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= -0.398 K(o=-0.4,f=-2.5) USER MOD Single : A 158 SER OG : rot -54:sc= 0.0192 USER MOD Single : A 175 TYR OH : rot 88:sc= 0.113 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 2.174 14.364 2.427 1.00 0.00 N ATOM 2 CA PHE A 155 3.403 13.633 2.832 1.00 0.00 C ATOM 3 C PHE A 155 4.645 14.254 2.199 1.00 0.00 C ATOM 4 O PHE A 155 4.557 15.258 1.492 1.00 0.00 O ATOM 5 CB PHE A 155 3.265 12.173 2.401 1.00 0.00 C ATOM 6 CG PHE A 155 2.029 11.506 2.936 1.00 0.00 C ATOM 7 CD1 PHE A 155 1.798 11.442 4.300 1.00 0.00 C ATOM 8 CD2 PHE A 155 1.102 10.943 2.074 1.00 0.00 C ATOM 9 CE1 PHE A 155 0.662 10.830 4.795 1.00 0.00 C ATOM 10 CE2 PHE A 155 -0.035 10.330 2.564 1.00 0.00 C ATOM 11 CZ PHE A 155 -0.256 10.272 3.926 1.00 0.00 C ATOM 0 HA PHE A 155 3.518 13.696 3.914 1.00 0.00 H new ATOM 0 HB2 PHE A 155 3.253 12.123 1.312 1.00 0.00 H new ATOM 0 HB3 PHE A 155 4.142 11.619 2.736 1.00 0.00 H new ATOM 0 HD1 PHE A 155 2.513 11.875 4.984 1.00 0.00 H new ATOM 0 HD2 PHE A 155 1.270 10.984 1.008 1.00 0.00 H new ATOM 0 HE1 PHE A 155 0.492 10.788 5.861 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -0.751 9.896 1.882 1.00 0.00 H new ATOM 0 HZ PHE A 155 -1.144 9.792 4.311 1.00 0.00 H new ATOM 23 N LEU A 156 5.802 13.652 2.459 1.00 0.00 N ATOM 24 CA LEU A 156 7.059 14.144 1.919 1.00 0.00 C ATOM 25 C LEU A 156 8.163 13.098 2.058 1.00 0.00 C ATOM 26 O LEU A 156 9.024 13.195 2.931 1.00 0.00 O ATOM 27 CB LEU A 156 7.461 15.438 2.629 1.00 0.00 C ATOM 28 CG LEU A 156 7.805 15.291 4.110 1.00 0.00 C ATOM 29 CD1 LEU A 156 9.289 15.528 4.343 1.00 0.00 C ATOM 30 CD2 LEU A 156 6.972 16.246 4.952 1.00 0.00 C ATOM 0 H LEU A 156 5.892 12.820 3.043 1.00 0.00 H new ATOM 0 HA LEU A 156 6.920 14.347 0.857 1.00 0.00 H new ATOM 0 HB2 LEU A 156 8.322 15.863 2.114 1.00 0.00 H new ATOM 0 HB3 LEU A 156 6.645 16.155 2.532 1.00 0.00 H new ATOM 0 HG LEU A 156 7.570 14.271 4.415 1.00 0.00 H new ATOM 0 HD11 LEU A 156 9.513 15.419 5.404 1.00 0.00 H new ATOM 0 HD12 LEU A 156 9.867 14.801 3.773 1.00 0.00 H new ATOM 0 HD13 LEU A 156 9.552 16.535 4.019 1.00 0.00 H new ATOM 0 HD21 LEU A 156 7.232 16.125 6.004 1.00 0.00 H new ATOM 0 HD22 LEU A 156 7.172 17.272 4.644 1.00 0.00 H new ATOM 0 HD23 LEU A 156 5.914 16.025 4.813 1.00 0.00 H new ATOM 42 N GLN A 157 8.135 12.100 1.180 1.00 0.00 N ATOM 43 CA GLN A 157 9.134 11.035 1.187 1.00 0.00 C ATOM 44 C GLN A 157 10.412 11.473 0.476 1.00 0.00 C ATOM 45 O GLN A 157 11.160 10.642 -0.039 1.00 0.00 O ATOM 46 CB GLN A 157 8.572 9.774 0.527 1.00 0.00 C ATOM 47 CG GLN A 157 8.785 8.516 1.352 1.00 0.00 C ATOM 48 CD GLN A 157 8.154 8.608 2.727 1.00 0.00 C ATOM 49 OE1 GLN A 157 7.295 9.454 2.974 1.00 0.00 O ATOM 50 NE2 GLN A 157 8.581 7.736 3.634 1.00 0.00 N ATOM 0 H GLN A 157 7.428 12.006 0.451 1.00 0.00 H new ATOM 0 HA GLN A 157 9.381 10.814 2.225 1.00 0.00 H new ATOM 0 HB2 GLN A 157 7.505 9.909 0.353 1.00 0.00 H new ATOM 0 HB3 GLN A 157 9.040 9.644 -0.449 1.00 0.00 H new ATOM 0 HG2 GLN A 157 8.366 7.662 0.820 1.00 0.00 H new ATOM 0 HG3 GLN A 157 9.854 8.332 1.458 1.00 0.00 H new ATOM 0 HE21 GLN A 157 9.295 7.051 3.386 1.00 0.00 H new ATOM 0 HE22 GLN A 157 8.195 7.751 4.578 1.00 0.00 H new ATOM 59 N SER A 158 10.652 12.780 