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 X(o=0,f=0) USER MOD Single : A 158 SER OG : rot 50:sc= -4.64! USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 -2.251 14.714 -1.726 1.00 0.00 N ATOM 2 CA PHE A 155 -1.430 15.795 -1.117 1.00 0.00 C ATOM 3 C PHE A 155 -0.674 16.591 -2.170 1.00 0.00 C ATOM 4 O PHE A 155 -0.058 17.612 -1.863 1.00 0.00 O ATOM 5 CB PHE A 155 -0.446 15.168 -0.131 1.00 0.00 C ATOM 6 CG PHE A 155 -1.059 14.122 0.755 1.00 0.00 C ATOM 7 CD1 PHE A 155 -2.122 14.435 1.587 1.00 0.00 C ATOM 8 CD2 PHE A 155 -0.572 12.824 0.756 1.00 0.00 C ATOM 9 CE1 PHE A 155 -2.688 13.473 2.403 1.00 0.00 C ATOM 10 CE2 PHE A 155 -1.134 11.859 1.569 1.00 0.00 C ATOM 11 CZ PHE A 155 -2.193 12.183 2.394 1.00 0.00 C ATOM 0 HA PHE A 155 -2.095 16.488 -0.602 1.00 0.00 H new ATOM 0 HB2 PHE A 155 0.377 14.721 -0.688 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -0.020 15.954 0.492 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -2.513 15.442 1.598 1.00 0.00 H new ATOM 0 HD2 PHE A 155 0.256 12.564 0.114 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -3.516 13.730 3.047 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -0.745 10.851 1.559 1.00 0.00 H new ATOM 0 HZ PHE A 155 -2.633 11.430 3.031 1.00 0.00 H new ATOM 23 N LEU A 156 -0.719 16.116 -3.409 1.00 0.00 N ATOM 24 CA LEU A 156 -0.045 16.769 -4.526 1.00 0.00 C ATOM 25 C LEU A 156 1.464 16.522 -4.503 1.00 0.00 C ATOM 26 O LEU A 156 2.064 16.225 -5.537 1.00 0.00 O ATOM 27 CB LEU A 156 -0.337 18.276 -4.548 1.00 0.00 C ATOM 28 CG LEU A 156 -1.414 18.709 -5.544 1.00 0.00 C ATOM 29 CD1 LEU A 156 -1.565 20.222 -5.540 1.00 0.00 C ATOM 30 CD2 LEU A 156 -1.082 18.208 -6.941 1.00 0.00 C ATOM 0 H LEU A 156 -1.223 15.268 -3.668 1.00 0.00 H new ATOM 0 HA LEU A 156 -0.443 16.325 -5.439 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -0.641 18.587 -3.549 1.00 0.00 H new ATOM 0 HB3 LEU A 156 0.586 18.807 -4.780 1.00 0.00 H new ATOM 0 HG LEU A 156 -2.363 18.268 -5.239 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -2.335 20.513 -6.254 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -1.850 20.557 -4.543 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -0.618 20.683 -5.820 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -1.859 18.526 -7.636 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -0.123 18.619 -7.257 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -1.025 17.120 -6.933 1.00 0.00 H new ATOM 42 N GLN A 157 2.076 16.634 -3.327 1.00 0.00 N ATOM 43 CA GLN A 157 3.507 16.411 -3.189 1.00 0.00 C ATOM 44 C GLN A 157 3.834 14.931 -3.339 1.00 0.00 C ATOM 45 O GLN A 157 4.992 14.555 -3.517 1.00 0.00 O ATOM 46 CB GLN A 157 3.998 16.917 -1.832 1.00 0.00 C ATOM 47 CG GLN A 157 3.487 18.303 -1.475 1.00 0.00 C ATOM 48 CD GLN A 157 3.914 18.736 -0.088 1.00 0.00 C ATOM 49 OE1 GLN A 157 4.849 19.521 0.069 1.00 0.00 O ATOM 50 NE2 GLN A 157 3.230 18.224 0.929 1.00 0.00 N ATOM 0 H GLN A 157 1.601 16.878 -2.458 1.00 0.00 H new ATOM 0 HA GLN A 157 4.016 16.965 -3.978 1.00 0.00 H new ATOM 0 HB2 GLN A 157 3.688 16.215 -1.058 1.00 0.00 H new ATOM 0 HB3 GLN A 157 5.088 16.930 -1.832 1.00 0.00 H new ATOM 0 HG2 GLN A 157 3.855 19.022 -2.207 1.00 0.00 H new ATOM 0 HG3 GLN A 157 2.399 18.313 -1.537 1.00 0.00 H new ATOM 0 HE21 GLN A 157 2.462 17.577 0.752 1.00 