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= -2.4 K(o=-2.4,f=-7.6!) USER MOD Single : A 158 SER OG : rot 180:sc= 0 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 2.102 9.134 -5.552 1.00 0.00 N ATOM 2 CA PHE A 155 3.198 8.261 -6.048 1.00 0.00 C ATOM 3 C PHE A 155 3.412 8.421 -7.545 1.00 0.00 C ATOM 4 O PHE A 155 4.372 7.893 -8.105 1.00 0.00 O ATOM 5 CB PHE A 155 2.852 6.812 -5.712 1.00 0.00 C ATOM 6 CG PHE A 155 3.977 5.848 -5.956 1.00 0.00 C ATOM 7 CD1 PHE A 155 5.002 5.713 -5.032 1.00 0.00 C ATOM 8 CD2 PHE A 155 4.010 5.076 -7.105 1.00 0.00 C ATOM 9 CE1 PHE A 155 6.038 4.825 -5.251 1.00 0.00 C ATOM 10 CE2 PHE A 155 5.044 4.186 -7.330 1.00 0.00 C ATOM 11 CZ PHE A 155 6.059 4.060 -6.401 1.00 0.00 C ATOM 0 HA PHE A 155 4.129 8.551 -5.561 1.00 0.00 H new ATOM 0 HB2 PHE A 155 2.556 6.753 -4.665 1.00 0.00 H new ATOM 0 HB3 PHE A 155 1.990 6.507 -6.305 1.00 0.00 H new ATOM 0 HD1 PHE A 155 4.991 6.308 -4.131 1.00 0.00 H new ATOM 0 HD2 PHE A 155 3.219 5.170 -7.834 1.00 0.00 H new ATOM 0 HE1 PHE A 155 6.831 4.729 -4.524 1.00 0.00 H new ATOM 0 HE2 PHE A 155 5.058 3.590 -8.231 1.00 0.00 H new ATOM 0 HZ PHE A 155 6.867 3.365 -6.574 1.00 0.00 H new ATOM 23 N LEU A 156 2.519 9.158 -8.185 1.00 0.00 N ATOM 24 CA LEU A 156 2.610 9.399 -9.612 1.00 0.00 C ATOM 25 C LEU A 156 2.496 8.100 -10.401 1.00 0.00 C ATOM 26 O LEU A 156 3.313 7.819 -11.279 1.00 0.00 O ATOM 27 CB LEU A 156 3.922 10.106 -9.952 1.00 0.00 C ATOM 28 CG LEU A 156 3.907 11.621 -9.750 1.00 0.00 C ATOM 29 CD1 LEU A 156 5.286 12.120 -9.351 1.00 0.00 C ATOM 30 CD2 LEU A 156 3.428 12.318 -11.014 1.00 0.00 C ATOM 0 H LEU A 156 1.719 9.601 -7.734 1.00 0.00 H new ATOM 0 HA LEU A 156 1.776 10.042 -9.894 1.00 0.00 H new ATOM 0 HB2 LEU A 156 4.717 9.680 -9.340 1.00 0.00 H new ATOM 0 HB3 LEU A 156 4.173 9.895 -10.992 1.00 0.00 H new ATOM 0 HG LEU A 156 3.213 11.857 -8.943 1.00 0.00 H new ATOM 0 HD11 LEU A 156 5.256 13.201 -9.212 1.00 0.00 H new ATOM 0 HD12 LEU A 156 5.590 11.642 -8.420 1.00 0.00 H new ATOM 0 HD13 LEU A 156 6.002 11.875 -10.135 1.00 0.00 H new ATOM 0 HD21 LEU A 156 3.423 13.396 -10.855 1.00 0.00 H new ATOM 0 HD22 LEU A 156 4.098 12.076 -11.839 1.00 0.00 H new ATOM 0 HD23 LEU A 156 2.420 11.982 -11.255 1.00 0.00 H new ATOM 42 N GLN A 157 1.469 7.318 -10.091 1.00 0.00 N ATOM 43 CA GLN A 157 1.231 6.054 -10.778 1.00 0.00 C ATOM 44 C GLN A 157 0.606 6.276 -12.154 1.00 0.00 C ATOM 45 O GLN A 157 0.037 5.355 -12.739 1.00 0.00 O ATOM 46 CB GLN A 157 0.327 5.156 -9.938 1.00 0.00 C ATOM 47 CG GLN A 157 0.228 3.735 -10.469 1.00 0.00 C ATOM 48 CD GLN A 157 -1.102 3.457 -11.141 1.00 0.00 C ATOM 49 OE1 GLN A 157 -2.130 4.019 -10.766 1.00 0.00 O ATOM 50 NE2 GLN A 157 -1.086 2.585 -12.142 1.00 0.00 N ATOM 0 H GLN A 157 0.786 7.538 -9.366 1.00 0.00 H new ATOM 0 HA GLN A 157 2.196 5.566 -10.917 1.00 0.00 H new ATOM 0 HB2 GLN A 157 0.703 5.129 -8.915 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -0.671 5.592 -9.899 1.00 0.00 H new ATOM 0 HG2 GLN A 157 1.035 3.560 -11.181 1.00 0.00 H new ATOM 0 HG3 GLN A 157 0.370 3.033 -9.647 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -0.210 2.143 -12.419 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -1.950 2.357 -12.634 1.00 0.00 H new ATOM 59 N SER A 158 0.701 7.505 -12.660 1.00 0.00 N ATOM 60 CA SER A 158 0.135 7.853 -13.956 1.00 0.00 