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= -0.074 X(o=-0.074,f=-0.22) USER MOD Single : A 158 SER OG : rot 145:sc= -0.759 USER MOD Single : A 175 TYR OH : rot 38:sc= -0.352 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 4.598 4.509 -18.171 1.00 0.00 N ATOM 2 CA PHE A 155 5.460 3.408 -17.665 1.00 0.00 C ATOM 3 C PHE A 155 4.816 2.708 -16.475 1.00 0.00 C ATOM 4 O PHE A 155 4.296 1.602 -16.607 1.00 0.00 O ATOM 5 CB PHE A 155 6.835 3.975 -17.274 1.00 0.00 C ATOM 6 CG PHE A 155 7.071 5.389 -17.730 1.00 0.00 C ATOM 7 CD1 PHE A 155 7.366 5.664 -19.055 1.00 0.00 C ATOM 8 CD2 PHE A 155 6.998 6.440 -16.831 1.00 0.00 C ATOM 9 CE1 PHE A 155 7.582 6.963 -19.475 1.00 0.00 C ATOM 10 CE2 PHE A 155 7.214 7.741 -17.245 1.00 0.00 C ATOM 11 CZ PHE A 155 7.507 8.002 -18.569 1.00 0.00 C ATOM 0 HA PHE A 155 5.583 2.669 -18.456 1.00 0.00 H new ATOM 0 HB2 PHE A 155 6.938 3.933 -16.190 1.00 0.00 H new ATOM 0 HB3 PHE A 155 7.612 3.335 -17.693 1.00 0.00 H new ATOM 0 HD1 PHE A 155 7.428 4.855 -19.768 1.00 0.00 H new ATOM 0 HD2 PHE A 155 6.770 6.241 -15.794 1.00 0.00 H new ATOM 0 HE1 PHE A 155 7.809 7.165 -20.511 1.00 0.00 H new ATOM 0 HE2 PHE A 155 7.154 8.552 -16.534 1.00 0.00 H new ATOM 0 HZ PHE A 155 7.677 9.017 -18.895 1.00 0.00 H new ATOM 23 N LEU A 156 4.859 3.353 -15.314 1.00 0.00 N ATOM 24 CA LEU A 156 4.288 2.785 -14.107 1.00 0.00 C ATOM 25 C LEU A 156 4.218 3.820 -12.989 1.00 0.00 C ATOM 26 O LEU A 156 4.783 4.908 -13.099 1.00 0.00 O ATOM 27 CB LEU A 156 5.124 1.582 -13.664 1.00 0.00 C ATOM 28 CG LEU A 156 4.703 0.229 -14.245 1.00 0.00 C ATOM 29 CD1 LEU A 156 5.231 -0.904 -13.380 1.00 0.00 C ATOM 30 CD2 LEU A 156 3.190 0.141 -14.376 1.00 0.00 C ATOM 0 H LEU A 156 5.285 4.271 -15.188 1.00 0.00 H new ATOM 0 HA LEU A 156 3.270 2.462 -14.324 1.00 0.00 H new ATOM 0 HB2 LEU A 156 6.163 1.766 -13.936 1.00 0.00 H new ATOM 0 HB3 LEU A 156 5.086 1.517 -12.577 1.00 0.00 H new ATOM 0 HG LEU A 156 5.134 0.136 -15.242 1.00 0.00 H new ATOM 0 HD11 LEU A 156 4.924 -1.860 -13.805 1.00 0.00 H new ATOM 0 HD12 LEU A 156 6.319 -0.856 -13.342 1.00 0.00 H new ATOM 0 HD13 LEU A 156 4.829 -0.810 -12.371 1.00 0.00 H new ATOM 0 HD21 LEU A 156 2.917 -0.829 -14.791 1.00 0.00 H new ATOM 0 HD22 LEU A 156 2.732 0.258 -13.394 1.00 0.00 H new ATOM 0 HD23 LEU A 156 2.835 0.931 -15.038 1.00 0.00 H new ATOM 42 N GLN A 157 3.521 3.471 -11.911 1.00 0.00 N ATOM 43 CA GLN A 157 3.377 4.367 -10.768 1.00 0.00 C ATOM 44 C GLN A 157 2.741 3.643 -9.586 1.00 0.00 C ATOM 45 O GLN A 157 1.546 3.784 -9.328 1.00 0.00 O ATOM 46 CB GLN A 157 2.534 5.585 -11.146 1.00 0.00 C ATOM 47 CG GLN A 157 2.374 6.586 -10.013 1.00 0.00 C ATOM 48 CD GLN A 157 3.704 7.109 -9.504 1.00 0.00 C ATOM 49 OE1 GLN A 157 4.599 7.428 -10.285 1.00 0.00 O ATOM 50 NE2 GLN A 157 3.838 7.198 -8.185 1.00 0.00 N ATOM 0 H GLN A 157 3.047 2.574 -11.805 1.00 0.00 H new ATOM 0 HA GLN A 157 4.373 4.701 -10.476 1.00 0.00 H new ATOM 0 HB2 GLN A 157 2.993 6.084 -11.999 1.00 0.00 H new ATOM 0 HB3 GLN A 157 1.548 5.249 -11.466 1.00 0.00 H new ATOM 0 HG2 GLN A 157 1.766 7.423 -10.356 1.00 0.00 H new ATOM 0 HG3 GLN A 157 1.834 6.116 -9.191 1.00 0.00 H new ATOM 0 HE21 GLN A 157 3.069 6.922 -7.574 1.00 0.00 H new ATOM 0 HE22 GLN A 157 4.710 7.542 -7.783 1.00 0.00 H new ATOM 59 N SER A 158 3.549 2.867 -8.871 1.00 0.00 N ATOM 60 CA SER A 158 3.070 2.117 -7.713 1.00 0.00 C ATOM 61 C SER A 158 1.833 1.295 -8.064 1.00 0.00 C ATOM 62 O SER A 158 0.729 1.590 -7.606 1.00 0.00 O ATOM 63 CB SER A 158 2.756 3.070 -6.558 1.00 0.00 C ATOM 64 OG SER A 158 2.996 2.449 -5.306 1.00 0.00 O ATOM 0 H SER A 158 4.541 2.740 -9.073 1.00 0.00 H new ATOM 0 HA SER A 158 3.859 1.431 -7.405 1.00 0.00 H new ATOM 0 HB2 SER A 158 3.368 3.967 -6.646 1.00 0.00 H new ATOM 0 HB3 SER A 158 1.715 3.387 -6.617 1.00 0.00 H new ATOM 0 HG SER A 158 3.337 3.113 -4.671 1.00 0.00 H new ATOM 70 N ASP A 159 2.027 0.260 -8.877 1.00 0.00 N ATOM 71 CA ASP A 159 0.931 -0.615 -9.294 1.00 0.00 C ATOM 72 C ASP A 159 -0.016 0.097 -10.258 1.00 0.00 C ATOM 73 O ASP A 159 -0.242 -0.378 -11.370 1.00 0.00 O ATOM 74 CB ASP A 159 0.158 -1.126 -8.074 1.00 0.00 C ATOM 75 CG ASP A 159 0.401 -2.599 -7.812 1.00 0.00 C ATOM 76 OD1 ASP A 159 1.433 -3.122 -8.281 1.00 0.00 O ATOM 77 OD2 ASP A 159 -0.441 -3.229 -7.138 1.00 0.00 O ATOM 0 H ASP A 159 2.936 0.005 -9.262 1.00 0.00 H new ATOM 0 HA ASP A 159 1.368 -1.465 -9.818 1.00 0.00 H new ATOM 0 HB2 ASP A 159 0.449 -0.550 -7.195 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -0.908 -0.958 -8.226 1.00 0.00 H new ATOM 82 N VAL A 160 -0.572 1.227 -9.816 1.00 0.00 N ATOM 83 CA VAL A 160 -1.505 2.016 -10.616 1.00 0.00 C ATOM 84 C VAL A 160 -2.920 1.476 -10.463 1.00 0.00 C ATOM 85 O VAL A 160 -3.819 2.183 -10.006 1.00 0.00 O ATOM 86 CB VAL A 160 -1.116 2.041 -12.105 1.00 0.00 C ATOM 87 CG1 VAL A 160 -2.123 2.842 -12.918 1.00 0.00 C ATOM 88 CG2 VAL A 160 0.287 2.601 -12.280 1.00 0.00 C ATOM 0 H VAL A 160 -0.387 1.619 -8.893 1.00 0.00 H new ATOM 0 HA VAL A 160 -1.461 3.040 -10.244 1.00 0.00 H new ATOM 0 HB VAL A 160 -1.126 1.016 -12.476 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -1.825 2.844 -13.966 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -3.110 2.390 -12.822 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -2.156 3.867 -12.548 1.00 0.00 H new ATOM 0 HG21 VAL A 160 0.545 2.611 -13.339 1.00 0.00 H new ATOM 0 HG22 VAL A 160 0.325 3.617 -11.887 1.00 0.00 H new ATOM 0 HG23 VAL A 160 0.998 1.977 -11.739 1.00 0.00 H new ATOM 98 N PHE A 161 -3.110 0.213 -10.834 1.00 0.00 N ATOM 99 CA PHE A 161 -4.415 -0.430 -10.722 1.00 0.00 C ATOM 100 C PHE A 161 -4.736 -0.770 -9.263 1.00 0.00 C ATOM 101 O PHE A 161 -5.273 -1.837 -8.965 1.00 0.00 O ATOM 102 CB PHE A 161 -4.468 -1.690 -11.600 1.00 0.00 C ATOM 103 CG PHE A 161 -3.875 -2.922 -10.967 1.00 0.00 C ATOM 104 CD1 PHE A 161 -2.687 -2.858 -10.257 1.00 0.00 C ATOM 105 CD2 PHE A 161 -4.514 -4.146 -11.088 1.00 0.00 C ATOM 106 CE1 PHE A 161 -2.147 -3.992 -9.679 1.00 0.00 C ATOM 107 CE2 PHE A 161 -3.980 -5.283 -10.511 1.00 0.00 C ATOM 108 CZ PHE A 161 -2.795 -5.206 -9.806 1.00 0.00 C ATOM 0 H PHE A 161 -2.377 -0.385 -11.215 1.00 0.00 H new ATOM 0 HA PHE A 161 -5.172 0.270 -11.076 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -5.507 -1.894 -11.857 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -3.943 -1.489 -12.534 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -2.177 -1.912 -10.154 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -5.440 -4.212 -11.640 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -1.220 -3.929 -9.129 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -4.489 -6.230 -10.611 1.00 0.00 H new ATOM 0 HZ PHE A 161 -2.375 -6.093 -9.355 1.00 0.00 H new ATOM 118 N PHE A 162 -4.413 0.152 -8.358 1.00 0.00 N ATOM 119 CA PHE A 162 -4.671 -0.037 -6.937 1.00 0.00 C ATOM 120 C PHE A 162 -4.351 1.232 -6.163 1.00 0.00 C ATOM 121 O PHE A 162 -4.873 1.447 -5.069 1.00 0.00 O ATOM 122 CB PHE A 162 -3.884 -1.229 -6.386 1.00 0.00 C ATOM 123 CG PHE A 162 -2.716 -0.863 -5.508 1.00 0.00 C ATOM 124 CD1 PHE A 162 -1.698 -0.051 -5.981 1.00 0.00 C ATOM 125 CD2 PHE A 162 -2.641 -1.334 -4.206 1.00 0.00 C ATOM 126 CE1 PHE A 162 -0.629 0.286 -5.172 1.00 0.00 C ATOM 127 CE2 PHE A 162 -1.574 -1.002 -3.394 1.00 0.00 C ATOM 128 CZ PHE A 162 -0.567 -0.191 -3.877 1.00 0.00 C ATOM 0 H PHE A 162 -3.970 1.041 -8.588 1.00 0.00 H new ATOM 0 HA PHE A 162 -5.731 -0.255 -6.812 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -4.564 -1.863 -5.817 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -3.519 -1.824 -7.223 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -1.740 0.323 -6.993 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -3.426 -1.968 -3.822 1.00 0.00 H new ATOM 0 HE1 PHE A 162 0.157 0.922 -5.552 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -1.528 -1.377 -2.382 1.00 0.00 H new ATOM 0 HZ PHE A 162 0.268 0.070 -3.244 1.00 0.00 H new ATOM 138 N LEU A 163 -3.517 2.092 -6.748 1.00 0.00 N ATOM 139 CA LEU A 163 -3.174 3.347 -6.119 1.00 0.00 C ATOM 140 C LEU A 163 -4.478 4.048 -5.793 1.00 0.00 C ATOM 141 O LEU A 163 -4.747 4.388 -4.641 1.00 0.00 O ATOM 142 CB LEU A 163 -2.325 4.186 -7.079 1.00 0.00 C ATOM 143 CG LEU A 163 -1.562 5.345 -6.443 1.00 0.00 C ATOM 144 CD1 LEU A 163 -0.607 5.969 -7.448 1.00 0.00 C ATOM 145 CD2 LEU A 163 -2.534 6.378 -5.910 1.00 0.00 C ATOM 0 H LEU A 163 -3.073 1.935 -7.653 1.00 0.00 H new ATOM 0 HA LEU A 163 -2.591 3.195 -5.210 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -1.608 3.529 -7.571 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -2.976 4.586 -7.856 1.00 0.00 H new ATOM 0 HG LEU A 163 -0.973 4.963 -5.609 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -0.071 6.794 -6.978 1.00 0.00 H new ATOM 0 HD12 LEU A 163 0.107 5.218 -7.786 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -1.171 6.343 -8.302 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -1.979 7.201 -5.458 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -3.145 6.759 -6.728 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -3.177 5.919 -5.159 1.00 0.00 H new ATOM 157 N PHE A 164 -5.312 4.180 -6.818 1.00 0.00 N ATOM 158 CA PHE A 164 -6.646 4.760 -6.678 1.00 0.00 C ATOM 159 C PHE A 164 -6.634 6.202 -6.153 1.00 0.00 C ATOM 160 O PHE A 164 -7.528 6.988 -6.466 1.00 0.00 O ATOM 161 CB PHE A 164 -7.471 3.863 -5.753 1.00 0.00 C ATOM 162 CG PHE A 164 -8.953 3.978 -5.965 1.00 0.00 C ATOM 163 CD1 PHE A 164 -9.491 3.915 -7.240 1.00 0.00 C ATOM 164 CD2 PHE A 164 -9.809 4.152 -4.888 1.00 0.00 C ATOM 165 CE1 PHE A 164 -10.855 4.022 -7.438 1.00 0.00 C ATOM 166 CE2 PHE A 164 -11.173 4.261 -5.080 1.00 0.00 C ATOM 167 CZ PHE A 164 -11.697 4.196 -6.356 1.00 0.00 C ATOM 0 H PHE A 164 -5.085 3.889 -7.769 1.00 0.00 H new ATOM 0 HA PHE A 164 -7.091 4.811 -7.672 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -7.171 2.826 -5.904 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -7.240 4.114 -4.718 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -8.837 3.781 -8.089 