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= -0.411 X(o=-0.41,f=-0.093) USER MOD Single : A 158 SER OG : rot 180:sc= 0.0121 USER MOD Single : A 175 TYR OH : rot 45:sc= 1.12 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 -14.451 0.108 6.722 1.00 0.00 N ATOM 2 CA PHE A 155 -13.100 -0.368 6.322 1.00 0.00 C ATOM 3 C PHE A 155 -12.746 0.063 4.908 1.00 0.00 C ATOM 4 O PHE A 155 -11.621 -0.140 4.450 1.00 0.00 O ATOM 5 CB PHE A 155 -13.069 -1.890 6.431 1.00 0.00 C ATOM 6 CG PHE A 155 -11.721 -2.438 6.806 1.00 0.00 C ATOM 7 CD1 PHE A 155 -11.202 -2.229 8.074 1.00 0.00 C ATOM 8 CD2 PHE A 155 -10.971 -3.160 5.891 1.00 0.00 C ATOM 9 CE1 PHE A 155 -9.962 -2.729 8.423 1.00 0.00 C ATOM 10 CE2 PHE A 155 -9.730 -3.662 6.233 1.00 0.00 C ATOM 11 CZ PHE A 155 -9.225 -3.446 7.500 1.00 0.00 C ATOM 0 HA PHE A 155 -12.360 0.076 6.988 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -13.801 -2.208 7.174 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -13.375 -2.321 5.478 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -11.774 -1.668 8.798 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -11.361 -3.332 4.899 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -9.570 -2.560 9.415 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -9.156 -4.223 5.510 1.00 0.00 H new ATOM 0 HZ PHE A 155 -8.255 -3.837 7.769 1.00 0.00 H new ATOM 23 N LEU A 156 -13.709 0.658 4.223 1.00 0.00 N ATOM 24 CA LEU A 156 -13.507 1.130 2.864 1.00 0.00 C ATOM 25 C LEU A 156 -13.286 -0.030 1.901 1.00 0.00 C ATOM 26 O LEU A 156 -12.184 -0.568 1.801 1.00 0.00 O ATOM 27 CB LEU A 156 -12.328 2.103 2.802 1.00 0.00 C ATOM 28 CG LEU A 156 -12.686 3.569 3.050 1.00 0.00 C ATOM 29 CD1 LEU A 156 -11.556 4.278 3.778 1.00 0.00 C ATOM 30 CD2 LEU A 156 -13.000 4.270 1.737 1.00 0.00 C ATOM 0 H LEU A 156 -14.646 0.826 4.590 1.00 0.00 H new ATOM 0 HA LEU A 156 -14.412 1.655 2.558 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -11.585 1.797 3.538 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -11.859 2.020 1.822 1.00 0.00 H new ATOM 0 HG LEU A 156 -13.575 3.605 3.680 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -11.829 5.320 3.946 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -11.378 3.790 4.737 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -10.649 4.233 3.174 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -13.253 5.312 1.932 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -12.129 4.224 1.083 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -13.843 3.777 1.254 1.00 0.00 H new ATOM 42 N GLN A 157 -14.343 -0.404 1.185 1.00 0.00 N ATOM 43 CA GLN A 157 -14.267 -1.490 0.219 1.00 0.00 C ATOM 44 C GLN A 157 -13.492 -1.055 -1.016 1.00 0.00 C ATOM 45 O GLN A 157 -13.030 -1.887 -1.796 1.00 0.00 O ATOM 46 CB GLN A 157 -15.670 -1.952 -0.176 1.00 0.00 C ATOM 47 CG GLN A 157 -15.729 -3.401 -0.634 1.00 0.00 C ATOM 48 CD GLN A 157 -16.330 -4.318 0.413 1.00 0.00 C ATOM 49 OE1 GLN A 157 -15.765 -5.361 0.742 1.00 0.00 O ATOM 50 NE2 GLN A 157 -17.485 -3.931 0.943 1.00 0.00 N ATOM 0 H GLN A 157 -15.263 0.031 1.258 1.00 0.00 H new ATOM 0 HA GLN A 157 -13.741 -2.324 0.683 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -16.339 -1.821 0.675 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -16.042 -1.312 -0.976 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -16.317 -3.465 -1.549 