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= -0.0499 X(o=-0.05,f=-0.49) USER MOD Single : A 158 SER OG : rot -59:sc= 1.15 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 5.227 6.010 -10.802 1.00 0.00 N ATOM 2 CA PHE A 155 5.719 6.530 -9.500 1.00 0.00 C ATOM 3 C PHE A 155 6.775 7.611 -9.699 1.00 0.00 C ATOM 4 O PHE A 155 7.294 7.789 -10.801 1.00 0.00 O ATOM 5 CB PHE A 155 6.299 5.365 -8.696 1.00 0.00 C ATOM 6 CG PHE A 155 7.207 4.474 -9.496 1.00 0.00 C ATOM 7 CD1 PHE A 155 8.547 4.786 -9.649 1.00 0.00 C ATOM 8 CD2 PHE A 155 6.718 3.323 -10.093 1.00 0.00 C ATOM 9 CE1 PHE A 155 9.385 3.968 -10.383 1.00 0.00 C ATOM 10 CE2 PHE A 155 7.551 2.500 -10.828 1.00 0.00 C ATOM 11 CZ PHE A 155 8.885 2.823 -10.973 1.00 0.00 C ATOM 0 HA PHE A 155 4.887 6.982 -8.960 1.00 0.00 H new ATOM 0 HB2 PHE A 155 6.852 5.762 -7.844 1.00 0.00 H new ATOM 0 HB3 PHE A 155 5.480 4.768 -8.295 1.00 0.00 H new ATOM 0 HD1 PHE A 155 8.942 5.680 -9.189 1.00 0.00 H new ATOM 0 HD2 PHE A 155 5.675 3.066 -9.983 1.00 0.00 H new ATOM 0 HE1 PHE A 155 10.428 4.223 -10.495 1.00 0.00 H new ATOM 0 HE2 PHE A 155 7.158 1.605 -11.288 1.00 0.00 H new ATOM 0 HZ PHE A 155 9.537 2.182 -11.547 1.00 0.00 H new ATOM 23 N LEU A 156 7.088 8.330 -8.626 1.00 0.00 N ATOM 24 CA LEU A 156 8.083 9.394 -8.680 1.00 0.00 C ATOM 25 C LEU A 156 7.665 10.480 -9.667 1.00 0.00 C ATOM 26 O LEU A 156 6.614 10.383 -10.301 1.00 0.00 O ATOM 27 CB LEU A 156 9.444 8.822 -9.077 1.00 0.00 C ATOM 28 CG LEU A 156 10.234 8.178 -7.936 1.00 0.00 C ATOM 29 CD1 LEU A 156 11.555 7.623 -8.449 1.00 0.00 C ATOM 30 CD2 LEU A 156 10.473 9.183 -6.821 1.00 0.00 C ATOM 0 H LEU A 156 6.666 8.195 -7.707 1.00 0.00 H new ATOM 0 HA LEU A 156 8.159 9.841 -7.689 1.00 0.00 H new ATOM 0 HB2 LEU A 156 9.294 8.078 -9.860 1.00 0.00 H new ATOM 0 HB3 LEU A 156 10.045 9.622 -9.509 1.00 0.00 H new ATOM 0 HG LEU A 156 9.648 7.352 -7.534 1.00 0.00 H new ATOM 0 HD11 LEU A 156 12.104 7.169 -7.624 1.00 0.00 H new ATOM 0 HD12 LEU A 156 11.361 6.871 -9.214 1.00 0.00 H new ATOM 0 HD13 LEU A 156 12.148 8.431 -8.877 1.00 0.00 H new ATOM 0 HD21 LEU A 156 11.036 8.708 -6.018 1.00 0.00 H new ATOM 0 HD22 LEU A 156 11.039 10.030 -7.209 1.00 0.00 H new ATOM 0 HD23 LEU A 156 9.516 9.533 -6.435 1.00 0.00 H new ATOM 42 N GLN A 157 8.496 11.517 -9.785 1.00 0.00 N ATOM 43 CA GLN A 157 8.233 12.638 -10.682 1.00 0.00 C ATOM 44 C GLN A 157 7.339 13.660 -10.002 1.00 0.00 C ATOM 45 O GLN A 157 6.345 14.117 -10.568 1.00 0.00 O ATOM 46 CB GLN A 157 7.599 12.168 -11.997 1.00 0.00 C ATOM 47 CG GLN A 157 7.757 13.163 -13.136 1.00 0.00 C ATOM 48 CD GLN A 157 8.617 12.628 -14.265 1.00 0.00 C ATOM 49 OE1 GLN A 157 9.587 11.908 -14.034 1.00 0.00 O ATOM 50 NE2 GLN A 157 8.264 12.981 -15.496 1.00 0.00 N ATOM 0 H GLN A 157 9.368 11.601 -9.262 1.00 0.00 H new ATOM 0 HA GLN A 157 9.189 13.105 -10.920 1.00 0.00 H new ATOM 0 HB2 GLN A 157 8.049 11.219 -12.289 1.00 0.00 H new ATOM 0 HB3 GLN A 157 6.538 11.981 -11.833 1.00 0.00 H new ATOM 0 HG2 GLN A 157 6.773 13.422 -13.526 1.00 0.00 H new ATOM 0 HG3 GLN A 157 8.200 14.082 -12.752 1.00 0.00 H new ATOM 0 HE21 GLN A 157 7.452 13.580 -15.642 1.00 0.00 H new ATOM 0 HE22 GLN A 157 8.805 12.653 -16.296 1.00 0.00 H new ATOM 59 N SER A 158 