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= 0.367 X(o=0.37,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 -7.552 -3.722 -12.244 1.00 0.00 N ATOM 2 CA PHE A 155 -8.407 -4.677 -11.495 1.00 0.00 C ATOM 3 C PHE A 155 -9.723 -4.032 -11.080 1.00 0.00 C ATOM 4 O PHE A 155 -10.071 -2.947 -11.550 1.00 0.00 O ATOM 5 CB PHE A 155 -7.638 -5.157 -10.265 1.00 0.00 C ATOM 6 CG PHE A 155 -7.508 -6.653 -10.175 1.00 0.00 C ATOM 7 CD1 PHE A 155 -8.539 -7.481 -10.593 1.00 0.00 C ATOM 8 CD2 PHE A 155 -6.354 -7.231 -9.668 1.00 0.00 C ATOM 9 CE1 PHE A 155 -8.420 -8.854 -10.508 1.00 0.00 C ATOM 10 CE2 PHE A 155 -6.231 -8.604 -9.582 1.00 0.00 C ATOM 11 CZ PHE A 155 -7.266 -9.418 -10.001 1.00 0.00 C ATOM 0 HA PHE A 155 -8.649 -5.523 -12.139 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -6.642 -4.715 -10.276 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -8.139 -4.791 -9.369 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -9.445 -7.047 -10.989 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -5.542 -6.600 -9.337 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -9.230 -9.487 -10.838 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -5.326 -9.041 -9.187 1.00 0.00 H new ATOM 0 HZ PHE A 155 -7.173 -10.492 -9.932 1.00 0.00 H new ATOM 23 N LEU A 156 -10.455 -4.709 -10.204 1.00 0.00 N ATOM 24 CA LEU A 156 -11.733 -4.211 -9.728 1.00 0.00 C ATOM 25 C LEU A 156 -12.186 -4.970 -8.484 1.00 0.00 C ATOM 26 O LEU A 156 -12.277 -6.197 -8.486 1.00 0.00 O ATOM 27 CB LEU A 156 -12.781 -4.310 -10.841 1.00 0.00 C ATOM 28 CG LEU A 156 -13.181 -5.728 -11.280 1.00 0.00 C ATOM 29 CD1 LEU A 156 -11.965 -6.634 -11.404 1.00 0.00 C ATOM 30 CD2 LEU A 156 -14.202 -6.323 -10.317 1.00 0.00 C ATOM 0 H LEU A 156 -10.181 -5.609 -9.809 1.00 0.00 H new ATOM 0 HA LEU A 156 -11.616 -3.163 -9.451 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -13.680 -3.788 -10.511 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -12.404 -3.776 -11.713 1.00 0.00 H new ATOM 0 HG LEU A 156 -13.640 -5.653 -12.266 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -12.283 -7.629 -11.716 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -11.279 -6.223 -12.145 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -11.461 -6.700 -10.440 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -14.471 -7.327 -10.646 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -13.773 -6.373 -9.316 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -15.093 -5.696 -10.299 1.00 0.00 H new ATOM 42 N GLN A 157 -12.460 -4.229 -7.417 1.00 0.00 N ATOM 43 CA GLN A 157 -12.895 -4.828 -6.162 1.00 0.00 C ATOM 44 C GLN A 157 -13.288 -3.755 -5.151 1.00 0.00 C ATOM 45 O GLN A 157 -12.509 -3.410 -4.264 1.00 0.00 O ATOM 46 CB GLN A 157 -11.790 -5.715 -5.586 1.00 0.00 C ATOM 47 CG GLN A 157 -12.111 -7.200 -5.644 1.00 0.00 C ATOM 48 CD GLN A 157 -10.888 -8.053 -5.914 1.00 0.00 C ATOM 49 OE1 GLN A 157 -10.484 -8.863 -5.079 1.00 0.00 O ATOM 50 NE2 GLN A 157 -10.289 -7.875 -7.086 1.00 0.00 N ATOM 0 H GLN A 157 -12.388 -3.212 -7.396 1.00 0.00 H new ATOM 0 HA GLN A 157 -13.772 -5.442 -6.366 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -10.865 -5.530 -6.132 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -11.610 -5.431 -4.549 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -12.562 -7.507 -4.700 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -12.852 -7.377 -6.424 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -10.658 -7.193 -7.749 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -9.460 -8.421 -7.323 1.00 0.00 H new ATOM 59 N SER A 158 -14.503 -3.236 -5.290 1.00 0.00 N ATOM 60 CA SER A 158 -15.005 -2.206 -4.387 1.00 0.00 C ATOM 61 C SER A 158 -14.181 -0.925 -4.493 1.00 0.00 C ATOM 62 O SER A 158 -13.478 -0.545 -3.556 1.00 0.00 O ATOM 63 CB SER A 158 -15.002 -2.714 -2.943 1.00 0.00 C ATOM 64 OG SER A 158 -16.196 -3.419 -2.649 1.00 0.00 O ATOM 0 H SER A 158 -15.159 -3.512 -6.020 1.00 0.00 H new ATOM 0 HA SER A 158 -16.029 -1.976 -4.682 1.00 0.00 H new ATOM 0 HB2 SER A 158 -14.143 -3.366 -2.785 1.00 0.00 H new ATOM 0 HB3 SER A 158 -14.894 -1.873 -2.258 1.00 0.00 H new ATOM 0 HG SER A 158 -16.169 -3.735 -1.722 1.00 0.00 H new ATOM 70 N ASP A 159 -14.283 -0.257 -5.639 1.00 0.00 N ATOM 71 CA ASP A 159 -13.564 0.991 -5.881 1.00 0.00 C ATOM 72 C ASP A 159 -12.087 0.744 -6.174 1.00 0.00 C ATOM 73 O ASP A 159 -11.592 1.104 -7.242 1.00 0.00 O ATOM 74 CB ASP A 159 -13.704 1.932 -4.681 1.00 0.00 C ATOM 75 CG ASP A 159 -13.903 3.376 -5.098 1.00 0.00 C ATOM 76 OD1 ASP A 159 -12.892 4.065 -5.349 1.00 0.00 O ATOM 77 OD2 ASP A 159 -15.068 3.817 -5.174 1.00 0.00 O ATOM 0 H ASP A 159 -14.862 -0.563 -6.421 1.00 0.00 H new ATOM 0 HA ASP A 159 -14.010 1.457 -6.760 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -14.549 1.614 -4.070 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -12.813 1.856 -4.058 1.00 0.00 H new ATOM 82 N VAL A 160 -11.387 0.146 -5.214 1.00 0.00 N ATOM 83 CA VAL A 160 -9.956 -0.141 -5.350 1.00 0.00 C ATOM 84 C VAL A 160 -9.121 1.126 -5.159 1.00 0.00 C ATOM 85 O VAL A 160 -8.125 1.122 -4.434 1.00 0.00 O ATOM 86 CB VAL A 160 -9.620 -0.780 -6.713 1.00 0.00 C ATOM 87 CG1 VAL A 160 -8.118 -0.976 -6.866 1.00 0.00 C ATOM 88 CG2 VAL A 160 -10.351 -2.102 -6.874 1.00 0.00 C ATOM 0 H VAL A 160 -11.789 -0.153 -4.325 1.00 0.00 H new ATOM 0 HA VAL A 160 -9.706 -0.858 -4.568 1.00 0.00 H new ATOM 0 HB VAL A 160 -9.954 -0.102 -7.498 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -7.907 -1.428 -7.835 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -7.616 -0.011 -6.799 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -7.754 -1.630 -6.074 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -10.103 -2.540 -7.841 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -10.049 -2.784 -6.079 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -11.426 -1.932 -6.818 1.00 0.00 H new ATOM 98 N PHE A 161 -9.539 2.211 -5.810 1.00 0.00 N ATOM 99 CA PHE A 161 -8.844 3.491 -5.714 1.00 0.00 C ATOM 100 C PHE A 161 -9.054 4.129 -4.342 1.00 0.00 C ATOM 101 O PHE A 161 -8.521 5.201 -4.060 1.00 0.00 O ATOM 102 CB PHE A 161 -9.325 4.440 -6.812 1.00 0.00 C ATOM 103 CG PHE A 161 -8.260 5.379 -7.303 1.00 0.00 C ATOM 104 CD1 PHE A 161 -6.990 4.912 -7.606 1.00 0.00 C ATOM 105 CD2 PHE A 161 -8.529 6.729 -7.462 1.00 0.00 C ATOM 106 CE1 PHE A 161 -6.009 5.775 -8.058 1.00 0.00 C ATOM 107 CE2 PHE A 161 -7.553 7.596 -7.914 1.00 0.00 C ATOM 108 CZ PHE A 161 -6.291 7.118 -8.213 1.00 0.00 C ATOM 0 H PHE A 161 -10.361 2.227 -6.413 1.00 0.00 H new ATOM 0 HA PHE A 161 -7.778 3.306 -5.845 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -9.695 3.853 -7.652 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -10.166 5.022 -6.435 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -6.765 3.862 -7.488 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -9.513 7.108 -7.230 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -5.023 5.399 -8.290 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -7.776 8.646 -8.034 1.00 0.00 H new ATOM 0 HZ PHE A 161 -5.527 7.794 -8.567 1.00 0.00 H new ATOM 118 N PHE A 162 -9.829 3.460 -3.493 1.00 0.00 N ATOM 119 CA PHE A 162 -10.105 3.955 -2.153 1.00 0.00 C ATOM 120 C PHE A 162 -10.636 2.843 -1.254 1.00 0.00 C ATOM 121 O PHE A 162 -11.130 3.106 -0.158 1.00 0.00 O ATOM 122 CB PHE A 162 -11.112 5.102 -2.196 1.00 0.00 C ATOM 123 CG PHE A 162 -10.509 6.417 -2.607 1.00 0.00 C ATOM 124 CD1 PHE A 162 -9.328 6.860 -2.033 1.00 0.00 C ATOM 125 CD2 PHE A 162 -11.123 7.207 -3.564 1.00 0.00 C ATOM 126 CE1 PHE A 162 -8.770 8.069 -2.409 1.00 0.00 C ATOM 127 CE2 PHE A 162 -10.571 8.417 -3.943 1.00 0.00 C ATOM 128 CZ PHE A 162 -9.393 8.847 -3.365 1.00 0.00 C ATOM 0 H PHE A 162 -10.277 2.571 -3.713 1.00 0.00 H new ATOM 0 HA PHE A 162 -9.165 4.321 -1.740 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -11.912 4.846 -2.890 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -11.567 5.212 -1.212 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -8.838 6.255 -1.284 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -12.044 6.874 -4.020 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -7.849 8.404 -1.956 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -11.060 9.025 -4.690 1.00 0.00 H new ATOM 0 HZ PHE A 162 -8.959 9.791 -3.660 1.00 0.00 H new ATOM 138 N LEU A 163 -10.500 1.595 -1.701 1.00 0.00 N ATOM 139 CA LEU A 163 -10.936 0.462 -0.904 1.00 0.00 C ATOM 140 C LEU A 163 -10.060 0.358 0.336 1.00 0.00 C ATOM 141 O LEU A 163 -10.417 -0.291 1.318 1.00 0.00 O ATOM 142 CB LEU A 163 -10.849 -0.831 -1.716 1.00 0.00 C ATOM 143 CG LEU A 163 -11.164 -2.107 -0.934 1.00 0.00 C ATOM 144 CD1 LEU A 163 -12.569 -2.044 -0.356 1.00 0.00 C ATOM 145 CD2 LEU A 163 -11.002 -3.331 -1.827 1.00 0.00 C ATOM 0 H LEU A 163 -10.094 1.350 -2.604 1.00 0.00 H new ATOM 0 HA LEU A 163 -11.975 0.611 -0.609 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -11.537 -0.760 -2.559 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -9.844 -0.915 -2.130 1.00 0.00 H new ATOM 0 HG LEU A 163 -10.459 -2.191 -0.107 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -12.776 -2.960 0.197 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -12.648 -1.189 0.315 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -13.291 -1.938 -1.166 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -11.230 -4.231 -1.256 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -11.684 -3.256 -2.674 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -9.976 -3.382 -2.191 1.00 0.00 H new ATOM 157 N PHE A 164 -8.906 1.023 0.276 1.00 0.00 N ATOM 158 CA PHE A 164 -7.961 1.032 1.385 1.00 0.00 C ATOM 159 C PHE A 164 -7.332 -0.343 1.591 1.00 0.00 C ATOM 160 O PHE A 164 -6.820 -0.645 2.669 1.00 0.00 O ATOM 161 CB PHE A 164 -8.664 1.498 2.662 1.00 0.00 C ATOM 162 CG PHE A 164 -7.723 2.034 3.705 1.00 0.00 C ATOM 163 CD1 PHE A 164 -7.378 3.375 3.719 1.00 0.00 C ATOM 164 CD2 PHE A 164 -7.188 1.197 4.670 1.00 0.00 C ATOM 165 CE1 PHE A 164 -6.514 3.873 4.677 1.00 0.00 C ATOM 166 CE2 PHE A 164 -6.323 1.688 5.630 1.00 0.00 C ATOM 167 CZ PHE A 164 -5.986 3.026 5.634 1.00 0.00 C ATOM 0 H PHE A 164 -8.605 1.564 -0.535 1.00 0.00 H new ATOM 0 HA PHE A 