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= -0.142 X(o=-0.14,f=-0.0033) USER MOD Single : A 158 SER OG : rot -36:sc= -0.0783! USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 -3.030 2.629 -13.680 1.00 0.00 N ATOM 2 CA PHE A 155 -3.257 2.619 -15.149 1.00 0.00 C ATOM 3 C PHE A 155 -2.465 3.728 -15.838 1.00 0.00 C ATOM 4 O PHE A 155 -1.345 3.505 -16.293 1.00 0.00 O ATOM 5 CB PHE A 155 -4.756 2.782 -15.412 1.00 0.00 C ATOM 6 CG PHE A 155 -5.553 1.537 -15.150 1.00 0.00 C ATOM 7 CD1 PHE A 155 -5.836 1.141 -13.852 1.00 0.00 C ATOM 8 CD2 PHE A 155 -6.022 0.764 -16.200 1.00 0.00 C ATOM 9 CE1 PHE A 155 -6.571 -0.004 -13.607 1.00 0.00 C ATOM 10 CE2 PHE A 155 -6.756 -0.382 -15.961 1.00 0.00 C ATOM 11 CZ PHE A 155 -7.031 -0.766 -14.663 1.00 0.00 C ATOM 0 HA PHE A 155 -2.909 1.672 -15.561 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -5.140 3.587 -14.786 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -4.903 3.086 -16.448 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -5.478 1.734 -13.023 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -5.811 1.061 -17.217 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -6.785 -0.302 -12.591 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -7.114 -0.977 -16.788 1.00 0.00 H new ATOM 0 HZ PHE A 155 -7.605 -1.661 -14.474 1.00 0.00 H new ATOM 23 N LEU A 156 -3.056 4.917 -15.916 1.00 0.00 N ATOM 24 CA LEU A 156 -2.412 6.053 -16.552 1.00 0.00 C ATOM 25 C LEU A 156 -3.160 7.344 -16.234 1.00 0.00 C ATOM 26 O LEU A 156 -3.355 8.193 -17.103 1.00 0.00 O ATOM 27 CB LEU A 156 -2.355 5.836 -18.067 1.00 0.00 C ATOM 28 CG LEU A 156 -1.155 5.034 -18.579 1.00 0.00 C ATOM 29 CD1 LEU A 156 -0.979 5.244 -20.074 1.00 0.00 C ATOM 30 CD2 LEU A 156 0.113 5.422 -17.834 1.00 0.00 C ATOM 0 H LEU A 156 -3.985 5.115 -15.543 1.00 0.00 H new ATOM 0 HA LEU A 156 -1.397 6.141 -16.164 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -3.268 5.327 -18.377 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -2.352 6.811 -18.555 1.00 0.00 H new ATOM 0 HG LEU A 156 -1.346 3.977 -18.395 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -0.122 4.668 -20.424 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -1.877 4.913 -20.596 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -0.811 6.302 -20.276 1.00 0.00 H new ATOM 0 HD21 LEU A 156 0.952 4.839 -18.215 1.00 0.00 H new ATOM 0 HD22 LEU A 156 0.312 6.483 -17.982 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -0.014 5.222 -16.770 1.00 0.00 H new ATOM 42 N GLN A 157 -3.574 7.485 -14.979 1.00 0.00 N ATOM 43 CA GLN A 157 -4.297 8.673 -14.541 1.00 0.00 C ATOM 44 C GLN A 157 -4.405 8.709 -13.022 1.00 0.00 C ATOM 45 O GLN A 157 -5.489 8.868 -12.460 1.00 0.00 O ATOM 46 CB GLN A 157 -5.690 8.718 -15.171 1.00 0.00 C ATOM 47 CG GLN A 157 -6.353 10.084 -15.082 1.00 0.00 C ATOM 48 CD GLN A 157 -6.870 10.571 -16.422 1.00 0.00 C ATOM 49 OE1 GLN A 157 -8.043 10.920 -16.558 1.00 0.00 O ATOM 50 NE2 GLN A 157 -5.995 10.597 -17.420 1.00 0.00 N ATOM 0 H GLN A 157 -3.421 6.791 -14.247 1.00 0.00 H new ATOM 0 HA GLN A 157 -3.738 9.549 -14.869 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -5.616 8.427 -16.219 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -6.326 7.982 -14.680 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -7.180 10.037 -14.373 