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -9.405 4.203 -3.888 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -11.262 3.970 -8.437 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -11.829 4.397 -4.233 1.00 0.00 H new ATOM 0 HZ PHE A 164 -12.763 4.281 -6.508 1.00 0.00 H new ATOM 177 N LEU A 165 -5.633 6.538 -5.353 1.00 0.00 N ATOM 178 CA LEU A 165 -5.518 7.877 -4.778 1.00 0.00 C ATOM 179 C LEU A 165 -4.251 7.993 -3.940 1.00 0.00 C ATOM 180 O LEU A 165 -3.646 9.062 -3.847 1.00 0.00 O ATOM 181 CB LEU A 165 -6.730 8.184 -3.900 1.00 0.00 C ATOM 182 CG LEU A 165 -7.354 9.564 -4.114 1.00 0.00 C ATOM 183 CD1 LEU A 165 -8.146 9.596 -5.412 1.00 0.00 C ATOM 184 CD2 LEU A 165 -8.241 9.936 -2.936 1.00 0.00 C ATOM 0 H LEU A 165 -4.883 5.901 -5.084 1.00 0.00 H new ATOM 0 HA LEU A 165 -5.473 8.593 -5.598 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -7.492 7.426 -4.082 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -6.434 8.094 -2.855 1.00 0.00 H new ATOM 0 HG LEU A 165 -6.551 10.298 -4.184 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -8.583 10.585 -5.547 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -7.483 9.374 -6.248 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -8.941 8.851 -5.372 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -8.677 10.921 -3.105 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -9.038 9.199 -2.834 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -7.645 9.955 -2.024 1.00 0.00 H new ATOM 196 N LEU A 166 -3.869 6.882 -3.326 1.00 0.00 N ATOM 197 CA LEU A 166 -2.691 6.835 -2.481 1.00 0.00 C ATOM 198 C LEU A 166 -2.202 5.393 -2.369 1.00 0.00 C ATOM 199 O LEU A 166 -2.900 4.539 -1.826 1.00 0.00 O ATOM 200 CB LEU A 166 -3.030 7.396 -1.099 1.00 0.00 C ATOM 201 CG LEU A 166 -2.107 8.514 -0.608 1.00 0.00 C ATOM 202 CD1 LEU A 166 -2.775 9.871 -0.775 1.00 0.00 C ATOM 203 CD2 LEU A 166 -1.717 8.286 0.846 1.00 0.00 C ATOM 0 H LEU A 166 -4.366 5.994 -3.401 1.00 0.00 H new ATOM 0 HA LEU A 166 -1.898 7.441 -2.919 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -4.053 7.772 -1.118 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -3.003 6.580 -0.376 1.00 0.00 H new ATOM 0 HG LEU A 166 -1.200 8.501 -1.213 1.00 0.00 H new ATOM 0 HD11 LEU A 166 -2.104 10.653 -0.421 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -3.002 10.038 -1.828 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -3.698 9.896 -0.196 1.00 0.00 H new ATOM 0 HD21 LEU A 166 -1.061 9.091 1.177 1.00 0.00 H new ATOM 0 HD22 LEU A 166 -2.614 8.271 1.465 1.00 0.00 H new ATOM 0 HD23 LEU A 166 -1.197 7.333 0.938 1.00 0.00 H new ATOM 215 N PRO A 167 -1.004 5.092 -2.902 1.00 0.00 N ATOM 216 CA PRO A 167 -0.454 3.741 -2.868 1.00 0.00 C ATOM 217 C PRO A 167 0.254 3.424 -1.554 1.00 0.00 C ATOM 218 O PRO A 167 1.355 3.915 -1.305 1.00 0.00 O ATOM 219 CB PRO A 167 0.546 3.755 -4.019 1.00 0.00 C ATOM 220 CG PRO A 167 1.033 5.164 -4.079 1.00 0.00 C ATOM 221 CD PRO A 167 -0.099 6.036 -3.587 1.00 0.00 C ATOM 0 HA PRO A 167 -1.230 2.981 -2.955 1.00 0.00 H new ATOM 0 HB2 PRO A 167 1.366 3.060 -3.840 1.00 0.00 H new ATOM 0 HB3 PRO A 167 0.075 3.458 -4.956 1.00 0.00 H new ATOM 0 HG2 PRO A 167 1.919 5.294 -3.458 1.00 0.00 H new ATOM 0 HG3 PRO A 167 1.315 5.433 -5.097 1.00 0.00 H new ATOM 0 HD2 PRO A 167 0.259 6.810 -2.908 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -0.600 