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= -0.308 X(o=-0.31,f=-0.035) 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 0.881 -5.176 -19.065 1.00 0.00 N ATOM 2 CA PHE A 155 -0.161 -4.118 -19.146 1.00 0.00 C ATOM 3 C PHE A 155 -0.312 -3.389 -17.814 1.00 0.00 C ATOM 4 O PHE A 155 0.440 -3.638 -16.872 1.00 0.00 O ATOM 5 CB PHE A 155 -1.485 -4.769 -19.546 1.00 0.00 C ATOM 6 CG PHE A 155 -1.494 -5.298 -20.952 1.00 0.00 C ATOM 7 CD1 PHE A 155 -1.423 -4.432 -22.032 1.00 0.00 C ATOM 8 CD2 PHE A 155 -1.573 -6.660 -21.194 1.00 0.00 C ATOM 9 CE1 PHE A 155 -1.430 -4.915 -23.326 1.00 0.00 C ATOM 10 CE2 PHE A 155 -1.581 -7.148 -22.486 1.00 0.00 C ATOM 11 CZ PHE A 155 -1.509 -6.275 -23.554 1.00 0.00 C ATOM 0 HA PHE A 155 0.135 -3.380 -19.891 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -1.701 -5.586 -18.858 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -2.287 -4.039 -19.436 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -1.362 -3.368 -21.860 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -1.629 -7.348 -20.363 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -1.374 -4.230 -24.159 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -1.644 -8.212 -22.661 1.00 0.00 H new ATOM 0 HZ PHE A 155 -1.514 -6.655 -24.565 1.00 0.00 H new ATOM 23 N LEU A 156 -1.291 -2.491 -17.745 1.00 0.00 N ATOM 24 CA LEU A 156 -1.552 -1.720 -16.537 1.00 0.00 C ATOM 25 C LEU A 156 -2.953 -1.111 -16.581 1.00 0.00 C ATOM 26 O LEU A 156 -3.752 -1.438 -17.459 1.00 0.00 O ATOM 27 CB LEU A 156 -0.506 -0.611 -16.378 1.00 0.00 C ATOM 28 CG LEU A 156 0.893 -1.082 -15.980 1.00 0.00 C ATOM 29 CD1 LEU A 156 1.814 0.109 -15.769 1.00 0.00 C ATOM 30 CD2 LEU A 156 0.828 -1.937 -14.723 1.00 0.00 C ATOM 0 H LEU A 156 -1.920 -2.280 -18.519 1.00 0.00 H new ATOM 0 HA LEU A 156 -1.489 -2.392 -15.681 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -0.433 -0.066 -17.319 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -0.861 0.095 -15.627 1.00 0.00 H new ATOM 0 HG LEU A 156 1.297 -1.690 -16.789 1.00 0.00 H new ATOM 0 HD11 LEU A 156 2.806 -0.244 -15.486 1.00 0.00 H new ATOM 0 HD12 LEU A 156 1.883 0.684 -16.693 1.00 0.00 H new ATOM 0 HD13 LEU A 156 1.414 0.742 -14.977 1.00 0.00 H new ATOM 0 HD21 LEU A 156 1.832 -2.264 -14.453 1.00 0.00 H new ATOM 0 HD22 LEU A 156 0.405 -1.352 -13.906 1.00 0.00 H new ATOM 0 HD23 LEU A 156 0.200 -2.808 -14.908 1.00 0.00 H new ATOM 42 N GLN A 157 -3.247 -0.229 -15.630 1.00 0.00 N ATOM 43 CA GLN A 157 -4.553 0.418 -15.566 1.00 0.00 C ATOM 44 C GLN A 157 -4.534 1.589 -14.589 1.00 0.00 C ATOM 45 O GLN A 157 -4.957 1.461 -13.440 1.00 0.00 O ATOM 46 CB GLN A 157 -5.625 -0.592 -15.148 1.00 0.00 C ATOM 47 CG GLN A 157 -6.403 -1.174 -16.317 1.00 0.00 C ATOM 48 CD GLN A 157 -7.740 -1.752 -15.898 1.00 0.00 C ATOM 49 OE1 GLN A 157 -8.042 -2.913 -16.177 1.00 0.00 O ATOM 50 NE2 GLN A 157 -8.550 -0.944 -15.224 1.00 0.00 N ATOM 0 H GLN A 157 -2.599 0.054 -14.894 1.00 0.00 H new ATOM 0 HA GLN A 157 -4.790 0.801 -16.559 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -5.151 -1.405 -14.597 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -6.322 -0.107 -14.464 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -6.565 -0.396 -17.063 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -5.808 -1.953 -16.793 