C ATOM 0 H LEU A 171 2.238 2.044 3.954 1.00 0.00 H new ATOM 0 HA LEU A 171 2.321 0.515 6.342 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.201 0.552 4.177 1.00 0.00 H new ATOM 0 HB3 LEU A 171 -0.006 0.032 5.838 1.00 0.00 H new ATOM 0 HG LEU A 171 -0.931 2.120 5.942 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.636 3.703 6.989 1.00 0.00 H new ATOM 0 HD12 LEU A 171 0.853 2.046 7.602 1.00 0.00 H new ATOM 0 HD13 LEU A 171 2.004 2.716 6.421 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -0.137 4.092 4.684 1.00 0.00 H new ATOM 0 HD22 LEU A 171 1.189 3.116 4.007 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -0.500 2.721 3.609 1.00 0.00 H new ATOM 300 N ASP A 172 2.143 -1.120 3.470 1.00 0.00 N ATOM 301 CA ASP A 172 2.402 -2.388 2.805 1.00 0.00 C ATOM 302 C ASP A 172 3.906 -2.648 2.683 1.00 0.00 C ATOM 303 O ASP A 172 4.319 -3.676 2.146 1.00 0.00 O ATOM 304 CB ASP A 172 1.756 -2.400 1.418 1.00 0.00 C ATOM 305 CG ASP A 172 1.516 -3.807 0.906 1.00 0.00 C ATOM 306 OD1 ASP A 172 0.558 -4.455 1.378 1.00 0.00 O ATOM 307 OD2 ASP A 172 2.286 -4.261 0.033 1.00 0.00 O ATOM 0 H ASP A 172 1.821 -0.380 2.846 1.00 0.00 H new ATOM 0 HA ASP A 172 1.965 -3.182 3.410 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.808 -1.863 1.457 1.00 0.00 H new ATOM 0 HB3 ASP A 172 2.397 -1.865 0.717 1.00 0.00 H new ATOM 312 N ALA A 173 4.725 -1.722 3.191 1.00 0.00 N ATOM 313 CA ALA A 173 6.171 -1.879 3.134 1.00 0.00 C ATOM 314 C ALA A 173 6.606 -2.947 4.128 1.00 0.00 C ATOM 315 O ALA A 173 7.243 -3.935 3.764 1.00 0.00 O ATOM 316 CB ALA A 173 6.870 -0.559 3.432 1.00 0.00 C ATOM 0 H ALA A 173 4.409 -0.864 3.642 1.00 0.00 H new ATOM 0 HA ALA A 173 6.453 -2.189 2.128 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.950 -0.700 3.384 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.568 0.187 2.696 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.593 -0.218 4.429 1.00 0.00 H new ATOM 322 N GLY A 174 6.226 -2.744 5.383 1.00 0.00 N ATOM 323 CA GLY A 174 6.543 -3.696 6.431 1.00 0.00 C ATOM 324 C GLY A 174 5.283 -4.175 7.127 1.00 0.00 C ATOM 325 O GLY A 174 5.231 -5.288 7.652 1.00 0.00 O ATOM 0 H GLY A 174 5.699 -1.929 5.696 1.00 0.00 H new ATOM 0 HA2 GLY A 174 7.074 -4.547 6.006 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.211 -3.234 7.158 1.00 0.00 H new ATOM 329 N TYR A 175 4.259 -3.319 7.117 1.00 0.00 N ATOM 330 CA TYR A 175 2.969 -3.614 7.727 1.00 0.00 C ATOM 331 C TYR A 175 3.000 -3.451 9.247 1.00 0.00 C ATOM 332 O TYR A 175 1.950 -3.370 9.886 1.00 0.00 O ATOM 333 CB TYR A 175 2.500 -5.024 7.356 1.00 0.00 C ATOM 334 CG TYR A 175 1.033 -5.101 6.998 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.483 -4.247 6.051 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.197 -6.029 7.606 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.858 -4.314 5.721 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.144 -6.104 7.283 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.667 -5.244 6.339 1.00 0.00 C ATOM 340 OH TYR A 175 -3.001 -5.315 6.013 1.00 0.00 O ATOM 0 H TYR A 175 4.306 -2.398 6.682 1.00 0.00 H new ATOM 0 HA TYR A 175 2.258 -2.889 7.332 1.00 0.00 H new ATOM 0 HB2 TYR A 175 3.090 -5.384 6.513 