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 180:sc= 0 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 3.180 -0.344 -14.592 1.00 0.00 N ATOM 2 CA PHE A 155 2.016 -0.463 -13.676 1.00 0.00 C ATOM 3 C PHE A 155 0.784 0.226 -14.255 1.00 0.00 C ATOM 4 O PHE A 155 0.767 0.607 -15.426 1.00 0.00 O ATOM 5 CB PHE A 155 2.391 0.163 -12.333 1.00 0.00 C ATOM 6 CG PHE A 155 1.891 -0.613 -11.149 1.00 0.00 C ATOM 7 CD1 PHE A 155 2.067 -1.986 -11.080 1.00 0.00 C ATOM 8 CD2 PHE A 155 1.246 0.030 -10.105 1.00 0.00 C ATOM 9 CE1 PHE A 155 1.607 -2.703 -9.991 1.00 0.00 C ATOM 10 CE2 PHE A 155 0.784 -0.682 -9.014 1.00 0.00 C ATOM 11 CZ PHE A 155 0.965 -2.051 -8.957 1.00 0.00 C ATOM 0 HA PHE A 155 1.768 -1.516 -13.545 1.00 0.00 H new ATOM 0 HB2 PHE A 155 3.476 0.246 -12.271 1.00 0.00 H new ATOM 0 HB3 PHE A 155 1.990 1.176 -12.289 1.00 0.00 H new ATOM 0 HD1 PHE A 155 2.569 -2.501 -11.886 1.00 0.00 H new ATOM 0 HD2 PHE A 155 1.103 1.100 -10.144 1.00 0.00 H new ATOM 0 HE1 PHE A 155 1.750 -3.773 -9.949 1.00 0.00 H new ATOM 0 HE2 PHE A 155 0.282 -0.169 -8.207 1.00 0.00 H new ATOM 0 HZ PHE A 155 0.605 -2.610 -8.106 1.00 0.00 H new ATOM 23 N LEU A 156 -0.245 0.383 -13.429 1.00 0.00 N ATOM 24 CA LEU A 156 -1.478 1.025 -13.860 1.00 0.00 C ATOM 25 C LEU A 156 -2.357 1.385 -12.663 1.00 0.00 C ATOM 26 O LEU A 156 -1.882 1.421 -11.529 1.00 0.00 O ATOM 27 CB LEU A 156 -2.238 0.112 -14.825 1.00 0.00 C ATOM 28 CG LEU A 156 -2.892 -1.115 -14.185 1.00 0.00 C ATOM 29 CD1 LEU A 156 -4.310 -1.300 -14.701 1.00 0.00 C ATOM 30 CD2 LEU A 156 -2.060 -2.361 -14.447 1.00 0.00 C ATOM 0 H LEU A 156 -0.248 0.074 -12.457 1.00 0.00 H new ATOM 0 HA LEU A 156 -1.219 1.949 -14.377 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -3.011 0.698 -15.321 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -1.549 -0.226 -15.599 1.00 0.00 H new ATOM 0 HG LEU A 156 -2.940 -0.954 -13.108 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -4.756 -2.178 -14.233 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -4.903 -0.418 -14.458 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -4.289 -1.437 -15.782 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -2.540 -3.223 -13.985 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -1.978 -2.524 -15.522 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -1.065 -2.230 -14.023 1.00 0.00 H new ATOM 42 N GLN A 157 -3.637 1.651 -12.928 1.00 0.00 N ATOM 43 CA GLN A 157 -4.595 2.013 -11.880 1.00 0.00 C ATOM 44 C GLN A 157 -4.501 3.496 -11.544 1.00 0.00 C ATOM 45 O GLN A 157 -4.216 3.875 -10.408 1.00 0.00 O ATOM 46 CB GLN A 157 -4.384 1.162 -10.620 1.00 0.00 C ATOM 47 CG GLN A 157 -5.671 0.587 -10.053 1.00 0.00 C ATOM 48 CD GLN A 157 -6.242 1.432 -8.930 1.00 0.00 C ATOM 49 OE1 GLN A 157 -7.093 2.292 -9.154 1.00 0.00 O ATOM 50 NE2 GLN A 157 -5.772 1.191 -7.711 1.00 0.00 N ATOM 0 H GLN A 157 -4.037 1.622 -13.866 1.00 0.00 H new ATOM 0 HA GLN A 157 -5.596 1.811 -12.263 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -3.702 0.344 -10.854 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -3.901 1.772 -9.857 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -6.409 0.502 -10.851 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -5.483 -0.421 -9.684 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -5.066 0.468 -7.570 