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= -0.0798 K(o=-0.08,f=-1.1) 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 6.274 -6.027 -5.446 1.00 0.00 N ATOM 2 CA PHE A 155 6.486 -5.208 -6.670 1.00 0.00 C ATOM 3 C PHE A 155 5.398 -4.149 -6.825 1.00 0.00 C ATOM 4 O PHE A 155 5.635 -2.963 -6.604 1.00 0.00 O ATOM 5 CB PHE A 155 6.499 -6.127 -7.903 1.00 0.00 C ATOM 6 CG PHE A 155 6.326 -7.588 -7.591 1.00 0.00 C ATOM 7 CD1 PHE A 155 5.062 -8.128 -7.412 1.00 0.00 C ATOM 8 CD2 PHE A 155 7.429 -8.418 -7.474 1.00 0.00 C ATOM 9 CE1 PHE A 155 4.902 -9.469 -7.123 1.00 0.00 C ATOM 10 CE2 PHE A 155 7.275 -9.761 -7.186 1.00 0.00 C ATOM 11 CZ PHE A 155 6.010 -10.287 -7.010 1.00 0.00 C ATOM 0 HA PHE A 155 7.443 -4.695 -6.579 1.00 0.00 H new ATOM 0 HB2 PHE A 155 5.704 -5.816 -8.581 1.00 0.00 H new ATOM 0 HB3 PHE A 155 7.442 -5.990 -8.433 1.00 0.00 H new ATOM 0 HD1 PHE A 155 4.193 -7.493 -7.499 1.00 0.00 H new ATOM 0 HD2 PHE A 155 8.420 -8.011 -7.609 1.00 0.00 H new ATOM 0 HE1 PHE A 155 3.912 -9.878 -6.985 1.00 0.00 H new ATOM 0 HE2 PHE A 155 8.143 -10.398 -7.099 1.00 0.00 H new ATOM 0 HZ PHE A 155 5.887 -11.336 -6.784 1.00 0.00 H new ATOM 23 N LEU A 156 4.208 -4.588 -7.219 1.00 0.00 N ATOM 24 CA LEU A 156 3.087 -3.687 -7.422 1.00 0.00 C ATOM 25 C LEU A 156 1.778 -4.466 -7.525 1.00 0.00 C ATOM 26 O LEU A 156 1.673 -5.414 -8.303 1.00 0.00 O ATOM 27 CB LEU A 156 3.309 -2.873 -8.693 1.00 0.00 C ATOM 28 CG LEU A 156 3.366 -3.696 -9.982 1.00 0.00 C ATOM 29 CD1 LEU A 156 1.999 -3.761 -10.640 1.00 0.00 C ATOM 30 CD2 LEU A 156 4.393 -3.116 -10.943 1.00 0.00 C ATOM 0 H LEU A 156 3.997 -5.569 -7.404 1.00 0.00 H new ATOM 0 HA LEU A 156 3.020 -3.015 -6.566 1.00 0.00 H new ATOM 0 HB2 LEU A 156 2.508 -2.140 -8.782 1.00 0.00 H new ATOM 0 HB3 LEU A 156 4.241 -2.316 -8.593 1.00 0.00 H new ATOM 0 HG LEU A 156 3.670 -4.711 -9.724 1.00 0.00 H new ATOM 0 HD11 LEU A 156 2.063 -4.351 -11.554 1.00 0.00 H new ATOM 0 HD12 LEU A 156 1.288 -4.226 -9.957 1.00 0.00 H new ATOM 0 HD13 LEU A 156 1.663 -2.753 -10.882 1.00 0.00 H new ATOM 0 HD21 LEU A 156 4.419 -3.715 -11.853 1.00 0.00 H new ATOM 0 HD22 LEU A 156 4.120 -2.090 -11.191 1.00 0.00 H new ATOM 0 HD23 LEU A 156 5.377 -3.127 -10.474 1.00 0.00 H new ATOM 42 N GLN A 157 0.784 -4.063 -6.743 1.00 0.00 N ATOM 43 CA GLN A 157 -0.511 -4.731 -6.762 1.00 0.00 C ATOM 44 C GLN A 157 -1.238 -4.448 -8.068 1.00 0.00 C ATOM 45 O GLN A 157 -1.766 -5.354 -8.713 1.00 0.00 O ATOM 46 CB GLN A 157 -1.366 -4.282 -5.576 1.00 0.00 C ATOM 47 CG GLN A 157 -2.249 -5.384 -5.012 1.00 0.00 C ATOM 48 CD GLN A 157 -3.158 -4.892 -3.902 1.00 0.00 C ATOM 49 OE1 GLN A 157 -2.817 -3.962 -3.171 1.00 0.00 O ATOM 50 NE2 GLN A 157 -4.322 -5.516 -3.771 1.00 0.00 N ATOM 0 H GLN A 157 0.849 -3.281 -6.091 1.00 0.00 H new ATOM 0 HA GLN A 157 -0.341 -5.805 -6.682 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -0.712 -3.912 -4.787 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -1.994 -3.447 -5.887 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -2.856 -5.805 -5.814 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -1.621 -6.189 -4.632 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -4.563 -6.282 -4.400 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -4.975 -5.229 -3.042 1.00 0.00 H new ATOM 59 N SER A 158 -1.246 -3.182 -8.454 1.00 0.00 N ATOM 60 CA SER A 