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -5.637 10.806 -14.689 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -5.032 10.299 -17.262 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -6.285 10.915 -18.345 1.00 0.00 H new ATOM 59 N SER A 158 -3.261 8.564 -12.371 1.00 0.00 N ATOM 60 CA SER A 158 -3.184 8.581 -10.917 1.00 0.00 C ATOM 61 C SER A 158 -1.735 8.772 -10.492 1.00 0.00 C ATOM 62 O SER A 158 -1.127 7.885 -9.893 1.00 0.00 O ATOM 63 CB SER A 158 -3.741 7.282 -10.334 1.00 0.00 C ATOM 64 OG SER A 158 -4.891 6.856 -11.046 1.00 0.00 O ATOM 0 H SER A 158 -2.362 8.432 -12.834 1.00 0.00 H new ATOM 0 HA SER A 158 -3.785 9.408 -10.537 1.00 0.00 H new ATOM 0 HB2 SER A 158 -2.977 6.505 -10.372 1.00 0.00 H new ATOM 0 HB3 SER A 158 -3.993 7.430 -9.284 1.00 0.00 H new ATOM 0 HG SER A 158 -5.417 7.638 -11.316 1.00 0.00 H new ATOM 70 N ASP A 159 -1.182 9.933 -10.834 1.00 0.00 N ATOM 71 CA ASP A 159 0.207 10.250 -10.520 1.00 0.00 C ATOM 72 C ASP A 159 1.145 9.521 -11.479 1.00 0.00 C ATOM 73 O ASP A 159 1.920 10.150 -12.197 1.00 0.00 O ATOM 74 CB ASP A 159 0.541 9.881 -9.070 1.00 0.00 C ATOM 75 CG ASP A 159 1.089 11.056 -8.286 1.00 0.00 C ATOM 76 OD1 ASP A 159 1.685 11.960 -8.909 1.00 0.00 O ATOM 77 OD2 ASP A 159 0.923 11.073 -7.048 1.00 0.00 O ATOM 0 H ASP A 159 -1.678 10.673 -11.331 1.00 0.00 H new ATOM 0 HA ASP A 159 0.345 11.325 -10.638 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -0.356 9.506 -8.578 1.00 0.00 H new ATOM 0 HB3 ASP A 159 1.271 9.071 -9.063 1.00 0.00 H new ATOM 82 N VAL A 160 1.064 8.191 -11.481 1.00 0.00 N ATOM 83 CA VAL A 160 1.898 7.365 -12.347 1.00 0.00 C ATOM 84 C VAL A 160 3.349 7.391 -11.881 1.00 0.00 C ATOM 85 O VAL A 160 3.924 6.356 -11.548 1.00 0.00 O ATOM 86 CB VAL A 160 1.811 7.813 -13.820 1.00 0.00 C ATOM 87 CG1 VAL A 160 2.711 6.960 -14.702 1.00 0.00 C ATOM 88 CG2 VAL A 160 0.371 7.753 -14.307 1.00 0.00 C ATOM 0 H VAL A 160 0.425 7.662 -10.888 1.00 0.00 H new ATOM 0 HA VAL A 160 1.520 6.345 -12.282 1.00 0.00 H new ATOM 0 HB VAL A 160 2.157 8.845 -13.884 1.00 0.00 H new ATOM 0 HG11 VAL A 160 2.632 7.296 -15.736 1.00 0.00 H new ATOM 0 HG12 VAL A 160 3.744 7.055 -14.368 1.00 0.00 H new ATOM 0 HG13 VAL A 160 2.403 5.917 -14.635 1.00 0.00 H new ATOM 0 HG21 VAL A 160 0.325 8.072 -15.348 1.00 0.00 H new ATOM 0 HG22 VAL A 160 0.001 6.731 -14.224 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -0.247 8.413 -13.698 1.00 0.00 H new ATOM 98 N PHE A 161 3.930 8.586 -11.846 1.00 0.00 N ATOM 99 CA PHE A 161 5.309 8.757 -11.407 1.00 0.00 C ATOM 100 C PHE A 161 5.435 8.629 -9.885 1.00 0.00 C ATOM 101 O PHE A 161 6.411 9.100 -9.302 1.00 0.00 O ATOM 102 CB PHE A 161 5.845 10.116 -11.858 1.00 0.00 C ATOM 103 CG PHE A 161 7.340 10.230 -11.773 1.00 0.00 C ATOM 104 CD1 PHE A 161 8.148 9.656 -12.742 1.00 0.00 C ATOM 105 CD2 PHE A 161 7.938 10.909 -10.723 1.00 0.00 C ATOM 106 CE1 PHE A 161 9.524 9.758 -12.666 1.00 0.00 C ATOM 107 CE2 PHE A 161 9.314 11.014 -10.642 1.00 0.00 C ATOM 108 CZ PHE A 161 10.108 10.438 -11.615 1.00 0.00 C ATOM 0 H PHE A 161 3.465 9.452 -12.117 1.00 0.00 H new ATOM 0 HA PHE A 161 5.901 7.964 -11.864 1.00 0.00 H new ATOM 0 HB2 PHE A 161 5.533 10.297 -12.886 1.00 0.00 H new ATOM 0 HB3 PHE A 161 5.394 10.897 -11.246 1.00 0.00 H new ATOM 0 HD1 PHE A 161 7.697 9.123 -13.566 1.00 0.00 