6.543 -4.412 1.00 0.00 H new ATOM 229 N PRO A 168 -0.361 2.591 -0.695 1.00 0.00 N ATOM 230 CA PRO A 168 0.234 2.208 0.590 1.00 0.00 C ATOM 231 C PRO A 168 1.460 1.320 0.401 1.00 0.00 C ATOM 232 O PRO A 168 1.473 0.161 0.817 1.00 0.00 O ATOM 233 CB PRO A 168 -0.888 1.434 1.285 1.00 0.00 C ATOM 234 CG PRO A 168 -1.723 0.906 0.169 1.00 0.00 C ATOM 235 CD PRO A 168 -1.671 1.949 -0.911 1.00 0.00 C ATOM 0 HA PRO A 168 0.583 3.070 1.159 1.00 0.00 H new ATOM 0 HB2 PRO A 168 -0.491 0.627 1.900 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -1.468 2.081 1.943 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -1.337 -0.048 -0.190 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -2.748 0.733 0.496 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -1.743 1.505 -1.904 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -2.489 2.663 -0.821 1.00 0.00 H new ATOM 243 N ILE A 169 2.484 1.871 -0.241 1.00 0.00 N ATOM 244 CA ILE A 169 3.713 1.135 -0.504 1.00 0.00 C ATOM 245 C ILE A 169 4.557 0.993 0.756 1.00 0.00 C ATOM 246 O ILE A 169 5.097 -0.072 1.034 1.00 0.00 O ATOM 247 CB ILE A 169 4.544 1.825 -1.609 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.488 0.820 -2.272 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.322 3.013 -1.057 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.570 0.303 -1.347 1.00 0.00 C ATOM 0 H ILE A 169 2.486 2.829 -0.590 1.00 0.00 H new ATOM 0 HA ILE A 169 3.425 0.140 -0.843 1.00 0.00 H new ATOM 0 HB ILE A 169 3.854 2.204 -2.363 1.00 0.00 H new ATOM 0 HG12 ILE A 169 4.905 -0.023 -2.643 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.955 1.290 -3.138 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.896 3.476 -1.859 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.626 3.742 -0.641 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.001 2.672 -0.275 1.00 0.00 H new ATOM 0 HD11 ILE A 169 7.201 -0.405 -1.885 1.00 0.00 H new ATOM 0 HD12 ILE A 169 7.178 1.137 -0.996 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.111 -0.196 -0.494 1.00 0.00 H new ATOM 262 N ILE A 170 4.672 2.083 1.499 1.00 0.00 N ATOM 263 CA ILE A 170 5.463 2.106 2.729 1.00 0.00 C ATOM 264 C ILE A 170 4.767 1.355 3.861 1.00 0.00 C ATOM 265 O ILE A 170 5.384 0.537 4.543 1.00 0.00 O ATOM 266 CB ILE A 170 5.744 3.549 3.188 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.253 4.391 2.017 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.752 3.553 4.328 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.192 5.278 1.404 1.00 0.00 C ATOM 0 H ILE A 170 4.225 2.972 1.273 1.00 0.00 H new ATOM 0 HA ILE A 170 6.406 1.609 2.499 1.00 0.00 H new ATOM 0 HB ILE A 170 4.814 3.988 3.548 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.081 5.012 2.359 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.649 3.728 1.248 1.00 0.00 H new ATOM 0 HG21 ILE A 170 6.941 4.579 4.643 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.354 2.984 5.168 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.684 3.099 3.991 1.00 0.00 H new ATOM 0 HD11 ILE A 170 5.624 5.846 0.580 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.374 4.662 1.031 1.00 0.00 H new ATOM 0 HD13 ILE A 170 4.812 5.966 2.159 1.00 0.00 H new ATOM 281 N LEU A 171 3.483 1.631 4.058 1.00 0.00 N ATOM 282 CA LEU A 171 2.719 0.969 5.109 1.00 0.00 C ATOM 283 