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -8.259 0.011 -15.014 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -9.463 -1.278 -14.916 1.00 0.00 H new ATOM 59 N SER A 158 -4.035 2.729 -15.056 1.00 0.00 N ATOM 60 CA SER A 158 -3.955 3.927 -14.228 1.00 0.00 C ATOM 61 C SER A 158 -3.110 3.664 -12.987 1.00 0.00 C ATOM 62 O SER A 158 -3.609 3.706 -11.863 1.00 0.00 O ATOM 63 CB SER A 158 -5.355 4.389 -13.824 1.00 0.00 C ATOM 64 OG SER A 158 -5.878 5.311 -14.765 1.00 0.00 O ATOM 0 H SER A 158 -3.680 2.848 -16.005 1.00 0.00 H new ATOM 0 HA SER A 158 -3.480 4.716 -14.811 1.00 0.00 H new ATOM 0 HB2 SER A 158 -6.018 3.527 -13.747 1.00 0.00 H new ATOM 0 HB3 SER A 158 -5.318 4.852 -12.838 1.00 0.00 H new ATOM 0 HG SER A 158 -6.775 5.590 -14.486 1.00 0.00 H new ATOM 70 N ASP A 159 -1.828 3.381 -13.201 1.00 0.00 N ATOM 71 CA ASP A 159 -0.905 3.099 -12.107 1.00 0.00 C ATOM 72 C ASP A 159 -1.205 1.739 -11.486 1.00 0.00 C ATOM 73 O ASP A 159 -0.357 0.846 -11.482 1.00 0.00 O ATOM 74 CB ASP A 159 -0.978 4.197 -11.039 1.00 0.00 C ATOM 75 CG ASP A 159 0.273 5.054 -11.001 1.00 0.00 C ATOM 76 OD1 ASP A 159 1.079 4.973 -11.952 1.00 0.00 O ATOM 77 OD2 ASP A 159 0.446 5.807 -10.020 1.00 0.00 O ATOM 0 H ASP A 159 -1.404 3.341 -14.128 1.00 0.00 H new ATOM 0 HA ASP A 159 0.106 3.079 -12.515 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -1.843 4.831 -11.233 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -1.131 3.739 -10.062 1.00 0.00 H new ATOM 82 N VAL A 160 -2.418 1.586 -10.968 1.00 0.00 N ATOM 83 CA VAL A 160 -2.845 0.334 -10.343 1.00 0.00 C ATOM 84 C VAL A 160 -2.183 0.140 -8.976 1.00 0.00 C ATOM 85 O VAL A 160 -2.858 -0.139 -7.984 1.00 0.00 O ATOM 86 CB VAL A 160 -2.571 -0.885 -11.267 1.00 0.00 C ATOM 87 CG1 VAL A 160 -1.452 -1.775 -10.736 1.00 0.00 C ATOM 88 CG2 VAL A 160 -3.844 -1.695 -11.467 1.00 0.00 C ATOM 0 H VAL A 160 -3.129 2.317 -10.967 1.00 0.00 H new ATOM 0 HA VAL A 160 -3.922 0.400 -10.189 1.00 0.00 H new ATOM 0 HB VAL A 160 -2.240 -0.492 -12.229 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -1.299 -2.612 -11.417 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -0.532 -1.196 -10.660 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -1.725 -2.154 -9.751 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -3.636 -2.545 -12.116 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -4.202 -2.054 -10.502 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -4.607 -1.066 -11.926 1.00 0.00 H new ATOM 98 N PHE A 161 -0.862 0.298 -8.929 1.00 0.00 N ATOM 99 CA PHE A 161 -0.112 0.152 -7.689 1.00 0.00 C ATOM 100 C PHE A 161 -0.333 1.353 -6.772 1.00 0.00 C ATOM 101 O PHE A 161 0.240 1.428 -5.685 1.00 0.00 O ATOM 102 CB PHE A 161 1.381 -0.024 -7.983 1.00 0.00 C ATOM 103 CG PHE A 161 2.178 -0.546 -6.815 1.00 0.00 C ATOM 104 CD1 PHE A 161 1.609 -1.416 -5.895 1.00 0.00 C ATOM 105 CD2 PHE A 161 3.498 -0.164 -6.640 1.00 0.00 C ATOM 106 CE1 PHE A 161 2.343 -1.892 -4.826 1.00 0.00 C ATOM 107 CE2 PHE A 161 4.236 -0.637 -5.572 1.00 0.00 C ATOM 108 CZ PHE A 161 3.657 -1.502 -4.663 1.00 0.00 C ATOM 0 H PHE A 161 -0.289 0.528 -9.741 1.00 0.00 H new ATOM 0 HA PHE A 161 -0.476 -0.739 -7.178 1.00 0.00 H new ATOM 0 HB2 PHE A 161 1.497 -0.708 -8.824 1.00 0.00 H new ATOM 0 HB3 PHE A 161 1.795 0.935 -8.293 1.00 0.00 H new ATOM 0 HD1 PHE A 161 0.581 -1.724 -6.016 1.00 0.00 H new ATOM 0 HD2 PHE A 161 3.956 0.512 -7.347 1.00 0.00 H new ATOM 0 HE1 PHE A 161 1.889 -2.569 -4.118 1.00 0.00 H new ATOM 0 HE2 PHE A 161 5.264 -0.331 -5.448 1.00 0.00 H new ATOM 0 HZ PHE A 161 4.231 -1.872 -3.827 1.00 0.00 H new ATOM 118 N PHE A 162 -1.171 2.289 -7.215 1.00 0.00 N ATOM 119 CA PHE A 162 -1.474 3.483 -6.436 1.00 0.00 C ATOM 120 C PHE A 162 -2.794 4.112 -6.882 1.00 0.00 C ATOM 121 O PHE A 162 -3.147 5.204 -6.436 1.00 0.00 O ATOM 122 CB PHE A 162 -0.363 4.524 -6.554 1.00 0.00 C ATOM 123 CG PHE A 162 1.018 3.952 -6.727 1.00 0.00 C ATOM 124 CD1 PHE A 162 1.801 3.648 -5.626 1.00 0.00 C ATOM 125 CD2 PHE A 162 1.535 3.729 -7.993 1.00 0.00 C ATOM 126 CE1 PHE A 162 3.072 3.130 -5.783 1.00 0.00 C ATOM 127 CE2 PHE A 162 2.805 3.212 -8.157 1.00 0.00 C ATOM 128 CZ PHE A 162 3.576 2.912 -7.051 1.00 0.00 C ATOM 0 H PHE A 162 -1.652 2.241 -8.113 1.00 0.00 H new ATOM 0 HA PHE A 162 -1.557 3.168 -5.396 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -0.581 5.174 -7.401 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -0.373 5.150 -5.661 1.00 0.00 H new ATOM 0 HD1 PHE A 162 1.413 3.818 -4.632 1.00 0.00 H new ATOM 0 HD2 PHE A 162 0.938 3.962 -8.862 1.00 0.00 H new ATOM 0 HE1 PHE A 162 3.671 2.896 -4.916 1.00 0.00 H new ATOM 0 HE2 PHE A 162 3.195 3.042 -9.150 1.00 0.00 H new ATOM 0 HZ PHE A 162 4.570 2.508 -7.177 1.00 0.00 H new ATOM 138 N LEU A 163 -3.544 3.404 -7.728 1.00 0.00 N ATOM 139 CA LEU A 163 -4.842 3.890 -8.177 1.00 0.00 C ATOM 140 C LEU A 163 -5.822 3.858 -7.009 1.00 0.00 C ATOM 141 O LEU A 163 -6.966 4.299 -7.119 1.00 0.00 O ATOM 142 CB LEU A 163 -5.373 3.021 -9.313 1.00 0.00 C ATOM 143 CG LEU A 163 -6.625 3.560 -10.007 1.00 0.00 C ATOM 144 CD1 LEU A 163 -6.357 4.935 -10.597 1.00 0.00 C ATOM 145 CD2 LEU A 163 -7.091 2.594 -11.088 1.00 0.00 C ATOM 0 H LEU A 163 -3.274 2.498 -8.112 1.00 0.00 H new ATOM 0 HA LEU A 163 -4.732 4.911 -8.541 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -4.586 2.902 -10.058 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -5.593 2.029 -8.919 1.00 0.00 H new ATOM 0 HG LEU A 163 -7.418 3.655 -9.265 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -7.259 5.303 -11.087 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -6.070 5.623 -9.801 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -5.550 4.867 -11.326 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -7.983 2.992 -11.572 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -6.301 2.468 -11.829 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -7.323 1.629 -10.638 1.00 0.00 H new ATOM 157 N PHE A 164 -5.348 3.308 -5.895 1.00 0.00 N ATOM 158 CA PHE A 164 -6.142 3.171 -4.682 1.00 0.00 C ATOM 159 C PHE A 164 -6.270 4.489 -3.909 1.00 0.00 C ATOM 160 O PHE A 164 -6.632 4.483 -2.732 1.00 0.00 O ATOM 161 CB PHE A 164 -5.489 2.122 -3.784 1.00 0.00 C ATOM 162 CG PHE A 164 -6.268 1.821 -2.535 1.00 0.00 C ATOM 163 CD1 PHE A 164 -7.618 1.516 -2.602 1.00 0.00 C ATOM 164 CD2 PHE A 164 -5.650 1.847 -1.296 1.00 0.00 C ATOM 165 CE1 PHE A 164 -8.337 1.240 -1.455 1.00 0.00 C ATOM 166 CE2 PHE A 164 -6.364 1.572 -0.145 1.00 0.00 C ATOM 167 CZ PHE A 164 -7.710 1.268 -0.225 1.00 0.00 C ATOM 0 H PHE A 164 -4.399 2.944 -5.810 1.00 0.00 H new ATOM 0 HA PHE A 164 -7.148 2.869 -4.975 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -5.361 