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= -0.109 K(o=-0.11,f=-1.7!) 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 4.975 7.615 -13.396 1.00 0.00 N ATOM 2 CA PHE A 155 5.041 6.137 -13.547 1.00 0.00 C ATOM 3 C PHE A 155 4.023 5.446 -12.647 1.00 0.00 C ATOM 4 O PHE A 155 3.442 6.067 -11.758 1.00 0.00 O ATOM 5 CB PHE A 155 6.457 5.671 -13.200 1.00 0.00 C ATOM 6 CG PHE A 155 6.824 5.879 -11.757 1.00 0.00 C ATOM 7 CD1 PHE A 155 6.974 7.157 -11.243 1.00 0.00 C ATOM 8 CD2 PHE A 155 7.021 4.795 -10.916 1.00 0.00 C ATOM 9 CE1 PHE A 155 7.312 7.350 -9.917 1.00 0.00 C ATOM 10 CE2 PHE A 155 7.359 4.982 -9.589 1.00 0.00 C ATOM 11 CZ PHE A 155 7.505 6.261 -9.089 1.00 0.00 C ATOM 0 HA PHE A 155 4.802 5.872 -14.577 1.00 0.00 H new ATOM 0 HB2 PHE A 155 6.551 4.612 -13.441 1.00 0.00 H new ATOM 0 HB3 PHE A 155 7.170 6.205 -13.828 1.00 0.00 H new ATOM 0 HD1 PHE A 155 6.825 8.012 -11.886 1.00 0.00 H new ATOM 0 HD2 PHE A 155 6.909 3.793 -11.302 1.00 0.00 H new ATOM 0 HE1 PHE A 155 7.425 8.351 -9.528 1.00 0.00 H new ATOM 0 HE2 PHE A 155 7.509 4.129 -8.944 1.00 0.00 H new ATOM 0 HZ PHE A 155 7.770 6.410 -8.053 1.00 0.00 H new ATOM 23 N LEU A 156 3.812 4.155 -12.884 1.00 0.00 N ATOM 24 CA LEU A 156 2.864 3.381 -12.098 1.00 0.00 C ATOM 25 C LEU A 156 3.421 3.087 -10.708 1.00 0.00 C ATOM 26 O LEU A 156 4.607 3.287 -10.447 1.00 0.00 O ATOM 27 CB LEU A 156 2.521 2.073 -12.813 1.00 0.00 C ATOM 28 CG LEU A 156 1.427 2.187 -13.877 1.00 0.00 C ATOM 29 CD1 LEU A 156 2.040 2.391 -15.254 1.00 0.00 C ATOM 30 CD2 LEU A 156 0.539 0.952 -13.865 1.00 0.00 C ATOM 0 H LEU A 156 4.286 3.625 -13.615 1.00 0.00 H new ATOM 0 HA LEU A 156 1.955 3.972 -11.987 1.00 0.00 H new ATOM 0 HB2 LEU A 156 3.425 1.685 -13.283 1.00 0.00 H new ATOM 0 HB3 LEU A 156 2.209 1.340 -12.069 1.00 0.00 H new ATOM 0 HG LEU A 156 0.811 3.055 -13.644 1.00 0.00 H new ATOM 0 HD11 LEU A 156 1.247 2.470 -15.997 1.00 0.00 H new ATOM 0 HD12 LEU A 156 2.632 3.306 -15.257 1.00 0.00 H new ATOM 0 HD13 LEU A 156 2.681 1.543 -15.496 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -0.233 1.051 -14.628 1.00 0.00 H new ATOM 0 HD22 LEU A 156 1.142 0.068 -14.072 1.00 0.00 H new ATOM 0 HD23 LEU A 156 0.070 0.850 -12.886 1.00 0.00 H new ATOM 42 N GLN A 157 2.555 2.609 -9.820 1.00 0.00 N ATOM 43 CA GLN A 157 2.954 2.286 -8.456 1.00 0.00 C ATOM 44 C GLN A 157 1.825 1.574 -7.725 1.00 0.00 C ATOM 45 O GLN A 157 0.929 2.211 -7.172 1.00 0.00 O ATOM 46 CB GLN A 157 3.356 3.553 -7.699 1.00 0.00 C ATOM 47 CG GLN A 157 4.690 3.433 -6.979 1.00 0.00 C ATOM 48 CD GLN A 157 4.828 4.423 -5.838 1.00 0.00 C ATOM 49 OE1 GLN A 157 3.835 4.877 -5.271 1.00 0.00 O ATOM 50 NE2 GLN A 157 6.066 4.762 -5.496 1.00 0.00 N ATOM 0 H GLN A 157 1.570 2.437 -10.022 1.00 0.00 H new ATOM 0 HA GLN A 157 3.816 1.620 -8.501 1.00 0.00 H new ATOM 0 HB2 GLN A 157 3.405 4.386 -8.401 1.00 0.00 H new ATOM 0 HB3 GLN A 157 2.580 3.794 -6.972 1.00 0.00 H new ATOM 0 HG2 GLN A 157 4.800 2.420 -6.592 1.00 0.00 H new ATOM 0 HG3 GLN A 157 5.499 3.591 -7.692 1.00 0.00 H new ATOM 0 HE21 GLN A 157 6.861 4.361 -5.994 1.00 0.00 H new ATOM 0 HE22 GLN A 157 6.222 5.424 -4.736 1.00 0.00 H new ATOM 59 N SER A 158 1.871 0.248 -7.730 1.00 0.00 N ATOM 60 CA SER A 158 0.849 -0.552 -7.073 1.00 0.00 C ATOM 61 C SER A 158 -0.511 -0.320 -7.721 1.00 0.00 C ATOM 62 O SER A 158 -1.330 0.430 -7.198 1.00 0.00 O ATOM 63 CB SER A 158 0.785 -0.216 -5.582 1.00 0.00 C ATOM 64 OG SER A 158 1.643 -1.059 -4.833 1.00 0.00 O ATOM 0 H SER A 158 2.606 -0.295 -8.182 1.00 0.00 H new ATOM 0 HA SER A 158 1.113 -1.604 -7.185 1.00 0.00 H new ATOM 0 HB2 SER A 158 1.068 0.825 -5.428 1.00 0.00 H new ATOM 0 HB3 SER A 158 -0.239 -0.324 -5.225 1.00 0.00 H new ATOM 0 HG SER A 158 1.586 -0.824 -3.883 1.00 0.00 H new ATOM 70 N ASP A 159 -0.721 -0.971 -8.867 1.00 0.00 N ATOM 71 CA ASP A 159 -1.960 -0.874 -9.645 1.00 0.00 C ATOM 72 C ASP A 159 -2.244 0.555 -10.102 1.00 0.00 C ATOM 73 O ASP A 159 -2.415 0.803 -11.296 1.00 0.00 O ATOM 74 CB ASP A 159 -3.163 -1.451 -8.877 1.00 0.00 C ATOM 75 CG ASP A 159 -3.438 -0.758 -7.558 1.00 0.00 C ATOM 76 OD1 ASP A 159 -3.962 0.376 -7.579 1.00 0.00 O ATOM 77 OD2 ASP A 159 -3.128 -1.348 -6.501 1.00 0.00 O ATOM 0 H ASP A 159 -0.027 -1.589 -9.287 1.00 0.00 H new ATOM 0 HA ASP A 159 -1.810 -1.480 -10.539 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -4.051 -1.380 -9.506 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -2.988 -2.511 -8.690 1.00 0.00 H new ATOM 82 N VAL A 160 -2.315 1.482 -9.156 1.00 0.00 N ATOM 83 CA VAL A 160 -2.601 2.881 -9.460 1.00 0.00 C ATOM 84 C VAL A 160 -4.075 3.025 -9.795 1.00 0.00 C ATOM 85 O VAL A 160 -4.825 3.687 -9.077 1.00 0.00 O ATOM 86 CB VAL A 160 -1.726 3.424 -10.620 1.00 0.00 C ATOM 87 CG1 VAL A 160 -2.418 4.563 -11.357 1.00 0.00 C ATOM 88 CG2 VAL A 160 -0.377 3.881 -10.086 1.00 0.00 C ATOM 0 H VAL A 160 -2.178 1.290 -8.164 1.00 0.00 H new ATOM 0 HA VAL A 160 -2.357 3.476 -8.580 1.00 0.00 H new ATOM 0 HB VAL A 160 -1.573 2.614 -11.333 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -1.776 4.918 -12.163 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -3.360 4.207 -11.774 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -2.614 5.380 -10.662 1.00 0.00 H new ATOM 0 HG21 VAL A 160 0.230 4.260 -10.908 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -0.526 4.671 -9.350 1.00 0.00 H new ATOM 0 HG23 VAL A 160 0.133 3.039 -9.617 1.00 0.00 H new ATOM 98 N PHE A 161 -4.489 2.369 -10.869 1.00 0.00 N ATOM 99 CA PHE A 161 -5.883 2.387 -11.278 1.00 0.00 C ATOM 100 C PHE A 161 -6.707 1.516 -10.334 1.00 0.00 C ATOM 101 O PHE A 161 -7.440 0.628 -10.771 1.00 0.00 O ATOM 102 CB PHE A 161 -6.025 1.889 -12.719 1.00 0.00 C ATOM 103 CG PHE A 161 -5.010 2.474 -13.659 1.00 0.00 C ATOM 104 CD1 PHE A 161 -5.128 3.782 -14.100 1.00 0.00 C ATOM 105 CD2 PHE A 161 -3.940 1.714 -14.104 1.00 0.00 C ATOM 106 CE1 PHE A 161 -4.197 4.323 -14.965 1.00 0.00 C ATOM 107 CE2 PHE A 161 -3.005 2.250 -14.969 1.00 0.00 C ATOM 108 CZ PHE A 161 -3.134 3.556 -15.400 1.00 0.00 C ATOM 0 H PHE A 161 -3.878 1.818 -11.472 1.00 0.00 H new ATOM 0 HA PHE A 161 -6.252 3.412 -11.232 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -5.935 0.803 -12.730 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -7.025 2.129 -13.081 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -5.958 4.386 -13.763 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -3.836 0.692 -13.771 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -4.300 5.344 -15.301 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -2.174 1.648 -15.308 1.00 0.00 H new ATOM 0 HZ PHE A 161 -2.405 3.977 -16.076 1.00 0.00 H new ATOM 118 N PHE A 162 -6.573 1.770 -9.035 