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) USER MOD Single : A 158 SER OG : rot -67:sc= 0.474 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 -17.158 9.992 -0.802 1.00 0.00 N ATOM 2 CA PHE A 155 -17.594 8.994 -1.814 1.00 0.00 C ATOM 3 C PHE A 155 -16.582 7.862 -1.945 1.00 0.00 C ATOM 4 O PHE A 155 -16.806 6.759 -1.444 1.00 0.00 O ATOM 5 CB PHE A 155 -17.778 9.707 -3.156 1.00 0.00 C ATOM 6 CG PHE A 155 -18.312 8.816 -4.242 1.00 0.00 C ATOM 7 CD1 PHE A 155 -19.310 7.894 -3.974 1.00 0.00 C ATOM 8 CD2 PHE A 155 -17.815 8.905 -5.533 1.00 0.00 C ATOM 9 CE1 PHE A 155 -19.803 7.075 -4.972 1.00 0.00 C ATOM 10 CE2 PHE A 155 -18.304 8.089 -6.535 1.00 0.00 C ATOM 11 CZ PHE A 155 -19.299 7.173 -6.254 1.00 0.00 C ATOM 0 HA PHE A 155 -18.537 8.550 -1.496 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -18.458 10.548 -3.021 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -16.820 10.119 -3.474 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -19.708 7.814 -2.973 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -17.037 9.620 -5.758 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -20.581 6.360 -4.750 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -17.909 8.167 -7.537 1.00 0.00 H new ATOM 0 HZ PHE A 155 -19.682 6.534 -7.036 1.00 0.00 H new ATOM 23 N LEU A 156 -15.468 8.137 -2.614 1.00 0.00 N ATOM 24 CA LEU A 156 -14.429 7.137 -2.801 1.00 0.00 C ATOM 25 C LEU A 156 -13.132 7.783 -3.297 1.00 0.00 C ATOM 26 O LEU A 156 -12.362 8.319 -2.502 1.00 0.00 O ATOM 27 CB LEU A 156 -14.911 6.051 -3.766 1.00 0.00 C ATOM 28 CG LEU A 156 -15.534 4.825 -3.099 1.00 0.00 C ATOM 29 CD1 LEU A 156 -17.039 4.795 -3.326 1.00 0.00 C ATOM 30 CD2 LEU A 156 -14.892 3.546 -3.618 1.00 0.00 C ATOM 0 H LEU A 156 -15.263 9.043 -3.035 1.00 0.00 H new ATOM 0 HA LEU A 156 -14.216 6.671 -1.839 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -15.643 6.488 -4.445 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -14.067 5.726 -4.374 1.00 0.00 H new ATOM 0 HG LEU A 156 -15.350 4.892 -2.027 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -17.462 3.914 -2.843 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -17.489 5.693 -2.902 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -17.245 4.756 -4.396 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -15.350 2.685 -3.130 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -15.042 3.475 -4.695 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -13.824 3.561 -3.400 1.00 0.00 H new ATOM 42 N GLN A 157 -12.886 7.739 -4.606 1.00 0.00 N ATOM 43 CA GLN A 157 -11.677 8.327 -5.174 1.00 0.00 C ATOM 44 C GLN A 157 -10.463 7.472 -4.842 1.00 0.00 C ATOM 45 O GLN A 157 -9.662 7.818 -3.973 1.00 0.00 O ATOM 46 CB GLN A 157 -11.474 9.756 -4.661 1.00 0.00 C ATOM 47 CG GLN A 157 -12.752 10.576 -4.623 1.00 0.00 C ATOM 48 CD GLN A 157 -12.545 11.998 -5.105 1.00 0.00 C ATOM 49 OE1 GLN A 157 -13.135 12.422 -6.099 1.00 0.00 O ATOM 50 NE2 GLN A 157 -11.703 12.744 -4.399 1.00 0.00 N ATOM 0 H GLN A 157 -13.506 7.304 -5.289 1.00 0.00 H new ATOM 0 HA GLN A 157 -11.794 8.364 -6.257 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -11.048 9.716 -3.659 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -10.747 10.261 -5.297 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -13.508 10.093 -5.242 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -13.138 