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 K(o=0,f=-0.77) USER MOD Single : A 158 SER OG : rot -48:sc= 0.656 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 -4.338 8.805 -8.746 1.00 0.00 N ATOM 2 CA PHE A 155 -4.019 10.082 -8.054 1.00 0.00 C ATOM 3 C PHE A 155 -5.231 10.619 -7.299 1.00 0.00 C ATOM 4 O PHE A 155 -6.372 10.440 -7.727 1.00 0.00 O ATOM 5 CB PHE A 155 -3.545 11.107 -9.092 1.00 0.00 C ATOM 6 CG PHE A 155 -4.163 10.932 -10.451 1.00 0.00 C ATOM 7 CD1 PHE A 155 -5.491 11.264 -10.673 1.00 0.00 C ATOM 8 CD2 PHE A 155 -3.416 10.436 -11.508 1.00 0.00 C ATOM 9 CE1 PHE A 155 -6.060 11.104 -11.922 1.00 0.00 C ATOM 10 CE2 PHE A 155 -3.979 10.274 -12.759 1.00 0.00 C ATOM 11 CZ PHE A 155 -5.304 10.609 -12.966 1.00 0.00 C ATOM 0 HA PHE A 155 -3.230 9.900 -7.324 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -3.771 12.109 -8.728 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -2.461 11.039 -9.186 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -6.087 11.652 -9.860 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -2.380 10.173 -11.351 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -7.096 11.366 -12.082 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -3.385 9.886 -13.574 1.00 0.00 H new ATOM 0 HZ PHE A 155 -5.747 10.484 -13.943 1.00 0.00 H new ATOM 23 N LEU A 156 -4.976 11.277 -6.173 1.00 0.00 N ATOM 24 CA LEU A 156 -6.042 11.841 -5.355 1.00 0.00 C ATOM 25 C LEU A 156 -7.020 10.758 -4.910 1.00 0.00 C ATOM 26 O LEU A 156 -8.211 11.016 -4.738 1.00 0.00 O ATOM 27 CB LEU A 156 -6.790 12.925 -6.134 1.00 0.00 C ATOM 28 CG LEU A 156 -6.094 14.284 -6.183 1.00 0.00 C ATOM 29 CD1 LEU A 156 -5.837 14.704 -7.622 1.00 0.00 C ATOM 30 CD2 LEU A 156 -6.920 15.336 -5.457 1.00 0.00 C ATOM 0 H LEU A 156 -4.037 11.433 -5.806 1.00 0.00 H new ATOM 0 HA LEU A 156 -5.588 12.283 -4.468 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -6.944 12.576 -7.155 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -7.777 13.055 -5.689 1.00 0.00 H new ATOM 0 HG LEU A 156 -5.133 14.194 -5.677 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -5.341 15.674 -7.635 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -5.201 13.965 -8.109 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -6.785 14.774 -8.155 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -6.407 16.297 -5.503 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -7.897 15.423 -5.932 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -7.048 15.043 -4.415 1.00 0.00 H new ATOM 42 N GLN A 157 -6.510 9.544 -4.740 1.00 0.00 N ATOM 43 CA GLN A 157 -7.339 8.421 -4.334 1.00 0.00 C ATOM 44 C GLN A 157 -7.732 8.507 -2.861 1.00 0.00 C ATOM 45 O GLN A 157 -8.915 8.452 -2.524 1.00 0.00 O ATOM 46 CB GLN A 157 -6.639 7.088 -4.653 1.00 0.00 C ATOM 47 CG GLN A 157 -6.210 6.280 -3.434 1.00 0.00 C ATOM 48 CD GLN A 157 -5.576 4.955 -3.809 1.00 0.00 C ATOM 49 OE1 GLN A 157 -4.523 4.915 -4.444 1.00 0.00 O ATOM 50 NE2 GLN A 157 -6.219 3.861 -3.418 1.00 0.00 N ATOM 0 H GLN A 157 -5.526 9.314 -4.878 1.00 0.00 H new ATOM 0 HA GLN A 157 -8.263 8.466 -4.910 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -7.310 6.478 -5.257 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -5.759 7.293 -5.263 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -5.502 6.864 -2.846 