0.00 H new ATOM 0 HE22 GLN A 157 3.473 18.478 1.886 1.00 0.00 H new ATOM 59 N SER A 158 2.804 14.091 -3.259 1.00 0.00 N ATOM 60 CA SER A 158 2.980 12.651 -3.379 1.00 0.00 C ATOM 61 C SER A 158 3.116 12.210 -4.839 1.00 0.00 C ATOM 62 O SER A 158 2.758 11.084 -5.184 1.00 0.00 O ATOM 63 CB SER A 158 1.808 11.918 -2.725 1.00 0.00 C ATOM 64 OG SER A 158 0.611 12.669 -2.836 1.00 0.00 O ATOM 0 H SER A 158 1.839 14.386 -3.111 1.00 0.00 H new ATOM 0 HA SER A 158 3.906 12.394 -2.865 1.00 0.00 H new ATOM 0 HB2 SER A 158 1.675 10.944 -3.197 1.00 0.00 H new ATOM 0 HB3 SER A 158 2.030 11.735 -1.674 1.00 0.00 H new ATOM 0 HG SER A 158 0.487 12.951 -3.766 1.00 0.00 H new ATOM 70 N ASP A 159 3.632 13.096 -5.695 1.00 0.00 N ATOM 71 CA ASP A 159 3.812 12.795 -7.119 1.00 0.00 C ATOM 72 C ASP A 159 2.506 12.932 -7.904 1.00 0.00 C ATOM 73 O ASP A 159 2.533 13.177 -9.109 1.00 0.00 O ATOM 74 CB ASP A 159 4.386 11.386 -7.307 1.00 0.00 C ATOM 75 CG ASP A 159 5.570 11.366 -8.254 1.00 0.00 C ATOM 76 OD1 ASP A 159 6.690 11.696 -7.811 1.00 0.00 O ATOM 77 OD2 ASP A 159 5.376 11.020 -9.438 1.00 0.00 O ATOM 0 H ASP A 159 3.934 14.032 -5.425 1.00 0.00 H new ATOM 0 HA ASP A 159 4.518 13.527 -7.512 1.00 0.00 H new ATOM 0 HB2 ASP A 159 4.692 10.989 -6.339 1.00 0.00 H new ATOM 0 HB3 ASP A 159 3.607 10.727 -7.690 1.00 0.00 H new ATOM 82 N VAL A 160 1.370 12.771 -7.220 1.00 0.00 N ATOM 83 CA VAL A 160 0.054 12.876 -7.844 1.00 0.00 C ATOM 84 C VAL A 160 -0.330 11.576 -8.547 1.00 0.00 C ATOM 85 O VAL A 160 -1.386 11.003 -8.278 1.00 0.00 O ATOM 86 CB VAL A 160 -0.013 14.047 -8.840 1.00 0.00 C ATOM 87 CG1 VAL A 160 -1.394 14.147 -9.472 1.00 0.00 C ATOM 88 CG2 VAL A 160 0.360 15.351 -8.152 1.00 0.00 C ATOM 0 H VAL A 160 1.339 12.565 -6.221 1.00 0.00 H new ATOM 0 HA VAL A 160 -0.660 13.067 -7.043 1.00 0.00 H new ATOM 0 HB VAL A 160 0.707 13.858 -9.636 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -1.414 14.983 -10.172 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -1.618 13.223 -10.004 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -2.140 14.308 -8.693 1.00 0.00 H new ATOM 0 HG21 VAL A 160 0.308 16.169 -8.870 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -0.334 15.542 -7.333 1.00 0.00 H new ATOM 0 HG23 VAL A 160 1.374 15.278 -7.759 1.00 0.00 H new ATOM 98 N PHE A 161 0.535 11.108 -9.443 1.00 0.00 N ATOM 99 CA PHE A 161 0.281 9.871 -10.172 1.00 0.00 C ATOM 100 C PHE A 161 0.322 8.676 -9.223 1.00 0.00 C ATOM 101 O PHE A 161 -0.428 7.714 -9.379 1.00 0.00 O ATOM 102 CB PHE A 161 1.317 9.692 -11.286 1.00 0.00 C ATOM 103 CG PHE A 161 1.088 8.471 -12.131 1.00 0.00 C ATOM 104 CD1 PHE A 161 1.470 7.218 -11.679 1.00 0.00 C ATOM 105 CD2 PHE A 161 0.493 8.577 -13.378 1.00 0.00 C ATOM 106 CE1 PHE A 161 1.262 6.093 -12.455 1.00 0.00 C ATOM 107 CE2 PHE A 161 0.282 7.457 -14.158 1.00 0.00 C ATOM 108 CZ PHE A 161 0.667 6.213 -13.697 1.00 0.00 C ATOM 0 H PHE A 161 1.415 11.566 -9.680 1.00 0.00 H new ATOM 0 HA PHE A 161 -0.712 9.929 -10.618 1.00 0.00 H new ATOM 0 HB2 PHE A 161 1.305 10.574 -11.926 1.00 0.00 H new ATOM 0 HB3 PHE A 161 2.310 9.634 -10.841 1.00 0.00 H new ATOM 0 HD1 PHE A 161 1.935 7.119 -10.709 1.00 0.00 H new ATOM 0 HD2 PHE A 161 0.191 9.547 -13.744 1.00 0.00 H new ATOM 0 HE1 PHE A 161 1.564 5.122 -12.091 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -0.184 