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -6.117 1.729 -6.916 1.00 0.00 H new ATOM 59 N SER A 158 -4.746 4.333 -12.545 1.00 0.00 N ATOM 60 CA SER A 158 -4.695 5.776 -12.368 1.00 0.00 C ATOM 61 C SER A 158 -3.297 6.219 -11.951 1.00 0.00 C ATOM 62 O SER A 158 -3.134 7.025 -11.035 1.00 0.00 O ATOM 63 CB SER A 158 -5.725 6.221 -11.327 1.00 0.00 C ATOM 64 OG SER A 158 -6.960 6.547 -11.942 1.00 0.00 O ATOM 0 H SER A 158 -4.983 4.034 -13.491 1.00 0.00 H new ATOM 0 HA SER A 158 -4.934 6.247 -13.322 1.00 0.00 H new ATOM 0 HB2 SER A 158 -5.877 5.426 -10.597 1.00 0.00 H new ATOM 0 HB3 SER A 158 -5.346 7.086 -10.782 1.00 0.00 H new ATOM 0 HG SER A 158 -7.603 6.827 -11.257 1.00 0.00 H new ATOM 70 N ASP A 159 -2.290 5.687 -12.639 1.00 0.00 N ATOM 71 CA ASP A 159 -0.894 6.021 -12.359 1.00 0.00 C ATOM 72 C ASP A 159 -0.378 5.316 -11.105 1.00 0.00 C ATOM 73 O ASP A 159 0.655 4.649 -11.149 1.00 0.00 O ATOM 74 CB ASP A 159 -0.722 7.536 -12.210 1.00 0.00 C ATOM 75 CG ASP A 159 0.458 8.064 -13.002 1.00 0.00 C ATOM 76 OD1 ASP A 159 0.295 8.319 -14.214 1.00 0.00 O ATOM 77 OD2 ASP A 159 1.547 8.221 -12.410 1.00 0.00 O ATOM 0 H ASP A 159 -2.415 5.019 -13.399 1.00 0.00 H new ATOM 0 HA ASP A 159 -0.305 5.672 -13.207 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -1.632 8.037 -12.541 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -0.588 7.782 -11.157 1.00 0.00 H new ATOM 82 N VAL A 160 -1.089 5.475 -9.989 1.00 0.00 N ATOM 83 CA VAL A 160 -0.688 4.858 -8.721 1.00 0.00 C ATOM 84 C VAL A 160 0.565 5.528 -8.147 1.00 0.00 C ATOM 85 O VAL A 160 0.572 5.977 -7.001 1.00 0.00 O ATOM 86 CB VAL A 160 -0.439 3.338 -8.876 1.00 0.00 C ATOM 87 CG1 VAL A 160 0.256 2.765 -7.647 1.00 0.00 C ATOM 88 CG2 VAL A 160 -1.750 2.615 -9.129 1.00 0.00 C ATOM 0 H VAL A 160 -1.946 6.026 -9.935 1.00 0.00 H new ATOM 0 HA VAL A 160 -1.516 5.003 -8.027 1.00 0.00 H new ATOM 0 HB VAL A 160 0.218 3.188 -9.732 1.00 0.00 H new ATOM 0 HG11 VAL A 160 0.417 1.696 -7.786 1.00 0.00 H new ATOM 0 HG12 VAL A 160 1.216 3.262 -7.507 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -0.368 2.927 -6.768 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -1.562 1.547 -9.236 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -2.425 2.782 -8.290 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -2.206 2.997 -10.043 1.00 0.00 H new ATOM 98 N PHE A 161 1.621 5.591 -8.956 1.00 0.00 N ATOM 99 CA PHE A 161 2.883 6.203 -8.546 1.00 0.00 C ATOM 100 C PHE A 161 2.776 7.726 -8.483 1.00 0.00 C ATOM 101 O PHE A 161 3.763 8.415 -8.230 1.00 0.00 O ATOM 102 CB PHE A 161 4.004 5.796 -9.505 1.00 0.00 C ATOM 103 CG PHE A 161 5.151 5.102 -8.825 1.00 0.00 C ATOM 104 CD1 PHE A 161 6.115 5.831 -8.148 1.00 0.00 C ATOM 105 CD2 PHE A 161 5.262 3.722 -8.862 1.00 0.00 C ATOM 106 CE1 PHE A 161 7.169 5.195 -7.520 1.00 0.00 C ATOM 107 CE2 PHE A 161 6.315 3.080 -8.237 1.00 0.00 C ATOM 108 CZ PHE A 161 7.270 3.817 -7.565 1.00 0.00 C ATOM 0 H PHE A 161 1.627 5.222 -9.907 1.00 0.00 H new ATOM 0 HA PHE A 161 3.116 5.842 -7.544 1.00 0.00 H new ATOM 0 HB2 PHE A 161 3.595 5.138 -10.272 1.00 0.00 H new ATOM 0 HB3 PHE A 161 4.377 6.685 -10.013 1.00 0.00 H new ATOM 0 HD1 PHE A 161 6.042 6.908 -8.111 1.00 0.00 H new ATOM 0 HD2 PHE A 161 4.517 3.141 -9.385 1.00 0.00 H new ATOM 0 HE1 PHE A 161 7.914 5.774 -6.994 1.00 0.00 H new ATOM 0 HE2 PHE A 161 6.391 