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -7.077 6.097 -2.800 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -7.090 3.941 -2.893 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -5.842 2.940 -3.643 1.00 0.00 H new ATOM 59 N SER A 158 -6.744 8.637 -1.988 1.00 0.00 N ATOM 60 CA SER A 158 -7.010 8.724 -0.559 1.00 0.00 C ATOM 61 C SER A 158 -5.804 9.265 0.190 1.00 0.00 C ATOM 62 O SER A 158 -5.491 8.822 1.296 1.00 0.00 O ATOM 63 CB SER A 158 -7.401 7.353 -0.006 1.00 0.00 C ATOM 64 OG SER A 158 -7.792 7.445 1.354 1.00 0.00 O ATOM 0 H SER A 158 -5.757 8.684 -2.241 1.00 0.00 H new ATOM 0 HA SER A 158 -7.840 9.415 -0.413 1.00 0.00 H new ATOM 0 HB2 SER A 158 -8.219 6.939 -0.596 1.00 0.00 H new ATOM 0 HB3 SER A 158 -6.560 6.666 -0.100 1.00 0.00 H new ATOM 0 HG SER A 158 -7.127 7.966 1.851 1.00 0.00 H new ATOM 70 N ASP A 159 -5.136 10.231 -0.420 1.00 0.00 N ATOM 71 CA ASP A 159 -3.966 10.851 0.181 1.00 0.00 C ATOM 72 C ASP A 159 -3.669 12.179 -0.497 1.00 0.00 C ATOM 73 O ASP A 159 -3.632 13.223 0.153 1.00 0.00 O ATOM 74 CB ASP A 159 -2.754 9.924 0.071 1.00 0.00 C ATOM 75 CG ASP A 159 -2.657 8.958 1.235 1.00 0.00 C ATOM 76 OD1 ASP A 159 -2.035 9.317 2.256 1.00 0.00 O ATOM 77 OD2 ASP A 159 -3.205 7.840 1.125 1.00 0.00 O ATOM 0 H ASP A 159 -5.386 10.604 -1.336 1.00 0.00 H new ATOM 0 HA ASP A 159 -4.173 11.031 1.236 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -2.814 9.361 -0.861 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -1.845 10.523 0.023 1.00 0.00 H new ATOM 82 N VAL A 160 -3.479 12.124 -1.811 1.00 0.00 N ATOM 83 CA VAL A 160 -3.199 13.307 -2.611 1.00 0.00 C ATOM 84 C VAL A 160 -1.878 13.951 -2.209 1.00 0.00 C ATOM 85 O VAL A 160 -0.935 14.031 -2.997 1.00 0.00 O ATOM 86 CB VAL A 160 -4.316 14.353 -2.450 1.00 0.00 C ATOM 87 CG1 VAL A 160 -4.127 15.498 -3.432 1.00 0.00 C ATOM 88 CG2 VAL A 160 -5.689 13.715 -2.613 1.00 0.00 C ATOM 0 H VAL A 160 -3.515 11.258 -2.349 1.00 0.00 H new ATOM 0 HA VAL A 160 -3.141 12.980 -3.649 1.00 0.00 H new ATOM 0 HB VAL A 160 -4.255 14.760 -1.441 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -4.928 16.226 -3.301 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -3.166 15.979 -3.250 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -4.152 15.111 -4.451 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -6.460 14.476 -2.495 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -5.768 13.270 -3.605 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -5.823 12.942 -1.856 1.00 0.00 H new ATOM 98 N PHE A 161 -1.841 14.417 -0.975 1.00 0.00 N ATOM 99 CA PHE A 161 -0.671 15.081 -0.410 1.00 0.00 C ATOM 100 C PHE A 161 0.400 14.087 0.028 1.00 0.00 C ATOM 101 O PHE A 161 1.412 14.483 0.608 1.00 0.00 O ATOM 102 CB PHE A 161 -1.085 15.948 0.781 1.00 0.00 C ATOM 103 CG PHE A 161 -2.323 16.762 0.533 1.00 0.00 C ATOM 104 CD1 PHE A 161 -3.576 16.251 0.833 1.00 0.00 C ATOM 105 CD2 PHE A 161 -2.234 18.037 -0.003 1.00 0.00 C ATOM 106 CE1 PHE A 161 -4.716 16.996 0.605 1.00 0.00 C ATOM 107 CE2 PHE A 161 -3.372 18.788 -0.232 1.00 0.00 C ATOM 108 CZ PHE A 161 -4.614 18.267 0.072 1.00 0.00 C ATOM 0 H PHE A 161 -2.626 14.347 -0.328 1.00 0.00 H new ATOM 0 HA PHE A 161 -0.243 15.705 -1.194 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -1.250 15.306 1.646 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -0.264 16.619 1.034 