1.00 0.00 N ATOM 119 CA PHE A 162 -7.292 1.007 -8.028 1.00 0.00 C ATOM 120 C PHE A 162 -7.198 1.668 -6.662 1.00 0.00 C ATOM 121 O PHE A 162 -8.199 1.783 -5.955 1.00 0.00 O ATOM 122 CB PHE A 162 -6.749 -0.408 -7.942 1.00 0.00 C ATOM 123 CG PHE A 162 -7.640 -1.436 -8.579 1.00 0.00 C ATOM 124 CD1 PHE A 162 -9.001 -1.449 -8.319 1.00 0.00 C ATOM 125 CD2 PHE A 162 -7.116 -2.389 -9.437 1.00 0.00 C ATOM 126 CE1 PHE A 162 -9.822 -2.395 -8.904 1.00 0.00 C ATOM 127 CE2 PHE A 162 -7.933 -3.336 -10.025 1.00 0.00 C ATOM 128 CZ PHE A 162 -9.288 -3.339 -9.759 1.00 0.00 C ATOM 0 H PHE A 162 -5.970 2.501 -8.658 1.00 0.00 H new ATOM 0 HA PHE A 162 -8.339 0.975 -8.329 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -5.770 -0.442 -8.420 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -6.601 -0.668 -6.894 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -9.425 -0.712 -7.652 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -6.057 -2.392 -9.649 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -10.881 -2.396 -8.692 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -7.512 -4.073 -10.692 1.00 0.00 H new ATOM 0 HZ PHE A 162 -9.928 -4.077 -10.218 1.00 0.00 H new ATOM 138 N LEU A 163 -6.002 2.126 -6.295 1.00 0.00 N ATOM 139 CA LEU A 163 -5.827 2.794 -5.015 1.00 0.00 C ATOM 140 C LEU A 163 -6.770 3.978 -4.990 1.00 0.00 C ATOM 141 O LEU A 163 -7.587 4.132 -4.083 1.00 0.00 O ATOM 142 CB LEU A 163 -4.377 3.258 -4.838 1.00 0.00 C ATOM 143 CG LEU A 163 -3.373 2.175 -4.410 1.00 0.00 C ATOM 144 CD1 LEU A 163 -3.996 0.785 -4.456 1.00 0.00 C ATOM 145 CD2 LEU A 163 -2.133 2.229 -5.289 1.00 0.00 C ATOM 0 H LEU A 163 -5.155 2.047 -6.858 1.00 0.00 H new ATOM 0 HA LEU A 163 -6.049 2.109 -4.196 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -4.037 3.690 -5.779 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -4.359 4.056 -4.096 1.00 0.00 H new ATOM 0 HG LEU A 163 -3.086 2.376 -3.378 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -3.258 0.045 -4.147 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -4.852 0.747 -3.782 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -4.325 0.567 -5.472 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -1.431 1.457 -4.975 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -2.416 2.061 -6.328 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -1.662 3.208 -5.195 1.00 0.00 H new ATOM 157 N PHE A 164 -6.690 4.772 -6.049 1.00 0.00 N ATOM 158 CA PHE A 164 -7.578 5.905 -6.223 1.00 0.00 C ATOM 159 C PHE A 164 -7.700 6.741 -4.951 1.00 0.00 C ATOM 160 O PHE A 164 -8.788 7.203 -4.603 1.00 0.00 O ATOM 161 CB PHE A 164 -8.942 5.370 -6.654 1.00 0.00 C ATOM 162 CG PHE A 164 -9.603 6.188 -7.728 1.00 0.00 C ATOM 163 CD1 PHE A 164 -9.608 7.572 -7.661 1.00 0.00 C ATOM 164 CD2 PHE A 164 -10.218 5.571 -8.805 1.00 0.00 C ATOM 165 CE1 PHE A 164 -10.215 8.325 -8.648 1.00 0.00 C ATOM 166 CE2 PHE A 164 -10.827 6.319 -9.795 1.00 0.00 C ATOM 167 CZ PHE A 164 -10.826 7.698 -9.716 1.00 0.00 C ATOM 0 H PHE A 164 -6.014 4.648 -6.803 1.00 0.00 H new ATOM 0 HA PHE A 164 -7.169 6.568 -6.985 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -8.824 4.347 -7.010 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -9.598 5.331 -5.784 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -9.132 8.068 -6.828 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -10.222 