0.442 1.00 0.00 N ATOM 60 CA SER A 158 11.829 13.332 -0.213 1.00 0.00 C ATOM 61 C SER A 158 11.660 13.321 -1.729 1.00 0.00 C ATOM 62 O SER A 158 12.637 13.260 -2.474 1.00 0.00 O ATOM 63 CB SER A 158 13.089 12.557 0.181 1.00 0.00 C ATOM 64 OG SER A 158 14.249 13.355 0.023 1.00 0.00 O ATOM 0 H SER A 158 10.041 13.479 0.864 1.00 0.00 H new ATOM 0 HA SER A 158 11.940 14.364 0.118 1.00 0.00 H new ATOM 0 HB2 SER A 158 13.008 12.228 1.217 1.00 0.00 H new ATOM 0 HB3 SER A 158 13.175 11.660 -0.432 1.00 0.00 H new ATOM 0 HG SER A 158 14.278 13.712 -0.889 1.00 0.00 H new ATOM 70 N ASP A 159 10.410 13.391 -2.171 1.00 0.00 N ATOM 71 CA ASP A 159 10.087 13.396 -3.592 1.00 0.00 C ATOM 72 C ASP A 159 8.697 13.982 -3.803 1.00 0.00 C ATOM 73 O ASP A 159 8.512 14.902 -4.599 1.00 0.00 O ATOM 74 CB ASP A 159 10.143 11.975 -4.161 1.00 0.00 C ATOM 75 CG ASP A 159 11.465 11.286 -3.885 1.00 0.00 C ATOM 76 OD1 ASP A 159 12.410 11.472 -4.680 1.00 0.00 O ATOM 77 OD2 ASP A 159 11.556 10.558 -2.874 1.00 0.00 O ATOM 0 H ASP A 159 9.596 13.446 -1.558 1.00 0.00 H new ATOM 0 HA ASP A 159 10.821 14.009 -4.114 1.00 0.00 H new ATOM 0 HB2 ASP A 159 9.334 11.384 -3.732 1.00 0.00 H new ATOM 0 HB3 ASP A 159 9.975 12.012 -5.237 1.00 0.00 H new ATOM 82 N VAL A 160 7.727 13.441 -3.069 1.00 0.00 N ATOM 83 CA VAL A 160 6.341 13.894 -3.136 1.00 0.00 C ATOM 84 C VAL A 160 5.648 13.380 -4.393 1.00 0.00 C ATOM 85 O VAL A 160 4.639 12.683 -4.305 1.00 0.00 O ATOM 86 CB VAL A 160 6.241 15.431 -3.077 1.00 0.00 C ATOM 87 CG1 VAL A 160 4.793 15.886 -3.193 1.00 0.00 C ATOM 88 CG2 VAL A 160 6.870 15.957 -1.795 1.00 0.00 C ATOM 0 H VAL A 160 7.880 12.676 -2.411 1.00 0.00 H new ATOM 0 HA VAL A 160 5.834 13.482 -2.263 1.00 0.00 H new ATOM 0 HB VAL A 160 6.791 15.841 -3.924 1.00 0.00 H new ATOM 0 HG11 VAL A 160 4.749 16.974 -3.149 1.00 0.00 H new ATOM 0 HG12 VAL A 160 4.379 15.544 -4.142 1.00 0.00 H new ATOM 0 HG13 VAL A 160 4.213 15.466 -2.372 1.00 0.00 H new ATOM 0 HG21 VAL A 160 6.791 17.044 -1.770 1.00 0.00 H new ATOM 0 HG22 VAL A 160 6.350 15.535 -0.935 1.00 0.00 H new ATOM 0 HG23 VAL A 160 7.921 15.669 -1.761 1.00 0.00 H new ATOM 98 N PHE A 161 6.193 13.720 -5.557 1.00 0.00 N ATOM 99 CA PHE A 161 5.616 13.281 -6.824 1.00 0.00 C ATOM 100 C PHE A 161 5.721 11.765 -6.957 1.00 0.00 C ATOM 101 O PHE A 161 4.878 11.121 -7.582 1.00 0.00 O ATOM 102 CB PHE A 161 6.326 13.963 -7.996 1.00 0.00 C ATOM 103 CG PHE A 161 6.119 15.450 -8.035 1.00 0.00 C ATOM 104 CD1 PHE A 161 5.024 15.993 -8.687 1.00 0.00 C ATOM 105 CD2 PHE A 161 7.020 16.305 -7.418 1.00 0.00 C ATOM 106 CE1 PHE A 161 4.830 17.360 -8.724 1.00 0.00 C ATOM 107 CE2 PHE A 161 6.831 17.673 -7.452 1.00 0.00 C ATOM 108 CZ PHE A 161 5.735 18.202 -8.105 1.00 0.00 C ATOM 0 H PHE A 161 7.030 14.296 -5.650 1.00 0.00 H new ATOM 0 HA PHE A 161 4.563 13.562 -6.841 1.00 0.00 H new ATOM 0 HB2 PHE A 161 7.394 13.754 -7.936 1.00 0.00 H new ATOM 0 HB3 PHE A 161 5.969 13.529 -8.930 1.00 0.00 H new ATOM 0 HD1 PHE A 161 4.314 15.340 -9.172 1.00 0.00 H new ATOM 0 HD2 PHE A 161 7.879 15.897 -6.905 1.00 0.00 H new ATOM 0 HE1 PHE A 161 3.972 17.771 -9.236 1.00 0.00 H new ATOM 0 HE2 PHE A 161 7.540 18.329 -6.968 1.00 0.00 H new ATOM 0 HZ PHE A 161 5.585 19.271 -8.132 1.00 0.00 H new ATOM 118 