7.710 14.016 -8.782 1.00 0.00 N ATOM 60 CA SER A 158 6.961 14.987 -8.004 1.00 0.00 C ATOM 61 C SER A 158 7.805 15.488 -6.840 1.00 0.00 C ATOM 62 O SER A 158 7.292 15.739 -5.749 1.00 0.00 O ATOM 63 CB SER A 158 5.661 14.370 -7.487 1.00 0.00 C ATOM 64 OG SER A 158 4.992 15.255 -6.606 1.00 0.00 O ATOM 0 H SER A 158 8.532 13.643 -8.307 1.00 0.00 H new ATOM 0 HA SER A 158 6.711 15.831 -8.648 1.00 0.00 H new ATOM 0 HB2 SER A 158 5.010 14.128 -8.327 1.00 0.00 H new ATOM 0 HB3 SER A 158 5.878 13.434 -6.972 1.00 0.00 H new ATOM 0 HG SER A 158 5.574 15.462 -5.845 1.00 0.00 H new ATOM 70 N ASP A 159 9.109 15.621 -7.082 1.00 0.00 N ATOM 71 CA ASP A 159 10.052 16.080 -6.064 1.00 0.00 C ATOM 72 C ASP A 159 10.413 14.951 -5.100 1.00 0.00 C ATOM 73 O ASP A 159 11.574 14.800 -4.724 1.00 0.00 O ATOM 74 CB ASP A 159 9.481 17.271 -5.286 1.00 0.00 C ATOM 75 CG ASP A 159 10.503 18.371 -5.082 1.00 0.00 C ATOM 76 OD1 ASP A 159 11.348 18.571 -5.980 1.00 0.00 O ATOM 77 OD2 ASP A 159 10.459 19.034 -4.023 1.00 0.00 O ATOM 0 H ASP A 159 9.539 15.415 -7.984 1.00 0.00 H new ATOM 0 HA ASP A 159 10.959 16.400 -6.577 1.00 0.00 H new ATOM 0 HB2 ASP A 159 8.621 17.673 -5.822 1.00 0.00 H new ATOM 0 HB3 ASP A 159 9.121 16.929 -4.316 1.00 0.00 H new ATOM 82 N VAL A 160 9.408 14.166 -4.706 1.00 0.00 N ATOM 83 CA VAL A 160 9.595 13.043 -3.786 1.00 0.00 C ATOM 84 C VAL A 160 9.454 13.491 -2.330 1.00 0.00 C ATOM 85 O VAL A 160 8.830 12.804 -1.521 1.00 0.00 O ATOM 86 CB VAL A 160 10.953 12.321 -4.004 1.00 0.00 C ATOM 87 CG1 VAL A 160 11.991 12.740 -2.967 1.00 0.00 C ATOM 88 CG2 VAL A 160 10.760 10.812 -3.985 1.00 0.00 C ATOM 0 H VAL A 160 8.444 14.291 -5.015 1.00 0.00 H new ATOM 0 HA VAL A 160 8.805 12.325 -4.007 1.00 0.00 H new ATOM 0 HB VAL A 160 11.330 12.618 -4.983 1.00 0.00 H new ATOM 0 HG11 VAL A 160 12.926 12.213 -3.155 1.00 0.00 H new ATOM 0 HG12 VAL A 160 12.160 13.815 -3.035 1.00 0.00 H new ATOM 0 HG13 VAL A 160 11.629 12.493 -1.969 1.00 0.00 H new ATOM 0 HG21 VAL A 160 11.721 10.320 -4.139 1.00 0.00 H new ATOM 0 HG22 VAL A 160 10.348 10.510 -3.022 1.00 0.00 H new ATOM 0 HG23 VAL A 160 10.073 10.523 -4.780 1.00 0.00 H new ATOM 98 N PHE A 161 10.029 14.648 -2.003 1.00 0.00 N ATOM 99 CA PHE A 161 9.954 15.185 -0.647 1.00 0.00 C ATOM 100 C PHE A 161 8.523 15.602 -0.313 1.00 0.00 C ATOM 101 O PHE A 161 8.118 15.604 0.850 1.00 0.00 O ATOM 102 CB PHE A 161 10.900 16.380 -0.495 1.00 0.00 C ATOM 103 CG PHE A 161 12.077 16.103 0.397 1.00 0.00 C ATOM 104 CD1 PHE A 161 13.190 15.437 -0.089 1.00 0.00 C ATOM 105 CD2 PHE A 161 12.069 16.509 1.723 1.00 0.00 C ATOM 106 CE1 PHE A 161 14.274 15.179 0.730 1.00 0.00 C ATOM 107 CE2 PHE A 161 13.149 16.254 2.546 1.00 0.00 C ATOM 108 CZ PHE A 161 14.253 15.588 2.049 1.00 0.00 C ATOM 0 H PHE A 161 10.551 15.230 -2.658 1.00 0.00 H new ATOM 0 HA PHE A 161 10.259 14.404 0.049 1.00 0.00 H new ATOM 0 HB2 PHE A 161 11.262 16.674 -1.480 1.00 0.00 H new ATOM 0 HB3 PHE A 161 10.342 17.226 -0.095 1.00 0.00 H new ATOM 0 HD1 PHE A 161 13.212 15.115 -1.120 1.00 0.00 H new ATOM 0 HD2 PHE A 161 11.209 17.030 2.117 1.00 0.00 H new ATOM 0 HE1 PHE A 161 15.136 14.658 0.339 1.00 0.00 H new ATOM 0 HE2 PHE A 161 13.130 16.575 3.577 1.00 0.00 H new ATOM 0 HZ PHE A 161 