H new ATOM 0 HD2 PHE A 161 7.322 11.361 -9.960 1.00 0.00 H new ATOM 0 HE1 PHE A 161 10.142 9.306 -13.428 1.00 0.00 H new ATOM 0 HE2 PHE A 161 9.768 11.546 -9.819 1.00 0.00 H new ATOM 0 HZ PHE A 161 11.183 10.519 -11.554 1.00 0.00 H new ATOM 118 N PHE A 162 4.453 7.991 -9.247 1.00 0.00 N ATOM 119 CA PHE A 162 4.475 7.813 -7.796 1.00 0.00 C ATOM 120 C PHE A 162 3.439 6.795 -7.324 1.00 0.00 C ATOM 121 O PHE A 162 3.531 6.291 -6.205 1.00 0.00 O ATOM 122 CB PHE A 162 4.225 9.136 -7.081 1.00 0.00 C ATOM 123 CG PHE A 162 5.438 10.016 -6.984 1.00 0.00 C ATOM 124 CD1 PHE A 162 6.488 9.683 -6.143 1.00 0.00 C ATOM 125 CD2 PHE A 162 5.528 11.178 -7.734 1.00 0.00 C ATOM 126 CE1 PHE A 162 7.603 10.492 -6.050 1.00 0.00 C ATOM 127 CE2 PHE A 162 6.642 11.991 -7.646 1.00 0.00 C ATOM 128 CZ PHE A 162 7.682 11.647 -6.803 1.00 0.00 C ATOM 0 H PHE A 162 3.637 7.591 -9.710 1.00 0.00 H new ATOM 0 HA PHE A 162 5.468 7.439 -7.548 1.00 0.00 H new ATOM 0 HB2 PHE A 162 3.437 9.677 -7.605 1.00 0.00 H new ATOM 0 HB3 PHE A 162 3.857 8.930 -6.076 1.00 0.00 H new ATOM 0 HD1 PHE A 162 6.433 8.780 -5.553 1.00 0.00 H new ATOM 0 HD2 PHE A 162 4.718 11.451 -8.395 1.00 0.00 H new ATOM 0 HE1 PHE A 162 8.413 10.222 -5.389 1.00 0.00 H new ATOM 0 HE2 PHE A 162 6.700 12.894 -8.235 1.00 0.00 H new ATOM 0 HZ PHE A 162 8.554 12.280 -6.733 1.00 0.00 H new ATOM 138 N LEU A 163 2.457 6.482 -8.167 1.00 0.00 N ATOM 139 CA LEU A 163 1.438 5.514 -7.796 1.00 0.00 C ATOM 140 C LEU A 163 2.102 4.179 -7.515 1.00 0.00 C ATOM 141 O LEU A 163 1.781 3.498 -6.540 1.00 0.00 O ATOM 142 CB LEU A 163 0.406 5.366 -8.913 1.00 0.00 C ATOM 143 CG LEU A 163 -1.028 5.145 -8.436 1.00 0.00 C ATOM 144 CD1 LEU A 163 -1.167 3.785 -7.771 1.00 0.00 C ATOM 145 CD2 LEU A 163 -1.449 6.253 -7.481 1.00 0.00 C ATOM 0 H LEU A 163 2.349 6.881 -9.099 1.00 0.00 H new ATOM 0 HA LEU A 163 0.921 5.861 -6.902 1.00 0.00 H new ATOM 0 HB2 LEU A 163 0.433 6.261 -9.534 1.00 0.00 H new ATOM 0 HB3 LEU A 163 0.696 4.529 -9.548 1.00 0.00 H new ATOM 0 HG LEU A 163 -1.687 5.170 -9.304 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -2.196 3.646 -7.438 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -0.908 3.003 -8.485 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -0.497 3.729 -6.913 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -2.473 6.079 -7.151 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -0.786 6.260 -6.616 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -1.390 7.215 -7.991 1.00 0.00 H new ATOM 157 N PHE A 164 3.061 3.832 -8.365 1.00 0.00 N ATOM 158 CA PHE A 164 3.818 2.601 -8.209 1.00 0.00 C ATOM 159 C PHE A 164 2.896 1.407 -7.978 1.00 0.00 C ATOM 160 O PHE A 164 3.268 0.450 -7.299 1.00 0.00 O ATOM 161 CB PHE A 164 4.799 2.754 -7.045 1.00 0.00 C ATOM 162 CG PHE A 164 6.172 2.224 -7.344 1.00 0.00 C ATOM 163 CD1 PHE A 164 7.120 3.025 -7.959 1.00 0.00 C ATOM 164 CD2 PHE A 164 6.514 0.922 -7.011 1.00 0.00 C ATOM 165 CE1 PHE A 164 8.384 2.539 -8.236 1.00 0.00 C ATOM 166 CE2 PHE A 164 7.776 0.432 -7.285 1.00 0.00 C ATOM 167 CZ PHE A 164 8.713 1.241 -7.899 1.00 0.00 C ATOM 0 H PHE A 164 3.332 4.391 -9.174 1.00 0.00 H new ATOM 0 HA PHE A 164 4.371 2.413 -9.129 1.00 0.00 H new ATOM 0 HB2 PHE A 164 4.875 3.809 -6.781 1.00 0.00 H new ATOM 0 HB3 PHE A 164 4.400 2.235 -6.173 1.00 0.00 H new ATOM 0 HD1 PHE