C ATOM 61 C SER A 158 -1.369 8.060 -13.841 1.00 0.00 C ATOM 62 O SER A 158 -1.875 9.155 -14.087 1.00 0.00 O ATOM 63 CB SER A 158 0.445 6.774 -14.998 1.00 0.00 C ATOM 64 OG SER A 158 0.630 7.342 -16.282 1.00 0.00 O ATOM 0 H SER A 158 1.168 8.278 -12.186 1.00 0.00 H new ATOM 0 HA SER A 158 0.593 8.786 -14.285 1.00 0.00 H new ATOM 0 HB2 SER A 158 1.343 6.229 -14.705 1.00 0.00 H new ATOM 0 HB3 SER A 158 -0.370 6.051 -15.031 1.00 0.00 H new ATOM 0 HG SER A 158 0.828 6.632 -16.928 1.00 0.00 H new ATOM 70 N ASP A 159 -2.076 7.009 -13.449 1.00 0.00 N ATOM 71 CA ASP A 159 -3.521 7.082 -13.282 1.00 0.00 C ATOM 72 C ASP A 159 -3.860 7.756 -11.960 1.00 0.00 C ATOM 73 O ASP A 159 -4.680 8.671 -11.908 1.00 0.00 O ATOM 74 CB ASP A 159 -4.137 5.682 -13.329 1.00 0.00 C ATOM 75 CG ASP A 159 -5.435 5.649 -14.112 1.00 0.00 C ATOM 76 OD1 ASP A 159 -6.049 6.722 -14.286 1.00 0.00 O ATOM 77 OD2 ASP A 159 -5.837 4.550 -14.549 1.00 0.00 O ATOM 0 H ASP A 159 -1.672 6.096 -13.241 1.00 0.00 H new ATOM 0 HA ASP A 159 -3.936 7.672 -14.099 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -3.426 4.990 -13.780 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -4.320 5.334 -12.312 1.00 0.00 H new ATOM 82 N VAL A 160 -3.205 7.296 -10.897 1.00 0.00 N ATOM 83 CA VAL A 160 -3.403 7.836 -9.553 1.00 0.00 C ATOM 84 C VAL A 160 -4.617 7.206 -8.864 1.00 0.00 C ATOM 85 O VAL A 160 -4.524 6.769 -7.720 1.00 0.00 O ATOM 86 CB VAL A 160 -3.520 9.387 -9.560 1.00 0.00 C ATOM 87 CG1 VAL A 160 -4.960 9.856 -9.372 1.00 0.00 C ATOM 88 CG2 VAL A 160 -2.623 9.990 -8.490 1.00 0.00 C ATOM 0 H VAL A 160 -2.523 6.539 -10.942 1.00 0.00 H new ATOM 0 HA VAL A 160 -2.515 7.574 -8.978 1.00 0.00 H new ATOM 0 HB VAL A 160 -3.192 9.733 -10.540 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -4.992 10.945 -9.384 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -5.578 9.466 -10.181 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -5.339 9.492 -8.417 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -2.716 11.076 -8.507 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -2.922 9.616 -7.511 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -1.587 9.711 -8.684 1.00 0.00 H new ATOM 98 N PHE A 161 -5.751 7.160 -9.564 1.00 0.00 N ATOM 99 CA PHE A 161 -6.970 6.579 -9.001 1.00 0.00 C ATOM 100 C PHE A 161 -6.789 5.082 -8.758 1.00 0.00 C ATOM 101 O PHE A 161 -7.418 4.503 -7.872 1.00 0.00 O ATOM 102 CB PHE A 161 -8.157 6.818 -9.936 1.00 0.00 C ATOM 103 CG PHE A 161 -8.606 8.251 -9.979 1.00 0.00 C ATOM 104 CD1 PHE A 161 -7.951 9.171 -10.781 1.00 0.00 C ATOM 105 CD2 PHE A 161 -9.684 8.677 -9.219 1.00 0.00 C ATOM 106 CE1 PHE A 161 -8.361 10.491 -10.824 1.00 0.00 C ATOM 107 CE2 PHE A 161 -10.099 9.995 -9.259 1.00 0.00 C ATOM 108 CZ PHE A 161 -9.436 10.903 -10.062 1.00 0.00 C ATOM 0 H PHE A 161 -5.851 7.515 -10.515 1.00 0.00 H new ATOM 0 HA PHE A 161 -7.170 7.066 -8.047 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -7.886 6.500 -10.943 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -8.992 6.193 -9.618 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -7.110 8.854 -11.380 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -10.205 7.972 -8.589 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -7.841 11.199 -11.453 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -10.941 10.315 -8.663 1.00 0.00 H new ATOM 0 HZ PHE A 161 -9.758 11.933 -10.094 1.00 0.00 H new ATOM 118 N PHE A 162 -5.916 4.471 -9.543 1.00 0.00 N ATOM 119 CA PHE A 162 -5.622 3.050 -9.416 1.00 0.00 C ATOM 120 C PHE A 162 -4.794 2.789 -8.165 1.00 0.00 C ATOM 121 O PHE A 162 -5.239 2.118 -7.233 1.00 0.00 O ATOM 122 CB PHE A 162 -4.855 2.586 -10.638 1.00 0.00 C ATOM 123 CG PHE A 162 -5.260 1.225 -11.131 1.00 0.00 C ATOM 124 CD1 PHE A 162 -4.758 0.079 -10.535 1.00 0.00 C ATOM 125 CD2 PHE A 162 -6.141 1.094 -12.190 1.00 0.00 C ATOM 126 CE1 PHE A 162 -5.129 -1.173 -10.988 1.00 0.00 C ATOM 127 CE2 PHE A 162 -6.516 -0.155 -12.649 1.00 0.00 C ATOM 128 CZ PHE A 162 -6.009 -1.291 -12.046 1.00 0.00 C ATOM 0 H PHE A 162 -5.393 4.941 -10.282 1.00 0.00 H new ATOM 0 HA PHE A 162 -6.559 2.500 -9.336 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -4.998 3.310 -11.441 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -3.790 2.575 -10.404 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -4.069 0.165 -9.708 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -6.541 1.978 -12.664 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -4.731 -2.059 -10.515 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -7.204 -0.243 -13.477 1.00 0.00 H new ATOM 0 HZ PHE A 162 -6.300 -2.268 -12.401 1.00 0.00 H new ATOM 138 N LEU A 163 -3.587 3.350 -8.157 1.00 0.00 N ATOM 139 CA LEU A 163 -2.676 3.214 -7.027 1.00 0.00 C ATOM 140 C LEU A 163 -3.231 3.934 -5.806 1.00 0.00 C ATOM 141 O LEU A 163 -2.651 3.890 -4.721 1.00 0.00 O ATOM 142 CB LEU A 163 -1.319 3.805 -7.379 1.00 0.00 C ATOM 143 CG LEU A 163 -0.174 3.367 -6.466 1.00 0.00 C ATOM 144 CD1 LEU A 163 0.186 1.913 -6.725 1.00 0.00 C ATOM 145 CD2 LEU A 163 1.040 4.260 -6.660 1.00 0.00 C ATOM 0 H LEU A 163 -3.217 3.907 -8.927 1.00 0.00 H new ATOM 0 HA LEU A 163 -2.568 2.153 -6.800 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -1.073 3.530 -8.405 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -1.393 4.892 -7.350 1.00 0.00 H new ATOM 0 HG LEU A 163 -0.505 3.462 -5.432 1.00 0.00 H new ATOM 0 HD11 LEU A 163 1.003 1.618 -6.067 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -0.682 1.283 -6.531 1.00 0.00 H new ATOM 0 HD13 LEU A 163 0.496 1.794 -7.763 1.00 0.00 H new ATOM 0 HD21 LEU A 163 1.843 3.931 -6.001 1.00 0.00 H new ATOM 0 HD22 LEU A 163 1.374 4.200 -7.696 1.00 0.00 H new ATOM 0 HD23 LEU A 163 0.775 5.290 -6.423 1.00 0.00 H new ATOM 157 N PHE A 164 -4.354 4.603 -6.003 1.00 0.00 N ATOM 158 CA PHE A 164 -5.008 5.349 -4.949 1.00 0.00 C ATOM 159 C PHE A 164 -5.653 4.400 -3.937 1.00 0.00 C ATOM 160 O PHE A 164 -6.010 4.806 -2.831 1.00 0.00 O ATOM 161 CB PHE A 164 -6.058 6.266 -5.584 1.00 0.00 C ATOM 162 CG PHE A 164 -7.223 6.593 -4.692 1.00 0.00 C ATOM 163 CD1 PHE A 164 -8.277 5.706 -4.552 1.00 0.00 C ATOM 164 CD2 PHE A 164 -7.260 7.788 -3.992 1.00 0.00 C ATOM 165 CE1 PHE A 164 -9.348 6.003 -3.731 1.00 0.00 C ATOM 166 CE2 PHE A 164 -8.329 8.091 -3.169 1.00 0.00 C ATOM 167 CZ PHE A 164 -9.373 7.198 -3.038 1.00 0.00 C ATOM 0 H PHE A 164 -4.836 4.642 -6.901 1.00 0.00 H new ATOM 0 HA PHE A 164 -4.275 5.950 -4.411 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -5.575 7.196 -5.885 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -6.433 5.793 -6.492 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -8.262 