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= -3.24 K(o=-3.2,f=-15!) USER MOD Single : A 158 SER OG : rot 140:sc= -0.521 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 -1.934 -8.386 -2.792 1.00 0.00 N ATOM 2 CA PHE A 155 -2.801 -7.596 -1.877 1.00 0.00 C ATOM 3 C PHE A 155 -4.136 -8.296 -1.637 1.00 0.00 C ATOM 4 O PHE A 155 -4.800 -8.729 -2.579 1.00 0.00 O ATOM 5 CB PHE A 155 -3.031 -6.208 -2.490 1.00 0.00 C ATOM 6 CG PHE A 155 -3.968 -6.210 -3.666 1.00 0.00 C ATOM 7 CD1 PHE A 155 -3.682 -6.956 -4.799 1.00 0.00 C ATOM 8 CD2 PHE A 155 -5.136 -5.463 -3.638 1.00 0.00 C ATOM 9 CE1 PHE A 155 -4.544 -6.956 -5.881 1.00 0.00 C ATOM 10 CE2 PHE A 155 -6.001 -5.460 -4.715 1.00 0.00 C ATOM 11 CZ PHE A 155 -5.704 -6.208 -5.838 1.00 0.00 C ATOM 0 HA PHE A 155 -2.304 -7.500 -0.912 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -3.428 -5.544 -1.722 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -2.072 -5.796 -2.803 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -2.777 -7.543 -4.837 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -5.372 -4.876 -2.763 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -4.310 -7.540 -6.759 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -6.908 -4.874 -4.679 1.00 0.00 H new ATOM 0 HZ PHE A 155 -6.378 -6.208 -6.681 1.00 0.00 H new ATOM 23 N LEU A 156 -4.526 -8.399 -0.370 1.00 0.00 N ATOM 24 CA LEU A 156 -5.782 -9.040 -0.007 1.00 0.00 C ATOM 25 C LEU A 156 -6.160 -8.734 1.440 1.00 0.00 C ATOM 26 O LEU A 156 -7.329 -8.508 1.750 1.00 0.00 O ATOM 27 CB LEU A 156 -5.687 -10.553 -0.220 1.00 0.00 C ATOM 28 CG LEU A 156 -4.795 -11.301 0.773 1.00 0.00 C ATOM 29 CD1 LEU A 156 -5.602 -11.761 1.978 1.00 0.00 C ATOM 30 CD2 LEU A 156 -4.127 -12.489 0.096 1.00 0.00 C ATOM 0 H LEU A 156 -3.989 -8.046 0.422 1.00 0.00 H new ATOM 0 HA LEU A 156 -6.563 -8.639 -0.653 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -6.691 -10.974 -0.169 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -5.315 -10.738 -1.228 1.00 0.00 H new ATOM 0 HG LEU A 156 -4.020 -10.618 1.120 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -4.950 -12.291 2.672 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -6.036 -10.895 2.477 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -6.399 -12.428 1.649 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -3.496 -13.010 0.816 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -4.890 -13.171 -0.278 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -3.515 -12.138 -0.735 1.00 0.00 H new ATOM 42 N GLN A 157 -5.163 -8.722 2.321 1.00 0.00 N ATOM 43 CA GLN A 157 -5.395 -8.433 3.731 1.00 0.00 C ATOM 44 C GLN A 157 -5.709 -6.957 3.935 1.00 0.00 C ATOM 45 O GLN A 157 -6.193 -6.555 4.993 1.00 0.00 O ATOM 46 CB GLN A 157 -4.177 -8.832 4.577 1.00 0.00 C ATOM 47 CG GLN A 157 -2.834 -8.577 3.904 1.00 0.00 C ATOM 48 CD GLN A 157 -2.742 -7.202 3.267 1.00 0.00 C ATOM 49 OE1 GLN A 157 -3.170 -7.002 2.130 1.00 0.00 O ATOM 50 NE2 GLN A 157 -2.175 -6.249 3.997 1.00 0.00 N ATOM 0 H GLN A 157 -4.189 -8.909 2.083 1.00 0.00 H new ATOM 0 HA GLN A 157 -6.253 -9.021 4.056 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -4.208 -8.284 5.518 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -4.252 -9.891 4.823 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -2.038 -8.684 4.641 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -2.666 -9.337 3.141 