USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=3 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 :FLIP amide:sc= -0.647 F(o=-3.2,f=-0.65) USER MOD Single : A 158 SER OG : rot -85:sc= 0.477 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 -5.696 -3.204 -2.593 1.00 0.00 N ATOM 2 CA PHE A 155 -6.749 -2.175 -2.794 1.00 0.00 C ATOM 3 C PHE A 155 -6.302 -1.121 -3.803 1.00 0.00 C ATOM 4 O PHE A 155 -5.302 -1.301 -4.497 1.00 0.00 O ATOM 5 CB PHE A 155 -7.053 -1.521 -1.443 1.00 0.00 C ATOM 6 CG PHE A 155 -5.902 -0.740 -0.877 1.00 0.00 C ATOM 7 CD1 PHE A 155 -5.721 0.593 -1.209 1.00 0.00 C ATOM 8 CD2 PHE A 155 -4.999 -1.342 -0.014 1.00 0.00 C ATOM 9 CE1 PHE A 155 -4.663 1.313 -0.688 1.00 0.00 C ATOM 10 CE2 PHE A 155 -3.939 -0.626 0.509 1.00 0.00 C ATOM 11 CZ PHE A 155 -3.771 0.703 0.171 1.00 0.00 C ATOM 0 HA PHE A 155 -7.646 -2.650 -3.192 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -7.910 -0.857 -1.555 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -7.340 -2.295 -0.731 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -6.415 1.075 -1.882 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -5.125 -2.381 0.252 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -4.534 2.352 -0.953 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -3.243 -1.105 1.181 1.00 0.00 H new ATOM 0 HZ PHE A 155 -2.943 1.264 0.578 1.00 0.00 H new ATOM 23 N LEU A 156 -7.046 -0.020 -3.873 1.00 0.00 N ATOM 24 CA LEU A 156 -6.733 1.066 -4.793 1.00 0.00 C ATOM 25 C LEU A 156 -7.434 2.352 -4.369 1.00 0.00 C ATOM 26 O LEU A 156 -8.137 2.385 -3.360 1.00 0.00 O ATOM 27 CB LEU A 156 -7.151 0.702 -6.221 1.00 0.00 C ATOM 28 CG LEU A 156 -6.364 -0.436 -6.872 1.00 0.00 C ATOM 29 CD1 LEU A 156 -6.884 -0.704 -8.276 1.00 0.00 C ATOM 30 CD2 LEU A 156 -4.878 -0.108 -6.909 1.00 0.00 C ATOM 0 H LEU A 156 -7.874 0.142 -3.300 1.00 0.00 H new ATOM 0 HA LEU A 156 -5.655 1.225 -4.767 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -8.207 0.431 -6.213 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -7.054 1.590 -6.846 1.00 0.00 H new ATOM 0 HG LEU A 156 -6.501 -1.336 -6.273 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -6.314 -1.517 -8.726 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -7.937 -0.983 -8.227 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -6.775 0.195 -8.882 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -4.335 -0.930 -7.376 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -4.721 0.804 -7.485 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -4.512 0.037 -5.893 1.00 0.00 H new ATOM 42 N GLN A 157 -7.236 3.410 -5.150 1.00 0.00 N ATOM 43 CA GLN A 157 -7.848 4.700 -4.859 1.00 0.00 C ATOM 44 C GLN A 157 -7.655 5.666 -6.025 1.00 0.00 C ATOM 45 O GLN A 157 -6.691 6.429 -6.056 1.00 0.00 O ATOM 46 CB GLN A 157 -7.253 5.295 -3.580 1.00 0.00 C ATOM 47 CG GLN A 157 -8.295 5.851 -2.621 1.00 0.00 C ATOM 48 CD GLN A 157 -9.292 6.770 -3.302 1.00 0.00 C ATOM 49 OE1 GLN A 157 -8.806 7.588 -4.229 1.00 0.00 O flip ATOM 50 NE2 GLN A 157 -10.484 6.746 -2.999 1.00 0.00 N flip ATOM 0 H GLN A 157 -6.656 3.398 -5.989 1.00 0.00 H new ATOM 0 HA GLN A 157 -8.917 4.544 -4.712 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -6.674 4.527 -3.068 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -6.559 6.091 -3.849 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -8.830 5.024 -2.155 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -7.792 6.396 -1.822 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -10.815 6.102 -2.281 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -11.142 7.371 -3.466 1.00 0.00 H new ATOM 59 N SER A 158 -8.582 5.622 -6.979 1.00 0.00 N ATOM 60 CA SER A 158 -8.534 6.488 -8.159 1.00 0.00 C ATOM 61 C SER A 158 -7.544 5.972 -9.189 1.00 0.00 C ATOM 62 O SER A 158 -7.887 5.737 -10.348 1.00 0.00 O ATOM 63 CB SER A 158 -8.189 7.929 -7.766 1.00 0.00 C ATOM 64 OG SER A 158 -6.790 8.154 -7.804 1.00 0.00 O ATOM 0 H SER A 158 -9.383 4.991 -6.959 1.00 0.00 H new ATOM 0 HA SER A 158 -9.526 6.477 -8.610 1.00 0.00 H new ATOM 0 HB2 SER A 158 -8.689 8.622 -8.443 1.00 0.00 H new ATOM 0 HB3 SER A 158 -8.565 8.135 -6.764 1.00 0.00 H new ATOM 0 HG SER A 158 -6.391 7.875 -6.954 1.00 0.00 H new ATOM 70 N ASP A 159 -6.321 5.805 -8.747 1.00 0.00 N ATOM 71 CA ASP A 159 -5.244 5.321 -9.595 1.00 0.00 C ATOM 72 C ASP A 159 -4.035 4.950 -8.749 1.00 0.00 C ATOM 73 O ASP A 159 -3.279 4.045 -9.093 1.00 0.00 O ATOM 74 CB ASP A 159 -4.857 6.383 -10.627 1.00 0.00 C ATOM 75 CG ASP A 159 -4.498 5.782 -11.971 1.00 0.00 C ATOM 76 OD1 ASP A 159 -5.196 4.841 -12.407 1.00 0.00 O ATOM 77 OD2 ASP A 159 -3.520 6.251 -12.590 1.00 0.00 O ATOM 0 H ASP A 159 -6.038 6.000 -7.787 1.00 0.00 H new ATOM 0 HA ASP A 159 -5.592 4.433 -10.123 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -5.685 7.080 -10.754 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -4.010 6.958 -10.252 1.00 0.00 H new ATOM 82 N VAL A 160 -3.866 5.674 -7.638 1.00 0.00 N ATOM 83 CA VAL A 160 -2.755 5.455 -6.714 1.00 0.00 C ATOM 84 C VAL A 160 -1.500 6.173 -7.200 1.00 0.00 C ATOM 85 O VAL A 160 -0.914 6.979 -6.478 1.00 0.00 O ATOM 86 CB VAL A 160 -2.456 3.957 -6.523 1.00 0.00 C ATOM 87 CG1 VAL A 160 -1.282 3.751 -5.577 1.00 0.00 C ATOM 88 CG2 VAL A 160 -3.692 3.228 -6.017 1.00 0.00 C ATOM 0 H VAL A 160 -4.495 6.426 -7.357 1.00 0.00 H new ATOM 0 HA VAL A 160 -3.054 5.866 -5.750 1.00 0.00 H new ATOM 0 HB VAL A 160 -2.182 3.539 -7.491 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -1.092 2.684 -5.460 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -0.395 4.234 -5.987 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -1.517 4.187 -4.606 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -3.463 2.170 -5.887 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -3.999 3.653 -5.061 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -4.501 3.338 -6.739 1.00 0.00 H new ATOM 98 N PHE A 161 -1.100 5.881 -8.433 1.00 0.00 N ATOM 99 CA PHE A 161 0.077 6.503 -9.034 1.00 0.00 C ATOM 100 C PHE A 161 -0.208 7.948 -9.452 1.00 0.00 C ATOM 101 O PHE A 161 0.353 8.436 -10.432 1.00 0.00 O ATOM 102 CB PHE A 161 0.539 5.691 -10.246 1.00 0.00 C ATOM 103 CG PHE A 161 1.613 4.692 -9.924 1.00 0.00 C ATOM 104 CD1 PHE A 161 1.531 3.908 -8.785 1.00 0.00 C ATOM 105 CD2 PHE A 161 2.705 4.535 -10.763 1.00 0.00 C ATOM 106 CE1 PHE A 161 2.517 2.988 -8.487 1.00 0.00 C ATOM 107 CE2 PHE A 161 3.695 3.617 -10.471 1.00 0.00 C ATOM 108 CZ PHE A 161 3.601 2.842 -9.331 1.00 0.00 C ATOM 0 H PHE A 161 -1.576 5.214 -9.040 1.00 0.00 H new ATOM 0 HA PHE A 161 0.868 6.518 -8.285 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -0.318 5.167 -10.670 1.00 0.00 H new ATOM 0 HB3 PHE A 161 0.907 6.374 -11.012 1.00 0.00 H new ATOM 0 HD1 