15.098 15.388 2.691 1.00 0.00 H new ATOM 118 N PHE A 162 7.765 15.945 -1.347 1.00 0.00 N ATOM 119 CA PHE A 162 6.375 16.357 -1.190 1.00 0.00 C ATOM 120 C PHE A 162 5.518 15.186 -0.731 1.00 0.00 C ATOM 121 O PHE A 162 4.924 15.215 0.346 1.00 0.00 O ATOM 122 CB PHE A 162 5.859 16.882 -2.515 1.00 0.00 C ATOM 123 CG PHE A 162 5.793 18.380 -2.588 1.00 0.00 C ATOM 124 CD1 PHE A 162 6.866 19.153 -2.174 1.00 0.00 C ATOM 125 CD2 PHE A 162 4.660 19.016 -3.068 1.00 0.00 C ATOM 126 CE1 PHE A 162 6.810 20.532 -2.238 1.00 0.00 C ATOM 127 CE2 PHE A 162 4.597 20.395 -3.133 1.00 0.00 C ATOM 128 CZ PHE A 162 5.674 21.154 -2.718 1.00 0.00 C ATOM 0 H PHE A 162 8.093 15.946 -2.313 1.00 0.00 H new ATOM 0 HA PHE A 162 6.320 17.141 -0.434 1.00 0.00 H new ATOM 0 HB2 PHE A 162 6.502 16.516 -3.315 1.00 0.00 H new ATOM 0 HB3 PHE A 162 4.864 16.474 -2.694 1.00 0.00 H new ATOM 0 HD1 PHE A 162 7.756 18.672 -1.797 1.00 0.00 H new ATOM 0 HD2 PHE A 162 3.816 18.427 -3.395 1.00 0.00 H new ATOM 0 HE1 PHE A 162 7.654 21.123 -1.913 1.00 0.00 H new ATOM 0 HE2 PHE A 162 3.707 20.879 -3.508 1.00 0.00 H new ATOM 0 HZ PHE A 162 5.628 22.232 -2.769 1.00 0.00 H new ATOM 138 N LEU A 163 5.488 14.142 -1.553 1.00 0.00 N ATOM 139 CA LEU A 163 4.739 12.934 -1.239 1.00 0.00 C ATOM 140 C LEU A 163 5.362 12.242 -0.031 1.00 0.00 C ATOM 141 O LEU A 163 4.855 11.236 0.463 1.00 0.00 O ATOM 142 CB LEU A 163 4.761 11.992 -2.436 1.00 0.00 C ATOM 143 CG LEU A 163 3.705 12.271 -3.506 1.00 0.00 C ATOM 144 CD1 LEU A 163 4.043 11.534 -4.792 1.00 0.00 C ATOM 145 CD2 LEU A 163 2.323 11.873 -3.009 1.00 0.00 C ATOM 0 H LEU A 163 5.978 14.110 -2.447 1.00 0.00 H new ATOM 0 HA LEU A 163 3.708 13.200 -1.009 1.00 0.00 H new ATOM 0 HB2 LEU A 163 5.746 12.043 -2.899 1.00 0.00 H new ATOM 0 HB3 LEU A 163 4.630 10.971 -2.077 1.00 0.00 H new ATOM 0 HG LEU A 163 3.700 13.341 -3.714 1.00 0.00 H new ATOM 0 HD11 LEU A 163 3.281 11.744 -5.543 1.00 0.00 H new ATOM 0 HD12 LEU A 163 5.014 11.867 -5.158 1.00 0.00 H new ATOM 0 HD13 LEU A 163 4.076 10.462 -4.599 1.00 0.00 H new ATOM 0 HD21 LEU A 163 1.584 12.079 -3.784 1.00 0.00 H new ATOM 0 HD22 LEU A 163 2.314 10.809 -2.772 1.00 0.00 H new ATOM 0 HD23 LEU A 163 2.079 12.446 -2.114 1.00 0.00 H new ATOM 157 N PHE A 164 6.476 12.800 0.423 1.00 0.00 N ATOM 158 CA PHE A 164 7.214 12.278 1.554 1.00 0.00 C ATOM 159 C PHE A 164 6.504 12.591 2.871 1.00 0.00 C ATOM 160 O PHE A 164 6.890 12.087 3.926 1.00 0.00 O ATOM 161 CB PHE A 164 8.605 12.901 1.550 1.00 0.00 C ATOM 162 CG PHE A 164 9.708 11.920 1.829 1.00 0.00 C ATOM 163 CD1 PHE A 164 9.759 10.707 1.163 1.00 0.00 C ATOM 164 CD2 PHE A 164 10.691 12.210 2.762 1.00 0.00 C ATOM 165 CE1 PHE A 164 10.771 9.801 1.421 1.00 0.00 C ATOM 166 CE2 PHE A 164 11.705 11.309 3.024 1.00 0.00 C ATOM 167 CZ PHE A 164 11.745 10.102 2.352 1.00 0.00 C ATOM 0 H PHE A 164 6.892 13.634 0.010 1.00 0.00 H new ATOM 0 HA PHE A 164 7.283 11.194 1.467 1.00 0.00 H new ATOM 0 HB2 PHE A 164 8.782 13.367 0.580 1.00 0.00 H new ATOM 0 HB3 PHE A 164 8.640 13.695 2.296 1.00 0.00 H new ATOM 0 HD1 PHE A 164 9.000 10.466 0.434 1.00 0.00 H new ATOM 0 HD2 PHE A 164 10.664 13.151 3.290 1.00 0.00 H new ATOM 0 HE1 PHE A 164 10.800 8.858 0.895 1.00 0.00 H new ATOM 0 HE2 PHE A 164 12.465 