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= -0.31 X(o=-0.31,f=-0.31) USER MOD Single : A 158 SER OG : rot -56:sc= 0.392 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 -13.265 10.880 -3.916 1.00 0.00 N ATOM 2 CA PHE A 155 -12.065 10.804 -4.791 1.00 0.00 C ATOM 3 C PHE A 155 -11.701 9.358 -5.110 1.00 0.00 C ATOM 4 O PHE A 155 -11.543 8.531 -4.212 1.00 0.00 O ATOM 5 CB PHE A 155 -10.900 11.500 -4.087 1.00 0.00 C ATOM 6 CG PHE A 155 -10.770 11.136 -2.635 1.00 0.00 C ATOM 7 CD1 PHE A 155 -11.597 11.715 -1.684 1.00 0.00 C ATOM 8 CD2 PHE A 155 -9.821 10.216 -2.219 1.00 0.00 C ATOM 9 CE1 PHE A 155 -11.480 11.380 -0.348 1.00 0.00 C ATOM 10 CE2 PHE A 155 -9.700 9.878 -0.884 1.00 0.00 C ATOM 11 CZ PHE A 155 -10.531 10.461 0.052 1.00 0.00 C ATOM 0 HA PHE A 155 -12.283 11.301 -5.736 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -9.973 11.247 -4.601 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -11.027 12.579 -4.172 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -12.341 12.436 -1.991 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -9.168 9.757 -2.947 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -12.131 11.837 0.383 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -8.956 9.159 -0.574 1.00 0.00 H new ATOM 0 HZ PHE A 155 -10.439 10.198 1.095 1.00 0.00 H new ATOM 23 N LEU A 156 -11.574 9.062 -6.399 1.00 0.00 N ATOM 24 CA LEU A 156 -11.234 7.722 -6.853 1.00 0.00 C ATOM 25 C LEU A 156 -9.759 7.416 -6.609 1.00 0.00 C ATOM 26 O LEU A 156 -9.404 6.312 -6.195 1.00 0.00 O ATOM 27 CB LEU A 156 -11.559 7.575 -8.345 1.00 0.00 C ATOM 28 CG LEU A 156 -13.054 7.560 -8.713 1.00 0.00 C ATOM 29 CD1 LEU A 156 -13.487 6.166 -9.138 1.00 0.00 C ATOM 30 CD2 LEU A 156 -13.919 8.053 -7.559 1.00 0.00 C ATOM 0 H LEU A 156 -11.703 9.739 -7.151 1.00 0.00 H new ATOM 0 HA LEU A 156 -11.829 7.009 -6.282 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -11.081 8.394 -8.883 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -11.107 6.651 -8.705 1.00 0.00 H new ATOM 0 HG LEU A 156 -13.193 8.243 -9.551 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -14.546 6.176 -9.394 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -12.907 5.854 -10.006 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -13.318 5.467 -8.319 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -14.968 8.029 -7.854 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -13.771 7.409 -6.692 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -13.637 9.075 -7.304 1.00 0.00 H new ATOM 42 N GLN A 157 -8.901 8.398 -6.874 1.00 0.00 N ATOM 43 CA GLN A 157 -7.463 8.232 -6.688 1.00 0.00 C ATOM 44 C GLN A 157 -6.899 7.216 -7.678 1.00 0.00 C ATOM 45 O GLN A 157 -5.817 6.667 -7.475 1.00 0.00 O ATOM 46 CB GLN A 157 -7.157 7.797 -5.254 1.00 0.00 C ATOM 47 CG GLN A 157 -5.682 7.869 -4.888 1.00 0.00 C ATOM 48 CD GLN A 157 -5.057 9.205 -5.243 1.00 0.00 C ATOM 49 OE1 GLN A 157 -4.154 9.279 -6.077 1.00 0.00 O ATOM 50 NE2 GLN A 157 -5.536 10.269 -4.611 1.00 0.00 N ATOM 0 H GLN A 157 -9.177 9.317 -7.218 1.00 0.00 H new ATOM 0 HA GLN A 157 -6.985 9.194 -6.874 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -7.723 8.425 -4.566 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -7.507 6.774 -5.113 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -5.568 7.691 -3.819 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -5.145 