164 -7.157 1.728 1.144 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -9.389 2.271 2.407 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -9.224 0.663 3.084 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -7.788 4.040 2.973 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -7.449 0.149 4.673 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -6.252 4.921 4.678 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -5.911 1.025 6.376 1.00 0.00 H new ATOM 0 HZ PHE A 164 -5.311 3.411 6.384 1.00 0.00 H new ATOM 177 N LEU A 165 -7.366 -1.169 0.549 1.00 0.00 N ATOM 178 CA LEU A 165 -6.788 -2.506 0.615 1.00 0.00 C ATOM 179 C LEU A 165 -5.272 -2.438 0.742 1.00 0.00 C ATOM 180 O LEU A 165 -4.677 -3.107 1.588 1.00 0.00 O ATOM 181 CB LEU A 165 -7.162 -3.315 -0.628 1.00 0.00 C ATOM 182 CG LEU A 165 -7.811 -4.674 -0.352 1.00 0.00 C ATOM 183 CD1 LEU A 165 -6.785 -5.657 0.194 1.00 0.00 C ATOM 184 CD2 LEU A 165 -8.977 -4.523 0.617 1.00 0.00 C ATOM 0 H LEU A 165 -7.788 -0.935 -0.350 1.00 0.00 H new ATOM 0 HA LEU A 165 -7.193 -3.000 1.499 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -7.845 -2.721 -1.236 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -6.262 -3.474 -1.222 1.00 0.00 H new ATOM 0 HG LEU A 165 -8.195 -5.068 -1.293 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -7.266 -6.617 0.384 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -5.985 -5.790 -0.534 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -6.369 -5.270 1.124 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -9.426 -5.499 0.801 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -8.617 -4.106 1.557 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -9.724 -3.856 0.187 1.00 0.00 H new ATOM 196 N LEU A 166 -4.650 -1.635 -0.117 1.00 0.00 N ATOM 197 CA LEU A 166 -3.202 -1.493 -0.110 1.00 0.00 C ATOM 198 C LEU A 166 -2.755 -0.202 -0.805 1.00 0.00 C ATOM 199 O LEU A 166 -1.810 -0.215 -1.595 1.00 0.00 O ATOM 200 CB LEU A 166 -2.568 -2.703 -0.800 1.00 0.00 C ATOM 201 CG LEU A 166 -1.323 -3.265 -0.111 1.00 0.00 C ATOM 202 CD1 LEU A 166 -1.675 -4.490 0.719 1.00 0.00 C ATOM 203 CD2 LEU A 166 -0.250 -3.602 -1.136 1.00 0.00 C ATOM 0 H LEU A 166 -5.127 -1.075 -0.824 1.00 0.00 H new ATOM 0 HA LEU A 166 -2.872 -1.441 0.927 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -3.314 -3.494 -0.869 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -2.305 -2.423 -1.820 1.00 0.00 H new ATOM 0 HG LEU A 166 -0.929 -2.501 0.559 1.00 0.00 H new ATOM 0 HD11 LEU A 166 -0.776 -4.874 1.200 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -2.405 -4.216 1.480 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -2.097 -5.259 0.072 1.00 0.00 H new ATOM 0 HD21 LEU A 166 0.628 -4.000 -0.627 1.00 0.00 H new ATOM 0 HD22 LEU A 166 -0.634 -4.347 -1.833 1.00 0.00 H new ATOM 0 HD23 LEU A 166 0.026 -2.701 -1.683 1.00 0.00 H new ATOM 215 N PRO A 167 -3.424 0.935 -0.526 1.00 0.00 N ATOM 216 CA PRO A 167 -3.074 2.220 -1.140 1.00 0.00 C ATOM 217 C PRO A 167 -1.652 2.706 -0.813 1.00 0.00 C ATOM 218 O PRO A 167 -1.058 3.434 -1.608 1.00 0.00 O ATOM 219 CB PRO A 167 -4.111 3.202 -0.583 1.00 0.00 C ATOM 220 CG PRO A 167 -4.694 2.540 0.617 1.00 0.00 C ATOM 221 CD PRO A 167 -4.572 1.056 0.394 1.00 0.00 C ATOM 0 HA PRO A 167 -3.084 2.132 -2.226 1.00 0.00 H new ATOM 0 HB2 PRO A 167 -3.647 4.152 -0.319 1.00 0.00 H new ATOM 0 HB3 PRO A 167 -4.881 3.418 -1.323 1.00 