10.594 -3.604 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -11.236 12.351 -3.582 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -11.524 13.710 -4.674 1.00 0.00 H new ATOM 59 N SER A 158 -10.342 6.349 -5.538 1.00 0.00 N ATOM 60 CA SER A 158 -9.237 5.427 -5.325 1.00 0.00 C ATOM 61 C SER A 158 -9.248 4.903 -3.895 1.00 0.00 C ATOM 62 O SER A 158 -8.270 5.038 -3.160 1.00 0.00 O ATOM 63 CB SER A 158 -7.901 6.107 -5.635 1.00 0.00 C ATOM 64 OG SER A 158 -7.464 6.903 -4.546 1.00 0.00 O ATOM 0 H SER A 158 -11.001 6.055 -6.259 1.00 0.00 H new ATOM 0 HA SER A 158 -9.359 4.583 -6.004 1.00 0.00 H new ATOM 0 HB2 SER A 158 -7.149 5.351 -5.860 1.00 0.00 H new ATOM 0 HB3 SER A 158 -8.004 6.729 -6.524 1.00 0.00 H new ATOM 0 HG SER A 158 -8.069 7.666 -4.435 1.00 0.00 H new ATOM 70 N ASP A 159 -10.370 4.300 -3.507 1.00 0.00 N ATOM 71 CA ASP A 159 -10.528 3.750 -2.166 1.00 0.00 C ATOM 72 C ASP A 159 -10.755 4.853 -1.138 1.00 0.00 C ATOM 73 O ASP A 159 -11.768 4.862 -0.441 1.00 0.00 O ATOM 74 CB ASP A 159 -9.302 2.914 -1.777 1.00 0.00 C ATOM 75 CG ASP A 159 -9.673 1.511 -1.341 1.00 0.00 C ATOM 76 OD1 ASP A 159 -10.307 1.368 -0.274 1.00 0.00 O ATOM 77 OD2 ASP A 159 -9.330 0.554 -2.066 1.00 0.00 O ATOM 0 H ASP A 159 -11.186 4.181 -4.107 1.00 0.00 H new ATOM 0 HA ASP A 159 -11.407 3.106 -2.175 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -8.619 2.859 -2.625 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -8.767 3.413 -0.969 1.00 0.00 H new ATOM 82 N VAL A 160 -9.797 5.771 -1.038 1.00 0.00 N ATOM 83 CA VAL A 160 -9.875 6.876 -0.085 1.00 0.00 C ATOM 84 C VAL A 160 -9.379 6.418 1.283 1.00 0.00 C ATOM 85 O VAL A 160 -8.505 7.046 1.881 1.00 0.00 O ATOM 86 CB VAL A 160 -11.308 7.474 0.017 1.00 0.00 C ATOM 87 CG1 VAL A 160 -12.003 7.107 1.325 1.00 0.00 C ATOM 88 CG2 VAL A 160 -11.258 8.985 -0.149 1.00 0.00 C ATOM 0 H VAL A 160 -8.952 5.771 -1.609 1.00 0.00 H new ATOM 0 HA VAL A 160 -9.231 7.674 -0.453 1.00 0.00 H new ATOM 0 HB VAL A 160 -11.897 7.038 -0.790 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -12.999 7.550 1.344 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -12.086 6.023 1.401 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -11.421 7.486 2.165 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -12.266 9.393 -0.076 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -10.634 9.417 0.634 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -10.837 9.230 -1.124 1.00 0.00 H new ATOM 98 N PHE A 161 -9.929 5.305 1.762 1.00 0.00 N ATOM 99 CA PHE A 161 -9.534 4.743 3.046 1.00 0.00 C ATOM 100 C PHE A 161 -8.189 4.028 2.938 1.00 0.00 C ATOM 101 O PHE A 161 -7.996 2.964 3.526 1.00 0.00 O ATOM 102 CB PHE A 161 -10.603 3.773 3.550 1.00 0.00 C ATOM 103 CG PHE A 161 -10.504 3.483 5.020 1.00 0.00 C ATOM 104 CD1 PHE A 161 -10.598 4.507 5.949 1.00 0.00 C ATOM 105 CD2 PHE A 161 -10.315 2.187 5.472 1.00 0.00 C ATOM 106 CE1 PHE A 161 -10.507 4.242 7.303 1.00 0.00 C ATOM 107 CE2 PHE A 161 -10.223 1.917 6.824 1.00 0.00 C ATOM 108 CZ PHE A 161 -10.320 2.946 7.740 1.00 0.00 C ATOM 0 H PHE A 161 -10.652 4.774 1.276 1.00 0.00 H new ATOM 0 HA PHE A 161 -9.432 5.562 3.758 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -11.588 4.187 3.335 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -10.523 2.837 2.997 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -10.744 