4.770 -5.091 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -6.445 8.490 -4.090 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -10.164 5.302 -3.631 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -8.347 9.026 -2.629 1.00 0.00 H new ATOM 0 HZ PHE A 164 -10.208 7.433 -2.395 1.00 0.00 H new ATOM 177 N LEU A 165 -5.775 3.131 -4.314 1.00 0.00 N ATOM 178 CA LEU A 165 -6.345 2.120 -3.434 1.00 0.00 C ATOM 179 C LEU A 165 -5.428 1.853 -2.254 1.00 0.00 C ATOM 180 O LEU A 165 -5.845 1.278 -1.248 1.00 0.00 O ATOM 181 CB LEU A 165 -6.534 0.805 -4.183 1.00 0.00 C ATOM 182 CG LEU A 165 -7.899 0.139 -4.001 1.00 0.00 C ATOM 183 CD1 LEU A 165 -8.049 -0.394 -2.585 1.00 0.00 C ATOM 184 CD2 LEU A 165 -9.019 1.118 -4.324 1.00 0.00 C ATOM 0 H LEU A 165 -5.485 2.779 -5.226 1.00 0.00 H new ATOM 0 HA LEU A 165 -7.305 2.499 -3.084 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -6.375 0.985 -5.246 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -5.762 0.107 -3.859 1.00 0.00 H new ATOM 0 HG LEU A 165 -7.966 -0.700 -4.693 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -9.026 -0.864 -2.475 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -7.268 -1.129 -2.388 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -7.960 0.429 -1.875 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -9.982 0.626 -4.189 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -8.954 1.978 -3.658 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -8.924 1.452 -5.357 1.00 0.00 H new ATOM 196 N LEU A 166 -4.162 2.218 -2.403 1.00 0.00 N ATOM 197 CA LEU A 166 -3.187 1.951 -1.368 1.00 0.00 C ATOM 198 C LEU A 166 -1.987 2.900 -1.449 1.00 0.00 C ATOM 199 O LEU A 166 -0.850 2.466 -1.634 1.00 0.00 O ATOM 200 CB LEU A 166 -2.736 0.498 -1.520 1.00 0.00 C ATOM 201 CG LEU A 166 -1.857 -0.066 -0.391 1.00 0.00 C ATOM 202 CD1 LEU A 166 -0.431 -0.266 -0.881 1.00 0.00 C ATOM 203 CD2 LEU A 166 -1.869 0.843 0.833 1.00 0.00 C ATOM 0 H LEU A 166 -3.793 2.696 -3.225 1.00 0.00 H new ATOM 0 HA LEU A 166 -3.642 2.116 -0.391 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -3.624 -0.128 -1.607 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -2.188 0.406 -2.458 1.00 0.00 H new ATOM 0 HG LEU A 166 -2.272 -1.030 -0.097 1.00 0.00 H new ATOM 0 HD11 LEU A 166 0.179 -0.666 -0.071 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -0.428 -0.966 -1.717 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -0.021 0.690 -1.207 1.00 0.00 H new ATOM 0 HD21 LEU A 166 -1.238 0.414 1.611 1.00 0.00 H new ATOM 0 HD22 LEU A 166 -1.489 1.827 0.559 1.00 0.00 H new ATOM 0 HD23 LEU A 166 -2.889 0.939 1.205 1.00 0.00 H new ATOM 215 N PRO A 167 -2.235 4.215 -1.306 1.00 0.00 N ATOM 216 CA PRO A 167 -1.195 5.245 -1.357 1.00 0.00 C ATOM 217 C PRO A 167 0.073 4.878 -0.597 1.00 0.00 C ATOM 218 O PRO A 167 1.178 5.056 -1.108 1.00 0.00 O ATOM 219 CB PRO A 167 -1.859 6.483 -0.726 1.00 0.00 C ATOM 220 CG PRO A 167 -3.249 6.073 -0.340 1.00 0.00 C ATOM 221 CD PRO A 167 -3.558 4.809 -1.090 1.00 0.00 C ATOM 0 HA PRO A 167 -0.859 5.398 -2.383 1.00 0.00 H new ATOM 0 HB2 PRO A 167 -1.299 6.821 0.146 1.00 0.00 H new ATOM 0 HB3 PRO A 167 -1.882 7.313 -1.432 1.00 0.00 H new ATOM 0 HG2 PRO A 167 -3.318 5.910 0.736 1.00 0.00 H new ATOM 0 HG3 PRO A 167 -3.965 6.855 -0.591 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -4.207 