0.00 H new ATOM 0 HG2 PRO A 167 -4.164 2.840 1.521 1.00 0.00 H new ATOM 0 HG3 PRO A 167 -5.737 2.827 0.749 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -4.394 0.524 1.328 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -5.480 0.640 -0.042 1.00 0.00 H new ATOM 229 N PRO A 168 -1.076 2.331 0.352 1.00 0.00 N ATOM 230 CA PRO A 168 0.252 2.747 0.743 1.00 0.00 C ATOM 231 C PRO A 168 1.291 1.673 0.458 1.00 0.00 C ATOM 232 O PRO A 168 1.226 0.568 0.994 1.00 0.00 O ATOM 233 CB PRO A 168 0.067 2.927 2.238 1.00 0.00 C ATOM 234 CG PRO A 168 -0.809 1.787 2.618 1.00 0.00 C ATOM 235 CD PRO A 168 -1.650 1.479 1.400 1.00 0.00 C ATOM 0 HA PRO A 168 0.612 3.628 0.212 1.00 0.00 H new ATOM 0 HB2 PRO A 168 1.019 2.895 2.767 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -0.396 3.885 2.473 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -0.216 0.921 2.911 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -1.438 2.046 3.470 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -1.595 0.424 1.132 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -2.701 1.710 1.571 1.00 0.00 H new ATOM 243 N ILE A 169 2.241 2.009 -0.387 1.00 0.00 N ATOM 244 CA ILE A 169 3.306 1.085 -0.760 1.00 0.00 C ATOM 245 C ILE A 169 4.261 0.864 0.400 1.00 0.00 C ATOM 246 O ILE A 169 4.722 -0.248 0.649 1.00 0.00 O ATOM 247 CB ILE A 169 4.118 1.631 -1.954 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.930 0.509 -2.602 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.038 2.771 -1.512 1.00 0.00 C ATOM 250 CD1 ILE A 169 4.087 -0.464 -3.398 1.00 0.00 C ATOM 0 H ILE A 169 2.303 2.923 -0.836 1.00 0.00 H new ATOM 0 HA ILE A 169 2.831 0.143 -1.035 1.00 0.00 H new ATOM 0 HB ILE A 169 3.419 2.026 -2.691 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.682 0.948 -3.258 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.465 -0.037 -1.825 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.600 3.139 -2.371 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.439 3.581 -1.096 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.731 2.406 -0.754 1.00 0.00 H new ATOM 0 HD11 ILE A 169 4.728 -1.233 -3.829 1.00 0.00 H new ATOM 0 HD12 ILE A 169 3.352 -0.930 -2.742 1.00 0.00 H new ATOM 0 HD13 ILE A 169 3.573 0.070 -4.197 1.00 0.00 H new ATOM 262 N ILE A 170 4.569 1.954 1.075 1.00 0.00 N ATOM 263 CA ILE A 170 5.494 1.954 2.193 1.00 0.00 C ATOM 264 C ILE A 170 4.890 1.336 3.451 1.00 0.00 C ATOM 265 O ILE A 170 5.539 0.541 4.131 1.00 0.00 O ATOM 266 CB ILE A 170 5.966 3.381 2.486 1.00 0.00 C ATOM 267 CG1 ILE A 170 4.761 4.255 2.834 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.730 3.934 1.289 1.00 0.00 C ATOM 269 CD1 ILE A 170 4.925 5.723 2.490 1.00 0.00 C ATOM 0 H ILE A 170 4.181 2.873 0.862 1.00 0.00 H new ATOM 0 HA ILE A 170 6.344 1.336 1.905 1.00 0.00 H new ATOM 0 HB ILE A 170 6.644 3.378 3.339 1.00 0.00 H new ATOM 0 HG12 ILE A 170 3.886 3.869 2.312 1.00 0.00 H new ATOM 0 HG13 ILE A 170 4.560 4.166 3.902 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.062 4.949 1.507 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.597 3.304 1.088 1.00 0.00 H new ATOM 0 HG23 ILE A 170 6.079 3.945 0.415 1.00 0.00 H new ATOM 0 HD11 ILE A 170 4.023 6.266 2.771 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.778 6.131 3.033 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.093 5.829 1.418 1.00 0.00 H new ATOM 281 N LEU A 171 3.648 