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 X(o=0,f=0) USER MOD Single : A 158 SER OG : rot 180:sc= 0 USER MOD Single : A 175 TYR OH : rot -45:sc= 0.45 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 -15.178 -4.893 -6.726 1.00 0.00 N ATOM 2 CA PHE A 155 -14.545 -3.577 -6.999 1.00 0.00 C ATOM 3 C PHE A 155 -13.392 -3.708 -7.990 1.00 0.00 C ATOM 4 O PHE A 155 -12.659 -4.698 -7.978 1.00 0.00 O ATOM 5 CB PHE A 155 -14.047 -2.991 -5.680 1.00 0.00 C ATOM 6 CG PHE A 155 -14.674 -1.670 -5.335 1.00 0.00 C ATOM 7 CD1 PHE A 155 -14.376 -0.533 -6.068 1.00 0.00 C ATOM 8 CD2 PHE A 155 -15.563 -1.567 -4.277 1.00 0.00 C ATOM 9 CE1 PHE A 155 -14.954 0.683 -5.753 1.00 0.00 C ATOM 10 CE2 PHE A 155 -16.144 -0.354 -3.957 1.00 0.00 C ATOM 11 CZ PHE A 155 -15.839 0.772 -4.696 1.00 0.00 C ATOM 0 HA PHE A 155 -15.284 -2.914 -7.448 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -14.249 -3.700 -4.877 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -12.965 -2.868 -5.732 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -13.684 -0.597 -6.895 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -15.805 -2.444 -3.696 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -14.714 1.562 -6.333 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -16.836 -0.287 -3.130 1.00 0.00 H new ATOM 0 HZ PHE A 155 -16.292 1.721 -4.448 1.00 0.00 H new ATOM 23 N LEU A 156 -13.237 -2.703 -8.846 1.00 0.00 N ATOM 24 CA LEU A 156 -12.176 -2.701 -9.844 1.00 0.00 C ATOM 25 C LEU A 156 -12.009 -1.314 -10.458 1.00 0.00 C ATOM 26 O LEU A 156 -12.926 -0.793 -11.091 1.00 0.00 O ATOM 27 CB LEU A 156 -12.476 -3.726 -10.941 1.00 0.00 C ATOM 28 CG LEU A 156 -13.614 -3.346 -11.891 1.00 0.00 C ATOM 29 CD1 LEU A 156 -13.062 -2.737 -13.172 1.00 0.00 C ATOM 30 CD2 LEU A 156 -14.479 -4.559 -12.204 1.00 0.00 C ATOM 0 H LEU A 156 -13.836 -1.877 -8.867 1.00 0.00 H new ATOM 0 HA LEU A 156 -11.244 -2.973 -9.348 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -11.571 -3.883 -11.528 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -12.719 -4.678 -10.470 1.00 0.00 H new ATOM 0 HG LEU A 156 -14.237 -2.600 -11.398 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -13.887 -2.474 -13.834 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -12.489 -1.841 -12.932 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -12.414 -3.459 -13.669 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -15.282 -4.268 -12.881 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -13.869 -5.329 -12.675 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -14.906 -4.949 -11.280 1.00 0.00 H new ATOM 42 N GLN A 157 -10.832 -0.724 -10.270 1.00 0.00 N ATOM 43 CA GLN A 157 -10.547 0.600 -10.809 1.00 0.00 C ATOM 44 C GLN A 157 -9.076 0.954 -10.618 1.00 0.00 C ATOM 45 O GLN A 157 -8.695 1.533 -9.602 1.00 0.00 O ATOM 46 CB GLN A 157 -11.434 1.652 -10.140 1.00 0.00 C ATOM 47 CG GLN A 157 -12.654 2.028 -10.964 1.00 0.00 C ATOM 48 CD GLN A 157 -12.559 3.424 -11.543 1.00 0.00 C ATOM 49 OE1 GLN A 157 -13.386 4.288 -11.251 1.00 0.00 O ATOM 50 NE2 GLN A 157 -11.547 3.652 -12.371 1.00 0.00 N ATOM 0 H GLN A 157 -10.061 -1.142 -9.749 1.00 0.00 H new ATOM 0 HA GLN A 157 -10.764 0.587 -11.877 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -11.762 1.276 -9.171 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -10.842 2.548 -9.951 