4.493 -8.872 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -10.212 9.403 -8.584 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -11.303 5.826 -10.629 1.00 0.00 H new ATOM 0 HZ PHE A 164 -11.302 8.285 -10.488 1.00 0.00 H new ATOM 177 N LEU A 165 -6.582 6.933 -4.261 1.00 0.00 N ATOM 178 CA LEU A 165 -6.571 7.714 -3.029 1.00 0.00 C ATOM 179 C LEU A 165 -5.152 7.873 -2.497 1.00 0.00 C ATOM 180 O LEU A 165 -4.646 8.988 -2.367 1.00 0.00 O ATOM 181 CB LEU A 165 -7.452 7.050 -1.970 1.00 0.00 C ATOM 182 CG LEU A 165 -8.806 7.724 -1.737 1.00 0.00 C ATOM 183 CD1 LEU A 165 -9.872 6.686 -1.421 1.00 0.00 C ATOM 184 CD2 LEU A 165 -8.705 8.747 -0.616 1.00 0.00 C ATOM 0 H LEU A 165 -5.673 6.560 -4.533 1.00 0.00 H new ATOM 0 HA LEU A 165 -6.969 8.704 -3.254 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -7.625 6.014 -2.261 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -6.907 7.030 -1.027 1.00 0.00 H new ATOM 0 HG LEU A 165 -9.095 8.243 -2.651 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -10.828 7.184 -1.258 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -9.962 5.991 -2.256 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -9.591 6.138 -0.522 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -9.677 9.217 -0.464 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -8.394 8.250 0.303 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -7.972 9.508 -0.883 1.00 0.00 H new ATOM 196 N LEU A 166 -4.520 6.750 -2.182 1.00 0.00 N ATOM 197 CA LEU A 166 -3.163 6.759 -1.654 1.00 0.00 C ATOM 198 C LEU A 166 -2.520 5.380 -1.805 1.00 0.00 C ATOM 199 O LEU A 166 -3.024 4.394 -1.267 1.00 0.00 O ATOM 200 CB LEU A 166 -3.185 7.194 -0.180 1.00 0.00 C ATOM 201 CG LEU A 166 -2.305 6.379 0.775 1.00 0.00 C ATOM 202 CD1 LEU A 166 -0.836 6.528 0.410 1.00 0.00 C ATOM 203 CD2 LEU A 166 -2.544 6.810 2.215 1.00 0.00 C ATOM 0 H LEU A 166 -4.927 5.820 -2.283 1.00 0.00 H new ATOM 0 HA LEU A 166 -2.564 7.471 -2.221 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -2.876 8.238 -0.125 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -4.214 7.147 0.177 1.00 0.00 H new ATOM 0 HG LEU A 166 -2.576 5.327 0.679 1.00 0.00 H new ATOM 0 HD11 LEU A 166 -0.228 5.942 1.100 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -0.676 6.171 -0.608 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -0.549 7.578 0.476 1.00 0.00 H new ATOM 0 HD21 LEU A 166 -1.912 6.222 2.880 1.00 0.00 H new ATOM 0 HD22 LEU A 166 -2.301 7.867 2.324 1.00 0.00 H new ATOM 0 HD23 LEU A 166 -3.591 6.650 2.474 1.00 0.00 H new ATOM 215 N PRO A 167 -1.397 5.287 -2.540 1.00 0.00 N ATOM 216 CA PRO A 167 -0.701 4.014 -2.746 1.00 0.00 C ATOM 217 C PRO A 167 -0.070 3.490 -1.458 1.00 0.00 C ATOM 218 O PRO A 167 0.885 4.073 -0.945 1.00 0.00 O ATOM 219 CB PRO A 167 0.387 4.356 -3.764 1.00 0.00 C ATOM 220 CG PRO A 167 0.613 5.819 -3.605 1.00 0.00 C ATOM 221 CD PRO A 167 -0.718 6.405 -3.223 1.00 0.00 C ATOM 0 HA PRO A 167 -1.381 3.230 -3.079 1.00 0.00 H new ATOM 0 HB2 PRO A 167 1.300 3.792 -3.572 1.00 0.00 H new ATOM 0 HB3 PRO A 167 0.070 4.113 -4.778 1.00 0.00 H new ATOM 0 HG2 PRO A 167 1.361 6.017 -2.837 1.00 0.00 H new ATOM 0 HG3 PRO A 167 0.982 6.260 -4.531 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -0.604 7.268 -2.567 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -1.276 