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 7:sc= 1.26 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 4.262 11.847 -10.567 1.00 0.00 N ATOM 2 CA PHE A 155 5.280 12.305 -9.585 1.00 0.00 C ATOM 3 C PHE A 155 4.646 12.622 -8.237 1.00 0.00 C ATOM 4 O PHE A 155 4.788 11.859 -7.282 1.00 0.00 O ATOM 5 CB PHE A 155 5.986 13.541 -10.151 1.00 0.00 C ATOM 6 CG PHE A 155 7.440 13.626 -9.780 1.00 0.00 C ATOM 7 CD1 PHE A 155 7.852 13.370 -8.482 1.00 0.00 C ATOM 8 CD2 PHE A 155 8.391 13.965 -10.728 1.00 0.00 C ATOM 9 CE1 PHE A 155 9.189 13.450 -8.138 1.00 0.00 C ATOM 10 CE2 PHE A 155 9.728 14.047 -10.389 1.00 0.00 C ATOM 11 CZ PHE A 155 10.127 13.789 -9.092 1.00 0.00 C ATOM 0 HA PHE A 155 6.003 11.506 -9.421 1.00 0.00 H new ATOM 0 HB2 PHE A 155 5.897 13.535 -11.237 1.00 0.00 H new ATOM 0 HB3 PHE A 155 5.476 14.436 -9.794 1.00 0.00 H new ATOM 0 HD1 PHE A 155 7.122 13.105 -7.732 1.00 0.00 H new ATOM 0 HD2 PHE A 155 8.084 14.168 -11.744 1.00 0.00 H new ATOM 0 HE1 PHE A 155 9.499 13.247 -7.123 1.00 0.00 H new ATOM 0 HE2 PHE A 155 10.460 14.312 -11.137 1.00 0.00 H new ATOM 0 HZ PHE A 155 11.171 13.852 -8.825 1.00 0.00 H new ATOM 23 N LEU A 156 3.950 13.751 -8.163 1.00 0.00 N ATOM 24 CA LEU A 156 3.300 14.168 -6.933 1.00 0.00 C ATOM 25 C LEU A 156 2.383 15.362 -7.183 1.00 0.00 C ATOM 26 O LEU A 156 2.752 16.505 -6.921 1.00 0.00 O ATOM 27 CB LEU A 156 4.358 14.524 -5.883 1.00 0.00 C ATOM 28 CG LEU A 156 4.819 13.374 -4.979 1.00 0.00 C ATOM 29 CD1 LEU A 156 5.393 13.922 -3.683 1.00 0.00 C ATOM 30 CD2 LEU A 156 3.676 12.413 -4.687 1.00 0.00 C ATOM 0 H LEU A 156 3.823 14.394 -8.945 1.00 0.00 H new ATOM 0 HA LEU A 156 2.691 13.343 -6.564 1.00 0.00 H new ATOM 0 HB2 LEU A 156 5.230 14.928 -6.397 1.00 0.00 H new ATOM 0 HB3 LEU A 156 3.962 15.320 -5.252 1.00 0.00 H new ATOM 0 HG LEU A 156 5.597 12.821 -5.505 1.00 0.00 H new ATOM 0 HD11 LEU A 156 5.717 13.096 -3.050 1.00 0.00 H new ATOM 0 HD12 LEU A 156 6.245 14.564 -3.905 1.00 0.00 H new ATOM 0 HD13 LEU A 156 4.629 14.500 -3.163 1.00 0.00 H new ATOM 0 HD21 LEU A 156 4.033 11.608 -4.044 1.00 0.00 H new ATOM 0 HD22 LEU A 156 2.870 12.948 -4.185 1.00 0.00 H new ATOM 0 HD23 LEU A 156 3.306 11.993 -5.622 1.00 0.00 H new ATOM 42 N GLN A 157 1.185 15.089 -7.690 1.00 0.00 N ATOM 43 CA GLN A 157 0.220 16.146 -7.969 1.00 0.00 C ATOM 44 C GLN A 157 -1.150 15.567 -8.290 1.00 0.00 C ATOM 45 O GLN A 157 -1.607 15.603 -9.433 1.00 0.00 O ATOM 46 CB GLN A 157 0.706 17.022 -9.124 1.00 0.00 C ATOM 47 CG GLN A 157 1.010 16.242 -10.392 1.00 0.00 C ATOM 48 CD GLN A 157 1.837 17.039 -11.381 1.00 0.00 C ATOM 49 OE1 GLN A 157 1.353 17.999 -11.981 1.00 0.00 O ATOM 50 NE2 GLN A 157 3.093 16.646 -11.554 1.00 0.00 N ATOM 0 H GLN A 157 0.860 14.149 -7.915 1.00 0.00 H new ATOM 0 HA GLN A 157 0.128 16.761 -7.074 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -0.052 17.774 -9.343 1.00 0.00 H new ATOM 0 HB3 GLN A 157 1.604 17.556 -8.812 1.00 0.00 H new ATOM 0 HG2 GLN A 157 1.542 15.327 -10.133 1.00 0.00 H new ATOM 0 HG3 GLN A 157 0.074 15.943 -10.864 1.00 0.00 H new ATOM 0 HE21 GLN A 157 3.453 15.845 -11.036 1.00 0.00 H new ATOM 0 HE22 GLN A 157 3.699 17.145 -12.205 1.00 0.00 H new ATOM 59 N SER A 158 -1.799 15.038 -7.264 1.00 0.00 N ATOM 60 CA SER A 158 -3.121 14.450 -7.401 1.00 0.00 C ATOM 61 C SER A 