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= -0.267 X(o=-0.27,f=-0.27) USER MOD Single : A 158 SER OG : rot 150:sc= -0.0999 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 -13.238 -0.520 -7.703 1.00 0.00 N ATOM 2 CA PHE A 155 -14.036 0.133 -8.776 1.00 0.00 C ATOM 3 C PHE A 155 -13.182 0.471 -9.989 1.00 0.00 C ATOM 4 O PHE A 155 -13.696 0.898 -11.022 1.00 0.00 O ATOM 5 CB PHE A 155 -14.668 1.402 -8.206 1.00 0.00 C ATOM 6 CG PHE A 155 -15.832 1.907 -9.010 1.00 0.00 C ATOM 7 CD1 PHE A 155 -15.626 2.663 -10.153 1.00 0.00 C ATOM 8 CD2 PHE A 155 -17.132 1.627 -8.622 1.00 0.00 C ATOM 9 CE1 PHE A 155 -16.694 3.130 -10.894 1.00 0.00 C ATOM 10 CE2 PHE A 155 -18.205 2.092 -9.359 1.00 0.00 C ATOM 11 CZ PHE A 155 -17.986 2.844 -10.497 1.00 0.00 C ATOM 0 HA PHE A 155 -14.808 -0.560 -9.111 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -14.999 1.207 -7.186 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -13.909 2.183 -8.151 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -14.618 2.890 -10.468 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -17.309 1.039 -7.734 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -16.519 3.718 -11.783 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -19.214 1.868 -9.045 1.00 0.00 H new ATOM 0 HZ PHE A 155 -18.823 3.207 -11.075 1.00 0.00 H new ATOM 23 N LEU A 156 -11.880 0.276 -9.857 1.00 0.00 N ATOM 24 CA LEU A 156 -10.953 0.553 -10.940 1.00 0.00 C ATOM 25 C LEU A 156 -10.929 2.043 -11.270 1.00 0.00 C ATOM 26 O LEU A 156 -11.881 2.578 -11.837 1.00 0.00 O ATOM 27 CB LEU A 156 -11.323 -0.256 -12.186 1.00 0.00 C ATOM 28 CG LEU A 156 -10.591 -1.592 -12.330 1.00 0.00 C ATOM 29 CD1 LEU A 156 -11.199 -2.417 -13.455 1.00 0.00 C ATOM 30 CD2 LEU A 156 -9.108 -1.361 -12.574 1.00 0.00 C ATOM 0 H LEU A 156 -11.440 -0.075 -9.006 1.00 0.00 H new ATOM 0 HA LEU A 156 -9.957 0.257 -10.612 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -12.396 -0.446 -12.172 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -11.119 0.350 -13.068 1.00 0.00 H new ATOM 0 HG LEU A 156 -10.703 -2.149 -11.400 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -10.665 -3.363 -13.542 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -12.249 -2.612 -13.237 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -11.119 -1.868 -14.393 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -8.602 -2.321 -12.674 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -8.975 -0.784 -13.489 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -8.682 -0.812 -11.734 1.00 0.00 H new ATOM 42 N GLN A 157 -9.833 2.707 -10.915 1.00 0.00 N ATOM 43 CA GLN A 157 -9.688 4.135 -11.176 1.00 0.00 C ATOM 44 C GLN A 157 -8.264 4.601 -10.902 1.00 0.00 C ATOM 45 O GLN A 157 -7.964 5.119 -9.826 1.00 0.00 O ATOM 46 CB GLN A 157 -10.677 4.934 -10.323 1.00 0.00 C ATOM 47 CG GLN A 157 -10.853 6.372 -10.782 1.00 0.00 C ATOM 48 CD GLN A 157 -11.228 6.474 -12.247 1.00 0.00 C ATOM 49 OE1 GLN A 157 -12.318 6.071 -12.650 1.00 0.00 O ATOM 50 NE2 GLN A 157 -10.323 7.018 -13.054 1.00 0.00 N ATOM 0 H GLN A 157 -9.034 2.280 -10.447 1.00 0.00 H new ATOM 0 HA GLN A 157 -9.906 4.309 -12.230 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -11.646 4.435 -10.341 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -10.336 4.931 -9.288 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -11.625 