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= -1.83 X(o=-1.8,f=-1.4) USER MOD Single : A 158 SER OG : rot -70:sc= 0.901 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 3.428 0.525 -12.472 1.00 0.00 N ATOM 2 CA PHE A 155 2.665 0.809 -11.229 1.00 0.00 C ATOM 3 C PHE A 155 1.168 0.894 -11.507 1.00 0.00 C ATOM 4 O PHE A 155 0.747 1.027 -12.656 1.00 0.00 O ATOM 5 CB PHE A 155 3.168 2.127 -10.639 1.00 0.00 C ATOM 6 CG PHE A 155 2.977 3.305 -11.551 1.00 0.00 C ATOM 7 CD1 PHE A 155 1.712 3.824 -11.779 1.00 0.00 C ATOM 8 CD2 PHE A 155 4.063 3.894 -12.180 1.00 0.00 C ATOM 9 CE1 PHE A 155 1.534 4.908 -12.617 1.00 0.00 C ATOM 10 CE2 PHE A 155 3.890 4.977 -13.020 1.00 0.00 C ATOM 11 CZ PHE A 155 2.625 5.485 -13.239 1.00 0.00 C ATOM 0 HA PHE A 155 2.821 -0.004 -10.520 1.00 0.00 H new ATOM 0 HB2 PHE A 155 2.648 2.317 -9.700 1.00 0.00 H new ATOM 0 HB3 PHE A 155 4.228 2.029 -10.403 1.00 0.00 H new ATOM 0 HD1 PHE A 155 0.856 3.376 -11.296 1.00 0.00 H new ATOM 0 HD2 PHE A 155 5.055 3.502 -12.011 1.00 0.00 H new ATOM 0 HE1 PHE A 155 0.543 5.304 -12.786 1.00 0.00 H new ATOM 0 HE2 PHE A 155 4.744 5.426 -13.505 1.00 0.00 H new ATOM 0 HZ PHE A 155 2.488 6.332 -13.895 1.00 0.00 H new ATOM 23 N LEU A 156 0.368 0.819 -10.447 1.00 0.00 N ATOM 24 CA LEU A 156 -1.080 0.888 -10.574 1.00 0.00 C ATOM 25 C LEU A 156 -1.731 1.165 -9.222 1.00 0.00 C ATOM 26 O LEU A 156 -2.158 2.285 -8.946 1.00 0.00 O ATOM 27 CB LEU A 156 -1.628 -0.418 -11.156 1.00 0.00 C ATOM 28 CG LEU A 156 -1.528 -0.544 -12.677 1.00 0.00 C ATOM 29 CD1 LEU A 156 -0.343 -1.415 -13.066 1.00 0.00 C ATOM 30 CD2 LEU A 156 -2.817 -1.112 -13.252 1.00 0.00 C ATOM 0 H LEU A 156 0.702 0.710 -9.489 1.00 0.00 H new ATOM 0 HA LEU A 156 -1.320 1.708 -11.251 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -1.093 -1.252 -10.702 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -2.675 -0.515 -10.867 1.00 0.00 H new ATOM 0 HG LEU A 156 -1.374 0.452 -13.093 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -0.289 -1.492 -14.152 1.00 0.00 H new ATOM 0 HD12 LEU A 156 0.577 -0.968 -12.688 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -0.466 -2.410 -12.637 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -2.727 -1.194 -14.335 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -3.001 -2.099 -12.827 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -3.648 -0.450 -13.006 1.00 0.00 H new ATOM 42 N GLN A 157 -1.801 0.130 -8.383 1.00 0.00 N ATOM 43 CA GLN A 157 -2.395 0.240 -7.049 1.00 0.00 C ATOM 44 C GLN A 157 -3.921 0.155 -7.098 1.00 0.00 C ATOM 45 O GLN A 157 -4.576 0.120 -6.056 1.00 0.00 O ATOM 46 CB GLN A 157 -1.969 1.542 -6.364 1.00 0.00 C ATOM 47 CG GLN A 157 -0.492 1.860 -6.531 1.00 0.00 C ATOM 48 CD GLN A 157 0.213 2.073 -5.205 1.00 0.00 C ATOM 49 OE1 GLN A 157 1.317 1.574 -4.989 1.00 0.00 O ATOM 50 NE2 GLN A 157 -0.424 2.816 -4.308 1.00 0.00 N ATOM 0 H GLN A 157 -1.451 -0.801 -8.606 1.00 0.00 H new ATOM 0 HA GLN A 157 -2.026 -0.605 -6.467 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -2.558 2.365 -6.768 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -2.200 1.477 -5.301 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -0.007 1.045 -7.069 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -0.384 2.755 -7.143 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -1.338 