PHE A 161 0.686 4.018 -8.122 1.00 0.00 H new ATOM 0 HD2 PHE A 161 2.783 5.138 -11.656 1.00 0.00 H new ATOM 0 HE1 PHE A 161 2.441 2.383 -7.595 1.00 0.00 H new ATOM 0 HE2 PHE A 161 4.541 3.505 -11.133 1.00 0.00 H new ATOM 0 HZ PHE A 161 4.373 2.123 -9.100 1.00 0.00 H new ATOM 118 N PHE A 162 -1.076 8.623 -8.703 1.00 0.00 N ATOM 119 CA PHE A 162 -1.432 10.008 -8.995 1.00 0.00 C ATOM 120 C PHE A 162 -2.245 10.627 -7.862 1.00 0.00 C ATOM 121 O PHE A 162 -2.358 11.849 -7.774 1.00 0.00 O ATOM 122 CB PHE A 162 -2.234 10.108 -10.289 1.00 0.00 C ATOM 123 CG PHE A 162 -1.386 10.161 -11.528 1.00 0.00 C ATOM 124 CD1 PHE A 162 -0.567 11.250 -11.776 1.00 0.00 C ATOM 125 CD2 PHE A 162 -1.412 9.122 -12.445 1.00 0.00 C ATOM 126 CE1 PHE A 162 0.213 11.301 -12.917 1.00 0.00 C ATOM 127 CE2 PHE A 162 -0.636 9.169 -13.588 1.00 0.00 C ATOM 128 CZ PHE A 162 0.178 10.259 -13.823 1.00 0.00 C ATOM 0 H PHE A 162 -1.547 8.232 -7.887 1.00 0.00 H new ATOM 0 HA PHE A 162 -0.496 10.557 -9.104 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -2.905 9.252 -10.356 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -2.859 11.000 -10.250 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -0.537 12.068 -11.071 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -2.046 8.266 -12.265 1.00 0.00 H new ATOM 0 HE1 PHE A 162 0.849 12.155 -13.099 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -0.666 8.354 -14.296 1.00 0.00 H new ATOM 0 HZ PHE A 162 0.787 10.297 -14.714 1.00 0.00 H new ATOM 138 N LEU A 163 -2.806 9.791 -6.989 1.00 0.00 N ATOM 139 CA LEU A 163 -3.590 10.292 -5.872 1.00 0.00 C ATOM 140 C LEU A 163 -2.721 11.223 -5.042 1.00 0.00 C ATOM 141 O LEU A 163 -3.141 12.317 -4.663 1.00 0.00 O ATOM 142 CB LEU A 163 -4.103 9.128 -5.019 1.00 0.00 C ATOM 143 CG LEU A 163 -4.864 9.528 -3.753 1.00 0.00 C ATOM 144 CD1 LEU A 163 -5.941 10.555 -4.074 1.00 0.00 C ATOM 145 CD2 LEU A 163 -5.473 8.302 -3.086 1.00 0.00 C ATOM 0 H LEU A 163 -2.731 8.775 -7.036 1.00 0.00 H new ATOM 0 HA LEU A 163 -4.455 10.841 -6.245 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -4.756 8.509 -5.634 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -3.254 8.508 -4.732 1.00 0.00 H new ATOM 0 HG LEU A 163 -4.157 9.982 -3.058 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -6.470 10.825 -3.160 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -5.479 11.444 -4.503 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -6.646 10.131 -4.789 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -6.010 8.606 -2.188 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -6.164 7.818 -3.776 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -4.681 7.603 -2.816 1.00 0.00 H new ATOM 157 N PHE A 164 -1.487 10.793 -4.805 1.00 0.00 N ATOM 158 CA PHE A 164 -0.517 11.595 -4.067 1.00 0.00 C ATOM 159 C PHE A 164 -0.953 11.894 -2.625 1.00 0.00 C ATOM 160 O PHE A 164 -0.142 12.345 -1.816 1.00 0.00 O ATOM 161 CB PHE A 164 -0.273 12.900 -4.827 1.00 0.00 C ATOM 162 CG PHE A 164 1.095 13.481 -4.605 1.00 0.00 C ATOM 163 CD1 PHE A 164 2.230 12.710 -4.794 1.00 0.00 C ATOM 164 CD2 PHE A 164 1.244 14.801 -4.206 1.00 0.00 C ATOM 165 CE1 PHE A 164 3.489 13.243 -4.591 1.00 0.00 C ATOM 166 CE2 PHE A 164 2.501 15.339 -4.001 1.00 0.00 C ATOM 167 CZ PHE A 164 3.624 14.559 -4.194 1.00 0.00 C ATOM 0 H PHE A 164 -1.133 9.888 -5.115 1.00 0.00 H new ATOM 0 HA PHE A 164 0.403 