158 -3.734 14.247 -6.023 1.00 0.00 C ATOM 62 O SER A 158 -4.245 13.173 -5.706 1.00 0.00 O ATOM 63 CB SER A 158 -3.036 13.118 -8.146 1.00 0.00 C ATOM 64 OG SER A 158 -2.882 13.322 -9.540 1.00 0.00 O ATOM 0 H SER A 158 -1.425 15.005 -6.316 1.00 0.00 H new ATOM 0 HA SER A 158 -3.754 15.125 -7.977 1.00 0.00 H new ATOM 0 HB2 SER A 158 -2.195 12.538 -7.765 1.00 0.00 H new ATOM 0 HB3 SER A 158 -3.937 12.535 -7.958 1.00 0.00 H new ATOM 0 HG SER A 158 -2.757 14.277 -9.719 1.00 0.00 H new ATOM 70 N ASP A 159 -3.658 15.290 -5.200 1.00 0.00 N ATOM 71 CA ASP A 159 -4.180 15.244 -3.838 1.00 0.00 C ATOM 72 C ASP A 159 -3.235 14.465 -2.928 1.00 0.00 C ATOM 73 O ASP A 159 -2.754 14.992 -1.925 1.00 0.00 O ATOM 74 CB ASP A 159 -5.577 14.611 -3.810 1.00 0.00 C ATOM 75 CG ASP A 159 -6.572 15.447 -3.030 1.00 0.00 C ATOM 76 OD1 ASP A 159 -6.284 15.774 -1.859 1.00 0.00 O ATOM 77 OD2 ASP A 159 -7.640 15.774 -3.589 1.00 0.00 O ATOM 0 H ASP A 159 -3.237 16.183 -5.456 1.00 0.00 H new ATOM 0 HA ASP A 159 -4.256 16.268 -3.472 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -5.936 14.482 -4.831 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -5.514 13.617 -3.367 1.00 0.00 H new ATOM 82 N VAL A 160 -2.971 13.213 -3.287 1.00 0.00 N ATOM 83 CA VAL A 160 -2.077 12.350 -2.512 1.00 0.00 C ATOM 84 C VAL A 160 -2.713 11.925 -1.183 1.00 0.00 C ATOM 85 O VAL A 160 -2.695 10.747 -0.825 1.00 0.00 O ATOM 86 CB VAL A 160 -0.701 13.031 -2.269 1.00 0.00 C ATOM 87 CG1 VAL A 160 -0.526 13.475 -0.819 1.00 0.00 C ATOM 88 CG2 VAL A 160 0.428 12.097 -2.678 1.00 0.00 C ATOM 0 H VAL A 160 -3.365 12.768 -4.116 1.00 0.00 H new ATOM 0 HA VAL A 160 -1.909 11.450 -3.104 1.00 0.00 H new ATOM 0 HB VAL A 160 -0.667 13.928 -2.887 1.00 0.00 H new ATOM 0 HG11 VAL A 160 0.450 13.945 -0.698 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -1.308 14.189 -0.560 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -0.595 12.608 -0.162 1.00 0.00 H new ATOM 0 HG21 VAL A 160 1.386 12.586 -2.503 1.00 0.00 H new ATOM 0 HG22 VAL A 160 0.375 11.182 -2.089 1.00 0.00 H new ATOM 0 HG23 VAL A 160 0.333 11.853 -3.736 1.00 0.00 H new ATOM 98 N PHE A 161 -3.267 12.892 -0.456 1.00 0.00 N ATOM 99 CA PHE A 161 -3.904 12.631 0.831 1.00 0.00 C ATOM 100 C PHE A 161 -5.251 11.926 0.669 1.00 0.00 C ATOM 101 O PHE A 161 -5.924 11.633 1.657 1.00 0.00 O ATOM 102 CB PHE A 161 -4.090 13.941 1.601 1.00 0.00 C ATOM 103 CG PHE A 161 -3.079 14.144 2.692 1.00 0.00 C ATOM 104 CD1 PHE A 161 -1.740 13.859 2.478 1.00 0.00 C ATOM 105 CD2 PHE A 161 -3.468 14.622 3.934 1.00 0.00 C ATOM 106 CE1 PHE A 161 -0.808 14.045 3.481 1.00 0.00 C ATOM 107 CE2 PHE A 161 -2.540 14.810 4.941 1.00 0.00 C ATOM 108 CZ PHE A 161 -1.209 14.521 4.714 1.00 0.00 C ATOM 0 H PHE A 161 -3.287 13.871 -0.740 1.00 0.00 H new ATOM 0 HA PHE A 161 -3.248 11.966 1.393 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -4.031 14.775 0.902 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -5.090 13.959 2.035 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -1.421 13.487 1.516 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -4.508 14.850 4.117 1.00 0.00 H new ATOM 0 HE1 PHE A 161 0.233 13.819 3.301 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -2.856 15.183 5.904 1.00 0.00 H new ATOM 0 HZ PHE A 161 -0.482 14.667 5.500 1.00 