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= -0.504 K(o=-0.5,f=0) USER MOD Single : A 158 SER OG : rot -120:sc= 0 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 -11.524 -4.913 -10.908 1.00 0.00 N ATOM 2 CA PHE A 155 -11.285 -4.539 -12.327 1.00 0.00 C ATOM 3 C PHE A 155 -9.798 -4.329 -12.599 1.00 0.00 C ATOM 4 O PHE A 155 -9.140 -5.179 -13.198 1.00 0.00 O ATOM 5 CB PHE A 155 -12.060 -3.254 -12.631 1.00 0.00 C ATOM 6 CG PHE A 155 -13.549 -3.444 -12.693 1.00 0.00 C ATOM 7 CD1 PHE A 155 -14.169 -3.774 -13.888 1.00 0.00 C ATOM 8 CD2 PHE A 155 -14.328 -3.289 -11.558 1.00 0.00 C ATOM 9 CE1 PHE A 155 -15.539 -3.946 -13.949 1.00 0.00 C ATOM 10 CE2 PHE A 155 -15.699 -3.459 -11.613 1.00 0.00 C ATOM 11 CZ PHE A 155 -16.304 -3.788 -12.810 1.00 0.00 C ATOM 0 HA PHE A 155 -11.628 -5.348 -12.972 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -11.829 -2.512 -11.866 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -11.715 -2.849 -13.582 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -13.575 -3.898 -14.781 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -13.859 -3.032 -10.620 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -16.011 -4.204 -14.886 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -16.296 -3.335 -10.721 1.00 0.00 H new ATOM 0 HZ PHE A 155 -17.375 -3.922 -12.855 1.00 0.00 H new ATOM 23 N LEU A 156 -9.279 -3.188 -12.158 1.00 0.00 N ATOM 24 CA LEU A 156 -7.878 -2.851 -12.349 1.00 0.00 C ATOM 25 C LEU A 156 -7.491 -1.650 -11.485 1.00 0.00 C ATOM 26 O LEU A 156 -8.198 -1.312 -10.535 1.00 0.00 O ATOM 27 CB LEU A 156 -7.609 -2.561 -13.833 1.00 0.00 C ATOM 28 CG LEU A 156 -6.852 -3.648 -14.615 1.00 0.00 C ATOM 29 CD1 LEU A 156 -5.826 -3.014 -15.541 1.00 0.00 C ATOM 30 CD2 LEU A 156 -6.175 -4.640 -13.678 1.00 0.00 C ATOM 0 H LEU A 156 -9.816 -2.477 -11.662 1.00 0.00 H new ATOM 0 HA LEU A 156 -7.266 -3.699 -12.041 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -8.565 -2.388 -14.326 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -7.042 -1.633 -13.903 1.00 0.00 H new ATOM 0 HG LEU A 156 -7.580 -4.197 -15.212 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -5.298 -3.795 -16.088 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -6.331 -2.355 -16.247 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -5.112 -2.437 -14.953 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -5.650 -5.394 -14.264 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -5.463 -4.113 -13.043 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -6.927 -5.124 -13.055 1.00 0.00 H new ATOM 42 N GLN A 157 -6.364 -1.013 -11.819 1.00 0.00 N ATOM 43 CA GLN A 157 -5.866 0.151 -11.085 1.00 0.00 C ATOM 44 C GLN A 157 -4.906 -0.268 -9.981 1.00 0.00 C ATOM 45 O GLN A 157 -5.292 -0.414 -8.821 1.00 0.00 O ATOM 46 CB GLN A 157 -7.014 0.979 -10.495 1.00 0.00 C ATOM 47 CG GLN A 157 -6.694 2.460 -10.378 1.00 0.00 C ATOM 48 CD GLN A 157 -7.930 3.306 -10.146 1.00 0.00 C ATOM 49 OE1 GLN A 157 -8.084 4.375 -10.738 1.00 0.00 O ATOM 50 NE2 GLN A 157 -8.818 2.832 -9.280 1.00 0.00 N ATOM 0 H GLN A 157 -5.774 -1.290 -12.604 1.00 0.00 H new ATOM 0 HA GLN A 157 -5.328 0.774 -11.800 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -7.899 0.855 -11.119 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -7.262 0.590 -9.508 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -5.994 2.613 -9.557 