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -14.723 -3.743 -0.877 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -17.918 -3.058 0.640 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -17.939 -4.506 1.653 1.00 0.00 H new ATOM 59 N SER A 158 -13.347 0.256 -1.187 1.00 0.00 N ATOM 60 CA SER A 158 -12.622 0.794 -2.323 1.00 0.00 C ATOM 61 C SER A 158 -11.123 0.586 -2.132 1.00 0.00 C ATOM 62 O SER A 158 -10.364 1.546 -2.028 1.00 0.00 O ATOM 63 CB SER A 158 -12.937 2.281 -2.499 1.00 0.00 C ATOM 64 OG SER A 158 -14.210 2.599 -1.964 1.00 0.00 O ATOM 0 H SER A 158 -13.723 0.960 -0.552 1.00 0.00 H new ATOM 0 HA SER A 158 -12.937 0.266 -3.223 1.00 0.00 H new ATOM 0 HB2 SER A 158 -12.172 2.879 -2.005 1.00 0.00 H new ATOM 0 HB3 SER A 158 -12.909 2.539 -3.558 1.00 0.00 H new ATOM 0 HG SER A 158 -14.387 3.555 -2.087 1.00 0.00 H new ATOM 70 N ASP A 159 -10.730 -0.686 -2.066 1.00 0.00 N ATOM 71 CA ASP A 159 -9.340 -1.100 -1.865 1.00 0.00 C ATOM 72 C ASP A 159 -8.807 -0.639 -0.514 1.00 0.00 C ATOM 73 O ASP A 159 -8.377 -1.456 0.295 1.00 0.00 O ATOM 74 CB ASP A 159 -8.423 -0.637 -3.014 1.00 0.00 C ATOM 75 CG ASP A 159 -8.127 0.850 -3.015 1.00 0.00 C ATOM 76 OD1 ASP A 159 -7.284 1.290 -2.204 1.00 0.00 O ATOM 77 OD2 ASP A 159 -8.730 1.574 -3.835 1.00 0.00 O ATOM 0 H ASP A 159 -11.377 -1.470 -2.152 1.00 0.00 H new ATOM 0 HA ASP A 159 -9.334 -2.190 -1.870 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -7.481 -1.183 -2.954 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -8.887 -0.904 -3.964 1.00 0.00 H new ATOM 82 N VAL A 160 -8.832 0.666 -0.283 1.00 0.00 N ATOM 83 CA VAL A 160 -8.346 1.254 0.961 1.00 0.00 C ATOM 84 C VAL A 160 -6.825 1.374 0.938 1.00 0.00 C ATOM 85 O VAL A 160 -6.271 2.378 1.370 1.00 0.00 O ATOM 86 CB VAL A 160 -8.825 0.486 2.224 1.00 0.00 C ATOM 87 CG1 VAL A 160 -7.783 -0.510 2.730 1.00 0.00 C ATOM 88 CG2 VAL A 160 -9.182 1.474 3.323 1.00 0.00 C ATOM 0 H VAL A 160 -9.189 1.348 -0.952 1.00 0.00 H new ATOM 0 HA VAL A 160 -8.779 2.252 1.028 1.00 0.00 H new ATOM 0 HB VAL A 160 -9.707 -0.089 1.942 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -8.166 -1.020 3.614 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -7.571 -1.243 1.951 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -6.867 0.021 2.987 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -9.517 0.930 4.206 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -8.305 2.070 3.575 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -9.980 2.131 2.977 1.00 0.00 H new ATOM 98 N PHE A 161 -6.153 0.356 0.409 1.00 0.00 N ATOM 99 CA PHE A 161 -4.702 0.371 0.304 1.00 0.00 C ATOM 100 C PHE A 161 -4.257 1.239 -0.873 1.00 0.00 C ATOM 101 O PHE A 161 -3.273 0.925 -1.543 1.00 0.00 O ATOM 102 CB PHE A 161 -4.167 -1.052 0.130 1.00 0.00 C ATOM 103 CG PHE A 161 -4.262 -1.886 1.374 1.00 0.00 C ATOM 104 CD1 PHE A 161 -5.403 -2.624 1.643 1.00 0.00 C ATOM 105 CD2 PHE A 161 -3.210 -1.933 2.274 1.00 0.00 C ATOM 106 CE1 PHE A 161 -5.493 -3.396 2.786 1.00 0.00 C ATOM 107 CE2 PHE A 161 -3.293 -2.702 3.419 1.00 0.00 C ATOM 108 CZ PHE A 161 -4.437 -3.434 3.675 1.00 0.00 C ATOM 0 H PHE A 161 -6.593 -0.490 0.047 1.00 0.00 H new ATOM 0 HA PHE A 161 -4.298 0.793 1.224 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -4.720 -1.544 -0.670 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -3.125 -1.003 -0.186 