6.850 -10.179 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -9.927 6.921 -10.609 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -9.431 7.339 -12.677 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -10.520 7.114 -14.050 1.00 0.00 H new ATOM 59 N SER A 158 -7.389 4.413 -11.885 1.00 0.00 N ATOM 60 CA SER A 158 -5.994 4.811 -11.758 1.00 0.00 C ATOM 61 C SER A 158 -5.388 4.240 -10.483 1.00 0.00 C ATOM 62 O SER A 158 -5.145 4.973 -9.527 1.00 0.00 O ATOM 63 CB SER A 158 -5.873 6.335 -11.758 1.00 0.00 C ATOM 64 OG SER A 158 -4.589 6.745 -12.195 1.00 0.00 O ATOM 0 H SER A 158 -7.624 3.986 -12.781 1.00 0.00 H new ATOM 0 HA SER A 158 -5.446 4.414 -12.613 1.00 0.00 H new ATOM 0 HB2 SER A 158 -6.636 6.763 -12.408 1.00 0.00 H new ATOM 0 HB3 SER A 158 -6.058 6.718 -10.754 1.00 0.00 H new ATOM 0 HG SER A 158 -4.657 7.617 -12.638 1.00 0.00 H new ATOM 70 N ASP A 159 -5.150 2.926 -10.487 1.00 0.00 N ATOM 71 CA ASP A 159 -4.574 2.209 -9.349 1.00 0.00 C ATOM 72 C ASP A 159 -5.402 2.369 -8.073 1.00 0.00 C ATOM 73 O ASP A 159 -5.752 1.378 -7.432 1.00 0.00 O ATOM 74 CB ASP A 159 -3.114 2.611 -9.104 1.00 0.00 C ATOM 75 CG ASP A 159 -2.722 3.938 -9.727 1.00 0.00 C ATOM 76 OD1 ASP A 159 -2.404 3.956 -10.935 1.00 0.00 O ATOM 77 OD2 ASP A 159 -2.735 4.960 -9.008 1.00 0.00 O ATOM 0 H ASP A 159 -5.353 2.326 -11.287 1.00 0.00 H new ATOM 0 HA ASP A 159 -4.595 1.152 -9.616 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -2.938 2.661 -8.029 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -2.463 1.831 -9.498 1.00 0.00 H new ATOM 82 N VAL A 160 -5.703 3.607 -7.701 1.00 0.00 N ATOM 83 CA VAL A 160 -6.479 3.889 -6.498 1.00 0.00 C ATOM 84 C VAL A 160 -5.568 3.871 -5.272 1.00 0.00 C ATOM 85 O VAL A 160 -5.516 4.836 -4.515 1.00 0.00 O ATOM 86 CB VAL A 160 -7.677 2.909 -6.327 1.00 0.00 C ATOM 87 CG1 VAL A 160 -7.491 1.964 -5.145 1.00 0.00 C ATOM 88 CG2 VAL A 160 -8.977 3.686 -6.185 1.00 0.00 C ATOM 0 H VAL A 160 -5.419 4.438 -8.219 1.00 0.00 H new ATOM 0 HA VAL A 160 -6.908 4.886 -6.603 1.00 0.00 H new ATOM 0 HB VAL A 160 -7.720 2.293 -7.225 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -8.353 1.302 -5.069 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -6.589 1.370 -5.293 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -7.397 2.544 -4.227 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -9.806 2.989 -6.066 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -8.920 4.334 -5.311 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -9.138 4.292 -7.076 1.00 0.00 H new ATOM 98 N PHE A 161 -4.825 2.781 -5.097 1.00 0.00 N ATOM 99 CA PHE A 161 -3.894 2.661 -3.981 1.00 0.00 C ATOM 100 C PHE A 161 -2.637 3.494 -4.241 1.00 0.00 C ATOM 101 O PHE A 161 -1.521 3.055 -3.965 1.00 0.00 O ATOM 102 CB PHE A 161 -3.518 1.192 -3.756 1.00 0.00 C ATOM 103 CG PHE A 161 -4.302 0.522 -2.661 1.00 0.00 C ATOM 104 CD1 PHE A 161 -5.618 0.880 -2.407 1.00 0.00 C ATOM 105 CD2 PHE A 161 -3.722 -0.469 -1.887 1.00 0.00 C ATOM 106 CE1 PHE A 161 -6.336 0.262 -1.401 1.00 0.00 C ATOM 107 CE2 PHE A 161 -4.436 -1.091 -0.880 1.00 0.00 C ATOM 108 CZ PHE A 161 -5.746 -0.724 -0.636 1.00 0.00 C ATOM 0 H PHE A 161 -4.850 1.969 -5.714 1.00 0.00 H new ATOM 0 HA PHE A 161 -4.382 3.039 -3.083 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -3.668 0.642 -4.685 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -2.456 