A 164 6.869 4.041 -8.225 1.00 0.00 H new ATOM 0 HD2 PHE A 164 5.786 0.284 -6.532 1.00 0.00 H new ATOM 0 HE1 PHE A 164 9.114 3.174 -8.716 1.00 0.00 H new ATOM 0 HE2 PHE A 164 8.030 -0.583 -7.019 1.00 0.00 H new ATOM 0 HZ PHE A 164 9.700 0.859 -8.115 1.00 0.00 H new ATOM 177 N LEU A 165 1.689 1.481 -8.544 1.00 0.00 N ATOM 178 CA LEU A 165 0.688 0.417 -8.410 1.00 0.00 C ATOM 179 C LEU A 165 -0.125 0.576 -7.134 1.00 0.00 C ATOM 180 O LEU A 165 -1.232 0.047 -7.028 1.00 0.00 O ATOM 181 CB LEU A 165 1.336 -0.969 -8.408 1.00 0.00 C ATOM 182 CG LEU A 165 0.627 -2.015 -9.271 1.00 0.00 C ATOM 183 CD1 LEU A 165 -0.837 -2.128 -8.876 1.00 0.00 C ATOM 184 CD2 LEU A 165 0.758 -1.665 -10.746 1.00 0.00 C ATOM 0 H LEU A 165 1.378 2.274 -9.105 1.00 0.00 H new ATOM 0 HA LEU A 165 0.029 0.505 -9.274 1.00 0.00 H new ATOM 0 HB2 LEU A 165 2.366 -0.873 -8.753 1.00 0.00 H new ATOM 0 HB3 LEU A 165 1.376 -1.333 -7.381 1.00 0.00 H new ATOM 0 HG LEU A 165 1.103 -2.981 -9.103 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -1.326 -2.876 -9.500 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -0.910 -2.425 -7.830 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -1.327 -1.164 -9.015 1.00 0.00 H new ATOM 0 HD21 LEU A 165 0.248 -2.419 -11.346 1.00 0.00 H new ATOM 0 HD22 LEU A 165 0.307 -0.690 -10.930 1.00 0.00 H new ATOM 0 HD23 LEU A 165 1.812 -1.635 -11.021 1.00 0.00 H new ATOM 196 N LEU A 166 0.433 1.275 -6.155 1.00 0.00 N ATOM 197 CA LEU A 166 -0.245 1.453 -4.889 1.00 0.00 C ATOM 198 C LEU A 166 0.348 2.630 -4.108 1.00 0.00 C ATOM 199 O LEU A 166 1.514 2.599 -3.712 1.00 0.00 O ATOM 200 CB LEU A 166 -0.156 0.136 -4.099 1.00 0.00 C ATOM 201 CG LEU A 166 0.923 0.065 -3.012 1.00 0.00 C ATOM 202 CD1 LEU A 166 0.697 -1.145 -2.119 1.00 0.00 C ATOM 203 CD2 LEU A 166 2.311 0.016 -3.640 1.00 0.00 C ATOM 0 H LEU A 166 1.347 1.723 -6.217 1.00 0.00 H new ATOM 0 HA LEU A 166 -1.294 1.695 -5.060 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -1.124 -0.049 -3.632 1.00 0.00 H new ATOM 0 HB3 LEU A 166 0.017 -0.675 -4.806 1.00 0.00 H new ATOM 0 HG LEU A 166 0.856 0.963 -2.398 1.00 0.00 H new ATOM 0 HD11 LEU A 166 1.471 -1.181 -1.353 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -0.281 -1.069 -1.644 1.00 0.00 H new ATOM 0 HD13 LEU A 166 0.739 -2.053 -2.720 1.00 0.00 H new ATOM 0 HD21 LEU A 166 3.064 -0.034 -2.854 1.00 0.00 H new ATOM 0 HD22 LEU A 166 2.391 -0.865 -4.276 1.00 0.00 H new ATOM 0 HD23 LEU A 166 2.471 0.912 -4.239 1.00 0.00 H new ATOM 215 N PRO A 167 -0.443 3.697 -3.887 1.00 0.00 N ATOM 216 CA PRO A 167 0.020 4.880 -3.164 1.00 0.00 C ATOM 217 C PRO A 167 0.705 4.552 -1.839 1.00 0.00 C ATOM 218 O PRO A 167 1.699 5.183 -1.481 1.00 0.00 O ATOM 219 CB PRO A 167 -1.248 5.713 -2.923 1.00 0.00 C ATOM 220 CG PRO A 167 -2.397 4.930 -3.477 1.00 0.00 C ATOM 221 CD PRO A 167 -1.833 3.837 -4.343 1.00 0.00 C ATOM 0 HA PRO A 167 0.778 5.407 -3.743 1.00 0.00 H new ATOM 0 HB2 PRO A 167 -1.388 5.903 -1.859 1.00 0.00 H new ATOM 0 HB3 PRO A 167 -1.171 6.684 -3.413 1.00 0.00 H new ATOM 0 HG2 PRO A 167 -2.996 4.508 -2.670 1.00 0.00 H new ATOM 0 HG3 PRO A 167 -3.055 5.576 -4.058 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -2.388 2.907 -4.222 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -1.881 4.101 -5.399 1.00 0.00 H new ATOM 229 N PRO A 168 0.184 3.576 -1.076 1.00 0.00 N ATOM 230 CA PRO A 168 0.752 3.204 0.213 1.00 0.00 C ATOM 231 C PRO A 168 1.773 2.075 0.113 1.00 0.00 C ATOM 232 O PRO A 168 1.453 0.911 0.354 1.00 0.00 O ATOM 233 CB PRO A 168 -0.488 2.751 0.963 1.00 0.00 C ATOM 234 CG PRO A 168 -1.308 2.064 -0.076 1.00 0.00 C ATOM 235 CD PRO A 168 -1.012 2.766 -1.382 1.00 0.00 C ATOM 0 HA PRO A 168 1.308 4.014 0.685 1.00 0.00 H new ATOM 0 HB2 PRO A 168 -0.235 2.077 1.782 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -1.022 3.596 1.399 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -1.052 1.006 -0.136 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -2.369 2.122 0.165 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -0.820 2.055 -2.185 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -1.848 3.389 -1.701 1.00 0.00 H new ATOM 243 N ILE A 169 3.005 2.427 -0.242 1.00 0.00 N ATOM 244 CA ILE A 169 4.075 1.444 -0.372 1.00 0.00 C ATOM 245 C ILE A 169 4.617 1.032 0.996 1.00 0.00 C ATOM 246 O ILE A 169 4.812 -0.151 1.265 1.00 0.00 O ATOM 247 CB ILE A 169 5.227 1.981 -1.254 1.00 0.00 C ATOM 248 CG1 ILE A 169 6.013 0.821 -1.869 1.00 0.00 C ATOM 249 CG2 ILE A 169 6.152 2.898 -0.464 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.734 0.616 -3.342 1.00 0.00 C ATOM 0 H ILE A 169 3.287 3.386 -0.445 1.00 0.00 H new ATOM 0 HA ILE A 169 3.647 0.566 -0.856 1.00 0.00 H new ATOM 0 HB ILE A 169 4.786 2.570 -2.058 1.00 0.00 H new ATOM 0 HG12 ILE A 169 7.079 1.001 -1.731 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.773 -0.096 -1.331 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.950 3.257 -1.114 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.584 3.747 -0.083 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.585 2.347 0.371 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.325 -0.222 -3.711 1.00 0.00 H new ATOM 0 HD12 ILE A 169 4.674 0.404 -3.486 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.001 1.518 -3.892 1.00 0.00 H new ATOM 262 N ILE A 170 4.862 2.022 1.848 1.00 0.00 N ATOM 263 CA ILE A 170 5.390 1.782 3.190 1.00 0.00 C ATOM 264 C ILE A 170 4.330 1.174 4.104 1.00 0.00 C ATOM 265 O ILE A 170 4.621 0.286 4.906 1.00 0.00 O ATOM 266 CB ILE A 170 5.909 3.082 3.836 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.737 3.892 2.834 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.730 2.765 5.077 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.067 5.175 2.393 1.00 0.00 C ATOM 0 H ILE A 170 4.702 3.006 1.632 1.00 0.00 H new ATOM 0 HA ILE A 170 6.217 1.082 3.075 1.00 0.00 H new ATOM 0 HB ILE A 170 5.051 3.685 4.133 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.702 4.131 3.281 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.936 3.276 1.957 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.090 3.693 5.522 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.109 2.233 5.798 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.580 2.141 4.801 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.710 5.696 1.684 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.115 4.943 1.916 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.893 5.811 3.261 1.00 0.00 H new ATOM 281 N LEU A 171 3.099 1.658 3.972 1.00 0.00 N ATOM 282 CA LEU A 171 1.984 1.168 4.781 1.00 0.00 C ATOM 283 C LEU A 171 1.608 -0.262 4.414 1.00 