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.697 -5.695 8.192 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.114 -3.518 5.564 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.603 -6.704 8.345 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.270 -3.641 4.983 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.779 -6.831 7.766 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.429 -6.024 6.538 1.00 0.00 H new ATOM 350 N PHE A 176 4.196 -3.374 9.823 1.00 0.00 N ATOM 351 CA PHE A 176 4.335 -3.187 11.261 1.00 0.00 C ATOM 352 C PHE A 176 4.530 -1.707 11.553 1.00 0.00 C ATOM 353 O PHE A 176 5.392 -1.314 12.340 1.00 0.00 O ATOM 354 CB PHE A 176 5.520 -3.997 11.798 1.00 0.00 C ATOM 355 CG PHE A 176 5.734 -3.842 13.277 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.658 -3.847 14.152 1.00 0.00 C ATOM 357 CD2 PHE A 176 7.011 -3.689 13.793 1.00 0.00 C ATOM 358 CE1 PHE A 176 4.854 -3.704 15.512 1.00 0.00 C ATOM 359 CE2 PHE A 176 7.212 -3.547 15.153 1.00 0.00 C ATOM 360 CZ PHE A 176 6.131 -3.554 16.014 1.00 0.00 C ATOM 0 H PHE A 176 5.079 -3.438 9.317 1.00 0.00 H new ATOM 0 HA PHE A 176 3.432 -3.541 11.759 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.361 -5.051 11.571 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.426 -3.691 11.274 1.00 0.00 H new ATOM 0 HD1 PHE A 176 3.656 -3.964 13.766 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.859 -3.681 13.124 1.00 0.00 H new ATOM 0 HE1 PHE A 176 4.008 -3.710 16.183 1.00 0.00 H new ATOM 0 HE2 PHE A 176 8.213 -3.431 15.542 1.00 0.00 H new ATOM 0 HZ PHE A 176 6.285 -3.442 17.077 1.00 0.00 H new ATOM 370 N LEU A 177 3.726 -0.890 10.880 1.00 0.00 N ATOM 371 CA LEU A 177 3.794 0.555 11.015 1.00 0.00 C ATOM 372 C LEU A 177 5.190 1.072 10.682 1.00 0.00 C ATOM 373 O LEU A 177 5.750 1.891 11.410 1.00 0.00 O ATOM 374 CB LEU A 177 3.389 0.985 12.427 1.00 0.00 C ATOM 375 CG LEU A 177 1.881 1.020 12.686 1.00 0.00 C ATOM 376 CD1 LEU A 177 1.573 0.575 14.107 1.00 0.00 C ATOM 377 CD2 LEU A 177 1.330 2.416 12.432 1.00 0.00 C ATOM 0 H LEU A 177 3.011 -1.213 10.228 1.00 0.00 H new ATOM 0 HA LEU A 177 3.092 0.991 10.304 1.00 0.00 H new ATOM 0 HB2 LEU A 177 3.850 0.305 13.144 1.00 0.00 H new ATOM 0 HB3 LEU A 177 3.798 1.977 12.620 1.00 0.00 H new ATOM 0 HG LEU A 177 1.397 0.328 11.997 1.00 0.00 H new ATOM 0 HD11 LEU A 177 0.496 0.606 14.273 1.00 0.00 H new ATOM 0 HD12 LEU A 177 1.934 -0.443 14.256 1.00 0.00 H new ATOM 0 HD13 LEU A 177 2.068 1.242 14.813 1.00 0.00 H new ATOM 0 HD21 LEU A 177 0.256 2.423 12.621 1.00 0.00 H new ATOM 0 HD22 LEU A 177 1.820 3.127 13.097 1.00 0.00 H new ATOM 0 HD23 LEU A 177 1.518 2.699 11.396 1.00 0.00 H new ATOM 389 N PRO A 178 5.769 0.599 9.562 1.00 0.00 N ATOM 390 CA PRO A 178 7.100 1.014 9.115 1.00 0.00 C ATOM 391 C PRO A 178 7.345 2.511 9.284 1.00 0.00 C ATOM 392 O PRO A 178 8.206 2.923 10.062 1.00 0.00 O ATOM 393 CB PRO A 178 7.076 0.629 7.638 1.00 0.00 C ATOM 394 CG PRO A 178 6.250 -0.599 7.608 1.00 0.00 C ATOM 395 CD PRO A 178 5.168 -0.380 8.628 1.00 0.00 C ATOM 0 HA PRO A 178 7.899 0.548 9.692 1.00 0.00 H new ATOM 0 HB2 PRO A 178 6.641 1.419 7.025 1.00 0.00 H new ATOM 0 HB3 PRO A 178 8.080 0.445 7.256 1.00 0.00 H new ATOM 0 HG2 PRO A 178 5.827 -0.764 6.617 1.00 0.00 H