158 -1.888 -2.754 -9.687 1.00 0.00 C ATOM 61 C SER A 158 -1.418 -1.351 -10.042 1.00 0.00 C ATOM 62 O SER A 158 -2.224 -0.452 -10.284 1.00 0.00 O ATOM 63 CB SER A 158 -3.409 -2.788 -9.546 1.00 0.00 C ATOM 64 OG SER A 158 -4.035 -2.917 -10.811 1.00 0.00 O ATOM 0 H SER A 158 -0.811 -2.426 -7.925 1.00 0.00 H new ATOM 0 HA SER A 158 -1.610 -3.440 -10.487 1.00 0.00 H new ATOM 0 HB2 SER A 158 -3.700 -3.621 -8.906 1.00 0.00 H new ATOM 0 HB3 SER A 158 -3.753 -1.876 -9.058 1.00 0.00 H new ATOM 0 HG SER A 158 -5.008 -2.938 -10.694 1.00 0.00 H new ATOM 70 N ASP A 159 -0.097 -1.181 -10.053 1.00 0.00 N ATOM 71 CA ASP A 159 0.534 0.105 -10.360 1.00 0.00 C ATOM 72 C ASP A 159 0.672 0.972 -9.107 1.00 0.00 C ATOM 73 O ASP A 159 1.536 1.847 -9.052 1.00 0.00 O ATOM 74 CB ASP A 159 -0.250 0.864 -11.436 1.00 0.00 C ATOM 75 CG ASP A 159 0.659 1.577 -12.420 1.00 0.00 C ATOM 76 OD1 ASP A 159 1.032 0.958 -13.439 1.00 0.00 O ATOM 77 OD2 ASP A 159 0.998 2.752 -12.169 1.00 0.00 O ATOM 0 H ASP A 159 0.567 -1.929 -9.850 1.00 0.00 H new ATOM 0 HA ASP A 159 1.532 -0.111 -10.742 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -0.889 0.166 -11.976 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -0.906 1.592 -10.958 1.00 0.00 H new ATOM 82 N VAL A 160 -0.170 0.727 -8.100 1.00 0.00 N ATOM 83 CA VAL A 160 -0.123 1.489 -6.848 1.00 0.00 C ATOM 84 C VAL A 160 -0.571 2.939 -7.053 1.00 0.00 C ATOM 85 O VAL A 160 -1.490 3.416 -6.386 1.00 0.00 O ATOM 86 CB VAL A 160 1.290 1.467 -6.223 1.00 0.00 C ATOM 87 CG1 VAL A 160 1.347 2.339 -4.976 1.00 0.00 C ATOM 88 CG2 VAL A 160 1.705 0.040 -5.898 1.00 0.00 C ATOM 0 H VAL A 160 -0.892 0.007 -8.126 1.00 0.00 H new ATOM 0 HA VAL A 160 -0.817 1.003 -6.162 1.00 0.00 H new ATOM 0 HB VAL A 160 1.991 1.874 -6.952 1.00 0.00 H new ATOM 0 HG11 VAL A 160 2.352 2.307 -4.555 1.00 0.00 H new ATOM 0 HG12 VAL A 160 1.097 3.367 -5.239 1.00 0.00 H new ATOM 0 HG13 VAL A 160 0.633 1.969 -4.240 1.00 0.00 H new ATOM 0 HG21 VAL A 160 2.703 0.042 -5.459 1.00 0.00 H new ATOM 0 HG22 VAL A 160 0.998 -0.392 -5.190 1.00 0.00 H new ATOM 0 HG23 VAL A 160 1.713 -0.554 -6.812 1.00 0.00 H new ATOM 98 N PHE A 161 0.079 3.630 -7.986 1.00 0.00 N ATOM 99 CA PHE A 161 -0.247 5.020 -8.297 1.00 0.00 C ATOM 100 C PHE A 161 -1.575 5.117 -9.045 1.00 0.00 C ATOM 101 O PHE A 161 -2.005 6.204 -9.430 1.00 0.00 O ATOM 102 CB PHE A 161 0.872 5.650 -9.129 1.00 0.00 C ATOM 103 CG PHE A 161 2.184 5.733 -8.401 1.00 0.00 C ATOM 104 CD1 PHE A 161 3.074 4.671 -8.426 1.00 0.00 C ATOM 105 CD2 PHE A 161 2.525 6.874 -7.692 1.00 0.00 C ATOM 106 CE1 PHE A 161 4.281 4.746 -7.757 1.00 0.00 C ATOM 107 CE2 PHE A 161 3.731 6.953 -7.020 1.00 0.00 C ATOM 108 CZ PHE A 161 4.610 5.889 -7.054 1.00 0.00 C ATOM 0 H PHE A 161 0.841 3.246 -8.544 1.00 0.00 H new ATOM 0 HA PHE A 161 -0.344 5.565 -7.358 1.00 0.00 H new ATOM 0 HB2 PHE A 161 1.007 5.069 -10.041 1.00 0.00 H new ATOM 0 HB3 PHE A 161 0.569 6.652 -9.432 1.00 0.00 H new ATOM 0 HD1 PHE A 161 2.822 3.775 -8.974 1.00 0.00 H new ATOM 0 HD2 PHE A 161 1.842 7.710 -7.664 1.00 0.00 H new ATOM 0 HE1 PHE A 161 4.966 3.912 -7.784 1.00 0.00 H new ATOM 0 HE2 PHE A 161 3.985 7.846 -6.469 1.00 0.00 H new ATOM 0 HZ PHE A 161 5.553 5.950 -6.532 1.00 0.00 H new ATOM 118 N PHE A 162 -2.218 3.969 -9.240 1.00 0.00 N ATOM 119 CA PHE A 162 -3.497 3.890 -9.931 1.00 0.00 C ATOM 120 C PHE A 162 -4.127 2.519 -9.700 1.00 0.00 C ATOM 121 O PHE A 162 -5.060 2.132 -10.402 1.00 0.00 O ATOM 122 CB PHE A 162 -3.324 4.131 -11.432 1.00 0.00 C ATOM 123 CG PHE A 162 -3.851 5.458 -11.934 1.00 0.00 C ATOM 124 CD1 PHE A 162 -4.180 6.488 -11.060 1.00 0.00 C ATOM 125 CD2 PHE A 162 -4.016 5.669 -13.295 1.00 0.00 C ATOM 126 CE1 PHE A 162 -4.660 7.695 -11.536 1.00 0.00 C ATOM 127 CE2 PHE A 162 -4.496 6.874 -13.774 1.00 0.00 C ATOM 128 CZ PHE A 162 -4.818 7.887 -12.894 1.00 0.00 C ATOM 0 H PHE A 162 -1.864 3.067 -8.922 1.00 0.00 H new ATOM 0 HA PHE A 162 -4.150 4.665 -9.530 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -2.264 4.063 -11.675 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -3.827 3.330 -11.973 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -4.059 6.344 -9.996 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -3.766 4.881 -13.990 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -4.911 8.487 -10.846 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -4.619 7.022 -14.837 1.00 0.00 H new ATOM 0 HZ PHE A 162 -5.193 8.829 -13.267 1.00 0.00 H new ATOM 138 N LEU A 163 -3.627 1.800 -8.695 1.00 0.00 N ATOM 139 CA LEU A 163 -4.160 0.493 -8.356 1.00 0.00 C ATOM 140 C LEU A 163 -5.571 0.661 -7.818 1.00 0.00 C ATOM 141 O LEU A 163 -6.350 -0.290 -7.764 1.00 0.00 O ATOM 142 CB LEU A 163 -3.250 -0.192 -7.321 1.00 0.00 C ATOM 143 CG LEU A 163 -3.951 -1.014 -6.228 1.00 0.00 C ATOM 144 CD1 LEU A 163 -4.489 -2.320 -6.793 1.00 0.00 C ATOM 145 CD2 LEU A 163 -2.990 -1.293 -5.080 1.00 0.00 C ATOM 0 H LEU A 163 -2.853 2.106 -8.105 1.00 0.00 H new ATOM 0 HA LEU A 163 -4.193 -0.140 -9.243 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -2.562 -0.849 -7.853 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -2.647 0.576 -6.836 1.00 0.00 H new ATOM 0 HG LEU A 163 -4.792 -0.433 -5.851 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -4.981 -2.884 -6.000 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -5.207 -2.106 -7.585 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -3.665 -2.907 -7.199 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -3.499 -1.876 -4.313 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -2.132 -1.853 -5.452 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -2.650 -0.350 -4.653 1.00 0.00 H new ATOM 157 N PHE A 164 -5.884 1.891 -7.416 1.00 0.00 N ATOM 158 CA PHE A 164 -7.199 2.215 -6.880 1.00 0.00 C ATOM 159 C PHE A 164 -7.620 1.185 -5.835 1.00 0.00 C ATOM 160 O PHE A 164 -8.655 0.534 -5.955 1.00 0.00 O ATOM 161 CB PHE A 164 -8.230 2.328 -8.017 1.00 0.00 C ATOM 162 CG PHE A 164 -8.571 1.030 -8.702 1.00 0.00 C ATOM 163 CD1 PHE A 164 -7.805 0.570 -9.762 1.00 0.00 C ATOM 164 CD2 PHE A 164 -9.664 0.280 -8.299 1.00 0.00 C ATOM 165 CE1 PHE A 164 -8.117 -0.615 -10.401 1.00 0.00 C ATOM 166 CE2 PHE A 164 -9.982 -0.906 -8.935 1.00 0.00 C ATOM 167 CZ PHE A 164 -9.208 -1.354 -9.986 1.00 0.00 C ATOM 0 H PHE A 164 -5.240 2.681 -7.453 1.00 0.00 H new ATOM 0 HA PHE A 164 -7.149 3.184 -6.383 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -9.146 2.760 -7.614 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -7.850 3.026 -8.763 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -6.953 1.145 -10.093 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -10.275 0.626 -7.478 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -7.509 -0.963 -11.223 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -10.836 -1.482 -8.609 1.00 0.00 H new ATOM 0 HZ PHE A 164 -9.455 -2.281 -10.483 1.00 0.00 H new ATOM 177 N LEU A 165 -6.789 1.042 -4.810 1.00 0.00 N ATOM 178 CA LEU A 165 -7.051 0.082 -3.739 1.00 0.00 C ATOM 179 C LEU A 165 -6.090 0.257 -2.569 1.00 0.00 C ATOM 180 O LEU A 165 -6.355 -0.217 -1.465 1.00 0.00 O ATOM 181 CB LEU A 165 -6.909 -1.342 -4.270 1.00 0.00 C ATOM 182 CG LEU A 165 -8.009 -2.312 -3.835 1.00 0.00 C ATOM 183 CD1 LEU A 165 -9.209 -2.208 -4.763 1.00 0.00 C ATOM 184 CD2 LEU A 165 -7.479 -3.738 -3.803 1.00 0.00 C ATOM 0 H LEU A 165 -5.928 1.577 -4.696 1.00 0.00 H new ATOM 0 HA LEU A 165 -8.067 0.264 -3.387 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -6.888 -1.306 -5.359 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -5.947 -1.739 -3.946 1.00 0.00 H new ATOM 0 HG LEU A 165 -8.329 -2.042 -2.829 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -9.981 -2.905 -4.438 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -9.603 -1.192 -4.736 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -8.904 -2.452 -5.781 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -8.275 -4.415 -3.492 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -7.132 -4.019 -4.797 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -6.651 -3.803 -3.097 1.00 0.00 H new ATOM 196 N LEU A 166 -4.961 0.907 -2.816 1.00 0.00 N ATOM 197 CA LEU A 166 -3.964 1.095 -1.781 1.00 0.00 C ATOM 198 C LEU A 166 -3.078 2.304 -2.085 1.00 0.00 C ATOM 199 O LEU A 166 -2.097 2.198 -2.820 1.00 0.00 O ATOM 200 CB LEU A 166 -3.123 -0.177 -1.676 1.00 0.00 C ATOM 201 CG LEU A 166 -2.850 -0.663 -0.252 1.00 0.00 C ATOM 202 CD1 LEU A 166 -4.154 -0.838 0.511 1.00 0.00 C ATOM 203 CD2 LEU A 166 -2.066 -1.966 -0.278 1.00 0.00 C ATOM 0 H LEU A 166 -4.717 1.310 -3.721 1.00 0.00 H new ATOM 0 HA LEU A 166 -4.461 1.288 -0.830 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -3.628 -0.973 -2.224 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -2.168 -0.004 -2.173 1.00 0.00 H new ATOM 0 HG LEU A 166 -2.251 0.089 0.262 1.00 0.00 H new ATOM 0 HD11 LEU A 166 -3.940 -1.184 1.522 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -4.679 0.116 0.558 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -4.778 -1.571 0.001 1.00 0.00 H new ATOM 0 HD21 LEU A 166 -1.880 -2.299 0.743 1.00 0.00 H new ATOM 0 HD22 LEU A 166 -2.640 -2.726 -0.808 1.00 0.00 H new ATOM 0 HD23 LEU A 166 -1.115 -1.809 -0.788 1.00 0.00 H new ATOM 215 N PRO A 167 -3.427 3.479 -1.523 1.00 0.00 N ATOM 216 CA PRO A 167 -2.673 4.719 -1.741 1.00 0.00 C ATOM 217 C PRO A 167 -1.238 4.696 -1.208 1.00 0.00 C ATOM 218 O PRO A 167 -0.389 5.430 -1.714 1.00 0.00 O ATOM 219 CB PRO A 167 -3.495 5.791 -1.014 1.00 0.00 C ATOM 220 CG PRO A 167 -4.362 5.050 -0.055 1.00 0.00 C ATOM 221 CD PRO A 167 -4.597 3.690 -0.650 1.00 0.00 C ATOM 0 HA PRO A 167 -2.549 4.896 -2.809 1.00 0.00 H new ATOM 0 HB2 PRO A 167 -2.847 6.495 -0.493 1.00 0.00 H new ATOM 0 HB3 PRO A 167 -4.094 6.370 -1.717 1.00 0.00 H new ATOM 0 HG2 PRO A 167 -3.880 4.968 0.919 1.00 0.00 H new ATOM 0 HG3 PRO A 167 -5.305 5.574 0.099 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -4.664 2.923 0.121 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -5.529 3.656 -1.215 1.00 0.00 H new ATOM 229 N PRO A 