0.00 H new ATOM 118 N PHE A 162 -5.646 11.656 -0.572 1.00 0.00 N ATOM 119 CA PHE A 162 -6.915 10.988 -0.831 1.00 0.00 C ATOM 120 C PHE A 162 -7.009 10.491 -2.270 1.00 0.00 C ATOM 121 O PHE A 162 -8.085 10.105 -2.727 1.00 0.00 O ATOM 122 CB PHE A 162 -8.083 11.929 -0.540 1.00 0.00 C ATOM 123 CG PHE A 162 -8.573 11.858 0.877 1.00 0.00 C ATOM 124 CD1 PHE A 162 -8.960 10.647 1.429 1.00 0.00 C ATOM 125 CD2 PHE A 162 -8.648 13.000 1.658 1.00 0.00 C ATOM 126 CE1 PHE A 162 -9.413 10.577 2.732 1.00 0.00 C ATOM 127 CE2 PHE A 162 -9.101 12.936 2.962 1.00 0.00 C ATOM 128 CZ PHE A 162 -9.483 11.722 3.500 1.00 0.00 C ATOM 0 H PHE A 162 -5.109 11.888 -1.408 1.00 0.00 H new ATOM 0 HA PHE A 162 -6.967 10.125 -0.168 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -7.778 12.952 -0.759 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -8.907 11.691 -1.213 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -8.907 9.748 0.833 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -8.349 13.951 1.243 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -9.712 9.627 3.150 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -9.156 13.834 3.560 1.00 0.00 H new ATOM 0 HZ PHE A 162 -9.836 11.669 4.519 1.00 0.00 H new ATOM 138 N LEU A 163 -5.883 10.469 -2.977 1.00 0.00 N ATOM 139 CA LEU A 163 -5.864 9.983 -4.342 1.00 0.00 C ATOM 140 C LEU A 163 -6.163 8.497 -4.335 1.00 0.00 C ATOM 141 O LEU A 163 -6.864 7.976 -5.201 1.00 0.00 O ATOM 142 CB LEU A 163 -4.498 10.236 -4.973 1.00 0.00 C ATOM 143 CG LEU A 163 -4.502 10.372 -6.490 1.00 0.00 C ATOM 144 CD1 LEU A 163 -3.080 10.356 -7.024 1.00 0.00 C ATOM 145 CD2 LEU A 163 -5.325 9.263 -7.126 1.00 0.00 C ATOM 0 H LEU A 163 -4.978 10.782 -2.624 1.00 0.00 H new ATOM 0 HA LEU A 163 -6.617 10.510 -4.928 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -4.080 11.146 -4.543 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -3.831 9.418 -4.699 1.00 0.00 H new ATOM 0 HG LEU A 163 -4.959 11.326 -6.750 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -3.098 10.454 -8.109 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -2.520 11.187 -6.594 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -2.600 9.416 -6.752 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -5.315 9.378 -8.210 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -4.899 8.296 -6.860 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -6.352 9.319 -6.765 1.00 0.00 H new ATOM 157 N PHE A 164 -5.623 7.830 -3.323 1.00 0.00 N ATOM 158 CA PHE A 164 -5.816 6.394 -3.143 1.00 0.00 C ATOM 159 C PHE A 164 -5.071 5.577 -4.201 1.00 0.00 C ATOM 160 O PHE A 164 -5.159 4.350 -4.212 1.00 0.00 O ATOM 161 CB PHE A 164 -7.310 6.061 -3.175 1.00 0.00 C ATOM 162 CG PHE A 164 -7.628 4.667 -2.709 1.00 0.00 C ATOM 163 CD1 PHE A 164 -7.008 4.139 -1.588 1.00 0.00 C ATOM 164 CD2 PHE A 164 -8.546 3.887 -3.393 1.00 0.00 C ATOM 165 CE1 PHE A 164 -7.298 2.857 -1.159 1.00 0.00 C ATOM 166 CE2 PHE A 164 -8.840 2.606 -2.968 1.00 0.00 C ATOM 167 CZ PHE A 164 -8.215 2.090 -1.849 1.00 0.00 C ATOM 0 H PHE A 164 -5.042 8.265 -2.607 1.00 0.00 H new ATOM 0 HA PHE A 164 -5.401 6.124 -2.172 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -7.846 6.775 -2.550 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -7.680 6.188 -4.192 