N PHE A 162 6.756 11.205 -6.348 1.00 0.00 N ATOM 119 CA PHE A 162 6.981 9.767 -6.365 1.00 0.00 C ATOM 120 C PHE A 162 5.982 9.055 -5.461 1.00 0.00 C ATOM 121 O PHE A 162 5.177 8.241 -5.911 1.00 0.00 O ATOM 122 CB PHE A 162 8.391 9.479 -5.892 1.00 0.00 C ATOM 123 CG PHE A 162 9.271 8.867 -6.946 1.00 0.00 C ATOM 124 CD1 PHE A 162 9.810 9.649 -7.955 1.00 0.00 C ATOM 125 CD2 PHE A 162 9.557 7.512 -6.926 1.00 0.00 C ATOM 126 CE1 PHE A 162 10.618 9.089 -8.926 1.00 0.00 C ATOM 127 CE2 PHE A 162 10.366 6.947 -7.894 1.00 0.00 C ATOM 128 CZ PHE A 162 10.896 7.736 -8.895 1.00 0.00 C ATOM 0 H PHE A 162 7.460 11.731 -5.831 1.00 0.00 H new ATOM 0 HA PHE A 162 6.847 9.400 -7.383 1.00 0.00 H new ATOM 0 HB2 PHE A 162 8.845 10.408 -5.547 1.00 0.00 H new ATOM 0 HB3 PHE A 162 8.347 8.808 -5.034 1.00 0.00 H new ATOM 0 HD1 PHE A 162 9.596 10.707 -7.983 1.00 0.00 H new ATOM 0 HD2 PHE A 162 9.144 6.890 -6.146 1.00 0.00 H new ATOM 0 HE1 PHE A 162 11.032 9.708 -9.708 1.00 0.00 H new ATOM 0 HE2 PHE A 162 10.583 5.889 -7.867 1.00 0.00 H new ATOM 0 HZ PHE A 162 11.527 7.296 -9.653 1.00 0.00 H new ATOM 138 N LEU A 163 6.042 9.394 -4.176 1.00 0.00 N ATOM 139 CA LEU A 163 5.148 8.825 -3.173 1.00 0.00 C ATOM 140 C LEU A 163 3.714 9.284 -3.415 1.00 0.00 C ATOM 141 O LEU A 163 2.789 8.894 -2.703 1.00 0.00 O ATOM 142 CB LEU A 163 5.594 9.277 -1.789 1.00 0.00 C ATOM 143 CG LEU A 163 5.141 8.386 -0.634 1.00 0.00 C ATOM 144 CD1 LEU A 163 6.135 7.256 -0.409 1.00 0.00 C ATOM 145 CD2 LEU A 163 4.964 9.205 0.636 1.00 0.00 C ATOM 0 H LEU A 163 6.709 10.069 -3.802 1.00 0.00 H new ATOM 0 HA LEU A 163 5.186 7.738 -3.242 1.00 0.00 H new ATOM 0 HB2 LEU A 163 6.682 9.334 -1.777 1.00 0.00 H new ATOM 0 HB3 LEU A 163 5.220 10.286 -1.616 1.00 0.00 H new ATOM 0 HG LEU A 163 4.178 7.948 -0.896 1.00 0.00 H new ATOM 0 HD11 LEU A 163 5.795 6.632 0.418 1.00 0.00 H new ATOM 0 HD12 LEU A 163 6.210 6.652 -1.313 1.00 0.00 H new ATOM 0 HD13 LEU A 163 7.113 7.674 -0.170 1.00 0.00 H new ATOM 0 HD21 LEU A 163 4.641 8.553 1.447 1.00 0.00 H new ATOM 0 HD22 LEU A 163 5.912 9.673 0.902 1.00 0.00 H new ATOM 0 HD23 LEU A 163 4.212 9.977 0.470 1.00 0.00 H new ATOM 157 N PHE A 164 3.556 10.136 -4.414 1.00 0.00 N ATOM 158 CA PHE A 164 2.267 10.698 -4.771 1.00 0.00 C ATOM 159 C PHE A 164 1.393 9.676 -5.500 1.00 0.00 C ATOM 160 O PHE A 164 0.172 9.677 -5.345 1.00 0.00 O ATOM 161 CB PHE A 164 2.511 11.928 -5.651 1.00 0.00 C ATOM 162 CG PHE A 164 1.480 12.144 -6.729 1.00 0.00 C ATOM 163 CD1 PHE A 164 0.162 12.414 -6.401 1.00 0.00 C ATOM 164 CD2 PHE A 164 1.834 12.076 -8.067 1.00 0.00 C ATOM 165 CE1 PHE A 164 -0.787 12.613 -7.388 1.00 0.00 C ATOM 166 CE2 PHE A 164 0.891 12.273 -9.059 1.00 0.00 C ATOM 167 CZ PHE A 164 -0.421 12.542 -8.718 1.00 0.00 C ATOM 0 H PHE A 164 4.324 10.458 -5.003 1.00 0.00 H new ATOM 0 HA PHE A 164 1.731 10.982 -3.865 1.00 0.00 H new ATOM 0 HB2 PHE A 164 2.543 12.813 -5.015 1.00 0.00 H new ATOM 0 HB3 PHE A 164 3.492 11.835 -6.118 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -0.129 12.470 -5.362 1.00 0.00 H new ATOM 0 HD2 PHE A 164 2.858 11.867 -8.338 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -1.812 12.823 -7.119 1.00 0.00 H new ATOM 0 HE2 PHE A 164 1.179 12.217 -10.098 1.00 0.00 H new ATOM 0 HZ PHE A 164 -1.159 12.697 -9.491 1.00 0.00 H new ATOM 177 N LEU A 165 2.014 8.806 -6.290 1.00 0.00 N ATOM 178 CA LEU A 165 1.264 7.791 -7.024 1.00 0.00 C ATOM 179 C LEU A 165 0.565 6.844 -6.064 1.00 0.00 C ATOM 180 O LEU A 165 -0.581 6.454 -6.283 1.00 0.00 O ATOM 181 CB LEU A 165 2.179 6.976 -7.940 1.00 0.00 C ATOM 182 CG LEU A 165 3.347 7.743 -8.564 1.00 0.00 C ATOM 183 CD1 LEU A 165 4.104 6.851 -9.536 1.00 0.00 C ATOM 184 CD2 LEU A 165 2.849 8.996 -9.267 1.00 0.00 C ATOM 0 H LEU A 165 3.023 8.782 -6.438 1.00 0.00 H new ATOM 0 HA LEU A 165 0.525 8.314 -7.632 1.00 0.00 H new ATOM 0 HB2 LEU A 165 2.581 6.139 -7.369 1.00 0.00 H new ATOM 0 HB3 LEU A 165 1.575 6.553 -8.743 1.00 0.00 H new ATOM 0 HG LEU A 165 4.028 8.046 -7.768 1.00 0.00 H new ATOM 0 HD11 LEU A 165 4.932 7.409 -9.973 1.00 0.00 H new ATOM 0 HD12 LEU A 165 4.492 5.982 -9.005 1.00 0.00 H new ATOM 0 HD13 LEU A 165 3.431 6.522 -10.328 1.00 0.00 H new ATOM 0 HD21 LEU A 165 3.694 9.528 -9.704 1.00 0.00 H new ATOM 0 HD22 LEU A 165 2.149 8.717 -10.054 1.00 0.00 H new ATOM 0 HD23 LEU A 165 2.347 9.642 -8.547 1.00 0.00 H new ATOM 196 N LEU A 166 1.272 6.463 -5.010 1.00 0.00 N ATOM 197 CA LEU A 166 0.727 5.544 -4.028 1.00 0.00 C ATOM 198 C LEU A 166 1.510 5.628 -2.709 1.00 0.00 C ATOM 199 O LEU A 166 2.596 5.066 -2.573 1.00 0.00 O ATOM 200 CB LEU A 166 0.717 4.128 -4.634 1.00 0.00 C ATOM 201 CG LEU A 166 1.683 3.098 -4.038 1.00 0.00 C ATOM 202 CD1 LEU A 166 1.203 1.689 -4.353 1.00 0.00 C ATOM 203 CD2 LEU A 166 3.093 3.316 -4.574 1.00 0.00 C ATOM 0 H LEU A 166 2.223 6.777 -4.815 1.00 0.00 H new ATOM 0 HA LEU A 166 -0.300 5.814 -3.781 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -0.294 3.731 -4.546 1.00 0.00 H new ATOM 0 HB3 LEU A 166 0.933 4.216 -5.699 1.00 0.00 H new ATOM 0 HG LEU A 166 1.707 3.225 -2.956 1.00 0.00 H new ATOM 0 HD11 LEU A 166 1.896 0.964 -3.925 1.00 0.00 H new ATOM 0 HD12 LEU A 166 0.211 1.538 -3.926 1.00 0.00 H new ATOM 0 HD13 LEU A 166 1.157 1.553 -5.434 1.00 0.00 H new ATOM 0 HD21 LEU A 166 3.766 2.576 -4.140 1.00 0.00 H new ATOM 0 HD22 LEU A 166 3.090 3.212 -5.659 1.00 0.00 H new ATOM 0 HD23 LEU A 166 3.433 4.316 -4.307 1.00 0.00 H new ATOM 215 N PRO A 167 0.977 6.382 -1.729 1.00 0.00 N ATOM 216 CA PRO A 167 1.637 6.583 -0.431 1.00 0.00 C ATOM 217 C PRO A 167 1.609 5.385 0.526 1.00 0.00 C ATOM 218 O PRO A 167 2.427 5.323 1.444 1.00 0.00 O ATOM 219 CB PRO A 167 0.868 7.761 0.173 1.00 0.00 C ATOM 220 CG PRO A 167 -0.484 7.692 -0.445 1.00 0.00 C ATOM 221 CD PRO A 167 -0.283 7.147 -1.833 1.00 0.00 C ATOM 0 HA PRO A 167 2.704 6.746 -0.580 1.00 0.00 H new ATOM 0 HB2 PRO A 167 0.811 7.681 1.259 1.00 0.00 H new ATOM 0 HB3 PRO A 167 1.357 8.709 -0.051 1.00 0.00 H new ATOM 0 HG2 PRO A 167 -1.145 7.047 0.135 1.00 0.00 H new ATOM 0 HG3 PRO A 167 -0.948 8.678 -0.477 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -1.114 6.511 -2.138 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -0.207 7.946 -2.570 1.00 0.00 H new ATOM 229 N PRO A 168 0.677 4.429 0.375 1.00 0.00 N ATOM 230 CA PRO A 168 0.593 3.287 1.280 1.00 0.00 C ATOM 231 C PRO A 168 1.406 2.076 0.824 1.00 0.00 C ATOM 232 O PRO A 168 1.124 0.947 1.223 1.00 0.00 O ATOM 233 CB PRO A 168 -0.893 2.988 1.236 1.00 0.00 C ATOM 234 CG PRO A 