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= -0.335 X(o=-0.33,f=-0.34) USER MOD Single : A 158 SER OG : rot -81:sc= 0.611 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 -13.617 6.300 -5.115 1.00 0.00 N ATOM 2 CA PHE A 155 -14.603 5.319 -4.591 1.00 0.00 C ATOM 3 C PHE A 155 -13.923 4.257 -3.735 1.00 0.00 C ATOM 4 O PHE A 155 -14.194 4.139 -2.540 1.00 0.00 O ATOM 5 CB PHE A 155 -15.316 4.664 -5.775 1.00 0.00 C ATOM 6 CG PHE A 155 -16.579 3.950 -5.392 1.00 0.00 C ATOM 7 CD1 PHE A 155 -17.588 4.616 -4.716 1.00 0.00 C ATOM 8 CD2 PHE A 155 -16.758 2.612 -5.707 1.00 0.00 C ATOM 9 CE1 PHE A 155 -18.752 3.963 -4.361 1.00 0.00 C ATOM 10 CE2 PHE A 155 -17.920 1.953 -5.355 1.00 0.00 C ATOM 11 CZ PHE A 155 -18.919 2.629 -4.681 1.00 0.00 C ATOM 0 HA PHE A 155 -15.323 5.839 -3.959 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -15.550 5.428 -6.516 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -14.638 3.956 -6.251 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -17.463 5.659 -4.463 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -15.980 2.079 -6.234 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -19.531 4.494 -3.834 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -18.047 0.910 -5.606 1.00 0.00 H new ATOM 0 HZ PHE A 155 -19.828 2.116 -4.405 1.00 0.00 H new ATOM 23 N LEU A 156 -13.041 3.482 -4.357 1.00 0.00 N ATOM 24 CA LEU A 156 -12.326 2.431 -3.660 1.00 0.00 C ATOM 25 C LEU A 156 -11.124 1.955 -4.468 1.00 0.00 C ATOM 26 O LEU A 156 -11.275 1.336 -5.521 1.00 0.00 O ATOM 27 CB LEU A 156 -13.269 1.265 -3.380 1.00 0.00 C ATOM 28 CG LEU A 156 -13.867 0.602 -4.621 1.00 0.00 C ATOM 29 CD1 LEU A 156 -13.077 -0.641 -5.001 1.00 0.00 C ATOM 30 CD2 LEU A 156 -15.330 0.254 -4.387 1.00 0.00 C ATOM 0 H LEU A 156 -12.807 3.566 -5.346 1.00 0.00 H new ATOM 0 HA LEU A 156 -11.957 2.832 -2.716 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -12.729 0.510 -2.809 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -14.084 1.620 -2.749 1.00 0.00 H new ATOM 0 HG LEU A 156 -13.808 1.310 -5.448 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -13.520 -1.097 -5.887 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -12.044 -0.365 -5.213 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -13.100 -1.353 -4.176 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -15.739 -0.217 -5.281 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -15.410 -0.434 -3.545 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -15.890 1.163 -4.167 1.00 0.00 H new ATOM 42 N GLN A 157 -9.929 2.241 -3.959 1.00 0.00 N ATOM 43 CA GLN A 157 -8.691 1.836 -4.617 1.00 0.00 C ATOM 44 C GLN A 157 -8.383 0.364 -4.351 1.00 0.00 C ATOM 45 O GLN A 157 -7.232 -0.062 -4.435 1.00 0.00 O ATOM 46 CB GLN A 157 -7.525 2.705 -4.140 1.00 0.00 C ATOM 47 CG GLN A 157 -6.324 2.674 -5.071 1.00 0.00 C ATOM 48 CD GLN A 157 -6.692 2.987 -6.509 1.00 0.00 C ATOM 49 OE1 GLN A 157 -6.805 2.088 -7.343 1.00 0.00 O ATOM 50 NE2 GLN A 157 -6.884 4.267 -6.805 1.00 0.00 N ATOM 0 H GLN A 157 -9.792 2.754 -3.088 1.00 0.00 H new ATOM 0 HA GLN A 157 -8.823 1.972 -5.690 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -7.868 3.734 -4.037 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -7.215 2.372 -3.150 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -5.582 3.394 -4.725 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -5.859 