1.693 3.762 1.00 0.00 N ATOM 282 CA LEU A 171 2.984 1.146 4.941 1.00 0.00 C ATOM 283 C LEU A 171 2.779 -0.352 4.770 1.00 0.00 C ATOM 284 O LEU A 171 3.264 -1.154 5.567 1.00 0.00 O ATOM 285 CB LEU A 171 1.633 1.833 5.173 1.00 0.00 C ATOM 286 CG LEU A 171 0.808 1.280 6.343 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.039 0.039 5.916 1.00 0.00 C ATOM 288 CD2 LEU A 171 1.703 0.970 7.536 1.00 0.00 C ATOM 0 H LEU A 171 3.086 2.351 3.222 1.00 0.00 H new ATOM 0 HA LEU A 171 3.617 1.329 5.809 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.809 2.895 5.344 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.041 1.751 4.262 1.00 0.00 H new ATOM 0 HG LEU A 171 0.090 2.043 6.644 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.540 -0.338 6.759 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.635 0.292 5.098 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.740 -0.727 5.585 1.00 0.00 H new ATOM 0 HD21 LEU A 171 1.097 0.579 8.354 1.00 0.00 H new ATOM 0 HD22 LEU A 171 2.448 0.227 7.249 1.00 0.00 H new ATOM 0 HD23 LEU A 171 2.206 1.881 7.860 1.00 0.00 H new ATOM 300 N ASP A 172 2.068 -0.716 3.711 1.00 0.00 N ATOM 301 CA ASP A 172 1.802 -2.113 3.401 1.00 0.00 C ATOM 302 C ASP A 172 3.040 -2.808 2.834 1.00 0.00 C ATOM 303 O ASP A 172 2.971 -3.970 2.433 1.00 0.00 O ATOM 304 CB ASP A 172 0.642 -2.226 2.412 1.00 0.00 C ATOM 305 CG ASP A 172 -0.706 -2.038 3.079 1.00 0.00 C ATOM 306 OD1 ASP A 172 -1.128 -2.943 3.829 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.340 -0.988 2.850 1.00 0.00 O ATOM 0 H ASP A 172 1.662 -0.056 3.047 1.00 0.00 H new ATOM 0 HA ASP A 172 1.532 -2.612 4.332 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.763 -1.479 1.627 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.673 -3.203 1.930 1.00 0.00 H new ATOM 312 N ALA A 173 4.177 -2.108 2.809 1.00 0.00 N ATOM 313 CA ALA A 173 5.408 -2.696 2.300 1.00 0.00 C ATOM 314 C ALA A 173 5.897 -3.745 3.285 1.00 0.00 C ATOM 315 O ALA A 173 6.057 -4.917 2.945 1.00 0.00 O ATOM 316 CB ALA A 173 6.472 -1.627 2.090 1.00 0.00 C ATOM 0 H ALA A 173 4.266 -1.145 3.132 1.00 0.00 H new ATOM 0 HA ALA A 173 5.211 -3.163 1.335 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.383 -2.090 1.709 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.111 -0.891 1.371 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.685 -1.134 3.039 1.00 0.00 H new ATOM 322 N GLY A 174 6.090 -3.310 4.522 1.00 0.00 N ATOM 323 CA GLY A 174 6.511 -4.206 5.576 1.00 0.00 C ATOM 324 C GLY A 174 5.402 -4.398 6.592 1.00 0.00 C ATOM 325 O GLY A 174 5.330 -5.426 7.265 1.00 0.00 O ATOM 0 H GLY A 174 5.960 -2.342 4.815 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.792 -5.169 5.150 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.397 -3.805 6.069 1.00 0.00 H new ATOM 329 N TYR A 175 4.528 -3.393 6.694 1.00 0.00 N ATOM 330 CA TYR A 175 3.397 -3.423 7.619 1.00 0.00 C ATOM 331 C TYR A 175 3.849 -3.257 9.067 1.00 0.00 C ATOM 332 O TYR A 175 3.211 -2.550 9.846 1.00 0.00 O ATOM 333 CB TYR A 175 2.603 -4.723 7.462 1.00 0.00 C ATOM 334 CG TYR A 175 1.116 -4.572 7.717 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.612 -3.475 8.409 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.217 -5.530 7.265 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.743 -3.339 8.642 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.140 -5.400 7.494 