11.548 3.753 1.00 0.00 H new ATOM 0 HZ PHE A 164 12.537 9.396 2.555 1.00 0.00 H new ATOM 177 N LEU A 165 5.457 13.410 2.803 1.00 0.00 N ATOM 178 CA LEU A 165 4.693 13.763 3.991 1.00 0.00 C ATOM 179 C LEU A 165 3.994 12.535 4.552 1.00 0.00 C ATOM 180 O LEU A 165 3.828 12.396 5.763 1.00 0.00 O ATOM 181 CB LEU A 165 3.655 14.836 3.662 1.00 0.00 C ATOM 182 CG LEU A 165 3.711 16.088 4.539 1.00 0.00 C ATOM 183 CD1 LEU A 165 3.474 15.728 5.998 1.00 0.00 C ATOM 184 CD2 LEU A 165 5.047 16.796 4.374 1.00 0.00 C ATOM 0 H LEU A 165 5.121 13.839 1.940 1.00 0.00 H new ATOM 0 HA LEU A 165 5.384 14.155 4.737 1.00 0.00 H new ATOM 0 HB2 LEU A 165 3.782 15.135 2.622 1.00 0.00 H new ATOM 0 HB3 LEU A 165 2.661 14.396 3.748 1.00 0.00 H new ATOM 0 HG LEU A 165 2.921 16.767 4.220 1.00 0.00 H new ATOM 0 HD11 LEU A 165 3.517 16.631 6.607 1.00 0.00 H new ATOM 0 HD12 LEU A 165 2.493 15.266 6.104 1.00 0.00 H new ATOM 0 HD13 LEU A 165 4.242 15.029 6.330 1.00 0.00 H new ATOM 0 HD21 LEU A 165 5.068 17.684 5.005 1.00 0.00 H new ATOM 0 HD22 LEU A 165 5.854 16.124 4.666 1.00 0.00 H new ATOM 0 HD23 LEU A 165 5.178 17.088 3.332 1.00 0.00 H new ATOM 196 N LEU A 166 3.575 11.648 3.654 1.00 0.00 N ATOM 197 CA LEU A 166 2.883 10.434 4.050 1.00 0.00 C ATOM 198 C LEU A 166 2.917 9.422 2.910 1.00 0.00 C ATOM 199 O LEU A 166 1.879 9.060 2.357 1.00 0.00 O ATOM 200 CB LEU A 166 1.439 10.770 4.434 1.00 0.00 C ATOM 201 CG LEU A 166 0.953 10.139 5.740 1.00 0.00 C ATOM 202 CD1 LEU A 166 1.174 11.088 6.906 1.00 0.00 C ATOM 203 CD2 LEU A 166 -0.517 9.760 5.633 1.00 0.00 C ATOM 0 H LEU A 166 3.705 11.751 2.648 1.00 0.00 H new ATOM 0 HA LEU A 166 3.382 9.994 4.914 1.00 0.00 H new ATOM 0 HB2 LEU A 166 1.343 11.853 4.514 1.00 0.00 H new ATOM 0 HB3 LEU A 166 0.780 10.450 3.626 1.00 0.00 H new ATOM 0 HG LEU A 166 1.531 9.233 5.920 1.00 0.00 H new ATOM 0 HD11 LEU A 166 0.822 10.622 7.826 1.00 0.00 H new ATOM 0 HD12 LEU A 166 2.237 11.312 6.996 1.00 0.00 H new ATOM 0 HD13 LEU A 166 0.622 12.012 6.733 1.00 0.00 H new ATOM 0 HD21 LEU A 166 -0.847 9.312 6.571 1.00 0.00 H new ATOM 0 HD22 LEU A 166 -1.109 10.652 5.429 1.00 0.00 H new ATOM 0 HD23 LEU A 166 -0.650 9.043 4.823 1.00 0.00 H new ATOM 215 N PRO A 167 4.123 8.964 2.531 1.00 0.00 N ATOM 216 CA PRO A 167 4.298 8.007 1.437 1.00 0.00 C ATOM 217 C PRO A 167 3.601 6.676 1.691 1.00 0.00 C ATOM 218 O PRO A 167 4.056 5.867 2.500 1.00 0.00 O ATOM 219 CB PRO A 167 5.811 7.799 1.361 1.00 0.00 C ATOM 220 CG PRO A 167 6.333 8.258 2.680 1.00 0.00 C ATOM 221 CD PRO A 167 5.410 9.354 3.127 1.00 0.00 C ATOM 0 HA PRO A 167 3.858 8.387 0.515 1.00 0.00 H new ATOM 0 HB2 PRO A 167 6.057 6.752 1.183 1.00 0.00 H new ATOM 0 HB3 PRO A 167 6.247 8.373 0.543 1.00 0.00 H new ATOM 0 HG2 PRO A 167 6.347 7.440 3.401 1.00 0.00 H new ATOM 0 HG3 PRO A 167 7.357 8.621 2.590 1.00 0.00 H new ATOM 0 HD2 PRO A 167 5.350 9.414 4.214 1.00 0.00 H new ATOM 0 HD3 PRO A 167 5.740 10.330 2.772 1.00 0.00 H new ATOM 229 N PRO A 168 2.492 6.427 0.982 1.00 0.00 N ATOM 230 CA PRO A 168 1.734 5.184 1.106 1.00 0.00 C ATOM 231 C PRO A 168 2.421 4.034 0.375 1.00 0.00 C ATOM 232 O PRO A 168 2.132 3.764 -0.790 1.00 0.00 O ATOM 233 CB PRO A 168 0.407 5.527 0.439 1.00 0.00 C ATOM 234 CG PRO A 168 0.778 