2.003 -8.274 1.00 0.00 H new ATOM 0 HZ PHE A 161 8.094 3.318 -7.076 1.00 0.00 H new ATOM 118 N PHE A 162 1.574 8.245 -8.712 1.00 0.00 N ATOM 119 CA PHE A 162 1.342 9.681 -8.677 1.00 0.00 C ATOM 120 C PHE A 162 -0.148 9.991 -8.566 1.00 0.00 C ATOM 121 O PHE A 162 -0.566 11.133 -8.754 1.00 0.00 O ATOM 122 CB PHE A 162 1.921 10.350 -9.924 1.00 0.00 C ATOM 123 CG PHE A 162 3.303 10.905 -9.719 1.00 0.00 C ATOM 124 CD1 PHE A 162 3.547 11.840 -8.726 1.00 0.00 C ATOM 125 CD2 PHE A 162 4.356 10.493 -10.519 1.00 0.00 C ATOM 126 CE1 PHE A 162 4.815 12.354 -8.534 1.00 0.00 C ATOM 127 CE2 PHE A 162 5.627 11.002 -10.333 1.00 0.00 C ATOM 128 CZ PHE A 162 5.856 11.934 -9.339 1.00 0.00 C ATOM 0 H PHE A 162 0.745 7.690 -8.924 1.00 0.00 H new ATOM 0 HA PHE A 162 1.846 10.079 -7.796 1.00 0.00 H new ATOM 0 HB2 PHE A 162 1.946 9.625 -10.737 1.00 0.00 H new ATOM 0 HB3 PHE A 162 1.257 11.156 -10.236 1.00 0.00 H new ATOM 0 HD1 PHE A 162 2.736 12.171 -8.094 1.00 0.00 H new ATOM 0 HD2 PHE A 162 4.181 9.765 -11.298 1.00 0.00 H new ATOM 0 HE1 PHE A 162 4.992 13.082 -7.756 1.00 0.00 H new ATOM 0 HE2 PHE A 162 6.440 10.672 -10.963 1.00 0.00 H new ATOM 0 HZ PHE A 162 6.848 12.334 -9.192 1.00 0.00 H new ATOM 138 N LEU A 163 -0.944 8.978 -8.222 1.00 0.00 N ATOM 139 CA LEU A 163 -2.372 9.166 -8.047 1.00 0.00 C ATOM 140 C LEU A 163 -2.599 10.041 -6.829 1.00 0.00 C ATOM 141 O LEU A 163 -3.546 10.826 -6.766 1.00 0.00 O ATOM 142 CB LEU A 163 -3.060 7.816 -7.862 1.00 0.00 C ATOM 143 CG LEU A 163 -4.484 7.741 -8.399 1.00 0.00 C ATOM 144 CD1 LEU A 163 -4.950 6.297 -8.464 1.00 0.00 C ATOM 145 CD2 LEU A 163 -5.419 8.570 -7.535 1.00 0.00 C ATOM 0 H LEU A 163 -0.619 8.025 -8.061 1.00 0.00 H new ATOM 0 HA LEU A 163 -2.794 9.646 -8.930 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -2.461 7.049 -8.354 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -3.075 7.575 -6.799 1.00 0.00 H new ATOM 0 HG LEU A 163 -4.498 8.150 -9.409 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -5.969 6.260 -8.850 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -4.292 5.732 -9.124 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -4.924 5.861 -7.465 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -6.432 8.507 -7.931 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -5.404 8.189 -6.514 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -5.092 9.610 -7.539 1.00 0.00 H new ATOM 157 N PHE A 164 -1.692 9.901 -5.867 1.00 0.00 N ATOM 158 CA PHE A 164 -1.739 10.679 -4.633 1.00 0.00 C ATOM 159 C PHE A 164 -2.944 10.322 -3.766 1.00 0.00 C ATOM 160 O PHE A 164 -3.210 10.989 -2.766 1.00 0.00 O ATOM 161 CB PHE A 164 -1.754 12.173 -4.957 1.00 0.00 C ATOM 162 CG PHE A 164 -1.287 13.038 -3.822 1.00 0.00 C ATOM 163 CD1 PHE A 164 0.044 13.039 -3.436 1.00 0.00 C ATOM 164 CD2 PHE A 164 -2.179 13.849 -3.140 1.00 0.00 C ATOM 165 CE1 PHE A 164 0.476 13.835 -2.393 1.00 0.00 C ATOM 166 CE2 PHE A 164 -1.753 14.646 -2.094 1.00 0.00 C ATOM 167 CZ PHE A 164 -0.423 14.640 -1.720 1.00 0.00 C ATOM 0 H PHE A 164 -0.909 9.250 -5.920 1.00 0.00 H new ATOM 0 HA PHE A 164 -0.844 10.433 -4.062 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -1.121 12.354 -5.826 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -2.767 12.466 -5.234 1.00 0.00 H new ATOM 0 HD1 PHE A 164 0.751 12.410 -3.956 