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.614 -4.304 8.183 1.00 0.00 C ATOM 340 OH TYR A 175 -2.965 -4.172 8.415 1.00 0.00 O ATOM 0 H TYR A 175 4.586 -2.539 6.139 1.00 0.00 H new ATOM 0 HA TYR A 175 2.751 -2.581 7.369 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.751 -5.107 6.453 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.005 -5.468 8.149 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.291 -2.717 8.770 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.584 -6.391 6.726 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.118 -2.481 9.181 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.826 -6.153 7.135 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.440 -4.936 8.026 1.00 0.00 H new ATOM 350 N PHE A 176 4.953 -3.899 9.426 1.00 0.00 N ATOM 351 CA PHE A 176 5.477 -3.805 10.778 1.00 0.00 C ATOM 352 C PHE A 176 6.460 -2.643 10.894 1.00 0.00 C ATOM 353 O PHE A 176 7.106 -2.465 11.925 1.00 0.00 O ATOM 354 CB PHE A 176 6.167 -5.110 11.166 1.00 0.00 C ATOM 355 CG PHE A 176 5.218 -6.173 11.639 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.238 -5.879 12.573 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.308 -7.465 11.149 1.00 0.00 C ATOM 358 CE1 PHE A 176 3.363 -6.856 13.008 1.00 0.00 C ATOM 359 CE2 PHE A 176 4.436 -8.447 11.582 1.00 0.00 C ATOM 360 CZ PHE A 176 3.462 -8.141 12.512 1.00 0.00 C ATOM 0 H PHE A 176 5.501 -4.489 8.800 1.00 0.00 H new ATOM 0 HA PHE A 176 4.644 -3.626 11.458 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.723 -5.487 10.307 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.894 -4.907 11.953 1.00 0.00 H new ATOM 0 HD1 PHE A 176 4.157 -4.876 12.965 1.00 0.00 H new ATOM 0 HD2 PHE A 176 6.067 -7.708 10.421 1.00 0.00 H new ATOM 0 HE1 PHE A 176 2.602 -6.615 13.735 1.00 0.00 H new ATOM 0 HE2 PHE A 176 4.517 -9.452 11.194 1.00 0.00 H new ATOM 0 HZ PHE A 176 2.779 -8.906 12.851 1.00 0.00 H new ATOM 370 N LEU A 177 6.560 -1.848 9.829 1.00 0.00 N ATOM 371 CA LEU A 177 7.452 -0.701 9.818 1.00 0.00 C ATOM 372 C LEU A 177 7.035 0.298 10.896 1.00 0.00 C ATOM 373 O LEU A 177 7.806 0.594 11.809 1.00 0.00 O ATOM 374 CB LEU A 177 7.445 -0.040 8.437 1.00 0.00 C ATOM 375 CG LEU A 177 8.606 -0.425 7.515 1.00 0.00 C ATOM 376 CD1 LEU A 177 9.782 0.518 7.717 1.00 0.00 C ATOM 377 CD2 LEU A 177 9.031 -1.869 7.744 1.00 0.00 C ATOM 0 H LEU A 177 6.033 -1.981 8.966 1.00 0.00 H new ATOM 0 HA LEU A 177 8.466 -1.038 10.033 1.00 0.00 H new ATOM 0 HB2 LEU A 177 6.509 -0.291 7.938 1.00 0.00 H new ATOM 0 HB3 LEU A 177 7.454 1.042 8.571 1.00 0.00 H new ATOM 0 HG LEU A 177 8.263 -0.335 6.484 1.00 0.00 H new ATOM 0 HD11 LEU A 177 10.598 0.230 7.054 1.00 0.00 H new ATOM 0 HD12 LEU A 177 9.473 1.538 7.490 1.00 0.00 H new ATOM 0 HD13 LEU A 177 10.119 0.463 8.752 1.00 0.00 H new ATOM 0 HD21 LEU A 177 9.857 -2.116 7.076 1.00 0.00 H new ATOM 0 HD22 LEU A 177 9.351 -1.994 8.778 1.00 0.00 H new ATOM 0 HD23 LEU A 177 8.190 -2.532 7.541 1.00 0.00 H new ATOM 389 N PRO A 178 5.794 0.819 10.819 1.00 0.00 N ATOM 390 CA PRO A 178 5.279 1.773 11.808 1.00 0.00 C ATOM 391 C PRO A 178 5.406 1.245 13.233 1.00 0.00 C ATOM 392 O PRO A 178 5.979 0.180 13.460 1.00 0.00 O ATOM 393 CB PRO A 178 3.801 1.912 11.431 1.00 0.00 C ATOM 394 CG PRO A 178 3.742 1.563 9.988 1.00 0.00 C ATOM 395 CD PRO A 178 4.794 0.513 9.778 1.00 0.00 C ATOM 0 HA PRO A 178 5.830 2.713 11.793 1.00 0.00 H new ATOM 0 HB2 PRO A 178 3.177 