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -12.775 1.310 -11.775 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -13.545 1.957 -10.340 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -10.885 2.906 -12.585 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -11.431 4.573 -12.793 1.00 0.00 H new ATOM 59 N SER A 158 -8.257 0.597 -11.603 1.00 0.00 N ATOM 60 CA SER A 158 -6.819 0.867 -11.561 1.00 0.00 C ATOM 61 C SER A 158 -6.091 -0.119 -10.669 1.00 0.00 C ATOM 62 O SER A 158 -5.131 -0.768 -11.081 1.00 0.00 O ATOM 63 CB SER A 158 -6.540 2.302 -11.101 1.00 0.00 C ATOM 64 OG SER A 158 -5.188 2.658 -11.340 1.00 0.00 O ATOM 0 H SER A 158 -8.566 0.116 -12.448 1.00 0.00 H new ATOM 0 HA SER A 158 -6.441 0.747 -12.576 1.00 0.00 H new ATOM 0 HB2 SER A 158 -7.200 2.991 -11.628 1.00 0.00 H new ATOM 0 HB3 SER A 158 -6.762 2.397 -10.038 1.00 0.00 H new ATOM 0 HG SER A 158 -5.034 3.578 -11.040 1.00 0.00 H new ATOM 70 N ASP A 159 -6.562 -0.223 -9.451 1.00 0.00 N ATOM 71 CA ASP A 159 -5.981 -1.123 -8.471 1.00 0.00 C ATOM 72 C ASP A 159 -6.922 -1.299 -7.297 1.00 0.00 C ATOM 73 O ASP A 159 -6.976 -2.364 -6.680 1.00 0.00 O ATOM 74 CB ASP A 159 -4.633 -0.588 -7.986 1.00 0.00 C ATOM 75 CG ASP A 159 -3.485 -1.014 -8.881 1.00 0.00 C ATOM 76 OD1 ASP A 159 -3.014 -2.161 -8.735 1.00 0.00 O ATOM 77 OD2 ASP A 159 -3.058 -0.200 -9.727 1.00 0.00 O ATOM 0 H ASP A 159 -7.359 0.312 -9.106 1.00 0.00 H new ATOM 0 HA ASP A 159 -5.822 -2.092 -8.945 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -4.672 0.500 -7.943 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -4.449 -0.941 -6.971 1.00 0.00 H new ATOM 82 N VAL A 160 -7.656 -0.238 -6.985 1.00 0.00 N ATOM 83 CA VAL A 160 -8.598 -0.254 -5.870 1.00 0.00 C ATOM 84 C VAL A 160 -7.844 -0.029 -4.559 1.00 0.00 C ATOM 85 O VAL A 160 -8.177 0.870 -3.788 1.00 0.00 O ATOM 86 CB VAL A 160 -9.429 -1.571 -5.829 1.00 0.00 C ATOM 87 CG1 VAL A 160 -9.124 -2.410 -4.593 1.00 0.00 C ATOM 88 CG2 VAL A 160 -10.920 -1.262 -5.905 1.00 0.00 C ATOM 0 H VAL A 160 -7.618 0.648 -7.490 1.00 0.00 H new ATOM 0 HA VAL A 160 -9.312 0.557 -6.012 1.00 0.00 H new ATOM 0 HB VAL A 160 -9.139 -2.161 -6.699 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -9.728 -3.317 -4.611 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -8.067 -2.678 -4.587 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -9.358 -1.836 -3.697 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -11.486 -2.193 -5.875 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -11.205 -0.636 -5.059 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -11.136 -0.736 -6.835 1.00 0.00 H new ATOM 98 N PHE A 161 -6.807 -0.835 -4.330 1.00 0.00 N ATOM 99 CA PHE A 161 -5.979 -0.708 -3.136 1.00 0.00 C ATOM 100 C PHE A 161 -5.030 0.488 -3.264 1.00 0.00 C ATOM 101 O PHE A 161 -3.872 0.419 -2.853 1.00 0.00 O ATOM 102 CB PHE A 161 -5.171 -1.993 -2.912 1.00 0.00 C ATOM 103 CG PHE A 161 -5.854 -3.008 -2.033 1.00 0.00 C ATOM 104 CD1 PHE A 161 -7.237 -3.043 -1.929 1.00 0.00 C ATOM 105 CD2 PHE A 161 -5.110 -3.930 -1.313 1.00 0.00 C ATOM 106 CE1 PHE A 161 -7.862 -3.977 -1.122 1.00 0.00 C ATOM 107 CE2 PHE A 161 -5.731 -4.866 -0.506 1.00 0.00 C ATOM 108 CZ PHE A 161 -7.108 -4.889 -0.411 1.00 0.00 C ATOM 0 H PHE A 161 -6.522 -1.585 -4.960 1.00 0.00 H new ATOM 0 HA PHE A 161 -6.634 -0.545 -2.280 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -4.961 -2.450 -3.879 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -4.211 -1.732 -2.467 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -7.832 -2.333 -2.484 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -4.032 -3.917 -1.383 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -8.939 -3.993 -1.048 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -5.139 -5.578 0.049 1.00 0.00 H new ATOM 0 HZ PHE A 161 -7.595 -5.619 0.219 1.00 0.00 H new ATOM 118 N PHE A 162 -5.524 1.575 -3.852 1.00 0.00 N ATOM 119 CA PHE A 162 -4.723 2.778 -4.055 1.00 0.00 C ATOM 120 C PHE A 162 -5.631 3.947 -4.408 1.00 0.00 C ATOM 121 O PHE A 162 -5.558 5.013 -3.797 1.00 0.00 O ATOM 122 CB PHE A 162 -3.707 2.530 -5.165 1.00 0.00 C ATOM 123 CG PHE A 162 -3.299 3.765 -5.927 1.00 0.00 C ATOM 124 CD1 PHE A 162 -2.981 4.934 -5.255 1.00 0.00 C ATOM 125 CD2 PHE A 162 -3.240 3.755 -7.312 1.00 0.00 C ATOM 126 CE1 PHE A 162 -2.613 6.071 -5.950 1.00 0.00 C ATOM 127 CE2 PHE A 162 -2.873 4.889 -8.012 1.00 0.00 C ATOM 128 CZ PHE A 162 -2.559 6.049 -7.330 1.00 0.00 C ATOM 0 H PHE A 162 -6.481 1.646 -4.198 1.00 0.00 H new ATOM 0 HA PHE A 162 -4.187 3.022 -3.138 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -2.816 2.076 -4.730 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -4.123 1.807 -5.866 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -3.021 4.957 -4.176 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -3.484 2.851 -7.850 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -2.368 6.976 -5.414 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -2.832 4.868 -9.091 1.00 0.00 H new ATOM 0 HZ PHE A 162 -2.272 6.936 -7.875 1.00 0.00 H new ATOM 138 N LEU A 163 -6.529 3.718 -5.364 1.00 0.00 N ATOM 139 CA LEU A 163 -7.499 4.734 -5.756 1.00 0.00 C ATOM 140 C LEU A 163 -8.465 4.965 -4.601 1.00 0.00 C ATOM 141 O LEU A 163 -9.359 5.809 -4.665 1.00 0.00 O ATOM 142 CB LEU A 163 -8.279 4.271 -6.980 1.00 0.00 C ATOM 143 CG LEU A 163 -7.694 4.678 -8.333 1.00 0.00 C ATOM 144 CD1 LEU A 163 -8.676 4.361 -9.449 1.00 0.00 C ATOM 145 CD2 LEU A 163 -7.339 6.158 -8.344 1.00 0.00 C ATOM 0 H LEU A 163 -6.604 2.841 -5.879 1.00 0.00 H new ATOM 0 HA LEU A 163 -6.975 5.658 -5.999 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -8.355 3.184 -6.950 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -9.294 4.663 -6.911 1.00 0.00 H new ATOM 0 HG LEU A 163 -6.781 4.106 -8.498 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -8.246 4.656 -10.406 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -8.883 3.291 -9.458 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -9.604 4.909 -9.284 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -6.925 6.426 -9.316 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -8.236 6.749 -8.157 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -6.602 6.361 -7.567 1.00 0.00 H new ATOM 157 N PHE A 164 -8.267 4.178 -3.553 1.00 0.00 N ATOM 158 CA PHE A 164 -9.081 4.222 -2.358 1.00 0.00 C ATOM 159 C PHE A 164 -8.774 5.477 -1.543 1.00 0.00 C ATOM 160 O PHE A 164 -9.664 6.056 -0.921 1.00 0.00 O ATOM 161 CB PHE A 164 -8.780 2.959 -1.540 1.00 0.00 C ATOM 162 CG PHE A 164 -9.085 3.079 -0.073 1.00 0.00 C ATOM 163 CD1 PHE A 164 -10.386 3.268 0.364 1.00 0.00 C ATOM 164 CD2 PHE A 164 -8.070 3.004 0.867 1.00 0.00 C ATOM 165 CE1 PHE A 164 -10.669 3.379 1.712 1.00 0.00 C ATOM 166 CE2 PHE A 164 -8.347 3.116 