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -6.195 2.793 -11.288 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -8.649 1.941 -8.812 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -9.669 3.359 -9.082 1.00 0.00 H new ATOM 59 N SER A 158 -3.643 -0.448 -10.359 1.00 0.00 N ATOM 60 CA SER A 158 -2.593 -0.838 -9.427 1.00 0.00 C ATOM 61 C SER A 158 -2.651 -2.317 -9.103 1.00 0.00 C ATOM 62 O SER A 158 -1.729 -3.076 -9.402 1.00 0.00 O ATOM 63 CB SER A 158 -2.679 -0.015 -8.138 1.00 0.00 C ATOM 64 OG SER A 158 -1.415 0.068 -7.503 1.00 0.00 O ATOM 0 H SER A 158 -3.321 -0.327 -11.319 1.00 0.00 H new ATOM 0 HA SER A 158 -1.639 -0.638 -9.914 1.00 0.00 H new ATOM 0 HB2 SER A 158 -3.042 0.987 -8.366 1.00 0.00 H new ATOM 0 HB3 SER A 158 -3.401 -0.469 -7.460 1.00 0.00 H new ATOM 0 HG SER A 158 -1.474 -0.321 -6.605 1.00 0.00 H new ATOM 70 N ASP A 159 -3.736 -2.705 -8.484 1.00 0.00 N ATOM 71 CA ASP A 159 -3.948 -4.093 -8.090 1.00 0.00 C ATOM 72 C ASP A 159 -5.409 -4.374 -7.745 1.00 0.00 C ATOM 73 O ASP A 159 -5.842 -5.525 -7.781 1.00 0.00 O ATOM 74 CB ASP A 159 -3.058 -4.442 -6.895 1.00 0.00 C ATOM 75 CG ASP A 159 -1.722 -5.023 -7.317 1.00 0.00 C ATOM 76 OD1 ASP A 159 -1.699 -5.817 -8.281 1.00 0.00 O ATOM 77 OD2 ASP A 159 -0.700 -4.684 -6.685 1.00 0.00 O ATOM 0 H ASP A 159 -4.501 -2.078 -8.235 1.00 0.00 H new ATOM 0 HA ASP A 159 -3.682 -4.718 -8.943 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -2.889 -3.546 -6.298 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -3.576 -5.157 -6.256 1.00 0.00 H new ATOM 82 N VAL A 160 -6.167 -3.324 -7.409 1.00 0.00 N ATOM 83 CA VAL A 160 -7.579 -3.452 -7.051 1.00 0.00 C ATOM 84 C VAL A 160 -7.765 -4.283 -5.773 1.00 0.00 C ATOM 85 O VAL A 160 -8.390 -3.824 -4.817 1.00 0.00 O ATOM 86 CB VAL A 160 -8.446 -4.018 -8.214 1.00 0.00 C ATOM 87 CG1 VAL A 160 -7.630 -4.256 -9.479 1.00 0.00 C ATOM 88 CG2 VAL A 160 -9.183 -5.292 -7.810 1.00 0.00 C ATOM 0 H VAL A 160 -5.818 -2.366 -7.378 1.00 0.00 H new ATOM 0 HA VAL A 160 -7.935 -2.441 -6.854 1.00 0.00 H new ATOM 0 HB VAL A 160 -9.190 -3.252 -8.436 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -8.278 -4.651 -10.261 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -7.192 -3.315 -9.812 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -6.836 -4.973 -9.270 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -9.775 -5.652 -8.651 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -8.460 -6.055 -7.522 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -9.841 -5.080 -6.967 1.00 0.00 H new ATOM 98 N PHE A 161 -7.216 -5.493 -5.760 1.00 0.00 N ATOM 99 CA PHE A 161 -7.315 -6.375 -4.600 1.00 0.00 C ATOM 100 C PHE A 161 -6.462 -5.867 -3.436 1.00 0.00 C ATOM 101 O PHE A 161 -6.394 -6.506 -2.386 1.00 0.00 O ATOM 102 CB PHE A 161 -6.882 -7.793 -4.977 1.00 0.00 C ATOM 103 CG PHE A 161 -7.376 -8.843 -4.025 1.00 0.00 C ATOM 104 CD1 PHE A 161 -8.708 -8.878 -3.643 1.00 0.00 C ATOM 105 CD2 PHE A 161 -6.511 -9.797 -3.513 1.00 0.00 C ATOM 106 CE1 PHE A 161 -9.167 -9.844 -2.768 1.00 0.00 C ATOM 107 CE2 PHE A 161 -6.964 -10.765 -2.638 1.00 0.00 C ATOM 108 CZ PHE A 161 -8.294 -10.789 -2.264 1.00 0.00 C ATOM 0 H PHE A 161 -6.695 -5.888 -6.543 1.00 0.00 H new ATOM 0 HA PHE A 161 -8.357 -6.385 -4.279 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -7.247 -8.021 -5.978 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -5.793 -7.833 -5.017 