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -6.232 -2.596 0.951 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -2.314 -1.362 2.078 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -6.387 -3.968 2.983 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -2.466 -2.731 4.112 1.00 0.00 H new ATOM 0 HZ PHE A 161 -4.505 -4.035 4.570 1.00 0.00 H new ATOM 118 N PHE A 162 -4.998 2.315 -1.143 1.00 0.00 N ATOM 119 CA PHE A 162 -4.676 3.190 -2.263 1.00 0.00 C ATOM 120 C PHE A 162 -5.511 4.464 -2.240 1.00 0.00 C ATOM 121 O PHE A 162 -4.979 5.573 -2.230 1.00 0.00 O ATOM 122 CB PHE A 162 -4.933 2.441 -3.555 1.00 0.00 C ATOM 123 CG PHE A 162 -3.715 2.278 -4.419 1.00 0.00 C ATOM 124 CD1 PHE A 162 -3.140 3.375 -5.042 1.00 0.00 C ATOM 125 CD2 PHE A 162 -3.145 1.029 -4.609 1.00 0.00 C ATOM 126 CE1 PHE A 162 -2.018 3.228 -5.836 1.00 0.00 C ATOM 127 CE2 PHE A 162 -2.025 0.877 -5.403 1.00 0.00 C ATOM 128 CZ PHE A 162 -1.461 1.977 -6.018 1.00 0.00 C ATOM 0 H PHE A 162 -5.817 2.597 -0.605 1.00 0.00 H new ATOM 0 HA PHE A 162 -3.628 3.479 -2.186 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -5.332 1.455 -3.318 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -5.700 2.968 -4.122 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -3.573 4.355 -4.906 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -3.582 0.165 -4.131 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -1.577 4.091 -6.314 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -1.591 -0.102 -5.543 1.00 0.00 H new ATOM 0 HZ PHE A 162 -0.586 1.860 -6.640 1.00 0.00 H new ATOM 138 N LEU A 163 -6.827 4.289 -2.217 1.00 0.00 N ATOM 139 CA LEU A 163 -7.759 5.410 -2.178 1.00 0.00 C ATOM 140 C LEU A 163 -7.630 6.154 -0.856 1.00 0.00 C ATOM 141 O LEU A 163 -8.299 7.159 -0.616 1.00 0.00 O ATOM 142 CB LEU A 163 -9.179 4.894 -2.337 1.00 0.00 C ATOM 143 CG LEU A 163 -9.605 4.608 -3.779 1.00 0.00 C ATOM 144 CD1 LEU A 163 -11.066 4.193 -3.836 1.00 0.00 C ATOM 145 CD2 LEU A 163 -9.360 5.825 -4.658 1.00 0.00 C ATOM 0 H LEU A 163 -7.276 3.373 -2.225 1.00 0.00 H new ATOM 0 HA LEU A 163 -7.526 6.095 -2.993 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -9.284 3.979 -1.754 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -9.865 5.625 -1.909 1.00 0.00 H new ATOM 0 HG LEU A 163 -9.002 3.783 -4.157 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -11.348 3.995 -4.870 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -11.212 3.292 -3.241 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -11.688 4.995 -3.438 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -9.669 5.604 -5.680 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -9.936 6.669 -4.280 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -8.299 6.075 -4.645 1.00 0.00 H new ATOM 157 N PHE A 164 -6.765 5.628 -0.007 1.00 0.00 N ATOM 158 CA PHE A 164 -6.508 6.179 1.307 1.00 0.00 C ATOM 159 C PHE A 164 -5.634 7.432 1.225 1.00 0.00 C ATOM 160 O PHE A 164 -4.625 7.540 1.923 1.00 0.00 O ATOM 161 CB PHE A 164 -5.800 5.107 2.132 1.00 0.00 C ATOM 162 CG PHE A 164 -6.443 4.823 3.465 1.00 0.00 C ATOM 163 CD1 PHE A 164 -7.152 5.808 4.139 1.00 0.00 C ATOM 164 CD2 PHE A 164 -6.333 3.569 4.046 1.00 0.00 C ATOM 165 CE1 PHE A 164 -7.735 5.547 5.364 1.00 0.00 C ATOM 166 CE2 PHE A 164 -6.915 3.303 5.270 1.00 0.00 C ATOM 167 CZ PHE A 164 -7.618 4.292 5.930 1.00 0.00 C ATOM 0 H PHE A 164 -6.215 4.795 -0.216 1.00 