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -3.220 13.859 -3.429 1.00 0.00 H new ATOM 0 HE1 PHE A 164 1.516 13.828 -2.104 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -2.459 15.273 -1.570 1.00 0.00 H new ATOM 0 HZ PHE A 164 -0.087 15.263 -0.904 1.00 0.00 H new ATOM 177 N LEU A 165 -3.667 9.266 -4.131 1.00 0.00 N ATOM 178 CA LEU A 165 -4.823 8.846 -3.349 1.00 0.00 C ATOM 179 C LEU A 165 -4.385 8.359 -1.984 1.00 0.00 C ATOM 180 O LEU A 165 -4.780 8.906 -0.954 1.00 0.00 O ATOM 181 CB LEU A 165 -5.587 7.720 -4.044 1.00 0.00 C ATOM 182 CG LEU A 165 -6.994 8.082 -4.535 1.00 0.00 C ATOM 183 CD1 LEU A 165 -7.990 8.022 -3.387 1.00 0.00 C ATOM 184 CD2 LEU A 165 -7.007 9.461 -5.184 1.00 0.00 C ATOM 0 H LEU A 165 -3.475 8.693 -4.953 1.00 0.00 H new ATOM 0 HA LEU A 165 -5.477 9.712 -3.248 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -5.000 7.379 -4.897 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -5.667 6.879 -3.355 1.00 0.00 H new ATOM 0 HG LEU A 165 -7.289 7.352 -5.288 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -8.983 8.282 -3.753 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -8.008 7.014 -2.973 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -7.694 8.728 -2.611 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -8.016 9.694 -5.524 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -6.687 10.208 -4.458 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -6.327 9.469 -6.036 1.00 0.00 H new ATOM 196 N LEU A 166 -3.586 7.302 -1.987 1.00 0.00 N ATOM 197 CA LEU A 166 -3.116 6.711 -0.754 1.00 0.00 C ATOM 198 C LEU A 166 -1.881 5.838 -0.994 1.00 0.00 C ATOM 199 O LEU A 166 -1.741 4.776 -0.398 1.00 0.00 O ATOM 200 CB LEU A 166 -4.285 5.919 -0.137 1.00 0.00 C ATOM 201 CG LEU A 166 -4.439 4.435 -0.530 1.00 0.00 C ATOM 202 CD1 LEU A 166 -3.950 4.165 -1.949 1.00 0.00 C ATOM 203 CD2 LEU A 166 -3.731 3.532 0.472 1.00 0.00 C ATOM 0 H LEU A 166 -3.252 6.840 -2.833 1.00 0.00 H new ATOM 0 HA LEU A 166 -2.798 7.485 -0.056 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -4.187 5.969 0.947 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -5.211 6.432 -0.398 1.00 0.00 H new ATOM 0 HG LEU A 166 -5.504 4.204 -0.508 1.00 0.00 H new ATOM 0 HD11 LEU A 166 -4.077 3.108 -2.183 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -4.527 4.764 -2.653 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -2.895 4.429 -2.027 1.00 0.00 H new ATOM 0 HD21 LEU A 166 -3.854 2.491 0.174 1.00 0.00 H new ATOM 0 HD22 LEU A 166 -2.670 3.779 0.498 1.00 0.00 H new ATOM 0 HD23 LEU A 166 -4.162 3.679 1.462 1.00 0.00 H new ATOM 215 N PRO A 167 -0.951 6.280 -1.868 1.00 0.00 N ATOM 216 CA PRO A 167 0.261 5.521 -2.173 1.00 0.00 C ATOM 217 C PRO A 167 1.008 5.078 -0.923 1.00 0.00 C ATOM 218 O PRO A 167 1.719 5.863 -0.297 1.00 0.00 O ATOM 219 CB PRO A 167 1.123 6.483 -2.993 1.00 0.00 C ATOM 220 CG PRO A 167 0.457 7.817 -2.883 1.00 0.00 C ATOM 221 CD PRO A 167 -0.995 7.541 -2.620 1.00 0.00 C ATOM 0 HA PRO A 167 0.019 4.600 -2.704 1.00 0.00 H new ATOM 0 HB2 PRO A 167 2.142 6.521 -2.608 1.00 0.00 H new ATOM 0 HB3 PRO A 167 1.187 6.162 -4.033 1.00 0.00 H new ATOM 0 HG2 PRO A 167 0.894 8.405 -2.075 1.00 0.00 H new ATOM 0 HG3 PRO A 167 0.584 8.392 -3.800 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -1.462 8.340 -2.044 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -1.563 