1.689 -5.025 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -6.780 4.979 -6.082 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -7.136 4.538 -7.755 1.00 0.00 H new ATOM 59 N SER A 158 -9.419 -0.403 -4.021 1.00 0.00 N ATOM 60 CA SER A 158 -9.278 -1.822 -3.728 1.00 0.00 C ATOM 61 C SER A 158 -8.744 -2.032 -2.318 1.00 0.00 C ATOM 62 O SER A 158 -7.841 -2.837 -2.090 1.00 0.00 O ATOM 63 CB SER A 158 -8.378 -2.517 -4.758 1.00 0.00 C ATOM 64 OG SER A 158 -7.018 -2.491 -4.358 1.00 0.00 O ATOM 0 H SER A 158 -10.376 -0.057 -3.950 1.00 0.00 H new ATOM 0 HA SER A 158 -10.268 -2.274 -3.791 1.00 0.00 H new ATOM 0 HB2 SER A 158 -8.701 -3.550 -4.887 1.00 0.00 H new ATOM 0 HB3 SER A 158 -8.484 -2.026 -5.726 1.00 0.00 H new ATOM 0 HG SER A 158 -6.629 -1.619 -4.579 1.00 0.00 H new ATOM 70 N ASP A 159 -9.329 -1.305 -1.373 1.00 0.00 N ATOM 71 CA ASP A 159 -8.943 -1.395 0.029 1.00 0.00 C ATOM 72 C ASP A 159 -10.064 -0.889 0.917 1.00 0.00 C ATOM 73 O ASP A 159 -10.607 -1.641 1.720 1.00 0.00 O ATOM 74 CB ASP A 159 -7.687 -0.572 0.307 1.00 0.00 C ATOM 75 CG ASP A 159 -6.542 -0.909 -0.629 1.00 0.00 C ATOM 76 OD1 ASP A 159 -6.088 -2.071 -0.619 1.00 0.00 O ATOM 77 OD2 ASP A 159 -6.099 -0.007 -1.371 1.00 0.00 O ATOM 0 H ASP A 159 -10.080 -0.640 -1.556 1.00 0.00 H new ATOM 0 HA ASP A 159 -8.739 -2.443 0.248 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -7.925 0.488 0.215 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -7.370 -0.739 1.336 1.00 0.00 H new ATOM 82 N VAL A 160 -10.381 0.398 0.762 1.00 0.00 N ATOM 83 CA VAL A 160 -11.423 1.079 1.540 1.00 0.00 C ATOM 84 C VAL A 160 -11.199 0.938 3.047 1.00 0.00 C ATOM 85 O VAL A 160 -11.190 1.932 3.773 1.00 0.00 O ATOM 86 CB VAL A 160 -12.856 0.618 1.163 1.00 0.00 C ATOM 87 CG1 VAL A 160 -13.090 -0.854 1.469 1.00 0.00 C ATOM 88 CG2 VAL A 160 -13.889 1.481 1.874 1.00 0.00 C ATOM 0 H VAL A 160 -9.918 1.005 0.086 1.00 0.00 H new ATOM 0 HA VAL A 160 -11.340 2.134 1.278 1.00 0.00 H new ATOM 0 HB VAL A 160 -12.964 0.740 0.085 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -14.107 -1.127 1.187 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -12.382 -1.460 0.904 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -12.949 -1.031 2.535 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -14.891 1.148 1.602 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -13.758 1.392 2.952 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -13.760 2.522 1.578 1.00 0.00 H new ATOM 98 N PHE A 161 -10.999 -0.289 3.513 1.00 0.00 N ATOM 99 CA PHE A 161 -10.753 -0.543 4.920 1.00 0.00 C ATOM 100 C PHE A 161 -9.342 -0.124 5.323 1.00 0.00 C ATOM 101 O PHE A 161 -8.949 -0.279 6.479 1.00 0.00 O ATOM 102 CB PHE A 161 -10.975 -2.022 5.241 1.00 0.00 C ATOM 103 CG PHE A 161 -12.418 -2.376 5.471 1.00 0.00 C ATOM 104 CD1 PHE A 161 -12.971 -2.296 6.739 1.00 0.00 C ATOM 105 CD2 PHE A 161 -13.220 -2.785 4.418 1.00 0.00 C ATOM 106 CE1 PHE A 161 -14.298 -2.617 6.953 1.00 0.00 C ATOM 107 CE2 PHE A 161 -14.549 -3.108 4.626 1.00 0.00 C ATOM 108 CZ PHE A 161 -15.088 -3.024 5.894 1.00 0.00 C ATOM 0 H PHE A 161 -11.003 -1.126 2.930 1.00 0.00 H new ATOM 0 HA PHE A 161 -11.459 0.056 5.494 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -10.587 -2.626 4.420 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -10.399 -2.283 6.129 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -12.358 -1.979 7.570 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -12.803 -2.852 3.424 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -14.717 -2.550 7.946 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -15.164 -3.426 3.797 1.00 0.00 H new ATOM 0 HZ PHE A 161 -16.125 -3.276 6.059 1.00 0.00 H new ATOM 118 N PHE A 162 -8.579 0.412 4.371 1.00 0.00 N ATOM 119 CA PHE A 162 -7.221 0.848 4.654 1.00 0.00 C ATOM 120 C PHE A 162 -6.644 1.687 3.513 1.00 0.00 C ATOM 121 O PHE A 162 -5.443 1.953 3.477 1.00 0.00 O ATOM 122 CB PHE A 162 -6.326 -0.360 4.965 1.00 0.00 C ATOM 123 CG PHE A 162 -5.686 -0.998 3.763 1.00 0.00 C ATOM 124 CD1 PHE A 162 -4.465 -0.544 3.289 1.00 0.00 C ATOM 125 CD2 PHE A 162 -6.298 -2.059 3.116 1.00 0.00 C ATOM 126 CE1 PHE A 162 -3.868 -1.134 2.192 1.00 0.00 C ATOM 127 CE2 PHE A 162 -5.707 -2.653 2.017 1.00 0.00 C ATOM 128 CZ PHE A 162 -4.490 -2.189 1.555 1.00 0.00 C ATOM 0 H PHE A 162 -8.879 0.552 3.406 1.00 0.00 H new ATOM 0 HA PHE A 162 -7.252 1.490 5.534 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -5.541 -0.045 5.653 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -6.921 -1.111 5.484 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -3.974 0.281 3.784 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -7.248 -2.426 3.475 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -2.916 -0.771 1.833 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -6.195 -3.478 1.520 1.00 0.00 H new ATOM 0 HZ PHE A 162 -4.026 -2.651 0.696 1.00 0.00 H new ATOM 138 N LEU A 163 -7.507 2.140 2.605 1.00 0.00 N ATOM 139 CA LEU A 163 -7.071 2.980 1.504 1.00 0.00 C ATOM 140 C LEU A 163 -6.608 4.317 2.061 1.00 0.00 C ATOM 141 O LEU A 163 -5.684 4.942 1.541 1.00 0.00 O ATOM 142 CB LEU A 163 -8.215 3.194 0.509 1.00 0.00 C ATOM 143 CG LEU A 163 -7.977 4.287 -0.534 1.00 0.00 C ATOM 144 CD1 LEU A 163 -6.729 3.980 -1.342 1.00 0.00 C ATOM 145 CD2 LEU A 163 -9.189 4.428 -1.443 1.00 0.00 C ATOM 0 H LEU A 163 -8.507 1.938 2.614 1.00 0.00 H new ATOM 0 HA LEU A 163 -6.249 2.493 0.979 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -8.404 2.254 -0.010 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -9.119 3.438 1.067 1.00 0.00 H new ATOM 0 HG LEU A 163 -7.827 5.236 -0.019 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -6.571 4.766 -2.081 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -5.868 3.930 -0.676 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -6.851 3.023 -1.850 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -9.003 5.210 -2.179 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -9.371 3.483 -1.955 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -10.062 4.692 -0.847 1.00 0.00 H new ATOM 157 N PHE A 164 -7.265 4.739 3.137 1.00 0.00 N ATOM 158 CA PHE A 164 -6.942 5.996 3.801 1.00 0.00 C ATOM 159 C PHE A 164 -6.852 7.138 2.795 1.00 0.00 C ATOM 160 O PHE A 164 -6.088 8.085 2.988 1.00 0.00 O ATOM 161 CB PHE A 164 -5.626 5.862 4.573 1.00 0.00 C ATOM 162 CG PHE A 164 -5.791 5.986 6.060 1.00 0.00 C ATOM 163 CD1 PHE A 164 -6.164 7.191 6.631 1.00 0.00 C ATOM 164 CD2 PHE A 164 -5.574 4.896 6.887 1.00 0.00 C ATOM 165 CE1 PHE A 164 -6.317 7.308 7.999 1.00 0.00 C ATOM 166 CE2 PHE A 164 -5.726 5.007 8.256 1.00 0.00 C ATOM 167 CZ PHE A 164 -6.098 6.214 8.813 1.00 0.00 C ATOM 0 H PHE A 164 -8.031 4.223 3.570 1.00 0.00 H new ATOM 0 HA PHE A 164 -7.743 6.227 