6.741 -4.097 1.00 0.00 H new ATOM 229 N PRO A 168 -0.595 2.379 -0.914 1.00 0.00 N ATOM 230 CA PRO A 168 -0.078 1.782 0.323 1.00 0.00 C ATOM 231 C PRO A 168 1.206 0.986 0.095 1.00 0.00 C ATOM 232 O PRO A 168 1.282 -0.198 0.421 1.00 0.00 O ATOM 233 CB PRO A 168 -1.213 0.854 0.746 1.00 0.00 C ATOM 234 CG PRO A 168 -1.827 0.426 -0.541 1.00 0.00 C ATOM 235 CD PRO A 168 -1.739 1.617 -1.453 1.00 0.00 C ATOM 0 HA PRO A 168 0.188 2.533 1.067 1.00 0.00 H new ATOM 0 HB2 PRO A 168 -0.841 0.001 1.314 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -1.934 1.369 1.381 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -1.297 -0.429 -0.962 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -2.863 0.119 -0.397 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -1.571 1.319 -2.488 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -2.657 2.205 -1.436 1.00 0.00 H new ATOM 243 N ILE A 169 2.209 1.644 -0.475 1.00 0.00 N ATOM 244 CA ILE A 169 3.489 1.003 -0.759 1.00 0.00 C ATOM 245 C ILE A 169 4.382 0.931 0.473 1.00 0.00 C ATOM 246 O ILE A 169 5.044 -0.072 0.721 1.00 0.00 O ATOM 247 CB ILE A 169 4.248 1.763 -1.870 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.311 0.861 -2.501 1.00 0.00 C ATOM 249 CG2 ILE A 169 4.882 3.045 -1.328 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.356 0.948 -4.011 1.00 0.00 C ATOM 0 H ILE A 169 2.161 2.625 -0.751 1.00 0.00 H new ATOM 0 HA ILE A 169 3.259 -0.011 -1.085 1.00 0.00 H new ATOM 0 HB ILE A 169 3.529 2.046 -2.639 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.288 1.129 -2.100 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.119 -0.172 -2.210 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.409 3.558 -2.132 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.103 3.696 -0.931 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.586 2.795 -0.534 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.132 0.283 -4.391 1.00 0.00 H new ATOM 0 HD12 ILE A 169 4.391 0.651 -4.421 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.578 1.972 -4.310 1.00 0.00 H new ATOM 262 N ILE A 170 4.429 2.037 1.199 1.00 0.00 N ATOM 263 CA ILE A 170 5.279 2.171 2.374 1.00 0.00 C ATOM 264 C ILE A 170 4.749 1.438 3.608 1.00 0.00 C ATOM 265 O ILE A 170 5.470 0.639 4.208 1.00 0.00 O ATOM 266 CB ILE A 170 5.505 3.653 2.702 1.00 0.00 C ATOM 267 CG1 ILE A 170 4.166 4.329 2.983 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.242 4.334 1.555 1.00 0.00 C ATOM 269 CD1 ILE A 170 4.122 5.807 2.642 1.00 0.00 C ATOM 0 H ILE A 170 3.878 2.870 0.990 1.00 0.00 H new ATOM 0 HA ILE A 170 6.225 1.694 2.116 1.00 0.00 H new ATOM 0 HB ILE A 170 6.123 3.740 3.596 1.00 0.00 H new ATOM 0 HG12 ILE A 170 3.389 3.816 2.417 1.00 0.00 H new ATOM 0 HG13 ILE A 170 3.926 4.206 4.039 1.00 0.00 H new ATOM 0 HG21 ILE A 170 6.398 5.385 1.796 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.206 3.849 1.404 1.00 0.00 H new ATOM 0 HG23 ILE A 170 5.649 4.255 0.644 1.00 0.00 H new ATOM 0 HD11 ILE A 170 3.134 6.205 2.874 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.873 6.338 3.227 1.00 0.00 H new ATOM 0 HD13 ILE A 170 4.327 5.942 1.580 1.00 0.00 H new ATOM 281 N LEU A 171 3.506 1.701 4.002 1.00 0.00 N ATOM 282 CA LEU A 171 2.945 1.037 5.175 1.00 0.00 C ATOM 283 C LEU A 171 2.778 -0.447 4.903 1.00 0.00 C ATOM 284 O LEU A 