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -9.395 -8.142 -4.034 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -5.470 -9.783 -3.802 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -10.207 -9.860 -2.478 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -6.279 -11.503 -2.246 1.00 0.00 H new ATOM 0 HZ PHE A 161 -8.650 -11.545 -1.579 1.00 0.00 H new ATOM 118 N PHE A 162 -5.815 -4.720 -3.626 1.00 0.00 N ATOM 119 CA PHE A 162 -4.971 -4.137 -2.591 1.00 0.00 C ATOM 120 C PHE A 162 -4.630 -2.682 -2.910 1.00 0.00 C ATOM 121 O PHE A 162 -3.769 -2.084 -2.264 1.00 0.00 O ATOM 122 CB PHE A 162 -3.685 -4.945 -2.436 1.00 0.00 C ATOM 123 CG PHE A 162 -3.727 -5.929 -1.302 1.00 0.00 C ATOM 124 CD1 PHE A 162 -4.167 -5.541 -0.047 1.00 0.00 C ATOM 125 CD2 PHE A 162 -3.325 -7.242 -1.490 1.00 0.00 C ATOM 126 CE1 PHE A 162 -4.206 -6.441 0.999 1.00 0.00 C ATOM 127 CE2 PHE A 162 -3.360 -8.148 -0.446 1.00 0.00 C ATOM 128 CZ PHE A 162 -3.802 -7.747 0.799 1.00 0.00 C ATOM 0 H PHE A 162 -5.860 -4.177 -4.488 1.00 0.00 H new ATOM 0 HA PHE A 162 -5.528 -4.163 -1.655 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -3.488 -5.481 -3.364 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -2.852 -4.260 -2.281 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -4.484 -4.521 0.115 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -2.981 -7.561 -2.463 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -4.552 -6.125 1.972 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -3.042 -9.168 -0.604 1.00 0.00 H new ATOM 0 HZ PHE A 162 -3.832 -8.453 1.615 1.00 0.00 H new ATOM 138 N LEU A 163 -5.322 -2.107 -3.892 1.00 0.00 N ATOM 139 CA LEU A 163 -5.103 -0.720 -4.265 1.00 0.00 C ATOM 140 C LEU A 163 -5.597 0.185 -3.147 1.00 0.00 C ATOM 141 O LEU A 163 -5.038 1.251 -2.894 1.00 0.00 O ATOM 142 CB LEU A 163 -5.834 -0.407 -5.578 1.00 0.00 C ATOM 143 CG LEU A 163 -6.065 1.078 -5.872 1.00 0.00 C ATOM 144 CD1 LEU A 163 -4.744 1.788 -6.114 1.00 0.00 C ATOM 145 CD2 LEU A 163 -6.991 1.247 -7.068 1.00 0.00 C ATOM 0 H LEU A 163 -6.038 -2.584 -4.441 1.00 0.00 H new ATOM 0 HA LEU A 163 -4.038 -0.546 -4.418 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -5.264 -0.837 -6.401 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -6.801 -0.910 -5.563 1.00 0.00 H new ATOM 0 HG LEU A 163 -6.541 1.530 -5.002 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -4.930 2.842 -6.321 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -4.115 1.698 -5.228 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -4.238 1.335 -6.966 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -7.144 2.309 -7.263 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -6.543 0.778 -7.944 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -7.950 0.775 -6.855 1.00 0.00 H new ATOM 157 N PHE A 164 -6.653 -0.266 -2.472 1.00 0.00 N ATOM 158 CA PHE A 164 -7.238 0.479 -1.364 1.00 0.00 C ATOM 159 C PHE A 164 -7.452 1.938 -1.749 1.00 0.00 C ATOM 160 O PHE A 164 -7.349 2.833 -0.909 1.00 0.00 O ATOM 161 CB PHE A 164 -6.335 0.383 -0.132 1.00 0.00 C ATOM 162 CG PHE A 164 -7.063 -0.042 1.112 1.00 0.00 C ATOM 163 CD1 PHE A 164 -8.279 0.531 1.449 1.00 0.00 C ATOM 164 CD2 PHE A 164 -6.532 -1.016 1.944 1.00 0.00 C ATOM 165 CE1 PHE A 164 -8.951 0.142 2.593 1.00 0.00 C ATOM 166 CE2 PHE A 164 -7.200 -1.409 3.088 1.00 0.00 C ATOM 167 CZ PHE A 164 -8.412 -0.829 3.412 1.00 0.00 C ATOM 0 H