1.131 -3.518 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -6.086 1.650 -3.002 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -2.699 -0.760 -2.073 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -7.360 0.551 -1.213 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -3.971 -1.863 -0.285 1.00 0.00 H new ATOM 0 HZ PHE A 161 -6.306 -1.207 0.151 1.00 0.00 H new ATOM 118 N PHE A 162 -2.826 4.691 -4.793 1.00 0.00 N ATOM 119 CA PHE A 162 -1.709 5.574 -5.112 1.00 0.00 C ATOM 120 C PHE A 162 -2.207 6.969 -5.456 1.00 0.00 C ATOM 121 O PHE A 162 -1.843 7.951 -4.808 1.00 0.00 O ATOM 122 CB PHE A 162 -0.944 5.006 -6.292 1.00 0.00 C ATOM 123 CG PHE A 162 0.448 5.554 -6.435 1.00 0.00 C ATOM 124 CD1 PHE A 162 0.654 6.899 -6.694 1.00 0.00 C ATOM 125 CD2 PHE A 162 1.550 4.724 -6.307 1.00 0.00 C ATOM 126 CE1 PHE A 162 1.933 7.407 -6.822 1.00 0.00 C ATOM 127 CE2 PHE A 162 2.832 5.225 -6.434 1.00 0.00 C ATOM 128 CZ PHE A 162 3.023 6.569 -6.691 1.00 0.00 C ATOM 0 H PHE A 162 -3.743 5.071 -5.028 1.00 0.00 H new ATOM 0 HA PHE A 162 -1.057 5.643 -4.241 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -0.889 3.922 -6.189 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -1.501 5.211 -7.206 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -0.195 7.559 -6.797 1.00 0.00 H new ATOM 0 HD2 PHE A 162 1.406 3.673 -6.106 1.00 0.00 H new ATOM 0 HE1 PHE A 162 2.080 8.458 -7.024 1.00 0.00 H new ATOM 0 HE2 PHE A 162 3.683 4.567 -6.333 1.00 0.00 H new ATOM 0 HZ PHE A 162 4.023 6.964 -6.789 1.00 0.00 H new ATOM 138 N LEU A 163 -3.072 7.042 -6.462 1.00 0.00 N ATOM 139 CA LEU A 163 -3.661 8.309 -6.877 1.00 0.00 C ATOM 140 C LEU A 163 -4.565 8.834 -5.769 1.00 0.00 C ATOM 141 O LEU A 163 -5.115 9.933 -5.855 1.00 0.00 O ATOM 142 CB LEU A 163 -4.474 8.111 -8.154 1.00 0.00 C ATOM 143 CG LEU A 163 -5.048 9.393 -8.761 1.00 0.00 C ATOM 144 CD1 LEU A 163 -3.933 10.370 -9.096 1.00 0.00 C ATOM 145 CD2 LEU A 163 -5.870 9.072 -10.000 1.00 0.00 C ATOM 0 H LEU A 163 -3.381 6.236 -7.006 1.00 0.00 H new ATOM 0 HA LEU A 163 -2.866 9.029 -7.070 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -3.842 7.626 -8.898 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -5.296 7.428 -7.941 1.00 0.00 H new ATOM 0 HG LEU A 163 -5.703 9.861 -8.026 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -4.360 11.276 -9.527 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -3.386 10.623 -8.188 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -3.252 9.913 -9.814 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -6.271 9.995 -10.420 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -5.237 8.582 -10.740 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -6.692 8.409 -9.730 1.00 0.00 H new ATOM 157 N PHE A 164 -4.712 8.016 -4.734 1.00 0.00 N ATOM 158 CA PHE A 164 -5.539 8.324 -3.585 1.00 0.00 C ATOM 159 C PHE A 164 -4.823 9.278 -2.621 1.00 0.00 C ATOM 160 O PHE A 164 -4.864 9.097 -1.403 1.00 0.00 O ATOM 161 CB PHE A 164 -5.878 7.002 -2.890 1.00 0.00 C ATOM 162 CG PHE A 164 -6.561 7.149 -1.557 1.00 0.00 C ATOM 163 CD1 PHE A 164 -7.846 7.662 -1.473 1.00 0.00 C ATOM 164 CD2 PHE A 164 -5.916 6.773 -0.390 1.00 0.00 C ATOM 165 CE1 PHE A 164 -8.474 7.796 -0.249 1.00 0.00 C ATOM 166 CE2 PHE A 164 -6.539 6.906 0.837 1.00 0.00 C ATOM 167 CZ PHE A 164 -7.821 7.417 0.907 1.00 0.00 C ATOM 0 H PHE A 164 -4.251 7.108 -4.673 