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= 0.161 X(o=0.16,f=0) USER MOD Single : A 158 SER OG : rot 180:sc= 0 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 -11.714 12.038 -2.020 1.00 0.00 N ATOM 2 CA PHE A 155 -11.051 12.276 -3.328 1.00 0.00 C ATOM 3 C PHE A 155 -10.967 10.991 -4.145 1.00 0.00 C ATOM 4 O PHE A 155 -11.586 9.983 -3.801 1.00 0.00 O ATOM 5 CB PHE A 155 -9.649 12.832 -3.069 1.00 0.00 C ATOM 6 CG PHE A 155 -9.640 14.053 -2.194 1.00 0.00 C ATOM 7 CD1 PHE A 155 -10.565 15.068 -2.384 1.00 0.00 C ATOM 8 CD2 PHE A 155 -8.705 14.186 -1.179 1.00 0.00 C ATOM 9 CE1 PHE A 155 -10.558 16.191 -1.580 1.00 0.00 C ATOM 10 CE2 PHE A 155 -8.693 15.308 -0.372 1.00 0.00 C ATOM 11 CZ PHE A 155 -9.620 16.311 -0.573 1.00 0.00 C ATOM 0 HA PHE A 155 -11.638 12.992 -3.903 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -9.040 12.057 -2.604 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -9.181 13.075 -4.023 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -11.300 14.979 -3.170 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -7.978 13.404 -1.017 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -11.285 16.974 -1.738 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -7.959 15.400 0.415 1.00 0.00 H new ATOM 0 HZ PHE A 155 -9.612 17.189 0.056 1.00 0.00 H new ATOM 23 N LEU A 156 -10.202 11.034 -5.231 1.00 0.00 N ATOM 24 CA LEU A 156 -10.042 9.877 -6.098 1.00 0.00 C ATOM 25 C LEU A 156 -8.831 10.030 -7.018 1.00 0.00 C ATOM 26 O LEU A 156 -8.750 9.381 -8.061 1.00 0.00 O ATOM 27 CB LEU A 156 -11.306 9.682 -6.933 1.00 0.00 C ATOM 28 CG LEU A 156 -11.635 10.833 -7.886 1.00 0.00 C ATOM 29 CD1 LEU A 156 -10.890 10.669 -9.200 1.00 0.00 C ATOM 30 CD2 LEU A 156 -13.135 10.911 -8.127 1.00 0.00 C ATOM 0 H LEU A 156 -9.683 11.860 -5.530 1.00 0.00 H new ATOM 0 HA LEU A 156 -9.877 9.003 -5.469 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -11.201 8.767 -7.515 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -12.150 9.536 -6.259 1.00 0.00 H new ATOM 0 HG LEU A 156 -11.311 11.766 -7.424 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -11.137 11.497 -9.864 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -9.816 10.663 -9.011 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -11.181 9.729 -9.668 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -13.352 11.735 -8.807 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -13.482 9.976 -8.567 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -13.648 11.078 -7.180 1.00 0.00 H new ATOM 42 N GLN A 157 -7.888 10.882 -6.624 1.00 0.00 N ATOM 43 CA GLN A 157 -6.684 11.104 -7.411 1.00 0.00 C ATOM 44 C GLN A 157 -5.707 9.955 -7.221 1.00 0.00 C ATOM 45 O GLN A 157 -4.974 9.585 -8.138 1.00 0.00 O ATOM 46 CB GLN A 157 -6.026 12.428 -7.012 1.00 0.00 C ATOM 47 CG GLN A 157 -5.923 13.423 -8.156 1.00 0.00 C ATOM 48 CD GLN A 157 -4.538 13.461 -8.772 1.00 0.00 C ATOM 49 OE1 GLN A 157 -3.896 14.511 -8.822 1.00 0.00 O ATOM 50 NE2 GLN A 157 -4.071 12.312 -9.246 1.00 0.00 N ATOM 0 H GLN A 157 -7.937 11.429 -5.764 1.00 0.00 H new ATOM 0 HA GLN A 157 -6.963 11.154 -8.464 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -6.597 12.878 -6.200 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -5.027 12.226 -6.626 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -6.652 13.164 -8.924 