7.554 -15.128 1.00 0.00 H new ATOM 0 HZ PHE A 161 0.503 5.336 -14.306 1.00 0.00 H new ATOM 118 N PHE A 162 1.208 8.753 -8.240 1.00 0.00 N ATOM 119 CA PHE A 162 1.361 7.693 -7.250 1.00 0.00 C ATOM 120 C PHE A 162 0.251 7.742 -6.206 1.00 0.00 C ATOM 121 O PHE A 162 -0.343 6.719 -5.866 1.00 0.00 O ATOM 122 CB PHE A 162 2.702 7.825 -6.570 1.00 0.00 C ATOM 123 CG PHE A 162 3.698 6.788 -7.005 1.00 0.00 C ATOM 124 CD1 PHE A 162 3.332 5.454 -7.100 1.00 0.00 C ATOM 125 CD2 PHE A 162 4.998 7.146 -7.322 1.00 0.00 C ATOM 126 CE1 PHE A 162 4.244 4.498 -7.503 1.00 0.00 C ATOM 127 CE2 PHE A 162 5.915 6.193 -7.725 1.00 0.00 C ATOM 128 CZ PHE A 162 5.538 4.868 -7.816 1.00 0.00 C ATOM 0 H PHE A 162 1.837 9.545 -8.105 1.00 0.00 H new ATOM 0 HA PHE A 162 1.298 6.735 -7.767 1.00 0.00 H new ATOM 0 HB2 PHE A 162 3.108 8.816 -6.774 1.00 0.00 H new ATOM 0 HB3 PHE A 162 2.562 7.754 -5.491 1.00 0.00 H new ATOM 0 HD1 PHE A 162 2.322 5.159 -6.856 1.00 0.00 H new ATOM 0 HD2 PHE A 162 5.299 8.181 -7.254 1.00 0.00 H new ATOM 0 HE1 PHE A 162 3.946 3.462 -7.573 1.00 0.00 H new ATOM 0 HE2 PHE A 162 6.926 6.485 -7.969 1.00 0.00 H new ATOM 0 HZ PHE A 162 6.253 4.122 -8.131 1.00 0.00 H new ATOM 138 N LEU A 163 -0.041 8.950 -5.719 1.00 0.00 N ATOM 139 CA LEU A 163 -1.100 9.145 -4.733 1.00 0.00 C ATOM 140 C LEU A 163 -2.435 8.740 -5.342 1.00 0.00 C ATOM 141 O LEU A 163 -3.476 8.739 -4.685 1.00 0.00 O ATOM 142 CB LEU A 163 -1.149 10.608 -4.302 1.00 0.00 C ATOM 143 CG LEU A 163 -2.127 10.926 -3.172 1.00 0.00 C ATOM 144 CD1 LEU A 163 -1.408 10.944 -1.831 1.00 0.00 C ATOM 145 CD2 LEU A 163 -2.821 12.257 -3.427 1.00 0.00 C ATOM 0 H LEU A 163 0.442 9.806 -5.993 1.00 0.00 H new ATOM 0 HA LEU A 163 -0.897 8.528 -3.858 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -0.149 10.911 -3.991 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -1.411 11.216 -5.168 1.00 0.00 H new ATOM 0 HG LEU A 163 -2.885 10.143 -3.142 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -2.121 11.172 -1.039 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -0.960 9.968 -1.645 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -0.628 11.705 -1.847 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -3.514 12.468 -2.613 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -2.076 13.051 -3.484 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -3.370 12.207 -4.367 1.00 0.00 H new ATOM 157 N PHE A 164 -2.369 8.397 -6.616 1.00 0.00 N ATOM 158 CA PHE A 164 -3.511 7.981 -7.387 1.00 0.00 C ATOM 159 C PHE A 164 -3.910 6.552 -7.020 1.00 0.00 C ATOM 160 O PHE A 164 -4.965 6.324 -6.429 1.00 0.00 O ATOM 161 CB PHE A 164 -3.120 8.070 -8.858 1.00 0.00 C ATOM 162 CG PHE A 164 -4.116 8.803 -9.715 1.00 0.00 C ATOM 163 CD1 PHE A 164 -5.477 8.682 -9.481 1.00 0.00 C ATOM 164 CD2 PHE A 164 -3.689 9.613 -10.755 1.00 0.00 C ATOM 165 CE1 PHE A 164 -6.392 9.355 -10.267 1.00 0.00 C ATOM 166 CE2 PHE A 164 -4.600 10.289 -11.544 1.00 0.00 C ATOM 167 CZ PHE A 164 -5.954 10.159 -11.301 1.00 0.00 C ATOM 0 H PHE A 164 -1.499 8.402 -7.148 1.00 0.00 H new ATOM 0 HA PHE A 164 -4.369 8.620 -7.181 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -2.153 8.568 -8.936 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -2.992 7.061 -9.251 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -5.826 8.054 -8.675 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -2.632 9.717 -10.951 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -7.449 9.253 -10.073 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -4.254 10.919 -12.350 1.00 0.00 H new ATOM 0 HZ PHE A 164 -6.668 10.685 -11.918 1.00 0.00 H new ATOM 177 N LEU A 165 -3.052 5.593 -7.364 1.00 0.00 N ATOM 178 CA LEU A 165 -3.317 4.186 -7.055 1.00 0.00 C ATOM 179 C LEU A 165 -3.275 3.933 -5.552 1.00 0.00 C ATOM 180 O LEU A 165 -4.300 3.664 -4.926 1.00 0.00 O ATOM 181 CB LEU A 165 -2.307 3.249 -7.738 1.00 0.00 C ATOM 182 CG LEU A 165 -1.000 3.895 -8.208 1.00 0.00 C ATOM 183 CD1 LEU A 165 0.145 2.898 -8.121 1.00 0.00 C ATOM 184 CD2 LEU A 165 -1.147 4.418 -9.629 1.00 0.00 C ATOM 0 H LEU A 165 -2.173 5.761 -7.853 1.00 0.00 H new ATOM 0 HA LEU A 165 -4.315 3.972 -7.436 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -2.062 2.444 -7.045 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -2.792 2.791 -8.600 1.00 0.00 H new ATOM 0 HG LEU A 165 -0.774 4.737 -7.554 1.00 0.00 H new ATOM 0 HD11 LEU A 165 1.067 3.372 -8.458 1.00 0.00 H new ATOM 0 HD12 LEU A 165 0.263 2.569 -7.089 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -0.073 2.038 -8.754 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -0.210 4.874 -9.948 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -1.395 3.593 -10.297 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -1.942 5.163 -9.662 1.00 0.00 H new ATOM 196 N LEU A 166 -2.073 3.990 -4.990 1.00 0.00 N ATOM 197 CA LEU A 166 -1.877 3.734 -3.572 1.00 0.00 C ATOM 198 C LEU A 166 -0.543 4.320 -3.095 1.00 0.00 C ATOM 199 O LEU A 166 0.505 3.690 -3.234 1.00 0.00 O ATOM 200 CB LEU A 166 -1.927 2.220 -3.339 1.00 0.00 C ATOM 201 CG LEU A 166 -1.346 1.719 -2.013 1.00 0.00 C ATOM 202 CD1 LEU A 166 -2.382 1.816 -0.903 1.00 0.00 C ATOM 203 CD2 LEU A 166 -0.859 0.286 -2.159 1.00 0.00 C ATOM 0 H LEU A 166 -1.218 4.212 -5.499 1.00 0.00 H new ATOM 0 HA LEU A 166 -2.667 4.217 -2.997 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -2.967 1.898 -3.401 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -1.393 1.730 -4.153 1.00 0.00 H new ATOM 0 HG LEU A 166 -0.499 2.351 -1.747 1.00 0.00 H new ATOM 0 HD11 LEU A 166 -1.950 1.455 0.030 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -2.690 2.855 -0.783 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -3.249 1.208 -1.160 1.00 0.00 H new ATOM 0 HD21 LEU A 166 -0.449 -0.057 -1.209 1.00 0.00 H new ATOM 0 HD22 LEU A 166 -1.693 -0.354 -2.447 1.00 0.00 H new ATOM 0 HD23 LEU A 166 -0.086 0.241 -2.926 1.00 0.00 H new ATOM 215 N PRO A 167 -0.570 5.548 -2.537 1.00 0.00 N ATOM 216 CA PRO A 167 0.639 6.229 -2.057 1.00 0.00 C ATOM 217 C PRO A 167 1.322 5.567 -0.859 1.00 0.00 C ATOM 218 O PRO A 167 2.534 5.710 -0.693 1.00 0.00 O ATOM 219 CB PRO A 167 0.157 7.637 -1.686 1.00 0.00 C ATOM 220 CG PRO A 167 -1.319 7.531 -1.513 1.00 0.00 C ATOM 221 CD PRO A 167 -1.780 6.374 -2.360 1.00 0.00 C ATOM 0 HA PRO A 167 1.406 6.205 -2.831 1.00 0.00 H new ATOM 0 HB2 PRO A 167 0.634 7.984 -0.769 1.00 0.00 H new ATOM 0 HB3 PRO A 167 0.408 8.354 -2.467 1.00 0.00 H new ATOM 0 HG2 PRO A 167 -1.574 7.368 -0.466 1.00 0.00 H new ATOM 0 HG3 PRO A 167 -1.811 8.454 -1.821 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -2.576 5.814 -1.869 