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -6.291 4.735 -1.044 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -9.037 4.285 -4.269 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -6.807 2.456 -0.284 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -9.558 2.008 -3.510 1.00 0.00 H new ATOM 0 HZ PHE A 164 -8.443 1.089 -1.515 1.00 0.00 H new ATOM 177 N LEU A 165 -4.328 6.250 -5.077 1.00 0.00 N ATOM 178 CA LEU A 165 -3.569 5.556 -6.110 1.00 0.00 C ATOM 179 C LEU A 165 -2.434 4.755 -5.487 1.00 0.00 C ATOM 180 O LEU A 165 -2.328 3.544 -5.682 1.00 0.00 O ATOM 181 CB LEU A 165 -3.007 6.545 -7.130 1.00 0.00 C ATOM 182 CG LEU A 165 -3.290 6.192 -8.592 1.00 0.00 C ATOM 183 CD1 LEU A 165 -4.566 6.869 -9.067 1.00 0.00 C ATOM 184 CD2 LEU A 165 -2.114 6.586 -9.473 1.00 0.00 C ATOM 0 H LEU A 165 -4.237 7.266 -5.091 1.00 0.00 H new ATOM 0 HA LEU A 165 -4.246 4.874 -6.624 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -3.420 7.532 -6.923 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -1.928 6.615 -6.990 1.00 0.00 H new ATOM 0 HG LEU A 165 -3.427 5.113 -8.666 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -4.751 6.607 -10.109 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -5.404 6.536 -8.455 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -4.459 7.950 -8.979 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -2.333 6.328 -10.509 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -1.945 7.660 -9.395 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -1.221 6.053 -9.147 1.00 0.00 H new ATOM 196 N LEU A 166 -1.587 5.449 -4.735 1.00 0.00 N ATOM 197 CA LEU A 166 -0.453 4.820 -4.075 1.00 0.00 C ATOM 198 C LEU A 166 0.044 5.676 -2.906 1.00 0.00 C ATOM 199 O LEU A 166 1.232 5.984 -2.813 1.00 0.00 O ATOM 200 CB LEU A 166 0.672 4.600 -5.092 1.00 0.00 C ATOM 201 CG LEU A 166 1.030 3.135 -5.357 1.00 0.00 C ATOM 202 CD1 LEU A 166 0.289 2.615 -6.581 1.00 0.00 C ATOM 203 CD2 LEU A 166 2.534 2.978 -5.534 1.00 0.00 C ATOM 0 H LEU A 166 -1.667 6.452 -4.568 1.00 0.00 H new ATOM 0 HA LEU A 166 -0.770 3.858 -3.673 1.00 0.00 H new ATOM 0 HB2 LEU A 166 0.384 5.064 -6.035 1.00 0.00 H new ATOM 0 HB3 LEU A 166 1.564 5.118 -4.741 1.00 0.00 H new ATOM 0 HG LEU A 166 0.721 2.544 -4.495 1.00 0.00 H new ATOM 0 HD11 LEU A 166 0.557 1.572 -6.753 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -0.786 2.691 -6.415 1.00 0.00 H new ATOM 0 HD13 LEU A 166 0.565 3.209 -7.453 1.00 0.00 H new ATOM 0 HD21 LEU A 166 2.771 1.931 -5.721 1.00 0.00 H new ATOM 0 HD22 LEU A 166 2.866 3.582 -6.378 1.00 0.00 H new ATOM 0 HD23 LEU A 166 3.043 3.309 -4.629 1.00 0.00 H new ATOM 215 N PRO A 167 -0.862 6.079 -1.992 1.00 0.00 N ATOM 216 CA PRO A 167 -0.495 6.904 -0.835 1.00 0.00 C ATOM 217 C PRO A 167 0.525 6.230 0.075 1.00 0.00 C ATOM 218 O PRO A 167 1.515 6.847 0.468 1.00 0.00 O ATOM 219 CB PRO A 167 -1.817 7.117 -0.086 1.00 0.00 C ATOM 220 CG PRO A 167 -2.888 6.787 -1.070 1.00 0.00 C ATOM 221 CD PRO A 167 -2.304 5.771 -2.011 1.00 0.00 C ATOM 0 HA PRO A 167 -0.021 7.832 -1.153 1.00 0.00 H new ATOM 0 HB2 PRO A 167 -1.879 6.474 0.792 1.00 0.00 H new ATOM 0 HB3 PRO A 167 -1.909 8.145 0.264 1.00 0.00 H new ATOM 0 HG2 PRO A 167 -3.768 6.388 -0.566 1.00 0.00 H new ATOM 0 HG3 PRO A 167 -3.206 7.678 -1.610 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -2.502 