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -1.834 -6.460 4.935 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -2.080 -5.306 3.620 1.00 0.00 H new ATOM 59 N SER A 158 -5.432 -6.152 2.913 1.00 0.00 N ATOM 60 CA SER A 158 -5.687 -4.723 2.981 1.00 0.00 C ATOM 61 C SER A 158 -7.172 -4.409 2.793 1.00 0.00 C ATOM 62 O SER A 158 -7.567 -3.244 2.786 1.00 0.00 O ATOM 63 CB SER A 158 -4.861 -3.986 1.924 1.00 0.00 C ATOM 64 OG SER A 158 -4.552 -2.669 2.346 1.00 0.00 O ATOM 0 H SER A 158 -5.031 -6.468 2.030 1.00 0.00 H new ATOM 0 HA SER A 158 -5.392 -4.381 3.973 1.00 0.00 H new ATOM 0 HB2 SER A 158 -3.939 -4.535 1.730 1.00 0.00 H new ATOM 0 HB3 SER A 158 -5.414 -3.950 0.985 1.00 0.00 H new ATOM 0 HG SER A 158 -3.631 -2.452 2.092 1.00 0.00 H new ATOM 70 N ASP A 159 -7.992 -5.454 2.635 1.00 0.00 N ATOM 71 CA ASP A 159 -9.435 -5.295 2.440 1.00 0.00 C ATOM 72 C ASP A 159 -9.771 -4.948 0.987 1.00 0.00 C ATOM 73 O ASP A 159 -10.908 -5.124 0.552 1.00 0.00 O ATOM 74 CB ASP A 159 -9.996 -4.219 3.377 1.00 0.00 C ATOM 75 CG ASP A 159 -11.298 -4.642 4.027 1.00 0.00 C ATOM 76 OD1 ASP A 159 -12.036 -5.440 3.412 1.00 0.00 O ATOM 77 OD2 ASP A 159 -11.578 -4.177 5.152 1.00 0.00 O ATOM 0 H ASP A 159 -7.677 -6.424 2.639 1.00 0.00 H new ATOM 0 HA ASP A 159 -9.901 -6.251 2.679 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -9.262 -3.996 4.151 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -10.156 -3.299 2.815 1.00 0.00 H new ATOM 82 N VAL A 160 -8.776 -4.461 0.243 1.00 0.00 N ATOM 83 CA VAL A 160 -8.953 -4.094 -1.162 1.00 0.00 C ATOM 84 C VAL A 160 -9.482 -2.667 -1.302 1.00 0.00 C ATOM 85 O VAL A 160 -8.921 -1.868 -2.048 1.00 0.00 O ATOM 86 CB VAL A 160 -9.869 -5.099 -1.921 1.00 0.00 C ATOM 87 CG1 VAL A 160 -11.250 -4.519 -2.212 1.00 0.00 C ATOM 88 CG2 VAL A 160 -9.200 -5.549 -3.212 1.00 0.00 C ATOM 0 H VAL A 160 -7.831 -4.311 0.595 1.00 0.00 H new ATOM 0 HA VAL A 160 -7.967 -4.139 -1.624 1.00 0.00 H new ATOM 0 HB VAL A 160 -10.014 -5.961 -1.270 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -11.851 -5.258 -2.742 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -11.740 -4.258 -1.274 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -11.147 -3.626 -2.828 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -9.850 -6.251 -3.733 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -9.017 -4.683 -3.848 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -8.252 -6.035 -2.980 1.00 0.00 H new ATOM 98 N PHE A 161 -10.557 -2.352 -0.579 1.00 0.00 N ATOM 99 CA PHE A 161 -11.150 -1.018 -0.628 1.00 0.00 C ATOM 100 C PHE A 161 -10.223 0.007 0.015 1.00 0.00 C ATOM 101 O PHE A 161 -10.172 1.166 -0.398 1.00 0.00 O ATOM 102 CB PHE A 161 -12.505 -1.013 0.081 1.00 0.00 C ATOM 103 CG PHE A 161 -13.448 -2.071 -0.418 1.00 0.00 C ATOM 104 CD1 PHE A 161 -14.023 -1.970 -1.674 1.00 0.00 C ATOM 105 CD2 PHE A 161 -13.760 -3.167 0.372 1.00 0.00 C ATOM 106 CE1 PHE A 161 -14.890 -2.941 -2.134 1.00 0.00 C ATOM 107 CE2 PHE A 161 -14.628 -4.142 -0.083 1.00 0.00 C ATOM 108 CZ PHE A 161 -15.193 -4.029 -1.338 1.00 0.00 C ATOM 0 H PHE A 161 -11.033 -3.002 0.046 1.00 0.00 H new ATOM 0 HA PHE A 161 -11.296 -0.748 -1.674 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -12.347 -1.154 1.150 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -12.969 -0.035 -0.046 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -13.790 -1.122 -2.301 