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -2.173 6.714 -3.318 1.00 0.00 H new ATOM 229 N PRO A 168 0.588 4.857 0.009 1.00 0.00 N ATOM 230 CA PRO A 168 1.182 4.225 1.179 1.00 0.00 C ATOM 231 C PRO A 168 1.676 2.807 0.907 1.00 0.00 C ATOM 232 O PRO A 168 1.236 1.852 1.544 1.00 0.00 O ATOM 233 CB PRO A 168 0.015 4.227 2.145 1.00 0.00 C ATOM 234 CG PRO A 168 -1.166 3.957 1.281 1.00 0.00 C ATOM 235 CD PRO A 168 -0.871 4.623 -0.041 1.00 0.00 C ATOM 0 HA PRO A 168 2.073 4.740 1.538 1.00 0.00 H new ATOM 0 HB2 PRO A 168 0.131 3.462 2.913 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -0.076 5.184 2.659 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -1.320 2.886 1.153 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -2.076 4.359 1.726 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -1.147 3.986 -0.882 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -1.424 5.556 -0.153 1.00 0.00 H new ATOM 243 N ILE A 169 2.599 2.685 -0.039 1.00 0.00 N ATOM 244 CA ILE A 169 3.169 1.391 -0.403 1.00 0.00 C ATOM 245 C ILE A 169 4.192 0.930 0.631 1.00 0.00 C ATOM 246 O ILE A 169 4.347 -0.263 0.883 1.00 0.00 O ATOM 247 CB ILE A 169 3.838 1.463 -1.792 1.00 0.00 C ATOM 248 CG1 ILE A 169 3.734 0.115 -2.508 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.293 1.905 -1.684 1.00 0.00 C ATOM 250 CD1 ILE A 169 4.532 -0.987 -1.846 1.00 0.00 C ATOM 0 H ILE A 169 2.972 3.471 -0.572 1.00 0.00 H new ATOM 0 HA ILE A 169 2.353 0.669 -0.434 1.00 0.00 H new ATOM 0 HB ILE A 169 3.307 2.211 -2.381 1.00 0.00 H new ATOM 0 HG12 ILE A 169 2.687 -0.183 -2.553 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.076 0.232 -3.536 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.736 1.946 -2.679 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.340 2.893 -1.225 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.845 1.193 -1.070 1.00 0.00 H new ATOM 0 HD11 ILE A 169 4.410 -1.913 -2.409 1.00 0.00 H new ATOM 0 HD12 ILE A 169 5.586 -0.711 -1.825 1.00 0.00 H new ATOM 0 HD13 ILE A 169 4.175 -1.133 -0.826 1.00 0.00 H new ATOM 262 N ILE A 170 4.896 1.896 1.203 1.00 0.00 N ATOM 263 CA ILE A 170 5.930 1.626 2.197 1.00 0.00 C ATOM 264 C ILE A 170 5.333 1.113 3.504 1.00 0.00 C ATOM 265 O ILE A 170 5.889 0.215 4.139 1.00 0.00 O ATOM 266 CB ILE A 170 6.763 2.891 2.488 1.00 0.00 C ATOM 267 CG1 ILE A 170 7.299 3.485 1.183 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.905 2.571 3.440 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.541 4.710 0.719 1.00 0.00 C ATOM 0 H ILE A 170 4.769 2.886 0.994 1.00 0.00 H new ATOM 0 HA ILE A 170 6.575 0.855 1.777 1.00 0.00 H new ATOM 0 HB ILE A 170 6.118 3.629 2.965 1.00 0.00 H new ATOM 0 HG12 ILE A 170 8.349 3.746 1.317 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.257 2.725 0.403 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.482 3.476 3.634 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.501 2.191 4.378 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.552 1.817 2.992 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.976 5.077 -0.211 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.496 4.450 0.553 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.605 5.487 1.480 1.00 0.00 H new ATOM 281 N LEU A 171 4.195 1.669 3.900 1.00 0.00 N ATOM 282 CA LEU A 171 3.536 1.238 