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -3.662 15.258 1.250 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -1.265 18.448 -0.244 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -5.686 16.586 0.843 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -3.290 19.781 -0.648 1.00 0.00 H new ATOM 0 HZ PHE A 161 -5.504 18.852 -0.106 1.00 0.00 H new ATOM 118 N PHE A 162 0.186 12.803 -0.237 1.00 0.00 N ATOM 119 CA PHE A 162 1.160 11.795 0.156 1.00 0.00 C ATOM 120 C PHE A 162 0.864 10.439 -0.468 1.00 0.00 C ATOM 121 O PHE A 162 1.466 9.433 -0.092 1.00 0.00 O ATOM 122 CB PHE A 162 1.220 11.674 1.677 1.00 0.00 C ATOM 123 CG PHE A 162 2.553 12.058 2.254 1.00 0.00 C ATOM 124 CD1 PHE A 162 3.728 11.589 1.689 1.00 0.00 C ATOM 125 CD2 PHE A 162 2.630 12.890 3.360 1.00 0.00 C ATOM 126 CE1 PHE A 162 4.956 11.942 2.216 1.00 0.00 C ATOM 127 CE2 PHE A 162 3.856 13.245 3.892 1.00 0.00 C ATOM 128 CZ PHE A 162 5.020 12.771 3.319 1.00 0.00 C ATOM 0 H PHE A 162 -0.639 12.441 -0.714 1.00 0.00 H new ATOM 0 HA PHE A 162 2.131 12.122 -0.216 1.00 0.00 H new ATOM 0 HB2 PHE A 162 0.447 12.306 2.115 1.00 0.00 H new ATOM 0 HB3 PHE A 162 0.991 10.647 1.962 1.00 0.00 H new ATOM 0 HD1 PHE A 162 3.684 10.940 0.827 1.00 0.00 H new ATOM 0 HD2 PHE A 162 1.723 13.265 3.811 1.00 0.00 H new ATOM 0 HE1 PHE A 162 5.865 11.570 1.766 1.00 0.00 H new ATOM 0 HE2 PHE A 162 3.903 13.893 4.755 1.00 0.00 H new ATOM 0 HZ PHE A 162 5.978 13.048 3.733 1.00 0.00 H new ATOM 138 N LEU A 163 -0.031 10.415 -1.445 1.00 0.00 N ATOM 139 CA LEU A 163 -0.351 9.182 -2.130 1.00 0.00 C ATOM 140 C LEU A 163 0.870 8.734 -2.907 1.00 0.00 C ATOM 141 O LEU A 163 1.189 7.547 -2.973 1.00 0.00 O ATOM 142 CB LEU A 163 -1.531 9.398 -3.071 1.00 0.00 C ATOM 143 CG LEU A 163 -2.315 8.138 -3.408 1.00 0.00 C ATOM 144 CD1 LEU A 163 -3.662 8.494 -3.996 1.00 0.00 C ATOM 145 CD2 LEU A 163 -1.522 7.276 -4.365 1.00 0.00 C ATOM 0 H LEU A 163 -0.543 11.233 -1.776 1.00 0.00 H new ATOM 0 HA LEU A 163 -0.629 8.414 -1.408 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -2.210 10.122 -2.620 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -1.163 9.839 -3.997 1.00 0.00 H new ATOM 0 HG LEU A 163 -2.485 7.573 -2.492 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -4.209 7.581 -4.231 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -4.230 9.082 -3.275 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -3.519 9.076 -4.906 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -2.090 6.376 -4.601 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -1.328 7.833 -5.281 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -0.575 6.996 -3.903 1.00 0.00 H new ATOM 157 N PHE A 164 1.562 9.711 -3.482 1.00 0.00 N ATOM 158 CA PHE A 164 2.772 9.443 -4.249 1.00 0.00 C ATOM 159 C PHE A 164 2.536 8.324 -5.258 1.00 0.00 C ATOM 160 O PHE A 164 3.466 7.606 -5.626 1.00 0.00 O ATOM 161 CB PHE A 164 3.922 9.069 -3.309 1.00 0.00 C ATOM 162 CG PHE A 164 5.223 9.737 -3.656 1.00 0.00 C ATOM 163 CD1 PHE A 164 5.659 9.795 -4.970 1.00 0.00 C ATOM 164 CD2 PHE A 164 6.009 10.306 -2.667 1.00 0.00 C ATOM 165 CE1 PHE A 164 6.855 10.408 -5.290 1.00 0.00 C ATOM 166 CE2 PHE A 164 7.206 10.922 -2.983 1.00 0.00 C ATOM 167 CZ PHE A 164 7.629 10.973 -4.296 1.00 0.00 C ATOM 0 H PHE A 164 1.305 10.697 -3.431 1.00 0.00 H new ATOM 0 HA PHE A 164 3.039 