4.753 -1.677 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -2.722 5.864 -3.013 1.00 0.00 H new ATOM 229 N PRO A 168 0.293 4.962 0.441 1.00 0.00 N ATOM 230 CA PRO A 168 1.189 4.229 1.322 1.00 0.00 C ATOM 231 C PRO A 168 2.316 3.508 0.571 1.00 0.00 C ATOM 232 O PRO A 168 3.333 4.121 0.251 1.00 0.00 O ATOM 233 CB PRO A 168 0.224 3.261 1.996 1.00 0.00 C ATOM 234 CG PRO A 168 -0.778 2.932 0.940 1.00 0.00 C ATOM 235 CD PRO A 168 -0.870 4.143 0.048 1.00 0.00 C ATOM 0 HA PRO A 168 1.736 4.868 2.016 1.00 0.00 H new ATOM 0 HB2 PRO A 168 0.739 2.367 2.346 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -0.251 3.716 2.865 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -0.470 2.054 0.372 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -1.747 2.701 1.383 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -0.827 3.867 -1.006 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -1.806 4.680 0.199 1.00 0.00 H new ATOM 243 N ILE A 169 2.145 2.210 0.298 1.00 0.00 N ATOM 244 CA ILE A 169 3.159 1.424 -0.404 1.00 0.00 C ATOM 245 C ILE A 169 4.264 0.981 0.550 1.00 0.00 C ATOM 246 O ILE A 169 4.562 -0.207 0.663 1.00 0.00 O ATOM 247 CB ILE A 169 3.775 2.202 -1.606 1.00 0.00 C ATOM 248 CG1 ILE A 169 3.740 1.335 -2.866 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.210 2.667 -1.324 1.00 0.00 C ATOM 250 CD1 ILE A 169 2.352 0.856 -3.232 1.00 0.00 C ATOM 0 H ILE A 169 1.311 1.683 0.554 1.00 0.00 H new ATOM 0 HA ILE A 169 2.655 0.542 -0.799 1.00 0.00 H new ATOM 0 HB ILE A 169 3.170 3.095 -1.760 1.00 0.00 H new ATOM 0 HG12 ILE A 169 4.151 1.904 -3.700 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.387 0.470 -2.720 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.595 3.204 -2.191 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.215 3.327 -0.457 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.841 1.801 -1.124 1.00 0.00 H new ATOM 0 HD11 ILE A 169 2.403 0.247 -4.135 1.00 0.00 H new ATOM 0 HD12 ILE A 169 1.946 0.260 -2.415 1.00 0.00 H new ATOM 0 HD13 ILE A 169 1.706 1.715 -3.410 1.00 0.00 H new ATOM 262 N ILE A 170 4.867 1.949 1.224 1.00 0.00 N ATOM 263 CA ILE A 170 5.944 1.677 2.163 1.00 0.00 C ATOM 264 C ILE A 170 5.387 1.227 3.508 1.00 0.00 C ATOM 265 O ILE A 170 5.995 0.411 4.201 1.00 0.00 O ATOM 266 CB ILE A 170 6.881 2.889 2.364 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.207 4.196 1.958 1.00 0.00 C ATOM 268 CG2 ILE A 170 8.169 2.696 1.577 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.035 4.574 2.838 1.00 0.00 C ATOM 0 H ILE A 170 4.626 2.936 1.137 1.00 0.00 H new ATOM 0 HA ILE A 170 6.538 0.874 1.727 1.00 0.00 H new ATOM 0 HB ILE A 170 7.116 2.952 3.427 1.00 0.00 H new ATOM 0 HG12 ILE A 170 6.944 4.999 1.985 1.00 0.00 H new ATOM 0 HG13 ILE A 170 5.864 4.113 0.927 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.820 3.557 1.728 1.00 0.00 H new ATOM 0 HG22 ILE A 170 8.675 1.794 1.922 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.936 2.598 0.517 1.00 0.00 H new ATOM 0 HD11 ILE A 170 4.606 5.514 2.489 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.278 3.791 2.792 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.375 4.690 3.867 1.00 0.00 H new ATOM 281 N LEU A 171 4.217 1.749 3.862 1.00 0.00 N ATOM 282 CA LEU A 171 3.568 1.382 5.113 1.00 0.00 