7.072 -5.403 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -6.285 10.162 -3.927 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -5.155 11.194 -4.809 1.00 0.00 H new ATOM 59 N SER A 158 -7.644 6.975 -8.752 1.00 0.00 N ATOM 60 CA SER A 158 -7.235 6.029 -9.787 1.00 0.00 C ATOM 61 C SER A 158 -6.727 4.724 -9.190 1.00 0.00 C ATOM 62 O SER A 158 -5.627 4.266 -9.498 1.00 0.00 O ATOM 63 CB SER A 158 -6.169 6.651 -10.692 1.00 0.00 C ATOM 64 OG SER A 158 -5.831 5.777 -11.754 1.00 0.00 O ATOM 0 H SER A 158 -8.542 7.425 -8.930 1.00 0.00 H new ATOM 0 HA SER A 158 -8.116 5.798 -10.385 1.00 0.00 H new ATOM 0 HB2 SER A 158 -6.536 7.595 -11.096 1.00 0.00 H new ATOM 0 HB3 SER A 158 -5.278 6.879 -10.107 1.00 0.00 H new ATOM 0 HG SER A 158 -5.543 4.914 -11.389 1.00 0.00 H new ATOM 70 N ASP A 159 -7.552 4.129 -8.346 1.00 0.00 N ATOM 71 CA ASP A 159 -7.224 2.868 -7.705 1.00 0.00 C ATOM 72 C ASP A 159 -8.487 2.232 -7.150 1.00 0.00 C ATOM 73 O ASP A 159 -8.950 1.203 -7.640 1.00 0.00 O ATOM 74 CB ASP A 159 -6.209 3.084 -6.580 1.00 0.00 C ATOM 75 CG ASP A 159 -4.777 2.972 -7.063 1.00 0.00 C ATOM 76 OD1 ASP A 159 -4.556 2.368 -8.134 1.00 0.00 O ATOM 77 OD2 ASP A 159 -3.876 3.489 -6.370 1.00 0.00 O ATOM 0 H ASP A 159 -8.464 4.505 -8.087 1.00 0.00 H new ATOM 0 HA ASP A 159 -6.781 2.203 -8.446 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -6.364 4.068 -6.138 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -6.382 2.350 -5.793 1.00 0.00 H new ATOM 82 N VAL A 160 -9.041 2.870 -6.128 1.00 0.00 N ATOM 83 CA VAL A 160 -10.264 2.398 -5.487 1.00 0.00 C ATOM 84 C VAL A 160 -10.009 1.106 -4.715 1.00 0.00 C ATOM 85 O VAL A 160 -10.226 1.040 -3.505 1.00 0.00 O ATOM 86 CB VAL A 160 -11.402 2.207 -6.528 1.00 0.00 C ATOM 87 CG1 VAL A 160 -12.099 0.858 -6.381 1.00 0.00 C ATOM 88 CG2 VAL A 160 -12.412 3.339 -6.417 1.00 0.00 C ATOM 0 H VAL A 160 -8.660 3.724 -5.721 1.00 0.00 H new ATOM 0 HA VAL A 160 -10.586 3.159 -4.776 1.00 0.00 H new ATOM 0 HB VAL A 160 -10.944 2.227 -7.517 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -12.886 0.772 -7.130 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -11.374 0.057 -6.522 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -12.536 0.781 -5.385 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -13.204 3.193 -7.152 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -12.843 3.346 -5.416 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -11.914 4.290 -6.604 1.00 0.00 H new ATOM 98 N PHE A 161 -9.548 0.082 -5.425 1.00 0.00 N ATOM 99 CA PHE A 161 -9.259 -1.212 -4.818 1.00 0.00 C ATOM 100 C PHE A 161 -7.974 -1.186 -3.984 1.00 0.00 C ATOM 101 O PHE A 161 -7.430 -2.238 -3.652 1.00 0.00 O ATOM 102 CB PHE A 161 -9.160 -2.293 -5.904 1.00 0.00 C ATOM 103 CG PHE A 161 -7.833 -2.335 -6.617 1.00 0.00 C ATOM 104 CD1 PHE A 161 -7.112 -1.173 -6.852 1.00 0.00 C ATOM 105 CD2 PHE A 161 -7.309 -3.541 -7.054 1.00 0.00 C ATOM 106 CE1 PHE A 161 -5.896 -1.214 -7.506 1.00 0.00 C ATOM 107 CE2 PHE A 161 -6.092 -3.588 -7.709 1.00 0.00 C ATOM 108 CZ PHE A 161 -5.385 -2.423 -7.935 1.00 0.00 C ATOM 0 H PHE A 161 -9.366 0.124 -6.428 1.00 0.00 H new ATOM 0 HA PHE A 161 -10.082 -1.446 -4.142 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -9.346 -3.266 -5.450 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -9.949 -2.128 -6.638 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -7.507 -0.224 -6.519 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -7.858 -4.455 -6.881 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -5.346 -0.302 -7.682 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -5.695 -4.535 -8.044 1.00 0.00 H new ATOM 0 HZ PHE A 161 -4.434 -2.458 -8.446 1.00 0.00 H new ATOM 118 N PHE A 162 -7.488 0.008 -3.646 1.00 0.00 N ATOM 119 CA PHE A 162 -6.269 0.124 -2.852 1.00 0.00 C ATOM 120 C PHE A 162 -5.996 1.559 -2.419 1.00 0.00 C ATOM 121 O PHE A 162 -5.091 1.805 -1.623 1.00 0.00 O ATOM 122 CB PHE A 162 -5.069 -0.409 -3.628 1.00 0.00 C ATOM 123 CG PHE A 162 -4.256 -1.428 -2.877 1.00 0.00 C ATOM 124 CD1 PHE A 162 -4.872 -2.390 -2.091 1.00 0.00 C ATOM 125 CD2 PHE A 162 -2.873 -1.421 -2.958 1.00 0.00 C ATOM 126 CE1 PHE A 162 -4.122 -3.326 -1.403 1.00 0.00 C ATOM 127 CE2 PHE A 162 -2.119 -2.354 -2.272 1.00 0.00 C ATOM 128 CZ PHE A 162 -2.744 -3.307 -1.493 1.00 0.00 C ATOM 0 H PHE A 162 -7.914 0.897 -3.906 1.00 0.00 H new ATOM 0 HA PHE A 162 -6.422 -0.475 -1.954 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -5.420 -0.854 -4.559 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -4.424 0.427 -3.898 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -5.949 -2.408 -2.015 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -2.378 -0.677 -3.565 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -4.614 -4.072 -0.796 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -1.042 -2.338 -2.345 1.00 0.00 H new ATOM 0 HZ PHE A 162 -2.157 -4.036 -0.955 1.00 0.00 H new ATOM 138 N LEU A 163 -6.781 2.506 -2.921 1.00 0.00 N ATOM 139 CA LEU A 163 -6.604 3.890 -2.546 1.00 0.00 C ATOM 140 C LEU A 163 -6.822 4.000 -1.046 1.00 0.00 C ATOM 141 O LEU A 163 -6.051 4.643 -0.338 1.00 0.00 O ATOM 142 CB LEU A 163 -7.567 4.777 -3.351 1.00 0.00 C ATOM 143 CG LEU A 163 -8.429 5.746 -2.547 1.00 0.00 C ATOM 144 CD1 LEU A 163 -7.574 6.861 -1.964 1.00 0.00 C ATOM 145 CD2 LEU A 163 -9.538 6.320 -3.416 1.00 0.00 C ATOM 0 H LEU A 163 -7.538 2.335 -3.583 1.00 0.00 H new ATOM 0 HA LEU A 163 -5.597 4.238 -2.776 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -6.982 5.354 -4.068 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -8.228 4.129 -3.927 1.00 0.00 H new ATOM 0 HG LEU A 163 -8.887 5.199 -1.723 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -8.205 7.543 -1.394 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -6.816 6.433 -1.308 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -7.088 7.407 -2.772 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -10.143 7.009 -2.826 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -9.100 6.853 -4.260 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -10.167 5.510 -3.785 1.00 0.00 H new ATOM 157 N PHE A 164 -7.850 3.302 -0.565 1.00 0.00 N ATOM 158 CA PHE A 164 -8.148 3.251 0.861 1.00 0.00 C ATOM 159 C PHE A 164 -8.001 4.622 1.512 1.00 0.00 C ATOM 160 O PHE A 164 -7.536 4.733 2.646 1.00 0.00 O ATOM 161 CB PHE A 164 -7.215 2.239 1.529 1.00 0.00 C ATOM 162 CG PHE A 164 -7.927 1.267 2.427 1.00 0.00 C ATOM 163 CD1 PHE A 164 -9.095 0.646 2.010 1.00 0.00 C ATOM 164 CD2 PHE A 164 -7.427 0.972 3.685 1.00 0.00 C ATOM 165 CE1 PHE A 164 -9.750 -0.251 2.833 1.00 0.00 C ATOM 166 CE2 PHE A 164 -8.078 0.077 4.512 1.00 0.00 C ATOM 167 CZ PHE A 164 -9.241 -0.536 4.086 1.00 0.00 C ATOM 0 H PHE A 164 -8.491 2.763 -1.147 