1.00 0.00 H new ATOM 0 HA PHE A 164 -6.449 8.830 -3.907 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -6.519 6.415 -3.548 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -4.958 6.434 -2.751 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -8.362 7.960 -2.374 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -4.915 6.371 -0.439 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -9.475 8.197 -0.197 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -6.024 6.611 1.740 1.00 0.00 H new ATOM 0 HZ PHE A 164 -8.311 7.520 1.864 1.00 0.00 H new ATOM 177 N LEU A 165 -4.177 10.306 -3.175 1.00 0.00 N ATOM 178 CA LEU A 165 -3.465 11.308 -2.378 1.00 0.00 C ATOM 179 C LEU A 165 -2.077 10.833 -1.953 1.00 0.00 C ATOM 180 O LEU A 165 -1.127 11.617 -1.944 1.00 0.00 O ATOM 181 CB LEU A 165 -4.275 11.698 -1.138 1.00 0.00 C ATOM 182 CG LEU A 165 -4.367 13.202 -0.875 1.00 0.00 C ATOM 183 CD1 LEU A 165 -5.366 13.849 -1.822 1.00 0.00 C ATOM 184 CD2 LEU A 165 -4.752 13.467 0.573 1.00 0.00 C ATOM 0 H LEU A 165 -4.132 10.467 -4.181 1.00 0.00 H new ATOM 0 HA LEU A 165 -3.340 12.181 -3.019 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -5.284 11.300 -1.241 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -3.831 11.218 -0.266 1.00 0.00 H new ATOM 0 HG LEU A 165 -3.387 13.644 -1.056 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -5.418 14.919 -1.620 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -5.047 13.689 -2.852 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -6.350 13.403 -1.673 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -4.813 14.542 0.742 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -5.720 13.011 0.781 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -3.999 13.038 1.234 1.00 0.00 H new ATOM 196 N LEU A 166 -1.959 9.564 -1.577 1.00 0.00 N ATOM 197 CA LEU A 166 -0.680 9.033 -1.129 1.00 0.00 C ATOM 198 C LEU A 166 -0.656 7.505 -1.196 1.00 0.00 C ATOM 199 O LEU A 166 -1.586 6.843 -0.735 1.00 0.00 O ATOM 200 CB LEU A 166 -0.411 9.500 0.303 1.00 0.00 C ATOM 201 CG LEU A 166 0.948 10.166 0.527 1.00 0.00 C ATOM 202 CD1 LEU A 166 0.812 11.353 1.469 1.00 0.00 C ATOM 203 CD2 LEU A 166 1.950 9.159 1.073 1.00 0.00 C ATOM 0 H LEU A 166 -2.726 8.891 -1.574 1.00 0.00 H new ATOM 0 HA LEU A 166 0.100 9.406 -1.792 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -1.193 10.202 0.592 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -0.491 8.641 0.969 1.00 0.00 H new ATOM 0 HG LEU A 166 1.316 10.531 -0.432 1.00 0.00 H new ATOM 0 HD11 LEU A 166 1.789 11.814 1.617 1.00 0.00 H new ATOM 0 HD12 LEU A 166 0.127 12.083 1.038 1.00 0.00 H new ATOM 0 HD13 LEU A 166 0.423 11.013 2.429 1.00 0.00 H new ATOM 0 HD21 LEU A 166 2.911 9.649 1.227 1.00 0.00 H new ATOM 0 HD22 LEU A 166 1.588 8.764 2.022 1.00 0.00 H new ATOM 0 HD23 LEU A 166 2.069 8.342 0.362 1.00 0.00 H new ATOM 215 N PRO A 167 0.412 6.924 -1.774 1.00 0.00 N ATOM 216 CA PRO A 167 0.551 5.478 -1.901 1.00 0.00 C ATOM 217 C PRO A 167 1.234 4.843 -0.692 1.00 0.00 C ATOM 218 O PRO A 167 2.448 4.956 -0.527 1.00 0.00 O ATOM 219 CB PRO A 167 1.434 5.341 -3.133 1.00 0.00 C ATOM 220 CG PRO A 167 2.315 6.548 -3.107 1.00 0.00 C ATOM 221 CD PRO A 167 1.567 7.629 -2.359 1.00 0.00 C ATOM 0 HA PRO A 167 -0.414 4.975 -1.973 1.00 0.00 H new ATOM 0 HB2 PRO A 167 2.020 4.423 -3.100 1.00 0.00 H new ATOM 0 HB3 PRO A 167 