168 -0.924 3.882 -0.184 1.00 0.00 N ATOM 230 CA PRO A 168 0.416 3.827 0.369 1.00 0.00 C ATOM 231 C PRO A 168 1.267 2.735 -0.267 1.00 0.00 C ATOM 232 O PRO A 168 0.922 2.193 -1.317 1.00 0.00 O ATOM 233 CB PRO A 168 0.122 3.519 1.825 1.00 0.00 C ATOM 234 CG PRO A 168 -1.032 2.581 1.768 1.00 0.00 C ATOM 235 CD PRO A 168 -1.821 2.958 0.537 1.00 0.00 C ATOM 0 HA PRO A 168 0.993 4.737 0.203 1.00 0.00 H new ATOM 0 HB2 PRO A 168 0.981 3.065 2.318 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -0.125 4.423 2.382 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -0.691 1.547 1.710 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -1.646 2.664 2.665 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -2.064 2.083 -0.066 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -2.765 3.438 0.797 1.00 0.00 H new ATOM 243 N ILE A 169 2.379 2.423 0.377 1.00 0.00 N ATOM 244 CA ILE A 169 3.293 1.400 -0.114 1.00 0.00 C ATOM 245 C ILE A 169 4.312 1.027 0.954 1.00 0.00 C ATOM 246 O ILE A 169 4.627 -0.145 1.151 1.00 0.00 O ATOM 247 CB ILE A 169 4.031 1.874 -1.386 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.538 0.671 -2.184 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.180 2.816 -1.042 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.015 1.023 -3.577 1.00 0.00 C ATOM 0 H ILE A 169 2.674 2.866 1.247 1.00 0.00 H new ATOM 0 HA ILE A 169 2.696 0.522 -0.361 1.00 0.00 H new ATOM 0 HB ILE A 169 3.323 2.429 -2.001 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.356 0.202 -1.637 1.00 0.00 H new ATOM 0 HG13 ILE A 169 3.739 -0.067 -2.259 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.679 3.131 -1.958 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.790 3.691 -0.522 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.894 2.300 -0.400 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.359 0.121 -4.082 1.00 0.00 H new ATOM 0 HD12 ILE A 169 4.194 1.464 -4.142 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.835 1.738 -3.511 1.00 0.00 H new ATOM 262 N ILE A 170 4.821 2.048 1.632 1.00 0.00 N ATOM 263 CA ILE A 170 5.814 1.863 2.684 1.00 0.00 C ATOM 264 C ILE A 170 5.195 1.209 3.911 1.00 0.00 C ATOM 265 O ILE A 170 5.760 0.273 4.476 1.00 0.00 O ATOM 266 CB ILE A 170 6.450 3.203 3.104 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.741 4.068 1.875 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.721 2.955 3.904 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.772 5.218 1.700 1.00 0.00 C ATOM 0 H ILE A 170 4.560 3.021 1.470 1.00 0.00 H new ATOM 0 HA ILE A 170 6.588 1.214 2.274 1.00 0.00 H new ATOM 0 HB ILE A 170 5.744 3.741 3.737 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.753 4.465 1.952 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.712 3.440 0.984 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.160 3.909 4.194 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.482 2.379 4.798 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.433 2.399 3.294 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.040 5.787 0.810 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.760 4.828 1.591 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.818 5.868 2.574 1.00 0.00 H new ATOM 281 N LEU A 171 4.024 1.691 4.314 1.00 0.00 N ATOM 282 CA LEU A 171 3.341 1.124 5.467 1.00 0.00 C ATOM 283 C LEU A 171 2.954 -0.316 5.160 1.00 0.00 C ATOM 284 O LEU A 171 3.279 -1.237 5.910 1.00 0.00 O ATOM 285 CB LEU A 171 2.095 1.944 5.813 1.00 0.00 C ATOM 286 CG LEU A 171 2.355 3.424 6.112 1.00 0.00 C ATOM 287 CD1 LEU A 171 2.021 4.283 4.900 1.00 0.00 C ATOM 288 CD2 LEU A 171 1.548 3.873 7.322 1.00 0.00 C ATOM 0 H LEU A 171 3.534 2.464 3.864 1.00 0.00 H new ATOM 0 HA LEU A 171 4.011 1.147 6.327 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.391 1.875 4.983 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.611 1.493 6.680 1.00 0.00 H new ATOM 0 HG LEU A 171 3.414 3.547 6.338 1.00 0.00 H new ATOM 0 HD11 LEU A 171 2.212 5.331 5.133 1.00 0.00 H new ATOM 0 HD12 LEU A 171 2.641 3.979 4.057 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.970 4.155 4.642 1.00 0.00 H new ATOM 0 HD21 LEU A 171 1.745 4.927 7.520 1.00 0.00 H new ATOM 0 HD22 LEU A 171 0.485 3.734 7.123 1.00 0.00 H new ATOM 0 HD23 LEU A 171 1.835 3.281 8.191 1.00 0.00 H new ATOM 300 N ASP A 172 2.278 -0.498 4.031 1.00 0.00 N ATOM 301 CA ASP A 172 1.862 -1.817 3.579 1.00 0.00 C ATOM 302 C ASP A 172 3.040 -2.596 2.991 1.00 0.00 C ATOM 303 O ASP A 172 2.874 -3.726 2.531 1.00 0.00 O ATOM 304 CB ASP A 172 0.747 -1.694 2.541 1.00 0.00 C ATOM 305 CG ASP A 172 -0.541 -1.159 3.137 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.582 0.043 3.476 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.508 -1.940 3.262 1.00 0.00 O ATOM 0 H ASP A 172 2.005 0.262 3.407 1.00 0.00 H new ATOM 0 HA ASP A 172 1.487 -2.365 4.443 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.074 -1.034 1.737 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.560 -2.671 2.095 1.00 0.00 H new ATOM 312 N ALA A 173 4.233 -1.995 3.006 1.00 0.00 N ATOM 313 CA ALA A 173 5.419 -2.655 2.473 1.00 0.00 C ATOM 314 C ALA A 173 5.851 -3.768 3.413 1.00 0.00 C ATOM 315 O ALA A 173 5.841 -4.945 3.053 1.00 0.00 O ATOM 316 CB ALA A 173 6.551 -1.654 2.283 1.00 0.00 C ATOM 0 H ALA A 173 4.399 -1.060 3.379 1.00 0.00 H new ATOM 0 HA ALA A 173 5.176 -3.082 1.500 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.427 -2.166 1.885 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.237 -0.877 1.586 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.801 -1.201 3.242 1.00 0.00 H new ATOM 322 N GLY A 174 6.199 -3.384 4.634 1.00 0.00 N ATOM 323 CA GLY A 174 6.595 -4.353 5.633 1.00 0.00 C ATOM 324 C GLY A 174 5.474 -4.607 6.622 1.00 0.00 C ATOM 325 O GLY A 174 5.441 -5.641 7.289 1.00 0.00 O ATOM 0 H GLY A 174 6.214 -2.414 4.950 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.874 -5.288 5.147 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.477 -3.994 6.163 1.00 0.00 H new ATOM 329 N TYR A 175 4.548 -3.649 6.708 1.00 0.00 N ATOM 330 CA TYR A 175 3.402 -3.741 7.611 1.00 0.00 C ATOM 331 C TYR A 175 3.811 -3.485 9.062 1.00 0.00 C ATOM 332 O TYR A 175 3.083 -2.834 9.812 1.00 0.00 O ATOM 333 CB TYR A 175 2.725 -5.110 7.491 1.00 0.00 C ATOM 334 CG TYR A 175 1.227 -5.065 7.697 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.687 -4.825 8.956 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.352 -5.262 6.636 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.680 -4.784 9.149 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.016 -5.222 6.822 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.527 -4.982 8.080 1.00 0.00 C ATOM 340 OH TYR