1.00 0.00 H new ATOM 0 HA PHE A 164 -9.185 2.941 0.992 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -6.682 1.684 0.757 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -6.466 2.776 2.110 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -9.497 0.866 1.032 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -6.518 1.447 4.023 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -10.659 -0.729 2.497 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -7.678 -0.143 5.491 1.00 0.00 H new ATOM 0 HZ PHE A 164 -9.751 -1.236 4.731 1.00 0.00 H new ATOM 177 N LEU A 165 -8.382 5.660 0.768 1.00 0.00 N ATOM 178 CA LEU A 165 -8.290 7.046 1.237 1.00 0.00 C ATOM 179 C LEU A 165 -6.924 7.635 0.908 1.00 0.00 C ATOM 180 O LEU A 165 -6.795 8.833 0.655 1.00 0.00 O ATOM 181 CB LEU A 165 -8.526 7.148 2.747 1.00 0.00 C ATOM 182 CG LEU A 165 -9.324 8.371 3.201 1.00 0.00 C ATOM 183 CD1 LEU A 165 -8.650 9.652 2.735 1.00 0.00 C ATOM 184 CD2 LEU A 165 -10.753 8.297 2.685 1.00 0.00 C ATOM 0 H LEU A 165 -8.762 5.567 -0.174 1.00 0.00 H new ATOM 0 HA LEU A 165 -9.068 7.609 0.722 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -9.048 6.250 3.078 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -7.559 7.158 3.250 1.00 0.00 H new ATOM 0 HG LEU A 165 -9.354 8.378 4.291 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -9.232 10.511 3.067 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -7.646 9.709 3.156 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -8.588 9.655 1.647 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -11.306 9.175 3.018 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -10.745 8.264 1.596 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -11.233 7.398 3.071 1.00 0.00 H new ATOM 196 N LEU A 166 -5.905 6.786 0.931 1.00 0.00 N ATOM 197 CA LEU A 166 -4.547 7.216 0.656 1.00 0.00 C ATOM 198 C LEU A 166 -3.646 6.008 0.410 1.00 0.00 C ATOM 199 O LEU A 166 -3.199 5.361 1.357 1.00 0.00 O ATOM 200 CB LEU A 166 -4.030 8.035 1.839 1.00 0.00 C ATOM 201 CG LEU A 166 -3.599 9.463 1.500 1.00 0.00 C ATOM 202 CD1 LEU A 166 -3.245 10.229 2.766 1.00 0.00 C ATOM 203 CD2 LEU A 166 -2.420 9.447 0.538 1.00 0.00 C ATOM 0 H LEU A 166 -5.998 5.792 1.139 1.00 0.00 H new ATOM 0 HA LEU A 166 -4.538 7.834 -0.242 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -4.810 8.078 2.600 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -3.182 7.511 2.281 1.00 0.00 H new ATOM 0 HG LEU A 166 -4.434 9.970 1.015 1.00 0.00 H new ATOM 0 HD11 LEU A 166 -2.941 11.243 2.505 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -4.114 10.269 3.422 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -2.426 9.725 3.279 1.00 0.00 H new ATOM 0 HD21 LEU A 166 -2.125 10.471 0.307 1.00 0.00 H new ATOM 0 HD22 LEU A 166 -1.582 8.923 0.998 1.00 0.00 H new ATOM 0 HD23 LEU A 166 -2.707 8.936 -0.381 1.00 0.00 H new ATOM 215 N PRO A 167 -3.366 5.674 -0.863 1.00 0.00 N ATOM 216 CA PRO A 167 -2.520 4.528 -1.198 1.00 0.00 C ATOM 217 C PRO A 167 -1.098 4.681 -0.666 1.00 0.00 C ATOM 218 O PRO A 167 -0.371 5.594 -1.056 1.00 0.00 O ATOM 219 CB PRO A 167 -2.517 4.496 -2.724 1.00 0.00 C ATOM 220 CG PRO A 167 -2.935 5.865 -3.145 1.00 0.00 C ATOM 221 CD PRO A 167 -3.850 6.372 -2.065 1.00 0.00 C ATOM 0 HA PRO A 167 -2.899 3.610 -0.749 1.00 0.00 H new ATOM 0 HB2 PRO A 167 -1.528 4.250 -3.111 1.00 0.00 H new ATOM 0 HB3 PRO A 