6.526 -0.602 1.00 0.00 C ATOM 235 CD PRO A 168 1.900 7.336 -0.016 1.00 0.00 C ATOM 0 HA PRO A 168 1.633 4.852 2.139 1.00 0.00 H new ATOM 0 HB2 PRO A 168 -0.059 4.645 -0.001 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -0.305 5.940 1.154 1.00 0.00 H new ATOM 0 HG2 PRO A 168 1.092 6.033 -1.522 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -0.071 7.161 -0.854 1.00 0.00 H new ATOM 0 HD2 PRO A 168 2.626 7.626 -0.776 1.00 0.00 H new ATOM 0 HD3 PRO A 168 1.535 8.255 0.444 1.00 0.00 H new ATOM 243 N ILE A 169 3.344 3.376 1.063 1.00 0.00 N ATOM 244 CA ILE A 169 4.096 2.264 0.482 1.00 0.00 C ATOM 245 C ILE A 169 4.743 1.423 1.569 1.00 0.00 C ATOM 246 O ILE A 169 4.765 0.195 1.506 1.00 0.00 O ATOM 247 CB ILE A 169 5.214 2.786 -0.451 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.701 1.671 -1.383 1.00 0.00 C ATOM 249 CG2 ILE A 169 6.379 3.364 0.361 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.475 0.576 -0.679 1.00 0.00 C ATOM 0 H ILE A 169 3.593 3.592 2.028 1.00 0.00 H new ATOM 0 HA ILE A 169 3.389 1.658 -0.085 1.00 0.00 H new ATOM 0 HB ILE A 169 4.800 3.588 -1.063 1.00 0.00 H new ATOM 0 HG12 ILE A 169 4.840 1.229 -1.885 1.00 0.00 H new ATOM 0 HG13 ILE A 169 6.332 2.108 -2.157 1.00 0.00 H new ATOM 0 HG21 ILE A 169 7.152 3.724 -0.318 1.00 0.00 H new ATOM 0 HG22 ILE A 169 6.020 4.191 0.974 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.794 2.588 1.005 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.785 -0.175 -1.405 1.00 0.00 H new ATOM 0 HD12 ILE A 169 7.356 1.003 -0.200 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.842 0.111 0.076 1.00 0.00 H new ATOM 262 N ILE A 170 5.293 2.122 2.544 1.00 0.00 N ATOM 263 CA ILE A 170 5.989 1.518 3.655 1.00 0.00 C ATOM 264 C ILE A 170 5.038 0.751 4.560 1.00 0.00 C ATOM 265 O ILE A 170 5.366 -0.325 5.061 1.00 0.00 O ATOM 266 CB ILE A 170 6.701 2.596 4.466 1.00 0.00 C ATOM 267 CG1 ILE A 170 5.679 3.575 5.028 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.735 3.314 3.611 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.290 4.797 5.678 1.00 0.00 C ATOM 0 H ILE A 170 5.266 3.141 2.583 1.00 0.00 H new ATOM 0 HA ILE A 170 6.716 0.814 3.250 1.00 0.00 H new ATOM 0 HB ILE A 170 7.227 2.128 5.298 1.00 0.00 H new ATOM 0 HG12 ILE A 170 5.018 3.896 4.223 1.00 0.00 H new ATOM 0 HG13 ILE A 170 5.060 3.057 5.761 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.232 4.079 4.207 1.00 0.00 H new ATOM 0 HG22 ILE A 170 8.473 2.596 3.253 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.241 3.782 2.759 1.00 0.00 H new ATOM 0 HD11 ILE A 170 5.497 5.444 6.053 1.00 0.00 H new ATOM 0 HD12 ILE A 170 6.928 4.488 6.506 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.885 5.340 4.944 1.00 0.00 H new ATOM 281 N LEU A 171 3.854 1.304 4.751 1.00 0.00 N ATOM 282 CA LEU A 171 2.849 0.650 5.585 1.00 0.00 C ATOM 283 C LEU A 171 2.510 -0.708 4.979 1.00 0.00 C ATOM 284 O LEU A 171 2.671 -1.743 5.620 1.00 0.00 O ATOM 285 CB LEU A 171 1.562 1.495 5.750 1.00 0.00 C ATOM 286 CG LEU A 171 1.412 2.754 4.875 1.00 0.00 C ATOM 287 CD1 LEU A 171 2.493 3.777 5.192 1.00 0.00 C ATOM 288 CD2 LEU A 171 1.408 2.396 3.395 1.00 0.00 C ATOM 0 H LEU A 171 3.562 2.194 4.347 1.00 0.00 H new ATOM 0 HA LEU A 