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -6.182 14.417 -7.792 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -4.638 11.466 -9.183 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -3.145 12.275 -9.673 1.00 0.00 H new ATOM 59 N SER A 158 -5.694 9.403 -6.012 1.00 0.00 N ATOM 60 CA SER A 158 -4.799 8.303 -5.677 1.00 0.00 C ATOM 61 C SER A 158 -5.322 6.954 -6.175 1.00 0.00 C ATOM 62 O SER A 158 -5.138 5.935 -5.512 1.00 0.00 O ATOM 63 CB SER A 158 -4.579 8.248 -4.164 1.00 0.00 C ATOM 64 OG SER A 158 -3.282 7.765 -3.857 1.00 0.00 O ATOM 0 H SER A 158 -6.297 9.702 -5.245 1.00 0.00 H new ATOM 0 HA SER A 158 -3.852 8.493 -6.182 1.00 0.00 H new ATOM 0 HB2 SER A 158 -4.711 9.242 -3.737 1.00 0.00 H new ATOM 0 HB3 SER A 158 -5.329 7.603 -3.707 1.00 0.00 H new ATOM 0 HG SER A 158 -3.164 7.740 -2.884 1.00 0.00 H new ATOM 70 N ASP A 159 -5.968 6.939 -7.339 1.00 0.00 N ATOM 71 CA ASP A 159 -6.502 5.699 -7.909 1.00 0.00 C ATOM 72 C ASP A 159 -7.776 5.234 -7.193 1.00 0.00 C ATOM 73 O ASP A 159 -8.496 4.383 -7.710 1.00 0.00 O ATOM 74 CB ASP A 159 -5.446 4.589 -7.867 1.00 0.00 C ATOM 75 CG ASP A 159 -5.147 4.022 -9.241 1.00 0.00 C ATOM 76 OD1 ASP A 159 -6.106 3.670 -9.960 1.00 0.00 O ATOM 77 OD2 ASP A 159 -3.953 3.931 -9.600 1.00 0.00 O ATOM 0 H ASP A 159 -6.135 7.769 -7.907 1.00 0.00 H new ATOM 0 HA ASP A 159 -6.763 5.912 -8.946 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -4.527 4.982 -7.431 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -5.791 3.788 -7.214 1.00 0.00 H new ATOM 82 N VAL A 160 -8.047 5.801 -6.010 1.00 0.00 N ATOM 83 CA VAL A 160 -9.231 5.463 -5.221 1.00 0.00 C ATOM 84 C VAL A 160 -8.985 4.266 -4.305 1.00 0.00 C ATOM 85 O VAL A 160 -9.305 4.314 -3.120 1.00 0.00 O ATOM 86 CB VAL A 160 -10.454 5.181 -6.111 1.00 0.00 C ATOM 87 CG1 VAL A 160 -11.673 4.833 -5.268 1.00 0.00 C ATOM 88 CG2 VAL A 160 -10.742 6.372 -7.011 1.00 0.00 C ATOM 0 H VAL A 160 -7.450 6.506 -5.577 1.00 0.00 H new ATOM 0 HA VAL A 160 -9.440 6.338 -4.605 1.00 0.00 H new ATOM 0 HB VAL A 160 -10.226 4.321 -6.741 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -12.524 4.638 -5.921 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -11.462 3.945 -4.672 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -11.907 5.667 -4.606 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -11.610 6.156 -7.634 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -10.945 7.250 -6.398 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -9.878 6.565 -7.647 1.00 0.00 H new ATOM 98 N PHE A 161 -8.426 3.193 -4.858 1.00 0.00 N ATOM 99 CA PHE A 161 -8.155 1.984 -4.082 1.00 0.00 C ATOM 100 C PHE A 161 -7.091 2.236 -3.018 1.00 0.00 C ATOM 101 O PHE A 161 -7.125 1.647 -1.938 1.00 0.00 O ATOM 102 CB PHE A 161 -7.707 0.849 -5.006 1.00 0.00 C ATOM 103 CG PHE A 161 -8.158 -0.509 -4.551 1.00 0.00 C ATOM 104 CD1 PHE A 161 -7.535 -1.140 -3.486 1.00 0.00 C ATOM 105 CD2 PHE A 161 -9.204 -1.157 -5.189 1.00 0.00 C ATOM 106 CE1 PHE A 161 -7.947 -2.390 -3.065 1.00 0.00 C ATOM 107 CE2 PHE A 161 -9.620 -2.407 -4.774 1.00 0.00 C ATOM 108 CZ PHE A 161 -8.991 -3.025 -3.710 1.00 0.00 C ATOM 0 H PHE A 161 -8.152 3.135 -5.839 1.00 0.00 H new ATOM 0 HA PHE A 161 -9.079 1.696 -3.580 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -8.093 1.034 -6.009 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -6.619 