167 -3.205 3.740 -3.103 1.00 0.00 H new ATOM 0 HG2 PRO A 167 -2.070 6.518 -3.261 1.00 0.00 H new ATOM 0 HG3 PRO A 167 -3.446 5.838 -4.108 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -3.784 7.455 -1.956 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -4.893 6.135 -2.276 1.00 0.00 H new ATOM 229 N PRO A 168 -0.688 3.782 0.241 1.00 0.00 N ATOM 230 CA PRO A 168 0.640 3.802 0.841 1.00 0.00 C ATOM 231 C PRO A 168 1.651 2.986 0.045 1.00 0.00 C ATOM 232 O PRO A 168 1.443 2.694 -1.133 1.00 0.00 O ATOM 233 CB PRO A 168 0.374 3.151 2.193 1.00 0.00 C ATOM 234 CG PRO A 168 -0.654 2.116 1.890 1.00 0.00 C ATOM 235 CD PRO A 168 -1.494 2.665 0.766 1.00 0.00 C ATOM 0 HA PRO A 168 1.072 4.801 0.889 1.00 0.00 H new ATOM 0 HB2 PRO A 168 1.279 2.707 2.609 1.00 0.00 H new ATOM 0 HB3 PRO A 168 0.010 3.875 2.922 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -0.185 1.176 1.600 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -1.267 1.909 2.767 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -1.681 1.912 0.001 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -2.466 3.005 1.122 1.00 0.00 H new ATOM 243 N ILE A 169 2.742 2.614 0.703 1.00 0.00 N ATOM 244 CA ILE A 169 3.792 1.821 0.072 1.00 0.00 C ATOM 245 C ILE A 169 4.750 1.261 1.121 1.00 0.00 C ATOM 246 O ILE A 169 5.086 0.079 1.102 1.00 0.00 O ATOM 247 CB ILE A 169 4.573 2.653 -0.974 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.244 1.729 -1.992 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.604 3.557 -0.309 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.304 0.832 -1.390 1.00 0.00 C ATOM 0 H ILE A 169 2.924 2.850 1.679 1.00 0.00 H new ATOM 0 HA ILE A 169 3.312 0.990 -0.444 1.00 0.00 H new ATOM 0 HB ILE A 169 3.861 3.293 -1.495 1.00 0.00 H new ATOM 0 HG12 ILE A 169 4.482 1.110 -2.466 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.696 2.335 -2.777 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.134 4.127 -1.072 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.101 4.243 0.372 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.315 2.948 0.249 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.736 0.205 -2.170 1.00 0.00 H new ATOM 0 HD12 ILE A 169 7.086 1.444 -0.941 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.854 0.200 -0.625 1.00 0.00 H new ATOM 262 N ILE A 170 5.174 2.127 2.036 1.00 0.00 N ATOM 263 CA ILE A 170 6.084 1.744 3.111 1.00 0.00 C ATOM 264 C ILE A 170 5.336 1.012 4.218 1.00 0.00 C ATOM 265 O ILE A 170 5.808 0.003 4.742 1.00 0.00 O ATOM 266 CB ILE A 170 6.797 2.971 3.716 1.00 0.00 C ATOM 267 CG1 ILE A 170 7.446 3.808 2.612 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.837 2.535 4.738 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.673 5.062 2.269 1.00 0.00 C ATOM 0 H ILE A 170 4.899 3.109 2.054 1.00 0.00 H new ATOM 0 HA ILE A 170 6.831 1.083 2.673 1.00 0.00 H new ATOM 0 HB ILE A 170 6.055 3.586 4.225 1.00 0.00 H new ATOM 0 HG12 ILE A 170 8.453 4.086 2.923 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.546 3.196 1.715 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.329 3.414 5.154 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.349 1.979 5.539 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.578 1.899 4.254 1.00 0.00 H new ATOM 0 HD11 ILE A 170 7.192 5.605 1.479 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.674 4.792 1.927 