new ATOM 0 HG3 PRO A 178 6.846 -1.479 7.851 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.258 0.008 8.171 1.00 0.00 H new ATOM 0 HD3 PRO A 178 4.900 -1.307 9.135 1.00 0.00 H new ATOM 403 N LEU A 179 6.591 3.324 8.548 1.00 0.00 N ATOM 404 CA LEU A 179 6.741 4.773 8.621 1.00 0.00 C ATOM 405 C LEU A 179 8.180 5.169 8.318 1.00 0.00 C ATOM 406 O LEU A 179 8.825 5.864 9.104 1.00 0.00 O ATOM 407 CB LEU A 179 6.331 5.284 10.003 1.00 0.00 C ATOM 408 CG LEU A 179 4.848 5.633 10.149 1.00 0.00 C ATOM 409 CD1 LEU A 179 4.496 6.833 9.283 1.00 0.00 C ATOM 410 CD2 LEU A 179 3.984 4.435 9.782 1.00 0.00 C ATOM 0 H LEU A 179 5.873 3.005 7.897 1.00 0.00 H new ATOM 0 HA LEU A 179 6.088 5.227 7.876 1.00 0.00 H new ATOM 0 HB2 LEU A 179 6.585 4.526 10.744 1.00 0.00 H new ATOM 0 HB3 LEU A 179 6.922 6.170 10.237 1.00 0.00 H new ATOM 0 HG LEU A 179 4.653 5.893 11.189 1.00 0.00 H new ATOM 0 HD11 LEU A 179 3.438 7.067 9.399 1.00 0.00 H new ATOM 0 HD12 LEU A 179 5.094 7.691 9.590 1.00 0.00 H new ATOM 0 HD13 LEU A 179 4.704 6.601 8.238 1.00 0.00 H new ATOM 0 HD21 LEU A 179 2.932 4.698 9.891 1.00 0.00 H new ATOM 0 HD22 LEU A 179 4.181 4.147 8.749 1.00 0.00 H new ATOM 0 HD23 LEU A 179 4.219 3.601 10.443 1.00 0.00 H new ATOM 422 N ARG A 180 8.679 4.704 7.179 1.00 0.00 N ATOM 423 CA ARG A 180 10.049 4.989 6.772 1.00 0.00 C ATOM 424 C ARG A 180 11.028 4.384 7.773 1.00 0.00 C ATOM 425 O ARG A 180 11.863 5.086 8.348 1.00 0.00 O ATOM 426 CB ARG A 180 10.276 6.499 6.656 1.00 0.00 C ATOM 427 CG ARG A 180 9.520 7.139 5.503 1.00 0.00 C ATOM 428 CD ARG A 180 10.176 6.830 4.167 1.00 0.00 C ATOM 429 NE ARG A 180 9.690 5.576 3.597 1.00 0.00 N ATOM 430 CZ ARG A 180 9.929 5.188 2.346 1.00 0.00 C ATOM 431 NH1 ARG A 180 10.645 5.953 1.531 1.00 0.00 N ATOM 432 NH2 ARG A 180 9.449 4.033 1.907 1.00 0.00 N ATOM 0 H ARG A 180 8.155 4.128 6.521 1.00 0.00 H new ATOM 0 HA ARG A 180 10.220 4.541 5.793 1.00 0.00 H new ATOM 0 HB2 ARG A 180 9.973 6.977 7.588 1.00 0.00 H new ATOM 0 HB3 ARG A 180 11.342 6.690 6.531 1.00 0.00 H new ATOM 0 HG2 ARG A 180 8.491 6.779 5.496 1.00 0.00 H new ATOM 0 HG3 ARG A 180 9.479 8.218 5.648 1.00 0.00 H new ATOM 0 HD2 ARG A 180 9.981 7.645 3.470 1.00 0.00 H new ATOM 0 HD3 ARG A 180 11.257 6.774 4.298 1.00 0.00 H new ATOM 0 HE ARG A 180 9.135 4.961 4.192 1.00 0.00 H new ATOM 0 HH11 ARG A 180 11.016 6.844 1.862 1.00 0.00 H new ATOM 0 HH12 ARG A 180 10.825 5.650 0.574 1.00 0.00 H new ATOM 0 HH21 ARG A 180 8.896 3.441 2.528 1.00 0.00 H new ATOM 0 HH22 ARG A 180 9.632 3.736 0.949 1.00 0.00 H new HETATM 446 N HSL A 181 10.894 3.023 7.973 1.00 0.00 N HETATM 447 CA HSL A 181 11.737 2.288 8.891 1.00 0.00 C HETATM 448 C HSL A 181 12.564 1.219 8.188 1.00 0.00 C HETATM 449 O HSL A 181 13.521 1.390 7.472 1.00 0.00 O HETATM 450 CB HSL A 181 10.965 1.498 9.937 1.00 0.00 C HETATM 451 CG HSL A 181 10.946 0.098 9.339 1.00 0.00 C HETATM 452 OD HSL A 181 12.060 0.012 8.486 1.00 0.00 O HETATM 0 HG3 HSL A 181 10.998 -0.659 10.122 1.00 0.00 H new HETATM 0 HG2 HSL A 181 10.022 -0.076 8.788 1.00 0.00 H new HETATM 0 HB3 HSL A 181 11.459 1.518 10.908 1.00 0.00 H new HETATM 0 HB2 HSL A 181 9.959 1.891 10.083 1.00 0.00 H new HETATM 0 HA HSL A 181 12.341 3.075 9.342 1.00 0.00 H new TER 459 HSL A 181