3.210 -4.529 1.00 0.00 H new ATOM 0 HE22 GLN A 157 0.001 2.992 -3.398 1.00 0.00 H new ATOM 59 N SER A 158 -4.488 0.116 -8.307 1.00 0.00 N ATOM 60 CA SER A 158 -5.939 0.027 -8.483 1.00 0.00 C ATOM 61 C SER A 158 -6.630 1.368 -8.225 1.00 0.00 C ATOM 62 O SER A 158 -7.480 1.793 -9.008 1.00 0.00 O ATOM 63 CB SER A 158 -6.530 -1.051 -7.566 1.00 0.00 C ATOM 64 OG SER A 158 -6.916 -0.509 -6.314 1.00 0.00 O ATOM 0 H SER A 158 -3.962 0.145 -9.180 1.00 0.00 H new ATOM 0 HA SER A 158 -6.120 -0.247 -9.522 1.00 0.00 H new ATOM 0 HB2 SER A 158 -7.394 -1.508 -8.049 1.00 0.00 H new ATOM 0 HB3 SER A 158 -5.796 -1.842 -7.411 1.00 0.00 H new ATOM 0 HG SER A 158 -6.116 -0.266 -5.802 1.00 0.00 H new ATOM 70 N ASP A 159 -6.276 2.025 -7.124 1.00 0.00 N ATOM 71 CA ASP A 159 -6.880 3.306 -6.774 1.00 0.00 C ATOM 72 C ASP A 159 -6.335 4.433 -7.645 1.00 0.00 C ATOM 73 O ASP A 159 -7.059 5.371 -7.979 1.00 0.00 O ATOM 74 CB ASP A 159 -6.627 3.623 -5.300 1.00 0.00 C ATOM 75 CG ASP A 159 -7.666 3.000 -4.389 1.00 0.00 C ATOM 76 OD1 ASP A 159 -8.871 3.237 -4.615 1.00 0.00 O ATOM 77 OD2 ASP A 159 -7.274 2.276 -3.449 1.00 0.00 O ATOM 0 H ASP A 159 -5.576 1.692 -6.461 1.00 0.00 H new ATOM 0 HA ASP A 159 -7.953 3.228 -6.949 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -5.638 3.263 -5.018 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -6.625 4.704 -5.159 1.00 0.00 H new ATOM 82 N VAL A 160 -5.061 4.331 -8.019 1.00 0.00 N ATOM 83 CA VAL A 160 -4.407 5.321 -8.856 1.00 0.00 C ATOM 84 C VAL A 160 -4.253 6.668 -8.142 1.00 0.00 C ATOM 85 O VAL A 160 -3.157 7.225 -8.103 1.00 0.00 O ATOM 86 CB VAL A 160 -5.108 5.490 -10.226 1.00 0.00 C ATOM 87 CG1 VAL A 160 -6.156 4.409 -10.471 1.00 0.00 C ATOM 88 CG2 VAL A 160 -5.719 6.877 -10.390 1.00 0.00 C ATOM 0 H VAL A 160 -4.456 3.556 -7.747 1.00 0.00 H new ATOM 0 HA VAL A 160 -3.405 4.939 -9.053 1.00 0.00 H new ATOM 0 HB VAL A 160 -4.330 5.377 -10.981 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -6.622 4.568 -11.444 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -5.679 3.429 -10.452 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -6.917 4.457 -9.692 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -6.200 6.950 -11.366 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -6.459 7.043 -9.607 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -4.935 7.631 -10.315 1.00 0.00 H new ATOM 98 N PHE A 161 -5.339 7.185 -7.571 1.00 0.00 N ATOM 99 CA PHE A 161 -5.287 8.455 -6.859 1.00 0.00 C ATOM 100 C PHE A 161 -4.369 8.339 -5.643 1.00 0.00 C ATOM 101 O PHE A 161 -3.836 9.335 -5.154 1.00 0.00 O ATOM 102 CB PHE A 161 -6.690 8.874 -6.416 1.00 0.00 C ATOM 103 CG PHE A 161 -6.777 10.302 -5.959 1.00 0.00 C ATOM 104 CD1 PHE A 161 -6.229 10.689 -4.746 1.00 0.00 C ATOM 105 CD2 PHE A 161 -7.405 11.256 -6.742 1.00 0.00 C ATOM 106 CE1 PHE A 161 -6.308 12.003 -4.323 1.00 0.00 C ATOM 107 CE2 PHE A 161 -7.487 12.570 -6.324 1.00 0.00 C ATOM 108 CZ PHE A 161 -6.938 12.945 -5.113 1.00 0.00 C ATOM 0 H PHE A 161 -6.259 6.745 -7.588 1.00 0.00 H new ATOM 0 HA PHE A 161 -4.890 9.215 -7.532 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -7.383 8.724 -7.244 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -7.016 8.222 -5.606 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -5.735 9.956 -4.125 