C LEU A 171 2.589 -0.519 4.797 1.00 0.00 C ATOM 284 O LEU A 171 2.987 -1.372 5.589 1.00 0.00 O ATOM 285 CB LEU A 171 1.333 1.615 5.240 1.00 0.00 C ATOM 286 CG LEU A 171 0.255 0.744 5.897 1.00 0.00 C ATOM 287 CD1 LEU A 171 -0.535 1.547 6.920 1.00 0.00 C ATOM 288 CD2 LEU A 171 -0.673 0.159 4.843 1.00 0.00 C ATOM 0 H LEU A 171 2.951 2.305 3.507 1.00 0.00 H new ATOM 0 HA LEU A 171 3.244 1.082 6.058 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.433 2.534 5.817 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.989 1.899 4.246 1.00 0.00 H new ATOM 0 HG LEU A 171 0.748 -0.078 6.416 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -1.294 0.911 7.374 1.00 0.00 H new ATOM 0 HD12 LEU A 171 0.140 1.915 7.693 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -1.017 2.391 6.427 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -1.432 -0.456 5.327 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -1.157 0.968 4.295 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -0.096 -0.454 4.150 1.00 0.00 H new ATOM 300 N ASP A 172 2.038 -0.813 3.627 1.00 0.00 N ATOM 301 CA ASP A 172 1.856 -2.186 3.176 1.00 0.00 C ATOM 302 C ASP A 172 3.177 -2.812 2.721 1.00 0.00 C ATOM 303 O ASP A 172 3.193 -3.939 2.229 1.00 0.00 O ATOM 304 CB ASP A 172 0.833 -2.237 2.040 1.00 0.00 C ATOM 305 CG ASP A 172 -0.176 -3.354 2.222 1.00 0.00 C ATOM 306 OD1 ASP A 172 -1.176 -3.138 2.938 1.00 0.00 O ATOM 307 OD2 ASP A 172 0.035 -4.444 1.651 1.00 0.00 O ATOM 0 H ASP A 172 1.706 -0.110 2.967 1.00 0.00 H new ATOM 0 HA ASP A 172 1.486 -2.766 4.022 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.309 -1.283 1.983 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.353 -2.372 1.092 1.00 0.00 H new ATOM 312 N ALA A 173 4.287 -2.089 2.892 1.00 0.00 N ATOM 313 CA ALA A 173 5.590 -2.610 2.497 1.00 0.00 C ATOM 314 C ALA A 173 6.014 -3.699 3.468 1.00 0.00 C ATOM 315 O ALA A 173 6.141 -4.868 3.102 1.00 0.00 O ATOM 316 CB ALA A 173 6.634 -1.501 2.468 1.00 0.00 C ATOM 0 H ALA A 173 4.307 -1.153 3.297 1.00 0.00 H new ATOM 0 HA ALA A 173 5.510 -3.026 1.492 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.597 -1.916 2.170 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.332 -0.736 1.753 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.721 -1.057 3.460 1.00 0.00 H new ATOM 322 N GLY A 174 6.202 -3.300 4.718 1.00 0.00 N ATOM 323 CA GLY A 174 6.576 -4.238 5.754 1.00 0.00 C ATOM 324 C GLY A 174 5.460 -4.420 6.764 1.00 0.00 C ATOM 325 O GLY A 174 5.505 -5.332 7.589 1.00 0.00 O ATOM 0 H GLY A 174 6.101 -2.335 5.034 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.822 -5.200 5.304 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.474 -3.884 6.261 1.00 0.00 H new ATOM 329 N TYR A 175 4.455 -3.541 6.692 1.00 0.00 N ATOM 330 CA TYR A 175 3.305 -3.582 7.592 1.00 0.00 C ATOM 331 C TYR A 175 3.705 -3.224 9.023 1.00 0.00 C ATOM 332 O TYR A 175 3.085 -2.367 9.651 1.00 0.00 O ATOM 333 CB TYR A 175 2.645 -4.962 7.559 1.00 0.00 C ATOM 334 CG TYR A 175 1.607 -5.117 6.470 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.345 -4.550 6.597 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.888 -5.837 5.315 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.606 -4.694 5.605 1.00 0.00 C ATOM 338 CE2 TYR A 175 0.943 -5.986 4.318 1.00 0.00 C ATOM 339 CZ TYR A 175 -0.302 -5.412 4.468 