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= 0.0305 X(o=0.031,f=0) USER MOD Single : A 158 SER OG : rot 172:sc= -4.27! USER MOD Single : A 175 TYR OH : rot -104:sc= 0.108 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 -2.207 7.592 -6.637 1.00 0.00 N ATOM 2 CA PHE A 155 -1.579 6.308 -7.045 1.00 0.00 C ATOM 3 C PHE A 155 -0.056 6.409 -7.035 1.00 0.00 C ATOM 4 O PHE A 155 0.507 7.480 -7.263 1.00 0.00 O ATOM 5 CB PHE A 155 -2.078 5.945 -8.442 1.00 0.00 C ATOM 6 CG PHE A 155 -2.558 4.527 -8.562 1.00 0.00 C ATOM 7 CD1 PHE A 155 -1.671 3.468 -8.443 1.00 0.00 C ATOM 8 CD2 PHE A 155 -3.896 4.252 -8.796 1.00 0.00 C ATOM 9 CE1 PHE A 155 -2.110 2.163 -8.554 1.00 0.00 C ATOM 10 CE2 PHE A 155 -4.341 2.948 -8.909 1.00 0.00 C ATOM 11 CZ PHE A 155 -3.447 1.902 -8.788 1.00 0.00 C ATOM 0 HA PHE A 155 -1.858 5.531 -6.334 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -2.891 6.619 -8.714 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -1.274 6.109 -9.159 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -0.625 3.666 -8.261 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -4.599 5.066 -8.891 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -1.409 1.347 -8.458 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -5.386 2.747 -9.092 1.00 0.00 H new ATOM 0 HZ PHE A 155 -3.792 0.882 -8.876 1.00 0.00 H new ATOM 23 N LEU A 156 0.604 5.287 -6.768 1.00 0.00 N ATOM 24 CA LEU A 156 2.059 5.246 -6.728 1.00 0.00 C ATOM 25 C LEU A 156 2.647 5.316 -8.133 1.00 0.00 C ATOM 26 O LEU A 156 2.430 4.424 -8.951 1.00 0.00 O ATOM 27 CB LEU A 156 2.532 3.971 -6.024 1.00 0.00 C ATOM 28 CG LEU A 156 2.150 2.666 -6.724 1.00 0.00 C ATOM 29 CD1 LEU A 156 3.341 2.092 -7.475 1.00 0.00 C ATOM 30 CD2 LEU A 156 1.617 1.657 -5.717 1.00 0.00 C ATOM 0 H LEU A 156 0.152 4.393 -6.576 1.00 0.00 H new ATOM 0 HA LEU A 156 2.408 6.114 -6.168 1.00 0.00 H new ATOM 0 HB2 LEU A 156 3.617 4.009 -5.926 1.00 0.00 H new ATOM 0 HB3 LEU A 156 2.121 3.958 -5.014 1.00 0.00 H new ATOM 0 HG LEU A 156 1.362 2.882 -7.446 1.00 0.00 H new ATOM 0 HD11 LEU A 156 3.049 1.164 -7.966 1.00 0.00 H new ATOM 0 HD12 LEU A 156 3.678 2.808 -8.224 1.00 0.00 H new ATOM 0 HD13 LEU A 156 4.151 1.892 -6.774 1.00 0.00 H new ATOM 0 HD21 LEU A 156 1.350 0.735 -6.233 1.00 0.00 H new ATOM 0 HD22 LEU A 156 2.384 1.447 -4.971 1.00 0.00 H new ATOM 0 HD23 LEU A 156 0.735 2.066 -5.225 1.00 0.00 H new ATOM 42 N GLN A 157 3.394 6.381 -8.404 1.00 0.00 N ATOM 43 CA GLN A 157 4.015 6.565 -9.712 1.00 0.00 C ATOM 44 C GLN A 157 4.992 7.735 -9.699 1.00 0.00 C ATOM 45 O GLN A 157 6.065 7.668 -10.299 1.00 0.00 O ATOM 46 CB GLN A 157 2.945 6.791 -10.781 1.00 0.00 C ATOM 47 CG GLN A 157 3.308 6.206 -12.137 1.00 0.00 C ATOM 48 CD GLN A 157 3.544 7.272 -13.189 1.00 0.00 C ATOM 49 OE1 GLN A 157 2.790 7.382 -14.157 1.00 0.00 O ATOM 50 NE2 GLN A 157 4.594 8.064 -13.007 1.00 0.00 N ATOM 0 H GLN A 157 3.584 7.129 -7.737 1.00 0.00 H new ATOM 0 HA GLN A 157 4.571 5.658 -9.948 1.00 0.00 H new ATOM 0 HB2 GLN A 157 2.007 6.350 -10.444 1.00 0.00 H new ATOM 0 HB3 GLN A 157 2.773 7.862 -10.891 1.00 0.00 H new ATOM 0 HG2 GLN A 157 4.205 5.595 -12.036 1.00 0.00 H new ATOM 0 HG3 GLN A 157 2.508 5.544 -12.469 1.00 0.00 H new ATOM 0 HE21 GLN A 157 5.193 7.938 -12.191 1.00 0.00 H new ATOM 0 HE22 GLN A 157 4.802 8.799 -13.683 1.00 0.00 H new ATOM 59 N SER A 158 4.619 8.807 -9.009 1.00 0.00 N ATOM 60 CA SER A 158 5.466 9.990 -8.917 1.00 0.00 C ATOM 61 C SER A 158 6.637 9.727 -7.977 1.00 0.00 C ATOM 62 O SER A 158 6.777 10.366 -6.935 1.00 0.00 O ATOM 63 CB SER A 158 4.651 11.197 -8.439 1.00 0.00 C ATOM 64 OG SER A 158 3.321 10.822 -8.120 1.00 0.00 O ATOM 0 H SER A 158 3.735 8.881 -8.505 1.00 0.00 H new ATOM 0 HA SER A 158 5.861 10.215 -9.908 1.00 0.00 H new ATOM 0 HB2 SER A 158 5.128 11.638 -7.563 1.00 0.00 H new ATOM 0 HB3 SER A 158 4.640 11.962 -9.215 1.00 0.00 H new ATOM 0 HG SER A 158 2.861 11.577 -7.697 1.00 0.00 H new ATOM 70 N ASP A 159 7.472 8.767 -8.361 1.00 0.00 N ATOM 71 CA ASP A 159 8.639 8.383 -7.572 1.00 0.00 C ATOM 72 C ASP A 159 8.230 7.501 -6.399 1.00 0.00 C ATOM 73 O ASP A 159 8.641 6.344 -6.309 1.00 0.00 O ATOM 74 CB ASP A 159 9.383 9.623 -7.065 1.00 0.00 C ATOM 75 CG ASP A 159 10.864 9.578 -7.384 1.00 0.00 C ATOM 76 OD1 ASP A 159 11.237 8.924 -8.381 1.00 0.00 O ATOM 77 OD2 ASP A 159 11.652 10.198 -6.638 1.00 0.00 O ATOM 0 H ASP A 159 7.360 8.235 -9.224 1.00 0.00 H new ATOM 0 HA ASP A 159 9.309 7.815 -8.217 1.00 0.00 H new ATOM 0 HB2 ASP A 159 8.945 10.515 -7.513 1.00 0.00 H new ATOM 0 HB3 ASP A 159 9.249 9.709 -5.987 1.00 0.00 H new ATOM 82 N VAL A 160 7.416 8.056 -5.507 1.00 0.00 N ATOM 83 CA VAL A 160 6.938 7.327 -4.329 1.00 0.00 C ATOM 84 C VAL A 160 7.979 7.350 -3.208 1.00 0.00 C ATOM 85 O VAL A 160 7.660 7.641 -2.055 1.00 0.00 O ATOM 86 CB VAL A 160 6.541 5.865 -4.680 1.00 0.00 C ATOM 87 CG1 VAL A 160 7.534 4.850 -4.121 1.00 0.00 C ATOM 88 CG2 VAL A 160 5.135 5.564 -4.182 1.00 0.00 C ATOM 0 H VAL A 160 7.070 9.013 -5.575 1.00 0.00 H new ATOM 0 HA VAL A 160 6.042 7.837 -3.975 1.00 0.00 H new ATOM 0 HB VAL A 160 6.562 5.774 -5.766 1.00 0.00 H new ATOM 0 HG11 VAL A 160 7.216 3.843 -4.391 1.00 0.00 H new ATOM 0 HG12 VAL A 160 8.523 5.042 -4.537 1.00 0.00 H new ATOM 0 HG13 VAL A 160 7.573 4.939 -3.035 1.00 0.00 H new ATOM 0 HG21 VAL A 160 4.871 4.537 -4.435 1.00 0.00 H new ATOM 0 HG22 VAL A 160 5.097 5.692 -3.100 1.00 0.00 H new ATOM 0 HG23 VAL A 160 4.428 6.247 -4.653 1.00 0.00 H new ATOM 98 N PHE A 161 9.226 7.044 -3.561 1.00 0.00 N ATOM 99 CA PHE A 161 10.328 7.028 -2.603 1.00 0.00 C ATOM 100 C PHE A 161 10.785 8.444 -2.250 1.00 0.00 C ATOM 101 O PHE A 161 11.810 8.623 -1.594 1.00 0.00 O ATOM 102 CB PHE A 161 11.505 6.227 -3.164 1.00 0.00 C ATOM 103 CG PHE A 161 12.121 6.836 -4.394 1.00 0.00 C ATOM 104 CD1 PHE A 161 13.048 7.860 -4.288 1.00 0.00 C ATOM 105 CD2 PHE A 161 11.771 6.382 -5.657 1.00 0.00 C ATOM 106 CE1 PHE A 161 13.617 8.420 -5.416 1.00 0.00 C ATOM 107 CE2 PHE A 161 12.337 6.938 -6.789 1.00 0.00 C ATOM 108 CZ PHE A 161 13.260 7.958 -6.669 1.00 0.00 C ATOM 0 H PHE A 161 9.499 6.802 -4.513 1.00 0.00 H new ATOM 0 HA PHE A 161 9.967 6.552 -1.691 1.00 0.00 H new ATOM 0 HB2 PHE A 161 12.270 6.135 -2.393 1.00 0.00 H new ATOM 0 HB3 PHE A 161 11.167 5.218 -3.400 