168 -1.256 3.226 -0.188 1.00 0.00 C ATOM 235 CD PRO A 168 -0.392 4.375 -0.645 1.00 0.00 C ATOM 0 HA PRO A 168 1.000 3.503 2.268 1.00 0.00 H new ATOM 0 HB2 PRO A 168 -1.105 1.962 1.538 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -1.453 3.639 1.907 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -1.075 2.337 -0.792 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -2.314 3.469 -0.287 1.00 0.00 H new ATOM 0 HD2 PRO A 168 0.013 4.201 -1.642 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -0.954 5.308 -0.687 1.00 0.00 H new ATOM 243 N ILE A 169 2.416 2.312 -0.007 1.00 0.00 N ATOM 244 CA ILE A 169 3.262 1.230 -0.499 1.00 0.00 C ATOM 245 C ILE A 169 4.288 0.816 0.548 1.00 0.00 C ATOM 246 O ILE A 169 4.608 -0.361 0.688 1.00 0.00 O ATOM 247 CB ILE A 169 3.992 1.634 -1.799 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.291 0.396 -2.649 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.278 2.397 -1.499 1.00 0.00 C ATOM 250 CD1 ILE A 169 3.056 -0.393 -3.028 1.00 0.00 C ATOM 0 H ILE A 169 2.668 3.238 -0.353 1.00 0.00 H new ATOM 0 HA ILE A 169 2.607 0.385 -0.711 1.00 0.00 H new ATOM 0 HB ILE A 169 3.334 2.297 -2.361 1.00 0.00 H new ATOM 0 HG12 ILE A 169 4.807 0.706 -3.558 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.973 -0.254 -2.101 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.768 2.667 -2.435 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.042 3.302 -0.939 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.945 1.768 -0.909 1.00 0.00 H new ATOM 0 HD11 ILE A 169 3.345 -1.255 -3.629 1.00 0.00 H new ATOM 0 HD12 ILE A 169 2.551 -0.734 -2.124 1.00 0.00 H new ATOM 0 HD13 ILE A 169 2.382 0.241 -3.604 1.00 0.00 H new ATOM 262 N ILE A 170 4.806 1.807 1.259 1.00 0.00 N ATOM 263 CA ILE A 170 5.821 1.585 2.289 1.00 0.00 C ATOM 264 C ILE A 170 5.228 0.958 3.547 1.00 0.00 C ATOM 265 O ILE A 170 5.744 -0.039 4.052 1.00 0.00 O ATOM 266 CB ILE A 170 6.533 2.897 2.675 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.778 3.765 1.438 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.846 2.596 3.384 1.00 0.00 C ATOM 269 CD1 ILE A 170 7.536 3.056 0.337 1.00 0.00 C ATOM 0 H ILE A 170 4.539 2.784 1.142 1.00 0.00 H new ATOM 0 HA ILE A 170 6.545 0.895 1.856 1.00 0.00 H new ATOM 0 HB ILE A 170 5.888 3.451 3.357 1.00 0.00 H new ATOM 0 HG12 ILE A 170 5.819 4.103 1.047 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.333 4.655 1.734 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.338 3.531 3.651 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.648 2.020 4.288 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.494 2.021 2.722 1.00 0.00 H new ATOM 0 HD11 ILE A 170 7.672 3.734 -0.506 1.00 0.00 H new ATOM 0 HD12 ILE A 170 8.511 2.742 0.710 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.973 2.181 0.012 1.00 0.00 H new ATOM 281 N LEU A 171 4.141 1.535 4.054 1.00 0.00 N ATOM 282 CA LEU A 171 3.504 0.997 5.249 1.00 0.00 C ATOM 283 C LEU A 171 2.961 -0.391 4.942 1.00 0.00 C ATOM 284 O LEU A 171 3.197 -1.346 5.678 1.00 0.00 O ATOM 285 CB LEU A 171 2.394 1.941 5.745 1.00 0.00 C ATOM 286 CG LEU A 171 0.979 1.683 5.207 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.338 0.502 5.922 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.119 