1.00 0.00 C ATOM 340 OH TYR A 175 -1.246 -5.559 3.477 1.00 0.00 O ATOM 0 H TYR A 175 4.419 -2.784 6.009 1.00 0.00 H new ATOM 0 HA TYR A 175 2.587 -2.839 7.245 1.00 0.00 H new ATOM 0 HB2 TYR A 175 3.416 -5.720 7.423 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.176 -5.153 8.524 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.103 -3.987 7.486 1.00 0.00 H new ATOM 0 HD2 TYR A 175 2.862 -6.288 5.195 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.582 -4.247 5.720 1.00 0.00 H new ATOM 0 HE2 TYR A 175 1.178 -6.549 3.427 1.00 0.00 H new ATOM 0 HH TYR A 175 -1.755 -4.727 3.384 1.00 0.00 H new ATOM 350 N PHE A 176 4.743 -3.881 9.534 1.00 0.00 N ATOM 351 CA PHE A 176 5.220 -3.622 10.884 1.00 0.00 C ATOM 352 C PHE A 176 6.306 -2.546 10.879 1.00 0.00 C ATOM 353 O PHE A 176 6.736 -2.083 11.937 1.00 0.00 O ATOM 354 CB PHE A 176 5.762 -4.910 11.511 1.00 0.00 C ATOM 355 CG PHE A 176 4.884 -5.466 12.596 1.00 0.00 C ATOM 356 CD1 PHE A 176 3.510 -5.530 12.429 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.434 -5.925 13.782 1.00 0.00 C ATOM 358 CE1 PHE A 176 2.700 -6.042 13.425 1.00 0.00 C ATOM 359 CE2 PHE A 176 4.628 -6.438 14.782 1.00 0.00 C ATOM 360 CZ PHE A 176 3.260 -6.496 14.603 1.00 0.00 C ATOM 0 H PHE A 176 5.268 -4.596 9.031 1.00 0.00 H new ATOM 0 HA PHE A 176 4.380 -3.263 11.479 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.882 -5.662 10.731 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.753 -4.716 11.921 1.00 0.00 H new ATOM 0 HD1 PHE A 176 3.067 -5.176 11.510 1.00 0.00 H new ATOM 0 HD2 PHE A 176 6.503 -5.882 13.927 1.00 0.00 H new ATOM 0 HE1 PHE A 176 1.630 -6.087 13.282 1.00 0.00 H new ATOM 0 HE2 PHE A 176 5.068 -6.793 15.702 1.00 0.00 H new ATOM 0 HZ PHE A 176 2.629 -6.896 15.383 1.00 0.00 H new ATOM 370 N LEU A 177 6.740 -2.141 9.683 1.00 0.00 N ATOM 371 CA LEU A 177 7.766 -1.110 9.550 1.00 0.00 C ATOM 372 C LEU A 177 7.411 0.117 10.390 1.00 0.00 C ATOM 373 O LEU A 177 8.249 0.634 11.129 1.00 0.00 O ATOM 374 CB LEU A 177 7.934 -0.710 8.080 1.00 0.00 C ATOM 375 CG LEU A 177 8.950 -1.542 7.294 1.00 0.00 C ATOM 376 CD1 LEU A 177 9.065 -1.032 5.865 1.00 0.00 C ATOM 377 CD2 LEU A 177 10.307 -1.516 7.983 1.00 0.00 C ATOM 0 H LEU A 177 6.397 -2.511 8.797 1.00 0.00 H new ATOM 0 HA LEU A 177 8.709 -1.519 9.914 1.00 0.00 H new ATOM 0 HB2 LEU A 177 6.965 -0.786 7.586 1.00 0.00 H new ATOM 0 HB3 LEU A 177 8.233 0.337 8.036 1.00 0.00 H new ATOM 0 HG LEU A 177 8.601 -2.574 7.263 1.00 0.00 H new ATOM 0 HD11 LEU A 177 9.792 -1.635 5.321 1.00 0.00 H new ATOM 0 HD12 LEU A 177 8.094 -1.103 5.374 1.00 0.00 H new ATOM 0 HD13 LEU A 177 9.391 0.008 5.875 1.00 0.00 H new ATOM 0 HD21 LEU A 177 11.017 -2.113 7.411 1.00 0.00 H new ATOM 0 HD22 LEU A 177 10.664 -0.488 8.045 1.00 0.00 H new ATOM 0 HD23 LEU A 177 10.213 -1.929 8.987 1.00 0.00 H new ATOM 389 N PRO A 178 6.155 0.597 10.292 1.00 0.00 N ATOM 390 CA PRO A 178 5.688 1.761 11.054 1.00 0.00 C ATOM 391 C PRO A 178 6.004 1.641 12.543 1.00 0.00 C ATOM 392 O PRO A 178 6.681 0.706 12.968 1.00 0.00 O ATOM 393 CB PRO A 178 4.175 1.747 10.822 1.00 0.00 C ATOM 394 CG PRO A 178 4.008 1.084 9.504 1.00 0.00 C ATOM 395 CD PRO A 178 5.088 0.041 9.434 1.00 0.00 C ATOM 0 HA PRO A 178 6.173 2.684 10.735 1.00 0.00 H new ATOM 0 HB2 PRO A 178 3.658 1.200 11.610 1.00 0.00 H new ATOM 0 HB3 PRO A 178 3.765 2.757 