4.148 -0.515 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -4.066 5.014 -2.032 1.00 0.00 H new ATOM 229 N PRO A 168 -0.056 4.389 0.639 1.00 0.00 N ATOM 230 CA PRO A 168 1.098 4.037 1.459 1.00 0.00 C ATOM 231 C PRO A 168 1.662 2.654 1.153 1.00 0.00 C ATOM 232 O PRO A 168 1.280 1.656 1.764 1.00 0.00 O ATOM 233 CB PRO A 168 0.515 4.103 2.856 1.00 0.00 C ATOM 234 CG PRO A 168 -0.879 3.621 2.686 1.00 0.00 C ATOM 235 CD PRO A 168 -1.325 4.166 1.359 1.00 0.00 C ATOM 0 HA PRO A 168 1.950 4.695 1.291 1.00 0.00 H new ATOM 0 HB2 PRO A 168 1.072 3.475 3.551 1.00 0.00 H new ATOM 0 HB3 PRO A 168 0.541 5.118 3.252 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -0.924 2.532 2.700 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -1.520 3.976 3.493 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -1.969 3.462 0.831 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -1.890 5.091 1.474 1.00 0.00 H new ATOM 243 N ILE A 169 2.586 2.622 0.202 1.00 0.00 N ATOM 244 CA ILE A 169 3.241 1.385 -0.211 1.00 0.00 C ATOM 245 C ILE A 169 4.270 0.935 0.817 1.00 0.00 C ATOM 246 O ILE A 169 4.498 -0.259 1.002 1.00 0.00 O ATOM 247 CB ILE A 169 3.959 1.553 -1.562 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.738 2.866 -1.581 1.00 0.00 C ATOM 249 CG2 ILE A 169 2.961 1.502 -2.708 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.820 2.918 -2.638 1.00 0.00 C ATOM 0 H ILE A 169 2.903 3.449 -0.304 1.00 0.00 H new ATOM 0 HA ILE A 169 2.455 0.635 -0.302 1.00 0.00 H new ATOM 0 HB ILE A 169 4.662 0.730 -1.690 1.00 0.00 H new ATOM 0 HG12 ILE A 169 4.042 3.688 -1.746 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.191 3.023 -0.602 1.00 0.00 H new ATOM 0 HG21 ILE A 169 3.488 1.623 -3.655 1.00 0.00 H new ATOM 0 HG22 ILE A 169 2.446 0.542 -2.699 1.00 0.00 H new ATOM 0 HG23 ILE A 169 2.233 2.305 -2.593 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.329 3.880 -2.590 1.00 0.00 H new ATOM 0 HD12 ILE A 169 6.539 2.118 -2.462 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.372 2.793 -3.624 1.00 0.00 H new ATOM 262 N ILE A 170 4.897 1.905 1.467 1.00 0.00 N ATOM 263 CA ILE A 170 5.922 1.635 2.467 1.00 0.00 C ATOM 264 C ILE A 170 5.319 1.023 3.727 1.00 0.00 C ATOM 265 O ILE A 170 5.855 0.059 4.274 1.00 0.00 O ATOM 266 CB ILE A 170 6.686 2.923 2.829 1.00 0.00 C ATOM 267 CG1 ILE A 170 7.300 3.544 1.570 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.765 2.637 3.867 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.649 4.848 1.161 1.00 0.00 C ATOM 0 H ILE A 170 4.711 2.897 1.318 1.00 0.00 H new ATOM 0 HA ILE A 170 6.619 0.918 2.033 1.00 0.00 H new ATOM 0 HB ILE A 170 5.982 3.634 3.261 1.00 0.00 H new ATOM 0 HG12 ILE A 170 8.363 3.715 1.740 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.220 2.833 0.748 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.292 3.560 4.108 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.304 2.236 4.770 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.471 1.910 3.467 1.00 0.00 H new ATOM 0 HD11 ILE A 170 7.134 5.231 0.263 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.591 4.679 0.959 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.753 5.575 1.967 1.00 0.00 H new ATOM 281 N LEU A 171 4.195 1.567 4.175 1.00 0.00 N ATOM 282 CA LEU A 171 3.525 1.039 5.357 1.00 0.00 C ATOM 283 C