PHE A 164 -7.121 -1.149 -2.676 1.00 0.00 H new ATOM 0 HA PHE A 164 -8.208 0.042 -1.127 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -5.532 -0.326 -0.334 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -5.868 1.352 0.043 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -8.707 1.290 0.811 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -5.585 -1.473 1.695 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -9.897 0.598 2.845 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -6.776 -2.168 3.728 1.00 0.00 H new ATOM 0 HZ PHE A 164 -8.937 -1.135 4.305 1.00 0.00 H new ATOM 177 N LEU A 165 -7.732 2.166 -3.034 1.00 0.00 N ATOM 178 CA LEU A 165 -7.949 3.515 -3.567 1.00 0.00 C ATOM 179 C LEU A 165 -6.625 4.166 -3.949 1.00 0.00 C ATOM 180 O LEU A 165 -6.570 5.007 -4.845 1.00 0.00 O ATOM 181 CB LEU A 165 -8.670 4.407 -2.552 1.00 0.00 C ATOM 182 CG LEU A 165 -9.755 5.312 -3.137 1.00 0.00 C ATOM 183 CD1 LEU A 165 -9.198 6.138 -4.286 1.00 0.00 C ATOM 184 CD2 LEU A 165 -10.943 4.483 -3.600 1.00 0.00 C ATOM 0 H LEU A 165 -7.815 1.426 -3.732 1.00 0.00 H new ATOM 0 HA LEU A 165 -8.574 3.412 -4.454 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -9.121 3.772 -1.790 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -7.930 5.031 -2.050 1.00 0.00 H new ATOM 0 HG LEU A 165 -10.094 5.995 -2.358 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -9.984 6.776 -4.690 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -8.378 6.758 -3.924 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -8.833 5.473 -5.068 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -11.707 5.141 -4.014 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -10.618 3.778 -4.365 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -11.356 3.935 -2.753 1.00 0.00 H new ATOM 196 N LEU A 166 -5.567 3.782 -3.245 1.00 0.00 N ATOM 197 CA LEU A 166 -4.245 4.333 -3.479 1.00 0.00 C ATOM 198 C LEU A 166 -3.184 3.417 -2.871 1.00 0.00 C ATOM 199 O LEU A 166 -3.286 3.040 -1.703 1.00 0.00 O ATOM 200 CB LEU A 166 -4.170 5.729 -2.854 1.00 0.00 C ATOM 201 CG LEU A 166 -3.722 6.852 -3.793 1.00 0.00 C ATOM 202 CD1 LEU A 166 -2.255 6.691 -4.163 1.00 0.00 C ATOM 203 CD2 LEU A 166 -4.591 6.889 -5.042 1.00 0.00 C ATOM 0 H LEU A 166 -5.604 3.085 -2.502 1.00 0.00 H new ATOM 0 HA LEU A 166 -4.059 4.408 -4.550 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -5.153 5.983 -2.457 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -3.484 5.692 -2.008 1.00 0.00 H new ATOM 0 HG LEU A 166 -3.839 7.801 -3.269 1.00 0.00 H new ATOM 0 HD11 LEU A 166 -1.957 7.499 -4.831 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -1.646 6.724 -3.259 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -2.109 5.734 -4.664 1.00 0.00 H new ATOM 0 HD21 LEU A 166 -4.255 7.694 -5.695 1.00 0.00 H new ATOM 0 HD22 LEU A 166 -4.512 5.938 -5.569 1.00 0.00 H new ATOM 0 HD23 LEU A 166 -5.629 7.061 -4.758 1.00 0.00 H new ATOM 215 N PRO A 167 -2.154 3.033 -3.646 1.00 0.00 N ATOM 216 CA PRO A 167 -1.095 2.150 -3.153 1.00 0.00 C ATOM 217 C PRO A 167 -0.107 2.877 -2.241 1.00 0.00 C ATOM 218 O PRO A 167 0.686 3.695 -2.706 1.00 0.00 O ATOM 219 CB PRO A 167 -0.400 1.694 -4.435 1.00 0.00 C ATOM 220 CG PRO A 167 -0.600 2.820 -5.389 1.00 0.00 C ATOM 221 CD PRO A 167 -1.940 3.421 -5.056 1.00 0.00 C ATOM 0 HA PRO A 167 -1.490 1.334 -2.548 1.00 0.00 H new ATOM 0 HB2 PRO A 167 0.659 1.501 -4.265 