0.838 5.306 -4.045 1.00 0.00 H new ATOM 0 HG2 PRO A 167 3.261 6.324 -2.615 1.00 0.00 H new ATOM 0 HG3 PRO A 167 2.552 6.874 -4.120 1.00 0.00 H new ATOM 0 HD2 PRO A 167 2.189 8.084 -1.588 1.00 0.00 H new ATOM 0 HD3 PRO A 167 1.249 8.430 -3.027 1.00 0.00 H new ATOM 229 N PRO A 168 0.465 4.154 0.168 1.00 0.00 N ATOM 230 CA PRO A 168 1.010 3.490 1.359 1.00 0.00 C ATOM 231 C PRO A 168 1.889 2.295 0.997 1.00 0.00 C ATOM 232 O PRO A 168 1.590 1.157 1.359 1.00 0.00 O ATOM 233 CB PRO A 168 -0.241 3.028 2.108 1.00 0.00 C ATOM 234 CG PRO A 168 -1.276 2.877 1.047 1.00 0.00 C ATOM 235 CD PRO A 168 -0.993 3.959 0.047 1.00 0.00 C ATOM 0 HA PRO A 168 1.651 4.151 1.943 1.00 0.00 H new ATOM 0 HB2 PRO A 168 -0.067 2.087 2.629 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -0.546 3.757 2.859 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -1.221 1.892 0.584 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -2.279 2.979 1.461 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -1.277 3.660 -0.962 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -1.542 4.872 0.275 1.00 0.00 H new ATOM 243 N ILE A 169 2.973 2.560 0.273 1.00 0.00 N ATOM 244 CA ILE A 169 3.894 1.509 -0.150 1.00 0.00 C ATOM 245 C ILE A 169 4.793 1.051 0.994 1.00 0.00 C ATOM 246 O ILE A 169 5.143 -0.123 1.085 1.00 0.00 O ATOM 247 CB ILE A 169 4.784 1.971 -1.317 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.354 3.356 -1.028 1.00 0.00 C ATOM 249 CG2 ILE A 169 3.997 1.973 -2.619 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.566 3.702 -1.866 1.00 0.00 C ATOM 0 H ILE A 169 3.236 3.497 -0.034 1.00 0.00 H new ATOM 0 HA ILE A 169 3.272 0.675 -0.476 1.00 0.00 H new ATOM 0 HB ILE A 169 5.613 1.272 -1.423 1.00 0.00 H new ATOM 0 HG12 ILE A 169 4.578 4.102 -1.202 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.623 3.416 0.027 1.00 0.00 H new ATOM 0 HG21 ILE A 169 4.642 2.302 -3.434 1.00 0.00 H new ATOM 0 HG22 ILE A 169 3.635 0.966 -2.827 1.00 0.00 H new ATOM 0 HG23 ILE A 169 3.149 2.652 -2.531 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.916 4.701 -1.605 1.00 0.00 H new ATOM 0 HD12 ILE A 169 7.359 2.979 -1.675 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.298 3.676 -2.922 1.00 0.00 H new ATOM 262 N ILE A 170 5.169 1.990 1.853 1.00 0.00 N ATOM 263 CA ILE A 170 6.041 1.700 2.988 1.00 0.00 C ATOM 264 C ILE A 170 5.293 0.963 4.093 1.00 0.00 C ATOM 265 O ILE A 170 5.756 -0.066 4.586 1.00 0.00 O ATOM 266 CB ILE A 170 6.650 2.993 3.568 1.00 0.00 C ATOM 267 CG1 ILE A 170 7.364 3.784 2.470 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.611 2.670 4.702 1.00 0.00 C ATOM 269 CD1 ILE A 170 7.219 5.282 2.615 1.00 0.00 C ATOM 0 H ILE A 170 4.882 2.966 1.785 1.00 0.00 H new ATOM 0 HA ILE A 170 6.841 1.061 2.614 1.00 0.00 H new ATOM 0 HB ILE A 170 5.842 3.606 3.968 1.00 0.00 H new ATOM 0 HG12 ILE A 170 8.423 3.527 2.478 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.970 3.481 1.500 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.030 3.595 5.098 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.076 2.146 5.494 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.416 2.038 4.328 1.00 0.00 H new ATOM 0 HD11 ILE A 170 7.750 5.779 1.803 1.00 0.00 H new ATOM 0 HD12 ILE A 170 6.163 5.551 2.577 1.00 0.00 H new ATOM 0 HD13 ILE A 170 7.639 5.597 3.570 1.00 0.00 H new ATOM 281 N LEU A 171 4.136 