0.00 C ATOM 284 O LEU A 171 0.721 -0.861 5.021 1.00 0.00 O ATOM 285 CB LEU A 171 0.776 2.069 4.584 1.00 0.00 C ATOM 286 CG LEU A 171 -0.401 1.802 5.528 1.00 0.00 C ATOM 287 CD1 LEU A 171 -0.944 3.107 6.089 1.00 0.00 C ATOM 288 CD2 LEU A 171 -1.498 1.031 4.808 1.00 0.00 C ATOM 0 H LEU A 171 2.846 2.392 3.310 1.00 0.00 H new ATOM 0 HA LEU A 171 2.299 1.180 5.824 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.092 3.105 4.708 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.428 1.963 3.557 1.00 0.00 H new ATOM 0 HG LEU A 171 -0.043 1.195 6.360 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -1.779 2.896 6.757 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.158 3.620 6.642 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -1.285 3.741 5.271 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -2.326 0.850 5.494 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -1.852 1.612 3.957 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -1.103 0.078 4.457 1.00 0.00 H new ATOM 300 N ASP A 172 2.290 -0.796 3.421 1.00 0.00 N ATOM 301 CA ASP A 172 2.050 -2.150 2.956 1.00 0.00 C ATOM 302 C ASP A 172 3.347 -2.764 2.442 1.00 0.00 C ATOM 303 O ASP A 172 3.337 -3.795 1.770 1.00 0.00 O ATOM 304 CB ASP A 172 0.988 -2.155 1.855 1.00 0.00 C ATOM 305 CG ASP A 172 -0.376 -2.566 2.372 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.433 -3.361 3.333 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.389 -2.090 1.817 1.00 0.00 O ATOM 0 H ASP A 172 3.026 -0.305 2.913 1.00 0.00 H new ATOM 0 HA ASP A 172 1.685 -2.747 3.791 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.922 -1.161 1.413 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.294 -2.837 1.062 1.00 0.00 H new ATOM 312 N ALA A 173 4.470 -2.138 2.799 1.00 0.00 N ATOM 313 CA ALA A 173 5.778 -2.637 2.416 1.00 0.00 C ATOM 314 C ALA A 173 6.178 -3.742 3.376 1.00 0.00 C ATOM 315 O ALA A 173 6.629 -4.813 2.971 1.00 0.00 O ATOM 316 CB ALA A 173 6.811 -1.521 2.433 1.00 0.00 C ATOM 0 H ALA A 173 4.492 -1.283 3.354 1.00 0.00 H new ATOM 0 HA ALA A 173 5.731 -3.028 1.400 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.783 -1.920 2.142 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.515 -0.741 1.732 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.877 -1.101 3.437 1.00 0.00 H new ATOM 322 N GLY A 174 5.987 -3.464 4.664 1.00 0.00 N ATOM 323 CA GLY A 174 6.309 -4.434 5.693 1.00 0.00 C ATOM 324 C GLY A 174 5.301 -4.441 6.834 1.00 0.00 C ATOM 325 O GLY A 174 5.453 -5.207 7.780 1.00 0.00 O ATOM 0 H GLY A 174 5.614 -2.581 5.012 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.354 -5.428 5.248 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.300 -4.218 6.092 1.00 0.00 H new ATOM 329 N TYR A 175 4.275 -3.583 6.733 1.00 0.00 N ATOM 330 CA TYR A 175 3.211 -3.456 7.738 1.00 0.00 C ATOM 331 C TYR A 175 3.744 -3.138 9.137 1.00 0.00 C ATOM 332 O TYR A 175 3.291 -2.186 9.772 1.00 0.00 O ATOM 333 CB TYR A 175 2.318 -4.706 7.776 1.00 0.00 C ATOM 334 CG TYR A 175 3.042 -6.001 8.066 1.00 0.00 C ATOM 335 CD1 TYR A 175 3.302 -6.398 9.373 1.00 0.00 C ATOM 336 CD2 TYR A 175 3.457 -6.834 7.033 1.00 0.00 C ATOM 337 CE1 TYR A 175 3.958 -7.585 9.640 1.00 0.00 C ATOM 338 CE2 TYR A 175 4.112 -8.023 7.293 1.00 0.00 C ATOM 339 CZ TYR A 175 4.360 -8.393 8.598 1.00 0.00 C ATOM 