0.857 -5.077 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -6.718 -0.649 -2.979 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -9.700 -0.679 -6.021 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -7.454 -2.870 -2.233 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -10.436 -2.901 -5.281 1.00 0.00 H new ATOM 0 HZ PHE A 161 -9.315 -4.002 -3.383 1.00 0.00 H new ATOM 118 N PHE A 162 -6.152 3.117 -3.330 1.00 0.00 N ATOM 119 CA PHE A 162 -5.076 3.459 -2.406 1.00 0.00 C ATOM 120 C PHE A 162 -5.617 4.211 -1.199 1.00 0.00 C ATOM 121 O PHE A 162 -5.468 3.770 -0.058 1.00 0.00 O ATOM 122 CB PHE A 162 -4.051 4.313 -3.125 1.00 0.00 C ATOM 123 CG PHE A 162 -2.758 3.603 -3.406 1.00 0.00 C ATOM 124 CD1 PHE A 162 -2.702 2.582 -4.343 1.00 0.00 C ATOM 125 CD2 PHE A 162 -1.598 3.956 -2.737 1.00 0.00 C ATOM 126 CE1 PHE A 162 -1.514 1.927 -4.605 1.00 0.00 C ATOM 127 CE2 PHE A 162 -0.406 3.305 -2.995 1.00 0.00 C ATOM 128 CZ PHE A 162 -0.364 2.290 -3.930 1.00 0.00 C ATOM 0 H PHE A 162 -6.112 3.612 -4.221 1.00 0.00 H new ATOM 0 HA PHE A 162 -4.610 2.538 -2.054 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -4.477 4.659 -4.067 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -3.845 5.199 -2.524 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -3.598 2.296 -4.874 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -1.625 4.749 -2.005 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -1.484 1.133 -5.336 1.00 0.00 H new ATOM 0 HE2 PHE A 162 0.491 3.590 -2.466 1.00 0.00 H new ATOM 0 HZ PHE A 162 0.566 1.780 -4.134 1.00 0.00 H new ATOM 138 N LEU A 163 -6.273 5.335 -1.465 1.00 0.00 N ATOM 139 CA LEU A 163 -6.876 6.143 -0.411 1.00 0.00 C ATOM 140 C LEU A 163 -8.016 5.369 0.241 1.00 0.00 C ATOM 141 O LEU A 163 -8.638 5.827 1.199 1.00 0.00 O ATOM 142 CB LEU A 163 -7.411 7.439 -1.002 1.00 0.00 C ATOM 143 CG LEU A 163 -6.376 8.548 -1.194 1.00 0.00 C ATOM 144 CD1 LEU A 163 -6.905 9.616 -2.138 1.00 0.00 C ATOM 145 CD2 LEU A 163 -5.995 9.159 0.146 1.00 0.00 C ATOM 0 H LEU A 163 -6.401 5.709 -2.405 1.00 0.00 H new ATOM 0 HA LEU A 163 -6.121 6.374 0.341 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -7.865 7.218 -1.968 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -8.204 7.813 -0.355 1.00 0.00 H new ATOM 0 HG LEU A 163 -5.482 8.111 -1.639 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -6.154 10.396 -2.262 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -7.126 9.168 -3.107 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -7.815 10.050 -1.723 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -5.258 9.946 -0.010 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -6.882 9.581 0.619 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -5.572 8.388 0.790 1.00 0.00 H new ATOM 157 N PHE A 164 -8.277 4.190 -0.310 1.00 0.00 N ATOM 158 CA PHE A 164 -9.329 3.310 0.159 1.00 0.00 C ATOM 159 C PHE A 164 -8.927 2.579 1.443 1.00 0.00 C ATOM 160 O PHE A 164 -9.687 1.761 1.960 1.00 0.00 O ATOM 161 CB PHE A 164 -9.622 2.293 -0.940 1.00 0.00 C ATOM 162 CG PHE A 164 -11.087 2.029 -1.148 1.00 0.00 C ATOM 163 CD1 PHE A 164 -11.743 1.069 -0.395 1.00 0.00 C ATOM 164 CD2 PHE A 164 -11.807 2.739 -2.096 1.00 0.00 C ATOM 165 CE1 PHE A 164 -13.089 0.822 -0.581 1.00 0.00 C ATOM 166 CE2 PHE A 164 -13.155 2.496 -2.286 1.00 0.00 C ATOM 167 CZ PHE