5.523 5.612 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -10.239 1.379 4.760 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -10.582 5.048 8.018 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -10.075 0.903 7.164 1.00 0.00 H new ATOM 0 HZ PHE A 161 -10.250 2.737 8.797 1.00 0.00 H new ATOM 118 N PHE A 162 -7.260 4.613 2.185 1.00 0.00 N ATOM 119 CA PHE A 162 -5.940 4.021 2.008 1.00 0.00 C ATOM 120 C PHE A 162 -4.947 5.014 1.415 1.00 0.00 C ATOM 121 O PHE A 162 -3.740 4.876 1.612 1.00 0.00 O ATOM 122 CB PHE A 162 -6.011 2.790 1.113 1.00 0.00 C ATOM 123 CG PHE A 162 -6.426 1.541 1.836 1.00 0.00 C ATOM 124 CD1 PHE A 162 -5.700 1.082 2.923 1.00 0.00 C ATOM 125 CD2 PHE A 162 -7.542 0.827 1.430 1.00 0.00 C ATOM 126 CE1 PHE A 162 -6.080 -0.066 3.593 1.00 0.00 C ATOM 127 CE2 PHE A 162 -7.927 -0.322 2.095 1.00 0.00 C ATOM 128 CZ PHE A 162 -7.194 -0.769 3.178 1.00 0.00 C ATOM 0 H PHE A 162 -7.398 5.494 1.690 1.00 0.00 H new ATOM 0 HA PHE A 162 -5.591 3.732 2.999 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -6.715 2.981 0.303 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -5.035 2.627 0.656 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -4.827 1.627 3.251 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -8.118 1.172 0.584 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -5.506 -0.413 4.440 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -8.799 -0.869 1.769 1.00 0.00 H new ATOM 0 HZ PHE A 162 -7.492 -1.667 3.699 1.00 0.00 H new ATOM 138 N LEU A 163 -5.443 6.025 0.705 1.00 0.00 N ATOM 139 CA LEU A 163 -4.561 7.024 0.124 1.00 0.00 C ATOM 140 C LEU A 163 -3.793 7.699 1.245 1.00 0.00 C ATOM 141 O LEU A 163 -2.598 7.966 1.130 1.00 0.00 O ATOM 142 CB LEU A 163 -5.361 8.058 -0.671 1.00 0.00 C ATOM 143 CG LEU A 163 -4.652 8.610 -1.908 1.00 0.00 C ATOM 144 CD1 LEU A 163 -4.212 7.475 -2.819 1.00 0.00 C ATOM 145 CD2 LEU A 163 -5.559 9.576 -2.654 1.00 0.00 C ATOM 0 H LEU A 163 -6.436 6.170 0.522 1.00 0.00 H new ATOM 0 HA LEU A 163 -3.867 6.542 -0.565 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -6.303 7.606 -0.982 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -5.609 8.889 -0.011 1.00 0.00 H new ATOM 0 HG LEU A 163 -3.764 9.154 -1.585 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -3.709 7.885 -3.695 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -3.527 6.821 -2.280 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -5.085 6.904 -3.136 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -5.039 9.959 -3.532 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -6.465 9.057 -2.967 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -5.825 10.405 -1.999 1.00 0.00 H new ATOM 157 N PHE A 164 -4.494 7.930 2.350 1.00 0.00 N ATOM 158 CA PHE A 164 -3.899 8.527 3.537 1.00 0.00 C ATOM 159 C PHE A 164 -2.995 9.704 3.179 1.00 0.00 C ATOM 160 O PHE A 164 -1.878 9.811 3.682 1.00 0.00 O ATOM 161 CB PHE A 164 -3.107 7.457 4.289 1.00 0.00 C ATOM 162 CG PHE A 164 -3.156 7.610 5.782 1.00 0.00 C ATOM 163 CD1 PHE A 164 -4.364 7.549 6.460 1.00 0.00 C ATOM 164 CD2 PHE A 164 -1.994 7.815 6.509 1.00 0.00 C ATOM 165 CE1 PHE A 164 -4.411 7.691 7.833 1.00 0.00 C ATOM 166 CE2 PHE A 164 -2.035 7.957 7.883 1.00 0.00 C ATOM 167 CZ PHE A 164 -3.245 7.894 8.546 1.00 0.00 C ATOM 0 H PHE A 164 -5.485 7.710 2.447 1.00 0.00 H