A 175 -2.891 -4.940 8.268 1.00 0.00 O ATOM 0 H TYR A 175 4.572 -2.792 6.156 1.00 0.00 H new ATOM 0 HA TYR A 175 2.692 -2.968 7.316 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.935 -5.525 6.505 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.164 -5.788 8.223 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.347 -4.668 9.796 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.748 -5.450 5.649 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.083 -4.598 10.133 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.682 -5.378 5.986 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.344 -5.098 7.413 1.00 0.00 H new ATOM 350 N PHE A 176 4.979 -3.990 9.452 1.00 0.00 N ATOM 351 CA PHE A 176 5.479 -3.803 10.808 1.00 0.00 C ATOM 352 C PHE A 176 6.376 -2.566 10.889 1.00 0.00 C ATOM 353 O PHE A 176 6.921 -2.251 11.946 1.00 0.00 O ATOM 354 CB PHE A 176 6.258 -5.042 11.256 1.00 0.00 C ATOM 355 CG PHE A 176 5.929 -5.490 12.651 1.00 0.00 C ATOM 356 CD1 PHE A 176 6.434 -4.810 13.747 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.117 -6.592 12.865 1.00 0.00 C ATOM 358 CE1 PHE A 176 6.135 -5.222 15.032 1.00 0.00 C ATOM 359 CE2 PHE A 176 4.814 -7.008 14.147 1.00 0.00 C ATOM 360 CZ PHE A 176 5.324 -6.323 15.233 1.00 0.00 C ATOM 0 H PHE A 176 5.596 -4.532 8.847 1.00 0.00 H new ATOM 0 HA PHE A 176 4.626 -3.656 11.471 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.054 -5.859 10.564 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.326 -4.831 11.194 1.00 0.00 H new ATOM 0 HD1 PHE A 176 7.068 -3.949 13.596 1.00 0.00 H new ATOM 0 HD2 PHE A 176 4.716 -7.132 12.020 1.00 0.00 H new ATOM 0 HE1 PHE A 176 6.535 -4.684 15.879 1.00 0.00 H new ATOM 0 HE2 PHE A 176 4.179 -7.868 14.300 1.00 0.00 H new ATOM 0 HZ PHE A 176 5.090 -6.647 16.236 1.00 0.00 H new ATOM 370 N LEU A 177 6.519 -1.868 9.762 1.00 0.00 N ATOM 371 CA LEU A 177 7.340 -0.667 9.697 1.00 0.00 C ATOM 372 C LEU A 177 6.603 0.539 10.288 1.00 0.00 C ATOM 373 O LEU A 177 7.178 1.301 11.064 1.00 0.00 O ATOM 374 CB LEU A 177 7.750 -0.390 8.241 1.00 0.00 C ATOM 375 CG LEU A 177 7.715 1.078 7.804 1.00 0.00 C ATOM 376 CD1 LEU A 177 8.674 1.906 8.646 1.00 0.00 C ATOM 377 CD2 LEU A 177 8.054 1.206 6.325 1.00 0.00 C ATOM 0 H LEU A 177 6.073 -2.119 8.880 1.00 0.00 H new ATOM 0 HA LEU A 177 8.238 -0.832 10.293 1.00 0.00 H new ATOM 0 HB2 LEU A 177 8.760 -0.770 8.090 1.00 0.00 H new ATOM 0 HB3 LEU A 177 7.093 -0.960 7.584 1.00 0.00 H new ATOM 0 HG LEU A 177 6.705 1.458 7.957 1.00 0.00 H new ATOM 0 HD11 LEU A 177 8.637 2.946 8.323 1.00 0.00 H new ATOM 0 HD12 LEU A 177 8.386 1.842 9.695 1.00 0.00 H new ATOM 0 HD13 LEU A 177 9.688 1.524 8.524 1.00 0.00 H new ATOM 0 HD21 LEU A 177 8.024 2.256 6.034 1.00 0.00 H new ATOM 0 HD22 LEU A 177 9.053 0.808 6.145 1.00 0.00 H new ATOM 0 HD23 LEU A 177 7.328 0.645 5.736 1.00 0.00 H new ATOM 389 N PRO A 178 5.319 0.738 9.923 1.00 0.00 N ATOM 390 CA PRO A 178 4.525 1.864 10.418 1.00 0.00 C ATOM 391 C PRO A 178 4.721 2.122 11.911 1.00 0.00 C ATOM 392 O PRO A 178 5.294 3.139 12.300 1.00 0.00 O ATOM 393 CB PRO A 178 3.092 1.427 10.125 1.00 0.00 C ATOM 394 CG PRO A 178 3.204 0.576 8.909 1.00 0.00 C ATOM 395 CD PRO A 178 4.544 -0.109 8.991 1.00 0.00 C ATOM 0 HA PRO A 178 4.809 2.804 9.944 1.00 0.00 H new ATOM 0 HB2 PRO A 178 2.668 0.871 10.961 1.00 0.00 H new ATOM 0 HB3 PRO A 