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.595 5.695 3.153 1.00 0.00 H new ATOM 281 N LEU A 171 4.158 1.522 4.562 1.00 0.00 N ATOM 282 CA LEU A 171 3.338 0.909 5.598 1.00 0.00 C ATOM 283 C LEU A 171 2.905 -0.477 5.147 1.00 0.00 C ATOM 284 O LEU A 171 3.182 -1.477 5.807 1.00 0.00 O ATOM 285 CB LEU A 171 2.113 1.779 5.888 1.00 0.00 C ATOM 286 CG LEU A 171 2.423 3.231 6.254 1.00 0.00 C ATOM 287 CD1 LEU A 171 1.145 3.982 6.592 1.00 0.00 C ATOM 288 CD2 LEU A 171 3.401 3.289 7.417 1.00 0.00 C ATOM 0 H LEU A 171 3.751 2.356 4.139 1.00 0.00 H new ATOM 0 HA LEU A 171 3.923 0.822 6.514 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.465 1.772 5.011 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.550 1.327 6.704 1.00 0.00 H new ATOM 0 HG LEU A 171 2.884 3.712 5.392 1.00 0.00 H new ATOM 0 HD11 LEU A 171 1.386 5.013 6.850 1.00 0.00 H new ATOM 0 HD12 LEU A 171 0.477 3.970 5.731 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.654 3.502 7.438 1.00 0.00 H new ATOM 0 HD21 LEU A 171 3.611 4.330 7.664 1.00 0.00 H new ATOM 0 HD22 LEU A 171 2.966 2.791 8.283 1.00 0.00 H new ATOM 0 HD23 LEU A 171 4.328 2.788 7.138 1.00 0.00 H new ATOM 300 N ASP A 172 2.244 -0.520 3.998 1.00 0.00 N ATOM 301 CA ASP A 172 1.786 -1.772 3.416 1.00 0.00 C ATOM 302 C ASP A 172 2.952 -2.557 2.811 1.00 0.00 C ATOM 303 O ASP A 172 2.752 -3.627 2.236 1.00 0.00 O ATOM 304 CB ASP A 172 0.727 -1.505 2.345 1.00 0.00 C ATOM 305 CG ASP A 172 -0.640 -1.233 2.943 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.909 -1.724 4.059 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.441 -0.528 2.295 1.00 0.00 O ATOM 0 H ASP A 172 2.012 0.307 3.447 1.00 0.00 H new ATOM 0 HA ASP A 172 1.345 -2.371 4.213 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.033 -0.652 1.740 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.665 -2.364 1.677 1.00 0.00 H new ATOM 312 N ALA A 173 4.173 -2.030 2.945 1.00 0.00 N ATOM 313 CA ALA A 173 5.349 -2.703 2.409 1.00 0.00 C ATOM 314 C ALA A 173 5.676 -3.922 3.260 1.00 0.00 C ATOM 315 O ALA A 173 5.653 -5.056 2.783 1.00 0.00 O ATOM 316 CB ALA A 173 6.540 -1.755 2.367 1.00 0.00 C ATOM 0 H ALA A 173 4.367 -1.147 3.417 1.00 0.00 H new ATOM 0 HA ALA A 173 5.134 -3.024 1.390 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.407 -2.278 1.964 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.303 -0.901 1.732 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.763 -1.406 3.375 1.00 0.00 H new ATOM 322 N GLY A 174 5.955 -3.672 4.533 1.00 0.00 N ATOM 323 CA GLY A 174 6.258 -4.744 5.461 1.00 0.00 C ATOM 324 C GLY A 174 5.211 -4.849 6.556 1.00 0.00 C ATOM 325 O GLY A 174 5.186 -5.820 7.310 1.00 0.00 O ATOM 0 H GLY A 174 5.977 -2.738 4.942 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.315 -5.689 4.920 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.237 -4.573 5.908 1.00 0.00 H new ATOM 329 N TYR A 175 4.343 -3.833 6.638 1.00 0.00 N ATOM 330 CA TYR A 175 3.273 -3.783 7.636 1.00 0.00 C ATOM 331 C TYR A 175 3.810 -3.500 9.045 1.00 0.00 C ATOM 332 O TYR A 175 3.051 -3.111 9.933 1.00 0.00 O ATOM 333 CB TYR A 175 2.467 -5.089 7.629 1.00 0.00 C ATOM 334 CG TYR A 175 1.456 -5.191 8.751 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.174 -4.678 8.606 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.787 -5.801 9.953 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.750 -4.771 9.628 1.00 0.00 C ATOM 338 CE2 TYR A 175 0.868 -5.898 10.980 1.00 0.00 C ATOM 339 CZ TYR A 175 -0.398 -5.381 10.814 1.00 0.00 C ATOM 340 OH TYR A 175 -1.316 -5.476 11.835 1.00 0.00 O ATOM 0 H TYR A 175 4.364 -3.026 6.015 1.00 0.00 H new ATOM 0 HA TYR A 175 2.617 -2.956 7.362 1.00 0.00 H new ATOM 0 HB2 TYR A 175 1.947 -5.179 6.675 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.156 -5.931 7.697 1.00 0.00 H new ATOM 0 HD1 TYR A 175 -0.105 -4.199 7.679 1.00 0.00 H new ATOM 0 HD2 TYR A 175 2.779 -6.206 10.088 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.744 -4.368 9.499 1.00 0.00 H new ATOM 0 HE2 TYR A 175 1.141 -6.377 11.909 1.00 0.00 H new ATOM 0 HH TYR A 175 -0.909 -5.934 12.600 1.00 0.00 H new ATOM 350 N PHE A 176 5.111 -3.690 9.250 1.00 0.00 N ATOM 351 CA PHE A 176 5.723 -3.445 10.552 1.00 0.00 C ATOM 352 C PHE A 176 6.415 -2.085 10.584 1.00 0.00 C ATOM 353 O PHE A 176 6.695 -1.545 11.655 1.00 0.00 O ATOM 354 CB PHE A 176 6.728 -4.551 10.881 1.00 0.00 C ATOM 355 CG PHE A 176 6.693 -4.983 12.319 1.00 0.00 C ATOM 356 CD1 PHE A 176 5.487 -5.248 12.947 1.00 0.00 C ATOM 357 CD2 PHE A 176 7.866 -5.124 13.042 1.00 0.00 C ATOM 358 CE1 PHE A 176 5.451 -5.647 14.270 1.00 0.00 C ATOM 359 CE2 PHE A 176 7.837 -5.522 14.365 1.00 0.00 C ATOM 360 CZ PHE A 176 6.628 -5.784 14.979 1.00 0.00 C ATOM 0 H PHE A 176 5.760 -4.012 8.532 1.00 0.00 H new ATOM 0 HA PHE A 176 4.933 -3.445 11.303 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.528 -5.414 10.246 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.732 -4.203 10.639 1.00 0.00 H new ATOM 0 HD1 PHE A 176 4.564 -5.142 12.396 1.00 0.00 H new ATOM 0 HD2 PHE A 176 8.814 -4.921 12.566 1.00 0.00 H new ATOM 0 HE1 PHE A 176 4.504 -5.851 14.748 1.00 0.00 H new ATOM 0 HE2 PHE A 176 8.759 -5.628 14.918 1.00 0.00 H new ATOM 0 HZ PHE A 176 6.603 -6.096 16.013 1.00 0.00 H new ATOM 370 N LEU A 177 6.686 -1.536 9.404 1.00 0.00 N ATOM 371 CA LEU A 177 7.344 -0.240 9.290 1.00 0.00 C ATOM 372 C LEU A 177 6.512 0.880 9.921 1.00 0.00 C ATOM 373 O LEU A 177 7.066 1.780 10.552 1.00 0.00 O ATOM 374 CB LEU A 177 7.621 0.082 7.820 1.00 0.00 C ATOM 375 CG LEU A 177 8.458 -0.962 7.075 1.00 0.00 C ATOM 376 CD1 LEU A 177 8.819 -0.464 5.683 1.00 0.00 C ATOM 377 CD2 LEU A 177 9.716 -1.301 7.862 1.00 0.00 C ATOM 0 H LEU A 177 6.459 -1.971 8.510 1.00 0.00 H new ATOM 0 HA LEU A 177 8.286 -0.301 9.835 1.00 0.00 H new ATOM 0 HB2 LEU A 177 6.668 0.198 7.303 1.00 0.00 H new ATOM 0 HB3 LEU A 177 8.133 1.043 7.764 1.00 0.00 H new ATOM 0 HG LEU A 177 7.862 -1.869 6.973 1.00 0.00 H new ATOM 0 HD11 LEU A 177 9.414 -1.219 5.169 1.00 0.00 H new ATOM 0 HD12 LEU A 177 7.907 -0.273 5.117 1.00 0.00 H new ATOM 0 HD13 LEU A 177 9.395 0.458 5.764 1.00 0.00 H new ATOM 0 HD21 LEU A 177 10.297 -2.044 7.316 1.00 0.00 H new ATOM 0 HD22 LEU A 177 10.314 -0.400 7.997 1.00 0.00 H new ATOM 0 HD23 LEU A 177 9.438 -1.702 8.837 1.00 0.00 H new ATOM 389 N PRO A 178 5.172 0.854 9.758 1.00 0.00 N ATOM 390 CA PRO A 178 4.289 1.887 10.317 1.00 0.00 C ATOM 391 C PRO A 178 4.598 2.204 11.777 1.00 0.00 C ATOM 392 O PRO A 178 5.517 1.635 12.366 1.00 0.00 O ATOM 393 CB PRO A 178 2.901 1.262 10.187 1.00 0.00 C ATOM 394 CG PRO A 178 3.007 0.372 8.999 1.00 0.00 C ATOM 395 CD PRO A 178 4.410 -0.169 9.012 1.00 0.00 C ATOM 0 HA PRO A 178 4.400 2.840 9.799 1.00 0.00 H new ATOM 0 HB2 PRO A 178 2.632 0.700 