new ATOM 0 HA PHE A 164 -4.697 8.913 4.172 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -3.494 6.474 4.020 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -2.067 7.490 3.963 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -5.278 7.389 5.908 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -1.045 7.864 5.996 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -5.359 7.643 8.349 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -1.122 8.117 8.438 1.00 0.00 H new ATOM 0 HZ PHE A 164 -3.280 8.003 9.620 1.00 0.00 H new ATOM 177 N LEU A 165 -3.486 10.582 2.301 1.00 0.00 N ATOM 178 CA LEU A 165 -2.745 11.746 1.860 1.00 0.00 C ATOM 179 C LEU A 165 -1.636 11.365 0.893 1.00 0.00 C ATOM 180 O LEU A 165 -1.181 12.186 0.098 1.00 0.00 O ATOM 181 CB LEU A 165 -2.130 12.434 3.051 1.00 0.00 C ATOM 182 CG LEU A 165 -3.072 12.681 4.230 1.00 0.00 C ATOM 183 CD1 LEU A 165 -2.313 13.288 5.400 1.00 0.00 C ATOM 184 CD2 LEU A 165 -4.222 13.584 3.813 1.00 0.00 C ATOM 0 H LEU A 165 -4.411 10.498 1.880 1.00 0.00 H new ATOM 0 HA LEU A 165 -3.442 12.411 1.350 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -1.289 11.835 3.400 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -1.725 13.392 2.726 1.00 0.00 H new ATOM 0 HG LEU A 165 -3.485 11.724 4.548 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -2.999 13.457 6.230 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -1.523 12.606 5.715 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -1.872 14.237 5.095 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -4.882 13.749 4.664 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -3.828 14.540 3.469 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -4.782 13.111 3.006 1.00 0.00 H new ATOM 196 N LEU A 166 -1.178 10.127 0.996 1.00 0.00 N ATOM 197 CA LEU A 166 -0.095 9.647 0.167 1.00 0.00 C ATOM 198 C LEU A 166 -0.066 8.119 0.171 1.00 0.00 C ATOM 199 O LEU A 166 -0.179 7.498 1.228 1.00 0.00 O ATOM 200 CB LEU A 166 1.213 10.219 0.712 1.00 0.00 C ATOM 201 CG LEU A 166 2.059 10.988 -0.307 1.00 0.00 C ATOM 202 CD1 LEU A 166 1.776 12.479 -0.218 1.00 0.00 C ATOM 203 CD2 LEU A 166 3.539 10.711 -0.088 1.00 0.00 C ATOM 0 H LEU A 166 -1.545 9.437 1.651 1.00 0.00 H new ATOM 0 HA LEU A 166 -0.234 9.972 -0.864 1.00 0.00 H new ATOM 0 HB2 LEU A 166 0.982 10.883 1.545 1.00 0.00 H new ATOM 0 HB3 LEU A 166 1.810 9.400 1.113 1.00 0.00 H new ATOM 0 HG LEU A 166 1.789 10.646 -1.306 1.00 0.00 H new ATOM 0 HD11 LEU A 166 2.386 13.009 -0.949 1.00 0.00 H new ATOM 0 HD12 LEU A 166 0.721 12.662 -0.424 1.00 0.00 H new ATOM 0 HD13 LEU A 166 2.017 12.836 0.783 1.00 0.00 H new ATOM 0 HD21 LEU A 166 4.125 11.265 -0.821 1.00 0.00 H new ATOM 0 HD22 LEU A 166 3.823 11.025 0.916 1.00 0.00 H new ATOM 0 HD23 LEU A 166 3.730 9.644 -0.203 1.00 0.00 H new ATOM 215 N PRO A 167 0.076 7.487 -1.006 1.00 0.00 N ATOM 216 CA PRO A 167 0.105 6.029 -1.117 1.00 0.00 C ATOM 217 C PRO A 167 0.996 5.383 -0.054 1.00 0.00 C ATOM 218 O PRO A 167 2.220 5.506 -0.103 1.00 0.00 O ATOM 219 CB PRO A 167 0.668 5.774 -2.528 1.00 0.00 C ATOM 220 CG PRO A 167 1.026 7.120 -3.080 1.00 0.00 C ATOM 221 CD PRO A 167 0.214 8.125 -2.317 1.00 0.00 C ATOM 0 HA PRO A 167 -0.882 5.594 -0.962 1.00 0.00 H new ATOM 0 HB2 PRO A 167 1.542 5.124 -2.488 1.00 0.00 H new ATOM 0 HB3 PRO A 167 -0.070 5.277 -3.158 1.00 0.00 H new ATOM 0 HG2 PRO