C ATOM 283 C LEU A 171 3.149 -0.080 5.051 1.00 0.00 C ATOM 284 O LEU A 171 3.637 -0.915 5.813 1.00 0.00 O ATOM 285 CB LEU A 171 2.347 2.273 5.360 1.00 0.00 C ATOM 286 CG LEU A 171 1.809 2.258 6.793 1.00 0.00 C ATOM 287 CD1 LEU A 171 1.220 0.897 7.127 1.00 0.00 C ATOM 288 CD2 LEU A 171 2.910 2.622 7.778 1.00 0.00 C ATOM 0 H LEU A 171 3.701 2.426 3.301 1.00 0.00 H new ATOM 0 HA LEU A 171 4.267 1.523 5.937 1.00 0.00 H new ATOM 0 HB2 LEU A 171 2.606 3.299 5.097 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.549 1.963 4.686 1.00 0.00 H new ATOM 0 HG LEU A 171 1.017 3.003 6.873 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.843 0.905 8.150 1.00 0.00 H new ATOM 0 HD12 LEU A 171 0.403 0.676 6.440 1.00 0.00 H new ATOM 0 HD13 LEU A 171 1.992 0.133 7.031 1.00 0.00 H new ATOM 0 HD21 LEU A 171 2.511 2.607 8.792 1.00 0.00 H new ATOM 0 HD22 LEU A 171 3.723 1.901 7.697 1.00 0.00 H new ATOM 0 HD23 LEU A 171 3.286 3.620 7.551 1.00 0.00 H new ATOM 300 N ASP A 172 2.260 -0.379 4.112 1.00 0.00 N ATOM 301 CA ASP A 172 1.779 -1.736 3.902 1.00 0.00 C ATOM 302 C ASP A 172 2.823 -2.585 3.169 1.00 0.00 C ATOM 303 O ASP A 172 2.542 -3.718 2.780 1.00 0.00 O ATOM 304 CB ASP A 172 0.471 -1.717 3.110 1.00 0.00 C ATOM 305 CG ASP A 172 -0.676 -1.127 3.908 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.575 -1.088 5.152 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.674 -0.706 3.288 1.00 0.00 O ATOM 0 H ASP A 172 1.855 0.310 3.478 1.00 0.00 H new ATOM 0 HA ASP A 172 1.599 -2.184 4.879 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.610 -1.139 2.196 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.216 -2.733 2.809 1.00 0.00 H new ATOM 312 N ALA A 173 4.030 -2.040 2.985 1.00 0.00 N ATOM 313 CA ALA A 173 5.092 -2.771 2.305 1.00 0.00 C ATOM 314 C ALA A 173 5.584 -3.895 3.203 1.00 0.00 C ATOM 315 O ALA A 173 5.482 -5.073 2.860 1.00 0.00 O ATOM 316 CB ALA A 173 6.240 -1.838 1.943 1.00 0.00 C ATOM 0 H ALA A 173 4.290 -1.104 3.296 1.00 0.00 H new ATOM 0 HA ALA A 173 4.699 -3.194 1.381 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.022 -2.403 1.436 1.00 0.00 H new ATOM 0 HB2 ALA A 173 5.875 -1.051 1.283 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.645 -1.391 2.851 1.00 0.00 H new ATOM 322 N GLY A 174 6.081 -3.518 4.373 1.00 0.00 N ATOM 323 CA GLY A 174 6.540 -4.496 5.335 1.00 0.00 C ATOM 324 C GLY A 174 5.517 -4.689 6.438 1.00 0.00 C ATOM 325 O GLY A 174 5.559 -5.674 7.175 1.00 0.00 O ATOM 0 H GLY A 174 6.174 -2.547 4.673 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.725 -5.446 4.834 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.488 -4.173 5.765 1.00 0.00 H new ATOM 329 N TYR A 175 4.595 -3.726 6.544 1.00 0.00 N ATOM 330 CA TYR A 175 3.534 -3.752 7.549 1.00 0.00 C ATOM 331 C TYR A 175 4.081 -3.530 8.960 1.00 0.00 C ATOM 332 O TYR A 175 3.318 -3.284 9.894 1.00 0.00 O ATOM 333 CB TYR A 175 2.767 -5.073 7.488 1.00 0.00 C ATOM 334 CG TYR A 175 1.546 -5.024 6.597 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.641 -3.974 6.685 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.302 -6.024 5.664 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.475 -3.924 5.872 1.00 0.00 C ATOM 338 CE2 TYR A 175 0.189 -5.980 4.846 1.00 0.00 C ATOM 339 CZ TYR A 175 -0.697 -4.929 4.955 1.00 0.00 C