10.348 -4.794 1.00 0.00 H new ATOM 0 HB2 PHE A 164 3.647 9.335 -2.288 1.00 0.00 H new ATOM 0 HB3 PHE A 164 4.061 7.988 -3.330 1.00 0.00 H new ATOM 0 HD1 PHE A 164 5.057 9.356 -5.752 1.00 0.00 H new ATOM 0 HD2 PHE A 164 5.683 10.268 -1.638 1.00 0.00 H new ATOM 0 HE1 PHE A 164 7.185 10.445 -6.318 1.00 0.00 H new ATOM 0 HE2 PHE A 164 7.809 11.363 -2.203 1.00 0.00 H new ATOM 0 HZ PHE A 164 8.563 11.454 -4.545 1.00 0.00 H new ATOM 177 N LEU A 165 1.279 8.182 -5.687 1.00 0.00 N ATOM 178 CA LEU A 165 0.884 7.149 -6.656 1.00 0.00 C ATOM 179 C LEU A 165 0.470 5.856 -5.962 1.00 0.00 C ATOM 180 O LEU A 165 -0.301 5.071 -6.513 1.00 0.00 O ATOM 181 CB LEU A 165 2.015 6.836 -7.641 1.00 0.00 C ATOM 182 CG LEU A 165 1.564 6.577 -9.083 1.00 0.00 C ATOM 183 CD1 LEU A 165 2.175 7.599 -10.030 1.00 0.00 C ATOM 184 CD2 LEU A 165 1.933 5.165 -9.512 1.00 0.00 C ATOM 0 H LEU A 165 0.509 8.774 -5.376 1.00 0.00 H new ATOM 0 HA LEU A 165 0.032 7.554 -7.202 1.00 0.00 H new ATOM 0 HB2 LEU A 165 2.718 7.669 -7.640 1.00 0.00 H new ATOM 0 HB3 LEU A 165 2.557 5.961 -7.283 1.00 0.00 H new ATOM 0 HG LEU A 165 0.480 6.678 -9.125 1.00 0.00 H new ATOM 0 HD11 LEU A 165 1.842 7.397 -11.048 1.00 0.00 H new ATOM 0 HD12 LEU A 165 1.860 8.600 -9.737 1.00 0.00 H new ATOM 0 HD13 LEU A 165 3.262 7.533 -9.984 1.00 0.00 H new ATOM 0 HD21 LEU A 165 1.605 4.999 -10.538 1.00 0.00 H new ATOM 0 HD22 LEU A 165 3.014 5.037 -9.451 1.00 0.00 H new ATOM 0 HD23 LEU A 165 1.445 4.446 -8.854 1.00 0.00 H new ATOM 196 N LEU A 166 1.000 5.624 -4.767 1.00 0.00 N ATOM 197 CA LEU A 166 0.688 4.407 -4.036 1.00 0.00 C ATOM 198 C LEU A 166 1.021 4.548 -2.548 1.00 0.00 C ATOM 199 O LEU A 166 2.187 4.502 -2.159 1.00 0.00 O ATOM 200 CB LEU A 166 1.469 3.247 -4.652 1.00 0.00 C ATOM 201 CG LEU A 166 0.622 2.039 -5.059 1.00 0.00 C ATOM 202 CD1 LEU A 166 -0.084 2.301 -6.381 1.00 0.00 C ATOM 203 CD2 LEU A 166 1.486 0.790 -5.153 1.00 0.00 C ATOM 0 H LEU A 166 1.641 6.257 -4.289 1.00 0.00 H new ATOM 0 HA LEU A 166 -0.382 4.214 -4.111 1.00 0.00 H new ATOM 0 HB2 LEU A 166 1.999 3.612 -5.531 1.00 0.00 H new ATOM 0 HB3 LEU A 166 2.224 2.918 -3.938 1.00 0.00 H new ATOM 0 HG LEU A 166 -0.136 1.877 -4.292 1.00 0.00 H new ATOM 0 HD11 LEU A 166 -0.681 1.431 -6.653 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -0.734 3.170 -6.280 1.00 0.00 H new ATOM 0 HD13 LEU A 166 0.657 2.490 -7.158 1.00 0.00 H new ATOM 0 HD21 LEU A 166 0.868 -0.059 -5.443 1.00 0.00 H new ATOM 0 HD22 LEU A 166 2.266 0.943 -5.899 1.00 0.00 H new ATOM 0 HD23 LEU A 166 1.944 0.591 -4.184 1.00 0.00 H new ATOM 215 N PRO A 167 -0.007 4.738 -1.693 1.00 0.00 N ATOM 216 CA PRO A 167 0.185 4.903 -0.247 1.00 0.00 C ATOM 217 C PRO A 167 0.594 3.634 0.504 1.00 0.00 C ATOM 218 O PRO A 167 1.183 3.729 1.581 1.00 0.00 O ATOM 219 CB PRO A 167 -1.178 5.397 0.242 1.00 0.00 C ATOM 220 CG PRO A 167 -2.158 4.887 -0.756 1.00 0.00 C ATOM 221 CD PRO A 167 -1.432 4.833 -2.074 1.00 0.00 C ATOM 0 HA PRO A 167 1.015 5.583 -0.055 1.00 0.00 H new ATOM 0 HB2 PRO A 167 -1.399 5.019 1.240 1.00 0.00 H new ATOM 0 HB3 PRO A 167 -1.205 6.485 0.300 1.00 0.00 H new ATOM 0 HG2 PRO A 167 -2.523 3.900 -0.473 1.00 0.00 H new ATOM 0 HG3 PRO A 167 -3.027 5.542 -0.818 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -1.745 3.974 -2.667 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -1.627 5.722 -2.674 