A 167 2.092 7.315 -2.965 1.00 0.00 H new ATOM 0 HG3 PRO A 167 0.806 7.173 -4.146 1.00 0.00 H new ATOM 0 HD2 PRO A 167 0.719 9.088 -2.249 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -0.754 8.305 -2.785 1.00 0.00 H new ATOM 229 N PRO A 168 0.389 4.689 0.927 1.00 0.00 N ATOM 230 CA PRO A 168 1.134 4.030 2.006 1.00 0.00 C ATOM 231 C PRO A 168 1.961 2.850 1.509 1.00 0.00 C ATOM 232 O PRO A 168 1.567 1.694 1.657 1.00 0.00 O ATOM 233 CB PRO A 168 0.037 3.551 2.960 1.00 0.00 C ATOM 234 CG PRO A 168 -1.176 3.420 2.108 1.00 0.00 C ATOM 235 CD PRO A 168 -1.066 4.496 1.065 1.00 0.00 C ATOM 0 HA PRO A 168 1.855 4.704 2.469 1.00 0.00 H new ATOM 0 HB2 PRO A 168 0.301 2.599 3.421 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -0.123 4.264 3.769 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -1.225 2.433 1.647 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -2.084 3.541 2.700 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -1.522 4.191 0.123 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -1.565 5.413 1.379 1.00 0.00 H new ATOM 243 N ILE A 169 3.113 3.152 0.922 1.00 0.00 N ATOM 244 CA ILE A 169 4.003 2.122 0.404 1.00 0.00 C ATOM 245 C ILE A 169 4.718 1.406 1.545 1.00 0.00 C ATOM 246 O ILE A 169 4.863 0.187 1.536 1.00 0.00 O ATOM 247 CB ILE A 169 5.049 2.723 -0.562 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.586 1.643 -1.502 1.00 0.00 C ATOM 249 CG2 ILE A 169 6.188 3.388 0.202 1.00 0.00 C ATOM 250 CD1 ILE A 169 4.513 0.982 -2.339 1.00 0.00 C ATOM 0 H ILE A 169 3.453 4.105 0.793 1.00 0.00 H new ATOM 0 HA ILE A 169 3.391 1.405 -0.144 1.00 0.00 H new ATOM 0 HB ILE A 169 4.557 3.491 -1.159 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.330 2.086 -2.164 1.00 0.00 H new ATOM 0 HG13 ILE A 169 6.097 0.881 -0.913 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.908 3.801 -0.505 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.790 4.189 0.824 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.682 2.650 0.833 1.00 0.00 H new ATOM 0 HD11 ILE A 169 4.966 0.227 -2.982 1.00 0.00 H new ATOM 0 HD12 ILE A 169 3.781 0.509 -1.685 1.00 0.00 H new ATOM 0 HD13 ILE A 169 4.018 1.733 -2.955 1.00 0.00 H new ATOM 262 N ILE A 170 5.155 2.190 2.521 1.00 0.00 N ATOM 263 CA ILE A 170 5.860 1.671 3.686 1.00 0.00 C ATOM 264 C ILE A 170 4.922 0.866 4.576 1.00 0.00 C ATOM 265 O ILE A 170 5.318 -0.143 5.159 1.00 0.00 O ATOM 266 CB ILE A 170 6.484 2.810 4.518 1.00 0.00 C ATOM 267 CG1 ILE A 170 7.305 3.739 3.621 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.347 2.240 5.634 1.00 0.00 C ATOM 269 CD1 ILE A 170 7.114 5.206 3.937 1.00 0.00 C ATOM 0 H ILE A 170 5.031 3.202 2.528 1.00 0.00 H new ATOM 0 HA ILE A 170 6.655 1.024 3.315 1.00 0.00 H new ATOM 0 HB ILE A 170 5.680 3.392 4.969 1.00 0.00 H new ATOM 0 HG12 ILE A 170 8.361 3.488 3.721 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.033 3.561 2.581 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.780 3.056 6.212 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.734 1.619 6.287 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.146 1.636 5.204 1.00 0.00 H new ATOM 0 HD11 ILE A 170 7.726 5.806 3.263 1.00 0.00 H new ATOM 0 HD12 ILE A 170 6.065 5.472 3.809 1.00 0.00 H new ATOM 0 HD13 ILE A 170 7.414 5.398 4.967 1.00 0.00 H new ATOM 281 N LEU A 171 3.669 1.300 4.659 1.00 0.00 N ATOM 282 