1.485 4.480 1.00 0.00 N ATOM 282 CA LEU A 171 3.341 0.853 5.525 1.00 0.00 C ATOM 283 C LEU A 171 2.857 -0.508 5.045 1.00 0.00 C ATOM 284 O LEU A 171 3.062 -1.524 5.706 1.00 0.00 O ATOM 285 CB LEU A 171 2.147 1.735 5.908 1.00 0.00 C ATOM 286 CG LEU A 171 2.485 3.172 6.326 1.00 0.00 C ATOM 287 CD1 LEU A 171 3.812 3.229 7.070 1.00 0.00 C ATOM 288 CD2 LEU A 171 2.516 4.087 5.111 1.00 0.00 C ATOM 0 H LEU A 171 3.730 2.336 4.091 1.00 0.00 H new ATOM 0 HA LEU A 171 3.964 0.723 6.410 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.462 1.775 5.061 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.613 1.254 6.728 1.00 0.00 H new ATOM 0 HG LEU A 171 1.704 3.518 7.003 1.00 0.00 H new ATOM 0 HD11 LEU A 171 4.026 4.259 7.354 1.00 0.00 H new ATOM 0 HD12 LEU A 171 3.754 2.610 7.966 1.00 0.00 H new ATOM 0 HD13 LEU A 171 4.608 2.858 6.424 1.00 0.00 H new ATOM 0 HD21 LEU A 171 2.757 5.102 5.426 1.00 0.00 H new ATOM 0 HD22 LEU A 171 3.273 3.735 4.410 1.00 0.00 H new ATOM 0 HD23 LEU A 171 1.540 4.080 4.625 1.00 0.00 H new ATOM 300 N ASP A 172 2.227 -0.515 3.878 1.00 0.00 N ATOM 301 CA ASP A 172 1.722 -1.742 3.279 1.00 0.00 C ATOM 302 C ASP A 172 2.856 -2.590 2.697 1.00 0.00 C ATOM 303 O ASP A 172 2.607 -3.645 2.114 1.00 0.00 O ATOM 304 CB ASP A 172 0.700 -1.422 2.185 1.00 0.00 C ATOM 305 CG ASP A 172 -0.326 -0.396 2.632 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.307 -0.014 3.821 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.147 0.024 1.790 1.00 0.00 O ATOM 0 H ASP A 172 2.053 0.323 3.324 1.00 0.00 H new ATOM 0 HA ASP A 172 1.237 -2.317 4.068 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.221 -1.050 1.303 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.189 -2.338 1.890 1.00 0.00 H new ATOM 312 N ALA A 173 4.102 -2.137 2.860 1.00 0.00 N ATOM 313 CA ALA A 173 5.246 -2.881 2.348 1.00 0.00 C ATOM 314 C ALA A 173 5.468 -4.126 3.195 1.00 0.00 C ATOM 315 O ALA A 173 5.245 -5.250 2.747 1.00 0.00 O ATOM 316 CB ALA A 173 6.498 -2.014 2.344 1.00 0.00 C ATOM 0 H ALA A 173 4.339 -1.268 3.338 1.00 0.00 H new ATOM 0 HA ALA A 173 5.038 -3.178 1.320 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.339 -2.591 1.958 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.335 -1.142 1.711 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.718 -1.688 3.361 1.00 0.00 H new ATOM 322 N GLY A 174 5.881 -3.907 4.437 1.00 0.00 N ATOM 323 CA GLY A 174 6.098 -5.003 5.360 1.00 0.00 C ATOM 324 C GLY A 174 5.063 -5.003 6.471 1.00 0.00 C ATOM 325 O GLY A 174 4.930 -5.979 7.209 1.00 0.00 O ATOM 0 H GLY A 174 6.071 -2.982 4.823 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.055 -5.949 4.821 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.096 -4.926 5.790 1.00 0.00 H new ATOM 329 N TYR A 175 4.326 -3.895 6.580 1.00 0.00 N ATOM 330 CA TYR A 175 3.285 -3.735 7.595 1.00 0.00 C ATOM 331 C TYR A 175 3.876 -3.420 8.972 1.00 0.00 C ATOM 332 O TYR A 175 3.152 -3.026 9.886 1.00 0.00 O ATOM 333 CB TYR A 175 2.414 -4.990 7.676 1.00 0.00 C ATOM 334 CG TYR A 175 1.076 -4.756 8.342 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.307 -3.644 8.026 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.583 -5.648 9.287 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.915 -3.425 8.634 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.638 -5.436 9.898 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.382 -4.324 9.569 1.00 0.00 C ATOM 340 OH TYR A 175 -2.599 -4.109 10.174 1.00 0.00 O ATOM 0 H TYR A 175 4.435 -3.086 5.968 1.00 0.00 H new ATOM 0 HA TYR A 175 2.668 -2.889 7.293 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.247 -5.372 6.669 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.954 -5.762 8.225 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.670 -2.938 7.293 1.00 0.00 H new ATOM 0 HD2 TYR A 175 1.163 -6.521 9.548 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.501 -2.554 8.378 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.008 -6.139 10.630 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.783 -4.835 10.807 1.00 0.00 H new ATOM 350 N PHE A 176 5.189 -3.584 9.116 1.00 0.00 N ATOM 351 CA PHE A 176 5.860 -3.302 10.382 1.00 0.00 C ATOM 352 C PHE A 176 6.498 -1.914 10.357 1.00 0.00 C ATOM 353 O PHE A 176 6.959 -1.412 11.382 1.00 0.00 O ATOM 354 CB PHE A 176 6.925 -4.365 10.662 1.00 0.00 C ATOM 355 CG PHE A 176 7.698 -4.125 11.929 1.00 0.00 C ATOM 356 CD1 PHE A 176 7.060 -4.123 13.159 1.00 0.00 C ATOM 357 CD2 PHE A 176 9.066 -3.900 11.887 1.00 0.00 C ATOM 358 CE1 PHE A 176 7.770 -3.904 14.324 1.00 0.00 C ATOM 359 CE2 PHE A 176 9.781 -3.679 13.050 1.00 0.00 C ATOM 360 CZ PHE A 176 9.133 -3.681 14.269 1.00 0.00 C ATOM 0 H PHE A 176 5.808 -3.910 8.374 1.00 0.00 H new ATOM 0 HA PHE A 176 5.116 -3.326 11.179 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.445 -5.342 10.719 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.620 -4.400 9.823 1.00 0.00 H new ATOM 0 HD1 PHE A 176 5.995 -4.295 13.208 1.00 0.00 H new ATOM 0 HD2 PHE A 176 9.578 -3.897 10.936 1.00 0.00 H new ATOM 0 HE1 PHE A 176 7.261 -3.907 15.276 1.00 0.00 H new ATOM 0 HE2 PHE A 176 10.846 -3.505 13.005 1.00 0.00 H new ATOM 0 HZ PHE A 176 9.690 -3.509 15.178 1.00 0.00 H new ATOM 370 N LEU A 177 6.518 -1.298 9.176 1.00 0.00 N ATOM 371 CA LEU A 177 7.093 0.029 9.008 1.00 0.00 C ATOM 372 C LEU A 177 6.431 1.056 9.928 1.00 0.00 C ATOM 373 O LEU A 177 7.112 1.901 10.509 1.00 0.00 O ATOM 374 CB LEU A 177 6.968 0.469 7.553 1.00 0.00 C ATOM 375 CG LEU A 177 8.022 -0.121 6.618 1.00 0.00 C ATOM 376 CD1 LEU A 177 9.342 0.618 6.766 1.00 0.00 C ATOM 377 CD2 LEU A 177 8.208 -1.609 6.885 1.00 0.00 C ATOM 0 H LEU A 177 6.140 -1.702 8.319 1.00 0.00 H new ATOM 0 HA LEU A 177 8.146 -0.027 9.283 1.00 0.00 H new ATOM 0 HB2 LEU A 177 5.980 0.191 7.187 1.00 0.00 H new ATOM 0 HB3 LEU A 177 7.030 1.556 7.509 1.00 0.00 H new ATOM 0 HG LEU A 177 7.674 0.000 5.592 1.00 0.00 H new ATOM 0 HD11 LEU A 177 10.080 0.183 6.092 1.00 0.00 H new ATOM 0 HD12 LEU A 177 9.200 1.670 6.518 1.00 0.00 H new ATOM 0 HD13 LEU A 177 9.694 0.532 7.794 1.00 0.00 H new ATOM 0 HD21 LEU A 177 8.963 -2.009 6.208 1.00 0.00 H new ATOM 0 HD22 LEU A 177 8.531 -1.756 7.916 1.00 0.00 H new ATOM 0 HD23 LEU A 177 7.264 -2.129 6.723 1.00 0.00 H new ATOM 389 N PRO A 178 5.088 1.006 10.068 1.00 0.00 N ATOM 390 CA PRO A 178 4.347 1.943 10.924 1.00 0.00 C ATOM 391 C PRO A 178 4.886 1.978 12.355 1.00 0.00 C ATOM 392 O PRO A 178 6.071 1.748 12.585 1.00 0.00 O ATOM 393 CB PRO A 178 2.916 1.392 10.899 1.00 0.00 C ATOM 394 CG PRO A 178 2.825 0.624 9.628 1.00 0.00 C ATOM 395 CD PRO A 178 4.191 0.042 9.402 1.00 0.00 C ATOM 0 HA PRO A 178 4.428 2.970 10.569 1.00 0.00 H new ATOM 0 HB2 PRO A 178 2.723 0.754 11.761 1.00 0.00 H