LEU A 171 3.012 -0.364 5.049 1.00 0.00 C ATOM 284 O LEU A 171 3.304 -1.322 5.765 1.00 0.00 O ATOM 285 CB LEU A 171 2.379 1.973 5.779 1.00 0.00 C ATOM 286 CG LEU A 171 1.047 1.294 6.118 1.00 0.00 C ATOM 287 CD1 LEU A 171 1.203 0.370 7.317 1.00 0.00 C ATOM 288 CD2 LEU A 171 -0.026 2.340 6.381 1.00 0.00 C ATOM 0 H LEU A 171 3.731 2.366 3.743 1.00 0.00 H new ATOM 0 HA LEU A 171 4.226 0.983 6.189 1.00 0.00 H new ATOM 0 HB2 LEU A 171 2.704 2.544 6.649 1.00 0.00 H new ATOM 0 HB3 LEU A 171 2.205 2.688 4.975 1.00 0.00 H new ATOM 0 HG LEU A 171 0.740 0.690 5.264 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.246 -0.101 7.540 1.00 0.00 H new ATOM 0 HD12 LEU A 171 1.942 -0.399 7.090 1.00 0.00 H new ATOM 0 HD13 LEU A 171 1.533 0.947 8.181 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -0.967 1.844 6.620 1.00 0.00 H new ATOM 0 HD22 LEU A 171 0.276 2.969 7.219 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -0.157 2.958 5.493 1.00 0.00 H new ATOM 300 N ASP A 172 2.267 -0.468 3.955 1.00 0.00 N ATOM 301 CA ASP A 172 1.722 -1.738 3.502 1.00 0.00 C ATOM 302 C ASP A 172 2.806 -2.606 2.856 1.00 0.00 C ATOM 303 O ASP A 172 2.531 -3.720 2.412 1.00 0.00 O ATOM 304 CB ASP A 172 0.584 -1.503 2.507 1.00 0.00 C ATOM 305 CG ASP A 172 -0.779 -1.560 3.165 1.00 0.00 C ATOM 306 OD1 ASP A 172 -1.123 -0.610 3.901 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.502 -2.554 2.949 1.00 0.00 O ATOM 0 H ASP A 172 2.025 0.324 3.360 1.00 0.00 H new ATOM 0 HA ASP A 172 1.334 -2.265 4.374 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.715 -0.531 2.032 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.635 -2.253 1.717 1.00 0.00 H new ATOM 312 N ALA A 173 4.040 -2.096 2.806 1.00 0.00 N ATOM 313 CA ALA A 173 5.141 -2.845 2.212 1.00 0.00 C ATOM 314 C ALA A 173 5.537 -3.993 3.128 1.00 0.00 C ATOM 315 O ALA A 173 5.447 -5.163 2.755 1.00 0.00 O ATOM 316 CB ALA A 173 6.336 -1.934 1.962 1.00 0.00 C ATOM 0 H ALA A 173 4.296 -1.177 3.167 1.00 0.00 H new ATOM 0 HA ALA A 173 4.813 -3.249 1.254 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.147 -2.511 1.519 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.047 -1.133 1.282 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.670 -1.505 2.907 1.00 0.00 H new ATOM 322 N GLY A 174 5.947 -3.646 4.341 1.00 0.00 N ATOM 323 CA GLY A 174 6.321 -4.649 5.315 1.00 0.00 C ATOM 324 C GLY A 174 5.275 -4.773 6.405 1.00 0.00 C ATOM 325 O GLY A 174 5.205 -5.785 7.101 1.00 0.00 O ATOM 0 H GLY A 174 6.027 -2.683 4.667 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.449 -5.611 4.819 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.282 -4.389 5.758 1.00 0.00 H new ATOM 329 N TYR A 175 4.457 -3.727 6.550 1.00 0.00 N ATOM 330 CA TYR A 175 3.397 -3.694 7.556 1.00 0.00 C ATOM 331 C TYR A 175 3.960 -3.456 8.959 1.00 0.00 C ATOM 332 O TYR A 175 3.210 -3.190 9.898 1.00 0.00 O ATOM 333 CB TYR A 175 2.599 -5.000 7.530 1.00 0.00 C ATOM 334 CG TYR A 175 1.253 -4.908 8.212 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.129 -4.472 7.521 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.104 -5.265 9.547 1.00 0.00 C ATOM 337 CE1 TYR A 175 -1.104 -4.394 8.140 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.126 -5.188 10.173 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.226 -4.752 9.466 1.00 0.00 C ATOM 