A 164 -13.797 1.536 -1.528 1.00 0.00 C ATOM 0 H PHE A 164 -7.756 3.818 -1.104 1.00 0.00 H new ATOM 0 HA PHE A 164 -10.213 3.906 0.387 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -9.190 2.649 -1.876 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -9.124 1.354 -0.696 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -11.195 0.507 0.347 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -11.310 3.490 -2.692 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -13.588 0.071 0.014 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -13.706 3.057 -3.027 1.00 0.00 H new ATOM 0 HZ PHE A 164 -14.850 1.344 -1.675 1.00 0.00 H new ATOM 177 N LEU A 165 -7.734 2.877 1.955 1.00 0.00 N ATOM 178 CA LEU A 165 -7.247 2.243 3.175 1.00 0.00 C ATOM 179 C LEU A 165 -5.938 2.866 3.631 1.00 0.00 C ATOM 180 O LEU A 165 -5.700 3.026 4.828 1.00 0.00 O ATOM 181 CB LEU A 165 -7.036 0.746 2.959 1.00 0.00 C ATOM 182 CG LEU A 165 -7.684 -0.158 4.010 1.00 0.00 C ATOM 183 CD1 LEU A 165 -9.196 0.004 3.996 1.00 0.00 C ATOM 184 CD2 LEU A 165 -7.300 -1.611 3.773 1.00 0.00 C ATOM 0 H LEU A 165 -7.089 3.552 1.544 1.00 0.00 H new ATOM 0 HA LEU A 165 -8.003 2.397 3.945 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -7.429 0.477 1.979 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -5.965 0.545 2.939 1.00 0.00 H new ATOM 0 HG LEU A 165 -7.317 0.139 4.992 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -9.639 -0.647 4.750 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -9.453 1.040 4.215 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -9.582 -0.265 3.013 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -7.770 -2.240 4.530 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -7.638 -1.920 2.784 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -6.217 -1.716 3.836 1.00 0.00 H new ATOM 196 N LEU A 166 -5.078 3.191 2.674 1.00 0.00 N ATOM 197 CA LEU A 166 -3.785 3.765 2.997 1.00 0.00 C ATOM 198 C LEU A 166 -3.185 4.514 1.804 1.00 0.00 C ATOM 199 O LEU A 166 -3.011 3.944 0.727 1.00 0.00 O ATOM 200 CB LEU A 166 -2.849 2.643 3.467 1.00 0.00 C ATOM 201 CG LEU A 166 -1.923 2.047 2.399 1.00 0.00 C ATOM 202 CD1 LEU A 166 -0.836 1.208 3.050 1.00 0.00 C ATOM 203 CD2 LEU A 166 -2.722 1.214 1.406 1.00 0.00 C ATOM 0 H LEU A 166 -5.253 3.067 1.677 1.00 0.00 H new ATOM 0 HA LEU A 166 -3.912 4.496 3.795 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -2.233 3.028 4.280 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -3.458 1.839 3.881 1.00 0.00 H new ATOM 0 HG LEU A 166 -1.448 2.864 1.856 1.00 0.00 H new ATOM 0 HD11 LEU A 166 -0.187 0.792 2.279 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -0.247 1.833 3.722 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -1.293 0.397 3.617 1.00 0.00 H new ATOM 0 HD21 LEU A 166 -2.050 0.799 0.655 1.00 0.00 H new ATOM 0 HD22 LEU A 166 -3.224 0.402 1.933 1.00 0.00 H new ATOM 0 HD23 LEU A 166 -3.466 1.844 0.918 1.00 0.00 H new ATOM 215 N PRO A 167 -2.863 5.810 1.981 1.00 0.00 N ATOM 216 CA PRO A 167 -2.284 6.630 0.913 1.00 0.00 C ATOM 217 C PRO A 167 -0.855 6.247 0.521 1.00 0.00 C ATOM 218 O PRO A 167 -0.441 6.515 -0.607 1.00 0.00 O ATOM 219 CB PRO A 167 -2.326 8.052 1.476 1.00 0.00 C ATOM 220 CG PRO A 167 -2.370 7.892 2.957 1.00 0.00 C ATOM 221 CD PRO A 167 -3.052 6.577 3.229 1.00 0.00 C ATOM 0 HA PRO A 167 -2.846 6.498 -0.011 1.00 0.00 H new ATOM 0 HB2 PRO A 167 -1.449 8.622 1.169 1.00 0.00 H new ATOM 0 HB3 PRO A 167 -3.201 8.592 1.113 1.00 0.00 H new ATOM 0 HG2 PRO A 167 -1.364 7.901 3.377 1.00 0.00 H new ATOM 0 HG3 PRO A 167 -2.916 8.714 3.419 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -2.607 6.066 4.083 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -4.109 6.715 3.456 1.00 0.00 H new ATOM 229 N PRO A 168 -0.065 5.635 1.420 1.00 0.00 N ATOM 230 CA PRO A 168 1.310 5.262 1.106 1.00 0.00 C ATOM 231 C PRO A 168 1.424 3.885 0.454 1.00 0.00 C ATOM 232 O PRO A 168 0.498 3.423 -0.213 1.00 0.00 O ATOM 233 CB PRO A 168 1.941 5.290 2.486 1.00 0.00 C ATOM 234 CG PRO A 168 0.884 4.739 3.367 1.00 0.00 C ATOM 235 CD PRO A 168 -0.411 5.270 2.814 1.00 0.00 C ATOM 0 HA PRO A 168 1.783 5.918 0.376 1.00 0.00 H new ATOM 0 HB2 PRO A 168 2.848 4.687 2.524 1.00 0.00 H new ATOM 0 HB3 PRO A 168 2.219 6.303 2.779 1.00 0.00 H new ATOM 0 HG2 PRO A 168 0.896 3.649 3.362 1.00 0.00 H new ATOM 0 HG3 PRO A 168 1.029 5.054 4.400 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -1.201 4.519 2.849 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -0.766 6.132 3.379 1.00 0.00 H new ATOM 243 N ILE A 169 2.570 3.244 0.643 1.00 0.00 N ATOM 244 CA ILE A 169 2.831 1.928 0.072 1.00 0.00 C ATOM 245 C ILE A 169 3.924 1.229 0.866 1.00 0.00 C ATOM 246 O ILE A 169 3.850 0.032 1.139 1.00 0.00 O ATOM 247 CB ILE A 169 3.253 2.037 -1.410 1.00 0.00 C ATOM 248 CG1 ILE A 169 2.968 0.726 -2.143 1.00 0.00 C ATOM 249 CG2 ILE A 169 4.724 2.417 -1.538 1.00 0.00 C ATOM 250 CD1 ILE A 169 1.508 0.328 -2.127 1.00 0.00 C ATOM 0 H ILE A 169 3.342 3.619 1.194 1.00 0.00 H new ATOM 0 HA ILE A 169 1.911 1.346 0.124 1.00 0.00 H new ATOM 0 HB ILE A 169 2.664 2.829 -1.872 1.00 0.00 H new ATOM 0 HG12 ILE A 169 3.299 0.818 -3.177 1.00 0.00 H new ATOM 0 HG13 ILE A 169 3.558 -0.070 -1.689 1.00 0.00 H new ATOM 0 HG21 ILE A 169 4.992 2.486 -2.592 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.894 3.380 -1.057 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.339 1.657 -1.057 1.00 0.00 H new ATOM 0 HD11 ILE A 169 1.381 -0.611 -2.666 1.00 0.00 H new ATOM 0 HD12 ILE A 169 1.176 0.203 -1.096 1.00 0.00 H new ATOM 0 HD13 ILE A 169 0.914 1.105 -2.608 1.00 0.00 H new ATOM 262 N ILE A 170 4.926 2.006 1.251 1.00 0.00 N ATOM 263 CA ILE A 170 6.035 1.497 2.038 1.00 0.00 C ATOM 264 C ILE A 170 5.551 1.128 3.435 1.00 0.00 C ATOM 265 O ILE A 170 6.151 0.292 4.110 1.00 0.00 O ATOM 266 CB ILE A 170 7.171 2.531 2.153 1.00 0.00 C ATOM 267 CG1 ILE A 170 7.522 3.095 0.774 1.00 0.00 C ATOM 268 CG2 ILE A 170 8.395 1.902 2.804 1.00 0.00 C ATOM 269 CD1 ILE A 170 7.039 4.514 0.561 1.00 0.00 C ATOM 0 H ILE A 170 4.992 2.999 1.028 1.00 0.00 H new ATOM 0 HA ILE A 170 6.424 0.615 1.530 1.00 0.00 H new ATOM 0 HB ILE A 170 6.831 3.353 2.782 1.00 0.00 H new ATOM 0 HG12 ILE A 170 8.604 3.064 0.642 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.089 2.453 0.007 1.00 0.00 H new ATOM 0 HG21 ILE A 170 9.189 2.645 2.879 1.00 0.00 H new ATOM 0 HG22 ILE A 170 8.135 1.547 3.801 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.738 1.063 2.199 1.00 0.00 H new ATOM 0 HD11 ILE A 170 7.323 4.849 -0.437 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.954 4.548 0.661 1.00 0.00 H new ATOM 0 HD13 ILE A 170 7.492 5.168 1.306 1.00 