0.00 H new ATOM 0 HA PHE A 164 -7.451 6.469 1.770 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -5.767 4.184 1.554 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -4.768 5.416 2.298 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -7.249 6.790 3.700 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -5.786 2.791 3.535 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -8.282 6.323 5.879 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -6.820 2.322 5.711 1.00 0.00 H new ATOM 0 HZ PHE A 164 -8.075 4.085 6.886 1.00 0.00 H new ATOM 177 N LEU A 165 -6.025 8.376 0.368 1.00 0.00 N ATOM 178 CA LEU A 165 -5.283 9.627 0.189 1.00 0.00 C ATOM 179 C LEU A 165 -4.070 9.434 -0.713 1.00 0.00 C ATOM 180 O LEU A 165 -3.756 10.293 -1.537 1.00 0.00 O ATOM 181 CB LEU A 165 -4.830 10.201 1.535 1.00 0.00 C ATOM 182 CG LEU A 165 -5.237 11.652 1.792 1.00 0.00 C ATOM 183 CD1 LEU A 165 -4.808 12.542 0.635 1.00 0.00 C ATOM 184 CD2 LEU A 165 -6.739 11.748 2.012 1.00 0.00 C ATOM 0 H LEU A 165 -6.857 8.298 -0.217 1.00 0.00 H new ATOM 0 HA LEU A 165 -5.965 10.332 -0.287 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -5.237 9.579 2.333 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -3.744 10.128 1.596 1.00 0.00 H new ATOM 0 HG LEU A 165 -4.732 11.998 2.694 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -5.107 13.571 0.837 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -3.725 12.494 0.521 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -5.285 12.200 -0.284 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -7.014 12.787 2.194 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -7.260 11.384 1.127 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -7.020 11.142 2.873 1.00 0.00 H new ATOM 196 N LEU A 166 -3.375 8.315 -0.540 1.00 0.00 N ATOM 197 CA LEU A 166 -2.184 8.034 -1.324 1.00 0.00 C ATOM 198 C LEU A 166 -1.841 6.543 -1.279 1.00 0.00 C ATOM 199 O LEU A 166 -2.448 5.786 -0.524 1.00 0.00 O ATOM 200 CB LEU A 166 -1.022 8.886 -0.796 1.00 0.00 C ATOM 201 CG LEU A 166 0.014 8.148 0.057 1.00 0.00 C ATOM 202 CD1 LEU A 166 1.164 9.075 0.417 1.00 0.00 C ATOM 203 CD2 LEU A 166 -0.634 7.585 1.312 1.00 0.00 C ATOM 0 H LEU A 166 -3.618 7.591 0.136 1.00 0.00 H new ATOM 0 HA LEU A 166 -2.369 8.292 -2.367 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -0.510 9.335 -1.647 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -1.435 9.703 -0.205 1.00 0.00 H new ATOM 0 HG LEU A 166 0.413 7.317 -0.525 1.00 0.00 H new ATOM 0 HD11 LEU A 166 1.891 8.534 1.023 1.00 0.00 H new ATOM 0 HD12 LEU A 166 1.644 9.430 -0.495 1.00 0.00 H new ATOM 0 HD13 LEU A 166 0.782 9.926 0.981 1.00 0.00 H new ATOM 0 HD21 LEU A 166 0.116 7.064 1.906 1.00 0.00 H new ATOM 0 HD22 LEU A 166 -1.060 8.399 1.898 1.00 0.00 H new ATOM 0 HD23 LEU A 166 -1.424 6.888 1.032 1.00 0.00 H new ATOM 215 N PRO A 167 -0.865 6.104 -2.091 1.00 0.00 N ATOM 216 CA PRO A 167 -0.451 4.697 -2.140 1.00 0.00 C ATOM 217 C PRO A 167 0.367 4.284 -0.916 1.00 0.00 C ATOM 218 O PRO A 167 1.522 4.685 -0.771 1.00 0.00 O ATOM 219 CB PRO A 167 0.409 4.629 -3.402 1.00 0.00 C ATOM 220 CG PRO A 167 0.965 6.003 -3.551 1.00 0.00 C ATOM 221 CD PRO A 167 -0.092 6.940 -3.031 1.00 0.00 C ATOM 0 HA PRO A 167 -1.306 4.021 -2.149 1.00 0.00 H new ATOM 0 HB2 PRO A 167 1.203 3.889 -3.302 1.00 0.00 H new ATOM 0 HB3 PRO A 167 -0.184 4.345 -4.271 1.00 0.00 H