1.00 0.00 H new ATOM 0 HB3 PRO A 167 -0.835 0.770 -4.815 1.00 0.00 H new ATOM 0 HG2 PRO A 167 0.194 3.560 -5.289 1.00 0.00 H new ATOM 0 HG3 PRO A 167 -0.578 2.466 -6.420 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -1.935 4.504 -5.177 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -2.726 3.031 -5.703 1.00 0.00 H new ATOM 229 N PRO A 168 -0.139 2.591 -0.925 1.00 0.00 N ATOM 230 CA PRO A 168 0.764 3.232 0.036 1.00 0.00 C ATOM 231 C PRO A 168 2.226 2.882 -0.219 1.00 0.00 C ATOM 232 O PRO A 168 3.058 3.767 -0.413 1.00 0.00 O ATOM 233 CB PRO A 168 0.310 2.681 1.393 1.00 0.00 C ATOM 234 CG PRO A 168 -0.431 1.426 1.078 1.00 0.00 C ATOM 235 CD PRO A 168 -1.050 1.632 -0.275 1.00 0.00 C ATOM 0 HA PRO A 168 0.714 4.319 -0.030 1.00 0.00 H new ATOM 0 HB2 PRO A 168 1.163 2.482 2.042 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -0.328 3.395 1.914 1.00 0.00 H new ATOM 0 HG2 PRO A 168 0.242 0.568 1.072 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -1.195 1.226 1.829 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -1.115 0.698 -0.833 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -2.062 2.029 -0.198 1.00 0.00 H new ATOM 243 N ILE A 169 2.529 1.583 -0.216 1.00 0.00 N ATOM 244 CA ILE A 169 3.890 1.092 -0.445 1.00 0.00 C ATOM 245 C ILE A 169 4.729 1.126 0.836 1.00 0.00 C ATOM 246 O ILE A 169 5.564 0.255 1.057 1.00 0.00 O ATOM 247 CB ILE A 169 4.608 1.883 -1.573 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.328 0.920 -2.518 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.590 2.906 -1.009 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.012 1.610 -3.679 1.00 0.00 C ATOM 0 H ILE A 169 1.843 0.845 -0.056 1.00 0.00 H new ATOM 0 HA ILE A 169 3.793 0.054 -0.764 1.00 0.00 H new ATOM 0 HB ILE A 169 3.847 2.430 -2.130 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.070 0.356 -1.953 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.608 0.200 -2.907 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.072 3.438 -1.829 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.054 3.617 -0.380 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.347 2.394 -0.414 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.502 0.866 -4.307 1.00 0.00 H new ATOM 0 HD12 ILE A 169 5.272 2.151 -4.268 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.756 2.310 -3.299 1.00 0.00 H new ATOM 262 N ILE A 170 4.498 2.136 1.669 1.00 0.00 N ATOM 263 CA ILE A 170 5.226 2.285 2.924 1.00 0.00 C ATOM 264 C ILE A 170 4.660 1.365 4.000 1.00 0.00 C ATOM 265 O ILE A 170 5.365 0.512 4.537 1.00 0.00 O ATOM 266 CB ILE A 170 5.177 3.739 3.430 1.00 0.00 C ATOM 267 CG1 ILE A 170 5.571 4.704 2.310 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.089 3.913 4.636 1.00 0.00 C ATOM 269 CD1 ILE A 170 4.387 5.261 1.550 1.00 0.00 C ATOM 0 H ILE A 170 3.808 2.867 1.496 1.00 0.00 H new ATOM 0 HA ILE A 170 6.262 2.011 2.724 1.00 0.00 H new ATOM 0 HB ILE A 170 4.157 3.967 3.738 1.00 0.00 H new ATOM 0 HG12 ILE A 170 6.140 5.530 2.736 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.231 4.189 1.612 1.00 0.00 H new ATOM 0 HG21 ILE A 170 6.043 4.946 4.981 1.00 0.00 H new ATOM 0 HG22 ILE A 170 5.765 3.248 5.436 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.114 3.670 4.355 1.00 0.00 H new ATOM 0 HD11 ILE A 170 4.740 5.937 0.771 1.00 0.00 H new ATOM 0 HD12 ILE A 170 3.829 4.443 1.095 1.00 0.00 H new ATOM 0 HD13 