1.200 -4.352 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -4.493 2.466 -3.505 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -8.114 1.494 -3.561 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -4.599 2.085 -1.228 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -9.389 1.003 -1.520 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -5.871 1.595 0.816 1.00 0.00 H new ATOM 0 HZ PHE A 164 -8.270 1.053 0.673 1.00 0.00 H new ATOM 177 N LEU A 165 -5.979 5.618 -4.568 1.00 0.00 N ATOM 178 CA LEU A 165 -6.077 6.941 -3.938 1.00 0.00 C ATOM 179 C LEU A 165 -4.807 7.307 -3.183 1.00 0.00 C ATOM 180 O LEU A 165 -4.542 8.485 -2.939 1.00 0.00 O ATOM 181 CB LEU A 165 -7.258 7.013 -2.965 1.00 0.00 C ATOM 182 CG LEU A 165 -8.078 8.302 -3.031 1.00 0.00 C ATOM 183 CD1 LEU A 165 -7.176 9.518 -2.892 1.00 0.00 C ATOM 184 CD2 LEU A 165 -8.864 8.364 -4.332 1.00 0.00 C ATOM 0 H LEU A 165 -5.673 5.641 -5.541 1.00 0.00 H new ATOM 0 HA LEU A 165 -6.228 7.651 -4.751 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -7.920 6.170 -3.160 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -6.880 6.894 -1.950 1.00 0.00 H new ATOM 0 HG LEU A 165 -8.784 8.305 -2.201 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -7.778 10.425 -2.941 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -6.657 9.479 -1.934 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -6.445 9.523 -3.701 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -9.443 9.287 -4.364 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -8.174 8.339 -5.175 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -9.539 7.510 -4.390 1.00 0.00 H new ATOM 196 N LEU A 166 -4.041 6.304 -2.785 1.00 0.00 N ATOM 197 CA LEU A 166 -2.828 6.547 -2.027 1.00 0.00 C ATOM 198 C LEU A 166 -1.871 5.361 -2.141 1.00 0.00 C ATOM 199 O LEU A 166 -2.304 4.213 -2.247 1.00 0.00 O ATOM 200 CB LEU A 166 -3.208 6.825 -0.567 1.00 0.00 C ATOM 201 CG LEU A 166 -2.972 5.676 0.419 1.00 0.00 C ATOM 202 CD1 LEU A 166 -1.537 5.689 0.921 1.00 0.00 C ATOM 203 CD2 LEU A 166 -3.947 5.765 1.583 1.00 0.00 C ATOM 0 H LEU A 166 -4.237 5.321 -2.973 1.00 0.00 H new ATOM 0 HA LEU A 166 -2.307 7.415 -2.431 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -2.644 7.693 -0.225 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -4.263 7.096 -0.532 1.00 0.00 H new ATOM 0 HG LEU A 166 -3.144 4.734 -0.102 1.00 0.00 H new ATOM 0 HD11 LEU A 166 -1.389 4.866 1.620 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -0.856 5.576 0.078 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -1.337 6.634 1.426 1.00 0.00 H new ATOM 0 HD21 LEU A 166 -3.765 4.941 2.274 1.00 0.00 H new ATOM 0 HD22 LEU A 166 -3.807 6.712 2.103 1.00 0.00 H new ATOM 0 HD23 LEU A 166 -4.968 5.705 1.207 1.00 0.00 H new ATOM 215 N PRO A 167 -0.554 5.624 -2.138 1.00 0.00 N ATOM 216 CA PRO A 167 0.458 4.574 -2.259 1.00 0.00 C ATOM 217 C PRO A 167 0.636 3.761 -0.981 1.00 0.00 C ATOM 218 O PRO A 167 1.038 4.291 0.055 1.00 0.00 O ATOM 219 CB PRO A 167 1.735 5.347 -2.569 1.00 0.00 C ATOM 220 CG PRO A 167 1.528 6.681 -1.939 1.00 0.00 C ATOM 221 CD PRO A 167 0.052 6.967 -2.034 1.00 0.00 C ATOM 0 HA PRO A 167 0.180 3.843 -3.018 1.00 0.00 H new ATOM 0 HB2 PRO A 167 2.611 4.846 -2.158 1.00 0.00 H new ATOM 0 HB3 PRO A 167 1.894 5.436 -3.644 