171 3.209 -1.294 5.685 1.00 0.00 O ATOM 285 CB LEU A 171 1.608 1.668 5.579 1.00 0.00 C ATOM 286 CG LEU A 171 0.412 1.370 4.669 1.00 0.00 C ATOM 287 CD1 LEU A 171 -0.891 1.659 5.399 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.499 2.192 3.394 1.00 0.00 C ATOM 0 H LEU A 171 2.878 2.356 3.537 1.00 0.00 H new ATOM 0 HA LEU A 171 3.637 1.166 6.007 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.363 1.333 6.587 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.741 2.749 5.626 1.00 0.00 H new ATOM 0 HG LEU A 171 0.433 0.314 4.401 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -1.732 1.443 4.741 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.956 1.033 6.289 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -0.919 2.709 5.691 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -0.358 1.969 2.758 1.00 0.00 H new ATOM 0 HD22 LEU A 171 0.499 3.253 3.644 1.00 0.00 H new ATOM 0 HD23 LEU A 171 1.419 1.945 2.864 1.00 0.00 H new ATOM 300 N ASP A 172 2.164 -0.746 3.772 1.00 0.00 N ATOM 301 CA ASP A 172 1.941 -2.122 3.349 1.00 0.00 C ATOM 302 C ASP A 172 3.236 -2.768 2.853 1.00 0.00 C ATOM 303 O ASP A 172 3.231 -3.924 2.429 1.00 0.00 O ATOM 304 CB ASP A 172 0.875 -2.176 2.254 1.00 0.00 C ATOM 305 CG ASP A 172 -0.151 -3.264 2.504 1.00 0.00 C ATOM 306 OD1 ASP A 172 -1.083 -3.028 3.301 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.022 -4.351 1.902 1.00 0.00 O ATOM 0 H ASP A 172 1.806 -0.047 3.121 1.00 0.00 H new ATOM 0 HA ASP A 172 1.592 -2.684 4.215 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.371 -1.211 2.193 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.355 -2.347 1.290 1.00 0.00 H new ATOM 312 N ALA A 173 4.347 -2.030 2.913 1.00 0.00 N ATOM 313 CA ALA A 173 5.628 -2.563 2.474 1.00 0.00 C ATOM 314 C ALA A 173 6.129 -3.583 3.484 1.00 0.00 C ATOM 315 O ALA A 173 6.406 -4.734 3.147 1.00 0.00 O ATOM 316 CB ALA A 173 6.650 -1.446 2.304 1.00 0.00 C ATOM 0 H ALA A 173 4.381 -1.071 3.259 1.00 0.00 H new ATOM 0 HA ALA A 173 5.492 -3.048 1.507 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.600 -1.869 1.975 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.292 -0.735 1.559 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.791 -0.934 3.256 1.00 0.00 H new ATOM 322 N GLY A 174 6.212 -3.148 4.736 1.00 0.00 N ATOM 323 CA GLY A 174 6.645 -4.019 5.808 1.00 0.00 C ATOM 324 C GLY A 174 5.516 -4.309 6.780 1.00 0.00 C ATOM 325 O GLY A 174 5.571 -5.277 7.540 1.00 0.00 O ATOM 0 H GLY A 174 5.984 -2.198 5.028 1.00 0.00 H new ATOM 0 HA2 GLY A 174 7.016 -4.955 5.390 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.476 -3.556 6.341 1.00 0.00 H new ATOM 329 N TYR A 175 4.484 -3.463 6.750 1.00 0.00 N ATOM 330 CA TYR A 175 3.321 -3.612 7.622 1.00 0.00 C ATOM 331 C TYR A 175 3.673 -3.306 9.077 1.00 0.00 C ATOM 332 O TYR A 175 3.057 -2.441 9.700 1.00 0.00 O ATOM 333 CB TYR A 175 2.740 -5.027 7.512 1.00 0.00 C ATOM 334 CG TYR A 175 1.331 -5.163 8.061 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.670 -4.083 8.639 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.663 -6.381 8.000 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.612 -4.214 9.137 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.620 -6.518 8.495 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.253 -5.432 9.063 1.00 0.00 C ATOM 340 OH TYR A 175 -2.529 -5.565 9.558 1.00 0.00 O ATOM 0 H TYR A 175 4.432 -2.660 6.123 1.00 0.00 H new ATOM 0 HA TYR A 175 2.571 -2.893 7.293 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.741 -5.328 6.464 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.394 -5.719 8.043 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.168 -3.126 8.699 1.00 0.00 H new ATOM 0 HD2 TYR A 175 1.155 -7.235 7.558 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.110 -3.365 9.582 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.125 -7.471 8.437 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.836 -6.486 9.427 1.00 0.00 H new ATOM 350 N PHE A 176 4.661 -4.016 9.612 1.00 0.00 N ATOM 351 CA PHE A 176 5.088 -3.809 10.993 1.00 0.00 C ATOM 352 C PHE A 176 6.239 -2.804 11.063 1.00 0.00 C ATOM 353 O PHE A 176 6.760 -2.520 12.142 1.00 0.00 O ATOM 354 CB PHE A 176 5.512 -5.141 11.619 1.00 0.00 C ATOM 355 CG PHE A 176 6.061 -5.008 13.012 1.00 0.00 C ATOM 356 CD1 PHE A 176 5.214 -4.810 14.090 1.00 0.00 C ATOM 357 CD2 PHE A 176 7.426 -5.083 13.241 1.00 0.00 C ATOM 358 CE1 PHE A 176 5.718 -4.688 15.371 1.00 0.00 C ATOM 359 CE2 PHE A 176 7.935 -4.962 14.520 1.00 0.00 C ATOM 360 CZ PHE A 176 7.080 -4.763 15.586 1.00 0.00 C ATOM 0 H PHE A 176 5.180 -4.738 9.113 1.00 0.00 H new ATOM 0 HA PHE A 176 4.246 -3.404 11.554 1.00 0.00 H new ATOM 0 HB2 PHE A 176 4.653 -5.812 11.639 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.266 -5.607 10.984 1.00 0.00 H new ATOM 0 HD1 PHE A 176 4.148 -4.750 13.928 1.00 0.00 H new ATOM 0 HD2 PHE A 176 8.099 -5.238 12.411 1.00 0.00 H new ATOM 0 HE1 PHE A 176 5.047 -4.534 16.203 1.00 0.00 H new ATOM 0 HE2 PHE A 176 9.000 -5.023 14.686 1.00 0.00 H new ATOM 0 HZ PHE A 176 7.476 -4.666 16.586 1.00 0.00 H new ATOM 370 N LEU A 177 6.624 -2.262 9.910 1.00 0.00 N ATOM 371 CA LEU A 177 7.704 -1.287 9.847 1.00 0.00 C ATOM 372 C LEU A 177 7.329 -0.010 10.605 1.00 0.00 C ATOM 373 O LEU A 177 8.125 0.507 11.388 1.00 0.00 O ATOM 374 CB LEU A 177 8.050 -0.982 8.380 1.00 0.00 C ATOM 375 CG LEU A 177 8.009 0.494 7.973 1.00 0.00 C ATOM 376 CD1 LEU A 177 9.169 1.255 8.597 1.00 0.00 C ATOM 377 CD2 LEU A 177 8.035 0.627 6.457 1.00 0.00 C ATOM 0 H LEU A 177 6.203 -2.483 9.008 1.00 0.00 H new ATOM 0 HA LEU A 177 8.587 -1.707 10.329 1.00 0.00 H new ATOM 0 HB2 LEU A 177 9.049 -1.367 8.176 1.00 0.00 H new ATOM 0 HB3 LEU A 177 7.359 -1.533 7.742 1.00 0.00 H new ATOM 0 HG LEU A 177 7.079 0.927 8.342 1.00 0.00 H new ATOM 0 HD11 LEU A 177 9.122 2.301 8.296 1.00 0.00 H new ATOM 0 HD12 LEU A 177 9.107 1.187 9.683 1.00 0.00 H new ATOM 0 HD13 LEU A 177 10.111 0.823 8.260 1.00 0.00 H new ATOM 0 HD21 LEU A 177 8.005 1.682 6.184 1.00 0.00 H new ATOM 0 HD22 LEU A 177 8.948 0.177 6.068 1.00 0.00 H new ATOM 0 HD23 LEU A 177 7.170 0.118 6.032 1.00 0.00 H new ATOM 389 N PRO A 178 6.108 0.515 10.384 1.00 0.00 N ATOM 390 CA PRO A 178 5.638 1.734 11.053 1.00 0.00 C ATOM 391 C PRO A 178 5.829 1.682 12.566 1.00 0.00 C ATOM 392 O PRO A 178 4.933 1.265 13.300 1.00 0.00 O ATOM 393 CB PRO A 178 4.149 1.774 10.706 1.00 0.00 C ATOM 394 CG PRO A 178 4.042 1.043 9.415 1.00 0.00 C ATOM 395 CD PRO A 178 5.091 -0.035 9.465 1.00 0.00 C ATOM 0 HA PRO A 178 6.193 2.614 10.729 1.00 0.00 H new ATOM 0 HB2 PRO A 178 3.549 1.298 11.481 1.00 0.00 H new ATOM 0 HB3 PRO A 178 3.792 2.799 10.611 1.00 