2.217 1.00 0.00 C ATOM 167 CZ PHE A 164 -9.648 3.304 2.640 1.00 0.00 C ATOM 0 H PHE A 164 -7.523 3.482 -3.514 1.00 0.00 H new ATOM 0 HA PHE A 164 -10.138 4.257 -2.623 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -9.355 2.130 -1.951 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -7.726 2.706 -1.660 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -11.188 3.329 -0.357 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -7.051 2.856 0.542 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -11.688 3.524 2.040 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -7.547 3.057 2.940 1.00 0.00 H new ATOM 0 HZ PHE A 164 -9.867 3.392 3.694 1.00 0.00 H new ATOM 177 N LEU A 165 -7.514 5.895 -1.562 1.00 0.00 N ATOM 178 CA LEU A 165 -7.090 7.087 -0.835 1.00 0.00 C ATOM 179 C LEU A 165 -5.619 7.374 -1.088 1.00 0.00 C ATOM 180 O LEU A 165 -5.240 8.489 -1.448 1.00 0.00 O ATOM 181 CB LEU A 165 -7.319 6.912 0.665 1.00 0.00 C ATOM 182 CG LEU A 165 -8.072 8.058 1.345 1.00 0.00 C ATOM 183 CD1 LEU A 165 -9.514 8.114 0.862 1.00 0.00 C ATOM 184 CD2 LEU A 165 -8.022 7.905 2.856 1.00 0.00 C ATOM 0 H LEU A 165 -6.767 5.426 -2.074 1.00 0.00 H new ATOM 0 HA LEU A 165 -7.686 7.926 -1.194 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -7.873 5.987 0.827 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -6.352 6.793 1.153 1.00 0.00 H new ATOM 0 HG LEU A 165 -7.584 8.995 1.077 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -10.032 8.935 1.357 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -9.531 8.272 -0.216 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -10.014 7.175 1.099 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -8.562 8.728 3.323 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -8.484 6.960 3.141 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -6.984 7.917 3.189 1.00 0.00 H new ATOM 196 N LEU A 166 -4.795 6.358 -0.876 1.00 0.00 N ATOM 197 CA LEU A 166 -3.360 6.489 -1.057 1.00 0.00 C ATOM 198 C LEU A 166 -2.710 5.111 -1.183 1.00 0.00 C ATOM 199 O LEU A 166 -3.147 4.154 -0.545 1.00 0.00 O ATOM 200 CB LEU A 166 -2.775 7.275 0.127 1.00 0.00 C ATOM 201 CG LEU A 166 -1.974 6.460 1.149 1.00 0.00 C ATOM 202 CD1 LEU A 166 -0.531 6.300 0.695 1.00 0.00 C ATOM 203 CD2 LEU A 166 -2.031 7.122 2.517 1.00 0.00 C ATOM 0 H LEU A 166 -5.099 5.431 -0.577 1.00 0.00 H new ATOM 0 HA LEU A 166 -3.153 7.033 -1.978 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -2.129 8.060 -0.268 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -3.594 7.769 0.649 1.00 0.00 H new ATOM 0 HG LEU A 166 -2.421 5.469 1.224 1.00 0.00 H new ATOM 0 HD11 LEU A 166 0.021 5.719 1.434 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -0.507 5.784 -0.265 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -0.072 7.283 0.590 1.00 0.00 H new ATOM 0 HD21 LEU A 166 -1.458 6.531 3.231 1.00 0.00 H new ATOM 0 HD22 LEU A 166 -1.609 8.125 2.454 1.00 0.00 H new ATOM 0 HD23 LEU A 166 -3.068 7.185 2.848 1.00 0.00 H new ATOM 215 N PRO A 167 -1.654 4.991 -2.004 1.00 0.00 N ATOM 216 CA PRO A 167 -0.955 3.717 -2.195 1.00 0.00 C ATOM 217 C PRO A 167 -0.211 3.282 -0.935 1.00 0.00 C ATOM 218 O PRO A 167 0.780 3.904 -0.550 1.00 0.00 O ATOM 219 CB PRO A 167 0.036 4.016 -3.325 1.00 0.00 C ATOM 220 CG PRO A 167 0.247 5.490 -3.267 1.00 0.00 C ATOM 221 CD PRO A 167 -1.058 6.077 -2.803 1.00 0.00 C ATOM 0 HA PRO A 167 -1.642 2.902 -2.423 1.00 0.00 H new ATOM 0 HB2 PRO A 167 0.972 3.477 -3.183 1.00 0.00 H new ATOM 0 HB3 PRO A 167 -0.364 3.711 -4.292 1.00 0.00 H new ATOM 0 HG2 PRO A 167 1.055 5.742 -2.580 1.00 0.00 H new ATOM 0 HG3 PRO A 167 0.526 5.883 -4.245 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -0.905 6.977 -2.207 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -1.695 6.355 -3.643 1.00 0.00 H new ATOM 229 N PRO A 168 -0.679 2.213 -0.265 1.00 0.00 N ATOM 230 CA PRO A 168 -0.047 1.715 0.964 1.00 0.00 C ATOM 231 C PRO A 168 1.299 1.040 0.709 1.00 0.00 C ATOM 232 O PRO A 168 1.509 -0.110 1.093 1.00 0.00 O ATOM 233 CB PRO A 168 -1.061 0.701 1.495 1.00 0.00 C ATOM 234 CG PRO A 168 -1.785 0.227 0.283 1.00 0.00 C ATOM 235 CD PRO A 168 -1.861 1.412 -0.640 1.00 0.00 C ATOM 0 HA PRO A 168 0.177 2.525 1.658 1.00 0.00 H new ATOM 0 HB2 PRO A 168 -0.566 -0.123 2.009 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -1.743 1.160 2.211 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -1.257 -0.602 -0.188 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -2.781 -0.134 0.539 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -1.826 1.109 -1.687 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -2.786 1.971 -0.501 1.00 0.00 H new ATOM 243 N ILE A 169 2.213 1.765 0.071 1.00 0.00 N ATOM 244 CA ILE A 169 3.540 1.239 -0.218 1.00 0.00 C ATOM 245 C ILE A 169 4.406 1.269 1.037 1.00 0.00 C ATOM 246 O ILE A 169 5.127 0.320 1.341 1.00 0.00 O ATOM 247 CB ILE A 169 4.228 2.044 -1.342 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.350 1.222 -1.978 1.00 0.00 C ATOM 249 CG2 ILE A 169 4.763 3.373 -0.821 1.00 0.00 C ATOM 250 CD1 ILE A 169 4.855 -0.005 -2.712 1.00 0.00 C ATOM 0 H ILE A 169 2.057 2.719 -0.255 1.00 0.00 H new ATOM 0 HA ILE A 169 3.423 0.208 -0.553 1.00 0.00 H new ATOM 0 HB ILE A 169 3.482 2.262 -2.106 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.903 1.853 -2.673 1.00 0.00 H new ATOM 0 HG13 ILE A 169 6.050 0.914 -1.201 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.242 3.917 -1.635 1.00 0.00 H new ATOM 0 HG22 ILE A 169 3.939 3.966 -0.423 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.491 3.188 -0.031 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.703 -0.541 -3.138 1.00 0.00 H new ATOM 0 HD12 ILE A 169 4.327 -0.657 -2.016 1.00 0.00 H new ATOM 0 HD13 ILE A 169 4.178 0.297 -3.511 1.00 0.00 H new ATOM 262 N ILE A 170 4.314 2.380 1.754 1.00 0.00 N ATOM 263 CA ILE A 170 5.070 2.579 2.984 1.00 0.00 C ATOM 264 C ILE A 170 4.479 1.766 4.131 1.00 0.00 C ATOM 265 O ILE A 170 5.207 1.091 4.857 1.00 0.00 O ATOM 266 CB ILE A 170 5.104 4.067 3.389 1.00 0.00 C ATOM 267 CG1 ILE A 170 5.517 4.934 2.196 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.053 4.276 4.560 1.00 0.00 C ATOM 269 CD1 ILE A 170 4.359 5.658 1.545 1.00 0.00 C ATOM 0 H ILE A 170 3.716 3.167 1.501 1.00 0.00 H new ATOM 0 HA ILE A 170 6.087 2.240 2.788 1.00 0.00 H new ATOM 0 HB ILE A 170 4.104 4.367 3.701 1.00 0.00 H new ATOM 0 HG12 ILE A 170 6.253 5.667 2.527 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.006 4.305 1.452 1.00 0.00 H new ATOM 0 HG21 ILE A 170 6.066 5.331 4.834 1.00 0.00 H new ATOM 0 HG22 ILE A 170 5.716 3.684 5.411 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.057 3.963 4.275 1.00 0.00 H new ATOM 0 HD11 ILE A 170 4.726 6.252 0.708 1.00 0.00 H new ATOM 0 HD12 ILE A 170 