340 OH TYR A 175 -2.452 -4.676 10.086 1.00 0.00 O ATOM 0 H TYR A 175 4.512 -2.885 5.976 1.00 0.00 H new ATOM 0 HA TYR A 175 2.737 -2.862 7.312 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.450 -5.303 6.494 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.186 -5.783 8.010 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.221 -4.189 6.483 1.00 0.00 H new ATOM 0 HD2 TYR A 175 1.963 -5.608 10.104 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.968 -4.054 7.588 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -0.225 -5.468 11.211 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.365 -4.965 11.018 1.00 0.00 H new ATOM 350 N PHE A 176 5.282 -3.545 9.098 1.00 0.00 N ATOM 351 CA PHE A 176 5.934 -3.331 10.382 1.00 0.00 C ATOM 352 C PHE A 176 6.465 -1.900 10.485 1.00 0.00 C ATOM 353 O PHE A 176 6.891 -1.462 11.552 1.00 0.00 O ATOM 354 CB PHE A 176 7.074 -4.345 10.563 1.00 0.00 C ATOM 355 CG PHE A 176 8.228 -3.840 11.387 1.00 0.00 C ATOM 356 CD1 PHE A 176 8.144 -3.798 12.770 1.00 0.00 C ATOM 357 CD2 PHE A 176 9.394 -3.407 10.776 1.00 0.00 C ATOM 358 CE1 PHE A 176 9.203 -3.333 13.527 1.00 0.00 C ATOM 359 CE2 PHE A 176 10.455 -2.942 11.529 1.00 0.00 C ATOM 360 CZ PHE A 176 10.360 -2.904 12.905 1.00 0.00 C ATOM 0 H PHE A 176 5.921 -3.764 8.334 1.00 0.00 H new ATOM 0 HA PHE A 176 5.203 -3.477 11.177 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.674 -5.244 11.032 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.445 -4.636 9.580 1.00 0.00 H new ATOM 0 HD1 PHE A 176 7.242 -4.132 13.261 1.00 0.00 H new ATOM 0 HD2 PHE A 176 9.474 -3.433 9.699 1.00 0.00 H new ATOM 0 HE1 PHE A 176 9.126 -3.305 14.604 1.00 0.00 H new ATOM 0 HE2 PHE A 176 11.359 -2.608 11.041 1.00 0.00 H new ATOM 0 HZ PHE A 176 11.188 -2.540 13.495 1.00 0.00 H new ATOM 370 N LEU A 177 6.437 -1.179 9.364 1.00 0.00 N ATOM 371 CA LEU A 177 6.916 0.198 9.324 1.00 0.00 C ATOM 372 C LEU A 177 6.268 1.043 10.428 1.00 0.00 C ATOM 373 O LEU A 177 6.960 1.737 11.171 1.00 0.00 O ATOM 374 CB LEU A 177 6.646 0.804 7.939 1.00 0.00 C ATOM 375 CG LEU A 177 6.256 2.285 7.928 1.00 0.00 C ATOM 376 CD1 LEU A 177 7.349 3.126 8.569 1.00 0.00 C ATOM 377 CD2 LEU A 177 5.977 2.752 6.507 1.00 0.00 C ATOM 0 H LEU A 177 6.087 -1.528 8.472 1.00 0.00 H new ATOM 0 HA LEU A 177 7.991 0.196 9.503 1.00 0.00 H new ATOM 0 HB2 LEU A 177 7.539 0.678 7.327 1.00 0.00 H new ATOM 0 HB3 LEU A 177 5.849 0.234 7.462 1.00 0.00 H new ATOM 0 HG LEU A 177 5.344 2.409 8.511 1.00 0.00 H new ATOM 0 HD11 LEU A 177 7.057 4.176 8.553 1.00 0.00 H new ATOM 0 HD12 LEU A 177 7.497 2.806 9.600 1.00 0.00 H new ATOM 0 HD13 LEU A 177 8.278 3.000 8.013 1.00 0.00 H new ATOM 0 HD21 LEU A 177 5.701 3.807 6.518 1.00 0.00 H new ATOM 0 HD22 LEU A 177 6.871 2.617 5.898 1.00 0.00 H new ATOM 0 HD23 LEU A 177 5.159 2.168 6.086 1.00 0.00 H new ATOM 389 N PRO A 178 4.929 1.000 10.547 1.00 0.00 N ATOM 390 CA PRO A 178 4.199 1.770 11.565 1.00 0.00 C ATOM 391 C PRO A 178 4.529 1.316 12.985 1.00 0.00 C ATOM 392 O PRO A 178 3.888 0.412 13.520 1.00 0.00 O ATOM 393 CB PRO A 178 2.723 1.496 11.246 1.00 0.00 C ATOM 394 CG PRO A 178 2.713 0.934 9.863 1.00 0.00 C ATOM 395 CD PRO A 178 4.017 0.211 9.705 1.00 0.00 C ATOM 0 HA PRO A 178 4.463 2.827 11.533 1.00 0.00 H new ATOM 0 HB2 PRO A 178 2.291 0.793 11.959 1.00 0.00 H new ATOM 0 HB3 PRO A 178 