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -7.836 10.969 -7.690 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -5.878 12.293 -3.376 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -7.980 13.304 -6.944 1.00 0.00 H new ATOM 0 HZ PHE A 161 -7.001 13.972 -4.785 1.00 0.00 H new ATOM 118 N PHE A 162 -4.183 7.109 -5.175 1.00 0.00 N ATOM 119 CA PHE A 162 -3.324 6.837 -4.030 1.00 0.00 C ATOM 120 C PHE A 162 -1.858 7.048 -4.391 1.00 0.00 C ATOM 121 O PHE A 162 -1.184 7.913 -3.833 1.00 0.00 O ATOM 122 CB PHE A 162 -3.537 5.406 -3.568 1.00 0.00 C ATOM 123 CG PHE A 162 -4.446 5.277 -2.374 1.00 0.00 C ATOM 124 CD1 PHE A 162 -4.367 6.177 -1.322 1.00 0.00 C ATOM 125 CD2 PHE A 162 -5.379 4.255 -2.307 1.00 0.00 C ATOM 126 CE1 PHE A 162 -5.203 6.060 -0.228 1.00 0.00 C ATOM 127 CE2 PHE A 162 -6.217 4.133 -1.214 1.00 0.00 C ATOM 128 CZ PHE A 162 -6.129 5.036 -0.173 1.00 0.00 C ATOM 0 H PHE A 162 -4.620 6.279 -5.576 1.00 0.00 H new ATOM 0 HA PHE A 162 -3.583 7.527 -3.227 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -3.953 4.827 -4.393 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -2.570 4.966 -3.325 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -3.644 6.978 -1.358 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -5.453 3.545 -3.118 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -5.133 6.769 0.584 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -6.940 3.332 -1.174 1.00 0.00 H new ATOM 0 HZ PHE A 162 -6.782 4.942 0.682 1.00 0.00 H new ATOM 138 N LEU A 163 -1.383 6.256 -5.350 1.00 0.00 N ATOM 139 CA LEU A 163 -0.009 6.350 -5.825 1.00 0.00 C ATOM 140 C LEU A 163 0.207 7.695 -6.507 1.00 0.00 C ATOM 141 O LEU A 163 1.327 8.061 -6.863 1.00 0.00 O ATOM 142 CB LEU A 163 0.258 5.211 -6.808 1.00 0.00 C ATOM 143 CG LEU A 163 1.426 5.421 -7.775 1.00 0.00 C ATOM 144 CD1 LEU A 163 2.740 5.480 -7.017 1.00 0.00 C ATOM 145 CD2 LEU A 163 1.452 4.311 -8.811 1.00 0.00 C ATOM 0 H LEU A 163 -1.937 5.537 -5.815 1.00 0.00 H new ATOM 0 HA LEU A 163 0.680 6.270 -4.984 1.00 0.00 H new ATOM 0 HB2 LEU A 163 0.443 4.301 -6.238 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -0.646 5.042 -7.393 1.00 0.00 H new ATOM 0 HG LEU A 163 1.289 6.372 -8.290 1.00 0.00 H new ATOM 0 HD11 LEU A 163 3.559 5.630 -7.720 1.00 0.00 H new ATOM 0 HD12 LEU A 163 2.714 6.308 -6.308 1.00 0.00 H new ATOM 0 HD13 LEU A 163 2.891 4.545 -6.478 1.00 0.00 H new ATOM 0 HD21 LEU A 163 2.287 4.470 -9.494 1.00 0.00 H new ATOM 0 HD22 LEU A 163 1.570 3.350 -8.311 1.00 0.00 H new ATOM 0 HD23 LEU A 163 0.518 4.316 -9.373 1.00 0.00 H new ATOM 157 N PHE A 164 -0.890 8.413 -6.688 1.00 0.00 N ATOM 158 CA PHE A 164 -0.879 9.710 -7.330 1.00 0.00 C ATOM 159 C PHE A 164 -0.323 10.776 -6.389 1.00 0.00 C ATOM 160 O PHE A 164 0.792 11.263 -6.581 1.00 0.00 O ATOM 161 CB PHE A 164 -2.310 10.055 -7.733 1.00 0.00 C ATOM 162 CG PHE A 164 -2.509 10.170 -9.217 1.00 0.00 C ATOM 163 CD1 PHE A 164 -2.019 9.197 -10.073 1.00 0.00 C ATOM 164 CD2 PHE A 164 -3.186 11.253 -9.757 1.00 0.00 C ATOM 165 CE1 PHE A 164 -2.201 9.300 -11.439 1.00 0.00 C ATOM 166 CE2 PHE A 164 -3.369 11.362 -11.122 1.00 0.00 C ATOM 167 CZ PHE A 164 -2.877 10.384 -11.964 1.00 0.00 C ATOM 0 H PHE A 164 -1.816 8.107 -6.391 1.00 0.00 H new ATOM 0 HA PHE A 164 -0.237 9.679 -8.210 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -2.982 9.290 -7.344 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -2.593 10.997 -7.263 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -1.489 8.348 -9.668 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -3.575 12.020 -9.103 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -1.815 8.534 -12.095 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -3.896 12.211 -11.530 1.00 0.00 H new ATOM 0 HZ PHE A 164 -3.021 10.467 -13.031 1.00 0.00 H new ATOM 177 N LEU A 165 -1.100 11.132 -5.372 1.00 0.00 N ATOM 178 CA LEU A 165 -0.672 12.135 -4.404 1.00 0.00 C ATOM 179 C LEU A 165 0.519 11.634 -3.593 1.00 0.00 C ATOM 180 O LEU A 165 1.546 12.305 -3.495 1.00 0.00 O ATOM 181 CB LEU A 165 -1.821 12.498 -3.464 1.00 0.00 C ATOM 182 CG LEU A 165 -2.214 13.977 -3.462 1.00 0.00 C ATOM 183 CD1 LEU A 165 -0.999 14.850 -3.187 1.00 0.00 C ATOM 184 CD2 LEU A 165 -2.858 14.357 -4.787 1.00 0.00 C ATOM 0 H LEU A 165 -2.026 10.743 -5.197 1.00 0.00 H new ATOM 0 HA LEU A 165 -0.370 13.025 -4.956 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -2.695 11.906 -3.737 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -1.545 12.210 -2.450 1.00 0.00 H new ATOM 0 HG LEU A 165 -2.941 14.141 -2.667 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -1.296 15.899 -3.189 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -0.580 14.594 -2.214 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -0.249 14.684 -3.960 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -3.132 15.412 -4.769 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -2.153 14.179 -5.599 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -3.752 13.753 -4.944 1.00 0.00 H new ATOM 196 N LEU A 166 0.367 10.450 -3.009 1.00 0.00 N ATOM 197 CA LEU A 166 1.421 9.854 -2.199 1.00 0.00 C ATOM 198 C LEU A 166 1.197 8.349 -2.050 1.00 0.00 C ATOM 199 O LEU A 166 0.250 7.920 -1.392 1.00 0.00 O ATOM 200 CB LEU A 166 1.458 10.521 -0.821 1.00 0.00 C ATOM 201 CG LEU A 166 2.841 10.990 -0.368 1.00 0.00 C ATOM 202 CD1 LEU A 166 3.771 9.802 -0.174 1.00 0.00 C ATOM 203 CD2 LEU A 166 3.428 11.968 -1.375 1.00 0.00 C ATOM 0 H LEU A 166 -0.478 9.884 -3.082 1.00 0.00 H new ATOM 0 HA LEU A 166 2.377 10.012 -2.698 1.00 0.00 H new ATOM 0 HB2 LEU A 166 0.785 11.378 -0.831 1.00 0.00 H new ATOM 0 HB3 LEU A 166 1.069 9.819 -0.083 1.00 0.00 H new ATOM 0 HG LEU A 166 2.734 11.502 0.588 1.00 0.00 H new ATOM 0 HD11 LEU A 166 4.750 10.155 0.148 1.00 0.00 H new ATOM 0 HD12 LEU A 166 3.358 9.136 0.584 1.00 0.00 H new ATOM 0 HD13 LEU A 166 3.872 9.262 -1.115 1.00 0.00 H new ATOM 0 HD21 LEU A 166 4.412 12.292 -1.037 1.00 0.00 H new ATOM 0 HD22 LEU A 166 3.520 11.480 -2.345 1.00 0.00 H new ATOM 0 HD23 LEU A 166 2.773 12.834 -1.465 1.00 0.00 H new ATOM 215 N PRO A 167 2.060 7.523 -2.669 1.00 0.00 N ATOM 216 CA PRO A 167 1.934 6.064 -2.605 1.00 0.00 C ATOM 217 C PRO A 167 2.330 5.486 -1.248 1.00 0.00 C ATOM 218 O PRO A 167 3.504 5.495 -0.879 1.00 0.00 O ATOM 219 CB PRO A 167 2.903 5.576 -3.679 1.00 0.00 C ATOM 220 CG PRO A 167 3.932 6.648 -3.774 1.00 0.00 C ATOM 221 CD PRO A 167 3.215 7.940 -3.489 1.00 0.00 C ATOM 0 HA PRO A 167 0.901 5.751 -2.754 1.00 0.00 H new ATOM 0 HB2 PRO A 167 3.350 4.621 -3.404 1.00 0.00 H new ATOM 0 HB3 PRO A 167 2.396 5.428 -4.632 1.00 0.00 H new ATOM 0 HG2 PRO A 167 4.736 6.482 -3.057 1.00 0.00 H new ATOM 0 