CA LEU A 171 2.680 0.591 5.458 1.00 0.00 C ATOM 283 C LEU A 171 2.437 -0.775 4.835 1.00 0.00 C ATOM 284 O LEU A 171 2.645 -1.809 5.463 1.00 0.00 O ATOM 285 CB LEU A 171 1.371 1.387 5.522 1.00 0.00 C ATOM 286 CG LEU A 171 0.700 1.435 6.899 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.646 0.048 7.524 1.00 0.00 C ATOM 288 CD2 LEU A 171 1.430 2.410 7.814 1.00 0.00 C ATOM 0 H LEU A 171 3.317 2.133 4.186 1.00 0.00 H new ATOM 0 HA LEU A 171 3.051 0.471 6.476 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.570 2.408 5.197 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.668 0.957 4.808 1.00 0.00 H new ATOM 0 HG LEU A 171 -0.324 1.786 6.768 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.166 0.107 8.501 1.00 0.00 H new ATOM 0 HD12 LEU A 171 0.075 -0.620 6.879 1.00 0.00 H new ATOM 0 HD13 LEU A 171 1.659 -0.338 7.641 1.00 0.00 H new ATOM 0 HD21 LEU A 171 0.940 2.432 8.788 1.00 0.00 H new ATOM 0 HD22 LEU A 171 2.465 2.090 7.935 1.00 0.00 H new ATOM 0 HD23 LEU A 171 1.408 3.407 7.375 1.00 0.00 H new ATOM 300 N ASP A 172 2.026 -0.758 3.576 1.00 0.00 N ATOM 301 CA ASP A 172 1.784 -1.982 2.826 1.00 0.00 C ATOM 302 C ASP A 172 3.105 -2.644 2.429 1.00 0.00 C ATOM 303 O ASP A 172 3.109 -3.724 1.837 1.00 0.00 O ATOM 304 CB ASP A 172 0.952 -1.683 1.578 1.00 0.00 C ATOM 305 CG ASP A 172 -0.532 -1.598 1.881 1.00 0.00 C ATOM 306 OD1 ASP A 172 -1.173 -2.662 2.011 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.052 -0.467 1.987 1.00 0.00 O ATOM 0 H ASP A 172 1.852 0.097 3.048 1.00 0.00 H new ATOM 0 HA ASP A 172 1.230 -2.670 3.465 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.285 -0.743 1.139 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.125 -2.461 0.834 1.00 0.00 H new ATOM 312 N ALA A 173 4.228 -1.999 2.762 1.00 0.00 N ATOM 313 CA ALA A 173 5.540 -2.544 2.438 1.00 0.00 C ATOM 314 C ALA A 173 5.854 -3.719 3.352 1.00 0.00 C ATOM 315 O ALA A 173 5.886 -4.871 2.920 1.00 0.00 O ATOM 316 CB ALA A 173 6.617 -1.481 2.578 1.00 0.00 C ATOM 0 H ALA A 173 4.250 -1.105 3.253 1.00 0.00 H new ATOM 0 HA ALA A 173 5.523 -2.885 1.403 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.587 -1.912 2.331 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.403 -0.655 1.900 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.634 -1.113 3.604 1.00 0.00 H new ATOM 322 N GLY A 174 6.069 -3.410 4.625 1.00 0.00 N ATOM 323 CA GLY A 174 6.359 -4.434 5.607 1.00 0.00 C ATOM 324 C GLY A 174 5.246 -4.567 6.631 1.00 0.00 C ATOM 325 O GLY A 174 5.183 -5.553 7.365 1.00 0.00 O ATOM 0 H GLY A 174 6.047 -2.460 4.996 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.505 -5.389 5.103 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.293 -4.196 6.115 1.00 0.00 H new ATOM 329 N TYR A 175 4.364 -3.565 6.678 1.00 0.00 N ATOM 330 CA TYR A 175 3.237 -3.556 7.611 1.00 0.00 C ATOM 331 C TYR A 175 3.676 -3.174 9.027 1.00 0.00 C ATOM 332 O TYR A 175 2.989 -2.416 9.711 1.00 0.00 O ATOM 333 CB TYR A 175 2.542 -4.921 7.633 1.00 0.00 C ATOM 334 CG TYR A 175 1.134 -4.875 8.183 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.223 -3.927 7.734 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.716 -5.780 9.151 1.00 0.00 C ATOM 337 CE1 TYR A 175 -1.065 -3.882 8.234 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.570 -5.742 9.655 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.456 -4.792 9.194 1.00 0.00 C ATOM 340 OH TYR A 175 -2.737 -4.749 9.695 1.00 0.00 O ATOM 0 H TYR A 175 4.411 -2.744 6.075 1.00 0.00 H new ATOM 0 HA TYR A 175 2.534 -2.801 7.259 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.514 -5.322 6.620 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.135 -5.612 8.233 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.526 -3.214 6.982 1.00 0.00 H new ATOM 0 HD2 TYR A 175 1.408 -6.525 9.515 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.761 -3.139 7.875 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -0.879 -6.453 10.407 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.852 -5.458 10.362 1.00 0.00 H new ATOM 350 N PHE A 176 4.815 -3.703 9.466 1.00 0.00 N ATOM 351 CA PHE A 176 5.327 -3.413 10.802 1.00 0.00 C ATOM 352 C PHE A 176 6.334 -2.263 10.775 1.00 0.00 C ATOM 353 O PHE A 176 6.662 -1.692 11.814 1.00 0.00 O ATOM 354 CB PHE A 176 5.979 -4.664 11.399 1.00 0.00 C ATOM 355 CG PHE A 176 7.276 -5.041 10.736 1.00 0.00 C ATOM 356 CD1 PHE A 176 7.284 -5.820 9.590 1.00 0.00 C ATOM 357 CD2 PHE A 176 8.486 -4.613 11.259 1.00 0.00 C ATOM 358 CE1 PHE A 176 8.473 -6.166 8.977 1.00 0.00 C ATOM 359 CE2 PHE A 176 9.679 -4.956 10.651 1.00 0.00 C ATOM 360 CZ PHE A 176 9.673 -5.732 9.509 1.00 0.00 C ATOM 0 H PHE A 176 5.400 -4.333 8.917 1.00 0.00 H new ATOM 0 HA PHE A 176 4.485 -3.111 11.425 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.158 -4.499 12.461 1.00 0.00 H new ATOM 0 HB3 PHE A 176 5.283 -5.499 11.319 1.00 0.00 H new ATOM 0 HD1 PHE A 176 6.349 -6.161 9.171 1.00 0.00 H new ATOM 0 HD2 PHE A 176 8.497 -4.005 12.151 1.00 0.00 H new ATOM 0 HE1 PHE A 176 8.465 -6.774 8.084 1.00 0.00 H new ATOM 0 HE2 PHE A 176 10.615 -4.617 11.069 1.00 0.00 H new ATOM 0 HZ PHE A 176 10.604 -6.000 9.032 1.00 0.00 H new ATOM 370 N LEU A 177 6.827 -1.931 9.584 1.00 0.00 N ATOM 371 CA LEU A 177 7.799 -0.854 9.431 1.00 0.00 C ATOM 372 C LEU A 177 7.276 0.466 10.001 1.00 0.00 C ATOM 373 O LEU A 177 8.004 1.177 10.693 1.00 0.00 O ATOM 374 CB LEU A 177 8.172 -0.678 7.957 1.00 0.00 C ATOM 375 CG LEU A 177 8.823 -1.899 7.305 1.00 0.00 C ATOM 376 CD1 LEU A 177 9.084 -1.642 5.829 1.00 0.00 C ATOM 377 CD2 LEU A 177 10.116 -2.256 8.023 1.00 0.00 C ATOM 0 H LEU A 177 6.569 -2.393 8.712 1.00 0.00 H new ATOM 0 HA LEU A 177 8.689 -1.133 9.996 1.00 0.00 H new ATOM 0 HB2 LEU A 177 7.272 -0.423 7.398 1.00 0.00 H new ATOM 0 HB3 LEU A 177 8.853 0.169 7.869 1.00 0.00 H new ATOM 0 HG LEU A 177 8.137 -2.742 7.388 1.00 0.00 H new ATOM 0 HD11 LEU A 177 9.547 -2.522 5.383 1.00 0.00 H new ATOM 0 HD12 LEU A 177 8.141 -1.433 5.324 1.00 0.00 H new ATOM 0 HD13 LEU A 177 9.751 -0.787 5.721 1.00 0.00 H new ATOM 0 HD21 LEU A 177 10.568 -3.127 7.548 1.00 0.00 H new ATOM 0 HD22 LEU A 177 10.806 -1.414 7.969 1.00 0.00 H new ATOM 0 HD23 LEU A 177 9.902 -2.483 9.067 1.00 0.00 H new ATOM 389 N PRO A 178 6.006 0.821 9.721 1.00 0.00 N ATOM 390 CA PRO A 178 5.414 2.068 10.219 1.00 0.00 C ATOM 391 C PRO A 178 5.633 2.260 11.717 1.00 0.00 C ATOM 392 O PRO A 178 6.330 3.185 12.135 1.00 0.00 O ATOM 393 CB PRO A 178 3.926 1.903 9.910 1.00 0.00 C ATOM 394 CG PRO A 178 3.884 0.981 8.742 1.00 0.00 C ATOM 395 CD PRO A 178 5.052 0.046 8.903 1.00 0.00 C ATOM 0 HA PRO A 178 5.864 2.946 9.755 1.00 0.00 H new ATOM 0 HB2 PRO A 178 3.388 1.488 10.762 1.00 0.00 H new ATOM 0 HB3 PRO