1.00 0.00 H new ATOM 0 HG2 PRO A 167 1.857 6.676 -0.900 1.00 0.00 H new ATOM 0 HG3 PRO A 167 2.107 7.448 -2.453 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -0.310 7.504 -1.157 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -0.183 7.582 -2.903 1.00 0.00 H new ATOM 229 N PRO A 168 0.346 2.451 -1.042 1.00 0.00 N ATOM 230 CA PRO A 168 0.478 1.547 0.098 1.00 0.00 C ATOM 231 C PRO A 168 1.877 0.942 0.203 1.00 0.00 C ATOM 232 O PRO A 168 2.049 -0.157 0.728 1.00 0.00 O ATOM 233 CB PRO A 168 -0.537 0.464 -0.244 1.00 0.00 C ATOM 234 CG PRO A 168 -0.450 0.355 -1.730 1.00 0.00 C ATOM 235 CD PRO A 168 -0.139 1.737 -2.241 1.00 0.00 C ATOM 0 HA PRO A 168 0.316 2.045 1.054 1.00 0.00 H new ATOM 0 HB2 PRO A 168 -0.294 -0.481 0.242 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -1.541 0.739 0.079 1.00 0.00 H new ATOM 0 HG2 PRO A 168 0.327 -0.351 -2.023 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -1.388 -0.012 -2.148 1.00 0.00 H new ATOM 0 HD2 PRO A 168 0.617 1.713 -3.026 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -1.022 2.216 -2.663 1.00 0.00 H new ATOM 243 N ILE A 169 2.871 1.657 -0.313 1.00 0.00 N ATOM 244 CA ILE A 169 4.249 1.183 -0.290 1.00 0.00 C ATOM 245 C ILE A 169 4.850 1.276 1.107 1.00 0.00 C ATOM 246 O ILE A 169 5.626 0.418 1.517 1.00 0.00 O ATOM 247 CB ILE A 169 5.123 1.985 -1.279 1.00 0.00 C ATOM 248 CG1 ILE A 169 6.253 1.111 -1.823 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.683 3.244 -0.627 1.00 0.00 C ATOM 250 CD1 ILE A 169 7.199 0.612 -0.754 1.00 0.00 C ATOM 0 H ILE A 169 2.747 2.569 -0.753 1.00 0.00 H new ATOM 0 HA ILE A 169 4.232 0.136 -0.592 1.00 0.00 H new ATOM 0 HB ILE A 169 4.491 2.295 -2.111 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.822 0.256 -2.343 1.00 0.00 H new ATOM 0 HG13 ILE A 169 6.819 1.680 -2.561 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.294 3.787 -1.349 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.861 3.879 -0.297 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.295 2.968 0.231 1.00 0.00 H new ATOM 0 HD11 ILE A 169 7.975 -0.001 -1.212 1.00 0.00 H new ATOM 0 HD12 ILE A 169 7.659 1.462 -0.249 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.646 0.015 -0.029 1.00 0.00 H new ATOM 262 N ILE A 170 4.492 2.334 1.819 1.00 0.00 N ATOM 263 CA ILE A 170 4.997 2.570 3.169 1.00 0.00 C ATOM 264 C ILE A 170 4.343 1.643 4.191 1.00 0.00 C ATOM 265 O ILE A 170 5.028 0.912 4.906 1.00 0.00 O ATOM 266 CB ILE A 170 4.767 4.029 3.606 1.00 0.00 C ATOM 267 CG1 ILE A 170 5.203 4.994 2.500 1.00 0.00 C ATOM 268 CG2 ILE A 170 5.514 4.320 4.899 1.00 0.00 C ATOM 269 CD1 ILE A 170 4.045 5.644 1.775 1.00 0.00 C ATOM 0 H ILE A 170 3.848 3.050 1.483 1.00 0.00 H new ATOM 0 HA ILE A 170 6.067 2.363 3.136 1.00 0.00 H new ATOM 0 HB ILE A 170 3.702 4.174 3.786 1.00 0.00 H new ATOM 0 HG12 ILE A 170 5.832 5.771 2.934 1.00 0.00 H new ATOM 0 HG13 ILE A 170 5.816 4.454 1.778 1.00 0.00 H new ATOM 0 HG21 ILE A 170 5.341 5.355 5.194 1.00 0.00 H new ATOM 0 HG22 ILE A 170 5.156 3.654 5.684 1.00 0.00 H new ATOM 0 HG23 ILE A 170 6.581 4.160 4.747 1.00 0.00 H new ATOM 0 HD11 ILE A 170 4.428 6.314 1.006 1.00 0.00 H new ATOM 0 HD12 ILE A 170 3.428 4.874 1.311 1.00 0.00 H new ATOM 0 HD13 ILE A 170 3.444 6.212 2.485 1.00 0.00 H new ATOM 281 N LEU A 171 3.017 1.682 4.263 1.00 0.00 