1.00 0.00 H new ATOM 0 HD1 PHE A 161 13.330 8.225 -3.311 1.00 0.00 H new ATOM 0 HD2 PHE A 161 11.048 5.586 -5.757 1.00 0.00 H new ATOM 0 HE1 PHE A 161 14.339 9.217 -5.319 1.00 0.00 H new ATOM 0 HE2 PHE A 161 12.057 6.575 -7.767 1.00 0.00 H new ATOM 0 HZ PHE A 161 13.702 8.394 -7.553 1.00 0.00 H new ATOM 118 N PHE A 162 10.025 9.445 -2.686 1.00 0.00 N ATOM 119 CA PHE A 162 10.363 10.834 -2.412 1.00 0.00 C ATOM 120 C PHE A 162 9.190 11.760 -2.712 1.00 0.00 C ATOM 121 O PHE A 162 9.333 12.981 -2.655 1.00 0.00 O ATOM 122 CB PHE A 162 11.565 11.272 -3.241 1.00 0.00 C ATOM 123 CG PHE A 162 12.622 11.986 -2.446 1.00 0.00 C ATOM 124 CD1 PHE A 162 13.435 11.294 -1.563 1.00 0.00 C ATOM 125 CD2 PHE A 162 12.802 13.353 -2.586 1.00 0.00 C ATOM 126 CE1 PHE A 162 14.407 11.952 -0.835 1.00 0.00 C ATOM 127 CE2 PHE A 162 13.771 14.016 -1.859 1.00 0.00 C ATOM 128 CZ PHE A 162 14.576 13.315 -0.983 1.00 0.00 C ATOM 0 H PHE A 162 9.172 9.318 -3.230 1.00 0.00 H new ATOM 0 HA PHE A 162 10.606 10.902 -1.352 1.00 0.00 H new ATOM 0 HB2 PHE A 162 12.008 10.395 -3.712 1.00 0.00 H new ATOM 0 HB3 PHE A 162 11.223 11.926 -4.043 1.00 0.00 H new ATOM 0 HD1 PHE A 162 13.307 10.228 -1.443 1.00 0.00 H new ATOM 0 HD2 PHE A 162 12.177 13.906 -3.272 1.00 0.00 H new ATOM 0 HE1 PHE A 162 15.035 11.401 -0.150 1.00 0.00 H new ATOM 0 HE2 PHE A 162 13.899 15.082 -1.975 1.00 0.00 H new ATOM 0 HZ PHE A 162 15.336 13.831 -0.415 1.00 0.00 H new ATOM 138 N LEU A 163 8.021 11.189 -2.999 1.00 0.00 N ATOM 139 CA LEU A 163 6.850 12.001 -3.260 1.00 0.00 C ATOM 140 C LEU A 163 6.531 12.767 -1.995 1.00 0.00 C ATOM 141 O LEU A 163 6.141 13.935 -2.028 1.00 0.00 O ATOM 142 CB LEU A 163 5.666 11.121 -3.669 1.00 0.00 C ATOM 143 CG LEU A 163 4.944 11.555 -4.944 1.00 0.00 C ATOM 144 CD1 LEU A 163 4.127 10.403 -5.510 1.00 0.00 C ATOM 145 CD2 LEU A 163 4.057 12.759 -4.670 1.00 0.00 C ATOM 0 H LEU A 163 7.867 10.182 -3.055 1.00 0.00 H new ATOM 0 HA LEU A 163 7.043 12.691 -4.082 1.00 0.00 H new ATOM 0 HB2 LEU A 163 6.022 10.099 -3.802 1.00 0.00 H new ATOM 0 HB3 LEU A 163 4.946 11.104 -2.851 1.00 0.00 H new ATOM 0 HG LEU A 163 5.691 11.842 -5.684 1.00 0.00 H new ATOM 0 HD11 LEU A 163 3.619 10.729 -6.418 1.00 0.00 H new ATOM 0 HD12 LEU A 163 4.788 9.568 -5.744 1.00 0.00 H new ATOM 0 HD13 LEU A 163 3.388 10.085 -4.775 1.00 0.00 H new ATOM 0 HD21 LEU A 163 3.551 13.054 -5.589 1.00 0.00 H new ATOM 0 HD22 LEU A 163 3.316 12.500 -3.914 1.00 0.00 H new ATOM 0 HD23 LEU A 163 4.668 13.587 -4.310 1.00 0.00 H new ATOM 157 N PHE A 164 6.735 12.089 -0.869 1.00 0.00 N ATOM 158 CA PHE A 164 6.512 12.683 0.439 1.00 0.00 C ATOM 159 C PHE A 164 5.064 13.150 0.618 1.00 0.00 C ATOM 160 O PHE A 164 4.694 13.640 1.686 1.00 0.00 O ATOM 161 CB PHE A 164 7.483 13.848 0.629 1.00 0.00 C ATOM 162 CG PHE A 164 8.142 13.875 1.980 1.00 0.00 C ATOM 163 CD1 PHE A 164 7.441 13.508 3.119 1.00 0.00 C ATOM 164 CD2 PHE A 164 9.465 14.268 2.110 1.00 0.00 C ATOM 165 CE1 PHE A 164 8.048 13.532 4.362 1.00 0.00 C ATOM 166 CE2 PHE A 164 10.075 14.293 3.349 1.00 0.00 C ATOM 167 CZ PHE A 164 9.366 13.925 4.477 1.00 0.00 C ATOM 0 H PHE A 164 7.057 11.121 -0.840 