ILE A 170 3.738 5.805 2.236 1.00 0.00 H new ATOM 281 N LEU A 171 3.379 1.542 4.306 1.00 0.00 N ATOM 282 CA LEU A 171 2.714 0.721 5.312 1.00 0.00 C ATOM 283 C LEU A 171 2.593 -0.713 4.817 1.00 0.00 C ATOM 284 O LEU A 171 2.912 -1.662 5.529 1.00 0.00 O ATOM 285 CB LEU A 171 1.326 1.283 5.628 1.00 0.00 C ATOM 286 CG LEU A 171 1.315 2.613 6.386 1.00 0.00 C ATOM 287 CD1 LEU A 171 2.155 2.513 7.649 1.00 0.00 C ATOM 288 CD2 LEU A 171 1.819 3.739 5.496 1.00 0.00 C ATOM 0 H LEU A 171 2.781 2.246 3.873 1.00 0.00 H new ATOM 0 HA LEU A 171 3.312 0.735 6.223 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.783 1.413 4.692 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.778 0.545 6.214 1.00 0.00 H new ATOM 0 HG LEU A 171 0.288 2.837 6.673 1.00 0.00 H new ATOM 0 HD11 LEU A 171 2.136 3.467 8.175 1.00 0.00 H new ATOM 0 HD12 LEU A 171 1.749 1.734 8.295 1.00 0.00 H new ATOM 0 HD13 LEU A 171 3.183 2.266 7.384 1.00 0.00 H new ATOM 0 HD21 LEU A 171 1.804 4.677 6.052 1.00 0.00 H new ATOM 0 HD22 LEU A 171 2.839 3.522 5.177 1.00 0.00 H new ATOM 0 HD23 LEU A 171 1.176 3.826 4.620 1.00 0.00 H new ATOM 300 N ASP A 172 2.136 -0.855 3.579 1.00 0.00 N ATOM 301 CA ASP A 172 1.971 -2.161 2.956 1.00 0.00 C ATOM 302 C ASP A 172 3.319 -2.780 2.588 1.00 0.00 C ATOM 303 O ASP A 172 3.370 -3.887 2.051 1.00 0.00 O ATOM 304 CB ASP A 172 1.094 -2.047 1.710 1.00 0.00 C ATOM 305 CG ASP A 172 -0.386 -2.123 2.037 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.899 -3.249 2.203 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.029 -1.057 2.126 1.00 0.00 O ATOM 0 H ASP A 172 1.871 -0.072 2.982 1.00 0.00 H new ATOM 0 HA ASP A 172 1.485 -2.814 3.681 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.304 -1.104 1.206 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.351 -2.845 1.013 1.00 0.00 H new ATOM 312 N ALA A 173 4.413 -2.073 2.877 1.00 0.00 N ATOM 313 CA ALA A 173 5.738 -2.587 2.569 1.00 0.00 C ATOM 314 C ALA A 173 6.099 -3.699 3.544 1.00 0.00 C ATOM 315 O ALA A 173 6.272 -4.855 3.156 1.00 0.00 O ATOM 316 CB ALA A 173 6.778 -1.477 2.629 1.00 0.00 C ATOM 0 H ALA A 173 4.404 -1.154 3.319 1.00 0.00 H new ATOM 0 HA ALA A 173 5.728 -2.987 1.555 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.761 -1.886 2.395 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.526 -0.702 1.905 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.793 -1.046 3.630 1.00 0.00 H new ATOM 322 N GLY A 174 6.187 -3.337 4.817 1.00 0.00 N ATOM 323 CA GLY A 174 6.500 -4.301 5.852 1.00 0.00 C ATOM 324 C GLY A 174 5.354 -4.464 6.834 1.00 0.00 C ATOM 325 O GLY A 174 5.342 -5.396 7.639 1.00 0.00 O ATOM 0 H GLY A 174 6.046 -2.384 5.153 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.727 -5.264 5.395 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.395 -3.983 6.387 1.00 0.00 H new ATOM 329 N TYR A 175 4.382 -3.552 6.762 1.00 0.00 N ATOM 330 CA TYR A 175 3.214 -3.584 7.638 1.00 0.00 C ATOM 331 C TYR A 175 3.569 -3.175 9.068 1.00 0.00 C ATOM 332 O TYR A 175 2.976 -2.249 9.620 1.00 0.00 O ATOM 333 CB TYR A 175 2.574 -4.976 7.631 1.00 0.00 C ATOM 334 CG TYR A 175 1.134 -4.976 7.171 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.817 -4.928 5.819 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.092 -5.023 8.088 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.498 -4.927 5.395 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.225 -5.023 7.671 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.515 -4.975 6.324 1.00 0.00 C ATOM 340 OH TYR A 175 -2.826 -4.975 5.906 1.00 0.00 O ATOM 0 H TYR A 175 4.384 -2.777 6.099 1.00 0.00 H new ATOM 0 HA TYR A 175 2.496 -2.860 7.251 1.00 0.00 H new ATOM 0 HB2 TYR A 175 3.155 -5.631 6.981 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.626 -5.396 8.635 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.611 -4.891 5.088 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.315 -5.060 9.144 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -0.728 -4.889 4.340 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -2.024 -5.060 8.397 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.418 -5.013 6.686 1.00 0.00 H new ATOM 350 N PHE A 176 4.531 -3.870 9.669 1.00 0.00 N ATOM 351 CA PHE A 176 4.945 -3.571 11.036 1.00 0.00 C ATOM 352 C PHE A 176 6.141 -2.619 11.064 1.00 0.00 C ATOM 353 O PHE A 176 6.483 -2.073 12.114 1.00 0.00 O ATOM 354 CB PHE A 176 5.286 -4.864 11.784 1.00 0.00 C ATOM 355 CG PHE A 176 6.563 -5.511 11.322 1.00 0.00 C ATOM 356 CD1 PHE A 176 6.587 -6.286 10.173 1.00 0.00 C ATOM 357 CD2 PHE A 176 7.737 -5.345 12.037 1.00 0.00 C ATOM 358 CE1 PHE A 176 7.759 -6.882 9.747 1.00 0.00 C ATOM 359 CE2 PHE A 176 8.912 -5.938 11.617 1.00 0.00 C ATOM 360 CZ PHE A 176 8.922 -6.708 10.470 1.00 0.00 C ATOM 0 H PHE A 176 5.037 -4.641 9.233 1.00 0.00 H new ATOM 0 HA PHE A 176 4.110 -3.078 11.534 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.364 -4.647 12.849 1.00 0.00 H new ATOM 0 HB3 PHE A 176 4.466 -5.571 11.662 1.00 0.00 H new ATOM 0 HD1 PHE A 176 5.680 -6.426 9.604 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.734 -4.744 12.935 1.00 0.00 H new ATOM 0 HE1 PHE A 176 7.765 -7.483 8.850 1.00 0.00 H new ATOM 0 HE2 PHE A 176 9.821 -5.800 12.184 1.00 0.00 H new ATOM 0 HZ PHE A 176 9.839 -7.173 10.139 1.00 0.00 H new ATOM 370 N LEU A 177 6.775 -2.418 9.911 1.00 0.00 N ATOM 371 CA LEU A 177 7.928 -1.529 9.817 1.00 0.00 C ATOM 372 C LEU A 177 7.617 -0.146 10.398 1.00 0.00 C ATOM 373 O LEU A 177 8.439 0.425 11.116 1.00 0.00 O ATOM 374 CB LEU A 177 8.383 -1.396 8.362 1.00 0.00 C ATOM 375 CG LEU A 177 9.086 -2.628 7.790 1.00 0.00 C ATOM 376 CD1 LEU A 177 9.328 -2.457 6.297 1.00 0.00 C ATOM 377 CD2 LEU A 177 10.398 -2.882 8.519 1.00 0.00 C ATOM 0 H LEU A 177 6.509 -2.859 9.030 1.00 0.00 H new ATOM 0 HA LEU A 177 8.734 -1.969 10.404 1.00 0.00 H new ATOM 0 HB2 LEU A 177 7.513 -1.173 7.744 1.00 0.00 H new ATOM 0 HB3 LEU A 177 9.057 -0.543 8.284 1.00 0.00 H new ATOM 0 HG LEU A 177 8.440 -3.493 7.937 1.00 0.00 H new ATOM 0 HD11 LEU A 177 9.829 -3.342 5.906 1.00 0.00 H new ATOM 0 HD12 LEU A 177 8.374 -2.325 5.787 1.00 0.00 H new ATOM 0 HD13 LEU A 177 9.955 -1.581 6.128 1.00 0.00 H new ATOM 0 HD21 LEU A 177 10.884 -3.762 8.098 1.00 0.00 H new ATOM 0 HD22 LEU A 177 11.052 -2.017 8.404 1.00 0.00 H new ATOM 0 HD23 LEU A 177 10.200 -3.048 9.578 1.00 0.00 H new ATOM 389 N PRO A 178 6.429 0.414 10.099 1.00 0.00 N ATOM 390 CA PRO A 178 6.032 1.734 10.605 1.00 0.00 C ATOM 391 C PRO A 178 6.045 1.795 12.130 1.00 0.00 C ATOM 392 O PRO A 178 6.742 1.022 12.785 1.00 0.00 O ATOM 393 CB PRO A 178 4.604 1.914 10.076 1.00 0.00 C ATOM 394 CG PRO A 178 4.501 0.982 8.918 1.00 0.00 C ATOM 395 CD PRO A 178 5.383 -0.185 9.250 1.00 0.00 C ATOM 0 HA PRO A 178 6.719 2.515 10.279 1.00 0.00 H new ATOM 0 HB2 PRO A 178 3.866 