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -13.320 -3.260 1.354 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -15.331 -2.850 -3.116 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -14.864 -4.991 0.542 1.00 0.00 H new ATOM 0 HZ PHE A 161 -15.871 -4.790 -1.697 1.00 0.00 H new ATOM 118 N PHE A 162 -9.486 -0.438 1.022 1.00 0.00 N ATOM 119 CA PHE A 162 -8.544 0.415 1.733 1.00 0.00 C ATOM 120 C PHE A 162 -7.376 0.793 0.832 1.00 0.00 C ATOM 121 O PHE A 162 -7.133 1.970 0.562 1.00 0.00 O ATOM 122 CB PHE A 162 -8.027 -0.327 2.949 1.00 0.00 C ATOM 123 CG PHE A 162 -7.914 0.525 4.181 1.00 0.00 C ATOM 124 CD1 PHE A 162 -7.393 1.808 4.108 1.00 0.00 C ATOM 125 CD2 PHE A 162 -8.327 0.044 5.413 1.00 0.00 C ATOM 126 CE1 PHE A 162 -7.287 2.594 5.239 1.00 0.00 C ATOM 127 CE2 PHE A 162 -8.224 0.825 6.548 1.00 0.00 C ATOM 128 CZ PHE A 162 -7.702 2.102 6.461 1.00 0.00 C ATOM 0 H PHE A 162 -9.523 -1.397 1.369 1.00 0.00 H new ATOM 0 HA PHE A 162 -9.053 1.329 2.040 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -8.690 -1.166 3.159 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -7.047 -0.745 2.718 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -7.066 2.198 3.155 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -8.734 -0.953 5.487 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -6.880 3.592 5.168 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -8.551 0.438 7.502 1.00 0.00 H new ATOM 0 HZ PHE A 162 -7.619 2.714 7.347 1.00 0.00 H new ATOM 138 N LEU A 163 -6.672 -0.228 0.352 1.00 0.00 N ATOM 139 CA LEU A 163 -5.542 -0.034 -0.546 1.00 0.00 C ATOM 140 C LEU A 163 -6.025 0.529 -1.879 1.00 0.00 C ATOM 141 O LEU A 163 -5.234 0.830 -2.773 1.00 0.00 O ATOM 142 CB LEU A 163 -4.839 -1.368 -0.781 1.00 0.00 C ATOM 143 CG LEU A 163 -3.437 -1.270 -1.381 1.00 0.00 C ATOM 144 CD1 LEU A 163 -2.382 -1.315 -0.287 1.00 0.00 C ATOM 145 CD2 LEU A 163 -3.207 -2.387 -2.389 1.00 0.00 C ATOM 0 H LEU A 163 -6.868 -1.204 0.573 1.00 0.00 H new ATOM 0 HA LEU A 163 -4.845 0.670 -0.092 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -4.773 -1.898 0.169 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -5.458 -1.975 -1.442 1.00 0.00 H new ATOM 0 HG LEU A 163 -3.353 -0.315 -1.900 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -1.391 -1.244 -0.734 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -2.532 -0.480 0.398 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -2.466 -2.253 0.261 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -2.203 -2.300 -2.805 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -3.312 -3.352 -1.893 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -3.941 -2.310 -3.191 1.00 0.00 H new ATOM 157 N PHE A 164 -7.341 0.643 -1.996 1.00 0.00 N ATOM 158 CA PHE A 164 -7.985 1.138 -3.196 1.00 0.00 C ATOM 159 C PHE A 164 -7.906 2.661 -3.291 1.00 0.00 C ATOM 160 O PHE A 164 -7.640 3.209 -4.361 1.00 0.00 O ATOM 161 CB PHE A 164 -9.444 0.689 -3.177 1.00 0.00 C ATOM 162 CG PHE A 164 -9.844 -0.100 -4.392 1.00 0.00 C ATOM 163 CD1 PHE A 164 -9.559 0.372 -5.663 1.00 0.00 C ATOM 164 CD2 PHE A 164 -10.503 -1.313 -4.264 1.00 0.00 C ATOM 165 CE1 PHE A 164 -9.923 -0.350 -6.785 1.00 0.00 C ATOM 166 CE2 PHE A 164 -10.870 -2.040 -5.382 1.00 0.00 C ATOM 167 CZ PHE A 164 -10.579 -1.558 -6.643 1.00 0.00 C ATOM 0 H PHE A 164 -7.993 0.392 -1.253 1.00 0.00 H new ATOM 0 HA PHE A 164 -7.470 0.734 -4.068 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -9.618 0.084 -2.287 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -10.085 1.567 -3.096 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -9.046 1.315 -5.779 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -10.732 -1.695 -3.280 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -9.695 0.029 -7.770 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -11.383 -2.983 -5.269 1.00 0.00 H new ATOM 0 HZ PHE A 164 -10.864 -2.125 -7.517 1.00 0.00 H new ATOM 177 N LEU A 165 -8.139 3.340 -2.171 1.00 0.00 N ATOM 178 CA LEU A 165 -8.091 4.800 -2.146 1.00 0.00 C ATOM 179 C LEU A 165 -6.686 5.302 -2.425 1.00 0.00 C ATOM 180 O LEU A 165 -6.476 6.166 -3.275 1.00 0.00 O ATOM 181 CB LEU A 165 -8.541 5.342 -0.787 1.00 0.00 C ATOM 182 CG LEU A 165 -9.662 4.551 -0.101 1.00 0.00 C ATOM 183 CD1 LEU A 165 -9.194 4.010 1.241 1.00 0.00 C ATOM 184 CD2 LEU A 165 -10.897 5.423 0.079 1.00 0.00 C ATOM 0 H LEU A 165 -8.361 2.907 -1.275 1.00 0.00 H new ATOM 0 HA LEU A 165 -8.768 5.156 -2.923 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -7.678 5.368 -0.122 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -8.874 6.372 -0.918 1.00 0.00 H new ATOM 0 HG LEU A 165 -9.924 3.707 -0.739 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -10.004 3.452 1.711 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -8.340 3.350 1.089 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -8.903 4.839 1.886 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -11.682 4.846 0.567 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -10.646 6.287 0.694 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -11.248 5.762 -0.896 1.00 0.00 H new ATOM 196 N LEU A 166 -5.731 4.768 -1.679 1.00 0.00 N ATOM 197 CA LEU A 166 -4.344 5.169 -1.813 1.00 0.00 C ATOM 198 C LEU A 166 -3.423 4.096 -1.230 1.00 0.00 C ATOM 199 O LEU A 166 -3.321 3.954 -0.012 1.00 0.00 O ATOM 200 CB LEU A 166 -4.147 6.507 -1.097 1.00 0.00 C ATOM 201 CG LEU A 166 -2.744 6.766 -0.543 1.00 0.00 C ATOM 202 CD1 LEU A 166 -1.703 6.629 -1.644 1.00 0.00 C ATOM 203 CD2 LEU A 166 -2.670 8.146 0.094 1.00 0.00 C ATOM 0 H LEU A 166 -5.895 4.052 -0.971 1.00 0.00 H new ATOM 0 HA LEU A 166 -4.091 5.285 -2.867 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -4.397 7.309 -1.791 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -4.859 6.565 -0.273 1.00 0.00 H new ATOM 0 HG LEU A 166 -2.533 6.021 0.224 1.00 0.00 H new ATOM 0 HD11 LEU A 166 -0.711 6.816 -1.232 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -1.740 5.621 -2.056 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -1.911 7.352 -2.433 1.00 0.00 H new ATOM 0 HD21 LEU A 166 -1.666 8.314 0.483 1.00 0.00 H new ATOM 0 HD22 LEU A 166 -2.901 8.905 -0.654 1.00 0.00 H new ATOM 0 HD23 LEU A 166 -3.390 8.209 0.910 1.00 0.00 H new ATOM 215 N PRO A 167 -2.749 3.316 -2.093 1.00 0.00 N ATOM 216 CA PRO A 167 -1.851 2.248 -1.647 1.00 0.00 C ATOM 217 C PRO A 167 -0.590 2.769 -0.961 1.00 0.00 C ATOM 218 O PRO A 167 0.260 3.393 -1.596 1.00 0.00 O ATOM 219 CB PRO A 167 -1.480 1.522 -2.939 1.00 0.00 C ATOM 220 CG PRO A 167 -1.675 2.533 -4.015 1.00 0.00 C ATOM 221 CD PRO A 167 -2.818 3.401 -3.564 1.00 0.00 C ATOM 0 HA PRO A 167 -2.335 1.616 -0.902 1.00 0.00 H new ATOM 0 HB2 PRO A 167 -0.450 1.168 -2.911 1.00 0.00 H new ATOM 0 HB3 PRO A 167 -2.113 0.649 -3.098 1.00 0.00 H new