1.00 0.00 H new ATOM 0 HA PHE A 164 6.693 11.923 1.199 1.00 0.00 H new ATOM 0 HB2 PHE A 164 8.254 13.795 -0.140 1.00 0.00 H new ATOM 0 HB3 PHE A 164 6.946 14.785 0.478 1.00 0.00 H new ATOM 0 HD1 PHE A 164 6.409 13.200 3.035 1.00 0.00 H new ATOM 0 HD2 PHE A 164 10.025 14.558 1.233 1.00 0.00 H new ATOM 0 HE1 PHE A 164 7.491 13.244 5.241 1.00 0.00 H new ATOM 0 HE2 PHE A 164 11.107 14.600 3.436 1.00 0.00 H new ATOM 0 HZ PHE A 164 9.842 13.945 5.446 1.00 0.00 H new ATOM 177 N LEU A 165 4.244 12.990 -0.420 1.00 0.00 N ATOM 178 CA LEU A 165 2.845 13.389 -0.352 1.00 0.00 C ATOM 179 C LEU A 165 2.067 12.453 0.560 1.00 0.00 C ATOM 180 O LEU A 165 1.564 12.857 1.608 1.00 0.00 O ATOM 181 CB LEU A 165 2.219 13.392 -1.747 1.00 0.00 C ATOM 182 CG LEU A 165 1.722 14.756 -2.230 1.00 0.00 C ATOM 183 CD1 LEU A 165 1.692 14.802 -3.750 1.00 0.00 C ATOM 184 CD2 LEU A 165 0.344 15.053 -1.659 1.00 0.00 C ATOM 0 H LEU A 165 4.526 12.588 -1.314 1.00 0.00 H new ATOM 0 HA LEU A 165 2.800 14.398 0.057 1.00 0.00 H new ATOM 0 HB2 LEU A 165 2.954 13.017 -2.459 1.00 0.00 H new ATOM 0 HB3 LEU A 165 1.382 12.694 -1.755 1.00 0.00 H new ATOM 0 HG LEU A 165 2.413 15.521 -1.876 1.00 0.00 H new ATOM 0 HD11 LEU A 165 1.336 15.779 -4.077 1.00 0.00 H new ATOM 0 HD12 LEU A 165 2.696 14.632 -4.139 1.00 0.00 H new ATOM 0 HD13 LEU A 165 1.022 14.028 -4.124 1.00 0.00 H new ATOM 0 HD21 LEU A 165 0.006 16.027 -2.013 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -0.358 14.285 -1.984 1.00 0.00 H new ATOM 0 HD23 LEU A 165 0.395 15.060 -0.570 1.00 0.00 H new ATOM 196 N LEU A 166 1.969 11.196 0.141 1.00 0.00 N ATOM 197 CA LEU A 166 1.247 10.191 0.903 1.00 0.00 C ATOM 198 C LEU A 166 1.607 8.788 0.414 1.00 0.00 C ATOM 199 O LEU A 166 0.734 8.015 0.020 1.00 0.00 O ATOM 200 CB LEU A 166 -0.261 10.431 0.778 1.00 0.00 C ATOM 201 CG LEU A 166 -0.933 10.987 2.035 1.00 0.00 C ATOM 202 CD1 LEU A 166 -2.366 11.400 1.733 1.00 0.00 C ATOM 203 CD2 LEU A 166 -0.898 9.959 3.155 1.00 0.00 C ATOM 0 H LEU A 166 2.383 10.851 -0.725 1.00 0.00 H new ATOM 0 HA LEU A 166 1.533 10.270 1.952 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -0.437 11.123 -0.046 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -0.743 9.490 0.513 1.00 0.00 H new ATOM 0 HG LEU A 166 -0.382 11.869 2.361 1.00 0.00 H new ATOM 0 HD11 LEU A 166 -2.830 11.793 2.638 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -2.368 12.169 0.961 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -2.928 10.534 1.384 1.00 0.00 H new ATOM 0 HD21 LEU A 166 -1.380 10.371 4.042 1.00 0.00 H new ATOM 0 HD22 LEU A 166 -1.426 9.059 2.840 1.00 0.00 H new ATOM 0 HD23 LEU A 166 0.137 9.709 3.388 1.00 0.00 H new ATOM 215 N PRO A 167 2.905 8.438 0.430 1.00 0.00 N ATOM 216 CA PRO A 167 3.371 7.126 -0.015 1.00 0.00 C ATOM 217 C PRO A 167 2.605 5.988 0.650 1.00 0.00 C ATOM 218 O PRO A 167 2.804 5.698 1.829 1.00 0.00 O ATOM 219 CB PRO A 167 4.849 7.090 0.395 1.00 0.00 C ATOM 220 CG PRO A 167 5.049 8.272 1.289 1.00 0.00 C ATOM 221 CD PRO A 167 4.016 9.283 0.881 1.00 0.00 C ATOM 0 HA PRO A 167 3.220 6.990 -1.086 1.00 0.00 H new ATOM 0 HB2 PRO A 167 5.089 6.162 