new ATOM 0 HB3 PRO A 178 2.182 2.197 10.928 1.00 0.00 H new ATOM 0 HG2 PRO A 178 2.072 -0.161 9.699 1.00 0.00 H new ATOM 0 HG3 PRO A 178 2.534 1.271 8.800 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.280 -0.955 9.835 1.00 0.00 H new ATOM 0 HD3 PRO A 178 4.418 -0.050 8.340 1.00 0.00 H new ATOM 403 N LEU A 179 4.008 2.279 13.312 1.00 0.00 N ATOM 404 CA LEU A 179 4.393 2.354 14.719 1.00 0.00 C ATOM 405 C LEU A 179 5.235 3.597 14.974 1.00 0.00 C ATOM 406 O LEU A 179 6.431 3.509 15.251 1.00 0.00 O ATOM 407 CB LEU A 179 5.160 1.099 15.153 1.00 0.00 C ATOM 408 CG LEU A 179 4.299 -0.150 15.340 1.00 0.00 C ATOM 409 CD1 LEU A 179 3.187 0.115 16.344 1.00 0.00 C ATOM 410 CD2 LEU A 179 3.721 -0.602 14.007 1.00 0.00 C ATOM 0 H LEU A 179 3.023 2.475 13.136 1.00 0.00 H new ATOM 0 HA LEU A 179 3.480 2.416 15.312 1.00 0.00 H new ATOM 0 HB2 LEU A 179 5.928 0.885 14.409 1.00 0.00 H new ATOM 0 HB3 LEU A 179 5.674 1.311 16.090 1.00 0.00 H new ATOM 0 HG LEU A 179 4.929 -0.949 15.730 1.00 0.00 H new ATOM 0 HD11 LEU A 179 2.584 -0.785 16.465 1.00 0.00 H new ATOM 0 HD12 LEU A 179 3.622 0.392 17.304 1.00 0.00 H new ATOM 0 HD13 LEU A 179 2.557 0.928 15.983 1.00 0.00 H new ATOM 0 HD21 LEU A 179 3.111 -1.492 14.158 1.00 0.00 H new ATOM 0 HD22 LEU A 179 3.105 0.194 13.589 1.00 0.00 H new ATOM 0 HD23 LEU A 179 4.533 -0.832 13.317 1.00 0.00 H new ATOM 422 N ARG A 180 4.596 4.757 14.875 1.00 0.00 N ATOM 423 CA ARG A 180 5.275 6.030 15.090 1.00 0.00 C ATOM 424 C ARG A 180 6.296 6.293 13.987 1.00 0.00 C ATOM 425 O ARG A 180 7.470 6.549 14.259 1.00 0.00 O ATOM 426 CB ARG A 180 5.968 6.042 16.455 1.00 0.00 C ATOM 427 CG ARG A 180 5.103 5.502 17.585 1.00 0.00 C ATOM 428 CD ARG A 180 4.394 6.621 18.329 1.00 0.00 C ATOM 429 NE ARG A 180 3.184 6.151 18.998 1.00 0.00 N ATOM 430 CZ ARG A 180 2.599 6.787 20.010 1.00 0.00 C ATOM 431 NH1 ARG A 180 3.109 7.923 20.474 1.00 0.00 N ATOM 432 NH2 ARG A 180 1.502 6.287 20.560 1.00 0.00 N ATOM 0 H ARG A 180 3.606 4.842 14.647 1.00 0.00 H new ATOM 0 HA ARG A 180 4.525 6.821 15.066 1.00 0.00 H new ATOM 0 HB2 ARG A 180 6.881 5.450 16.394 1.00 0.00 H new ATOM 0 HB3 ARG A 180 6.265 7.063 16.693 1.00 0.00 H new ATOM 0 HG2 ARG A 180 4.366 4.809 17.180 1.00 0.00 H new ATOM 0 HG3 ARG A 180 5.723 4.937 18.281 1.00 0.00 H new ATOM 0 HD2 ARG A 180 5.071 7.053 19.066 1.00 0.00 H new ATOM 0 HD3 ARG A 180 4.136 7.416 17.629 1.00 0.00 H new ATOM 0 HE ARG A 180 2.762 5.283 18.670 1.00 0.00 H new ATOM 0 HH11 ARG A 180 3.953 8.312 20.054 1.00 0.00 H new ATOM 0 HH12 ARG A 180 2.656 8.406 21.250 1.00 0.00 H new ATOM 0 HH21 ARG A 180 1.107 5.415 20.208 1.00 0.00 H new ATOM 0 HH22 ARG A 180 1.053 6.774 21.336 1.00 0.00 H new HETATM 446 N HSL A 181 5.803 6.221 12.696 1.00 0.00 N HETATM 447 CA HSL A 181 6.641 6.446 11.536 1.00 0.00 C HETATM 448 C HSL A 181 6.177 7.642 10.715 1.00 0.00 C HETATM 449 O HSL A 181 5.772 8.701 11.131 1.00 0.00 O HETATM 450 CB HSL A 181 6.618 5.309 10.528 1.00 0.00 C HETATM 451 CG HSL A 181 6.783 6.046 9.207 1.00 0.00 C HETATM 452 OD HSL A 181 6.284 7.344 9.411 1.00 0.00 O HETATM 0 HG3 HSL A 181 7.831 6.075 8.907 1.00 0.00 H new HETATM 0 HG2 HSL A 181 6.237 5.541 8.410 1.00 0.00 H new HETATM 0 HB3 HSL A 181 7.425 4.596 10.700 1.00 0.00 H new HETATM 0 HB2 HSL A 181 5.684 4.749 10.568 1.00 0.00 H new HETATM 0 HA HSL A 181 7.629 6.576 11.978 1.00 0.00 H new TER 459 HSL A 181