11.015 -3.993 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -0.414 12.721 -5.893 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -1.022 13.632 -4.525 1.00 0.00 H new ATOM 0 HD1 PHE A 164 2.130 11.680 -5.104 1.00 0.00 H new ATOM 0 HD2 PHE A 164 0.369 15.415 -4.054 1.00 0.00 H new ATOM 0 HE1 PHE A 164 4.366 12.631 -4.743 1.00 0.00 H new ATOM 0 HE2 PHE A 164 2.604 16.368 -3.690 1.00 0.00 H new ATOM 0 HZ PHE A 164 4.607 14.978 -4.035 1.00 0.00 H new ATOM 177 N LEU A 165 -2.220 11.649 -2.301 1.00 0.00 N ATOM 178 CA LEU A 165 -2.724 11.903 -0.955 1.00 0.00 C ATOM 179 C LEU A 165 -2.079 10.965 0.057 1.00 0.00 C ATOM 180 O LEU A 165 -1.756 11.368 1.176 1.00 0.00 O ATOM 181 CB LEU A 165 -4.243 11.737 -0.914 1.00 0.00 C ATOM 182 CG LEU A 165 -5.018 12.982 -0.480 1.00 0.00 C ATOM 183 CD1 LEU A 165 -4.691 13.340 0.961 1.00 0.00 C ATOM 184 CD2 LEU A 165 -4.709 14.149 -1.406 1.00 0.00 C ATOM 0 H LEU A 165 -2.914 11.276 -2.949 1.00 0.00 H new ATOM 0 HA LEU A 165 -2.467 12.929 -0.691 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -4.588 11.440 -1.904 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -4.486 10.921 -0.234 1.00 0.00 H new ATOM 0 HG LEU A 165 -6.084 12.765 -0.544 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -5.252 14.228 1.251 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -4.963 12.510 1.613 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -3.623 13.539 1.053 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -5.268 15.027 -1.084 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -3.641 14.367 -1.373 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -4.996 13.890 -2.425 1.00 0.00 H new ATOM 196 N LEU A 166 -1.906 9.710 -0.338 1.00 0.00 N ATOM 197 CA LEU A 166 -1.314 8.709 0.536 1.00 0.00 C ATOM 198 C LEU A 166 -0.788 7.531 -0.279 1.00 0.00 C ATOM 199 O LEU A 166 -1.544 6.624 -0.627 1.00 0.00 O ATOM 200 CB LEU A 166 -2.356 8.228 1.548 1.00 0.00 C ATOM 201 CG LEU A 166 -1.864 8.144 2.994 1.00 0.00 C ATOM 202 CD1 LEU A 166 -0.676 7.198 3.098 1.00 0.00 C ATOM 203 CD2 LEU A 166 -1.495 9.525 3.511 1.00 0.00 C ATOM 0 H LEU A 166 -2.168 9.362 -1.260 1.00 0.00 H new ATOM 0 HA LEU A 166 -0.476 9.158 1.070 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -3.214 8.900 1.511 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -2.709 7.243 1.243 1.00 0.00 H new ATOM 0 HG LEU A 166 -2.671 7.751 3.612 1.00 0.00 H new ATOM 0 HD11 LEU A 166 -0.339 7.150 4.133 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -0.973 6.203 2.767 1.00 0.00 H new ATOM 0 HD13 LEU A 166 0.136 7.563 2.468 1.00 0.00 H new ATOM 0 HD21 LEU A 166 -1.147 9.447 4.541 1.00 0.00 H new ATOM 0 HD22 LEU A 166 -0.703 9.946 2.891 1.00 0.00 H new ATOM 0 HD23 LEU A 166 -2.370 10.174 3.472 1.00 0.00 H new ATOM 215 N PRO A 167 0.515 7.533 -0.607 1.00 0.00 N ATOM 216 CA PRO A 167 1.124 6.461 -1.397 1.00 0.00 C ATOM 217 C PRO A 167 1.141 5.121 -0.668 1.00 0.00 C ATOM 218 O PRO A 167 1.832 4.956 0.337 1.00 0.00 O ATOM 219 CB PRO A 167 2.551 6.949 -1.641 1.00 0.00 C ATOM 220 CG PRO A 167 2.814 7.931 -0.552 1.00 0.00 C ATOM 221 CD PRO A 167 1.492 8.578 -0.249 1.00 0.00 C ATOM 0 HA PRO A 167 0.560 6.276 -2.311 1.00 0.00 H new ATOM 0 HB2 PRO A 167 3.262 6.123 -1.608 1.00 0.00 H new ATOM 0 HB3 PRO A 167 2.647 7.413 -2.623 1.00 0.00 H new ATOM 0 HG2 PRO A 167 3.217 7.435 0.331 1.00 0.00 H new ATOM 0 