0.913 1.00 0.00 H new ATOM 0 HB3 PRO A 167 5.499 7.145 -0.478 1.00 0.00 H new ATOM 0 HG2 PRO A 167 4.929 7.993 2.336 1.00 0.00 H new ATOM 0 HG3 PRO A 167 6.055 8.677 1.180 1.00 0.00 H new ATOM 0 HD2 PRO A 167 3.726 9.925 1.713 1.00 0.00 H new ATOM 0 HD3 PRO A 167 4.378 9.935 0.086 1.00 0.00 H new ATOM 229 N PRO A 168 1.707 5.330 -0.102 1.00 0.00 N ATOM 230 CA PRO A 168 0.898 4.222 0.416 1.00 0.00 C ATOM 231 C PRO A 168 1.697 2.937 0.614 1.00 0.00 C ATOM 232 O PRO A 168 1.154 1.932 1.070 1.00 0.00 O ATOM 233 CB PRO A 168 -0.150 4.018 -0.671 1.00 0.00 C ATOM 234 CG PRO A 168 0.529 4.464 -1.919 1.00 0.00 C ATOM 235 CD PRO A 168 1.402 5.618 -1.517 1.00 0.00 C ATOM 0 HA PRO A 168 0.491 4.454 1.400 1.00 0.00 H new ATOM 0 HB2 PRO A 168 -0.459 2.975 -0.736 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -1.048 4.604 -0.474 1.00 0.00 H new ATOM 0 HG2 PRO A 168 1.121 3.658 -2.352 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -0.197 4.767 -2.673 1.00 0.00 H new ATOM 0 HD2 PRO A 168 2.307 5.669 -2.122 1.00 0.00 H new ATOM 0 HD3 PRO A 168 0.888 6.572 -1.632 1.00 0.00 H new ATOM 243 N ILE A 169 2.983 2.966 0.275 1.00 0.00 N ATOM 244 CA ILE A 169 3.820 1.791 0.430 1.00 0.00 C ATOM 245 C ILE A 169 4.110 1.557 1.919 1.00 0.00 C ATOM 246 O ILE A 169 3.200 1.188 2.648 1.00 0.00 O ATOM 247 CB ILE A 169 5.119 1.914 -0.406 1.00 0.00 C ATOM 248 CG1 ILE A 169 6.056 0.732 -0.139 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.815 3.241 -0.132 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.486 0.009 -1.396 1.00 0.00 C ATOM 0 H ILE A 169 3.460 3.784 -0.105 1.00 0.00 H new ATOM 0 HA ILE A 169 3.288 0.920 0.047 1.00 0.00 H new ATOM 0 HB ILE A 169 4.847 1.890 -1.461 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.942 1.091 0.385 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.557 0.026 0.525 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.724 3.305 -0.730 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.149 4.062 -0.395 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.071 3.306 0.926 1.00 0.00 H new ATOM 0 HD11 ILE A 169 7.148 -0.816 -1.133 1.00 0.00 H new ATOM 0 HD12 ILE A 169 5.607 -0.380 -1.910 1.00 0.00 H new ATOM 0 HD13 ILE A 169 7.013 0.702 -2.052 1.00 0.00 H new ATOM 262 N ILE A 170 5.351 1.796 2.365 1.00 0.00 N ATOM 263 CA ILE A 170 5.751 1.640 3.771 1.00 0.00 C ATOM 264 C ILE A 170 4.861 0.665 4.531 1.00 0.00 C ATOM 265 O ILE A 170 5.304 -0.392 4.980 1.00 0.00 O ATOM 266 CB ILE A 170 5.747 2.993 4.507 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.112 4.129 3.548 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.710 2.958 5.685 1.00 0.00 C ATOM 269 CD1 ILE A 170 7.467 3.961 2.896 1.00 0.00 C ATOM 0 H ILE A 170 6.110 2.105 1.757 1.00 0.00 H new ATOM 0 HA ILE A 170 6.762 1.234 3.747 1.00 0.00 H new ATOM 0 HB ILE A 170 4.742 3.176 4.887 1.00 0.00 H new ATOM 0 HG12 ILE A 170 5.350 4.196 2.771 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.095 5.073 4.093 1.00 0.00 H new ATOM 0 HG21 ILE A 170 6.696 3.921 6.195 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.407 2.175 6.380 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.718 2.753 5.325 1.00 0.00 H new ATOM 0 HD11 ILE A 170 7.657 4.803 2.230 1.00 0.00 H new ATOM 0 HD12 ILE A 170 8.239 3.925 3.665 1.00 0.00 H new ATOM 0 HD13 ILE A 170 7.482 3.034 2.322 1.00 0.00 H new ATOM 281 N LEU A 171 3.601 1.045 4.662 1.00 0.00 N ATOM 282 CA LEU A 171 2.612 0.230 5.362 1.00 0.00 C ATOM 283 C LEU A 171 2.316 -1.052 4.588 1.00 0.00 C ATOM 284 O LEU A 171 2.382 -2.151 5.140 1.00 0.00 O ATOM 285 CB LEU A 171 1.313 1.017 5.594 1.00 0.00 C ATOM 286 CG LEU A 171 0.903 1.991 4.480 1.00 0.00 C ATOM 287 CD1 LEU A 171 -0.610 2.030 4.341 1.00 0.00 C ATOM 288 CD2 LEU A 171 1.450 3.384 4.764 1.00 0.00 C ATOM 0 H LEU A 171 3.233 1.921 4.290 1.00 0.00 H new ATOM 0 HA LEU A 171 3.032 -0.038 6.332 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.502 0.304 5.741 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.415 1.580 6.522 1.00 0.00 H new ATOM 0 HG LEU A 171 1.327 1.640 3.539 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.885 2.725 3.547 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.979 1.034 4.095 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -1.053 2.359 5.281 1.00 0.00 H new ATOM 0 HD21 LEU A 171 1.151 4.062 3.965 1.00 0.00 H new ATOM 0 HD22 LEU A 171 1.054 3.744 5.713 1.00 0.00 H new ATOM 0 HD23 LEU A 171 2.538 3.344 4.817 1.00 0.00 H new ATOM 300 N ASP A 172 2.005 -0.908 3.305 1.00 0.00 N ATOM 301 CA ASP A 172 1.717 -2.056 2.457 1.00 0.00 C ATOM 302 C ASP A 172 2.999 -2.815 2.130 1.00 0.00 C ATOM 303 O ASP A 172 2.958 -3.958 1.676 1.00 0.00 O ATOM 304 CB ASP A 172 1.029 -1.607 1.166 1.00 0.00 C ATOM 305 CG ASP A 172 -0.099 -2.536 0.763 1.00 0.00 C ATOM 306 OD1 ASP A 172 0.184 -3.711 0.448 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.265 -2.087 0.759 1.00 0.00 O ATOM 0 H ASP A 172 1.946 -0.007 2.830 1.00 0.00 H new ATOM 0 HA ASP A 172 1.046 -2.722 2.999 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.637 -0.599 1.298 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.764 -1.561 0.362 1.00 0.00 H new ATOM 312 N ALA A 173 4.138 -2.168 2.365 1.00 0.00 N ATOM 313 CA ALA A 173 5.431 -2.776 2.097 1.00 0.00 C ATOM 314 C ALA A 173 5.811 -3.763 3.195 1.00 0.00 C ATOM 315 O ALA A 173 6.022 -4.946 2.934 1.00 0.00 O ATOM 316 CB ALA A 173 6.498 -1.698 1.958 1.00 0.00 C ATOM 0 H ALA A 173 4.188 -1.221 2.741 1.00 0.00 H new ATOM 0 HA ALA A 173 5.361 -3.328 1.159 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.463 -2.164 1.757 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.238 -1.033 1.134 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.558 -1.124 2.883 1.00 0.00 H new ATOM 322 N GLY A 174 5.898 -3.265 4.424 1.00 0.00 N ATOM 323 CA GLY A 174 6.256 -4.117 5.544 1.00 0.00 C ATOM 324 C GLY A 174 5.172 -4.184 6.604 1.00 0.00 C ATOM 325 O GLY A 174 5.131 -5.127 7.393 1.00 0.00 O ATOM 0 H GLY A 174 5.727 -2.289 4.665 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.462 -5.123 5.178 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.177 -3.747 5.996 1.00 0.00 H new ATOM 329 N TYR A 175 4.296 -3.181 6.631 1.00 0.00 N ATOM 330 CA TYR A 175 3.207 -3.130 