N ATOM 282 CA LEU A 171 2.286 0.844 5.209 1.00 0.00 C ATOM 283 C LEU A 171 2.437 -0.631 4.855 1.00 0.00 C ATOM 284 O LEU A 171 2.830 -1.445 5.691 1.00 0.00 O ATOM 285 CB LEU A 171 0.800 1.226 5.238 1.00 0.00 C ATOM 286 CG LEU A 171 0.207 1.674 3.897 1.00 0.00 C ATOM 287 CD1 LEU A 171 -1.138 1.007 3.656 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.069 3.189 3.855 1.00 0.00 C ATOM 0 H LEU A 171 2.429 2.280 3.683 1.00 0.00 H new ATOM 0 HA LEU A 171 2.710 1.010 6.199 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.230 0.370 5.600 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.663 2.029 5.962 1.00 0.00 H new ATOM 0 HG LEU A 171 0.887 1.368 3.102 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -1.542 1.338 2.699 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -1.010 -0.075 3.641 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -1.828 1.279 4.455 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -0.353 3.489 2.896 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.589 3.517 4.660 1.00 0.00 H new ATOM 0 HD23 LEU A 171 1.050 3.647 3.979 1.00 0.00 H new ATOM 300 N ASP A 172 2.127 -0.967 3.609 1.00 0.00 N ATOM 301 CA ASP A 172 2.228 -2.340 3.128 1.00 0.00 C ATOM 302 C ASP A 172 3.679 -2.753 2.876 1.00 0.00 C ATOM 303 O ASP A 172 3.932 -3.826 2.328 1.00 0.00 O ATOM 304 CB ASP A 172 1.408 -2.517 1.849 1.00 0.00 C ATOM 305 CG ASP A 172 0.765 -3.887 1.760 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.224 -4.127 2.483 1.00 0.00 O ATOM 307 OD2 ASP A 172 1.252 -4.721 0.967 1.00 0.00 O ATOM 0 H ASP A 172 1.801 -0.302 2.908 1.00 0.00 H new ATOM 0 HA ASP A 172 1.828 -2.987 3.909 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.633 -1.752 1.809 1.00 0.00 H new ATOM 0 HB3 ASP A 172 2.052 -2.364 0.983 1.00 0.00 H new ATOM 312 N ALA A 173 4.633 -1.915 3.284 1.00 0.00 N ATOM 313 CA ALA A 173 6.041 -2.235 3.097 1.00 0.00 C ATOM 314 C ALA A 173 6.438 -3.340 4.062 1.00 0.00 C ATOM 315 O ALA A 173 6.705 -4.471 3.659 1.00 0.00 O ATOM 316 CB ALA A 173 6.906 -1.002 3.317 1.00 0.00 C ATOM 0 H ALA A 173 4.456 -1.020 3.741 1.00 0.00 H new ATOM 0 HA ALA A 173 6.196 -2.576 2.073 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.954 -1.263 3.173 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.623 -0.227 2.604 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.761 -0.632 4.332 1.00 0.00 H new ATOM 322 N GLY A 174 6.434 -3.005 5.345 1.00 0.00 N ATOM 323 CA GLY A 174 6.751 -3.974 6.371 1.00 0.00 C ATOM 324 C GLY A 174 5.572 -4.190 7.302 1.00 0.00 C ATOM 325 O GLY A 174 5.696 -4.866 8.319 1.00 0.00 O ATOM 0 H GLY A 174 6.215 -2.072 5.694 1.00 0.00 H new ATOM 0 HA2 GLY A 174 7.031 -4.920 5.908 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.613 -3.633 6.944 1.00 0.00 H new ATOM 329 N TYR A 175 4.424 -3.610 6.927 1.00 0.00 N ATOM 330 CA TYR A 175 3.184 -3.701 7.679 1.00 0.00 C ATOM 331 C TYR A 175 3.373 -3.269 9.130 1.00 0.00 C ATOM 332 O TYR A 175 2.789 -2.282 9.575 1.00 0.00 O ATOM 333 CB TYR A 175 2.603 -5.114 7.603 1.00 0.00 C ATOM 334 CG TYR A 175 3.484 -6.126 6.900 1.00 0.00 C ATOM 335 CD1 TYR A 175 3.578 -6.143 5.513 1.00 0.00 C ATOM 336 CD2 TYR A 175 4.218 -7.061 7.619 1.00 0.00 C ATOM 337 CE1 TYR A 175 4.379 -7.063 4.864 1.00 0.00 C ATOM 338 CE2 TYR A 175 5.021 -7.983 6.976 1.00 0.00 C ATOM 