2.133 2.411 11.303 1.00 0.00 H new ATOM 0 HG2 PRO A 178 1.871 0.256 9.723 1.00 0.00 H new ATOM 0 HG3 PRO A 178 2.612 1.725 9.120 1.00 0.00 H new ATOM 0 HD2 PRO A 178 3.949 -0.824 10.041 1.00 0.00 H new ATOM 0 HD3 PRO A 178 4.344 0.188 8.665 1.00 0.00 H new ATOM 403 N LEU A 179 5.528 1.952 13.592 1.00 0.00 N ATOM 404 CA LEU A 179 5.935 1.612 14.954 1.00 0.00 C ATOM 405 C LEU A 179 5.016 2.276 15.973 1.00 0.00 C ATOM 406 O LEU A 179 4.217 1.610 16.633 1.00 0.00 O ATOM 407 CB LEU A 179 7.383 2.048 15.215 1.00 0.00 C ATOM 408 CG LEU A 179 8.461 1.342 14.381 1.00 0.00 C ATOM 409 CD1 LEU A 179 8.040 -0.078 14.022 1.00 0.00 C ATOM 410 CD2 LEU A 179 8.769 2.147 13.127 1.00 0.00 C ATOM 0 H LEU A 179 6.069 2.703 13.164 1.00 0.00 H new ATOM 0 HA LEU A 179 5.864 0.529 15.060 1.00 0.00 H new ATOM 0 HB2 LEU A 179 7.456 3.120 15.034 1.00 0.00 H new ATOM 0 HB3 LEU A 179 7.605 1.887 16.270 1.00 0.00 H new ATOM 0 HG LEU A 179 9.367 1.275 14.984 1.00 0.00 H new ATOM 0 HD11 LEU A 179 8.824 -0.552 13.431 1.00 0.00 H new ATOM 0 HD12 LEU A 179 7.877 -0.651 14.935 1.00 0.00 H new ATOM 0 HD13 LEU A 179 7.117 -0.048 13.443 1.00 0.00 H new ATOM 0 HD21 LEU A 179 9.535 1.635 12.545 1.00 0.00 H new ATOM 0 HD22 LEU A 179 7.864 2.247 12.528 1.00 0.00 H new ATOM 0 HD23 LEU A 179 9.129 3.137 13.409 1.00 0.00 H new ATOM 422 N ARG A 180 5.137 3.593 16.096 1.00 0.00 N ATOM 423 CA ARG A 180 4.321 4.355 17.035 1.00 0.00 C ATOM 424 C ARG A 180 2.984 4.728 16.405 1.00 0.00 C ATOM 425 O ARG A 180 2.281 5.614 16.893 1.00 0.00 O ATOM 426 CB ARG A 180 5.059 5.621 17.477 1.00 0.00 C ATOM 427 CG ARG A 180 6.526 5.386 17.807 1.00 0.00 C ATOM 428 CD ARG A 180 7.443 6.202 16.909 1.00 0.00 C ATOM 429 NE ARG A 180 7.222 5.917 15.492 1.00 0.00 N ATOM 430 CZ ARG A 180 6.511 6.692 14.674 1.00 0.00 C ATOM 431 NH1 ARG A 180 5.939 7.805 15.120 1.00 0.00 N ATOM 432 NH2 ARG A 180 6.368 6.351 13.400 1.00 0.00 N ATOM 0 H ARG A 180 5.794 4.157 15.556 1.00 0.00 H new ATOM 0 HA ARG A 180 4.134 3.730 17.908 1.00 0.00 H new ATOM 0 HB2 ARG A 180 4.988 6.368 16.686 1.00 0.00 H new ATOM 0 HB3 ARG A 180 4.560 6.036 18.353 1.00 0.00 H new ATOM 0 HG2 ARG A 180 6.711 5.647 18.849 1.00 0.00 H new ATOM 0 HG3 ARG A 180 6.758 4.327 17.698 1.00 0.00 H new ATOM 0 HD2 ARG A 180 7.280 7.264 17.094 1.00 0.00 H new ATOM 0 HD3 ARG A 180 8.481 5.990 17.163 1.00 0.00 H new ATOM 0 HE ARG A 180 7.639 5.070 15.105 1.00 0.00 H new ATOM 0 HH11 ARG A 180 6.042 8.074 16.098 1.00 0.00 H new ATOM 0 HH12 ARG A 180 5.397 8.390 14.484 1.00 0.00 H new ATOM 0 HH21 ARG A 180 6.802 5.497 13.049 1.00 0.00 H new ATOM 0 HH22 ARG A 180 5.824 6.943 12.772 1.00 0.00 H new HETATM 446 N HSL A 181 2.644 4.009 15.275 1.00 0.00 N HETATM 447 CA HSL A 181 1.410 4.237 14.553 1.00 0.00 C HETATM 448 C HSL A 181 0.514 3.007 14.534 1.00 0.00 C HETATM 449 O HSL A 181 0.325 2.223 15.434 1.00 0.00 O HETATM 450 CB HSL A 181 1.603 4.537 13.077 1.00 0.00 C HETATM 451 CG HSL A 181 0.336 3.954 12.471 1.00 0.00 C HETATM 452 OD HSL A 181 -0.061 2.910 13.324 1.00 0.00 O HETATM 0 HG3 HSL A 181 -0.444 4.712 12.394 1.00 0.00 H new HETATM 0 HG2 HSL A 181 0.521 3.584 11.463 1.00 0.00 H new HETATM 0 HB3 HSL A 181 1.693 5.606 12.886 1.00 0.00 H new HETATM 0 HB2 HSL A 181 2.501 4.065 12.678 1.00 0.00 H new HETATM 0 HA HSL A 181 0.980 5.083 15.088 1.00 0.00 H new TER 459 HSL A 181