HG3 PRO A 167 4.387 6.665 -4.764 1.00 0.00 H new ATOM 0 HD2 PRO A 167 3.853 8.643 -2.954 1.00 0.00 H new ATOM 0 HD3 PRO A 167 2.897 8.433 -4.408 1.00 0.00 H new ATOM 229 N PRO A 168 1.352 4.958 -0.492 1.00 0.00 N ATOM 230 CA PRO A 168 1.604 4.355 0.818 1.00 0.00 C ATOM 231 C PRO A 168 2.203 2.959 0.685 1.00 0.00 C ATOM 232 O PRO A 168 1.590 1.967 1.080 1.00 0.00 O ATOM 233 CB PRO A 168 0.208 4.280 1.431 1.00 0.00 C ATOM 234 CG PRO A 168 -0.695 4.103 0.260 1.00 0.00 C ATOM 235 CD PRO A 168 -0.076 4.891 -0.862 1.00 0.00 C ATOM 0 HA PRO A 168 2.317 4.923 1.415 1.00 0.00 H new ATOM 0 HB2 PRO A 168 0.123 3.447 2.129 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -0.033 5.187 1.986 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -0.787 3.050 -0.007 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -1.699 4.464 0.483 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -0.218 4.399 -1.824 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -0.516 5.885 -0.944 1.00 0.00 H new ATOM 243 N ILE A 169 3.398 2.887 0.111 1.00 0.00 N ATOM 244 CA ILE A 169 4.074 1.614 -0.091 1.00 0.00 C ATOM 245 C ILE A 169 4.639 1.073 1.215 1.00 0.00 C ATOM 246 O ILE A 169 4.584 -0.124 1.477 1.00 0.00 O ATOM 247 CB ILE A 169 5.213 1.755 -1.125 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.469 0.417 -1.820 1.00 0.00 C ATOM 249 CG2 ILE A 169 6.488 2.275 -0.472 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.257 0.546 -3.104 1.00 0.00 C ATOM 0 H ILE A 169 3.919 3.698 -0.223 1.00 0.00 H new ATOM 0 HA ILE A 169 3.332 0.910 -0.468 1.00 0.00 H new ATOM 0 HB ILE A 169 4.902 2.483 -1.874 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.007 -0.241 -1.137 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.513 -0.060 -2.036 1.00 0.00 H new ATOM 0 HG21 ILE A 169 7.272 2.364 -1.224 1.00 0.00 H new ATOM 0 HG22 ILE A 169 6.297 3.253 -0.029 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.808 1.581 0.305 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.402 -0.441 -3.543 1.00 0.00 H new ATOM 0 HD12 ILE A 169 5.711 1.178 -3.804 1.00 0.00 H new ATOM 0 HD13 ILE A 169 7.228 0.994 -2.892 1.00 0.00 H new ATOM 262 N ILE A 170 5.185 1.971 2.016 1.00 0.00 N ATOM 263 CA ILE A 170 5.783 1.611 3.297 1.00 0.00 C ATOM 264 C ILE A 170 4.722 1.169 4.301 1.00 0.00 C ATOM 265 O ILE A 170 4.978 0.322 5.157 1.00 0.00 O ATOM 266 CB ILE A 170 6.576 2.790 3.898 1.00 0.00 C ATOM 267 CG1 ILE A 170 7.362 3.535 2.812 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.515 2.296 4.988 1.00 0.00 C ATOM 269 CD1 ILE A 170 8.223 2.634 1.952 1.00 0.00 C ATOM 0 H ILE A 170 5.228 2.967 1.801 1.00 0.00 H new ATOM 0 HA ILE A 170 6.463 0.781 3.102 1.00 0.00 H new ATOM 0 HB ILE A 170 5.864 3.488 4.339 1.00 0.00 H new ATOM 0 HG12 ILE A 170 6.661 4.070 2.172 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.997 4.284 3.286 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.067 3.139 5.402 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.936 1.818 5.778 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.216 1.576 4.566 1.00 0.00 H new ATOM 0 HD11 ILE A 170 8.747 3.234 1.208 1.00 0.00 H new ATOM 0 HD12 ILE A 170 8.950 2.118 2.580 1.00 0.00 H new ATOM 0 HD13 ILE A 170 7.593 1.901 1.449 1.00 0.00 H new ATOM 281 N LEU A 171 3.528 1.741 4.183 1.00 0.00 N ATOM 282 CA