178 2.443 2.285 9.951 1.00 0.00 H new ATOM 0 HG2 PRO A 178 2.396 -0.155 8.871 1.00 0.00 H new ATOM 0 HG3 PRO A 178 3.131 1.180 8.004 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.449 -1.129 9.363 1.00 0.00 H new ATOM 0 HD3 PRO A 178 5.023 -0.169 8.014 1.00 0.00 H new ATOM 403 N LEU A 179 4.239 1.204 12.746 1.00 0.00 N ATOM 404 CA LEU A 179 4.365 1.354 14.189 1.00 0.00 C ATOM 405 C LEU A 179 3.645 2.617 14.652 1.00 0.00 C ATOM 406 O LEU A 179 4.255 3.523 15.220 1.00 0.00 O ATOM 407 CB LEU A 179 5.840 1.407 14.595 1.00 0.00 C ATOM 408 CG LEU A 179 6.441 0.069 15.027 1.00 0.00 C ATOM 409 CD1 LEU A 179 7.940 0.202 15.240 1.00 0.00 C ATOM 410 CD2 LEU A 179 5.764 -0.436 16.293 1.00 0.00 C ATOM 0 H LEU A 179 3.761 0.354 12.448 1.00 0.00 H new ATOM 0 HA LEU A 179 3.904 0.491 14.669 1.00 0.00 H new ATOM 0 HB2 LEU A 179 6.418 1.794 13.756 1.00 0.00 H new ATOM 0 HB3 LEU A 179 5.951 2.119 15.413 1.00 0.00 H new ATOM 0 HG LEU A 179 6.270 -0.658 14.233 1.00 0.00 H new ATOM 0 HD11 LEU A 179 8.351 -0.760 15.547 1.00 0.00 H new ATOM 0 HD12 LEU A 179 8.413 0.518 14.310 1.00 0.00 H new ATOM 0 HD13 LEU A 179 8.133 0.943 16.016 1.00 0.00 H new ATOM 0 HD21 LEU A 179 6.204 -1.389 16.586 1.00 0.00 H new ATOM 0 HD22 LEU A 179 5.903 0.290 17.094 1.00 0.00 H new ATOM 0 HD23 LEU A 179 4.698 -0.571 16.107 1.00 0.00 H new ATOM 422 N ARG A 180 2.344 2.670 14.389 1.00 0.00 N ATOM 423 CA ARG A 180 1.530 3.825 14.762 1.00 0.00 C ATOM 424 C ARG A 180 1.909 5.043 13.925 1.00 0.00 C ATOM 425 O ARG A 180 2.097 6.139 14.455 1.00 0.00 O ATOM 426 CB ARG A 180 1.693 4.143 16.251 1.00 0.00 C ATOM 427 CG ARG A 180 1.559 2.926 17.150 1.00 0.00 C ATOM 428 CD ARG A 180 2.569 2.960 18.287 1.00 0.00 C ATOM 429 NE ARG A 180 2.332 1.900 19.263 1.00 0.00 N ATOM 430 CZ ARG A 180 1.396 1.959 20.208 1.00 0.00 C ATOM 431 NH1 ARG A 180 0.610 3.022 20.307 1.00 0.00 N ATOM 432 NH2 ARG A 180 1.248 0.951 21.056 1.00 0.00 N ATOM 0 H ARG A 180 1.828 1.926 13.918 1.00 0.00 H new ATOM 0 HA ARG A 180 0.486 3.578 14.569 1.00 0.00 H new ATOM 0 HB2 ARG A 180 2.670 4.598 16.412 1.00 0.00 H new ATOM 0 HB3 ARG A 180 0.946 4.882 16.540 1.00 0.00 H new ATOM 0 HG2 ARG A 180 0.550 2.884 17.559 1.00 0.00 H new ATOM 0 HG3 ARG A 180 1.702 2.020 16.561 1.00 0.00 H new ATOM 0 HD2 ARG A 180 3.575 2.860 17.881 1.00 0.00 H new ATOM 0 HD3 ARG A 180 2.521 3.928 18.785 1.00 0.00 H new ATOM 0 HE ARG A 180 2.918 1.066 19.218 1.00 0.00 H new ATOM 0 HH11 ARG A 180 0.721 3.800 19.657 1.00 0.00 H new ATOM 0 HH12 ARG A 180 -0.105 3.061 21.033 1.00 0.00 H new ATOM 0 HH21 ARG A 180 1.851 0.131 20.984 1.00 0.00 H new ATOM 0 HH22 ARG A 180 0.531 0.995 21.780 1.00 0.00 H new HETATM 446 N HSL A 181 2.017 4.817 12.566 1.00 0.00 N HETATM 447 CA HSL A 181 2.369 5.868 11.634 1.00 0.00 C HETATM 448 C HSL A 181 1.266 6.131 10.618 1.00 0.00 C HETATM 449 O HSL A 181 0.075 6.140 10.816 1.00 0.00 O HETATM 450 CB HSL A 181 3.568 5.547 10.758 1.00 0.00 C HETATM 451 CG HSL A 181 3.227 6.288 9.473 1.00 0.00 C HETATM 452 OD HSL A 181 1.826 6.361 9.418 1.00 0.00 O HETATM 0 HG3 HSL A 181 3.668 7.285 9.471 1.00 0.00 H new HETATM 0 HG2 HSL A 181 3.623 5.762 8.604 1.00 0.00 H new HETATM 0 HB3 HSL A 181 4.501 5.900 11.198 1.00 0.00 H new HETATM 0 HB2 HSL A 181 3.678 4.475 10.594 1.00 0.00 H new HETATM 0 HA HSL A 181 2.566 6.711 12.296 1.00 0.00 H new TER 459 HSL A 181