0.00 H new ATOM 281 N LEU A 171 4.438 1.735 3.854 1.00 0.00 N ATOM 282 CA LEU A 171 3.861 1.436 5.158 1.00 0.00 C ATOM 283 C LEU A 171 3.387 -0.010 5.163 1.00 0.00 C ATOM 284 O LEU A 171 3.939 -0.859 5.862 1.00 0.00 O ATOM 285 CB LEU A 171 2.694 2.380 5.457 1.00 0.00 C ATOM 286 CG LEU A 171 2.825 3.180 6.754 1.00 0.00 C ATOM 287 CD1 LEU A 171 2.038 4.478 6.660 1.00 0.00 C ATOM 288 CD2 LEU A 171 2.355 2.350 7.942 1.00 0.00 C ATOM 0 H LEU A 171 3.925 2.430 3.311 1.00 0.00 H new ATOM 0 HA LEU A 171 4.615 1.579 5.932 1.00 0.00 H new ATOM 0 HB2 LEU A 171 2.589 3.078 4.626 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.775 1.795 5.500 1.00 0.00 H new ATOM 0 HG LEU A 171 3.876 3.427 6.904 1.00 0.00 H new ATOM 0 HD11 LEU A 171 2.142 5.035 7.591 1.00 0.00 H new ATOM 0 HD12 LEU A 171 2.422 5.077 5.834 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.985 4.254 6.487 1.00 0.00 H new ATOM 0 HD21 LEU A 171 2.455 2.935 8.857 1.00 0.00 H new ATOM 0 HD22 LEU A 171 1.310 2.072 7.801 1.00 0.00 H new ATOM 0 HD23 LEU A 171 2.963 1.449 8.019 1.00 0.00 H new ATOM 300 N ASP A 172 2.378 -0.283 4.341 1.00 0.00 N ATOM 301 CA ASP A 172 1.840 -1.627 4.202 1.00 0.00 C ATOM 302 C ASP A 172 2.763 -2.496 3.344 1.00 0.00 C ATOM 303 O ASP A 172 2.418 -3.628 3.006 1.00 0.00 O ATOM 304 CB ASP A 172 0.444 -1.583 3.581 1.00 0.00 C ATOM 305 CG ASP A 172 -0.209 -2.951 3.530 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.757 -3.386 4.565 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.171 -3.587 2.456 1.00 0.00 O ATOM 0 H ASP A 172 1.916 0.416 3.759 1.00 0.00 H new ATOM 0 HA ASP A 172 1.772 -2.067 5.197 1.00 0.00 H new ATOM 0 HB2 ASP A 172 -0.185 -0.904 4.156 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.511 -1.177 2.572 1.00 0.00 H new ATOM 312 N ALA A 173 3.941 -1.968 2.995 1.00 0.00 N ATOM 313 CA ALA A 173 4.892 -2.714 2.186 1.00 0.00 C ATOM 314 C ALA A 173 5.470 -3.851 3.013 1.00 0.00 C ATOM 315 O ALA A 173 5.442 -5.014 2.607 1.00 0.00 O ATOM 316 CB ALA A 173 6.004 -1.806 1.684 1.00 0.00 C ATOM 0 H ALA A 173 4.251 -1.033 3.261 1.00 0.00 H new ATOM 0 HA ALA A 173 4.376 -3.122 1.317 1.00 0.00 H new ATOM 0 HB1 ALA A 173 6.703 -2.386 1.081 1.00 0.00 H new ATOM 0 HB2 ALA A 173 5.576 -1.008 1.077 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.531 -1.372 2.534 1.00 0.00 H new ATOM 322 N GLY A 174 5.954 -3.503 4.199 1.00 0.00 N ATOM 323 CA GLY A 174 6.491 -4.494 5.107 1.00 0.00 C ATOM 324 C GLY A 174 5.520 -4.764 6.240 1.00 0.00 C ATOM 325 O GLY A 174 5.596 -5.793 6.911 1.00 0.00 O ATOM 0 H GLY A 174 5.983 -2.545 4.548 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.693 -5.419 4.566 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.442 -4.147 5.511 1.00 0.00 H new ATOM 329 N TYR A 175 4.593 -3.821 6.441 1.00 0.00 N ATOM 330 CA TYR A 175 3.575 -3.921 7.482 1.00 0.00 C ATOM 331 C TYR A 175 4.145 -3.634 8.869 1.00 0.00 C ATOM 332 O TYR A 175 3.398 -3.483 9.835 1.00 0.00 O ATOM 333 CB TYR A 175 2.922 -5.304 7.466 1.00 0.00 C ATOM 334 CG TYR A 175 1.594 -5.356 8.187 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.513 -4.602 7.749 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.423 -6.159 9.307 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.702 -4.646 8.406 1.00 0.00 C ATOM 338 CE2 TYR A 175 0.211 -6.210 9.970 1.00 0.00 C ATOM 339 CZ TYR A 175 -0.847 -5.452 9.515 1.00 0.00 C ATOM 340 OH TYR A 175 -2.056 -5.499 10.173 1.00 0.00 O ATOM 0 H TYR A 175 4.531 -2.969 5.884 1.00 0.00 H new ATOM 0 HA TYR A 175 2.822 -3.163 7.266 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.777 -5.616 6.432 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.602 -6.023 7.923 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.624 -3.970 6.880 1.00 0.00 H new ATOM 0 HD2 TYR A 175 2.250 -6.753 9.666 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.533 -4.053 8.053 1.00 0.00 H new ATOM 0 HE2 TYR A 175 0.094 -6.840 10.839 1.00 0.00 H new ATOM 0 HH TYR A 175 -1.991 -6.115 10.932 1.00 0.00 H new ATOM 350 N PHE A 176 5.464 -3.551 8.964 1.00 0.00 N ATOM 351 CA PHE A 176 6.120 -3.272 10.230 1.00 0.00 C ATOM 352 C PHE A 176 6.439 -1.783 10.357 1.00 0.00 C ATOM 353 O PHE A 176 6.996 -1.341 11.363 1.00 0.00 O ATOM 354 CB PHE A 176 7.403 -4.090 10.340 1.00 0.00 C ATOM 355 CG PHE A 176 7.189 -5.569 10.181 1.00 0.00 C ATOM 356 CD1 PHE A 176 6.201 -6.222 10.900 1.00 0.00 C ATOM 357 CD2 PHE A 176 7.976 -6.304 9.310 1.00 0.00 C ATOM 358 CE1 PHE A 176 6.002 -7.582 10.752 1.00 0.00 C ATOM 359 CE2 PHE A 176 7.782 -7.663 9.158 1.00 0.00 C ATOM 360 CZ PHE A 176 6.793 -8.304 9.881 1.00 0.00 C ATOM 0 H PHE A 176 6.101 -3.673 8.177 1.00 0.00 H new ATOM 0 HA PHE A 176 5.444 -3.550 11.039 1.00 0.00 H new ATOM 0 HB2 PHE A 176 8.107 -3.750 9.581 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.863 -3.900 11.310 1.00 0.00 H new ATOM 0 HD1 PHE A 176 5.580 -5.662 11.583 1.00 0.00 H new ATOM 0 HD2 PHE A 176 8.750 -5.809 8.743 1.00 0.00 H new ATOM 0 HE1 PHE A 176 5.228 -8.079 11.318 1.00 0.00 H new ATOM 0 HE2 PHE A 176 8.402 -8.224 8.475 1.00 0.00 H new ATOM 0 HZ PHE A 176 6.640 -9.367 9.765 1.00 0.00 H new ATOM 370 N LEU A 177 6.083 -1.015 9.330 1.00 0.00 N ATOM 371 CA LEU A 177 6.329 0.421 9.320 1.00 0.00 C ATOM 372 C LEU A 177 5.614 1.114 10.481 1.00 0.00 C ATOM 373 O LEU A 177 6.220 1.902 11.208 1.00 0.00 O ATOM 374 CB LEU A 177 5.871 1.020 7.989 1.00 0.00 C ATOM 375 CG LEU A 177 6.990 1.291 6.980 1.00 0.00 C ATOM 376 CD1 LEU A 177 7.690 2.603 7.300 1.00 0.00 C ATOM 377 CD2 LEU A 177 7.990 0.143 6.958 1.00 0.00 C ATOM 0 H LEU A 177 5.621 -1.367 8.491 1.00 0.00 H new ATOM 0 HA LEU A 177 7.400 0.582 9.439 1.00 0.00 H new ATOM 0 HB2 LEU A 177 5.148 0.343 7.533 1.00 0.00 H new ATOM 0 HB3 LEU A 177 5.349 1.956 8.190 1.00 0.00 H new ATOM 0 HG LEU A 177 6.543 1.370 5.989 1.00 0.00 H new ATOM 0 HD11 LEU A 177 8.482 2.779 6.573 1.00 0.00 H new ATOM 0 HD12 LEU A 177 6.969 3.420 7.257 1.00 0.00 H new ATOM 0 HD13 LEU A 177 8.120 2.551 8.300 1.00 0.00 H new ATOM 0 HD21 LEU A 177 8.775 0.359 6.234 1.00 0.00 H new ATOM 0 HD22 LEU A 177 8.431 0.026 7.948 1.00 0.00 H new ATOM 0 HD23 LEU A 177 7.480 -0.778 6.677 1.00 0.00 H new ATOM 389 N PRO A 178 4.311 0.833 10.669 1.00 0.00 N ATOM 390 CA PRO A 178 3.518 1.438 11.745 1.00 0.00 C ATOM 391 C PRO A 178 4.244 1.428 13.088 1.00 0.00 C ATOM 392 O PRO A 178 4.545 2.483 13.647 1.00 0.00 O ATOM 393 CB PRO A 178 2.274 0.553 11.798 1.00 0.00 C ATOM 394 CG PRO A 178 2.112 0.053 10.405 1.00 0.00 C ATOM 395 CD PRO A 178 3.505 -0.093 9.848 1.00 0.00 C ATOM 0 HA PRO A 178 3.305 2.490 11.554 1.00 0.00 H new ATOM 0 HB2 PRO A 178 2.402 -0.269 12.502 1.00 0.00 H new ATOM 0 HB3 PRO A 178 1.399 1.117 