171 3.272 0.531 6.583 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.708 0.847 5.553 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.495 1.802 6.794 1.00 0.00 H new ATOM 0 HG LEU A 171 0.449 3.208 5.109 1.00 0.00 H new ATOM 0 HD11 LEU A 171 2.361 4.654 4.559 1.00 0.00 H new ATOM 0 HD12 LEU A 171 2.420 4.071 6.239 1.00 0.00 H new ATOM 0 HD13 LEU A 171 3.474 3.340 5.006 1.00 0.00 H new ATOM 0 HD21 LEU A 171 1.301 3.304 2.801 1.00 0.00 H new ATOM 0 HD22 LEU A 171 2.345 1.903 3.137 1.00 0.00 H new ATOM 0 HD23 LEU A 171 0.575 1.725 3.185 1.00 0.00 H new ATOM 300 N ASP A 172 2.073 -0.693 3.729 1.00 0.00 N ATOM 301 CA ASP A 172 1.745 -1.912 3.009 1.00 0.00 C ATOM 302 C ASP A 172 3.015 -2.622 2.533 1.00 0.00 C ATOM 303 O ASP A 172 2.944 -3.701 1.945 1.00 0.00 O ATOM 304 CB ASP A 172 0.841 -1.600 1.814 1.00 0.00 C ATOM 305 CG ASP A 172 -0.326 -2.562 1.706 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.124 -3.683 1.194 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.440 -2.195 2.133 1.00 0.00 O ATOM 0 H ASP A 172 1.936 0.161 3.188 1.00 0.00 H new ATOM 0 HA ASP A 172 1.213 -2.575 3.692 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.462 -0.582 1.904 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.428 -1.641 0.897 1.00 0.00 H new ATOM 312 N ALA A 173 4.178 -2.014 2.789 1.00 0.00 N ATOM 313 CA ALA A 173 5.445 -2.603 2.378 1.00 0.00 C ATOM 314 C ALA A 173 5.777 -3.798 3.261 1.00 0.00 C ATOM 315 O ALA A 173 5.770 -4.943 2.809 1.00 0.00 O ATOM 316 CB ALA A 173 6.567 -1.579 2.449 1.00 0.00 C ATOM 0 H ALA A 173 4.263 -1.121 3.275 1.00 0.00 H new ATOM 0 HA ALA A 173 5.347 -2.936 1.345 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.503 -2.043 2.137 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.339 -0.743 1.788 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.665 -1.217 3.472 1.00 0.00 H new ATOM 322 N GLY A 174 6.046 -3.518 4.529 1.00 0.00 N ATOM 323 CA GLY A 174 6.355 -4.568 5.479 1.00 0.00 C ATOM 324 C GLY A 174 5.233 -4.766 6.483 1.00 0.00 C ATOM 325 O GLY A 174 5.174 -5.789 7.165 1.00 0.00 O ATOM 0 H GLY A 174 6.056 -2.575 4.919 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.534 -5.501 4.945 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.276 -4.321 6.007 1.00 0.00 H new ATOM 329 N TYR A 175 4.340 -3.776 6.569 1.00 0.00 N ATOM 330 CA TYR A 175 3.203 -3.822 7.488 1.00 0.00 C ATOM 331 C TYR A 175 3.621 -3.512 8.928 1.00 0.00 C ATOM 332 O TYR A 175 2.770 -3.275 9.787 1.00 0.00 O ATOM 333 CB TYR A 175 2.519 -5.191 7.430 1.00 0.00 C ATOM 334 CG TYR A 175 1.009 -5.112 7.422 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.304 -4.823 8.583 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.290 -5.326 6.253 1.00 0.00 C ATOM 337 CE1 TYR A 175 -1.076 -4.748 8.580 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.091 -5.252 6.241 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.768 -4.963 7.407 1.00 0.00 C ATOM 340 OH TYR A 175 -3.142 -4.889 7.400 1.00 0.00 O ATOM 0 H TYR A 175 4.385 -2.926 6.007 1.00 0.00 H new ATOM 0 HA TYR A 175 2.500 -3.053 7.168 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.852 -5.717 6.535 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.839 -5.785 