ATOM 0 HG2 PRO A 167 -0.771 3.124 -4.164 1.00 0.00 H new ATOM 0 HG3 PRO A 167 -1.902 2.052 -4.966 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -2.706 4.427 -3.913 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -3.773 3.038 -3.944 1.00 0.00 H new ATOM 229 N PRO A 168 -0.444 2.497 0.345 1.00 0.00 N ATOM 230 CA PRO A 168 0.721 2.912 1.118 1.00 0.00 C ATOM 231 C PRO A 168 1.875 1.937 0.934 1.00 0.00 C ATOM 232 O PRO A 168 1.975 0.941 1.646 1.00 0.00 O ATOM 233 CB PRO A 168 0.205 2.862 2.550 1.00 0.00 C ATOM 234 CG PRO A 168 -0.768 1.734 2.538 1.00 0.00 C ATOM 235 CD PRO A 168 -1.399 1.737 1.170 1.00 0.00 C ATOM 0 HA PRO A 168 1.107 3.888 0.823 1.00 0.00 H new ATOM 0 HB2 PRO A 168 1.013 2.686 3.260 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -0.272 3.799 2.836 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -0.267 0.786 2.733 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -1.522 1.862 3.315 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -1.538 0.724 0.791 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -2.381 2.210 1.183 1.00 0.00 H new ATOM 243 N ILE A 169 2.731 2.223 -0.036 1.00 0.00 N ATOM 244 CA ILE A 169 3.867 1.355 -0.339 1.00 0.00 C ATOM 245 C ILE A 169 4.744 1.134 0.882 1.00 0.00 C ATOM 246 O ILE A 169 5.370 0.089 1.024 1.00 0.00 O ATOM 247 CB ILE A 169 4.741 1.950 -1.455 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.913 3.452 -1.240 1.00 0.00 C ATOM 249 CG2 ILE A 169 4.134 1.665 -2.821 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.217 3.997 -1.779 1.00 0.00 C ATOM 0 H ILE A 169 2.663 3.050 -0.629 1.00 0.00 H new ATOM 0 HA ILE A 169 3.447 0.403 -0.664 1.00 0.00 H new ATOM 0 HB ILE A 169 5.724 1.480 -1.419 1.00 0.00 H new ATOM 0 HG12 ILE A 169 4.085 3.976 -1.718 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.853 3.667 -0.173 1.00 0.00 H new ATOM 0 HG21 ILE A 169 4.767 2.094 -3.597 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.059 0.588 -2.968 1.00 0.00 H new ATOM 0 HG23 ILE A 169 3.140 2.109 -2.877 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.269 5.069 -1.590 1.00 0.00 H new ATOM 0 HD12 ILE A 169 7.051 3.501 -1.284 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.272 3.814 -2.852 1.00 0.00 H new ATOM 262 N ILE A 170 4.775 2.120 1.758 1.00 0.00 N ATOM 263 CA ILE A 170 5.561 2.045 2.981 1.00 0.00 C ATOM 264 C ILE A 170 4.859 1.175 4.019 1.00 0.00 C ATOM 265 O ILE A 170 5.463 0.276 4.602 1.00 0.00 O ATOM 266 CB ILE A 170 5.811 3.449 3.572 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.571 4.320 2.570 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.576 3.353 4.886 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.705 5.365 1.901 1.00 0.00 C ATOM 0 H ILE A 170 4.260 2.993 1.646 1.00 0.00 H new ATOM 0 HA ILE A 170 6.521 1.597 2.725 1.00 0.00 H new ATOM 0 HB ILE A 170 4.846 3.914 3.774 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.395 4.816 3.083 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.011 3.680 1.805 1.00 0.00 H new ATOM 0 HG21 ILE A 170 6.741 4.354 5.285 1.00 0.00 H new ATOM 0 HG22 ILE A 170 5.998 2.768 5.602 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.537 2.868 4.713 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.309 5.946 1.204 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.896 4.875 1.359 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.285 6.028 2.657 