7.609 1.00 0.00 C ATOM 331 C TYR A 175 3.739 -2.841 9.015 1.00 0.00 C ATOM 332 O TYR A 175 3.219 -1.970 9.713 1.00 0.00 O ATOM 333 CB TYR A 175 2.400 -4.441 7.584 1.00 0.00 C ATOM 334 CG TYR A 175 2.077 -5.008 8.952 1.00 0.00 C ATOM 335 CD1 TYR A 175 1.024 -4.502 9.705 1.00 0.00 C ATOM 336 CD2 TYR A 175 2.826 -6.048 9.489 1.00 0.00 C ATOM 337 CE1 TYR A 175 0.728 -5.015 10.954 1.00 0.00 C ATOM 338 CE2 TYR A 175 2.536 -6.567 10.736 1.00 0.00 C ATOM 339 CZ TYR A 175 1.487 -6.048 11.464 1.00 0.00 C ATOM 340 OH TYR A 175 1.195 -6.561 12.707 1.00 0.00 O ATOM 0 H TYR A 175 4.318 -2.391 5.986 1.00 0.00 H new ATOM 0 HA TYR A 175 2.542 -2.312 7.334 1.00 0.00 H new ATOM 0 HB2 TYR A 175 1.467 -4.268 7.047 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.960 -5.186 7.019 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.427 -3.694 9.308 1.00 0.00 H new ATOM 0 HD2 TYR A 175 3.649 -6.458 8.922 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -0.093 -4.610 11.527 1.00 0.00 H new ATOM 0 HE2 TYR A 175 3.128 -7.375 11.138 1.00 0.00 H new ATOM 0 HH TYR A 175 1.854 -6.238 13.357 1.00 0.00 H new ATOM 350 N PHE A 176 4.776 -3.566 9.427 1.00 0.00 N ATOM 351 CA PHE A 176 5.361 -3.367 10.746 1.00 0.00 C ATOM 352 C PHE A 176 6.508 -2.358 10.689 1.00 0.00 C ATOM 353 O PHE A 176 7.270 -2.217 11.645 1.00 0.00 O ATOM 354 CB PHE A 176 5.861 -4.700 11.311 1.00 0.00 C ATOM 355 CG PHE A 176 5.484 -4.920 12.747 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.167 -4.796 13.159 1.00 0.00 C ATOM 357 CD2 PHE A 176 6.447 -5.252 13.687 1.00 0.00 C ATOM 358 CE1 PHE A 176 3.817 -4.999 14.480 1.00 0.00 C ATOM 359 CE2 PHE A 176 6.104 -5.456 15.010 1.00 0.00 C ATOM 360 CZ PHE A 176 4.786 -5.328 15.407 1.00 0.00 C ATOM 0 H PHE A 176 5.225 -4.292 8.869 1.00 0.00 H new ATOM 0 HA PHE A 176 4.588 -2.970 11.403 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.459 -5.515 10.709 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.946 -4.741 11.218 1.00 0.00 H new ATOM 0 HD1 PHE A 176 3.405 -4.538 12.439 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.478 -5.352 13.382 1.00 0.00 H new ATOM 0 HE1 PHE A 176 2.786 -4.900 14.787 1.00 0.00 H new ATOM 0 HE2 PHE A 176 6.864 -5.715 15.732 1.00 0.00 H new ATOM 0 HZ PHE A 176 4.515 -5.485 16.441 1.00 0.00 H new ATOM 370 N LEU A 177 6.616 -1.647 9.566 1.00 0.00 N ATOM 371 CA LEU A 177 7.660 -0.644 9.395 1.00 0.00 C ATOM 372 C LEU A 177 7.381 0.570 10.280 1.00 0.00 C ATOM 373 O LEU A 177 8.246 1.003 11.041 1.00 0.00 O ATOM 374 CB LEU A 177 7.754 -0.216 7.928 1.00 0.00 C ATOM 375 CG LEU A 177 8.811 -0.953 7.105 1.00 0.00 C ATOM 376 CD1 LEU A 177 8.853 -0.414 5.683 1.00 0.00 C ATOM 377 CD2 LEU A 177 10.176 -0.832 7.765 1.00 0.00 C ATOM 0 H LEU A 177 5.993 -1.749 8.765 1.00 0.00 H new ATOM 0 HA LEU A 177 8.612 -1.083 9.693 1.00 0.00 H new ATOM 0 HB2 LEU A 177 6.781 -0.365 7.459 1.00 0.00 H new ATOM 0 HB3 LEU A 177 7.966 0.853 7.890 1.00 0.00 H new ATOM 0 HG LEU A 177 8.542 -2.008 7.062 1.00 0.00 H new ATOM 0 HD11 LEU A 177 9.611 -0.951 5.113 1.00 0.00 H new ATOM 0 HD12 LEU A 177 7.880 -0.552 5.213 1.00 0.00 H new ATOM 0 HD13 LEU A 