7.442 -3.545 1.00 0.00 H new ATOM 229 N PRO A 168 0.853 3.803 -0.550 1.00 0.00 N ATOM 230 CA PRO A 168 1.513 3.234 0.627 1.00 0.00 C ATOM 231 C PRO A 168 3.011 2.993 0.396 1.00 0.00 C ATOM 232 O PRO A 168 3.816 3.912 0.531 1.00 0.00 O ATOM 233 CB PRO A 168 0.756 1.921 0.830 1.00 0.00 C ATOM 234 CG PRO A 168 0.344 1.530 -0.549 1.00 0.00 C ATOM 235 CD PRO A 168 0.020 2.809 -1.256 1.00 0.00 C ATOM 0 HA PRO A 168 1.481 3.895 1.493 1.00 0.00 H new ATOM 0 HB2 PRO A 168 1.389 1.161 1.289 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -0.107 2.054 1.483 1.00 0.00 H new ATOM 0 HG2 PRO A 168 1.144 0.993 -1.059 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -0.520 0.866 -0.525 1.00 0.00 H new ATOM 0 HD2 PRO A 168 0.267 2.757 -2.316 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -1.041 3.050 -1.187 1.00 0.00 H new ATOM 243 N ILE A 169 3.382 1.753 0.052 1.00 0.00 N ATOM 244 CA ILE A 169 4.777 1.386 -0.193 1.00 0.00 C ATOM 245 C ILE A 169 5.512 1.091 1.117 1.00 0.00 C ATOM 246 O ILE A 169 6.319 0.167 1.187 1.00 0.00 O ATOM 247 CB ILE A 169 5.527 2.478 -1.006 1.00 0.00 C ATOM 248 CG1 ILE A 169 6.281 1.842 -2.176 1.00 0.00 C ATOM 249 CG2 ILE A 169 6.485 3.275 -0.131 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.273 2.688 -3.431 1.00 0.00 C ATOM 0 H ILE A 169 2.725 0.981 -0.063 1.00 0.00 H new ATOM 0 HA ILE A 169 4.766 0.475 -0.792 1.00 0.00 H new ATOM 0 HB ILE A 169 4.781 3.172 -1.395 1.00 0.00 H new ATOM 0 HG12 ILE A 169 7.313 1.660 -1.877 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.838 0.871 -2.399 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.990 4.028 -0.736 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.927 3.765 0.667 1.00 0.00 H new ATOM 0 HG23 ILE A 169 7.225 2.603 0.304 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.826 2.176 -4.219 1.00 0.00 H new ATOM 0 HD12 ILE A 169 5.245 2.849 -3.755 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.743 3.650 -3.225 1.00 0.00 H new ATOM 262 N ILE A 170 5.221 1.877 2.147 1.00 0.00 N ATOM 263 CA ILE A 170 5.837 1.704 3.460 1.00 0.00 C ATOM 264 C ILE A 170 5.047 0.712 4.308 1.00 0.00 C ATOM 265 O ILE A 170 5.520 -0.383 4.611 1.00 0.00 O ATOM 266 CB ILE A 170 5.943 3.042 4.220 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.327 4.170 3.263 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.959 2.929 5.348 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.136 4.912 2.693 1.00 0.00 C ATOM 0 H ILE A 170 4.555 2.648 2.098 1.00 0.00 H new ATOM 0 HA ILE A 170 6.841 1.317 3.287 1.00 0.00 H new ATOM 0 HB ILE A 170 4.970 3.275 4.653 1.00 0.00 H new ATOM 0 HG12 ILE A 170 6.969 4.878 3.788 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.913 3.756 2.443 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.024 3.880 5.876 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.646 2.149 6.042 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.935 2.676 4.934 1.00 0.00 H new ATOM 0 HD11 ILE A 170 5.484 5.698 2.023 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.505 4.217 2.140 1.00 0.00 H new ATOM 0 HD13 ILE A 170 4.561 5.356 3.506 1.00 0.00 H new ATOM 281 N LEU A 171 3.837 1.112 4.690 1.00 0.00 N ATOM 282 CA LEU A 171 2.970 0.269 5.503 1.00 0.00 C ATOM 283 C LEU A 171 2.510 -0.944 4.698 1.00 0.00 C ATOM 284 O LEU A 171 2.467 -2.063 5.208 1.00 0.00 O ATOM 285 CB LEU A 171 1.772 1.087 6.016 1.00 0.00 C ATOM 286 CG LEU A 171 0.377 0.518 5.723 1.00 0.00 C ATOM 287 CD1 LEU A 171 -0.624 1.013 6.756 1.00 0.00 C ATOM 288 CD2 LEU A 171 -0.071 0.899 4.319 1.00 0.00 C ATOM 0 H LEU A 171 3.435 2.018 4.448 1.00 0.00 H new ATOM 0 HA LEU A 171 3.527 -0.094 6.367 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.874 1.201 7.095 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.831 2.086 5.583 1.00 0.00 H new ATOM 0 HG LEU A 171 0.427 -0.569 5.783 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -1.609 0.601 6.535 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.311 0.692 7.749 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -0.671 2.102 6.725 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -1.062 0.487 4.129 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.106 1.985 4.230 1.00 0.00 H new ATOM 0 HD23 LEU A 171 0.634 0.498 3.591 1.00 0.00 H new ATOM 300 N ASP A 172 2.180 -0.711 3.433 1.00 0.00 N ATOM 301 CA ASP A 172 1.738 -1.781 2.551 1.00 0.00 C ATOM 302 C ASP A 172 2.909 -2.682 2.166 1.00 0.00 C ATOM 303 O ASP A 172 2.717 -3.737 1.561 1.00 0.00 O ATOM 304 CB ASP A 172 1.085 -1.208 1.293 1.00 0.00 C ATOM 305 CG ASP A 172 0.373 -2.269 0.477 1.00 0.00 C ATOM 306 OD1 ASP A 172 0.042 -3.331 1.045 1.00 0.00 O ATOM 307 OD2 ASP A 172 0.145 -2.039 -0.729 1.00 0.00 O ATOM 0 H ASP A 172 2.211 0.210 2.996 1.00 0.00 H new ATOM 0 HA ASP A 172 1.000 -2.377 3.089 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.373 -0.433 1.577 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.847 -0.730 0.677 1.00 0.00 H new ATOM 312 N ALA A 173 4.122 -2.265 2.526 1.00 0.00 N ATOM 313 CA ALA A 173 5.309 -3.045 2.220 1.00 0.00 C ATOM 314 C ALA A 173 5.402 -4.242 3.158 1.00 0.00 C ATOM 315 O ALA A 173 5.313 -5.393 2.733 1.00 0.00 O ATOM 316 CB ALA A 173 6.560 -2.187 2.334 1.00 0.00 C ATOM 0 H ALA A 173 4.303 -1.395 3.027 1.00 0.00 H new ATOM 0 HA ALA A 173 5.233 -3.404 1.194 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.437 -2.790 2.101 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.495 -1.355 1.633 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.645 -1.801 3.350 1.00 0.00 H new ATOM 322 N GLY A 174 5.568 -3.950 4.443 1.00 0.00 N ATOM 323 CA GLY A 174 5.656 -4.996 5.443 1.00 0.00 C ATOM 324 C GLY A 174 4.640 -4.810 6.558 1.00 0.00 C ATOM 325 O GLY A 174 4.352 -5.744 7.305 1.00 0.00 O ATOM 0 H GLY A 174 5.643 -3.002 4.811 1.00 0.00 H new ATOM 0 HA2 GLY A 174 5.499 -5.965 4.968 1.00 0.00 H new ATOM 0 HA3 GLY A 174 6.660 -5.008 5.867 1.00 0.00 H new ATOM 329 N TYR A 175 4.099 -3.594 6.670 1.00 0.00 N ATOM 330 CA TYR A 175 3.109 -3.265 7.698 1.00 0.00 C ATOM 331 C TYR A 175 3.763 -3.048 9.063 1.00 0.00 C ATOM 332 O TYR A 175 3.180 -2.409 9.940 1.00 0.00 O ATOM 333 CB TYR A 175 2.042 -4.363 7.797 1.00 0.00 C ATOM 334 CG TYR A 175 0.768 -3.936 8.504 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.571 -2.621 8.919 1.00 0.00 C ATOM 336 CD2 TYR A 175 -0.242 -4.858 8.756 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.591 -2.242 9.562 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.406 -4.484 9.398 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.576 -3.177 9.800 1.00 0.00 C ATOM 340 OH TYR A 175 -2.736 -2.802 10.439 1.00 0.00 O ATOM 0 