HG3 PRO A 167 3.549 8.673 -0.865 1.00 0.00 H new ATOM 0 HD2 PRO A 167 1.413 8.860 0.801 1.00 0.00 H new ATOM 0 HD3 PRO A 167 1.344 9.485 -0.835 1.00 0.00 H new ATOM 229 N PRO A 168 0.385 4.138 -1.182 1.00 0.00 N ATOM 230 CA PRO A 168 0.314 2.800 -0.604 1.00 0.00 C ATOM 231 C PRO A 168 1.467 1.928 -1.077 1.00 0.00 C ATOM 232 O PRO A 168 1.396 1.306 -2.138 1.00 0.00 O ATOM 233 CB PRO A 168 -1.008 2.275 -1.148 1.00 0.00 C ATOM 234 CG PRO A 168 -1.117 2.905 -2.495 1.00 0.00 C ATOM 235 CD PRO A 168 -0.453 4.252 -2.385 1.00 0.00 C ATOM 0 HA PRO A 168 0.377 2.801 0.484 1.00 0.00 H new ATOM 0 HB2 PRO A 168 -1.009 1.187 -1.215 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -1.844 2.556 -0.507 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -0.629 2.291 -3.252 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -2.160 3.009 -2.793 1.00 0.00 H new ATOM 0 HD2 PRO A 168 0.145 4.476 -3.268 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -1.187 5.052 -2.286 1.00 0.00 H new ATOM 243 N ILE A 169 2.535 1.898 -0.295 1.00 0.00 N ATOM 244 CA ILE A 169 3.713 1.115 -0.648 1.00 0.00 C ATOM 245 C ILE A 169 4.570 0.817 0.571 1.00 0.00 C ATOM 246 O ILE A 169 5.044 -0.300 0.753 1.00 0.00 O ATOM 247 CB ILE A 169 4.582 1.860 -1.689 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.504 0.876 -2.415 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.395 2.979 -1.032 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.596 0.301 -1.537 1.00 0.00 C ATOM 0 H ILE A 169 2.612 2.405 0.587 1.00 0.00 H new ATOM 0 HA ILE A 169 3.351 0.178 -1.071 1.00 0.00 H new ATOM 0 HB ILE A 169 3.916 2.318 -2.420 1.00 0.00 H new ATOM 0 HG12 ILE A 169 4.904 0.059 -2.816 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.962 1.381 -3.265 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.996 3.484 -1.788 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.718 3.696 -0.567 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.051 2.554 -0.272 1.00 0.00 H new ATOM 0 HD11 ILE A 169 7.208 -0.387 -2.121 1.00 0.00 H new ATOM 0 HD12 ILE A 169 7.221 1.109 -1.157 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.146 -0.234 -0.701 1.00 0.00 H new ATOM 262 N ILE A 170 4.784 1.841 1.377 1.00 0.00 N ATOM 263 CA ILE A 170 5.610 1.736 2.564 1.00 0.00 C ATOM 264 C ILE A 170 4.893 1.017 3.705 1.00 0.00 C ATOM 265 O ILE A 170 5.436 0.083 4.294 1.00 0.00 O ATOM 266 CB ILE A 170 6.071 3.122 3.020 1.00 0.00 C ATOM 267 CG1 ILE A 170 4.865 4.022 3.214 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.032 3.722 2.004 1.00 0.00 C ATOM 269 CD1 ILE A 170 4.414 4.140 4.653 1.00 0.00 C ATOM 0 H ILE A 170 4.389 2.769 1.226 1.00 0.00 H new ATOM 0 HA ILE A 170 6.481 1.137 2.297 1.00 0.00 H new ATOM 0 HB ILE A 170 6.598 3.029 3.970 1.00 0.00 H new ATOM 0 HG12 ILE A 170 5.101 5.016 2.835 1.00 0.00 H new ATOM 0 HG13 ILE A 170 4.039 3.640 2.615 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.351 4.708 2.343 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.903 3.075 1.900 1.00 0.00 H new ATOM 0 HG23 ILE A 170 6.532 3.814 1.040 1.00 0.00 H new ATOM 0 HD11 ILE A 170 3.548 4.799 4.710 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.145 3.154 5.032 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.224 4.552 5.255 1.00 0.00 H new ATOM 281 N LEU A 171 3.668 1.436 4.007 1.00 0.00 N ATOM 282 CA LEU A 171 2.897 0.798 5.065 