ATOM 340 OH TYR A 175 -1.806 -4.882 4.141 1.00 0.00 O ATOM 0 H TYR A 175 4.566 -2.909 5.935 1.00 0.00 H new ATOM 0 HA TYR A 175 2.853 -2.932 7.321 1.00 0.00 H new ATOM 0 HB2 TYR A 175 3.436 -5.856 7.130 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.460 -5.352 8.496 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.813 -3.184 7.401 1.00 0.00 H new ATOM 0 HD2 TYR A 175 1.993 -6.849 5.577 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.170 -3.102 5.955 1.00 0.00 H new ATOM 0 HE2 TYR A 175 0.014 -6.765 4.125 1.00 0.00 H new ATOM 0 HH TYR A 175 -1.813 -5.665 3.552 1.00 0.00 H new ATOM 350 N PHE A 176 5.401 -3.602 9.111 1.00 0.00 N ATOM 351 CA PHE A 176 6.036 -3.391 10.404 1.00 0.00 C ATOM 352 C PHE A 176 6.484 -1.938 10.540 1.00 0.00 C ATOM 353 O PHE A 176 6.853 -1.489 11.626 1.00 0.00 O ATOM 354 CB PHE A 176 7.232 -4.330 10.570 1.00 0.00 C ATOM 355 CG PHE A 176 7.006 -5.409 11.591 1.00 0.00 C ATOM 356 CD1 PHE A 176 7.300 -5.190 12.927 1.00 0.00 C ATOM 357 CD2 PHE A 176 6.498 -6.641 11.213 1.00 0.00 C ATOM 358 CE1 PHE A 176 7.093 -6.180 13.867 1.00 0.00 C ATOM 359 CE2 PHE A 176 6.289 -7.636 12.150 1.00 0.00 C ATOM 360 CZ PHE A 176 6.586 -7.405 13.479 1.00 0.00 C ATOM 0 H PHE A 176 6.050 -3.805 8.351 1.00 0.00 H new ATOM 0 HA PHE A 176 5.311 -3.610 11.188 1.00 0.00 H new ATOM 0 HB2 PHE A 176 7.459 -4.791 9.609 1.00 0.00 H new ATOM 0 HB3 PHE A 176 8.106 -3.746 10.857 1.00 0.00 H new ATOM 0 HD1 PHE A 176 7.696 -4.234 13.237 1.00 0.00 H new ATOM 0 HD2 PHE A 176 6.263 -6.826 10.175 1.00 0.00 H new ATOM 0 HE1 PHE A 176 7.327 -5.997 14.905 1.00 0.00 H new ATOM 0 HE2 PHE A 176 5.894 -8.593 11.843 1.00 0.00 H new ATOM 0 HZ PHE A 176 6.422 -8.180 14.213 1.00 0.00 H new ATOM 370 N LEU A 177 6.438 -1.206 9.429 1.00 0.00 N ATOM 371 CA LEU A 177 6.822 0.197 9.412 1.00 0.00 C ATOM 372 C LEU A 177 6.049 0.991 10.472 1.00 0.00 C ATOM 373 O LEU A 177 6.623 1.840 11.153 1.00 0.00 O ATOM 374 CB LEU A 177 6.586 0.782 8.012 1.00 0.00 C ATOM 375 CG LEU A 177 6.306 2.286 7.954 1.00 0.00 C ATOM 376 CD1 LEU A 177 7.321 3.060 8.787 1.00 0.00 C ATOM 377 CD2 LEU A 177 6.315 2.773 6.512 1.00 0.00 C ATOM 0 H LEU A 177 6.136 -1.568 8.524 1.00 0.00 H new ATOM 0 HA LEU A 177 7.883 0.273 9.652 1.00 0.00 H new ATOM 0 HB2 LEU A 177 7.462 0.571 7.399 1.00 0.00 H new ATOM 0 HB3 LEU A 177 5.745 0.258 7.557 1.00 0.00 H new ATOM 0 HG LEU A 177 5.316 2.465 8.374 1.00 0.00 H new ATOM 0 HD11 LEU A 177 7.101 4.126 8.730 1.00 0.00 H new ATOM 0 HD12 LEU A 177 7.265 2.733 9.825 1.00 0.00 H new ATOM 0 HD13 LEU A 177 8.324 2.875 8.402 1.00 0.00 H new ATOM 0 HD21 LEU A 177 6.114 3.844 6.488 1.00 0.00 H new ATOM 0 HD22 LEU A 177 7.291 2.577 6.068 1.00 0.00 H new ATOM 0 HD23 LEU A 177 5.546 2.247 5.946 1.00 0.00 H new ATOM 389 N PRO A 178 4.733 0.729 10.622 1.00 0.00 N ATOM 390 CA PRO A 178 3.888 1.427 11.604 1.00 0.00 C ATOM 391 C PRO A 178 4.410 1.293 13.033 1.00 0.00 C ATOM 392 O PRO A 178 3.836 0.573 13.851 1.00 0.00 O ATOM 393 CB PRO A 178 2.529 0.730 11.469 1.00 0.00 C ATOM 394 CG PRO A 178 2.540 0.133 10.106 1.00 0.00 C ATOM 395 CD PRO A 178 3.964 -0.261 9.846 1.00 0.00 C ATOM 0 HA PRO A 178 3.857 2.500 11.414 1.00 0.00 H new ATOM 0 HB2 PRO A 178 2.399 -0.035 12.235 1.00 0.00 H new ATOM 0 HB3 PRO A 178 1.708 1.438 11.584 1.00 0.00 H new ATOM 0 HG2 