1.00 0.00 H new ATOM 229 N PRO A 168 0.291 2.430 -0.010 1.00 0.00 N ATOM 230 CA PRO A 168 0.641 1.193 0.679 1.00 0.00 C ATOM 231 C PRO A 168 2.026 0.666 0.312 1.00 0.00 C ATOM 232 O PRO A 168 2.339 -0.499 0.552 1.00 0.00 O ATOM 233 CB PRO A 168 -0.444 0.262 0.178 1.00 0.00 C ATOM 234 CG PRO A 168 -0.610 0.654 -1.244 1.00 0.00 C ATOM 235 CD PRO A 168 -0.431 2.149 -1.271 1.00 0.00 C ATOM 0 HA PRO A 168 0.692 1.309 1.762 1.00 0.00 H new ATOM 0 HB2 PRO A 168 -0.151 -0.784 0.274 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -1.370 0.387 0.739 1.00 0.00 H new ATOM 0 HG2 PRO A 168 0.127 0.159 -1.876 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -1.594 0.369 -1.618 1.00 0.00 H new ATOM 0 HD2 PRO A 168 0.141 2.470 -2.142 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -1.389 2.668 -1.310 1.00 0.00 H new ATOM 243 N ILE A 169 2.853 1.527 -0.266 1.00 0.00 N ATOM 244 CA ILE A 169 4.200 1.136 -0.656 1.00 0.00 C ATOM 245 C ILE A 169 5.124 1.065 0.558 1.00 0.00 C ATOM 246 O ILE A 169 5.965 0.178 0.662 1.00 0.00 O ATOM 247 CB ILE A 169 4.782 2.118 -1.697 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.808 1.407 -2.583 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.403 3.337 -1.025 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.273 1.037 -3.950 1.00 0.00 C ATOM 0 H ILE A 169 2.616 2.497 -0.474 1.00 0.00 H new ATOM 0 HA ILE A 169 4.135 0.145 -1.105 1.00 0.00 H new ATOM 0 HB ILE A 169 3.962 2.469 -2.324 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.679 2.051 -2.705 1.00 0.00 H new ATOM 0 HG13 ILE A 169 6.148 0.503 -2.078 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.803 4.007 -1.786 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.643 3.859 -0.444 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.208 3.017 -0.364 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.054 0.537 -4.523 1.00 0.00 H new ATOM 0 HD12 ILE A 169 4.420 0.368 -3.838 1.00 0.00 H new ATOM 0 HD13 ILE A 169 4.960 1.940 -4.475 1.00 0.00 H new ATOM 262 N ILE A 170 4.961 2.026 1.458 1.00 0.00 N ATOM 263 CA ILE A 170 5.777 2.106 2.669 1.00 0.00 C ATOM 264 C ILE A 170 5.248 1.215 3.795 1.00 0.00 C ATOM 265 O ILE A 170 5.873 0.219 4.157 1.00 0.00 O ATOM 266 CB ILE A 170 5.874 3.558 3.181 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.337 4.487 2.057 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.821 3.643 4.371 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.266 5.448 1.586 1.00 0.00 C ATOM 0 H ILE A 170 4.266 2.768 1.373 1.00 0.00 H new ATOM 0 HA ILE A 170 6.767 1.748 2.387 1.00 0.00 H new ATOM 0 HB ILE A 170 4.885 3.877 3.509 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.200 5.058 2.401 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.670 3.884 1.212 1.00 0.00 H new ATOM 0 HG21 ILE A 170 6.877 4.675 4.719 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.451 3.008 5.176 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.814 3.307 4.071 1.00 0.00 H new ATOM 0 HD11 ILE A 170 5.665 6.075 0.789 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.411 4.885 1.211 1.00 0.00 H new ATOM 0 HD13 ILE A 170 4.950 6.077 2.418 1.00 0.00 H new ATOM 281 N LEU A 171 4.109 1.598 4.365 1.00 0.00 N ATOM 282 CA LEU A 171 3.513 0.851 5.473 1.00 0.00 C ATOM 283 C LEU A 171 3.052 -0.538 5.040 1.00 0.00 C ATOM 284 O LEU A 171 