4.504 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -5.176 4.896 4.344 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -4.931 6.627 4.227 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -6.337 8.050 5.999 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -5.283 3.949 6.457 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -6.608 8.254 8.431 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -5.554 4.150 8.890 1.00 0.00 H new ATOM 0 HZ PHE A 164 -6.217 6.303 9.883 1.00 0.00 H new ATOM 177 N LEU A 165 -7.627 7.028 1.714 1.00 0.00 N ATOM 178 CA LEU A 165 -7.643 8.041 0.649 1.00 0.00 C ATOM 179 C LEU A 165 -6.565 7.760 -0.388 1.00 0.00 C ATOM 180 O LEU A 165 -6.662 8.200 -1.533 1.00 0.00 O ATOM 181 CB LEU A 165 -7.428 9.448 1.210 1.00 0.00 C ATOM 182 CG LEU A 165 -8.270 10.543 0.551 1.00 0.00 C ATOM 183 CD1 LEU A 165 -7.915 11.906 1.124 1.00 0.00 C ATOM 184 CD2 LEU A 165 -8.074 10.529 -0.958 1.00 0.00 C ATOM 0 H LEU A 165 -8.257 6.243 1.550 1.00 0.00 H new ATOM 0 HA LEU A 165 -8.626 7.989 0.180 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -7.648 9.435 2.278 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -6.375 9.708 1.105 1.00 0.00 H new ATOM 0 HG LEU A 165 -9.321 10.345 0.763 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -8.523 12.672 0.644 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -8.106 11.911 2.197 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -6.860 12.114 0.943 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -8.680 11.314 -1.411 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -7.023 10.702 -1.190 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -8.378 9.561 -1.355 1.00 0.00 H new ATOM 196 N LEU A 166 -5.527 7.050 0.030 1.00 0.00 N ATOM 197 CA LEU A 166 -4.417 6.735 -0.846 1.00 0.00 C ATOM 198 C LEU A 166 -3.665 5.519 -0.307 1.00 0.00 C ATOM 199 O LEU A 166 -3.363 5.449 0.884 1.00 0.00 O ATOM 200 CB LEU A 166 -3.508 7.968 -0.956 1.00 0.00 C ATOM 201 CG LEU A 166 -2.108 7.832 -0.345 1.00 0.00 C ATOM 202 CD1 LEU A 166 -1.206 7.011 -1.253 1.00 0.00 C ATOM 203 CD2 LEU A 166 -1.504 9.205 -0.090 1.00 0.00 C ATOM 0 H LEU A 166 -5.434 6.681 0.976 1.00 0.00 H new ATOM 0 HA LEU A 166 -4.775 6.482 -1.844 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -3.399 8.220 -2.011 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -4.011 8.808 -0.478 1.00 0.00 H new ATOM 0 HG LEU A 166 -2.197 7.312 0.609 1.00 0.00 H new ATOM 0 HD11 LEU A 166 -0.217 6.926 -0.803 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -1.632 6.016 -1.386 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -1.122 7.502 -2.223 1.00 0.00 H new ATOM 0 HD21 LEU A 166 -0.511 9.091 0.344 1.00 0.00 H new ATOM 0 HD22 LEU A 166 -1.429 9.750 -1.031 1.00 0.00 H new ATOM 0 HD23 LEU A 166 -2.140 9.760 0.600 1.00 0.00 H new ATOM 215 N PRO A 167 -3.370 4.533 -1.169 1.00 0.00 N ATOM 216 CA PRO A 167 -2.675 3.315 -0.749 1.00 0.00 C ATOM 217 C PRO A 167 -1.230 3.572 -0.324 1.00 0.00 C ATOM 218 O PRO A 167 -0.414 4.037 -1.119 1.00 0.00 O ATOM 219 CB PRO A 167 -2.711 2.427 -1.994 1.00 0.00 C ATOM 220 CG PRO A 167 -2.874 3.374 -3.132 1.00 0.00 C ATOM 221 CD PRO A 167 -3.701 4.513 -2.606 1.00 0.00 C ATOM 0 HA PRO A 167 -3.150 2.869 0.125 1.00 0.00 H new ATOM 0 HB2 PRO A 167 -1.794 1.845 -2.092 1.00 0.00 H new ATOM 0 HB3 PRO A 167 -3.536 1.716 -1.949 1.00 0.00 H new ATOM 0 HG2 