5.126 1.00 0.00 C ATOM 283 C LEU A 171 3.076 -0.206 4.973 1.00 0.00 C ATOM 284 O LEU A 171 3.507 -1.092 5.709 1.00 0.00 O ATOM 285 CB LEU A 171 2.346 2.147 5.443 1.00 0.00 C ATOM 286 CG LEU A 171 2.675 3.640 5.505 1.00 0.00 C ATOM 287 CD1 LEU A 171 2.198 4.346 4.244 1.00 0.00 C ATOM 288 CD2 LEU A 171 2.056 4.275 6.741 1.00 0.00 C ATOM 0 H LEU A 171 3.713 2.413 3.395 1.00 0.00 H new ATOM 0 HA LEU A 171 4.242 1.304 5.954 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.576 1.990 4.687 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.920 1.844 6.399 1.00 0.00 H new ATOM 0 HG LEU A 171 3.758 3.749 5.571 1.00 0.00 H new ATOM 0 HD11 LEU A 171 2.441 5.407 4.307 1.00 0.00 H new ATOM 0 HD12 LEU A 171 2.692 3.912 3.375 1.00 0.00 H new ATOM 0 HD13 LEU A 171 1.119 4.226 4.146 1.00 0.00 H new ATOM 0 HD21 LEU A 171 2.302 5.337 6.766 1.00 0.00 H new ATOM 0 HD22 LEU A 171 0.973 4.154 6.709 1.00 0.00 H new ATOM 0 HD23 LEU A 171 2.449 3.790 7.635 1.00 0.00 H new ATOM 300 N ASP A 172 2.215 -0.432 3.988 1.00 0.00 N ATOM 301 CA ASP A 172 1.707 -1.764 3.695 1.00 0.00 C ATOM 302 C ASP A 172 2.768 -2.623 3.006 1.00 0.00 C ATOM 303 O ASP A 172 2.496 -3.763 2.628 1.00 0.00 O ATOM 304 CB ASP A 172 0.464 -1.678 2.808 1.00 0.00 C ATOM 305 CG ASP A 172 0.689 -0.818 1.581 1.00 0.00 C ATOM 306 OD1 ASP A 172 1.796 -0.881 1.007 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.244 -0.083 1.193 1.00 0.00 O ATOM 0 H ASP A 172 1.852 0.298 3.375 1.00 0.00 H new ATOM 0 HA ASP A 172 1.444 -2.233 4.643 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.173 -2.681 2.497 1.00 0.00 H new ATOM 0 HB3 ASP A 172 -0.365 -1.271 3.387 1.00 0.00 H new ATOM 312 N ALA A 173 3.978 -2.081 2.841 1.00 0.00 N ATOM 313 CA ALA A 173 5.053 -2.822 2.195 1.00 0.00 C ATOM 314 C ALA A 173 5.533 -3.936 3.113 1.00 0.00 C ATOM 315 O ALA A 173 5.460 -5.116 2.770 1.00 0.00 O ATOM 316 CB ALA A 173 6.207 -1.895 1.840 1.00 0.00 C ATOM 0 H ALA A 173 4.232 -1.141 3.144 1.00 0.00 H new ATOM 0 HA ALA A 173 4.672 -3.259 1.272 1.00 0.00 H new ATOM 0 HB1 ALA A 173 6.999 -2.468 1.359 1.00 0.00 H new ATOM 0 HB2 ALA A 173 5.855 -1.120 1.159 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.594 -1.432 2.748 1.00 0.00 H new ATOM 322 N GLY A 174 5.996 -3.551 4.296 1.00 0.00 N ATOM 323 CA GLY A 174 6.447 -4.522 5.269 1.00 0.00 C ATOM 324 C GLY A 174 5.428 -4.693 6.378 1.00 0.00 C ATOM 325 O GLY A 174 5.421 -5.702 7.083 1.00 0.00 O ATOM 0 H GLY A 174 6.066 -2.579 4.598 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.620 -5.480 4.779 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.400 -4.203 5.692 1.00 0.00 H new ATOM 329 N TYR A 175 4.559 -3.689 6.522 1.00 0.00 N ATOM 330 CA TYR A 175 3.510 -3.693 7.538 1.00 0.00 C ATOM 331 C TYR A 175 4.075 -3.463 8.940 1.00 0.00 C ATOM 332 O TYR A 175 3.322 -3.215 9.883 1.00 0.00 O ATOM 333 CB TYR A 175 2.731 -5.010 7.500 1.00 0.00 C ATOM 334 CG TYR A 175 1.458 -4.988 8.314 1.00 0.00 C ATOM 335 CD1 TYR A 175 1.472 -5.276 9.674 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.238 -4.683 7.722 1.00 0.00 C ATOM 337 CE1 TYR A 175 0.309 -5.258 10.420 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.930 -4.664 8.461 1.00 0.00 C ATOM 339 CZ TYR A 175 -0.889 -4.953 9.808 1.00 0.00 C ATOM 340 OH TYR A 175 -2.049 -4.935 10.547 1.00 0.00 O ATOM 0 