1.00 0.00 C ATOM 283 C LEU A 171 2.542 -0.619 4.636 1.00 0.00 C ATOM 284 O LEU A 171 2.749 -1.583 5.369 1.00 0.00 O ATOM 285 CB LEU A 171 1.625 1.597 5.364 1.00 0.00 C ATOM 286 CG LEU A 171 0.727 1.873 4.155 1.00 0.00 C ATOM 287 CD1 LEU A 171 -0.318 0.777 4.004 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.058 3.233 4.291 1.00 0.00 C ATOM 0 H LEU A 171 3.193 2.207 3.538 1.00 0.00 H new ATOM 0 HA LEU A 171 3.495 0.765 5.976 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.044 1.057 6.112 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.910 2.550 5.809 1.00 0.00 H new ATOM 0 HG LEU A 171 1.347 1.881 3.259 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.947 0.990 3.140 1.00 0.00 H new ATOM 0 HD12 LEU A 171 0.179 -0.183 3.863 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -0.936 0.737 4.901 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -0.577 3.414 3.424 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.550 3.251 5.196 1.00 0.00 H new ATOM 0 HD23 LEU A 171 0.821 4.009 4.351 1.00 0.00 H new ATOM 300 N ASP A 172 2.031 -0.724 3.419 1.00 0.00 N ATOM 301 CA ASP A 172 1.661 -2.003 2.834 1.00 0.00 C ATOM 302 C ASP A 172 2.902 -2.795 2.424 1.00 0.00 C ATOM 303 O ASP A 172 2.794 -3.929 1.956 1.00 0.00 O ATOM 304 CB ASP A 172 0.754 -1.791 1.620 1.00 0.00 C ATOM 305 CG ASP A 172 -0.712 -1.987 1.955 1.00 0.00 C ATOM 306 OD1 ASP A 172 -1.103 -1.690 3.104 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.467 -2.439 1.070 1.00 0.00 O ATOM 0 H ASP A 172 1.861 0.076 2.809 1.00 0.00 H new ATOM 0 HA ASP A 172 1.119 -2.574 3.588 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.904 -0.785 1.229 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.040 -2.486 0.830 1.00 0.00 H new ATOM 312 N ALA A 173 4.085 -2.202 2.608 1.00 0.00 N ATOM 313 CA ALA A 173 5.327 -2.874 2.260 1.00 0.00 C ATOM 314 C ALA A 173 5.590 -3.990 3.258 1.00 0.00 C ATOM 315 O ALA A 173 5.455 -5.172 2.939 1.00 0.00 O ATOM 316 CB ALA A 173 6.488 -1.887 2.250 1.00 0.00 C ATOM 0 H ALA A 173 4.202 -1.265 2.993 1.00 0.00 H new ATOM 0 HA ALA A 173 5.236 -3.297 1.259 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.408 -2.410 1.987 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.294 -1.104 1.517 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.594 -1.440 3.239 1.00 0.00 H new ATOM 322 N GLY A 174 5.930 -3.602 4.478 1.00 0.00 N ATOM 323 CA GLY A 174 6.166 -4.570 5.525 1.00 0.00 C ATOM 324 C GLY A 174 5.081 -4.508 6.581 1.00 0.00 C ATOM 325 O GLY A 174 4.844 -5.478 7.301 1.00 0.00 O ATOM 0 H GLY A 174 6.047 -2.629 4.761 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.204 -5.572 5.097 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.136 -4.383 5.985 1.00 0.00 H new ATOM 329 N TYR A 175 4.422 -3.349 6.674 1.00 0.00 N ATOM 330 CA TYR A 175 3.354 -3.132 7.646 1.00 0.00 C ATOM 331 C TYR A 175 3.911 -3.034 9.067 1.00 0.00 C ATOM 332 O TYR A 175 3.215 -2.596 9.984 1.00 0.00 O ATOM 333 CB TYR A 175 2.316 -4.256 7.567 1.00 0.00 C ATOM 334 CG TYR A 175 0.887 -3.761 7.552 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.378 -3.018 8.609 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.048 -4.037 6.479 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.928 -2.565 8.598 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.258 -3.586 6.462 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.741 -2.851 7.522 1.00 0.00 C ATOM 340 OH TYR A 175 -3.041 -2.401 7.508 1.00 0.00 O ATOM 0 H TYR A 175 4.614 -2.542 6.081 1.00 0.00 H new ATOM 0 HA TYR A 175 2.871 -2.186 7.401 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.497 -4.844 6.667 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.451 -4.924 8.417 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.012 -2.790 9.453 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.423 -4.613 5.646 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.310 -1.990 9.429 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.898 -3.809 5.621 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.477 -2.687 6.678 1.00 0.00 H new ATOM 350 N PHE A 176 5.172 -3.427 9.243 1.00 0.00 N ATOM 351 CA PHE A 176 5.816 -3.364 10.544 1.00 0.00 C ATOM 352 C PHE A 176 6.612 -2.070 10.677 1.00 0.00 C ATOM 353 O PHE A 176 7.096 -1.737 11.759 1.00 0.00 O ATOM 354 CB PHE A 176 6.732 -4.574 10.749 1.00 0.00 C ATOM 355 CG PHE A 176 7.944 -4.572 9.861 1.00 0.00 C ATOM 356 CD1 PHE A 176 7.859 -5.006 8.548 1.00 0.00 C ATOM 357 CD2 PHE A 176 9.169 -4.136 10.341 1.00 0.00 C ATOM 358 CE1 PHE A 176 8.972 -5.006 7.730 1.00 0.00 C ATOM 359 CE2 PHE A 176 10.286 -4.133 9.527 1.00 0.00 C ATOM 360 CZ PHE A 176 10.188 -4.568 8.221 1.00 0.00 C ATOM 0 H PHE A 176 5.764 -3.792 8.497 1.00 0.00 H new ATOM 0 HA PHE A 176 5.044 -3.381 11.313 1.00 0.00 H new ATOM 0 HB2 PHE A 176 7.055 -4.602 11.790 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.162 -5.485 10.568 1.00 0.00 H new ATOM 0 HD1 PHE A 176 6.911 -5.348 8.159 1.00 0.00 H new ATOM 0 HD2 PHE A 176 9.252 -3.795 11.362 1.00 0.00 H new ATOM 0 HE1 PHE A 176 8.893 -5.348 6.709 1.00 0.00 H new ATOM 0 HE2 PHE A 176 11.235 -3.790 9.913 1.00 0.00 H new ATOM 0 HZ PHE A 176 11.060 -4.566 7.583 1.00 0.00 H new ATOM 370 N LEU A 177 6.736 -1.334 9.567 1.00 0.00 N ATOM 371 CA LEU A 177 7.460 -0.069 9.565 1.00 0.00 C ATOM 372 C LEU A 177 7.041 0.788 10.760 1.00 0.00 C ATOM 373 O LEU A 177 7.883 1.348 11.460 1.00 0.00 O ATOM 374 CB LEU A 177 7.209 0.690 8.259 1.00 0.00 C ATOM 375 CG LEU A 177 7.994 0.179 7.050 1.00 0.00 C ATOM 376 CD1 LEU A 177 9.471 0.041 7.382 1.00 0.00 C ATOM 377 CD2 LEU A 177 7.427 -1.147 6.568 1.00 0.00 C ATOM 0 H LEU A 177 6.343 -1.596 8.663 1.00 0.00 H new ATOM 0 HA LEU A 177 8.526 -0.284 9.645 1.00 0.00 H new ATOM 0 HB2 LEU A 177 6.145 0.642 8.028 1.00 0.00 H new ATOM 0 HB3 LEU A 177 7.455 1.740 8.415 1.00 0.00 H new ATOM 0 HG LEU A 177 7.895 0.909 6.247 1.00 0.00 H new ATOM 0 HD11 LEU A 177 10.008 -0.324 6.507 1.00 0.00 H new ATOM 0 HD12 LEU A 177 9.871 1.012 7.674 1.00 0.00 H new ATOM 0 HD13 LEU A 177 9.595 -0.664 8.204 1.00 0.00 H new ATOM 0 HD21 LEU A 177 7.998 -1.495 5.707 1.00 0.00 H new ATOM 0 HD22 LEU A 177 7.492 -1.883 7.369 1.00 0.00 H new ATOM 0 HD23 LEU A 177 6.384 -1.014 6.282 1.00 0.00 H new ATOM 389 N PRO A 178 5.719 0.893 11.010 1.00 0.00 N ATOM 390 CA PRO A 178 5.176 1.676 12.127 1.00 0.00 C ATOM 391 C PRO A 178 5.496 1.050 13.484 1.00 0.00 C ATOM 392 O PRO A 178 4.594 0.721 14.255 1.00 0.00 O ATOM 393 CB PRO A 178 3.655 1.654 11.875 1.00 0.00 C ATOM 394 CG PRO A 178 3.497 1.191 10.470 1.00 0.00 C ATOM 395 CD PRO A 178 4.644 0.262 10.232 1.00 0.00 C ATOM 0 HA PRO A 178 5.602 2.678 12.165 1.00 0.00 H new ATOM 0 HB2 PRO A 178 3.151 0.982 12.570 1.00 0.00 H new ATOM 0 HB3 PRO