1.244 12.025 1.00 0.00 H new ATOM 0 HB3 PRO A 178 3.441 2.926 11.608 1.00 0.00 H new ATOM 0 HG2 PRO A 178 2.755 1.188 9.716 1.00 0.00 H new ATOM 0 HG3 PRO A 178 3.933 2.438 9.366 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.388 -0.492 9.894 1.00 0.00 H new ATOM 0 HD3 PRO A 178 5.224 0.570 8.778 1.00 0.00 H new ATOM 403 N LEU A 179 4.870 1.999 14.190 1.00 0.00 N ATOM 404 CA LEU A 179 4.921 1.611 15.593 1.00 0.00 C ATOM 405 C LEU A 179 6.346 1.705 16.114 1.00 0.00 C ATOM 406 O LEU A 179 7.004 0.694 16.358 1.00 0.00 O ATOM 407 CB LEU A 179 4.365 0.195 15.791 1.00 0.00 C ATOM 408 CG LEU A 179 2.959 0.132 16.389 1.00 0.00 C ATOM 409 CD1 LEU A 179 2.000 1.007 15.595 1.00 0.00 C ATOM 410 CD2 LEU A 179 2.463 -1.306 16.429 1.00 0.00 C ATOM 0 H LEU A 179 4.394 2.884 14.016 1.00 0.00 H new ATOM 0 HA LEU A 179 4.296 2.299 16.162 1.00 0.00 H new ATOM 0 HB2 LEU A 179 4.357 -0.314 14.827 1.00 0.00 H new ATOM 0 HB3 LEU A 179 5.044 -0.359 16.439 1.00 0.00 H new ATOM 0 HG LEU A 179 3.001 0.511 17.410 1.00 0.00 H new ATOM 0 HD11 LEU A 179 1.005 0.949 16.036 1.00 0.00 H new ATOM 0 HD12 LEU A 179 2.347 2.040 15.617 1.00 0.00 H new ATOM 0 HD13 LEU A 179 1.960 0.660 14.563 1.00 0.00 H new ATOM 0 HD21 LEU A 179 1.461 -1.334 16.857 1.00 0.00 H new ATOM 0 HD22 LEU A 179 2.436 -1.710 15.417 1.00 0.00 H new ATOM 0 HD23 LEU A 179 3.136 -1.906 17.041 1.00 0.00 H new ATOM 422 N ARG A 180 6.813 2.935 16.270 1.00 0.00 N ATOM 423 CA ARG A 180 8.168 3.190 16.751 1.00 0.00 C ATOM 424 C ARG A 180 9.186 2.807 15.684 1.00 0.00 C ATOM 425 O ARG A 180 9.992 1.894 15.871 1.00 0.00 O ATOM 426 CB ARG A 180 8.441 2.409 18.042 1.00 0.00 C ATOM 427 CG ARG A 180 7.292 2.450 19.037 1.00 0.00 C ATOM 428 CD ARG A 180 7.198 1.154 19.829 1.00 0.00 C ATOM 429 NE ARG A 180 6.804 0.027 18.987 1.00 0.00 N ATOM 430 CZ ARG A 180 6.991 -1.249 19.321 1.00 0.00 C ATOM 431 NH1 ARG A 180 7.564 -1.563 20.477 1.00 0.00 N ATOM 432 NH2 ARG A 180 6.601 -2.213 18.499 1.00 0.00 N ATOM 0 H ARG A 180 6.273 3.777 16.070 1.00 0.00 H new ATOM 0 HA ARG A 180 8.261 4.255 16.965 1.00 0.00 H new ATOM 0 HB2 ARG A 180 8.654 1.370 17.789 1.00 0.00 H new ATOM 0 HB3 ARG A 180 9.336 2.811 18.517 1.00 0.00 H new ATOM 0 HG2 ARG A 180 7.431 3.287 19.721 1.00 0.00 H new ATOM 0 HG3 ARG A 180 6.355 2.623 18.507 1.00 0.00 H new ATOM 0 HD2 ARG A 180 8.161 0.941 20.292 1.00 0.00 H new ATOM 0 HD3 ARG A 180 6.476 1.274 20.636 1.00 0.00 H new ATOM 0 HE ARG A 180 6.360 0.229 18.091 1.00 0.00 H new ATOM 0 HH11 ARG A 180 7.864 -0.825 21.115 1.00 0.00 H new ATOM 0 HH12 ARG A 180 7.705 -2.542 20.727 1.00 0.00 H new ATOM 0 HH21 ARG A 180 6.158 -1.978 17.611 1.00 0.00 H new ATOM 0 HH22 ARG A 180 6.744 -3.190 18.755 1.00 0.00 H new HETATM 446 N HSL A 181 9.120 3.551 14.521 1.00 0.00 N HETATM 447 CA HSL A 181 10.007 3.322 13.402 1.00 0.00 C HETATM 448 C HSL A 181 10.870 4.537 13.093 1.00 0.00 C HETATM 449 O HSL A 181 11.819 4.941 13.721 1.00 0.00 O HETATM 450 CB HSL A 181 9.284 3.068 12.091 1.00 0.00 C HETATM 451 CG HSL A 181 9.299 4.447 11.446 1.00 0.00 C HETATM 452 OD HSL A 181 10.411 5.122 11.975 1.00 0.00 O HETATM 0 HG3 HSL A 181 9.373 4.367 10.361 1.00 0.00 H new HETATM 0 HG2 HSL A 181 8.378 4.987 11.664 1.00 0.00 H new HETATM 0 HB3 HSL A 181 9.798 2.326 11.479 1.00 0.00 H new HETATM 0 HB2 HSL A 181 8.269 2.703 12.249 1.00 0.00 H new HETATM 0 HA HSL A 181 10.582 2.454 13.724 1.00 0.00 H new TER 459 HSL A 181