8.286 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.843 -4.654 9.503 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.818 -5.554 5.339 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.609 -4.522 9.492 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.636 -5.420 5.324 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.474 -5.065 6.495 1.00 0.00 H new ATOM 350 N PHE A 176 4.926 -3.515 9.191 1.00 0.00 N ATOM 351 CA PHE A 176 5.435 -3.233 10.530 1.00 0.00 C ATOM 352 C PHE A 176 6.371 -2.023 10.526 1.00 0.00 C ATOM 353 O PHE A 176 6.719 -1.497 11.584 1.00 0.00 O ATOM 354 CB PHE A 176 6.172 -4.454 11.081 1.00 0.00 C ATOM 355 CG PHE A 176 5.281 -5.408 11.825 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.372 -4.940 12.760 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.353 -6.770 11.588 1.00 0.00 C ATOM 358 CE1 PHE A 176 3.550 -5.816 13.445 1.00 0.00 C ATOM 359 CE2 PHE A 176 4.535 -7.651 12.269 1.00 0.00 C ATOM 360 CZ PHE A 176 3.632 -7.174 13.199 1.00 0.00 C ATOM 0 H PHE A 176 5.648 -3.709 8.497 1.00 0.00 H new ATOM 0 HA PHE A 176 4.583 -3.003 11.170 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.649 -4.983 10.256 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.967 -4.118 11.746 1.00 0.00 H new ATOM 0 HD1 PHE A 176 4.305 -3.880 12.956 1.00 0.00 H new ATOM 0 HD2 PHE A 176 6.057 -7.149 10.862 1.00 0.00 H new ATOM 0 HE1 PHE A 176 2.845 -5.440 14.171 1.00 0.00 H new ATOM 0 HE2 PHE A 176 4.602 -8.711 12.074 1.00 0.00 H new ATOM 0 HZ PHE A 176 2.991 -7.860 13.733 1.00 0.00 H new ATOM 370 N LEU A 177 6.781 -1.587 9.336 1.00 0.00 N ATOM 371 CA LEU A 177 7.679 -0.444 9.204 1.00 0.00 C ATOM 372 C LEU A 177 7.124 0.800 9.903 1.00 0.00 C ATOM 373 O LEU A 177 7.870 1.531 10.551 1.00 0.00 O ATOM 374 CB LEU A 177 7.938 -0.139 7.728 1.00 0.00 C ATOM 375 CG LEU A 177 8.785 -1.179 6.993 1.00 0.00 C ATOM 376 CD1 LEU A 177 8.758 -0.925 5.495 1.00 0.00 C ATOM 377 CD2 LEU A 177 10.215 -1.167 7.513 1.00 0.00 C ATOM 0 H LEU A 177 6.505 -2.009 8.450 1.00 0.00 H new ATOM 0 HA LEU A 177 8.618 -0.710 9.690 1.00 0.00 H new ATOM 0 HB2 LEU A 177 6.979 -0.047 7.218 1.00 0.00 H new ATOM 0 HB3 LEU A 177 8.433 0.829 7.654 1.00 0.00 H new ATOM 0 HG LEU A 177 8.360 -2.165 7.182 1.00 0.00 H new ATOM 0 HD11 LEU A 177 9.366 -1.674 4.988 1.00 0.00 H new ATOM 0 HD12 LEU A 177 7.731 -0.986 5.134 1.00 0.00 H new ATOM 0 HD13 LEU A 177 9.157 0.068 5.287 1.00 0.00 H new ATOM 0 HD21 LEU A 177 10.803 -1.913 6.979 1.00 0.00 H new ATOM 0 HD22 LEU A 177 10.651 -0.181 7.355 1.00 0.00 H new ATOM 0 HD23 LEU A 177 10.217 -1.399 8.578 1.00 0.00 H new ATOM 389 N PRO A 178 5.808 1.067 9.773 1.00 0.00 N ATOM 390 CA PRO A 178 5.174 2.239 10.396 1.00 0.00 C ATOM 391 C PRO A 178 5.385 2.298 11.908 1.00 0.00 C ATOM 392 O PRO A 178 4.479 1.993 12.683 1.00 0.00 O ATOM 393 CB PRO A 178 3.687 2.058 10.073 1.00 0.00 C ATOM 394 CG PRO A 178 3.664 1.188 8.865 1.00 0.00 C ATOM 395 CD PRO A 178 4.838 0.263 9.007 1.00 0.00 C ATOM 0 HA PRO A 178 5.600 3.169 10.019 1.00 0.00 H new ATOM 0 HB2 PRO A 178 3.155 1.595 10.904 1.00 0.00 H new ATOM 0 HB3 PRO A 178 3.205 3.016 9.880 1.00 0.00 H new ATOM 0 HG2 PRO A 178 2.730 0.629 8.803 1.00 0.00 H new ATOM 0 HG3 PRO A 178 3.741 