A 178 3.219 2.643 12.015 1.00 0.00 H new ATOM 0 HG2 PRO A 178 2.543 0.683 10.328 1.00 0.00 H new ATOM 0 HG3 PRO A 178 3.519 2.030 9.774 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.429 -0.748 10.579 1.00 0.00 H new ATOM 0 HD3 PRO A 178 4.896 0.188 9.174 1.00 0.00 H new ATOM 403 N LEU A 179 6.785 0.890 13.776 1.00 0.00 N ATOM 404 CA LEU A 179 7.212 0.306 15.044 1.00 0.00 C ATOM 405 C LEU A 179 7.463 1.387 16.094 1.00 0.00 C ATOM 406 O LEU A 179 7.748 1.087 17.254 1.00 0.00 O ATOM 407 CB LEU A 179 8.472 -0.540 14.845 1.00 0.00 C ATOM 408 CG LEU A 179 8.282 -2.043 15.063 1.00 0.00 C ATOM 409 CD1 LEU A 179 9.429 -2.823 14.440 1.00 0.00 C ATOM 410 CD2 LEU A 179 8.167 -2.354 16.548 1.00 0.00 C ATOM 0 H LEU A 179 7.549 1.156 13.154 1.00 0.00 H new ATOM 0 HA LEU A 179 6.408 -0.336 15.404 1.00 0.00 H new ATOM 0 HB2 LEU A 179 8.844 -0.379 13.833 1.00 0.00 H new ATOM 0 HB3 LEU A 179 9.243 -0.183 15.528 1.00 0.00 H new ATOM 0 HG LEU A 179 7.357 -2.348 14.574 1.00 0.00 H new ATOM 0 HD11 LEU A 179 9.276 -3.889 14.605 1.00 0.00 H new ATOM 0 HD12 LEU A 179 9.465 -2.623 13.369 1.00 0.00 H new ATOM 0 HD13 LEU A 179 10.369 -2.516 14.898 1.00 0.00 H new ATOM 0 HD21 LEU A 179 8.032 -3.427 16.686 1.00 0.00 H new ATOM 0 HD22 LEU A 179 9.075 -2.034 17.058 1.00 0.00 H new ATOM 0 HD23 LEU A 179 7.311 -1.824 16.965 1.00 0.00 H new ATOM 422 N ARG A 180 7.346 2.644 15.682 1.00 0.00 N ATOM 423 CA ARG A 180 7.547 3.775 16.575 1.00 0.00 C ATOM 424 C ARG A 180 6.691 4.945 16.113 1.00 0.00 C ATOM 425 O ARG A 180 7.164 6.079 16.009 1.00 0.00 O ATOM 426 CB ARG A 180 9.023 4.177 16.612 1.00 0.00 C ATOM 427 CG ARG A 180 9.607 4.472 15.240 1.00 0.00 C ATOM 428 CD ARG A 180 10.129 3.208 14.574 1.00 0.00 C ATOM 429 NE ARG A 180 11.094 2.506 15.417 1.00 0.00 N ATOM 430 CZ ARG A 180 12.366 2.872 15.552 1.00 0.00 C ATOM 431 NH1 ARG A 180 12.830 3.934 14.904 1.00 0.00 N ATOM 432 NH2 ARG A 180 13.177 2.177 16.336 1.00 0.00 N ATOM 0 H ARG A 180 7.110 2.905 14.725 1.00 0.00 H new ATOM 0 HA ARG A 180 7.249 3.488 17.583 1.00 0.00 H new ATOM 0 HB2 ARG A 180 9.135 5.059 17.243 1.00 0.00 H new ATOM 0 HB3 ARG A 180 9.598 3.376 17.078 1.00 0.00 H new ATOM 0 HG2 ARG A 180 8.844 4.929 14.609 1.00 0.00 H new ATOM 0 HG3 ARG A 180 10.417 5.195 15.336 1.00 0.00 H new ATOM 0 HD2 ARG A 180 9.294 2.545 14.349 1.00 0.00 H new ATOM 0 HD3 ARG A 180 10.597 3.465 13.624 1.00 0.00 H new ATOM 0 HE ARG A 180 10.773 1.686 15.933 1.00 0.00 H new ATOM 0 HH11 ARG A 180 12.210 4.473 14.299 1.00 0.00 H new ATOM 0 HH12 ARG A 180 13.806 4.210 15.011 1.00 0.00 H new ATOM 0 HH21 ARG A 180 12.826 1.360 16.837 1.00 0.00 H new ATOM 0 HH22 ARG A 180 14.152 2.458 16.439 1.00 0.00 H new HETATM 446 N HSL A 181 5.381 4.621 15.820 1.00 0.00 N HETATM 447 CA HSL A 181 4.421 5.597 15.358 1.00 0.00 C HETATM 448 C HSL A 181 3.244 5.750 16.310 1.00 0.00 C HETATM 449 O HSL A 181 3.244 6.286 17.392 1.00 0.00 O HETATM 450 CB HSL A 181 3.762 5.219 14.040 1.00 0.00 C HETATM 451 CG HSL A 181 2.433 4.632 14.495 1.00 0.00 C HETATM 452 OD HSL A 181 2.159 5.184 15.758 1.00 0.00 O HETATM 0 HG3 HSL A 181 1.640 4.874 13.787 1.00 0.00 H new HETATM 0 HG2 HSL A 181 2.489 3.545 14.552 1.00 0.00 H new HETATM 0 HB3 HSL A 181 3.623 6.085 13.392 1.00 0.00 H new HETATM 0 HB2 HSL A 181 4.356 4.495 13.482 1.00 0.00 H new HETATM 0 HA HSL A 181 5.019 6.504 15.271 1.00 0.00 H new TER 459 HSL A 181