340 OH TYR A 175 5.013 -9.576 8.862 1.00 0.00 O ATOM 0 H TYR A 175 4.160 -2.950 5.941 1.00 0.00 H new ATOM 0 HA TYR A 175 2.607 -2.605 7.425 1.00 0.00 H new ATOM 0 HB2 TYR A 175 1.548 -4.561 8.533 1.00 0.00 H new ATOM 0 HB3 TYR A 175 1.809 -4.799 6.817 1.00 0.00 H new ATOM 0 HD1 TYR A 175 2.986 -5.769 10.192 1.00 0.00 H new ATOM 0 HD2 TYR A 175 3.264 -6.547 6.010 1.00 0.00 H new ATOM 0 HE1 TYR A 175 4.155 -7.878 10.661 1.00 0.00 H new ATOM 0 HE2 TYR A 175 4.428 -8.659 6.479 1.00 0.00 H new ATOM 0 HH TYR A 175 5.227 -10.027 8.019 1.00 0.00 H new ATOM 350 N PHE A 176 4.686 -3.933 9.621 1.00 0.00 N ATOM 351 CA PHE A 176 5.247 -3.721 10.951 1.00 0.00 C ATOM 352 C PHE A 176 6.494 -2.836 10.906 1.00 0.00 C ATOM 353 O PHE A 176 7.222 -2.732 11.893 1.00 0.00 O ATOM 354 CB PHE A 176 5.569 -5.068 11.614 1.00 0.00 C ATOM 355 CG PHE A 176 6.812 -5.754 11.095 1.00 0.00 C ATOM 356 CD1 PHE A 176 7.367 -5.411 9.870 1.00 0.00 C ATOM 357 CD2 PHE A 176 7.419 -6.750 11.842 1.00 0.00 C ATOM 358 CE1 PHE A 176 8.502 -6.047 9.405 1.00 0.00 C ATOM 359 CE2 PHE A 176 8.554 -7.391 11.380 1.00 0.00 C ATOM 360 CZ PHE A 176 9.095 -7.039 10.159 1.00 0.00 C ATOM 0 H PHE A 176 5.078 -4.728 9.117 1.00 0.00 H new ATOM 0 HA PHE A 176 4.497 -3.201 11.547 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.680 -4.911 12.687 1.00 0.00 H new ATOM 0 HB3 PHE A 176 4.719 -5.736 11.476 1.00 0.00 H new ATOM 0 HD1 PHE A 176 6.906 -4.638 9.273 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.001 -7.030 12.798 1.00 0.00 H new ATOM 0 HE1 PHE A 176 8.925 -5.768 8.451 1.00 0.00 H new ATOM 0 HE2 PHE A 176 9.017 -8.166 11.973 1.00 0.00 H new ATOM 0 HZ PHE A 176 9.980 -7.539 9.795 1.00 0.00 H new ATOM 370 N LEU A 177 6.730 -2.190 9.765 1.00 0.00 N ATOM 371 CA LEU A 177 7.884 -1.309 9.621 1.00 0.00 C ATOM 372 C LEU A 177 7.678 -0.026 10.423 1.00 0.00 C ATOM 373 O LEU A 177 8.560 0.393 11.175 1.00 0.00 O ATOM 374 CB LEU A 177 8.138 -0.971 8.148 1.00 0.00 C ATOM 375 CG LEU A 177 8.051 -2.155 7.186 1.00 0.00 C ATOM 376 CD1 LEU A 177 7.949 -1.667 5.749 1.00 0.00 C ATOM 377 CD2 LEU A 177 9.256 -3.067 7.356 1.00 0.00 C ATOM 0 H LEU A 177 6.142 -2.260 8.934 1.00 0.00 H new ATOM 0 HA LEU A 177 8.757 -1.834 10.008 1.00 0.00 H new ATOM 0 HB2 LEU A 177 7.417 -0.215 7.835 1.00 0.00 H new ATOM 0 HB3 LEU A 177 9.128 -0.523 8.060 1.00 0.00 H new ATOM 0 HG LEU A 177 7.152 -2.725 7.420 1.00 0.00 H new ATOM 0 HD11 LEU A 177 7.888 -2.523 5.077 1.00 0.00 H new ATOM 0 HD12 LEU A 177 7.056 -1.053 5.636 1.00 0.00 H new ATOM 0 HD13 LEU A 177 8.830 -1.075 5.502 1.00 0.00 H new ATOM 0 HD21 LEU A 177 9.178 -3.905 6.664 1.00 0.00 H new ATOM 0 HD22 LEU A 177 10.168 -2.508 7.148 1.00 0.00 H new ATOM 0 HD23 LEU A 177 9.286 -3.443 8.379 1.00 0.00 H new ATOM 389 N PRO A 178 6.501 0.616 10.283 1.00 0.00 N ATOM 390 CA PRO A 178 6.180 1.851 11.008 1.00 0.00 C ATOM 391 C PRO A 178 6.486 1.746 12.499 1.00 0.00 C ATOM 392 O PRO A 178 6.735 2.752 13.164 1.00 0.00 O ATOM 393 CB PRO A 178 4.676 2.004 10.778 1.00 0.00 C ATOM 394 CG PRO A 178 4.437 1.352 9.465 1.00 0.00 C ATOM 395 CD PRO A 178 5.384 0.186 9.415 1.00 0.00 C ATOM 0 HA PRO A 178 6.770 2.699 10.660 1.00 0.00 H new ATOM 0 HB2 PRO A 178 4.102 1.524 11.571 1.00 0.00 H new ATOM 0 HB3 PRO A 178 4.381 3.053 10.761 1.00 0.00 H new ATOM 0 HG2 PRO A 178 3.402 1.021 9.374 