1.675 10.842 1.00 0.00 H new ATOM 0 HB3 PRO A 178 4.423 2.945 9.770 1.00 0.00 H new ATOM 0 HG2 PRO A 178 3.470 0.662 8.765 1.00 0.00 H new ATOM 0 HG3 PRO A 178 4.824 1.466 7.997 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.835 -0.967 9.777 1.00 0.00 H new ATOM 0 HD3 PRO A 178 5.804 -0.640 8.353 1.00 0.00 H new ATOM 403 N LEU A 179 5.273 2.725 12.691 1.00 0.00 N ATOM 404 CA LEU A 179 5.196 2.893 14.139 1.00 0.00 C ATOM 405 C LEU A 179 6.455 3.572 14.664 1.00 0.00 C ATOM 406 O LEU A 179 7.277 2.955 15.342 1.00 0.00 O ATOM 407 CB LEU A 179 4.986 1.544 14.839 1.00 0.00 C ATOM 408 CG LEU A 179 3.708 1.442 15.673 1.00 0.00 C ATOM 409 CD1 LEU A 179 3.318 -0.014 15.876 1.00 0.00 C ATOM 410 CD2 LEU A 179 3.891 2.139 17.013 1.00 0.00 C ATOM 0 H LEU A 179 4.691 3.374 12.162 1.00 0.00 H new ATOM 0 HA LEU A 179 4.338 3.528 14.360 1.00 0.00 H new ATOM 0 HB2 LEU A 179 4.973 0.758 14.084 1.00 0.00 H new ATOM 0 HB3 LEU A 179 5.841 1.350 15.487 1.00 0.00 H new ATOM 0 HG LEU A 179 2.903 1.940 15.133 1.00 0.00 H new ATOM 0 HD11 LEU A 179 2.407 -0.067 16.472 1.00 0.00 H new ATOM 0 HD12 LEU A 179 3.146 -0.483 14.907 1.00 0.00 H new ATOM 0 HD13 LEU A 179 4.121 -0.537 16.395 1.00 0.00 H new ATOM 0 HD21 LEU A 179 2.972 2.057 17.594 1.00 0.00 H new ATOM 0 HD22 LEU A 179 4.709 1.669 17.559 1.00 0.00 H new ATOM 0 HD23 LEU A 179 4.123 3.191 16.847 1.00 0.00 H new ATOM 422 N ARG A 180 6.600 4.852 14.339 1.00 0.00 N ATOM 423 CA ARG A 180 7.759 5.623 14.772 1.00 0.00 C ATOM 424 C ARG A 180 9.035 5.098 14.122 1.00 0.00 C ATOM 425 O ARG A 180 10.050 4.897 14.792 1.00 0.00 O ATOM 426 CB ARG A 180 7.889 5.572 16.297 1.00 0.00 C ATOM 427 CG ARG A 180 6.579 5.817 17.026 1.00 0.00 C ATOM 428 CD ARG A 180 6.188 7.285 16.993 1.00 0.00 C ATOM 429 NE ARG A 180 4.795 7.489 17.384 1.00 0.00 N ATOM 430 CZ ARG A 180 4.348 7.347 18.629 1.00 0.00 C ATOM 431 NH1 ARG A 180 5.178 7.007 19.607 1.00 0.00 N ATOM 432 NH2 ARG A 180 3.065 7.547 18.900 1.00 0.00 N ATOM 0 H ARG A 180 5.930 5.377 13.777 1.00 0.00 H new ATOM 0 HA ARG A 180 7.615 6.658 14.461 1.00 0.00 H new ATOM 0 HB2 ARG A 180 8.281 4.597 16.588 1.00 0.00 H new ATOM 0 HB3 ARG A 180 8.618 6.317 16.617 1.00 0.00 H new ATOM 0 HG2 ARG A 180 5.790 5.219 16.569 1.00 0.00 H new ATOM 0 HG3 ARG A 180 6.670 5.487 18.061 1.00 0.00 H new ATOM 0 HD2 ARG A 180 6.839 7.849 17.662 1.00 0.00 H new ATOM 0 HD3 ARG A 180 6.344 7.679 15.989 1.00 0.00 H new ATOM 0 HE ARG A 180 4.127 7.756 16.661 1.00 0.00 H new ATOM 0 HH11 ARG A 180 6.166 6.853 19.407 1.00 0.00 H new ATOM 0 HH12 ARG A 180 4.828 6.900 20.559 1.00 0.00 H new ATOM 0 HH21 ARG A 180 2.421 7.810 18.154 1.00 0.00 H new ATOM 0 HH22 ARG A 180 2.722 7.438 19.855 1.00 0.00 H new HETATM 446 N HSL A 181 8.958 4.876 12.760 1.00 0.00 N HETATM 447 CA HSL A 181 10.080 4.379 11.992 1.00 0.00 C HETATM 448 C HSL A 181 10.527 5.365 10.921 1.00 0.00 C HETATM 449 O HSL A 181 10.601 6.566 11.018 1.00 0.00 O HETATM 450 CB HSL A 181 9.777 3.121 11.194 1.00 0.00 C HETATM 451 CG HSL A 181 10.661 3.300 9.968 1.00 0.00 C HETATM 452 OD HSL A 181 10.838 4.684 9.806 1.00 0.00 O HETATM 0 HG3 HSL A 181 11.620 2.799 10.104 1.00 0.00 H new HETATM 0 HG2 HSL A 181 10.195 2.862 9.085 1.00 0.00 H new HETATM 0 HB3 HSL A 181 10.027 2.217 11.748 1.00 0.00 H new HETATM 0 HB2 HSL A 181 8.722 3.051 10.929 1.00 0.00 H new HETATM 0 HA HSL A 181 10.831 4.199 12.761 1.00 0.00 H new TER 459 HSL A 181