12.121 1.00 0.00 H new ATOM 0 HG2 PRO A 178 1.585 -0.901 10.392 1.00 0.00 H new ATOM 0 HG3 PRO A 178 1.524 0.749 9.807 1.00 0.00 H new ATOM 0 HD2 PRO A 178 3.864 -1.119 9.932 1.00 0.00 H new ATOM 0 HD3 PRO A 178 3.543 0.172 8.791 1.00 0.00 H new ATOM 403 N LEU A 179 4.520 0.233 13.602 1.00 0.00 N ATOM 404 CA LEU A 179 5.208 0.093 14.880 1.00 0.00 C ATOM 405 C LEU A 179 4.339 0.622 16.017 1.00 0.00 C ATOM 406 O LEU A 179 4.702 1.575 16.706 1.00 0.00 O ATOM 407 CB LEU A 179 6.553 0.829 14.848 1.00 0.00 C ATOM 408 CG LEU A 179 7.772 -0.038 15.164 1.00 0.00 C ATOM 409 CD1 LEU A 179 9.002 0.489 14.441 1.00 0.00 C ATOM 410 CD2 LEU A 179 8.015 -0.087 16.665 1.00 0.00 C ATOM 0 H LEU A 179 4.278 -0.651 13.154 1.00 0.00 H new ATOM 0 HA LEU A 179 5.397 -0.966 15.055 1.00 0.00 H new ATOM 0 HB2 LEU A 179 6.686 1.269 13.860 1.00 0.00 H new ATOM 0 HB3 LEU A 179 6.517 1.652 15.562 1.00 0.00 H new ATOM 0 HG LEU A 179 7.575 -1.051 14.814 1.00 0.00 H new ATOM 0 HD11 LEU A 179 9.860 -0.140 14.677 1.00 0.00 H new ATOM 0 HD12 LEU A 179 8.826 0.474 13.365 1.00 0.00 H new ATOM 0 HD13 LEU A 179 9.202 1.511 14.761 1.00 0.00 H new ATOM 0 HD21 LEU A 179 8.886 -0.708 16.872 1.00 0.00 H new ATOM 0 HD22 LEU A 179 8.192 0.922 17.038 1.00 0.00 H new ATOM 0 HD23 LEU A 179 7.141 -0.510 17.161 1.00 0.00 H new ATOM 422 N ARG A 180 3.183 -0.005 16.202 1.00 0.00 N ATOM 423 CA ARG A 180 2.254 0.399 17.252 1.00 0.00 C ATOM 424 C ARG A 180 1.750 1.818 17.012 1.00 0.00 C ATOM 425 O ARG A 180 1.742 2.649 17.923 1.00 0.00 O ATOM 426 CB ARG A 180 2.930 0.308 18.622 1.00 0.00 C ATOM 427 CG ARG A 180 3.439 -1.085 18.958 1.00 0.00 C ATOM 428 CD ARG A 180 4.951 -1.173 18.835 1.00 0.00 C ATOM 429 NE ARG A 180 5.422 -2.556 18.854 1.00 0.00 N ATOM 430 CZ ARG A 180 5.207 -3.426 17.871 1.00 0.00 C ATOM 431 NH1 ARG A 180 4.533 -3.059 16.787 1.00 0.00 N ATOM 432 NH2 ARG A 180 5.665 -4.666 17.971 1.00 0.00 N ATOM 0 H ARG A 180 2.866 -0.795 15.639 1.00 0.00 H new ATOM 0 HA ARG A 180 1.401 -0.279 17.231 1.00 0.00 H new ATOM 0 HB2 ARG A 180 3.765 1.008 18.653 1.00 0.00 H new ATOM 0 HB3 ARG A 180 2.222 0.622 19.389 1.00 0.00 H new ATOM 0 HG2 ARG A 180 3.140 -1.347 19.973 1.00 0.00 H new ATOM 0 HG3 ARG A 180 2.976 -1.813 18.291 1.00 0.00 H new ATOM 0 HD2 ARG A 180 5.268 -0.695 17.908 1.00 0.00 H new ATOM 0 HD3 ARG A 180 5.414 -0.621 19.653 1.00 0.00 H new ATOM 0 HE ARG A 180 5.947 -2.873 19.669 1.00 0.00 H new ATOM 0 HH11 ARG A 180 4.178 -2.106 16.706 1.00 0.00 H new ATOM 0 HH12 ARG A 180 4.371 -3.730 16.036 1.00 0.00 H new ATOM 0 HH21 ARG A 180 6.182 -4.953 18.802 1.00 0.00 H new ATOM 0 HH22 ARG A 180 5.500 -5.333 17.217 1.00 0.00 H new HETATM 446 N HSL A 181 1.314 2.083 15.727 1.00 0.00 N HETATM 447 CA HSL A 181 0.805 3.380 15.335 1.00 0.00 C HETATM 448 C HSL A 181 -0.645 3.316 14.874 1.00 0.00 C HETATM 449 O HSL A 181 -1.538 2.658 15.356 1.00 0.00 O HETATM 450 CB HSL A 181 1.517 3.990 14.138 1.00 0.00 C HETATM 451 CG HSL A 181 0.398 4.767 13.462 1.00 0.00 C HETATM 452 OD HSL A 181 -0.800 4.123 13.813 1.00 0.00 O HETATM 0 HG3 HSL A 181 0.392 5.806 13.792 1.00 0.00 H new HETATM 0 HG2 HSL A 181 0.531 4.777 12.380 1.00 0.00 H new HETATM 0 HB3 HSL A 181 2.339 4.639 14.440 1.00 0.00 H new HETATM 0 HB2 HSL A 181 1.938 3.228 13.482 1.00 0.00 H new HETATM 0 HA HSL A 181 0.951 3.972 16.238 1.00 0.00 H new TER 459 HSL A 181