1.781 7.954 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.568 -0.652 9.534 1.00 0.00 H new ATOM 0 HD3 PRO A 178 5.237 -0.033 8.037 1.00 0.00 H new ATOM 403 N LEU A 179 6.582 2.704 12.322 1.00 0.00 N ATOM 404 CA LEU A 179 6.904 2.817 13.743 1.00 0.00 C ATOM 405 C LEU A 179 7.174 4.269 14.127 1.00 0.00 C ATOM 406 O LEU A 179 7.329 4.594 15.304 1.00 0.00 O ATOM 407 CB LEU A 179 8.115 1.950 14.101 1.00 0.00 C ATOM 408 CG LEU A 179 9.289 2.018 13.118 1.00 0.00 C ATOM 409 CD1 LEU A 179 10.541 2.530 13.814 1.00 0.00 C ATOM 410 CD2 LEU A 179 9.545 0.653 12.497 1.00 0.00 C ATOM 0 H LEU A 179 7.345 2.960 11.695 1.00 0.00 H new ATOM 0 HA LEU A 179 6.041 2.461 14.306 1.00 0.00 H new ATOM 0 HB2 LEU A 179 8.472 2.245 15.088 1.00 0.00 H new ATOM 0 HB3 LEU A 179 7.788 0.913 14.178 1.00 0.00 H new ATOM 0 HG LEU A 179 9.029 2.716 12.322 1.00 0.00 H new ATOM 0 HD11 LEU A 179 11.363 2.571 13.100 1.00 0.00 H new ATOM 0 HD12 LEU A 179 10.355 3.528 14.211 1.00 0.00 H new ATOM 0 HD13 LEU A 179 10.804 1.858 14.631 1.00 0.00 H new ATOM 0 HD21 LEU A 179 10.382 0.721 11.802 1.00 0.00 H new ATOM 0 HD22 LEU A 179 9.782 -0.065 13.282 1.00 0.00 H new ATOM 0 HD23 LEU A 179 8.654 0.324 11.962 1.00 0.00 H new ATOM 422 N ARG A 180 7.217 5.138 13.125 1.00 0.00 N ATOM 423 CA ARG A 180 7.453 6.556 13.334 1.00 0.00 C ATOM 424 C ARG A 180 6.765 7.343 12.229 1.00 0.00 C ATOM 425 O ARG A 180 7.331 8.280 11.663 1.00 0.00 O ATOM 426 CB ARG A 180 8.954 6.853 13.351 1.00 0.00 C ATOM 427 CG ARG A 180 9.646 6.578 12.025 1.00 0.00 C ATOM 428 CD ARG A 180 10.129 5.139 11.936 1.00 0.00 C ATOM 429 NE ARG A 180 9.771 4.520 10.661 1.00 0.00 N ATOM 430 CZ ARG A 180 10.421 4.742 9.522 1.00 0.00 C ATOM 431 NH1 ARG A 180 11.469 5.556 9.495 1.00 0.00 N ATOM 432 NH2 ARG A 180 10.022 4.147 8.406 1.00 0.00 N ATOM 0 H ARG A 180 7.089 4.878 12.147 1.00 0.00 H new ATOM 0 HA ARG A 180 7.042 6.853 14.299 1.00 0.00 H new ATOM 0 HB2 ARG A 180 9.106 7.898 13.620 1.00 0.00 H new ATOM 0 HB3 ARG A 180 9.426 6.252 14.129 1.00 0.00 H new ATOM 0 HG2 ARG A 180 8.958 6.783 11.205 1.00 0.00 H new ATOM 0 HG3 ARG A 180 10.492 7.255 11.908 1.00 0.00 H new ATOM 0 HD2 ARG A 180 11.211 5.111 12.061 1.00 0.00 H new ATOM 0 HD3 ARG A 180 9.699 4.561 12.754 1.00 0.00 H new ATOM 0 HE ARG A 180 8.976 3.881 10.644 1.00 0.00 H new ATOM 0 HH11 ARG A 180 11.780 6.015 10.351 1.00 0.00 H new ATOM 0 HH12 ARG A 180 11.963 5.722 8.618 1.00 0.00 H new ATOM 0 HH21 ARG A 180 9.218 3.520 8.422 1.00 0.00 H new ATOM 0 HH22 ARG A 180 10.520 4.316 7.532 1.00 0.00 H new HETATM 446 N HSL A 181 5.490 6.907 11.926 1.00 0.00 N HETATM 447 CA HSL A 181 4.678 7.516 10.900 1.00 0.00 C HETATM 448 C HSL A 181 3.396 8.119 11.456 1.00 0.00 C HETATM 449 O HSL A 181 3.290 9.113 12.132 1.00 0.00 O HETATM 450 CB HSL A 181 4.185 6.527 9.855 1.00 0.00 C HETATM 451 CG HSL A 181 2.752 6.261 10.298 1.00 0.00 C HETATM 452 OD HSL A 181 2.356 7.360 11.078 1.00 0.00 O HETATM 0 HG3 HSL A 181 2.096 6.144 9.435 1.00 0.00 H new HETATM 0 HG2 HSL A 181 2.691 5.337 10.873 1.00 0.00 H new HETATM 0 HB3 HSL A 181 4.227 6.945 8.849 1.00 0.00 H new HETATM 0 HB2 HSL A 181 4.782 5.615 9.846 1.00 0.00 H new HETATM 0 HA HSL A 181 5.345 8.263 10.470 1.00 0.00 H new TER 459 HSL A 181