H TYR A 175 4.333 -2.815 6.055 1.00 0.00 H new ATOM 0 HA TYR A 175 2.632 -2.332 7.399 1.00 0.00 H new ATOM 0 HB2 TYR A 175 1.790 -4.700 6.791 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.466 -5.219 8.323 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.340 -1.885 8.735 1.00 0.00 H new ATOM 0 HD2 TYR A 175 -0.114 -5.884 8.444 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -0.728 -1.218 9.877 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -2.180 -5.213 9.584 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.327 -3.579 10.528 1.00 0.00 H new ATOM 350 N PHE A 176 4.973 -3.570 9.241 1.00 0.00 N ATOM 351 CA PHE A 176 5.690 -3.412 10.498 1.00 0.00 C ATOM 352 C PHE A 176 6.696 -2.269 10.401 1.00 0.00 C ATOM 353 O PHE A 176 7.658 -2.205 11.167 1.00 0.00 O ATOM 354 CB PHE A 176 6.405 -4.712 10.868 1.00 0.00 C ATOM 355 CG PHE A 176 5.490 -5.747 11.459 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.374 -6.181 10.763 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.745 -6.282 12.711 1.00 0.00 C ATOM 358 CE1 PHE A 176 3.528 -7.130 11.305 1.00 0.00 C ATOM 359 CE2 PHE A 176 4.904 -7.233 13.258 1.00 0.00 C ATOM 360 CZ PHE A 176 3.794 -7.656 12.554 1.00 0.00 C ATOM 0 H PHE A 176 5.475 -4.104 8.532 1.00 0.00 H new ATOM 0 HA PHE A 176 4.967 -3.173 11.278 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.880 -5.123 9.977 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.200 -4.491 11.580 1.00 0.00 H new ATOM 0 HD1 PHE A 176 4.162 -5.773 9.786 1.00 0.00 H new ATOM 0 HD2 PHE A 176 6.611 -5.952 13.266 1.00 0.00 H new ATOM 0 HE1 PHE A 176 2.660 -7.460 10.753 1.00 0.00 H new ATOM 0 HE2 PHE A 176 5.115 -7.644 14.234 1.00 0.00 H new ATOM 0 HZ PHE A 176 3.134 -8.398 12.980 1.00 0.00 H new ATOM 370 N LEU A 177 6.464 -1.369 9.449 1.00 0.00 N ATOM 371 CA LEU A 177 7.341 -0.225 9.241 1.00 0.00 C ATOM 372 C LEU A 177 6.969 0.928 10.174 1.00 0.00 C ATOM 373 O LEU A 177 7.838 1.508 10.826 1.00 0.00 O ATOM 374 CB LEU A 177 7.278 0.228 7.783 1.00 0.00 C ATOM 375 CG LEU A 177 8.306 -0.426 6.863 1.00 0.00 C ATOM 376 CD1 LEU A 177 9.690 0.156 7.108 1.00 0.00 C ATOM 377 CD2 LEU A 177 8.317 -1.936 7.060 1.00 0.00 C ATOM 0 H LEU A 177 5.672 -1.412 8.808 1.00 0.00 H new ATOM 0 HA LEU A 177 8.362 -0.530 9.473 1.00 0.00 H new ATOM 0 HB2 LEU A 177 6.281 0.020 7.396 1.00 0.00 H new ATOM 0 HB3 LEU A 177 7.415 1.309 7.747 1.00 0.00 H new ATOM 0 HG LEU A 177 8.024 -0.217 5.831 1.00 0.00 H new ATOM 0 HD11 LEU A 177 10.409 -0.323 6.443 1.00 0.00 H new ATOM 0 HD12 LEU A 177 9.673 1.228 6.913 1.00 0.00 H new ATOM 0 HD13 LEU A 177 9.981 -0.020 8.144 1.00 0.00 H new ATOM 0 HD21 LEU A 177 9.056 -2.384 6.396 1.00 0.00 H new ATOM 0 HD22 LEU A 177 8.572 -2.166 8.094 1.00 0.00 H new ATOM 0 HD23 LEU A 177 7.331 -2.340 6.831 1.00 0.00 H new ATOM 389 N PRO A 178 5.669 1.277 10.251 1.00 0.00 N ATOM 390 CA PRO A 178 5.188 2.367 11.111 1.00 0.00 C ATOM 391 C PRO A 178 5.422 2.083 12.595 1.00 0.00 C ATOM 392 O PRO A 178 4.477 1.857 13.350 1.00 0.00 O ATOM 393 CB PRO A 178 3.683 2.431 10.811 1.00 0.00 C ATOM 394 CG PRO A 178 3.513 1.715 9.517 1.00 0.00 C ATOM 395 CD PRO A 178 4.566 0.648 9.508 1.00 0.00 C ATOM 0 HA PRO A 178 5.714 3.300 10.911 1.00 0.00 H new ATOM 0 HB2 PRO A 178 3.103 1.957 11.603 1.00 0.00 H new ATOM 0 HB3 PRO A 178 3.339 3.463 10.738 1.00 0.00 