10.813 1.00 0.00 H new ATOM 0 HG2 PRO A 178 3.020 0.631 9.416 1.00 0.00 H new ATOM 0 HG3 PRO A 178 4.104 1.802 8.690 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.739 -0.924 9.801 1.00 0.00 H new ATOM 0 HD3 PRO A 178 5.433 -0.112 8.412 1.00 0.00 H new ATOM 403 N LEU A 179 5.511 2.595 13.331 1.00 0.00 N ATOM 404 CA LEU A 179 5.742 2.604 14.774 1.00 0.00 C ATOM 405 C LEU A 179 7.124 3.160 15.085 1.00 0.00 C ATOM 406 O LEU A 179 8.043 2.420 15.438 1.00 0.00 O ATOM 407 CB LEU A 179 5.596 1.198 15.368 1.00 0.00 C ATOM 408 CG LEU A 179 4.432 0.375 14.806 1.00 0.00 C ATOM 409 CD1 LEU A 179 4.895 -1.025 14.432 1.00 0.00 C ATOM 410 CD2 LEU A 179 3.291 0.308 15.811 1.00 0.00 C ATOM 0 H LEU A 179 4.947 3.374 12.992 1.00 0.00 H new ATOM 0 HA LEU A 179 4.988 3.246 15.229 1.00 0.00 H new ATOM 0 HB2 LEU A 179 6.523 0.650 15.199 1.00 0.00 H new ATOM 0 HB3 LEU A 179 5.471 1.287 16.447 1.00 0.00 H new ATOM 0 HG LEU A 179 4.069 0.868 13.904 1.00 0.00 H new ATOM 0 HD11 LEU A 179 4.053 -1.593 14.035 1.00 0.00 H new ATOM 0 HD12 LEU A 179 5.677 -0.960 13.676 1.00 0.00 H new ATOM 0 HD13 LEU A 179 5.286 -1.527 15.317 1.00 0.00 H new ATOM 0 HD21 LEU A 179 2.473 -0.280 15.395 1.00 0.00 H new ATOM 0 HD22 LEU A 179 3.643 -0.160 16.730 1.00 0.00 H new ATOM 0 HD23 LEU A 179 2.938 1.316 16.029 1.00 0.00 H new ATOM 422 N ARG A 180 7.264 4.474 14.943 1.00 0.00 N ATOM 423 CA ARG A 180 8.534 5.144 15.198 1.00 0.00 C ATOM 424 C ARG A 180 9.567 4.766 14.140 1.00 0.00 C ATOM 425 O ARG A 180 10.652 4.275 14.461 1.00 0.00 O ATOM 426 CB ARG A 180 9.060 4.788 16.592 1.00 0.00 C ATOM 427 CG ARG A 180 8.003 4.872 17.681 1.00 0.00 C ATOM 428 CD ARG A 180 8.487 4.235 18.974 1.00 0.00 C ATOM 429 NE ARG A 180 8.120 2.823 19.061 1.00 0.00 N ATOM 430 CZ ARG A 180 8.720 1.948 19.864 1.00 0.00 C ATOM 431 NH1 ARG A 180 9.716 2.334 20.651 1.00 0.00 N ATOM 432 NH2 ARG A 180 8.321 0.683 19.880 1.00 0.00 N ATOM 0 H ARG A 180 6.511 5.097 14.652 1.00 0.00 H new ATOM 0 HA ARG A 180 8.363 6.219 15.150 1.00 0.00 H new ATOM 0 HB2 ARG A 180 9.468 3.777 16.570 1.00 0.00 H new ATOM 0 HB3 ARG A 180 9.882 5.458 16.843 1.00 0.00 H new ATOM 0 HG2 ARG A 180 7.747 5.916 17.862 1.00 0.00 H new ATOM 0 HG3 ARG A 180 7.093 4.374 17.346 1.00 0.00 H new ATOM 0 HD2 ARG A 180 9.570 4.333 19.043 1.00 0.00 H new ATOM 0 HD3 ARG A 180 8.064 4.772 19.823 1.00 0.00 H new ATOM 0 HE ARG A 180 7.358 2.488 18.471 1.00 0.00 H new ATOM 0 HH11 ARG A 180 10.025 3.306 20.643 1.00 0.00 H new ATOM 0 HH12 ARG A 180 10.172 1.659 21.265 1.00 0.00 H new ATOM 0 HH21 ARG A 180 7.555 0.382 19.277 1.00 0.00 H new ATOM 0 HH22 ARG A 180 8.780 0.011 20.495 1.00 0.00 H new HETATM 446 N HSL A 181 9.192 5.016 12.833 1.00 0.00 N HETATM 447 CA HSL A 181 10.055 4.717 11.709 1.00 0.00 C HETATM 448 C HSL A 181 10.427 5.966 10.923 1.00 0.00 C HETATM 449 O HSL A 181 10.700 7.056 11.367 1.00 0.00 O HETATM 450 CB HSL A 181 9.416 3.827 10.655 1.00 0.00 C HETATM 451 CG HSL A 181 10.059 4.336 9.375 1.00 0.00 C HETATM 452 OD HSL A 181 10.408 5.677 9.612 1.00 0.00 O HETATM 0 HG3 HSL A 181 10.939 3.745 9.121 1.00 0.00 H new HETATM 0 HG2 HSL A 181 9.368 4.257 8.535 1.00 0.00 H new HETATM 0 HB3 HSL A 181 9.631 2.772 10.827 1.00 0.00 H new HETATM 0 HB2 HSL A 181 8.331 3.932 10.636 1.00 0.00 H new HETATM 0 HA HSL A 181 10.905 4.230 12.187 1.00 0.00 H new TER 459 HSL A 181