PRO A 167 -1.906 3.726 -3.488 1.00 0.00 H new ATOM 0 HG3 PRO A 167 -3.367 2.890 -3.975 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -3.445 5.455 -3.092 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -4.766 4.348 -2.772 1.00 0.00 H new ATOM 229 N PRO A 168 -0.892 3.254 0.938 1.00 0.00 N ATOM 230 CA PRO A 168 0.452 3.432 1.469 1.00 0.00 C ATOM 231 C PRO A 168 1.335 2.231 1.161 1.00 0.00 C ATOM 232 O PRO A 168 1.310 1.230 1.875 1.00 0.00 O ATOM 233 CB PRO A 168 0.199 3.547 2.967 1.00 0.00 C ATOM 234 CG PRO A 168 -0.968 2.653 3.208 1.00 0.00 C ATOM 235 CD PRO A 168 -1.797 2.679 1.947 1.00 0.00 C ATOM 0 HA PRO A 168 0.974 4.289 1.042 1.00 0.00 H new ATOM 0 HB2 PRO A 168 1.069 3.232 3.544 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -0.020 4.575 3.257 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -0.639 1.639 3.435 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -1.551 2.998 4.062 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -2.126 1.679 1.665 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -2.694 3.286 2.071 1.00 0.00 H new ATOM 243 N ILE A 169 2.102 2.338 0.088 1.00 0.00 N ATOM 244 CA ILE A 169 2.987 1.259 -0.343 1.00 0.00 C ATOM 245 C ILE A 169 4.087 1.004 0.676 1.00 0.00 C ATOM 246 O ILE A 169 4.537 -0.126 0.850 1.00 0.00 O ATOM 247 CB ILE A 169 3.649 1.588 -1.690 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.178 3.021 -1.674 1.00 0.00 C ATOM 249 CG2 ILE A 169 2.666 1.387 -2.833 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.290 3.271 -2.668 1.00 0.00 C ATOM 0 H ILE A 169 2.132 3.166 -0.507 1.00 0.00 H new ATOM 0 HA ILE A 169 2.366 0.369 -0.443 1.00 0.00 H new ATOM 0 HB ILE A 169 4.487 0.909 -1.846 1.00 0.00 H new ATOM 0 HG12 ILE A 169 3.355 3.705 -1.883 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.539 3.254 -0.672 1.00 0.00 H new ATOM 0 HG21 ILE A 169 3.154 1.625 -3.778 1.00 0.00 H new ATOM 0 HG22 ILE A 169 2.333 0.349 -2.848 1.00 0.00 H new ATOM 0 HG23 ILE A 169 1.806 2.042 -2.693 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.614 4.309 -2.598 1.00 0.00 H new ATOM 0 HD12 ILE A 169 6.130 2.613 -2.447 1.00 0.00 H new ATOM 0 HD13 ILE A 169 4.928 3.071 -3.677 1.00 0.00 H new ATOM 262 N ILE A 170 4.511 2.065 1.341 1.00 0.00 N ATOM 263 CA ILE A 170 5.559 1.982 2.345 1.00 0.00 C ATOM 264 C ILE A 170 5.041 1.332 3.623 1.00 0.00 C ATOM 265 O ILE A 170 5.723 0.507 4.230 1.00 0.00 O ATOM 266 CB ILE A 170 6.123 3.379 2.669 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.534 4.109 1.384 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.301 3.270 3.626 1.00 0.00 C ATOM 269 CD1 ILE A 170 7.184 3.216 0.345 1.00 0.00 C ATOM 0 H ILE A 170 4.140 3.005 1.201 1.00 0.00 H new ATOM 0 HA ILE A 170 6.357 1.364 1.934 1.00 0.00 H new ATOM 0 HB ILE A 170 5.340 3.961 3.155 1.00 0.00 H new ATOM 0 HG12 ILE A 170 5.652 4.575 0.946 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.225 4.912 1.640 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.686 4.266 3.844 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.975 2.797 4.552 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.087 2.669 3.169 1.00 0.00 H new ATOM 0 HD11 ILE A 170 7.444 3.808 -0.532 1.00 0.00 H new ATOM 0 HD12 ILE A 170 8.087 2.770 0.762 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.489 2.427 0.057 1.00 0.00 H new ATOM 281 N LEU A 171 3.823 1.691 4.018 