2.929 5.367 1.00 0.00 C ATOM 0 H LEU A 171 3.690 2.362 3.662 1.00 0.00 H new ATOM 0 HA LEU A 171 4.238 0.916 6.051 1.00 0.00 H new ATOM 0 HB2 LEU A 171 2.360 1.885 6.833 1.00 0.00 H new ATOM 0 HB3 LEU A 171 2.675 2.962 5.487 1.00 0.00 H new ATOM 0 HG LEU A 171 1.053 1.442 4.147 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.664 0.337 5.525 1.00 0.00 H new ATOM 0 HD12 LEU A 171 0.943 -0.391 5.764 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.275 0.713 6.989 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -0.882 2.732 4.982 1.00 0.00 H new ATOM 0 HD22 LEU A 171 0.056 3.194 6.422 1.00 0.00 H new ATOM 0 HD23 LEU A 171 0.566 3.753 4.812 1.00 0.00 H new ATOM 300 N ASP A 172 2.257 -0.485 3.825 1.00 0.00 N ATOM 301 CA ASP A 172 1.694 -1.747 3.368 1.00 0.00 C ATOM 302 C ASP A 172 2.775 -2.637 2.751 1.00 0.00 C ATOM 303 O ASP A 172 2.495 -3.760 2.332 1.00 0.00 O ATOM 304 CB ASP A 172 0.583 -1.494 2.348 1.00 0.00 C ATOM 305 CG ASP A 172 -0.484 -2.573 2.378 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.120 -3.767 2.328 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.680 -2.223 2.451 1.00 0.00 O ATOM 0 H ASP A 172 2.060 0.306 3.212 1.00 0.00 H new ATOM 0 HA ASP A 172 1.275 -2.262 4.232 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.123 -0.526 2.548 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.015 -1.442 1.349 1.00 0.00 H new ATOM 312 N ALA A 173 4.012 -2.136 2.699 1.00 0.00 N ATOM 313 CA ALA A 173 5.117 -2.901 2.135 1.00 0.00 C ATOM 314 C ALA A 173 5.506 -4.022 3.087 1.00 0.00 C ATOM 315 O ALA A 173 5.474 -5.200 2.726 1.00 0.00 O ATOM 316 CB ALA A 173 6.312 -1.995 1.859 1.00 0.00 C ATOM 0 H ALA A 173 4.268 -1.209 3.039 1.00 0.00 H new ATOM 0 HA ALA A 173 4.797 -3.336 1.188 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.126 -2.585 1.438 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.024 -1.218 1.151 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.641 -1.534 2.790 1.00 0.00 H new ATOM 322 N GLY A 174 5.850 -3.648 4.313 1.00 0.00 N ATOM 323 CA GLY A 174 6.214 -4.630 5.315 1.00 0.00 C ATOM 324 C GLY A 174 5.224 -4.651 6.464 1.00 0.00 C ATOM 325 O GLY A 174 5.210 -5.587 7.263 1.00 0.00 O ATOM 0 H GLY A 174 5.883 -2.680 4.631 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.261 -5.618 4.857 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.211 -4.408 5.697 1.00 0.00 H new ATOM 329 N TYR A 175 4.395 -3.605 6.548 1.00 0.00 N ATOM 330 CA TYR A 175 3.392 -3.486 7.605 1.00 0.00 C ATOM 331 C TYR A 175 4.039 -3.258 8.970 1.00 0.00 C ATOM 332 O TYR A 175 3.354 -2.940 9.942 1.00 0.00 O ATOM 333 CB TYR A 175 2.512 -4.734 7.651 1.00 0.00 C ATOM 334 CG TYR A 175 1.199 -4.579 6.914 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.321 -3.549 7.228 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.841 -5.462 5.903 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.877 -3.404 6.555 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.355 -5.323 5.226 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.211 -4.293 5.555 1.00 0.00 C ATOM 340 OH TYR A 175 -2.403 -4.152 4.882 1.00 0.00 O ATOM 0 H TYR A 175 4.402 -2.825 5.891 1.00 0.00 H new ATOM 0 HA TYR A 175 2.774 -2.619 7.373 1.00 