339 CZ TYR A 175 5.098 -7.980 5.599 1.00 0.00 C ATOM 340 OH TYR A 175 5.898 -8.898 4.956 1.00 0.00 O ATOM 0 H TYR A 175 4.339 -3.056 6.075 1.00 0.00 H new ATOM 0 HA TYR A 175 2.473 -3.013 7.222 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.406 -5.466 8.616 1.00 0.00 H new ATOM 0 HB3 TYR A 175 1.643 -5.070 7.089 1.00 0.00 H new ATOM 0 HD1 TYR A 175 3.016 -5.426 4.934 1.00 0.00 H new ATOM 0 HD2 TYR A 175 4.160 -7.067 8.697 1.00 0.00 H new ATOM 0 HE1 TYR A 175 4.441 -7.063 3.786 1.00 0.00 H new ATOM 0 HE2 TYR A 175 5.586 -8.703 7.549 1.00 0.00 H new ATOM 0 HH TYR A 175 6.337 -9.471 5.619 1.00 0.00 H new ATOM 350 N PHE A 176 4.195 -4.008 9.853 1.00 0.00 N ATOM 351 CA PHE A 176 4.474 -3.705 11.252 1.00 0.00 C ATOM 352 C PHE A 176 5.833 -3.022 11.412 1.00 0.00 C ATOM 353 O PHE A 176 6.245 -2.701 12.527 1.00 0.00 O ATOM 354 CB PHE A 176 4.435 -4.986 12.087 1.00 0.00 C ATOM 355 CG PHE A 176 4.477 -4.737 13.568 1.00 0.00 C ATOM 356 CD1 PHE A 176 3.693 -3.747 14.140 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.302 -5.492 14.387 1.00 0.00 C ATOM 358 CE1 PHE A 176 3.731 -3.517 15.502 1.00 0.00 C ATOM 359 CE2 PHE A 176 5.343 -5.264 15.750 1.00 0.00 C ATOM 360 CZ PHE A 176 4.557 -4.276 16.308 1.00 0.00 C ATOM 0 H PHE A 176 4.685 -4.828 9.495 1.00 0.00 H new ATOM 0 HA PHE A 176 3.704 -3.019 11.606 1.00 0.00 H new ATOM 0 HB2 PHE A 176 3.528 -5.540 11.845 1.00 0.00 H new ATOM 0 HB3 PHE A 176 5.279 -5.618 11.809 1.00 0.00 H new ATOM 0 HD1 PHE A 176 3.046 -3.150 13.515 1.00 0.00 H new ATOM 0 HD2 PHE A 176 5.919 -6.266 13.956 1.00 0.00 H new ATOM 0 HE1 PHE A 176 3.115 -2.744 15.936 1.00 0.00 H new ATOM 0 HE2 PHE A 176 5.990 -5.859 16.378 1.00 0.00 H new ATOM 0 HZ PHE A 176 4.588 -4.097 17.373 1.00 0.00 H new ATOM 370 N LEU A 177 6.529 -2.804 10.297 1.00 0.00 N ATOM 371 CA LEU A 177 7.839 -2.164 10.326 1.00 0.00 C ATOM 372 C LEU A 177 7.720 -0.639 10.365 1.00 0.00 C ATOM 373 O LEU A 177 8.433 0.021 11.120 1.00 0.00 O ATOM 374 CB LEU A 177 8.674 -2.595 9.118 1.00 0.00 C ATOM 375 CG LEU A 177 8.889 -4.103 8.985 1.00 0.00 C ATOM 376 CD1 LEU A 177 9.799 -4.410 7.805 1.00 0.00 C ATOM 377 CD2 LEU A 177 9.469 -4.674 10.270 1.00 0.00 C ATOM 0 H LEU A 177 6.206 -3.062 9.364 1.00 0.00 H new ATOM 0 HA LEU A 177 8.340 -2.486 11.239 1.00 0.00 H new ATOM 0 HB2 LEU A 177 8.189 -2.231 8.212 1.00 0.00 H new ATOM 0 HB3 LEU A 177 9.648 -2.108 9.176 1.00 0.00 H new ATOM 0 HG LEU A 177 7.923 -4.574 8.805 1.00 0.00 H new ATOM 0 HD11 LEU A 177 9.941 -5.488 7.726 1.00 0.00 H new ATOM 0 HD12 LEU A 177 9.344 -4.035 6.888 1.00 0.00 H new ATOM 0 HD13 LEU A 177 10.765 -3.927 7.955 1.00 0.00 H new ATOM 0 HD21 LEU A 177 9.615 -5.748 10.157 1.00 0.00 H new ATOM 0 HD22 LEU A 177 10.426 -4.197 10.480 1.00 0.00 H new ATOM 0 HD23 LEU A 177 8.781 -4.486 11.095 1.00 0.00 H new ATOM 389 N PRO A 178 6.821 -0.052 9.549 1.00 0.00 N ATOM 390 CA PRO A 178 6.631 1.404 9.507 1.00 0.00 C ATOM 391 C PRO A 178 6.252 1.977 10.872 1.00 0.00 C ATOM 392 O PRO A 178 6.578 1.400 11.909 1.00 0.00 O ATOM 393 CB PRO A 178 5.484 1.592 8.507 1.00 0.00 C ATOM 394 CG PRO A 178 5.482 0.350 7.686 1.00 0.00 C ATOM 395 CD PRO A 178 5.926 -0.749 8.607 1.00 0.00 C ATOM 0 HA PRO A 178 7.545 1.925 9.223 1.00 0.00 H new ATOM 0 HB2 PRO A 178 4.532 1.728 9.020 1.00 0.00 H new ATOM 0 HB3 PRO A 178 5.641 2.475 