new ATOM 0 HG2 PRO A 167 1.892 6.111 -2.989 1.00 0.00 H new ATOM 0 HG3 PRO A 167 1.198 6.218 -4.594 1.00 0.00 H new ATOM 0 HD2 PRO A 167 0.348 7.803 -2.531 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -0.719 7.323 -3.836 1.00 0.00 H new ATOM 229 N PRO A 168 -0.217 3.468 -0.018 1.00 0.00 N ATOM 230 CA PRO A 168 0.475 3.004 1.189 1.00 0.00 C ATOM 231 C PRO A 168 1.622 2.052 0.866 1.00 0.00 C ATOM 232 O PRO A 168 1.516 0.842 1.065 1.00 0.00 O ATOM 233 CB PRO A 168 -0.621 2.275 1.973 1.00 0.00 C ATOM 234 CG PRO A 168 -1.612 1.860 0.941 1.00 0.00 C ATOM 235 CD PRO A 168 -1.588 2.932 -0.110 1.00 0.00 C ATOM 0 HA PRO A 168 0.932 3.827 1.738 1.00 0.00 H new ATOM 0 HB2 PRO A 168 -0.220 1.413 2.506 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -1.075 2.928 2.718 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -1.350 0.891 0.516 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -2.607 1.760 1.374 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -1.796 2.528 -1.101 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -2.335 3.702 0.084 1.00 0.00 H new ATOM 243 N ILE A 169 2.718 2.608 0.362 1.00 0.00 N ATOM 244 CA ILE A 169 3.886 1.811 0.005 1.00 0.00 C ATOM 245 C ILE A 169 4.662 1.379 1.245 1.00 0.00 C ATOM 246 O ILE A 169 5.048 0.220 1.378 1.00 0.00 O ATOM 247 CB ILE A 169 4.819 2.591 -0.948 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.745 1.630 -1.694 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.630 3.642 -0.198 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.035 0.792 -2.735 1.00 0.00 C ATOM 0 H ILE A 169 2.822 3.608 0.191 1.00 0.00 H new ATOM 0 HA ILE A 169 3.524 0.919 -0.507 1.00 0.00 H new ATOM 0 HB ILE A 169 4.194 3.111 -1.675 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.536 2.203 -2.178 1.00 0.00 H new ATOM 0 HG13 ILE A 169 6.226 0.969 -0.973 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.275 4.172 -0.899 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.954 4.351 0.280 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.242 3.156 0.562 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.753 0.134 -3.224 1.00 0.00 H new ATOM 0 HD12 ILE A 169 4.262 0.192 -2.254 1.00 0.00 H new ATOM 0 HD13 ILE A 169 4.577 1.445 -3.478 1.00 0.00 H new ATOM 262 N ILE A 170 4.887 2.330 2.141 1.00 0.00 N ATOM 263 CA ILE A 170 5.621 2.079 3.377 1.00 0.00 C ATOM 264 C ILE A 170 4.783 1.289 4.374 1.00 0.00 C ATOM 265 O ILE A 170 5.301 0.439 5.098 1.00 0.00 O ATOM 266 CB ILE A 170 6.074 3.398 4.038 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.825 4.267 3.027 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.945 3.115 5.254 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.978 5.374 2.437 1.00 0.00 C ATOM 0 H ILE A 170 4.568 3.293 2.034 1.00 0.00 H new ATOM 0 HA ILE A 170 6.498 1.492 3.105 1.00 0.00 H new ATOM 0 HB ILE A 170 5.190 3.941 4.372 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.696 4.706 3.513 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.196 3.634 2.220 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.255 4.057 5.707 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.378 2.533 5.980 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.827 2.553 4.947 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.574 5.950 1.729 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.121 4.941 1.922 