H TYR A 175 4.565 -2.853 5.937 1.00 0.00 H new ATOM 0 HA TYR A 175 2.835 -2.868 7.309 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.485 -5.247 6.465 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.372 -5.812 7.867 1.00 0.00 H new ATOM 0 HD1 TYR A 175 2.408 -5.518 10.156 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.202 -4.457 6.667 1.00 0.00 H new ATOM 0 HE1 TYR A 175 0.338 -5.481 11.476 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.870 -4.424 7.986 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.803 -4.701 9.966 1.00 0.00 H new ATOM 350 N PHE A 176 5.396 -3.535 9.076 1.00 0.00 N ATOM 351 CA PHE A 176 6.043 -3.319 10.363 1.00 0.00 C ATOM 352 C PHE A 176 6.506 -1.870 10.492 1.00 0.00 C ATOM 353 O PHE A 176 7.022 -1.463 11.533 1.00 0.00 O ATOM 354 CB PHE A 176 7.234 -4.266 10.524 1.00 0.00 C ATOM 355 CG PHE A 176 8.348 -4.001 9.552 1.00 0.00 C ATOM 356 CD1 PHE A 176 9.226 -2.949 9.755 1.00 0.00 C ATOM 357 CD2 PHE A 176 8.516 -4.802 8.434 1.00 0.00 C ATOM 358 CE1 PHE A 176 10.251 -2.700 8.862 1.00 0.00 C ATOM 359 CE2 PHE A 176 9.539 -4.559 7.537 1.00 0.00 C ATOM 360 CZ PHE A 176 10.407 -3.506 7.752 1.00 0.00 C ATOM 0 H PHE A 176 6.038 -3.741 8.310 1.00 0.00 H new ATOM 0 HA PHE A 176 5.319 -3.526 11.151 1.00 0.00 H new ATOM 0 HB2 PHE A 176 7.621 -4.181 11.539 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.891 -5.293 10.399 1.00 0.00 H new ATOM 0 HD1 PHE A 176 9.108 -2.316 10.622 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.840 -5.626 8.261 1.00 0.00 H new ATOM 0 HE1 PHE A 176 10.929 -1.876 9.032 1.00 0.00 H new ATOM 0 HE2 PHE A 176 9.660 -5.191 6.670 1.00 0.00 H new ATOM 0 HZ PHE A 176 11.207 -3.313 7.052 1.00 0.00 H new ATOM 370 N LEU A 177 6.310 -1.093 9.427 1.00 0.00 N ATOM 371 CA LEU A 177 6.698 0.312 9.418 1.00 0.00 C ATOM 372 C LEU A 177 6.091 1.045 10.614 1.00 0.00 C ATOM 373 O LEU A 177 6.799 1.715 11.366 1.00 0.00 O ATOM 374 CB LEU A 177 6.254 0.972 8.110 1.00 0.00 C ATOM 375 CG LEU A 177 7.366 1.188 7.082 1.00 0.00 C ATOM 376 CD1 LEU A 177 8.226 2.381 7.469 1.00 0.00 C ATOM 377 CD2 LEU A 177 8.219 -0.064 6.940 1.00 0.00 C ATOM 0 H LEU A 177 5.884 -1.416 8.559 1.00 0.00 H new ATOM 0 HA LEU A 177 7.784 0.373 9.493 1.00 0.00 H new ATOM 0 HB2 LEU A 177 5.476 0.358 7.657 1.00 0.00 H new ATOM 0 HB3 LEU A 177 5.803 1.937 8.343 1.00 0.00 H new ATOM 0 HG LEU A 177 6.904 1.396 6.117 1.00 0.00 H new ATOM 0 HD11 LEU A 177 9.012 2.519 6.726 1.00 0.00 H new ATOM 0 HD12 LEU A 177 7.607 3.277 7.513 1.00 0.00 H new ATOM 0 HD13 LEU A 177 8.677 2.203 8.445 1.00 0.00 H new ATOM 0 HD21 LEU A 177 9.004 0.112 6.204 1.00 0.00 H new ATOM 0 HD22 LEU A 177 8.671 -0.307 7.901 1.00 0.00 H new ATOM 0 HD23 LEU A 177 7.594 -0.895 6.613 1.00 0.00 H new ATOM 389 N PRO A 178 4.763 0.922 10.809 1.00 0.00 N ATOM 390 CA PRO A 178 4.062 1.570 11.925 1.00 0.00 C ATOM 391 C PRO A 178 4.611 1.138 13.279 1.00 0.00 C ATOM 392 O PRO A 178 4.766 1.953 14.188 1.00 0.00 O ATOM 393 CB PRO A 178 2.613 1.095 11.766 1.00 0.00 C ATOM 394 CG PRO A 178 2.496 0.690 10.339 1.00 0.00 C ATOM 395 CD PRO A 178 3.841 0.141 9.964 1.00 0.00 C ATOM 0 HA PRO A 178 4.175 2.654 11.899 1.00 0.00 H new ATOM 0 HB2 PRO A 178 2.396 0.260 12.432 1.00 0.00 H new ATOM 0 HB3 PRO A 178 1.908 1.890 12.010 1.00 0.00 H new ATOM 0 HG2 PRO A 178 1.716 -0.060 10.207 1.00 0.00 H new ATOM 0 HG3 PRO A 178 2.231 1.540 9.711 1.00 0.00 H new ATOM 0 HD2 PRO A 178 3.913 -0.927 10.168 1.00 0.00 H new ATOM 0 HD3 PRO A 178 4.052 0.277 8.903 1.00 0.00 H new ATOM 403 N LEU A 179 4.903 -0.154 13.405 1.00 0.00 N ATOM 404 CA LEU A 179 5.434 -0.703 14.648 1.00 0.00 C ATOM 405 C LEU A 179 6.796 -0.098 14.970 1.00 0.00 C ATOM 406 O LEU A 179 6.998 0.467 16.044 1.00 0.00 O ATOM 407 CB LEU A 179 5.551 -2.225 14.545 1.00 0.00 C ATOM 408 CG LEU A 179 4.235 -2.987 14.708 1.00 0.00 C ATOM 409 CD1 LEU A 179 4.162 -4.145 13.725 1.00 0.00 C ATOM 410 CD2 LEU A 179 4.083 -3.489 16.136 1.00 0.00 C ATOM 0 H LEU A 179 4.780 -0.840 12.660 1.00 0.00 H new ATOM 0 HA LEU A 179 4.745 -0.451 15.454 1.00 0.00 H new ATOM 0 HB2 LEU A 179 5.981 -2.476 13.576 1.00 0.00 H new ATOM 0 HB3 LEU A 179 6.251 -2.573 15.304 1.00 0.00 H new ATOM 0 HG LEU A 179 3.414 -2.303 14.494 1.00 0.00 H new ATOM 0 HD11 LEU A 179 3.219 -4.675 13.856 1.00 0.00 H new ATOM 0 HD12 LEU A 179 4.224 -3.762 12.706 1.00 0.00 H new ATOM 0 HD13 LEU A 179 4.991 -4.829 13.907 1.00 0.00 H new ATOM 0 HD21 LEU A 179 3.141 -4.029 16.234 1.00 0.00 H new ATOM 0 HD22 LEU A 179 4.910 -4.156 16.377 1.00 0.00 H new ATOM 0 HD23 LEU A 179 4.088 -2.642 16.822 1.00 0.00 H new ATOM 422 N ARG A 180 7.728 -0.223 14.029 1.00 0.00 N ATOM 423 CA ARG A 180 9.072 0.311 14.210 1.00 0.00 C ATOM 424 C ARG A 180 9.145 1.767 13.762 1.00 0.00 C ATOM 425 O ARG A 180 10.040 2.152 13.006 1.00 0.00 O ATOM 426 CB ARG A 180 10.083 -0.533 13.430 1.00 0.00 C ATOM 427 CG ARG A 180 10.447 -1.834 14.126 1.00 0.00 C ATOM 428 CD ARG A 180 10.986 -1.586 15.527 1.00 0.00 C ATOM 429 NE ARG A 180 9.975 -1.827 16.553 1.00 0.00 N ATOM 430 CZ ARG A 180 10.223 -1.788 17.860 1.00 0.00 C ATOM 431 NH1 ARG A 180 11.445 -1.517 18.303 1.00 0.00 N ATOM 432 NH2 ARG A 180 9.245 -2.017 18.727 1.00 0.00 N ATOM 0 H ARG A 180 7.576 -0.689 13.135 1.00 0.00 H new ATOM 0 HA ARG A 180 9.317 0.269 15.271 1.00 0.00 H new ATOM 0 HB2 ARG A 180 9.674 -0.758 12.445 1.00 0.00 H new ATOM 0 HB3 ARG A 180 10.989 0.052 13.273 1.00 0.00 H new ATOM 0 HG2 ARG A 180 9.568 -2.476 14.182 1.00 0.00 H new ATOM 0 HG3 ARG A 180 11.194 -2.366 13.537 1.00 0.00 H new ATOM 0 HD2 ARG A 180 11.845 -2.234 15.705 1.00 0.00 H new ATOM 0 HD3 ARG A 180 11.341 -0.558 15.602 1.00 0.00 H new ATOM 0 HE ARG A 180 9.024 -2.037 16.250 1.00 0.00 H new ATOM 0 HH11 ARG A 180 12.199 -1.337 17.640 1.00 0.00 H new ATOM 0 HH12 ARG A 180 11.629 -1.488 19.306 1.00 0.00 H new ATOM 0 HH21 ARG A 180 8.304 -2.223 18.392 1.00 0.00 H new ATOM 0 HH22 ARG A 180 9.434 -1.987 19.729 1.00 0.00 H new HETATM 446 N HSL A 181 8.152 2.589 14.260 1.00 0.00 N HETATM 447 CA HSL A 181 8.075 3.997 13.933 1.00 0.00 C HETATM 448 C HSL A 181 8.211 4.882 15.165 1.00 0.00 C HETATM 449 O HSL A 181 9.220 5.127 15.784 1.00 0.00 O HETATM 450 CB HSL A 181 6.738 4.428 13.355 1.00 0.00 C HETATM 451 CG HSL A 181 6.007 4.922 14.594 1.00 0.00 C HETATM 452 OD HSL A 181 7.000 5.370 15.481 1.00 0.00 O HETATM 0 HG3 HSL A 181 5.316 5.727 14.344 1.00 0.00 H new HETATM 0 HG2 HSL A 181 5.416 4.123 15.042 1.00 0.00 H new HETATM 0 HB3 HSL A 181 6.850 5.213 12.607 1.00 0.00 H new HETATM 0 HB2 HSL A 181 6.215 3.601 12.874 1.00 0.00 H new HETATM 0 HA HSL A 181 8.886 4.116 13.214 1.00 0.00 H new TER 459 HSL A 181