1.00 0.00 H new ATOM 281 N LEU A 171 3.574 1.445 4.237 1.00 0.00 N ATOM 282 CA LEU A 171 2.788 0.681 5.197 1.00 0.00 C ATOM 283 C LEU A 171 2.584 -0.746 4.699 1.00 0.00 C ATOM 284 O LEU A 171 2.915 -1.708 5.389 1.00 0.00 O ATOM 285 CB LEU A 171 1.434 1.353 5.438 1.00 0.00 C ATOM 286 CG LEU A 171 1.505 2.843 5.777 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.119 3.387 6.088 1.00 0.00 C ATOM 288 CD2 LEU A 171 2.448 3.077 6.949 1.00 0.00 C ATOM 0 H LEU A 171 3.058 2.186 3.762 1.00 0.00 H new ATOM 0 HA LEU A 171 3.334 0.649 6.140 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.819 1.227 4.547 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.927 0.834 6.252 1.00 0.00 H new ATOM 0 HG LEU A 171 1.895 3.376 4.910 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.190 4.448 6.327 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.528 3.253 5.221 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -0.300 2.851 6.940 1.00 0.00 H new ATOM 0 HD21 LEU A 171 2.487 4.142 7.177 1.00 0.00 H new ATOM 0 HD22 LEU A 171 2.087 2.532 7.821 1.00 0.00 H new ATOM 0 HD23 LEU A 171 3.446 2.725 6.689 1.00 0.00 H new ATOM 300 N ASP A 172 2.046 -0.874 3.491 1.00 0.00 N ATOM 301 CA ASP A 172 1.811 -2.185 2.897 1.00 0.00 C ATOM 302 C ASP A 172 3.114 -2.849 2.478 1.00 0.00 C ATOM 303 O ASP A 172 3.104 -3.969 1.966 1.00 0.00 O ATOM 304 CB ASP A 172 0.879 -2.092 1.685 1.00 0.00 C ATOM 305 CG ASP A 172 1.475 -1.310 0.531 1.00 0.00 C ATOM 306 OD1 ASP A 172 2.639 -1.577 0.166 1.00 0.00 O ATOM 307 OD2 ASP A 172 0.773 -0.432 -0.014 1.00 0.00 O ATOM 0 H ASP A 172 1.765 -0.088 2.905 1.00 0.00 H new ATOM 0 HA ASP A 172 1.334 -2.794 3.665 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.634 -3.098 1.345 1.00 0.00 H new ATOM 0 HB3 ASP A 172 -0.056 -1.622 1.989 1.00 0.00 H new ATOM 312 N ALA A 173 4.239 -2.171 2.694 1.00 0.00 N ATOM 313 CA ALA A 173 5.516 -2.742 2.324 1.00 0.00 C ATOM 314 C ALA A 173 5.832 -3.895 3.265 1.00 0.00 C ATOM 315 O ALA A 173 6.044 -5.031 2.841 1.00 0.00 O ATOM 316 CB ALA A 173 6.620 -1.696 2.381 1.00 0.00 C ATOM 0 H ALA A 173 4.286 -1.243 3.116 1.00 0.00 H new ATOM 0 HA ALA A 173 5.459 -3.107 1.298 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.569 -2.152 2.098 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.388 -0.884 1.691 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.695 -1.301 3.394 1.00 0.00 H new ATOM 322 N GLY A 174 5.828 -3.581 4.553 1.00 0.00 N ATOM 323 CA GLY A 174 6.079 -4.573 5.577 1.00 0.00 C ATOM 324 C GLY A 174 4.967 -4.599 6.614 1.00 0.00 C ATOM 325 O GLY A 174 4.769 -5.603 7.299 1.00 0.00 O ATOM 0 H GLY A 174 5.652 -2.642 4.910 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.172 -5.557 5.117 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.029 -4.359 6.067 1.00 0.00 H new ATOM 329 N TYR A 175 4.240 -3.483 6.728 1.00 0.00 N ATOM 330 CA TYR A 175 3.138 -3.353 7.682 1.00 0.00 C ATOM 331 C TYR A 175 3.650 -3.131 9.106 1.00 0.00 C ATOM 332 O TYR A 175 2.994 -2.472 9.911 1.00 0.00 O ATOM 333 CB TYR A 175 2.229 -4.585 7.635 1.00 0.00 C ATOM 334 CG TYR A 175 0.755 -4.241 7.616 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.189 -3.474 8.626 1.00 0.00 C ATOM 336 CD2 TYR A 175 -0.068 -4.680 6.586 1.00 0.00 C ATOM 337 CE1 TYR A 175 -1.156 -3.155 8.611 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.413 -4.364 6.565 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.952 -3.602 7.578 1.00 0.00 C ATOM 340 OH TYR A 175 -3.291 -3.286 7.559 1.00 0.00 O ATOM 0 H TYR A 175 4.399 -2.649 6.163 1.00 0.00 H new ATOM 0 HA TYR A 175 2.559 -2.477 7.391 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.470 -5.172 6.748 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.437 -5.215 8.500 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.810 -3.121 9.436 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.350 -5.278 5.789 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.581 -2.559 9.405 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -2.039 -4.713 5.757 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.708 -3.677 6.763 1.00 0.00 H new ATOM 350 N PHE A 176 4.825 -3.677 9.412 1.00 0.00 N ATOM 351 CA PHE A 176 5.417 -3.529 10.734 1.00 0.00 C ATOM 352 C PHE A 176 6.444 -2.395 10.751 1.00 0.00 C ATOM 353 O PHE A 176 6.940 -2.013 11.810 1.00 0.00 O ATOM 354 CB PHE A 176 6.079 -4.841 11.166 1.00 0.00 C ATOM 355 CG PHE A 176 5.650 -5.311 12.527 1.00 0.00 C ATOM 356 CD1 PHE A 176 5.581 -4.426 13.591 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.314 -6.638 12.741 1.00 0.00 C ATOM 358 CE1 PHE A 176 5.186 -4.856 14.844 1.00 0.00 C ATOM 359 CE2 PHE A 176 4.918 -7.075 13.992 1.00 0.00 C ATOM 360 CZ PHE A 176 4.855 -6.182 15.045 1.00 0.00 C ATOM 0 H PHE A 176 5.384 -4.226 8.759 1.00 0.00 H new ATOM 0 HA PHE A 176 4.621 -3.281 11.436 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.846 -5.614 10.434 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.161 -4.712 11.160 1.00 0.00 H new ATOM 0 HD1 PHE A 176 5.839 -3.388 13.440 1.00 0.00 H new ATOM 0 HD2 PHE A 176 5.362 -7.339 11.921 1.00 0.00 H new ATOM 0 HE1 PHE A 176 5.136 -4.156 15.665 1.00 0.00 H new ATOM 0 HE2 PHE A 176 4.659 -8.112 14.146 1.00 0.00 H new ATOM 0 HZ PHE A 176 4.547 -6.520 16.023 1.00 0.00 H new ATOM 370 N LEU A 177 6.759 -1.861 9.571 1.00 0.00 N ATOM 371 CA LEU A 177 7.727 -0.772 9.456 1.00 0.00 C ATOM 372 C LEU A 177 7.359 0.400 10.366 1.00 0.00 C ATOM 373 O LEU A 177 8.222 0.952 11.046 1.00 0.00 O ATOM 374 CB LEU A 177 7.827 -0.291 8.006 1.00 0.00 C ATOM 375 CG LEU A 177 8.034 -1.394 6.966 1.00 0.00 C ATOM 376 CD1 LEU A 177 8.165 -0.794 5.575 1.00 0.00 C ATOM 377 CD2 LEU A 177 9.264 -2.222 7.308 1.00 0.00 C ATOM 0 H LEU A 177 6.359 -2.164 8.683 1.00 0.00 H new ATOM 0 HA LEU A 177 8.695 -1.160 9.772 1.00 0.00 H new ATOM 0 HB2 LEU A 177 6.917 0.254 7.757 1.00 0.00 H new ATOM 0 HB3 LEU A 177 8.653 0.417 7.931 1.00 0.00 H new ATOM 0 HG LEU A 177 7.163 -2.049 6.978 1.00 0.00 H new ATOM 0 HD11 LEU A 177 8.312 -1.592 4.847 1.00 0.00 H new ATOM 0 HD12 LEU A 177 7.258 -0.242 5.330 1.00 0.00 H new ATOM 0 HD13 LEU A 177 9.020 -0.118 5.549 1.00 0.00 H new ATOM 0 HD21 LEU A 177 9.397 -3.002 6.559 1.00 0.00 H new ATOM 0 HD22 LEU A 177 10.144 -1.578 7.322 1.00 0.00 H new ATOM 0 HD23 LEU A 177 9.134 -2.679 8.289 1.00 0.00 H new ATOM 389 N PRO A 178 6.071 0.803 10.390 1.00 0.00 N ATOM 390 CA PRO A 178 5.609 1.919 11.225 1.00 0.00 C ATOM 391 C PRO A 178 6.100 1.816 12.667 1.00 0.00 C ATOM 392 O PRO A 178 5.413 1.271 13.532 1.00 0.00 O ATOM 393 CB PRO A 178 4.088 1.793 11.169 1.00 0.00 C ATOM 394 CG PRO A 178 3.815 1.148 9.856 1.00 0.00 C ATOM 395 CD PRO A 178 4.965 0.209 9.609 1.00 0.00 C ATOM 0 HA PRO A 178 5.988 2.877 10.868 1.00 0.00 H new ATOM 0 HB2 PRO A 178 3.709 1.190 11.994 1.00 