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.629 6.029 3.235 1.00 0.00 H new ATOM 281 N LEU A 171 3.486 1.567 4.405 1.00 0.00 N ATOM 282 CA LEU A 171 2.588 0.869 5.313 1.00 0.00 C ATOM 283 C LEU A 171 2.524 -0.604 4.938 1.00 0.00 C ATOM 284 O LEU A 171 2.918 -1.474 5.713 1.00 0.00 O ATOM 285 CB LEU A 171 1.192 1.490 5.267 1.00 0.00 C ATOM 286 CG LEU A 171 1.160 3.018 5.313 1.00 0.00 C ATOM 287 CD1 LEU A 171 -0.274 3.522 5.321 1.00 0.00 C ATOM 288 CD2 LEU A 171 1.914 3.530 6.531 1.00 0.00 C ATOM 0 H LEU A 171 3.035 2.267 3.815 1.00 0.00 H new ATOM 0 HA LEU A 171 2.970 0.962 6.330 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.694 1.159 4.356 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.612 1.104 6.105 1.00 0.00 H new ATOM 0 HG LEU A 171 1.652 3.400 4.419 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.277 4.611 5.354 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.783 3.185 4.418 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -0.792 3.131 6.197 1.00 0.00 H new ATOM 0 HD21 LEU A 171 1.881 4.619 6.548 1.00 0.00 H new ATOM 0 HD22 LEU A 171 1.451 3.139 7.437 1.00 0.00 H new ATOM 0 HD23 LEU A 171 2.951 3.199 6.482 1.00 0.00 H new ATOM 300 N ASP A 172 2.042 -0.871 3.731 1.00 0.00 N ATOM 301 CA ASP A 172 1.941 -2.234 3.226 1.00 0.00 C ATOM 302 C ASP A 172 3.303 -2.760 2.764 1.00 0.00 C ATOM 303 O ASP A 172 3.386 -3.841 2.181 1.00 0.00 O ATOM 304 CB ASP A 172 0.936 -2.304 2.074 1.00 0.00 C ATOM 305 CG ASP A 172 0.435 -3.714 1.827 1.00 0.00 C ATOM 306 OD1 ASP A 172 1.181 -4.512 1.221 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.703 -4.020 2.241 1.00 0.00 O ATOM 0 H ASP A 172 1.713 -0.157 3.081 1.00 0.00 H new ATOM 0 HA ASP A 172 1.592 -2.865 4.044 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.089 -1.654 2.295 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.402 -1.923 1.165 1.00 0.00 H new ATOM 312 N ALA A 173 4.371 -2.005 3.032 1.00 0.00 N ATOM 313 CA ALA A 173 5.708 -2.431 2.644 1.00 0.00 C ATOM 314 C ALA A 173 6.133 -3.596 3.523 1.00 0.00 C ATOM 315 O ALA A 173 6.395 -4.699 3.044 1.00 0.00 O ATOM 316 CB ALA A 173 6.699 -1.283 2.777 1.00 0.00 C ATOM 0 H ALA A 173 4.333 -1.105 3.511 1.00 0.00 H new ATOM 0 HA ALA A 173 5.694 -2.745 1.600 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.692 -1.623 2.482 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.391 -0.460 2.132 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.725 -0.943 3.812 1.00 0.00 H new ATOM 322 N GLY A 174 6.158 -3.337 4.822 1.00 0.00 N ATOM 323 CA GLY A 174 6.501 -4.356 5.789 1.00 0.00 C ATOM 324 C GLY A 174 5.396 -4.533 6.815 1.00 0.00 C ATOM 325 O GLY A 174 5.491 -5.383 7.700 1.00 0.00 O ATOM 0 H GLY A 174 5.943 -2.426 5.226 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.680 -5.301 5.277 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.429 -4.085 6.293 1.00 0.00 H new ATOM 329 N TYR A 175 4.341 -3.721 6.680 1.00 0.00 N ATOM 330 CA TYR A 175 3.190 -3.760 7.572 1.00 0.00 C ATOM 331 C TYR A 175 3.568 -3.323 8.987 1.00 0.00 C ATOM 332 O TYR A 175 2.999 -2.371 9.521 1.00 0.00 O ATOM 333 CB TYR A 175 2.586 -5.159 7.582 1.00 0.00 C ATOM 334 CG TYR A 175 1.780 -5.485 6.344 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.431 -5.162 6.263 1.00 0.00 C ATOM 336 CD2 TYR A 175 2.370 -6.117 5.257 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.307 -5.462 