3.632 4.931 1.183 1.00 0.00 H new ATOM 0 HD13 ILE A 170 3.883 6.313 2.275 1.00 0.00 H new ATOM 281 N LEU A 171 3.158 1.828 4.284 1.00 0.00 N ATOM 282 CA LEU A 171 2.478 1.087 5.342 1.00 0.00 C ATOM 283 C LEU A 171 2.615 -0.411 5.107 1.00 0.00 C ATOM 284 O LEU A 171 3.101 -1.147 5.966 1.00 0.00 O ATOM 285 CB LEU A 171 0.997 1.471 5.400 1.00 0.00 C ATOM 286 CG LEU A 171 0.716 2.971 5.499 1.00 0.00 C ATOM 287 CD1 LEU A 171 -0.578 3.322 4.778 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.653 3.408 6.956 1.00 0.00 C ATOM 0 H LEU A 171 2.540 2.382 3.691 1.00 0.00 H new ATOM 0 HA LEU A 171 2.944 1.342 6.294 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.503 1.083 4.509 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.543 0.975 6.258 1.00 0.00 H new ATOM 0 HG LEU A 171 1.533 3.506 5.015 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.761 4.393 4.860 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.495 3.047 3.727 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -1.406 2.777 5.231 1.00 0.00 H new ATOM 0 HD21 LEU A 171 0.452 4.478 7.007 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.144 2.865 7.465 1.00 0.00 H new ATOM 0 HD23 LEU A 171 1.605 3.194 7.441 1.00 0.00 H new ATOM 300 N ASP A 172 2.192 -0.851 3.929 1.00 0.00 N ATOM 301 CA ASP A 172 2.274 -2.255 3.553 1.00 0.00 C ATOM 302 C ASP A 172 3.706 -2.651 3.180 1.00 0.00 C ATOM 303 O ASP A 172 3.927 -3.713 2.598 1.00 0.00 O ATOM 304 CB ASP A 172 1.328 -2.546 2.387 1.00 0.00 C ATOM 305 CG ASP A 172 0.580 -3.852 2.566 1.00 0.00 C ATOM 306 OD1 ASP A 172 0.047 -4.084 3.672 1.00 0.00 O ATOM 307 OD2 ASP A 172 0.526 -4.643 1.600 1.00 0.00 O ATOM 0 H ASP A 172 1.785 -0.249 3.213 1.00 0.00 H new ATOM 0 HA ASP A 172 1.974 -2.850 4.416 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.612 -1.730 2.291 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.899 -2.581 1.459 1.00 0.00 H new ATOM 312 N ALA A 173 4.679 -1.804 3.525 1.00 0.00 N ATOM 313 CA ALA A 173 6.074 -2.092 3.226 1.00 0.00 C ATOM 314 C ALA A 173 6.571 -3.193 4.154 1.00 0.00 C ATOM 315 O ALA A 173 6.963 -4.272 3.709 1.00 0.00 O ATOM 316 CB ALA A 173 6.920 -0.836 3.384 1.00 0.00 C ATOM 0 H ALA A 173 4.523 -0.920 4.009 1.00 0.00 H new ATOM 0 HA ALA A 173 6.160 -2.429 2.193 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.961 -1.067 3.157 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.562 -0.067 2.699 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.844 -0.473 4.409 1.00 0.00 H new ATOM 322 N GLY A 174 6.501 -2.921 5.451 1.00 0.00 N ATOM 323 CA GLY A 174 6.891 -3.893 6.449 1.00 0.00 C ATOM 324 C GLY A 174 5.685 -4.343 7.255 1.00 0.00 C ATOM 325 O GLY A 174 5.792 -5.208 8.124 1.00 0.00 O ATOM 0 H GLY A 174 6.176 -2.032 5.831 1.00 0.00 H new ATOM 0 HA2 GLY A 174 7.354 -4.753 5.966 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.639 -3.460 7.114 1.00 0.00 H new ATOM 329 N TYR A 175 4.531 -3.736 6.953 1.00 0.00 N ATOM 330 CA TYR A 175 3.274 -4.039 7.626 1.00 0.00 C ATOM 331 C TYR A 175 3.307 -3.563 9.074 1.00 0.00 C ATOM 332 O TYR A 175 2.518 -2.708 9.476 1.00 0.00 O ATOM 333 CB TYR A 175 2.979 -5.541 7.570 1.00 0.00 C ATOM 334 CG TYR A 175 2.138 -5.949 6.382 1.00 0.00 C ATOM 335 CD1 TYR A 175 2.640 -5.865 5.089 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.842 -6.421 6.552 1.00 0.00 C ATOM 337 CE1 TYR A 175 1.874 -6.237 3.999 