1.00 0.00 N ATOM 282 CA LEU A 171 3.217 1.116 5.213 1.00 0.00 C ATOM 283 C LEU A 171 2.951 -0.365 4.980 1.00 0.00 C ATOM 284 O LEU A 171 3.424 -1.221 5.727 1.00 0.00 O ATOM 285 CB LEU A 171 1.915 1.839 5.562 1.00 0.00 C ATOM 286 CG LEU A 171 2.054 3.344 5.805 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.712 3.948 6.191 1.00 0.00 C ATOM 288 CD2 LEU A 171 3.092 3.615 6.882 1.00 0.00 C ATOM 0 H LEU A 171 3.240 2.372 3.532 1.00 0.00 H new ATOM 0 HA LEU A 171 3.904 1.235 6.051 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.202 1.682 4.753 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.491 1.380 6.455 1.00 0.00 H new ATOM 0 HG LEU A 171 2.388 3.814 4.880 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.830 5.018 6.360 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.005 3.784 5.387 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.349 3.475 7.103 1.00 0.00 H new ATOM 0 HD21 LEU A 171 3.178 4.690 7.042 1.00 0.00 H new ATOM 0 HD22 LEU A 171 2.787 3.133 7.811 1.00 0.00 H new ATOM 0 HD23 LEU A 171 4.056 3.217 6.566 1.00 0.00 H new ATOM 300 N ASP A 172 2.207 -0.657 3.916 1.00 0.00 N ATOM 301 CA ASP A 172 1.894 -2.032 3.550 1.00 0.00 C ATOM 302 C ASP A 172 3.106 -2.730 2.944 1.00 0.00 C ATOM 303 O ASP A 172 3.026 -3.897 2.559 1.00 0.00 O ATOM 304 CB ASP A 172 0.733 -2.082 2.556 1.00 0.00 C ATOM 305 CG ASP A 172 1.032 -1.340 1.268 1.00 0.00 C ATOM 306 OD1 ASP A 172 2.166 -1.462 0.760 1.00 0.00 O ATOM 307 OD2 ASP A 172 0.129 -0.640 0.764 1.00 0.00 O ATOM 0 H ASP A 172 1.809 0.045 3.291 1.00 0.00 H new ATOM 0 HA ASP A 172 1.606 -2.552 4.464 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.502 -3.122 2.326 1.00 0.00 H new ATOM 0 HB3 ASP A 172 -0.155 -1.653 3.020 1.00 0.00 H new ATOM 312 N ALA A 173 4.231 -2.022 2.853 1.00 0.00 N ATOM 313 CA ALA A 173 5.431 -2.607 2.286 1.00 0.00 C ATOM 314 C ALA A 173 5.990 -3.645 3.248 1.00 0.00 C ATOM 315 O ALA A 173 6.379 -4.745 2.850 1.00 0.00 O ATOM 316 CB ALA A 173 6.474 -1.535 1.997 1.00 0.00 C ATOM 0 H ALA A 173 4.330 -1.055 3.162 1.00 0.00 H new ATOM 0 HA ALA A 173 5.176 -3.088 1.342 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.364 -1.999 1.572 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.068 -0.814 1.288 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.737 -1.025 2.923 1.00 0.00 H new ATOM 322 N GLY A 174 5.995 -3.286 4.525 1.00 0.00 N ATOM 323 CA GLY A 174 6.469 -4.181 5.560 1.00 0.00 C ATOM 324 C GLY A 174 5.384 -4.472 6.579 1.00 0.00 C ATOM 325 O GLY A 174 5.414 -5.501 7.255 1.00 0.00 O ATOM 0 H GLY A 174 5.675 -2.379 4.864 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.807 -5.114 5.109 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.330 -3.738 6.060 1.00 0.00 H new ATOM 329 N TYR A 175 4.417 -3.558 6.686 1.00 0.00 N ATOM 330 CA TYR A 175 3.301 -3.695 7.620 1.00 0.00 C ATOM 331 C TYR A 175 3.729 -3.406 9.055 1.00 0.00 C ATOM 332 O TYR A 175 3.007 -2.750 9.805 1.00 0.00 O ATOM 333 CB TYR A 175 2.683 -5.094 7.524 1.00 0.00 C ATOM 334 CG TYR A 175 1.170 -5.086 7.485 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.481 -4.163 6.709 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.432 -6.003 8.225 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.900 -4.151 6.671 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.951 -5.997 8.191 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.611 -5.070 7.414 1.00 0.00 C ATOM 340 OH TYR A 175 -2.987 -5.062 7.379 1.00 0.00 O ATOM 0 H TYR A 175 4.387 -2.705 6.128 1.00 0.00 H new ATOM 0 HA TYR A 175 2.550 -2.957 7.339 1.00 0.00 H new ATOM 0 HB2 TYR A 175 3.059 -5.587 6.628 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.013 -5.687 8.377 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.034 -3.442 6.125 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.946 -6.731 8.835 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.420 -3.426 6.063 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.511 -6.716 8.771 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.333 -5.774 7.957 1.00 0.00 H new ATOM 350 N PHE A 176 4.902 -3.892 9.433 1.00 0.00 N ATOM 351 CA PHE A 176 5.420 -3.679 10.776 1.00 0.00 C ATOM 352 C PHE A 176 6.330 -2.451 10.823 1.00 0.00 C ATOM 353 O PHE A 176 6.759 -2.026 11.895 1.00 0.00 O ATOM 354 CB PHE A 176 6.186 -4.916 11.233 1.00 0.00 C ATOM 355 CG PHE A 176 5.298 -6.075 11.588 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.169 -5.888 12.369 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.595 -7.352 11.140 1.00 0.00 C ATOM 358 CE1 PHE A 176 3.352 -6.953 12.696 1.00 0.00 C ATOM 359 CE2 PHE A 176 4.781 -8.422 11.463 1.00 0.00 C ATOM 360 CZ PHE A 176 3.658 -8.222 12.242 1.00 0.00 C ATOM 0 H PHE A 176 5.514 -4.438 8.827 1.00 0.00 H new ATOM 0 HA PHE A 176 4.580 -3.504 11.448 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.871 -5.222 10.442 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.795 -4.657 12.099 1.00 0.00 H new ATOM 0 HD1 PHE A 176 3.925 -4.898 12.726 1.00 0.00 H new ATOM 0 HD2 PHE A 176 6.472 -7.514 10.531 1.00 0.00 H new ATOM 0 HE1 PHE A 176 2.475 -6.794 13.306 1.00 0.00 H new ATOM 0 HE2 PHE A 176 5.023 -9.412 11.107 1.00 0.00 H new ATOM 0 HZ PHE A 176 3.020 -9.056 12.496 1.00 0.00 H new ATOM 370 N LEU A 177 6.616 -1.884 9.652 1.00 0.00 N ATOM 371 CA LEU A 177 7.467 -0.704 9.552 1.00 0.00 C ATOM 372 C LEU A 177 6.952 0.429 10.448 1.00 0.00 C ATOM 373 O LEU A 177 7.735 1.078 11.139 1.00 0.00 O ATOM 374 CB LEU A 177 7.555 -0.248 8.088 1.00 0.00 C ATOM 375 CG LEU A 177 7.337 1.248 7.835 1.00 0.00 C ATOM 376 CD1 LEU A 177 8.465 2.063 8.450 1.00 0.00 C ATOM 377 CD2 LEU A 177 7.226 1.525 6.342 1.00 0.00 C ATOM 0 H LEU A 177 6.268 -2.226 8.756 1.00 0.00 H new ATOM 0 HA LEU A 177 8.466 -0.967 9.900 1.00 0.00 H new ATOM 0 HB2 LEU A 177 8.537 -0.522 7.701 1.00 0.00 H new ATOM 0 HB3 LEU A 177 6.818 -0.805 7.510 1.00 0.00 H new ATOM 0 HG LEU A 177 6.402 1.546 8.309 1.00 0.00 H new ATOM 0 HD11 LEU A 177 8.294 3.123 8.260 1.00 0.00 H new ATOM 0 HD12 LEU A 177 8.497 1.887 9.525 1.00 0.00 H new ATOM 0 HD13 LEU A 177 9.414 1.764 8.005 1.00 0.00 H new ATOM 0 HD21 LEU A 177 7.071 2.592 6.180 1.00 0.00 H new ATOM 0 HD22 LEU A 177 8.144 1.212 5.845 1.00 0.00 H new ATOM 0 HD23 LEU A 177 6.383 0.970 5.931 1.00 0.00 H new ATOM 389 N PRO A 178 5.629 0.686 10.438 1.00 0.00 N ATOM 390 CA PRO A 178 5.019 1.751 11.250 1.00 0.00 C ATOM 391 C PRO A 178 5.263 1.563 12.746 1.00 0.00 C ATOM 392 O PRO A 178 4.338 1.281 13.507 1.00 0.00 O ATOM 393 CB PRO A 178 3.522 1.635 10.936 1.00 0.00 C ATOM 394 CG PRO A 178 3.454 0.910 9.637 1.00 0.00 C ATOM 395 CD PRO A 178 4.624 -0.030 9.632 1.00 0.00 C ATOM 0 HA PRO A 178 5.444 2.727 11.014 1.00 0.00 H new ATOM 0 HB2 PRO A 178 2.996 1.090 11.720 1.00 0.00 H new