3.346 -1.532 5.704 1.00 0.00 O ATOM 285 CB LEU A 171 2.335 1.627 6.066 1.00 0.00 C ATOM 286 CG LEU A 171 1.409 2.294 5.042 1.00 0.00 C ATOM 287 CD1 LEU A 171 -0.020 1.797 5.207 1.00 0.00 C ATOM 288 CD2 LEU A 171 1.467 3.808 5.176 1.00 0.00 C ATOM 0 H LEU A 171 3.579 2.421 4.079 1.00 0.00 H new ATOM 0 HA LEU A 171 4.285 0.726 6.232 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.743 0.946 6.677 1.00 0.00 H new ATOM 0 HB3 LEU A 171 2.726 2.396 6.733 1.00 0.00 H new ATOM 0 HG LEU A 171 1.752 2.024 4.043 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.661 2.282 4.471 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.049 0.718 5.058 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -0.374 2.035 6.210 1.00 0.00 H new ATOM 0 HD21 LEU A 171 0.803 4.264 4.441 1.00 0.00 H new ATOM 0 HD22 LEU A 171 1.151 4.097 6.179 1.00 0.00 H new ATOM 0 HD23 LEU A 171 2.488 4.150 5.004 1.00 0.00 H new ATOM 300 N ASP A 172 2.325 -0.602 3.931 1.00 0.00 N ATOM 301 CA ASP A 172 1.822 -1.873 3.422 1.00 0.00 C ATOM 302 C ASP A 172 2.934 -2.706 2.787 1.00 0.00 C ATOM 303 O ASP A 172 2.683 -3.800 2.284 1.00 0.00 O ATOM 304 CB ASP A 172 0.696 -1.639 2.413 1.00 0.00 C ATOM 305 CG ASP A 172 -0.576 -2.377 2.786 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.838 -2.531 3.998 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.308 -2.800 1.867 1.00 0.00 O ATOM 0 H ASP A 172 2.071 0.209 3.368 1.00 0.00 H new ATOM 0 HA ASP A 172 1.428 -2.433 4.271 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.487 -0.571 2.346 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.024 -1.962 1.425 1.00 0.00 H new ATOM 312 N ALA A 173 4.167 -2.199 2.819 1.00 0.00 N ATOM 313 CA ALA A 173 5.290 -2.928 2.253 1.00 0.00 C ATOM 314 C ALA A 173 5.659 -4.088 3.167 1.00 0.00 C ATOM 315 O ALA A 173 5.749 -5.238 2.734 1.00 0.00 O ATOM 316 CB ALA A 173 6.486 -2.008 2.055 1.00 0.00 C ATOM 0 H ALA A 173 4.407 -1.296 3.227 1.00 0.00 H new ATOM 0 HA ALA A 173 5.000 -3.318 1.278 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.315 -2.575 1.630 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.214 -1.199 1.377 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.787 -1.590 3.016 1.00 0.00 H new ATOM 322 N GLY A 174 5.849 -3.770 4.440 1.00 0.00 N ATOM 323 CA GLY A 174 6.181 -4.778 5.427 1.00 0.00 C ATOM 324 C GLY A 174 5.124 -4.873 6.513 1.00 0.00 C ATOM 325 O GLY A 174 5.053 -5.869 7.234 1.00 0.00 O ATOM 0 H GLY A 174 5.778 -2.822 4.810 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.287 -5.746 4.937 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.145 -4.542 5.878 1.00 0.00 H new ATOM 329 N TYR A 175 4.297 -3.829 6.627 1.00 0.00 N ATOM 330 CA TYR A 175 3.228 -3.777 7.624 1.00 0.00 C ATOM 331 C TYR A 175 3.762 -3.429 9.015 1.00 0.00 C ATOM 332 O TYR A 175 3.086 -2.754 9.792 1.00 0.00 O ATOM 333 CB TYR A 175 2.471 -5.108 7.675 1.00 0.00 C ATOM 334 CG TYR A 175 1.085 -4.996 8.269 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.884 -5.104 9.640 1.00 0.00 C ATOM 336 CD2 TYR A 175 -0.024 -4.779 7.459 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.382 -5.003 10.187 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.292 -4.675 7.999 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.465 -4.788 9.362 1.00 0.00 C ATOM 340 OH TYR A 175 -2.727 -4.686 9.902 1.00 0.00 O