LEU A 171 2.420 1.402 5.075 1.00 0.00 C ATOM 283 C LEU A 171 1.891 -0.001 4.800 1.00 0.00 C ATOM 284 O LEU A 171 1.004 -0.493 5.499 1.00 0.00 O ATOM 285 CB LEU A 171 1.294 2.412 4.907 1.00 0.00 C ATOM 286 CG LEU A 171 1.578 3.805 5.471 1.00 0.00 C ATOM 287 CD1 LEU A 171 2.065 4.738 4.373 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.334 4.373 6.140 1.00 0.00 C ATOM 0 H LEU A 171 3.301 2.442 3.478 1.00 0.00 H new ATOM 0 HA LEU A 171 2.794 1.430 6.098 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.068 2.507 3.845 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.399 2.018 5.389 1.00 0.00 H new ATOM 0 HG LEU A 171 2.364 3.718 6.221 1.00 0.00 H new ATOM 0 HD11 LEU A 171 2.262 5.724 4.794 1.00 0.00 H new ATOM 0 HD12 LEU A 171 2.982 4.340 3.937 1.00 0.00 H new ATOM 0 HD13 LEU A 171 1.301 4.819 3.600 1.00 0.00 H new ATOM 0 HD21 LEU A 171 0.554 5.365 6.536 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.472 4.445 5.409 1.00 0.00 H new ATOM 0 HD23 LEU A 171 0.027 3.717 6.955 1.00 0.00 H new ATOM 300 N ASP A 172 2.440 -0.633 3.781 1.00 0.00 N ATOM 301 CA ASP A 172 2.041 -1.977 3.396 1.00 0.00 C ATOM 302 C ASP A 172 3.201 -2.697 2.714 1.00 0.00 C ATOM 303 O ASP A 172 3.023 -3.758 2.116 1.00 0.00 O ATOM 304 CB ASP A 172 0.831 -1.926 2.462 1.00 0.00 C ATOM 305 CG ASP A 172 -0.281 -1.050 3.004 1.00 0.00 C ATOM 306 OD1 ASP A 172 -1.028 -1.517 3.890 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.406 0.105 2.543 1.00 0.00 O ATOM 0 H ASP A 172 3.174 -0.232 3.196 1.00 0.00 H new ATOM 0 HA ASP A 172 1.765 -2.528 4.295 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.143 -1.551 1.488 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.452 -2.936 2.308 1.00 0.00 H new ATOM 312 N ALA A 173 4.402 -2.128 2.843 1.00 0.00 N ATOM 313 CA ALA A 173 5.596 -2.730 2.278 1.00 0.00 C ATOM 314 C ALA A 173 6.094 -3.804 3.227 1.00 0.00 C ATOM 315 O ALA A 173 6.550 -4.869 2.811 1.00 0.00 O ATOM 316 CB ALA A 173 6.681 -1.688 2.053 1.00 0.00 C ATOM 0 H ALA A 173 4.566 -1.250 3.336 1.00 0.00 H new ATOM 0 HA ALA A 173 5.351 -3.168 1.310 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.563 -2.167 1.629 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.316 -0.926 1.365 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.942 -1.223 3.004 1.00 0.00 H new ATOM 322 N GLY A 174 5.987 -3.500 4.518 1.00 0.00 N ATOM 323 CA GLY A 174 6.414 -4.431 5.543 1.00 0.00 C ATOM 324 C GLY A 174 5.358 -4.632 6.617 1.00 0.00 C ATOM 325 O GLY A 174 5.440 -5.573 7.405 1.00 0.00 O ATOM 0 H GLY A 174 5.610 -2.621 4.871 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.649 -5.391 5.083 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.332 -4.065 6.003 1.00 0.00 H new ATOM 329 N TYR A 175 4.362 -3.744 6.651 1.00 0.00 N ATOM 330 CA TYR A 175 3.282 -3.821 7.632 1.00 0.00 C ATOM 331 C TYR A 175 3.765 -3.399 9.024 1.00 0.00 C ATOM 332 O TYR A 175 3.095 -2.626 9.710 1.00 0.00 O ATOM 333 CB TYR A 175 2.680 -5.238 7.658 1.00 0.00 C ATOM 334 CG TYR A 175 2.844 -5.977 8.972 1.00 0.00 C ATOM 335 CD1 TYR A 175 2.092 -5.627 10.087 1.00 0.00 C ATOM 336 CD2 TYR A 175 3.748 -7.026 9.095 1.00 0.00 C ATOM 337 CE1 TYR A 175 2.237 -6.300 11.286 1.00 0.00 C ATOM 338 CE2 TYR A 175 3.898 -7.703 10.289 1.00 0.00 C ATOM 339 CZ TYR A 175 3.140 -7.337 11.382 1.00 0.00 C ATOM 