5.134 1.00 0.00 C ATOM 338 CE2 TYR A 175 1.638 -6.421 4.124 1.00 0.00 C ATOM 339 CZ TYR A 175 0.301 -6.091 4.067 1.00 0.00 C ATOM 340 OH TYR A 175 -0.431 -6.392 2.942 1.00 0.00 O ATOM 0 H TYR A 175 4.267 -3.018 5.945 1.00 0.00 H new ATOM 0 HA TYR A 175 2.445 -3.057 7.200 1.00 0.00 H new ATOM 0 HB2 TYR A 175 3.388 -5.890 7.685 1.00 0.00 H new ATOM 0 HB3 TYR A 175 1.946 -5.262 8.458 1.00 0.00 H new ATOM 0 HD1 TYR A 175 -0.048 -4.669 7.096 1.00 0.00 H new ATOM 0 HD2 TYR A 175 3.418 -6.375 5.297 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.355 -5.205 5.087 1.00 0.00 H new ATOM 0 HE2 TYR A 175 2.111 -6.914 3.288 1.00 0.00 H new ATOM 0 HH TYR A 175 -0.979 -5.619 2.692 1.00 0.00 H new ATOM 350 N PHE A 176 4.530 -4.013 9.587 1.00 0.00 N ATOM 351 CA PHE A 176 4.981 -3.681 10.934 1.00 0.00 C ATOM 352 C PHE A 176 6.231 -2.802 10.891 1.00 0.00 C ATOM 353 O PHE A 176 6.930 -2.653 11.892 1.00 0.00 O ATOM 354 CB PHE A 176 5.266 -4.957 11.729 1.00 0.00 C ATOM 355 CG PHE A 176 4.083 -5.449 12.513 1.00 0.00 C ATOM 356 CD1 PHE A 176 3.672 -4.788 13.660 1.00 0.00 C ATOM 357 CD2 PHE A 176 3.383 -6.572 12.104 1.00 0.00 C ATOM 358 CE1 PHE A 176 2.585 -5.239 14.384 1.00 0.00 C ATOM 359 CE2 PHE A 176 2.295 -7.028 12.824 1.00 0.00 C ATOM 360 CZ PHE A 176 1.895 -6.360 13.965 1.00 0.00 C ATOM 0 H PHE A 176 5.013 -4.805 9.163 1.00 0.00 H new ATOM 0 HA PHE A 176 4.185 -3.124 11.429 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.588 -5.740 11.042 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.094 -4.773 12.413 1.00 0.00 H new ATOM 0 HD1 PHE A 176 4.207 -3.911 13.991 1.00 0.00 H new ATOM 0 HD2 PHE A 176 3.691 -7.097 11.212 1.00 0.00 H new ATOM 0 HE1 PHE A 176 2.275 -4.716 15.276 1.00 0.00 H new ATOM 0 HE2 PHE A 176 1.758 -7.905 12.495 1.00 0.00 H new ATOM 0 HZ PHE A 176 1.044 -6.714 14.529 1.00 0.00 H new ATOM 370 N LEU A 177 6.505 -2.223 9.724 1.00 0.00 N ATOM 371 CA LEU A 177 7.668 -1.359 9.547 1.00 0.00 C ATOM 372 C LEU A 177 7.372 0.080 9.976 1.00 0.00 C ATOM 373 O LEU A 177 8.201 0.715 10.630 1.00 0.00 O ATOM 374 CB LEU A 177 8.127 -1.384 8.089 1.00 0.00 C ATOM 375 CG LEU A 177 8.983 -2.590 7.704 1.00 0.00 C ATOM 376 CD1 LEU A 177 9.351 -2.537 6.230 1.00 0.00 C ATOM 377 CD2 LEU A 177 10.235 -2.648 8.566 1.00 0.00 C ATOM 0 H LEU A 177 5.935 -2.337 8.886 1.00 0.00 H new ATOM 0 HA LEU A 177 8.465 -1.742 10.185 1.00 0.00 H new ATOM 0 HB2 LEU A 177 7.247 -1.361 7.446 1.00 0.00 H new ATOM 0 HB3 LEU A 177 8.694 -0.475 7.886 1.00 0.00 H new ATOM 0 HG LEU A 177 8.401 -3.495 7.878 1.00 0.00 H new ATOM 0 HD11 LEU A 177 9.960 -3.404 5.976 1.00 0.00 H new ATOM 0 HD12 LEU A 177 8.443 -2.543 5.628 1.00 0.00 H new ATOM 0 HD13 LEU A 177 9.914 -1.626 6.028 1.00 0.00 H new ATOM 0 HD21 LEU A 177 10.834 -3.512 8.280 1.00 0.00 H new ATOM 0 HD22 LEU A 177 10.818 -1.738 8.422 1.00 0.00 H new ATOM 0 HD23 LEU A 177 9.951 -2.735 9.615 1.00 0.00 H new ATOM 389 N PRO A 178 6.191 0.624 9.615 1.00 0.00 N ATOM 390 CA PRO A 178 5.810 1.995 9.974 1.00 0.00 C ATOM 391 C PRO A 178 6.179 2.355 11.411 1.00 0.00 C ATOM 392 O PRO A 178 6.424 3.519 11.724 1.00 0.00 O ATOM 393 CB PRO A 178 4.297 1.982 9.785 1.00 0.00 C ATOM 394 CG PRO A 178 4.088 1.031 8.660 1.00 0.00 C ATOM 395 CD PRO A 178 5.129 -0.044 8.832 1.00 0.00 C ATOM 0 HA PRO A 178 6.328 2.740 9.370 1.00 0.00 H new ATOM 0 HB2 PRO A 178 3.784 1.652 10.688 1.00 0.00 H new ATOM 