ATOM 0 H TYR A 175 4.351 -3.001 6.033 1.00 0.00 H new ATOM 0 HA TYR A 175 2.543 -2.986 7.319 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.392 -5.510 6.665 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.050 -5.823 8.259 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.731 -5.270 10.289 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.107 -4.690 6.391 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -0.521 -5.092 11.254 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -2.143 -4.506 7.356 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.378 -4.534 9.186 1.00 0.00 H new ATOM 350 N PHE A 176 4.972 -3.886 9.330 1.00 0.00 N ATOM 351 CA PHE A 176 5.573 -3.609 10.629 1.00 0.00 C ATOM 352 C PHE A 176 6.494 -2.392 10.562 1.00 0.00 C ATOM 353 O PHE A 176 7.336 -2.191 11.437 1.00 0.00 O ATOM 354 CB PHE A 176 6.352 -4.831 11.125 1.00 0.00 C ATOM 355 CG PHE A 176 5.799 -5.418 12.392 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.582 -6.081 12.391 1.00 0.00 C ATOM 357 CD2 PHE A 176 6.496 -5.307 13.584 1.00 0.00 C ATOM 358 CE1 PHE A 176 4.071 -6.623 13.555 1.00 0.00 C ATOM 359 CE2 PHE A 176 5.990 -5.847 14.752 1.00 0.00 C ATOM 360 CZ PHE A 176 4.776 -6.506 14.737 1.00 0.00 C ATOM 0 H PHE A 176 5.552 -4.447 8.706 1.00 0.00 H new ATOM 0 HA PHE A 176 4.769 -3.389 11.332 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.348 -5.595 10.348 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.392 -4.548 11.288 1.00 0.00 H new ATOM 0 HD1 PHE A 176 4.026 -6.175 11.470 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.446 -4.793 13.601 1.00 0.00 H new ATOM 0 HE1 PHE A 176 3.122 -7.137 13.540 1.00 0.00 H new ATOM 0 HE2 PHE A 176 6.543 -5.754 15.675 1.00 0.00 H new ATOM 0 HZ PHE A 176 4.379 -6.929 15.648 1.00 0.00 H new ATOM 370 N LEU A 177 6.325 -1.581 9.521 1.00 0.00 N ATOM 371 CA LEU A 177 7.136 -0.382 9.346 1.00 0.00 C ATOM 372 C LEU A 177 6.601 0.769 10.200 1.00 0.00 C ATOM 373 O LEU A 177 7.370 1.460 10.868 1.00 0.00 O ATOM 374 CB LEU A 177 7.169 0.028 7.871 1.00 0.00 C ATOM 375 CG LEU A 177 8.329 -0.559 7.063 1.00 0.00 C ATOM 376 CD1 LEU A 177 8.292 -0.053 5.629 1.00 0.00 C ATOM 377 CD2 LEU A 177 9.658 -0.217 7.719 1.00 0.00 C ATOM 0 H LEU A 177 5.634 -1.733 8.787 1.00 0.00 H new ATOM 0 HA LEU A 177 8.151 -0.609 9.673 1.00 0.00 H new ATOM 0 HB2 LEU A 177 6.231 -0.274 7.404 1.00 0.00 H new ATOM 0 HB3 LEU A 177 7.219 1.115 7.813 1.00 0.00 H new ATOM 0 HG LEU A 177 8.223 -1.644 7.044 1.00 0.00 H new ATOM 0 HD11 LEU A 177 9.124 -0.481 5.070 1.00 0.00 H new ATOM 0 HD12 LEU A 177 7.352 -0.349 5.163 1.00 0.00 H new ATOM 0 HD13 LEU A 177 8.373 1.034 5.625 1.00 0.00 H new ATOM 0 HD21 LEU A 177 10.473 -0.641 7.133 1.00 0.00 H new ATOM 0 HD22 LEU A 177 9.772 0.866 7.768 1.00 0.00 H new ATOM 0 HD23 LEU A 177 9.683 -0.630 8.727 1.00 0.00 H new ATOM 389 N PRO A 178 5.270 0.991 10.189 1.00 0.00 N ATOM 390 CA PRO A 178 4.638 2.065 10.970 1.00 0.00 C ATOM 391 C PRO A 178 4.983 1.988 12.456 1.00 0.00 C ATOM 392 O PRO A 178 6.007 1.421 12.836 1.00 0.00 O ATOM 393 CB PRO A 178 3.139 1.828 10.755 1.00 0.00 C ATOM 394 CG PRO A 178 3.053 1.085 9.469 1.00 0.00 C ATOM 395 CD PRO A 178 4.279 0.220 9.415 1.00 0.00 C ATOM 0 HA PRO A 178 4.978 3.051 10.652 1.00 0.00 H new ATOM 0 HB2 PRO A 178 2.708 1.252 11.574 1.00 0.00 H new ATOM 0 HB3 PRO A 178 