H new ATOM 0 HG2 PRO A 178 2.516 1.283 9.436 1.00 0.00 H new ATOM 0 HG3 PRO A 178 3.636 2.394 8.674 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.221 -0.266 9.992 1.00 0.00 H new ATOM 0 HD3 PRO A 178 4.862 0.379 8.494 1.00 0.00 H new ATOM 403 N LEU A 179 6.686 2.100 13.005 1.00 0.00 N ATOM 404 CA LEU A 179 7.040 1.848 14.397 1.00 0.00 C ATOM 405 C LEU A 179 7.034 3.145 15.199 1.00 0.00 C ATOM 406 O LEU A 179 6.189 3.344 16.072 1.00 0.00 O ATOM 407 CB LEU A 179 8.416 1.183 14.484 1.00 0.00 C ATOM 408 CG LEU A 179 8.525 0.055 15.515 1.00 0.00 C ATOM 409 CD1 LEU A 179 8.789 -1.277 14.829 1.00 0.00 C ATOM 410 CD2 LEU A 179 9.620 0.360 16.528 1.00 0.00 C ATOM 0 H LEU A 179 7.481 2.285 12.394 1.00 0.00 H new ATOM 0 HA LEU A 179 6.295 1.175 14.822 1.00 0.00 H new ATOM 0 HB2 LEU A 179 8.673 0.784 13.503 1.00 0.00 H new ATOM 0 HB3 LEU A 179 9.157 1.946 14.722 1.00 0.00 H new ATOM 0 HG LEU A 179 7.575 -0.016 16.045 1.00 0.00 H new ATOM 0 HD11 LEU A 179 8.863 -2.064 15.579 1.00 0.00 H new ATOM 0 HD12 LEU A 179 7.971 -1.503 14.145 1.00 0.00 H new ATOM 0 HD13 LEU A 179 9.723 -1.220 14.270 1.00 0.00 H new ATOM 0 HD21 LEU A 179 9.682 -0.452 17.252 1.00 0.00 H new ATOM 0 HD22 LEU A 179 10.575 0.461 16.012 1.00 0.00 H new ATOM 0 HD23 LEU A 179 9.388 1.291 17.046 1.00 0.00 H new ATOM 422 N ARG A 180 7.980 4.026 14.892 1.00 0.00 N ATOM 423 CA ARG A 180 8.083 5.307 15.581 1.00 0.00 C ATOM 424 C ARG A 180 7.206 6.355 14.902 1.00 0.00 C ATOM 425 O ARG A 180 7.566 7.531 14.833 1.00 0.00 O ATOM 426 CB ARG A 180 9.537 5.782 15.607 1.00 0.00 C ATOM 427 CG ARG A 180 10.110 6.059 14.226 1.00 0.00 C ATOM 428 CD ARG A 180 11.444 5.358 14.022 1.00 0.00 C ATOM 429 NE ARG A 180 11.331 3.909 14.172 1.00 0.00 N ATOM 430 CZ ARG A 180 12.229 3.043 13.707 1.00 0.00 C ATOM 431 NH1 ARG A 180 13.306 3.475 13.063 1.00 0.00 N ATOM 432 NH2 ARG A 180 12.049 1.742 13.887 1.00 0.00 N ATOM 0 H ARG A 180 8.686 3.877 14.171 1.00 0.00 H new ATOM 0 HA ARG A 180 7.736 5.172 16.605 1.00 0.00 H new ATOM 0 HB2 ARG A 180 9.604 6.689 16.208 1.00 0.00 H new ATOM 0 HB3 ARG A 180 10.149 5.027 16.101 1.00 0.00 H new ATOM 0 HG2 ARG A 180 9.404 5.727 13.465 1.00 0.00 H new ATOM 0 HG3 ARG A 180 10.239 7.133 14.094 1.00 0.00 H new ATOM 0 HD2 ARG A 180 11.827 5.591 13.028 1.00 0.00 H new ATOM 0 HD3 ARG A 180 12.168 5.741 14.741 1.00 0.00 H new ATOM 0 HE ARG A 180 10.516 3.539 14.662 1.00 0.00 H new ATOM 0 HH11 ARG A 180 13.449 4.475 12.922 1.00 0.00 H new ATOM 0 HH12 ARG A 180 13.991 2.807 12.709 1.00 0.00 H new ATOM 0 HH21 ARG A 180 11.223 1.405 14.381 1.00 0.00 H new ATOM 0 HH22 ARG A 180 12.737 1.078 13.531 1.00 0.00 H new HETATM 446 N HSL A 181 6.012 5.884 14.388 1.00 0.00 N HETATM 447 CA HSL A 181 5.066 6.748 13.714 1.00 0.00 C HETATM 448 C HSL A 181 3.726 6.808 14.433 1.00 0.00 C HETATM 449 O HSL A 181 3.473 7.388 15.463 1.00 0.00 O HETATM 450 CB HSL A 181 4.684 6.280 12.318 1.00 0.00 C HETATM 451 CG HSL A 181 3.386 5.530 12.578 1.00 0.00 C HETATM 452 OD HSL A 181 2.825 6.098 13.735 1.00 0.00 O HETATM 0 HG3 HSL A 181 2.707 5.624 11.731 1.00 0.00 H new HETATM 0 HG2 HSL A 181 3.574 4.466 12.720 1.00 0.00 H new HETATM 0 HB3 HSL A 181 4.542 7.116 11.633 1.00 0.00 H new HETATM 0 HB2 HSL A 181 5.447 5.636 11.881 1.00 0.00 H new HETATM 0 HA HSL A 181 5.593 7.702 13.692 1.00 0.00 H new TER 459 HSL A 181