0.00 H new ATOM 0 HB2 TYR A 175 3.062 -5.572 7.223 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.307 -4.985 8.692 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.579 -2.851 8.010 1.00 0.00 H new ATOM 0 HD2 TYR A 175 1.508 -6.270 5.642 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.549 -2.598 6.811 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -0.619 -6.018 4.442 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.278 -3.552 4.117 1.00 0.00 H new ATOM 350 N PHE A 176 5.357 -3.408 9.039 1.00 0.00 N ATOM 351 CA PHE A 176 6.082 -3.205 10.284 1.00 0.00 C ATOM 352 C PHE A 176 6.561 -1.759 10.391 1.00 0.00 C ATOM 353 O PHE A 176 7.172 -1.371 11.386 1.00 0.00 O ATOM 354 CB PHE A 176 7.275 -4.159 10.370 1.00 0.00 C ATOM 355 CG PHE A 176 6.925 -5.502 10.947 1.00 0.00 C ATOM 356 CD1 PHE A 176 6.249 -5.597 12.153 1.00 0.00 C ATOM 357 CD2 PHE A 176 7.269 -6.667 10.281 1.00 0.00 C ATOM 358 CE1 PHE A 176 5.926 -6.831 12.686 1.00 0.00 C ATOM 359 CE2 PHE A 176 6.947 -7.903 10.808 1.00 0.00 C ATOM 360 CZ PHE A 176 6.275 -7.985 12.012 1.00 0.00 C ATOM 0 H PHE A 176 5.944 -3.669 8.247 1.00 0.00 H new ATOM 0 HA PHE A 176 5.406 -3.414 11.113 1.00 0.00 H new ATOM 0 HB2 PHE A 176 7.692 -4.298 9.373 1.00 0.00 H new ATOM 0 HB3 PHE A 176 8.054 -3.701 10.980 1.00 0.00 H new ATOM 0 HD1 PHE A 176 5.972 -4.697 12.682 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.795 -6.608 9.339 1.00 0.00 H new ATOM 0 HE1 PHE A 176 5.402 -6.893 13.628 1.00 0.00 H new ATOM 0 HE2 PHE A 176 7.220 -8.804 10.279 1.00 0.00 H new ATOM 0 HZ PHE A 176 6.023 -8.950 12.426 1.00 0.00 H new ATOM 370 N LEU A 177 6.266 -0.961 9.363 1.00 0.00 N ATOM 371 CA LEU A 177 6.651 0.443 9.350 1.00 0.00 C ATOM 372 C LEU A 177 6.148 1.137 10.616 1.00 0.00 C ATOM 373 O LEU A 177 6.916 1.780 11.331 1.00 0.00 O ATOM 374 CB LEU A 177 6.087 1.138 8.106 1.00 0.00 C ATOM 375 CG LEU A 177 7.129 1.615 7.091 1.00 0.00 C ATOM 376 CD1 LEU A 177 7.782 2.905 7.564 1.00 0.00 C ATOM 377 CD2 LEU A 177 8.180 0.539 6.849 1.00 0.00 C ATOM 0 H LEU A 177 5.762 -1.267 8.531 1.00 0.00 H new ATOM 0 HA LEU A 177 7.739 0.507 9.321 1.00 0.00 H new ATOM 0 HB2 LEU A 177 5.404 0.451 7.605 1.00 0.00 H new ATOM 0 HB3 LEU A 177 5.497 1.997 8.426 1.00 0.00 H new ATOM 0 HG LEU A 177 6.621 1.812 6.147 1.00 0.00 H new ATOM 0 HD11 LEU A 177 8.520 3.230 6.830 1.00 0.00 H new ATOM 0 HD12 LEU A 177 7.021 3.677 7.679 1.00 0.00 H new ATOM 0 HD13 LEU A 177 8.273 2.734 8.522 1.00 0.00 H new ATOM 0 HD21 LEU A 177 8.910 0.900 6.124 1.00 0.00 H new ATOM 0 HD22 LEU A 177 8.684 0.305 7.787 1.00 0.00 H new ATOM 0 HD23 LEU A 177 7.699 -0.359 6.462 1.00 0.00 H new ATOM 389 N PRO A 178 4.843 0.995 10.917 1.00 0.00 N ATOM 390 CA PRO A 178 4.231 1.592 12.111 1.00 0.00 C ATOM 391 C PRO A 178 4.874 1.070 13.393 1.00 0.00 C ATOM 392 O PRO A 178 4.357 0.154 14.031 1.00 0.00 O ATOM 393 CB PRO A 178 2.764 1.143 12.025 1.00 0.00 C ATOM 394 CG PRO A 178 2.554 0.797 10.593 1.00 0.00 C ATOM 395 CD PRO A 178 3.860 0.233 10.125 1.00 0.00 C ATOM 0 HA PRO A 178 4.352 2.675 12.141 1.00 0.00 H new ATOM 0 HB2 PRO A 178 2.575 0.286 12.671 1.00 0.00 H new ATOM 0 HB3 PRO A 178 2.088 1.937 12.343 1.00 0.00 H new ATOM 0 HG2 PRO A 178 1.749 0.071 10.478 1.00 0.00 H new ATOM 