11.082 1.00 0.00 H new ATOM 0 HB3 PRO A 178 2.134 2.023 10.046 1.00 0.00 H new ATOM 0 HG2 PRO A 178 2.277 -0.436 9.050 1.00 0.00 H new ATOM 0 HG3 PRO A 178 2.810 0.923 8.079 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.460 -1.142 9.501 1.00 0.00 H new ATOM 0 HD3 PRO A 178 4.798 -0.300 8.002 1.00 0.00 H new ATOM 403 N LEU A 179 3.830 3.130 12.350 1.00 0.00 N ATOM 404 CA LEU A 179 4.016 3.549 13.736 1.00 0.00 C ATOM 405 C LEU A 179 5.246 4.436 13.856 1.00 0.00 C ATOM 406 O LEU A 179 6.277 4.027 14.390 1.00 0.00 O ATOM 407 CB LEU A 179 4.136 2.343 14.675 1.00 0.00 C ATOM 408 CG LEU A 179 2.856 1.523 14.844 1.00 0.00 C ATOM 409 CD1 LEU A 179 1.702 2.417 15.270 1.00 0.00 C ATOM 410 CD2 LEU A 179 2.517 0.792 13.554 1.00 0.00 C ATOM 0 H LEU A 179 3.067 3.607 11.870 1.00 0.00 H new ATOM 0 HA LEU A 179 3.136 4.118 14.035 1.00 0.00 H new ATOM 0 HB2 LEU A 179 4.922 1.687 14.301 1.00 0.00 H new ATOM 0 HB3 LEU A 179 4.455 2.696 15.656 1.00 0.00 H new ATOM 0 HG LEU A 179 3.023 0.782 15.626 1.00 0.00 H new ATOM 0 HD11 LEU A 179 0.800 1.816 15.385 1.00 0.00 H new ATOM 0 HD12 LEU A 179 1.943 2.895 16.219 1.00 0.00 H new ATOM 0 HD13 LEU A 179 1.534 3.181 14.511 1.00 0.00 H new ATOM 0 HD21 LEU A 179 1.604 0.214 13.693 1.00 0.00 H new ATOM 0 HD22 LEU A 179 2.370 1.517 12.753 1.00 0.00 H new ATOM 0 HD23 LEU A 179 3.335 0.121 13.290 1.00 0.00 H new ATOM 422 N ARG A 180 5.126 5.656 13.343 1.00 0.00 N ATOM 423 CA ARG A 180 6.223 6.618 13.373 1.00 0.00 C ATOM 424 C ARG A 180 7.343 6.187 12.431 1.00 0.00 C ATOM 425 O ARG A 180 8.489 6.008 12.847 1.00 0.00 O ATOM 426 CB ARG A 180 6.763 6.775 14.797 1.00 0.00 C ATOM 427 CG ARG A 180 5.676 6.959 15.843 1.00 0.00 C ATOM 428 CD ARG A 180 6.054 6.303 17.162 1.00 0.00 C ATOM 429 NE ARG A 180 6.368 4.886 16.998 1.00 0.00 N ATOM 430 CZ ARG A 180 6.677 4.074 18.006 1.00 0.00 C ATOM 431 NH1 ARG A 180 6.709 4.533 19.251 1.00 0.00 N ATOM 432 NH2 ARG A 180 6.952 2.798 17.769 1.00 0.00 N ATOM 0 H ARG A 180 4.276 6.004 12.899 1.00 0.00 H new ATOM 0 HA ARG A 180 5.838 7.581 13.038 1.00 0.00 H new ATOM 0 HB2 ARG A 180 7.355 5.896 15.051 1.00 0.00 H new ATOM 0 HB3 ARG A 180 7.435 7.632 14.829 1.00 0.00 H new ATOM 0 HG2 ARG A 180 5.499 8.023 16.002 1.00 0.00 H new ATOM 0 HG3 ARG A 180 4.742 6.532 15.478 1.00 0.00 H new ATOM 0 HD2 ARG A 180 6.914 6.818 17.590 1.00 0.00 H new ATOM 0 HD3 ARG A 180 5.233 6.413 17.870 1.00 0.00 H new ATOM 0 HE ARG A 180 6.349 4.496 16.056 1.00 0.00 H new ATOM 0 HH11 ARG A 180 6.496 5.513 19.439 1.00 0.00 H new ATOM 0 HH12 ARG A 180 6.946 3.906 20.020 1.00 0.00 H new ATOM 0 HH21 ARG A 180 6.927 2.440 16.814 1.00 0.00 H new ATOM 0 HH22 ARG A 180 7.189 2.175 18.541 1.00 0.00 H new HETATM 446 N HSL A 181 6.967 6.021 11.111 1.00 0.00 N HETATM 447 CA HSL A 181 7.902 5.614 10.082 1.00 0.00 C HETATM 448 C HSL A 181 8.052 6.671 8.997 1.00 0.00 C HETATM 449 O HSL A 181 8.120 7.868 9.146 1.00 0.00 O HETATM 450 CB HSL A 181 7.468 4.380 9.307 1.00 0.00 C HETATM 451 CG HSL A 181 8.000 4.667 7.911 1.00 0.00 C HETATM 452 OD HSL A 181 8.100 6.064 7.800 1.00 0.00 O HETATM 0 HG3 HSL A 181 8.972 4.196 7.762 1.00 0.00 H new HETATM 0 HG2 HSL A 181 7.331 4.265 7.151 1.00 0.00 H new HETATM 0 HB3 HSL A 181 7.894 3.468 9.724 1.00 0.00 H new HETATM 0 HB2 HSL A 181 6.385 4.257 9.312 1.00 0.00 H new HETATM 0 HA HSL A 181 8.818 5.434 10.645 1.00 0.00 H new TER 459 HSL A 181