0 HB3 PRO A 178 3.915 2.975 9.546 1.00 0.00 H new ATOM 0 HG2 PRO A 178 3.083 0.610 8.686 1.00 0.00 H new ATOM 0 HG3 PRO A 178 4.199 1.532 7.699 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.728 -0.910 9.358 1.00 0.00 H new ATOM 0 HD3 PRO A 178 5.502 -0.399 7.871 1.00 0.00 H new ATOM 403 N LEU A 179 6.225 1.348 12.279 1.00 0.00 N ATOM 404 CA LEU A 179 6.575 1.564 13.680 1.00 0.00 C ATOM 405 C LEU A 179 7.899 2.317 13.796 1.00 0.00 C ATOM 406 O LEU A 179 8.031 3.242 14.597 1.00 0.00 O ATOM 407 CB LEU A 179 6.675 0.223 14.412 1.00 0.00 C ATOM 408 CG LEU A 179 6.145 0.228 15.847 1.00 0.00 C ATOM 409 CD1 LEU A 179 6.395 -1.118 16.510 1.00 0.00 C ATOM 410 CD2 LEU A 179 6.792 1.346 16.650 1.00 0.00 C ATOM 0 H LEU A 179 6.025 0.377 12.038 1.00 0.00 H new ATOM 0 HA LEU A 179 5.791 2.165 14.139 1.00 0.00 H new ATOM 0 HB2 LEU A 179 6.127 -0.527 13.841 1.00 0.00 H new ATOM 0 HB3 LEU A 179 7.720 -0.088 14.428 1.00 0.00 H new ATOM 0 HG LEU A 179 5.070 0.404 15.817 1.00 0.00 H new ATOM 0 HD11 LEU A 179 6.012 -1.098 17.530 1.00 0.00 H new ATOM 0 HD12 LEU A 179 5.887 -1.901 15.947 1.00 0.00 H new ATOM 0 HD13 LEU A 179 7.466 -1.321 16.528 1.00 0.00 H new ATOM 0 HD21 LEU A 179 6.403 1.335 17.668 1.00 0.00 H new ATOM 0 HD22 LEU A 179 7.872 1.200 16.672 1.00 0.00 H new ATOM 0 HD23 LEU A 179 6.565 2.306 16.186 1.00 0.00 H new ATOM 422 N ARG A 180 8.872 1.913 12.987 1.00 0.00 N ATOM 423 CA ARG A 180 10.186 2.546 12.992 1.00 0.00 C ATOM 424 C ARG A 180 10.225 3.730 12.031 1.00 0.00 C ATOM 425 O ARG A 180 11.260 4.016 11.427 1.00 0.00 O ATOM 426 CB ARG A 180 11.261 1.529 12.609 1.00 0.00 C ATOM 427 CG ARG A 180 11.617 0.571 13.734 1.00 0.00 C ATOM 428 CD ARG A 180 12.318 1.288 14.877 1.00 0.00 C ATOM 429 NE ARG A 180 11.423 1.524 16.008 1.00 0.00 N ATOM 430 CZ ARG A 180 11.843 1.761 17.248 1.00 0.00 C ATOM 431 NH1 ARG A 180 13.142 1.803 17.522 1.00 0.00 N ATOM 432 NH2 ARG A 180 10.962 1.962 18.219 1.00 0.00 N ATOM 0 H ARG A 180 8.775 1.149 12.318 1.00 0.00 H new ATOM 0 HA ARG A 180 10.382 2.914 13.999 1.00 0.00 H new ATOM 0 HB2 ARG A 180 10.917 0.955 11.749 1.00 0.00 H new ATOM 0 HB3 ARG A 180 12.160 2.062 12.298 1.00 0.00 H new ATOM 0 HG2 ARG A 180 10.711 0.092 14.105 1.00 0.00 H new ATOM 0 HG3 ARG A 180 12.261 -0.220 13.350 1.00 0.00 H new ATOM 0 HD2 ARG A 180 13.171 0.695 15.208 1.00 0.00 H new ATOM 0 HD3 ARG A 180 12.711 2.240 14.521 1.00 0.00 H new ATOM 0 HE ARG A 180 10.418 1.506 15.837 1.00 0.00 H new ATOM 0 HH11 ARG A 180 13.825 1.653 16.779 1.00 0.00 H new ATOM 0 HH12 ARG A 180 13.457 1.985 18.475 1.00 0.00 H new ATOM 0 HH21 ARG A 180 9.963 1.935 18.015 1.00 0.00 H new ATOM 0 HH22 ARG A 180 11.284 2.144 19.170 1.00 0.00 H new HETATM 446 N HSL A 181 9.041 4.430 11.900 1.00 0.00 N HETATM 447 CA HSL A 181 8.915 5.579 11.026 1.00 0.00 C HETATM 448 C HSL A 181 8.562 6.847 11.790 1.00 0.00 C HETATM 449 O HSL A 181 9.288 7.498 12.503 1.00 0.00 O HETATM 450 CB HSL A 181 7.791 5.465 10.010 1.00 0.00 C HETATM 451 CG HSL A 181 6.665 6.231 10.689 1.00 0.00 C HETATM 452 OD HSL A 181 7.277 7.155 11.552 1.00 0.00 O HETATM 0 HG3 HSL A 181 6.043 6.740 9.953 1.00 0.00 H new HETATM 0 HG2 HSL A 181 6.014 5.555 11.243 1.00 0.00 H new HETATM 0 HB3 HSL A 181 8.063 5.906 9.051 1.00 0.00 H new HETATM 0 HB2 HSL A 181 7.519 4.427 9.818 1.00 0.00 H new HETATM 0 HA HSL A 181 9.892 5.617 10.544 1.00 0.00 H new TER 459 HSL A 181