ATOM 0 HB3 PRO A 178 3.057 2.618 10.864 1.00 0.00 H new ATOM 0 HG2 PRO A 178 2.515 0.366 9.542 1.00 0.00 H new ATOM 0 HG3 PRO A 178 3.507 1.604 8.798 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.368 -0.995 10.070 1.00 0.00 H new ATOM 0 HD3 PRO A 178 4.981 -0.224 8.621 1.00 0.00 H new ATOM 403 N LEU A 179 6.513 1.732 13.162 1.00 0.00 N ATOM 404 CA LEU A 179 6.882 1.593 14.567 1.00 0.00 C ATOM 405 C LEU A 179 7.314 2.938 15.148 1.00 0.00 C ATOM 406 O LEU A 179 7.564 3.058 16.347 1.00 0.00 O ATOM 407 CB LEU A 179 8.005 0.565 14.723 1.00 0.00 C ATOM 408 CG LEU A 179 7.778 -0.478 15.823 1.00 0.00 C ATOM 409 CD1 LEU A 179 7.719 -1.878 15.231 1.00 0.00 C ATOM 410 CD2 LEU A 179 8.869 -0.390 16.880 1.00 0.00 C ATOM 0 H LEU A 179 7.290 1.966 12.545 1.00 0.00 H new ATOM 0 HA LEU A 179 6.008 1.245 15.117 1.00 0.00 H new ATOM 0 HB2 LEU A 179 8.138 0.047 13.773 1.00 0.00 H new ATOM 0 HB3 LEU A 179 8.935 1.094 14.930 1.00 0.00 H new ATOM 0 HG LEU A 179 6.821 -0.267 16.300 1.00 0.00 H new ATOM 0 HD11 LEU A 179 7.557 -2.604 16.028 1.00 0.00 H new ATOM 0 HD12 LEU A 179 6.899 -1.936 14.515 1.00 0.00 H new ATOM 0 HD13 LEU A 179 8.659 -2.099 14.725 1.00 0.00 H new ATOM 0 HD21 LEU A 179 8.689 -1.139 17.652 1.00 0.00 H new ATOM 0 HD22 LEU A 179 9.839 -0.571 16.417 1.00 0.00 H new ATOM 0 HD23 LEU A 179 8.861 0.603 17.329 1.00 0.00 H new ATOM 422 N ARG A 180 7.387 3.947 14.285 1.00 0.00 N ATOM 423 CA ARG A 180 7.773 5.292 14.688 1.00 0.00 C ATOM 424 C ARG A 180 7.040 6.304 13.820 1.00 0.00 C ATOM 425 O ARG A 180 7.614 7.301 13.379 1.00 0.00 O ATOM 426 CB ARG A 180 9.287 5.480 14.549 1.00 0.00 C ATOM 427 CG ARG A 180 10.089 4.821 15.661 1.00 0.00 C ATOM 428 CD ARG A 180 11.405 4.263 15.141 1.00 0.00 C ATOM 429 NE ARG A 180 11.225 2.990 14.448 1.00 0.00 N ATOM 430 CZ ARG A 180 12.225 2.176 14.119 1.00 0.00 C ATOM 431 NH1 ARG A 180 13.477 2.497 14.420 1.00 0.00 N ATOM 432 NH2 ARG A 180 11.973 1.037 13.488 1.00 0.00 N ATOM 0 H ARG A 180 7.181 3.854 13.290 1.00 0.00 H new ATOM 0 HA ARG A 180 7.504 5.443 15.733 1.00 0.00 H new ATOM 0 HB2 ARG A 180 9.608 5.072 13.591 1.00 0.00 H new ATOM 0 HB3 ARG A 180 9.512 6.546 14.534 1.00 0.00 H new ATOM 0 HG2 ARG A 180 10.286 5.548 16.449 1.00 0.00 H new ATOM 0 HG3 ARG A 180 9.503 4.018 16.108 1.00 0.00 H new ATOM 0 HD2 ARG A 180 11.861 4.984 14.462 1.00 0.00 H new ATOM 0 HD3 ARG A 180 12.095 4.128 15.974 1.00 0.00 H new ATOM 0 HE ARG A 180 10.276 2.708 14.202 1.00 0.00 H new ATOM 0 HH11 ARG A 180 13.677 3.371 14.906 1.00 0.00 H new ATOM 0 HH12 ARG A 180 14.240 1.869 14.165 1.00 0.00 H new ATOM 0 HH21 ARG A 180 11.013 0.785 13.255 1.00 0.00 H new ATOM 0 HH22 ARG A 180 12.740 0.413 13.236 1.00 0.00 H new HETATM 446 N HSL A 181 5.713 6.001 13.579 1.00 0.00 N HETATM 447 CA HSL A 181 4.857 6.839 12.770 1.00 0.00 C HETATM 448 C HSL A 181 3.679 7.393 13.559 1.00 0.00 C HETATM 449 O HSL A 181 3.706 8.256 14.404 1.00 0.00 O HETATM 450 CB HSL A 181 4.193 6.098 11.619 1.00 0.00 C HETATM 451 CG HSL A 181 2.804 5.808 12.173 1.00 0.00 C HETATM 452 OD HSL A 181 2.558 6.767 13.169 1.00 0.00 O HETATM 0 HG3 HSL A 181 2.053 5.867 11.385 1.00 0.00 H new HETATM 0 HG2 HSL A 181 2.755 4.800 12.586 1.00 0.00 H new HETATM 0 HB3 HSL A 181 4.151 6.706 10.715 1.00 0.00 H new HETATM 0 HB2 HSL A 181 4.727 5.183 11.363 1.00 0.00 H new HETATM 0 HA HSL A 181 5.538 7.613 12.416 1.00 0.00 H new TER 459 HSL A 181