PRO A 178 1.879 -0.732 10.052 1.00 0.00 H new ATOM 0 HG3 PRO A 178 2.190 0.849 9.362 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.167 -1.279 10.178 1.00 0.00 H new ATOM 0 HD3 PRO A 178 4.207 -0.217 8.784 1.00 0.00 H new ATOM 403 N LEU A 179 5.492 2.003 13.331 1.00 0.00 N ATOM 404 CA LEU A 179 6.083 1.979 14.663 1.00 0.00 C ATOM 405 C LEU A 179 5.589 3.174 15.468 1.00 0.00 C ATOM 406 O LEU A 179 5.119 3.030 16.596 1.00 0.00 O ATOM 407 CB LEU A 179 7.610 2.003 14.573 1.00 0.00 C ATOM 408 CG LEU A 179 8.270 0.634 14.392 1.00 0.00 C ATOM 409 CD1 LEU A 179 9.768 0.790 14.183 1.00 0.00 C ATOM 410 CD2 LEU A 179 7.987 -0.256 15.593 1.00 0.00 C ATOM 0 H LEU A 179 5.979 2.604 12.666 1.00 0.00 H new ATOM 0 HA LEU A 179 5.781 1.059 15.163 1.00 0.00 H new ATOM 0 HB2 LEU A 179 7.900 2.642 13.739 1.00 0.00 H new ATOM 0 HB3 LEU A 179 8.005 2.463 15.479 1.00 0.00 H new ATOM 0 HG LEU A 179 7.847 0.160 13.506 1.00 0.00 H new ATOM 0 HD11 LEU A 179 10.222 -0.193 14.056 1.00 0.00 H new ATOM 0 HD12 LEU A 179 9.950 1.392 13.293 1.00 0.00 H new ATOM 0 HD13 LEU A 179 10.207 1.283 15.050 1.00 0.00 H new ATOM 0 HD21 LEU A 179 8.464 -1.225 15.448 1.00 0.00 H new ATOM 0 HD22 LEU A 179 8.384 0.212 16.494 1.00 0.00 H new ATOM 0 HD23 LEU A 179 6.911 -0.393 15.699 1.00 0.00 H new ATOM 422 N ARG A 180 5.685 4.353 14.863 1.00 0.00 N ATOM 423 CA ARG A 180 5.236 5.581 15.500 1.00 0.00 C ATOM 424 C ARG A 180 3.749 5.792 15.234 1.00 0.00 C ATOM 425 O ARG A 180 3.246 6.917 15.283 1.00 0.00 O ATOM 426 CB ARG A 180 6.057 6.777 14.993 1.00 0.00 C ATOM 427 CG ARG A 180 5.544 7.396 13.695 1.00 0.00 C ATOM 428 CD ARG A 180 5.325 6.351 12.611 1.00 0.00 C ATOM 429 NE ARG A 180 6.584 5.891 12.028 1.00 0.00 N ATOM 430 CZ ARG A 180 7.253 6.555 11.088 1.00 0.00 C ATOM 431 NH1 ARG A 180 6.792 7.712 10.626 1.00 0.00 N ATOM 432 NH2 ARG A 180 8.387 6.062 10.608 1.00 0.00 N ATOM 0 H ARG A 180 6.072 4.482 13.928 1.00 0.00 H new ATOM 0 HA ARG A 180 5.387 5.498 16.576 1.00 0.00 H new ATOM 0 HB2 ARG A 180 6.070 7.545 15.766 1.00 0.00 H new ATOM 0 HB3 ARG A 180 7.088 6.456 14.844 1.00 0.00 H new ATOM 0 HG2 ARG A 180 4.607 7.919 13.888 1.00 0.00 H new ATOM 0 HG3 ARG A 180 6.258 8.140 13.342 1.00 0.00 H new ATOM 0 HD2 ARG A 180 4.789 5.500 13.031 1.00 0.00 H new ATOM 0 HD3 ARG A 180 4.694 6.770 11.827 1.00 0.00 H new ATOM 0 HE ARG A 180 6.973 5.009 12.361 1.00 0.00 H new ATOM 0 HH11 ARG A 180 5.921 8.096 10.992 1.00 0.00 H new ATOM 0 HH12 ARG A 180 7.309 8.216 9.906 1.00 0.00 H new ATOM 0 HH21 ARG A 180 8.746 5.174 10.959 1.00 0.00 H new ATOM 0 HH22 ARG A 180 8.900 6.571 9.888 1.00 0.00 H new HETATM 446 N HSL A 181 3.041 4.641 14.942 1.00 0.00 N HETATM 447 CA HSL A 181 1.622 4.650 14.662 1.00 0.00 C HETATM 448 C HSL A 181 0.828 3.851 15.686 1.00 0.00 C HETATM 449 O HSL A 181 0.593 4.158 16.831 1.00 0.00 O HETATM 450 CB HSL A 181 1.250 3.991 13.341 1.00 0.00 C HETATM 451 CG HSL A 181 0.815 2.600 13.781 1.00 0.00 C HETATM 452 OD HSL A 181 0.405 2.709 15.119 1.00 0.00 O HETATM 0 HG3 HSL A 181 0.001 2.233 13.156 1.00 0.00 H new HETATM 0 HG2 HSL A 181 1.636 1.889 13.685 1.00 0.00 H new HETATM 0 HB3 HSL A 181 0.448 4.525 12.832 1.00 0.00 H new HETATM 0 HB2 HSL A 181 2.095 3.954 12.653 1.00 0.00 H new HETATM 0 HA HSL A 181 1.385 5.714 14.664 1.00 0.00 H new TER 459 HSL A 181