A 178 3.461 2.861 9.676 1.00 0.00 H new ATOM 0 HG2 PRO A 178 2.944 0.429 8.715 1.00 0.00 H new ATOM 0 HG3 PRO A 178 3.955 1.535 7.806 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.759 -0.880 9.398 1.00 0.00 H new ATOM 0 HD3 PRO A 178 5.481 -0.229 7.940 1.00 0.00 H new ATOM 403 N LEU A 179 5.035 1.386 12.521 1.00 0.00 N ATOM 404 CA LEU A 179 5.167 1.471 13.969 1.00 0.00 C ATOM 405 C LEU A 179 4.619 2.799 14.474 1.00 0.00 C ATOM 406 O LEU A 179 5.333 3.588 15.095 1.00 0.00 O ATOM 407 CB LEU A 179 6.632 1.314 14.382 1.00 0.00 C ATOM 408 CG LEU A 179 7.116 -0.132 14.514 1.00 0.00 C ATOM 409 CD1 LEU A 179 8.581 -0.243 14.124 1.00 0.00 C ATOM 410 CD2 LEU A 179 6.900 -0.636 15.933 1.00 0.00 C ATOM 0 H LEU A 179 4.456 0.613 12.194 1.00 0.00 H new ATOM 0 HA LEU A 179 4.590 0.661 14.416 1.00 0.00 H new ATOM 0 HB2 LEU A 179 7.257 1.825 13.650 1.00 0.00 H new ATOM 0 HB3 LEU A 179 6.781 1.820 15.336 1.00 0.00 H new ATOM 0 HG LEU A 179 6.534 -0.754 13.835 1.00 0.00 H new ATOM 0 HD11 LEU A 179 8.907 -1.278 14.224 1.00 0.00 H new ATOM 0 HD12 LEU A 179 8.708 0.079 13.090 1.00 0.00 H new ATOM 0 HD13 LEU A 179 9.180 0.391 14.777 1.00 0.00 H new ATOM 0 HD21 LEU A 179 7.249 -1.666 16.011 1.00 0.00 H new ATOM 0 HD22 LEU A 179 7.457 -0.010 16.630 1.00 0.00 H new ATOM 0 HD23 LEU A 179 5.838 -0.594 16.177 1.00 0.00 H new ATOM 422 N ARG A 180 3.344 3.042 14.194 1.00 0.00 N ATOM 423 CA ARG A 180 2.691 4.280 14.608 1.00 0.00 C ATOM 424 C ARG A 180 3.313 5.476 13.893 1.00 0.00 C ATOM 425 O ARG A 180 3.733 6.445 14.528 1.00 0.00 O ATOM 426 CB ARG A 180 2.797 4.460 16.124 1.00 0.00 C ATOM 427 CG ARG A 180 2.357 3.237 16.911 1.00 0.00 C ATOM 428 CD ARG A 180 0.937 2.828 16.559 1.00 0.00 C ATOM 429 NE ARG A 180 0.423 1.803 17.464 1.00 0.00 N ATOM 430 CZ ARG A 180 -0.064 2.060 18.677 1.00 0.00 C ATOM 431 NH1 ARG A 180 -0.112 3.306 19.132 1.00 0.00 N ATOM 432 NH2 ARG A 180 -0.505 1.067 19.437 1.00 0.00 N ATOM 0 H ARG A 180 2.741 2.398 13.682 1.00 0.00 H new ATOM 0 HA ARG A 180 1.637 4.219 14.336 1.00 0.00 H new ATOM 0 HB2 ARG A 180 3.829 4.697 16.383 1.00 0.00 H new ATOM 0 HB3 ARG A 180 2.189 5.314 16.424 1.00 0.00 H new ATOM 0 HG2 ARG A 180 3.036 2.409 16.708 1.00 0.00 H new ATOM 0 HG3 ARG A 180 2.422 3.448 17.978 1.00 0.00 H new ATOM 0 HD2 ARG A 180 0.288 3.703 16.596 1.00 0.00 H new ATOM 0 HD3 ARG A 180 0.910 2.454 15.535 1.00 0.00 H new ATOM 0 HE ARG A 180 0.438 0.833 17.148 1.00 0.00 H new ATOM 0 HH11 ARG A 180 0.225 4.074 18.552 1.00 0.00 H new ATOM 0 HH12 ARG A 180 -0.486 3.495 20.062 1.00 0.00 H new ATOM 0 HH21 ARG A 180 -0.471 0.107 19.093 1.00 0.00 H new ATOM 0 HH22 ARG A 180 -0.878 1.263 20.366 1.00 0.00 H new HETATM 446 N HSL A 181 3.363 5.377 12.516 1.00 0.00 N HETATM 447 CA HSL A 181 3.923 6.421 11.684 1.00 0.00 C HETATM 448 C HSL A 181 2.894 7.012 10.730 1.00 0.00 C HETATM 449 O HSL A 181 1.989 7.763 11.003 1.00 0.00 O HETATM 450 CB HSL A 181 5.022 5.944 10.748 1.00 0.00 C HETATM 451 CG HSL A 181 4.256 5.703 9.456 1.00 0.00 C HETATM 452 OD HSL A 181 3.145 6.563 9.489 1.00 0.00 O HETATM 0 HG3 HSL A 181 4.882 5.910 8.588 1.00 0.00 H new HETATM 0 HG2 HSL A 181 3.940 4.663 9.380 1.00 0.00 H new HETATM 0 HB3 HSL A 181 5.805 6.692 10.624 1.00 0.00 H new HETATM 0 HB2 HSL A 181 5.503 5.036 11.113 1.00 0.00 H new HETATM 0 HA HSL A 181 4.297 7.133 12.419 1.00 0.00 H new TER 459 HSL A 181