1.00 0.00 C ATOM 338 CE2 TYR A 175 0.071 -6.797 5.468 1.00 0.00 C ATOM 339 CZ TYR A 175 0.592 -6.703 4.194 1.00 0.00 C ATOM 340 OH TYR A 175 -0.175 -7.075 3.114 1.00 0.00 O ATOM 0 H TYR A 175 4.448 -3.019 6.232 1.00 0.00 H new ATOM 0 HA TYR A 175 2.477 -3.508 7.105 1.00 0.00 H new ATOM 0 HB2 TYR A 175 3.922 -6.087 7.542 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.467 -5.837 8.486 1.00 0.00 H new ATOM 0 HD1 TYR A 175 3.645 -5.503 4.932 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.430 -6.495 7.548 1.00 0.00 H new ATOM 0 HE1 TYR A 175 2.279 -6.163 3.000 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -0.934 -7.163 5.618 1.00 0.00 H new ATOM 0 HH TYR A 175 -0.101 -6.396 2.411 1.00 0.00 H new ATOM 350 N PHE A 176 4.230 -4.118 9.847 1.00 0.00 N ATOM 351 CA PHE A 176 4.378 -3.750 11.252 1.00 0.00 C ATOM 352 C PHE A 176 5.624 -2.892 11.469 1.00 0.00 C ATOM 353 O PHE A 176 5.841 -2.368 12.561 1.00 0.00 O ATOM 354 CB PHE A 176 4.456 -5.006 12.122 1.00 0.00 C ATOM 355 CG PHE A 176 3.757 -4.866 13.444 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.430 -4.373 14.549 1.00 0.00 C ATOM 357 CD2 PHE A 176 2.426 -5.230 13.581 1.00 0.00 C ATOM 358 CE1 PHE A 176 3.789 -4.246 15.768 1.00 0.00 C ATOM 359 CE2 PHE A 176 1.781 -5.106 14.796 1.00 0.00 C ATOM 360 CZ PHE A 176 2.463 -4.613 15.891 1.00 0.00 C ATOM 0 H PHE A 176 4.890 -4.826 9.526 1.00 0.00 H new ATOM 0 HA PHE A 176 3.504 -3.165 11.540 1.00 0.00 H new ATOM 0 HB2 PHE A 176 4.020 -5.843 11.577 1.00 0.00 H new ATOM 0 HB3 PHE A 176 5.503 -5.251 12.298 1.00 0.00 H new ATOM 0 HD1 PHE A 176 5.467 -4.084 14.458 1.00 0.00 H new ATOM 0 HD2 PHE A 176 1.887 -5.615 12.728 1.00 0.00 H new ATOM 0 HE1 PHE A 176 4.325 -3.860 16.623 1.00 0.00 H new ATOM 0 HE2 PHE A 176 0.744 -5.394 14.890 1.00 0.00 H new ATOM 0 HZ PHE A 176 1.960 -4.515 16.842 1.00 0.00 H new ATOM 370 N LEU A 177 6.445 -2.759 10.428 1.00 0.00 N ATOM 371 CA LEU A 177 7.672 -1.973 10.518 1.00 0.00 C ATOM 372 C LEU A 177 7.403 -0.477 10.345 1.00 0.00 C ATOM 373 O LEU A 177 7.912 0.340 11.113 1.00 0.00 O ATOM 374 CB LEU A 177 8.688 -2.450 9.478 1.00 0.00 C ATOM 375 CG LEU A 177 8.738 -3.965 9.267 1.00 0.00 C ATOM 376 CD1 LEU A 177 9.803 -4.328 8.245 1.00 0.00 C ATOM 377 CD2 LEU A 177 9.002 -4.676 10.587 1.00 0.00 C ATOM 0 H LEU A 177 6.282 -3.185 9.515 1.00 0.00 H new ATOM 0 HA LEU A 177 8.084 -2.122 11.516 1.00 0.00 H new ATOM 0 HB2 LEU A 177 8.460 -1.973 8.525 1.00 0.00 H new ATOM 0 HB3 LEU A 177 9.679 -2.107 9.777 1.00 0.00 H new ATOM 0 HG LEU A 177 7.771 -4.292 8.885 1.00 0.00 H new ATOM 0 HD11 LEU A 177 9.823 -5.409 8.109 1.00 0.00 H new ATOM 0 HD12 LEU A 177 9.574 -3.847 7.294 1.00 0.00 H new ATOM 0 HD13 LEU A 177 10.777 -3.989 8.598 1.00 0.00 H new ATOM 0 HD21 LEU A 177 9.035 -5.753 10.420 1.00 0.00 H new ATOM 0 HD22 LEU A 177 9.956 -4.343 10.995 1.00 0.00 H new ATOM 0 HD23 LEU A 177 8.204 -4.442 11.292 1.00 0.00 H new ATOM 389 N PRO A 178 6.611 -0.090 9.330 1.00 0.00 N ATOM 390 CA PRO A 178 6.293 1.306 9.057 1.00 0.00 C ATOM 391 C PRO A 178 5.037 1.780 9.781 1.00 0.00 C ATOM 392 O PRO A 178 4.408 2.757 9.371 1.00 0.00 O ATOM 393 CB PRO A 178 6.066 1.321 7.540 1.00 0.00 C ATOM 394 CG PRO A 178 5.942 -0.114 7.112 1.00 0.00 C ATOM 395 CD PRO A 178 5.969 -0.965 8.353 1.00 0.00 C ATOM 0 HA PRO A 178 7.083 1.974 9.400 1.00 0.00 H new ATOM 0 HB2 PRO A 178 5.165 1.880 7.288 