0.00 H new ATOM 0 HB3 PRO A 178 3.606 2.768 11.240 1.00 0.00 H new ATOM 0 HG2 PRO A 178 2.868 0.609 9.875 1.00 0.00 H new ATOM 0 HG3 PRO A 178 3.742 1.892 9.063 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.736 -0.803 9.944 1.00 0.00 H new ATOM 0 HD3 PRO A 178 5.211 0.146 8.549 1.00 0.00 H new ATOM 403 N LEU A 179 7.288 2.350 12.913 1.00 0.00 N ATOM 404 CA LEU A 179 7.884 2.336 14.241 1.00 0.00 C ATOM 405 C LEU A 179 8.540 3.675 14.523 1.00 0.00 C ATOM 406 O LEU A 179 8.205 4.359 15.490 1.00 0.00 O ATOM 407 CB LEU A 179 8.917 1.212 14.351 1.00 0.00 C ATOM 408 CG LEU A 179 8.335 -0.200 14.427 1.00 0.00 C ATOM 409 CD1 LEU A 179 9.368 -1.227 13.988 1.00 0.00 C ATOM 410 CD2 LEU A 179 7.849 -0.501 15.836 1.00 0.00 C ATOM 0 H LEU A 179 7.863 2.803 12.202 1.00 0.00 H new ATOM 0 HA LEU A 179 7.100 2.159 14.977 1.00 0.00 H new ATOM 0 HB2 LEU A 179 9.584 1.267 13.491 1.00 0.00 H new ATOM 0 HB3 LEU A 179 9.526 1.385 15.238 1.00 0.00 H new ATOM 0 HG LEU A 179 7.483 -0.258 13.750 1.00 0.00 H new ATOM 0 HD11 LEU A 179 8.936 -2.226 14.049 1.00 0.00 H new ATOM 0 HD12 LEU A 179 9.669 -1.024 12.960 1.00 0.00 H new ATOM 0 HD13 LEU A 179 10.239 -1.168 14.640 1.00 0.00 H new ATOM 0 HD21 LEU A 179 7.438 -1.510 15.871 1.00 0.00 H new ATOM 0 HD22 LEU A 179 8.684 -0.425 16.533 1.00 0.00 H new ATOM 0 HD23 LEU A 179 7.076 0.215 16.115 1.00 0.00 H new ATOM 422 N ARG A 180 9.479 4.041 13.660 1.00 0.00 N ATOM 423 CA ARG A 180 10.200 5.295 13.789 1.00 0.00 C ATOM 424 C ARG A 180 9.703 6.302 12.759 1.00 0.00 C ATOM 425 O ARG A 180 10.443 7.191 12.333 1.00 0.00 O ATOM 426 CB ARG A 180 11.704 5.047 13.630 1.00 0.00 C ATOM 427 CG ARG A 180 12.303 4.173 14.732 1.00 0.00 C ATOM 428 CD ARG A 180 11.767 2.744 14.678 1.00 0.00 C ATOM 429 NE ARG A 180 11.576 2.139 16.003 1.00 0.00 N ATOM 430 CZ ARG A 180 10.895 2.689 17.012 1.00 0.00 C ATOM 431 NH1 ARG A 180 10.285 3.857 16.872 1.00 0.00 N ATOM 432 NH2 ARG A 180 10.805 2.047 18.168 1.00 0.00 N ATOM 0 H ARG A 180 9.759 3.479 12.856 1.00 0.00 H new ATOM 0 HA ARG A 180 10.019 5.711 14.780 1.00 0.00 H new ATOM 0 HB2 ARG A 180 11.885 4.574 12.665 1.00 0.00 H new ATOM 0 HB3 ARG A 180 12.222 6.006 13.617 1.00 0.00 H new ATOM 0 HG2 ARG A 180 13.388 4.158 14.634 1.00 0.00 H new ATOM 0 HG3 ARG A 180 12.077 4.609 15.705 1.00 0.00 H new ATOM 0 HD2 ARG A 180 10.816 2.741 14.146 1.00 0.00 H new ATOM 0 HD3 ARG A 180 12.457 2.127 14.102 1.00 0.00 H new ATOM 0 HE ARG A 180 11.998 1.225 16.166 1.00 0.00 H new ATOM 0 HH11 ARG A 180 10.330 4.353 15.982 1.00 0.00 H new ATOM 0 HH12 ARG A 180 9.770 4.260 17.655 1.00 0.00 H new ATOM 0 HH21 ARG A 180 11.254 1.139 18.283 1.00 0.00 H new ATOM 0 HH22 ARG A 180 10.287 2.461 18.942 1.00 0.00 H new HETATM 446 N HSL A 181 8.389 6.132 12.362 1.00 0.00 N HETATM 447 CA HSL A 181 7.752 7.000 11.391 1.00 0.00 C HETATM 448 C HSL A 181 6.565 7.748 11.981 1.00 0.00 C HETATM 449 O HSL A 181 6.476 8.227 13.086 1.00 0.00 O HETATM 450 CB HSL A 181 7.137 6.265 10.211 1.00 0.00 C HETATM 451 CG HSL A 181 5.960 7.165 9.865 1.00 0.00 C HETATM 452 OD HSL A 181 5.588 7.802 11.060 1.00 0.00 O HETATM 0 HG3 HSL A 181 6.239 7.895 9.105 1.00 0.00 H new HETATM 0 HG2 HSL A 181 5.132 6.584 9.460 1.00 0.00 H new HETATM 0 HB3 HSL A 181 7.836 6.168 9.380 1.00 0.00 H new HETATM 0 HB2 HSL A 181 6.817 5.258 10.478 1.00 0.00 H new HETATM 0 HA HSL A 181 8.571 7.649 11.082 1.00 0.00 H new TER 459 HSL A 181