7.887 1.00 0.00 H new ATOM 0 HG2 PRO A 178 4.489 0.147 7.286 1.00 0.00 H new ATOM 0 HG3 PRO A 178 6.156 0.443 6.834 1.00 0.00 H new ATOM 0 HD2 PRO A 178 5.082 -1.212 9.119 1.00 0.00 H new ATOM 0 HD3 PRO A 178 6.445 -1.542 8.068 1.00 0.00 H new ATOM 403 N LEU A 179 5.569 3.120 10.864 1.00 0.00 N ATOM 404 CA LEU A 179 5.151 3.777 12.098 1.00 0.00 C ATOM 405 C LEU A 179 6.353 4.378 12.814 1.00 0.00 C ATOM 406 O LEU A 179 6.740 3.928 13.892 1.00 0.00 O ATOM 407 CB LEU A 179 4.419 2.797 13.026 1.00 0.00 C ATOM 408 CG LEU A 179 3.264 2.010 12.389 1.00 0.00 C ATOM 409 CD1 LEU A 179 2.574 2.829 11.306 1.00 0.00 C ATOM 410 CD2 LEU A 179 3.767 0.691 11.822 1.00 0.00 C ATOM 0 H LEU A 179 5.293 3.611 10.013 1.00 0.00 H new ATOM 0 HA LEU A 179 4.460 4.577 11.834 1.00 0.00 H new ATOM 0 HB2 LEU A 179 5.146 2.086 13.418 1.00 0.00 H new ATOM 0 HB3 LEU A 179 4.028 3.355 13.877 1.00 0.00 H new ATOM 0 HG LEU A 179 2.531 1.797 13.167 1.00 0.00 H new ATOM 0 HD11 LEU A 179 1.761 2.247 10.872 1.00 0.00 H new ATOM 0 HD12 LEU A 179 2.173 3.744 11.742 1.00 0.00 H new ATOM 0 HD13 LEU A 179 3.294 3.083 10.528 1.00 0.00 H new ATOM 0 HD21 LEU A 179 2.935 0.147 11.375 1.00 0.00 H new ATOM 0 HD22 LEU A 179 4.523 0.887 11.062 1.00 0.00 H new ATOM 0 HD23 LEU A 179 4.203 0.094 12.623 1.00 0.00 H new ATOM 422 N ARG A 180 6.944 5.396 12.199 1.00 0.00 N ATOM 423 CA ARG A 180 8.110 6.061 12.767 1.00 0.00 C ATOM 424 C ARG A 180 9.286 5.094 12.855 1.00 0.00 C ATOM 425 O ARG A 180 9.809 4.828 13.938 1.00 0.00 O ATOM 426 CB ARG A 180 7.782 6.619 14.156 1.00 0.00 C ATOM 427 CG ARG A 180 6.525 7.473 14.185 1.00 0.00 C ATOM 428 CD ARG A 180 6.654 8.691 13.282 1.00 0.00 C ATOM 429 NE ARG A 180 5.513 8.828 12.380 1.00 0.00 N ATOM 430 CZ ARG A 180 4.315 9.266 12.761 1.00 0.00 C ATOM 431 NH1 ARG A 180 4.098 9.609 14.025 1.00 0.00 N ATOM 432 NH2 ARG A 180 3.332 9.362 11.877 1.00 0.00 N ATOM 0 H ARG A 180 6.634 5.779 11.306 1.00 0.00 H new ATOM 0 HA ARG A 180 8.387 6.888 12.113 1.00 0.00 H new ATOM 0 HB2 ARG A 180 7.664 5.790 14.854 1.00 0.00 H new ATOM 0 HB3 ARG A 180 8.624 7.214 14.508 1.00 0.00 H new ATOM 0 HG2 ARG A 180 5.670 6.874 13.869 1.00 0.00 H new ATOM 0 HG3 ARG A 180 6.328 7.796 15.207 1.00 0.00 H new ATOM 0 HD2 ARG A 180 6.742 9.588 13.894 1.00 0.00 H new ATOM 0 HD3 ARG A 180 7.571 8.613 12.697 1.00 0.00 H new ATOM 0 HE ARG A 180 5.642 8.573 11.401 1.00 0.00 H new ATOM 0 HH11 ARG A 180 4.851 9.538 14.709 1.00 0.00 H new ATOM 0 HH12 ARG A 180 3.178 9.944 14.312 1.00 0.00 H new ATOM 0 HH21 ARG A 180 3.493 9.100 10.904 1.00 0.00 H new ATOM 0 HH22 ARG A 180 2.414 9.698 12.169 1.00 0.00 H new HETATM 446 N HSL A 181 9.697 4.558 11.649 1.00 0.00 N HETATM 447 CA HSL A 181 10.796 3.622 11.553 1.00 0.00 C HETATM 448 C HSL A 181 11.941 4.160 10.704 1.00 0.00 C HETATM 449 O HSL A 181 12.731 5.024 11.004 1.00 0.00 O HETATM 450 CB HSL A 181 10.437 2.317 10.859 1.00 0.00 C HETATM 451 CG HSL A 181 10.923 2.562 9.439 1.00 0.00 C HETATM 452 OD HSL A 181 11.950 3.516 9.526 1.00 0.00 O HETATM 0 HG3 HSL A 181 11.289 1.639 8.990 1.00 0.00 H new HETATM 0 HG2 HSL A 181 10.111 2.923 8.808 1.00 0.00 H new HETATM 0 HB3 HSL A 181 10.934 1.462 11.317 1.00 0.00 H new HETATM 0 HB2 HSL A 181 9.366 2.119 10.894 1.00 0.00 H new HETATM 0 HA HSL A 181 11.065 3.465 12.598 1.00 0.00 H new TER 459 HSL A 181