340 OH TYR A 175 3.287 -8.010 12.573 1.00 0.00 O ATOM 0 H TYR A 175 4.283 -2.959 6.005 1.00 0.00 H new ATOM 0 HA TYR A 175 2.500 -3.123 7.333 1.00 0.00 H new ATOM 0 HB2 TYR A 175 1.617 -5.170 7.426 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.142 -5.828 6.866 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.383 -4.816 10.016 1.00 0.00 H new ATOM 0 HD2 TYR A 175 4.343 -7.316 8.242 1.00 0.00 H new ATOM 0 HE1 TYR A 175 1.646 -6.015 12.143 1.00 0.00 H new ATOM 0 HE2 TYR A 175 4.605 -8.515 10.367 1.00 0.00 H new ATOM 0 HH TYR A 175 3.962 -8.713 12.471 1.00 0.00 H new ATOM 350 N PHE A 176 4.924 -3.907 9.435 1.00 0.00 N ATOM 351 CA PHE A 176 5.484 -3.576 10.740 1.00 0.00 C ATOM 352 C PHE A 176 6.451 -2.393 10.642 1.00 0.00 C ATOM 353 O PHE A 176 6.972 -1.925 11.654 1.00 0.00 O ATOM 354 CB PHE A 176 6.202 -4.798 11.324 1.00 0.00 C ATOM 355 CG PHE A 176 6.991 -4.504 12.569 1.00 0.00 C ATOM 356 CD1 PHE A 176 6.392 -4.573 13.817 1.00 0.00 C ATOM 357 CD2 PHE A 176 8.332 -4.161 12.491 1.00 0.00 C ATOM 358 CE1 PHE A 176 7.117 -4.303 14.964 1.00 0.00 C ATOM 359 CE2 PHE A 176 9.060 -3.892 13.633 1.00 0.00 C ATOM 360 CZ PHE A 176 8.451 -3.963 14.872 1.00 0.00 C ATOM 0 H PHE A 176 5.493 -4.549 8.883 1.00 0.00 H new ATOM 0 HA PHE A 176 4.666 -3.289 11.400 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.464 -5.568 11.547 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.873 -5.208 10.569 1.00 0.00 H new ATOM 0 HD1 PHE A 176 5.349 -4.840 13.895 1.00 0.00 H new ATOM 0 HD2 PHE A 176 8.813 -4.104 11.526 1.00 0.00 H new ATOM 0 HE1 PHE A 176 6.639 -4.358 15.931 1.00 0.00 H new ATOM 0 HE2 PHE A 176 10.104 -3.626 13.558 1.00 0.00 H new ATOM 0 HZ PHE A 176 9.019 -3.753 15.766 1.00 0.00 H new ATOM 370 N LEU A 177 6.684 -1.910 9.423 1.00 0.00 N ATOM 371 CA LEU A 177 7.584 -0.781 9.209 1.00 0.00 C ATOM 372 C LEU A 177 7.112 0.453 9.979 1.00 0.00 C ATOM 373 O LEU A 177 7.914 1.133 10.619 1.00 0.00 O ATOM 374 CB LEU A 177 7.692 -0.454 7.716 1.00 0.00 C ATOM 375 CG LEU A 177 7.792 -1.667 6.789 1.00 0.00 C ATOM 376 CD1 LEU A 177 8.013 -1.223 5.352 1.00 0.00 C ATOM 377 CD2 LEU A 177 8.914 -2.592 7.241 1.00 0.00 C ATOM 0 H LEU A 177 6.263 -2.282 8.572 1.00 0.00 H new ATOM 0 HA LEU A 177 8.568 -1.065 9.582 1.00 0.00 H new ATOM 0 HB2 LEU A 177 6.822 0.134 7.425 1.00 0.00 H new ATOM 0 HB3 LEU A 177 8.568 0.175 7.561 1.00 0.00 H new ATOM 0 HG LEU A 177 6.852 -2.217 6.838 1.00 0.00 H new ATOM 0 HD11 LEU A 177 8.082 -2.099 4.707 1.00 0.00 H new ATOM 0 HD12 LEU A 177 7.178 -0.601 5.031 1.00 0.00 H new ATOM 0 HD13 LEU A 177 8.938 -0.651 5.286 1.00 0.00 H new ATOM 0 HD21 LEU A 177 8.971 -3.450 6.571 1.00 0.00 H new ATOM 0 HD22 LEU A 177 9.861 -2.052 7.221 1.00 0.00 H new ATOM 0 HD23 LEU A 177 8.714 -2.937 8.255 1.00 0.00 H new ATOM 389 N PRO A 178 5.802 0.765 9.926 1.00 0.00 N ATOM 390 CA PRO A 178 5.235 1.928 10.622 1.00 0.00 C ATOM 391 C PRO A 178 5.266 1.764 12.141 1.00 0.00 C ATOM 392 O PRO A 178 4.226 1.773 12.799 1.00 0.00 O ATOM 393 CB PRO A 178 3.783 1.986 10.117 1.00 0.00 C ATOM 394 CG PRO A 178 3.734 1.076 8.936 1.00 0.00 C ATOM 395 CD PRO A 178 4.770 0.023 9.189 1.00 0.00 C ATOM 0 HA PRO A 178 5.802 2.837 10.419 1.00 0.00 H new ATOM 0 HB2 PRO A 178 3.086 1.663 10.890 1.00 0.00 H new ATOM 0 HB3 PRO A 178 3.504 3.003 9.841 1.00 0.00 H new ATOM 0 HG2 