0.00 H new ATOM 0 HG2 PRO A 178 3.047 0.615 9.289 1.00 0.00 H new ATOM 0 HG3 PRO A 178 4.210 1.713 8.572 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.683 -0.975 9.835 1.00 0.00 H new ATOM 0 HD3 PRO A 178 5.508 -0.235 8.478 1.00 0.00 H new ATOM 403 N LEU A 179 6.998 2.115 13.026 1.00 0.00 N ATOM 404 CA LEU A 179 7.303 2.124 14.451 1.00 0.00 C ATOM 405 C LEU A 179 7.287 3.553 14.989 1.00 0.00 C ATOM 406 O LEU A 179 6.314 3.982 15.607 1.00 0.00 O ATOM 407 CB LEU A 179 8.667 1.477 14.709 1.00 0.00 C ATOM 408 CG LEU A 179 8.614 0.011 15.146 1.00 0.00 C ATOM 409 CD1 LEU A 179 9.087 -0.901 14.024 1.00 0.00 C ATOM 410 CD2 LEU A 179 9.452 -0.205 16.398 1.00 0.00 C ATOM 0 H LEU A 179 7.750 2.464 12.432 1.00 0.00 H new ATOM 0 HA LEU A 179 6.539 1.546 14.971 1.00 0.00 H new ATOM 0 HB2 LEU A 179 9.264 1.548 13.800 1.00 0.00 H new ATOM 0 HB3 LEU A 179 9.185 2.051 15.477 1.00 0.00 H new ATOM 0 HG LEU A 179 7.579 -0.239 15.378 1.00 0.00 H new ATOM 0 HD11 LEU A 179 9.042 -1.939 14.355 1.00 0.00 H new ATOM 0 HD12 LEU A 179 8.445 -0.769 13.153 1.00 0.00 H new ATOM 0 HD13 LEU A 179 10.114 -0.649 13.759 1.00 0.00 H new ATOM 0 HD21 LEU A 179 9.402 -1.253 16.693 1.00 0.00 H new ATOM 0 HD22 LEU A 179 10.488 0.065 16.193 1.00 0.00 H new ATOM 0 HD23 LEU A 179 9.067 0.418 17.205 1.00 0.00 H new ATOM 422 N ARG A 180 8.368 4.285 14.740 1.00 0.00 N ATOM 423 CA ARG A 180 8.473 5.668 15.189 1.00 0.00 C ATOM 424 C ARG A 180 7.877 6.613 14.153 1.00 0.00 C ATOM 425 O ARG A 180 8.370 7.724 13.952 1.00 0.00 O ATOM 426 CB ARG A 180 9.935 6.036 15.457 1.00 0.00 C ATOM 427 CG ARG A 180 10.847 5.819 14.258 1.00 0.00 C ATOM 428 CD ARG A 180 12.162 5.173 14.667 1.00 0.00 C ATOM 429 NE ARG A 180 11.960 4.014 15.533 1.00 0.00 N ATOM 430 CZ ARG A 180 12.890 3.529 16.353 1.00 0.00 C ATOM 431 NH1 ARG A 180 14.092 4.090 16.415 1.00 0.00 N ATOM 432 NH2 ARG A 180 12.620 2.475 17.113 1.00 0.00 N ATOM 0 H ARG A 180 9.183 3.944 14.230 1.00 0.00 H new ATOM 0 HA ARG A 180 7.911 5.769 16.118 1.00 0.00 H new ATOM 0 HB2 ARG A 180 9.988 7.082 15.759 1.00 0.00 H new ATOM 0 HB3 ARG A 180 10.303 5.443 16.295 1.00 0.00 H new ATOM 0 HG2 ARG A 180 10.343 5.188 13.526 1.00 0.00 H new ATOM 0 HG3 ARG A 180 11.045 6.775 13.773 1.00 0.00 H new ATOM 0 HD2 ARG A 180 12.708 4.867 13.775 1.00 0.00 H new ATOM 0 HD3 ARG A 180 12.781 5.907 15.183 1.00 0.00 H new ATOM 0 HE ARG A 180 11.053 3.549 15.508 1.00 0.00 H new ATOM 0 HH11 ARG A 180 14.308 4.898 15.832 1.00 0.00 H new ATOM 0 HH12 ARG A 180 14.799 3.712 17.046 1.00 0.00 H new ATOM 0 HH21 ARG A 180 11.700 2.037 17.069 1.00 0.00 H new ATOM 0 HH22 ARG A 180 13.332 2.103 17.741 1.00 0.00 H new HETATM 446 N HSL A 181 6.772 6.126 13.479 1.00 0.00 N HETATM 447 CA HSL A 181 6.084 6.893 12.461 1.00 0.00 C HETATM 448 C HSL A 181 4.638 7.183 12.838 1.00 0.00 C HETATM 449 O HSL A 181 4.212 7.483 13.929 1.00 0.00 O HETATM 450 CB HSL A 181 5.951 6.172 11.128 1.00 0.00 C HETATM 451 CG HSL A 181 4.622 6.701 10.612 1.00 0.00 C HETATM 452 OD HSL A 181 3.870 7.057 11.745 1.00 0.00 O HETATM 0 HG3 HSL A 181 4.773 7.561 9.960 1.00 0.00 H new HETATM 0 HG2 HSL A 181 4.104 5.943 10.024 1.00 0.00 H new HETATM 0 HB3 HSL A 181 6.774 6.408 10.453 1.00 0.00 H new HETATM 0 HB2 HSL A 181 5.939 5.089 11.250 1.00 0.00 H new HETATM 0 HA HSL A 181 6.702 7.787 12.379 1.00 0.00 H new TER 459 HSL A 181