2.593 2.770 10.705 1.00 0.00 H new ATOM 0 HG2 PRO A 178 2.146 0.482 9.426 1.00 0.00 H new ATOM 0 HG3 PRO A 178 3.020 1.771 8.622 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.099 -0.761 9.855 1.00 0.00 H new ATOM 0 HD3 PRO A 178 4.610 0.054 8.390 1.00 0.00 H new ATOM 403 N LEU A 179 4.125 2.568 13.294 1.00 0.00 N ATOM 404 CA LEU A 179 4.341 2.573 14.740 1.00 0.00 C ATOM 405 C LEU A 179 5.401 3.603 15.114 1.00 0.00 C ATOM 406 O LEU A 179 6.519 3.256 15.496 1.00 0.00 O ATOM 407 CB LEU A 179 4.748 1.178 15.236 1.00 0.00 C ATOM 408 CG LEU A 179 3.884 0.617 16.367 1.00 0.00 C ATOM 409 CD1 LEU A 179 3.927 -0.904 16.367 1.00 0.00 C ATOM 410 CD2 LEU A 179 4.341 1.165 17.711 1.00 0.00 C ATOM 0 H LEU A 179 3.272 3.041 12.996 1.00 0.00 H new ATOM 0 HA LEU A 179 3.404 2.846 15.225 1.00 0.00 H new ATOM 0 HB2 LEU A 179 4.714 0.485 14.395 1.00 0.00 H new ATOM 0 HB3 LEU A 179 5.783 1.217 15.575 1.00 0.00 H new ATOM 0 HG LEU A 179 2.854 0.932 16.201 1.00 0.00 H new ATOM 0 HD11 LEU A 179 3.307 -1.286 17.178 1.00 0.00 H new ATOM 0 HD12 LEU A 179 3.550 -1.279 15.415 1.00 0.00 H new ATOM 0 HD13 LEU A 179 4.955 -1.239 16.508 1.00 0.00 H new ATOM 0 HD21 LEU A 179 3.715 0.755 18.503 1.00 0.00 H new ATOM 0 HD22 LEU A 179 5.379 0.882 17.886 1.00 0.00 H new ATOM 0 HD23 LEU A 179 4.257 2.252 17.708 1.00 0.00 H new ATOM 422 N ARG A 180 5.039 4.875 14.991 1.00 0.00 N ATOM 423 CA ARG A 180 5.952 5.969 15.308 1.00 0.00 C ATOM 424 C ARG A 180 7.124 5.995 14.330 1.00 0.00 C ATOM 425 O ARG A 180 8.288 5.980 14.737 1.00 0.00 O ATOM 426 CB ARG A 180 6.470 5.837 16.742 1.00 0.00 C ATOM 427 CG ARG A 180 5.366 5.661 17.773 1.00 0.00 C ATOM 428 CD ARG A 180 5.154 4.197 18.120 1.00 0.00 C ATOM 429 NE ARG A 180 5.236 3.956 19.559 1.00 0.00 N ATOM 430 CZ ARG A 180 6.374 3.967 20.249 1.00 0.00 C ATOM 431 NH1 ARG A 180 7.527 4.211 19.638 1.00 0.00 N ATOM 432 NH2 ARG A 180 6.359 3.735 21.555 1.00 0.00 N ATOM 0 H ARG A 180 4.117 5.175 14.673 1.00 0.00 H new ATOM 0 HA ARG A 180 5.402 6.906 15.217 1.00 0.00 H new ATOM 0 HB2 ARG A 180 7.147 4.985 16.798 1.00 0.00 H new ATOM 0 HB3 ARG A 180 7.052 6.724 16.993 1.00 0.00 H new ATOM 0 HG2 ARG A 180 5.619 6.217 18.676 1.00 0.00 H new ATOM 0 HG3 ARG A 180 4.437 6.083 17.388 1.00 0.00 H new ATOM 0 HD2 ARG A 180 4.179 3.876 17.754 1.00 0.00 H new ATOM 0 HD3 ARG A 180 5.902 3.591 17.608 1.00 0.00 H new ATOM 0 HE ARG A 180 4.370 3.768 20.064 1.00 0.00 H new ATOM 0 HH11 ARG A 180 7.544 4.391 18.634 1.00 0.00 H new ATOM 0 HH12 ARG A 180 8.396 4.218 20.172 1.00 0.00 H new ATOM 0 HH21 ARG A 180 5.476 3.548 22.030 1.00 0.00 H new ATOM 0 HH22 ARG A 180 7.231 3.743 22.084 1.00 0.00 H new HETATM 446 N HSL A 181 6.777 6.036 12.992 1.00 0.00 N HETATM 447 CA HSL A 181 7.771 6.065 11.937 1.00 0.00 C HETATM 448 C HSL A 181 7.681 7.334 11.101 1.00 0.00 C HETATM 449 O HSL A 181 7.472 8.458 11.494 1.00 0.00 O HETATM 450 CB HSL A 181 7.611 4.962 10.904 1.00 0.00 C HETATM 451 CG HSL A 181 8.099 5.643 9.633 1.00 0.00 C HETATM 452 OD HSL A 181 7.877 7.018 9.810 1.00 0.00 O HETATM 0 HG3 HSL A 181 9.156 5.439 9.464 1.00 0.00 H new HETATM 0 HG2 HSL A 181 7.560 5.271 8.762 1.00 0.00 H new HETATM 0 HB3 HSL A 181 8.207 4.083 11.150 1.00 0.00 H new HETATM 0 HB2 HSL A 181 6.576 4.631 10.818 1.00 0.00 H new HETATM 0 HA HSL A 181 8.706 5.968 12.488 1.00 0.00 H new TER 459 HSL A 181