0 HG3 PRO A 178 2.275 1.677 10.013 1.00 0.00 H new ATOM 0 HD2 PRO A 178 3.930 -0.838 10.314 1.00 0.00 H new ATOM 0 HD3 PRO A 178 4.003 0.377 9.054 1.00 0.00 H new ATOM 403 N LEU A 179 6.014 1.652 13.756 1.00 0.00 N ATOM 404 CA LEU A 179 6.736 1.236 14.954 1.00 0.00 C ATOM 405 C LEU A 179 6.340 2.081 16.161 1.00 0.00 C ATOM 406 O LEU A 179 5.596 1.627 17.030 1.00 0.00 O ATOM 407 CB LEU A 179 8.245 1.334 14.717 1.00 0.00 C ATOM 408 CG LEU A 179 8.800 0.351 13.686 1.00 0.00 C ATOM 409 CD1 LEU A 179 10.263 0.650 13.396 1.00 0.00 C ATOM 410 CD2 LEU A 179 8.633 -1.081 14.173 1.00 0.00 C ATOM 0 H LEU A 179 6.457 2.411 13.239 1.00 0.00 H new ATOM 0 HA LEU A 179 6.470 0.200 15.166 1.00 0.00 H new ATOM 0 HB2 LEU A 179 8.482 2.348 14.395 1.00 0.00 H new ATOM 0 HB3 LEU A 179 8.758 1.172 15.665 1.00 0.00 H new ATOM 0 HG LEU A 179 8.237 0.468 12.760 1.00 0.00 H new ATOM 0 HD11 LEU A 179 10.641 -0.060 12.660 1.00 0.00 H new ATOM 0 HD12 LEU A 179 10.357 1.663 13.004 1.00 0.00 H new ATOM 0 HD13 LEU A 179 10.842 0.562 14.315 1.00 0.00 H new ATOM 0 HD21 LEU A 179 9.033 -1.768 13.427 1.00 0.00 H new ATOM 0 HD22 LEU A 179 9.171 -1.211 15.112 1.00 0.00 H new ATOM 0 HD23 LEU A 179 7.575 -1.291 14.329 1.00 0.00 H new ATOM 422 N ARG A 180 6.842 3.310 16.211 1.00 0.00 N ATOM 423 CA ARG A 180 6.540 4.213 17.316 1.00 0.00 C ATOM 424 C ARG A 180 5.252 4.986 17.051 1.00 0.00 C ATOM 425 O ARG A 180 5.093 6.123 17.500 1.00 0.00 O ATOM 426 CB ARG A 180 7.698 5.188 17.541 1.00 0.00 C ATOM 427 CG ARG A 180 9.014 4.500 17.867 1.00 0.00 C ATOM 428 CD ARG A 180 8.897 3.641 19.116 1.00 0.00 C ATOM 429 NE ARG A 180 8.552 2.258 18.798 1.00 0.00 N ATOM 430 CZ ARG A 180 9.426 1.357 18.355 1.00 0.00 C ATOM 431 NH1 ARG A 180 10.701 1.688 18.183 1.00 0.00 N ATOM 432 NH2 ARG A 180 9.028 0.121 18.083 1.00 0.00 N ATOM 0 H ARG A 180 7.459 3.704 15.500 1.00 0.00 H new ATOM 0 HA ARG A 180 6.403 3.612 18.215 1.00 0.00 H new ATOM 0 HB2 ARG A 180 7.828 5.798 16.647 1.00 0.00 H new ATOM 0 HB3 ARG A 180 7.440 5.865 18.355 1.00 0.00 H new ATOM 0 HG2 ARG A 180 9.320 3.880 17.025 1.00 0.00 H new ATOM 0 HG3 ARG A 180 9.792 5.250 18.011 1.00 0.00 H new ATOM 0 HD2 ARG A 180 9.841 3.663 19.661 1.00 0.00 H new ATOM 0 HD3 ARG A 180 8.138 4.062 19.776 1.00 0.00 H new ATOM 0 HE ARG A 180 7.583 1.965 18.923 1.00 0.00 H new ATOM 0 HH11 ARG A 180 11.014 2.636 18.391 1.00 0.00 H new ATOM 0 HH12 ARG A 180 11.367 0.994 17.843 1.00 0.00 H new ATOM 0 HH21 ARG A 180 8.051 -0.140 18.213 1.00 0.00 H new ATOM 0 HH22 ARG A 180 9.699 -0.568 17.744 1.00 0.00 H new HETATM 446 N HSL A 181 4.310 4.321 16.289 1.00 0.00 N HETATM 447 CA HSL A 181 3.033 4.912 15.947 1.00 0.00 C HETATM 448 C HSL A 181 1.862 4.117 16.508 1.00 0.00 C HETATM 449 O HSL A 181 1.786 3.593 17.593 1.00 0.00 O HETATM 450 CB HSL A 181 2.746 4.941 14.454 1.00 0.00 C HETATM 451 CG HSL A 181 1.236 4.766 14.415 1.00 0.00 C HETATM 452 OD HSL A 181 0.885 4.076 15.588 1.00 0.00 O HETATM 0 HG3 HSL A 181 0.734 5.733 14.368 1.00 0.00 H new HETATM 0 HG2 HSL A 181 0.933 4.206 13.530 1.00 0.00 H new HETATM 0 HB3 HSL A 181 3.059 5.880 13.997 1.00 0.00 H new HETATM 0 HB2 HSL A 181 3.263 4.141 13.924 1.00 0.00 H new HETATM 0 HA HSL A 181 3.117 5.916 16.363 1.00 0.00 H new TER 459 HSL A 181