PRO A 178 2.745 0.632 8.825 1.00 0.00 H new ATOM 0 HG3 PRO A 178 3.945 1.619 8.015 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.372 -0.807 9.773 1.00 0.00 H new ATOM 0 HD3 PRO A 178 5.157 -0.397 8.261 1.00 0.00 H new ATOM 403 N LEU A 179 6.468 1.621 12.689 1.00 0.00 N ATOM 404 CA LEU A 179 6.640 1.463 14.128 1.00 0.00 C ATOM 405 C LEU A 179 7.253 2.722 14.729 1.00 0.00 C ATOM 406 O LEU A 179 6.680 3.337 15.628 1.00 0.00 O ATOM 407 CB LEU A 179 7.526 0.249 14.424 1.00 0.00 C ATOM 408 CG LEU A 179 6.865 -0.843 15.267 1.00 0.00 C ATOM 409 CD1 LEU A 179 6.609 -0.344 16.681 1.00 0.00 C ATOM 410 CD2 LEU A 179 5.568 -1.303 14.618 1.00 0.00 C ATOM 0 H LEU A 179 7.338 1.611 12.157 1.00 0.00 H new ATOM 0 HA LEU A 179 5.662 1.302 14.581 1.00 0.00 H new ATOM 0 HB2 LEU A 179 7.847 -0.187 13.478 1.00 0.00 H new ATOM 0 HB3 LEU A 179 8.424 0.590 14.938 1.00 0.00 H new ATOM 0 HG LEU A 179 7.543 -1.695 15.322 1.00 0.00 H new ATOM 0 HD11 LEU A 179 6.138 -1.134 17.266 1.00 0.00 H new ATOM 0 HD12 LEU A 179 7.555 -0.063 17.145 1.00 0.00 H new ATOM 0 HD13 LEU A 179 5.950 0.524 16.647 1.00 0.00 H new ATOM 0 HD21 LEU A 179 5.110 -2.080 15.230 1.00 0.00 H new ATOM 0 HD22 LEU A 179 4.884 -0.458 14.533 1.00 0.00 H new ATOM 0 HD23 LEU A 179 5.779 -1.701 13.625 1.00 0.00 H new ATOM 422 N ARG A 180 8.416 3.104 14.215 1.00 0.00 N ATOM 423 CA ARG A 180 9.105 4.298 14.687 1.00 0.00 C ATOM 424 C ARG A 180 8.617 5.524 13.927 1.00 0.00 C ATOM 425 O ARG A 180 9.374 6.467 13.693 1.00 0.00 O ATOM 426 CB ARG A 180 10.618 4.142 14.517 1.00 0.00 C ATOM 427 CG ARG A 180 11.044 3.875 13.081 1.00 0.00 C ATOM 428 CD ARG A 180 11.903 2.624 12.973 1.00 0.00 C ATOM 429 NE ARG A 180 11.152 1.489 12.439 1.00 0.00 N ATOM 430 CZ ARG A 180 11.720 0.405 11.917 1.00 0.00 C ATOM 431 NH1 ARG A 180 13.042 0.303 11.855 1.00 0.00 N ATOM 432 NH2 ARG A 180 10.962 -0.581 11.454 1.00 0.00 N ATOM 0 H ARG A 180 8.902 2.604 13.471 1.00 0.00 H new ATOM 0 HA ARG A 180 8.884 4.430 15.746 1.00 0.00 H new ATOM 0 HB2 ARG A 180 11.111 5.048 14.871 1.00 0.00 H new ATOM 0 HB3 ARG A 180 10.964 3.323 15.148 1.00 0.00 H new ATOM 0 HG2 ARG A 180 10.160 3.765 12.453 1.00 0.00 H new ATOM 0 HG3 ARG A 180 11.600 4.732 12.701 1.00 0.00 H new ATOM 0 HD2 ARG A 180 12.760 2.827 12.330 1.00 0.00 H new ATOM 0 HD3 ARG A 180 12.296 2.368 13.957 1.00 0.00 H new ATOM 0 HE ARG A 180 10.133 1.531 12.468 1.00 0.00 H new ATOM 0 HH11 ARG A 180 13.629 1.058 12.209 1.00 0.00 H new ATOM 0 HH12 ARG A 180 13.471 -0.531 11.454 1.00 0.00 H new ATOM 0 HH21 ARG A 180 9.946 -0.507 11.499 1.00 0.00 H new ATOM 0 HH22 ARG A 180 11.396 -1.413 11.053 1.00 0.00 H new HETATM 446 N HSL A 181 7.291 5.481 13.534 1.00 0.00 N HETATM 447 CA HSL A 181 6.664 6.561 12.801 1.00 0.00 C HETATM 448 C HSL A 181 5.508 7.187 13.570 1.00 0.00 C HETATM 449 O HSL A 181 5.580 7.910 14.536 1.00 0.00 O HETATM 450 CB HSL A 181 6.015 6.125 11.496 1.00 0.00 C HETATM 451 CG HSL A 181 4.555 5.967 11.898 1.00 0.00 C HETATM 452 OD HSL A 181 4.351 6.808 13.003 1.00 0.00 O HETATM 0 HG3 HSL A 181 3.895 6.241 11.075 1.00 0.00 H new HETATM 0 HG2 HSL A 181 4.333 4.931 12.153 1.00 0.00 H new HETATM 0 HB3 HSL A 181 6.142 6.869 10.710 1.00 0.00 H new HETATM 0 HB2 HSL A 181 6.438 5.192 11.123 1.00 0.00 H new HETATM 0 HA HSL A 181 7.494 7.247 12.632 1.00 0.00 H new TER 459 HSL A 181