1.00 0.00 H new ATOM 0 HG3 PRO A 178 4.624 2.044 8.644 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.917 -0.727 9.784 1.00 0.00 H new ATOM 0 HD3 PRO A 178 5.720 -0.016 8.398 1.00 0.00 H new ATOM 403 N LEU A 179 6.465 0.523 13.020 1.00 0.00 N ATOM 404 CA LEU A 179 6.737 0.287 14.433 1.00 0.00 C ATOM 405 C LEU A 179 8.198 0.577 14.762 1.00 0.00 C ATOM 406 O LEU A 179 8.501 1.442 15.583 1.00 0.00 O ATOM 407 CB LEU A 179 6.399 -1.157 14.804 1.00 0.00 C ATOM 408 CG LEU A 179 4.907 -1.450 14.971 1.00 0.00 C ATOM 409 CD1 LEU A 179 4.361 -0.744 16.204 1.00 0.00 C ATOM 410 CD2 LEU A 179 4.141 -1.026 13.727 1.00 0.00 C ATOM 0 H LEU A 179 6.262 -0.321 12.484 1.00 0.00 H new ATOM 0 HA LEU A 179 6.110 0.962 15.015 1.00 0.00 H new ATOM 0 HB2 LEU A 179 6.799 -1.817 14.035 1.00 0.00 H new ATOM 0 HB3 LEU A 179 6.909 -1.406 15.735 1.00 0.00 H new ATOM 0 HG LEU A 179 4.777 -2.524 15.105 1.00 0.00 H new ATOM 0 HD11 LEU A 179 3.298 -0.963 16.308 1.00 0.00 H new ATOM 0 HD12 LEU A 179 4.892 -1.094 17.089 1.00 0.00 H new ATOM 0 HD13 LEU A 179 4.501 0.332 16.099 1.00 0.00 H new ATOM 0 HD21 LEU A 179 3.081 -1.241 13.862 1.00 0.00 H new ATOM 0 HD22 LEU A 179 4.276 0.043 13.563 1.00 0.00 H new ATOM 0 HD23 LEU A 179 4.516 -1.576 12.864 1.00 0.00 H new ATOM 422 N ARG A 180 9.101 -0.154 14.117 1.00 0.00 N ATOM 423 CA ARG A 180 10.530 0.022 14.342 1.00 0.00 C ATOM 424 C ARG A 180 11.095 1.113 13.437 1.00 0.00 C ATOM 425 O ARG A 180 12.154 0.944 12.830 1.00 0.00 O ATOM 426 CB ARG A 180 11.273 -1.295 14.102 1.00 0.00 C ATOM 427 CG ARG A 180 10.915 -2.385 15.101 1.00 0.00 C ATOM 428 CD ARG A 180 10.156 -3.528 14.443 1.00 0.00 C ATOM 429 NE ARG A 180 8.903 -3.822 15.134 1.00 0.00 N ATOM 430 CZ ARG A 180 8.834 -4.329 16.363 1.00 0.00 C ATOM 431 NH1 ARG A 180 9.944 -4.605 17.037 1.00 0.00 N ATOM 432 NH2 ARG A 180 7.654 -4.562 16.919 1.00 0.00 N ATOM 0 H ARG A 180 8.868 -0.874 13.434 1.00 0.00 H new ATOM 0 HA ARG A 180 10.673 0.327 15.379 1.00 0.00 H new ATOM 0 HB2 ARG A 180 11.052 -1.649 13.095 1.00 0.00 H new ATOM 0 HB3 ARG A 180 12.346 -1.111 14.147 1.00 0.00 H new ATOM 0 HG2 ARG A 180 11.825 -2.770 15.560 1.00 0.00 H new ATOM 0 HG3 ARG A 180 10.309 -1.960 15.901 1.00 0.00 H new ATOM 0 HD2 ARG A 180 9.946 -3.273 13.404 1.00 0.00 H new ATOM 0 HD3 ARG A 180 10.782 -4.420 14.432 1.00 0.00 H new ATOM 0 HE ARG A 180 8.029 -3.627 14.646 1.00 0.00 H new ATOM 0 HH11 ARG A 180 10.855 -4.429 16.613 1.00 0.00 H new ATOM 0 HH12 ARG A 180 9.886 -4.993 17.978 1.00 0.00 H new ATOM 0 HH21 ARG A 180 6.798 -4.353 16.405 1.00 0.00 H new ATOM 0 HH22 ARG A 180 7.602 -4.950 17.861 1.00 0.00 H new HETATM 446 N HSL A 181 10.338 2.267 13.358 1.00 0.00 N HETATM 447 CA HSL A 181 10.735 3.397 12.543 1.00 0.00 C HETATM 448 C HSL A 181 10.970 4.652 13.373 1.00 0.00 C HETATM 449 O HSL A 181 11.502 4.725 14.454 1.00 0.00 O HETATM 450 CB HSL A 181 9.678 3.842 11.545 1.00 0.00 C HETATM 451 CG HSL A 181 9.918 5.343 11.474 1.00 0.00 C HETATM 452 OD HSL A 181 10.483 5.712 12.706 1.00 0.00 O HETATM 0 HG3 HSL A 181 10.587 5.591 10.650 1.00 0.00 H new HETATM 0 HG2 HSL A 181 8.985 5.878 11.299 1.00 0.00 H new HETATM 0 HB3 HSL A 181 9.806 3.362 10.575 1.00 0.00 H new HETATM 0 HB2 HSL A 181 8.670 3.606 11.886 1.00 0.00 H new HETATM 0 HA HSL A 181 11.632 3.026 12.047 1.00 0.00 H new TER 459 HSL A 181