1.00 0.00 H new ATOM 0 HB3 PRO A 178 6.896 1.808 7.028 1.00 0.00 H new ATOM 0 HG2 PRO A 178 5.014 -0.270 6.561 1.00 0.00 H new ATOM 0 HG3 PRO A 178 6.759 -0.386 6.444 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.966 -1.255 8.667 1.00 0.00 H new ATOM 0 HD3 PRO A 178 6.534 -1.885 8.201 1.00 0.00 H new ATOM 403 N LEU A 179 4.671 1.091 10.857 1.00 0.00 N ATOM 404 CA LEU A 179 3.488 1.457 11.627 1.00 0.00 C ATOM 405 C LEU A 179 3.621 2.873 12.175 1.00 0.00 C ATOM 406 O LEU A 179 2.749 3.717 11.964 1.00 0.00 O ATOM 407 CB LEU A 179 3.275 0.472 12.776 1.00 0.00 C ATOM 408 CG LEU A 179 1.950 0.630 13.525 1.00 0.00 C ATOM 409 CD1 LEU A 179 0.778 0.491 12.566 1.00 0.00 C ATOM 410 CD2 LEU A 179 1.849 -0.393 14.645 1.00 0.00 C ATOM 0 H LEU A 179 5.175 0.279 11.214 1.00 0.00 H new ATOM 0 HA LEU A 179 2.624 1.419 10.963 1.00 0.00 H new ATOM 0 HB2 LEU A 179 3.333 -0.542 12.381 1.00 0.00 H new ATOM 0 HB3 LEU A 179 4.093 0.584 13.487 1.00 0.00 H new ATOM 0 HG LEU A 179 1.917 1.627 13.965 1.00 0.00 H new ATOM 0 HD11 LEU A 179 -0.157 0.606 13.115 1.00 0.00 H new ATOM 0 HD12 LEU A 179 0.844 1.260 11.797 1.00 0.00 H new ATOM 0 HD13 LEU A 179 0.805 -0.493 12.098 1.00 0.00 H new ATOM 0 HD21 LEU A 179 0.901 -0.267 15.168 1.00 0.00 H new ATOM 0 HD22 LEU A 179 1.902 -1.398 14.226 1.00 0.00 H new ATOM 0 HD23 LEU A 179 2.672 -0.248 15.345 1.00 0.00 H new ATOM 422 N ARG A 180 4.720 3.124 12.878 1.00 0.00 N ATOM 423 CA ARG A 180 4.974 4.436 13.460 1.00 0.00 C ATOM 424 C ARG A 180 5.703 5.341 12.469 1.00 0.00 C ATOM 425 O ARG A 180 6.652 6.038 12.833 1.00 0.00 O ATOM 426 CB ARG A 180 5.797 4.293 14.742 1.00 0.00 C ATOM 427 CG ARG A 180 4.979 3.838 15.939 1.00 0.00 C ATOM 428 CD ARG A 180 3.792 4.755 16.184 1.00 0.00 C ATOM 429 NE ARG A 180 2.595 4.300 15.482 1.00 0.00 N ATOM 430 CZ ARG A 180 1.386 4.827 15.660 1.00 0.00 C ATOM 431 NH1 ARG A 180 1.210 5.826 16.515 1.00 0.00 N ATOM 432 NH2 ARG A 180 0.349 4.353 14.983 1.00 0.00 N ATOM 0 H ARG A 180 5.450 2.435 13.059 1.00 0.00 H new ATOM 0 HA ARG A 180 4.014 4.894 13.700 1.00 0.00 H new ATOM 0 HB2 ARG A 180 6.602 3.579 14.570 1.00 0.00 H new ATOM 0 HB3 ARG A 180 6.264 5.250 14.974 1.00 0.00 H new ATOM 0 HG2 ARG A 180 4.626 2.820 15.774 1.00 0.00 H new ATOM 0 HG3 ARG A 180 5.612 3.816 16.826 1.00 0.00 H new ATOM 0 HD2 ARG A 180 3.588 4.806 17.253 1.00 0.00 H new ATOM 0 HD3 ARG A 180 4.041 5.765 15.859 1.00 0.00 H new ATOM 0 HE ARG A 180 2.691 3.533 14.816 1.00 0.00 H new ATOM 0 HH11 ARG A 180 2.003 6.194 17.040 1.00 0.00 H new ATOM 0 HH12 ARG A 180 0.281 6.226 16.648 1.00 0.00 H new ATOM 0 HH21 ARG A 180 0.478 3.584 14.325 1.00 0.00 H new ATOM 0 HH22 ARG A 180 -0.577 4.757 15.120 1.00 0.00 H new HETATM 446 N HSL A 181 5.224 5.313 11.172 1.00 0.00 N HETATM 447 CA HSL A 181 5.806 6.114 10.116 1.00 0.00 C HETATM 448 C HSL A 181 4.814 7.109 9.530 1.00 0.00 C HETATM 449 O HSL A 181 4.413 8.130 10.039 1.00 0.00 O HETATM 450 CB HSL A 181 6.245 5.313 8.901 1.00 0.00 C HETATM 451 CG HSL A 181 5.049 5.464 7.972 1.00 0.00 C HETATM 452 OD HSL A 181 4.430 6.676 8.318 1.00 0.00 O HETATM 0 HG3 HSL A 181 5.366 5.473 6.929 1.00 0.00 H new HETATM 0 HG2 HSL A 181 4.359 4.628 8.088 1.00 0.00 H new HETATM 0 HB3 HSL A 181 7.158 5.711 8.458 1.00 0.00 H new HETATM 0 HB2 HSL A 181 6.440 4.270 9.149 1.00 0.00 H new HETATM 0 HA HSL A 181 6.651 6.585 10.618 1.00 0.00 H new TER 459 HSL A 181