177 9.099 0.648 5.703 1.00 0.00 H new ATOM 0 HD21 LEU A 177 10.918 -1.362 7.167 1.00 0.00 H new ATOM 0 HD22 LEU A 177 10.453 0.220 7.838 1.00 0.00 H new ATOM 0 HD23 LEU A 177 10.137 -1.267 8.764 1.00 0.00 H new ATOM 389 N PRO A 178 6.159 1.132 10.196 1.00 0.00 N ATOM 390 CA PRO A 178 5.761 2.296 10.998 1.00 0.00 C ATOM 391 C PRO A 178 6.056 2.105 12.482 1.00 0.00 C ATOM 392 O PRO A 178 5.193 1.669 13.245 1.00 0.00 O ATOM 393 CB PRO A 178 4.253 2.386 10.761 1.00 0.00 C ATOM 394 CG PRO A 178 4.047 1.774 9.421 1.00 0.00 C ATOM 395 CD PRO A 178 5.065 0.674 9.314 1.00 0.00 C ATOM 0 HA PRO A 178 6.307 3.195 10.713 1.00 0.00 H new ATOM 0 HB2 PRO A 178 3.698 1.850 11.531 1.00 0.00 H new ATOM 0 HB3 PRO A 178 3.909 3.420 10.782 1.00 0.00 H new ATOM 0 HG2 PRO A 178 3.035 1.382 9.321 1.00 0.00 H new ATOM 0 HG3 PRO A 178 4.182 2.511 8.629 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.659 -0.283 9.642 1.00 0.00 H new ATOM 0 HD3 PRO A 178 5.406 0.541 8.287 1.00 0.00 H new ATOM 403 N LEU A 179 7.278 2.435 12.886 1.00 0.00 N ATOM 404 CA LEU A 179 7.686 2.299 14.279 1.00 0.00 C ATOM 405 C LEU A 179 7.478 3.610 15.030 1.00 0.00 C ATOM 406 O LEU A 179 6.719 3.671 15.997 1.00 0.00 O ATOM 407 CB LEU A 179 9.152 1.871 14.365 1.00 0.00 C ATOM 408 CG LEU A 179 9.455 0.804 15.418 1.00 0.00 C ATOM 409 CD1 LEU A 179 8.958 1.249 16.784 1.00 0.00 C ATOM 410 CD2 LEU A 179 8.824 -0.525 15.026 1.00 0.00 C ATOM 0 H LEU A 179 8.003 2.799 12.268 1.00 0.00 H new ATOM 0 HA LEU A 179 7.067 1.531 14.743 1.00 0.00 H new ATOM 0 HB2 LEU A 179 9.463 1.496 13.390 1.00 0.00 H new ATOM 0 HB3 LEU A 179 9.760 2.751 14.576 1.00 0.00 H new ATOM 0 HG LEU A 179 10.535 0.669 15.472 1.00 0.00 H new ATOM 0 HD11 LEU A 179 9.182 0.478 17.521 1.00 0.00 H new ATOM 0 HD12 LEU A 179 9.455 2.177 17.067 1.00 0.00 H new ATOM 0 HD13 LEU A 179 7.881 1.411 16.744 1.00 0.00 H new ATOM 0 HD21 LEU A 179 9.049 -1.273 15.786 1.00 0.00 H new ATOM 0 HD22 LEU A 179 7.744 -0.405 14.944 1.00 0.00 H new ATOM 0 HD23 LEU A 179 9.227 -0.850 14.067 1.00 0.00 H new ATOM 422 N ARG A 180 8.152 4.660 14.571 1.00 0.00 N ATOM 423 CA ARG A 180 8.035 5.973 15.192 1.00 0.00 C ATOM 424 C ARG A 180 6.870 6.747 14.588 1.00 0.00 C ATOM 425 O ARG A 180 6.825 7.977 14.653 1.00 0.00 O ATOM 426 CB ARG A 180 9.335 6.761 15.017 1.00 0.00 C ATOM 427 CG ARG A 180 10.521 6.143 15.739 1.00 0.00 C ATOM 428 CD ARG A 180 10.407 6.316 17.245 1.00 0.00 C ATOM 429 NE ARG A 180 9.509 5.332 17.843 1.00 0.00 N ATOM 430 CZ ARG A 180 8.954 5.468 19.045 1.00 0.00 C ATOM 431 NH1 ARG A 180 9.203 6.545 19.779 1.00 0.00 N ATOM 432 NH2 ARG A 180 8.148 4.526 19.514 1.00 0.00 N ATOM 0 H ARG A 180 8.784 4.626 13.771 1.00 0.00 H new ATOM 0 HA ARG A 180 7.847 5.834 16.257 1.00 0.00 H new ATOM 0 HB2 ARG A 180 9.565 6.835 13.954 1.00 0.00 H new ATOM 0 HB3 ARG A 180 9.187 7.777 15.383 1.00 0.00 H new ATOM 0 HG2 ARG A 180 10.583 5.082 15.497 1.00 0.00 H new ATOM 0 HG3 ARG A 180 11.444 6.605 15.387 1.00 0.00 H new ATOM 0 HD2 ARG A 180 11.395 6.226 17.696 1.00 0.00 H new ATOM 0 HD3 ARG A 180 10.045 7.320 17.468 1.00 0.00 H new ATOM 0 HE ARG A 180 9.294 4.491 17.308 1.00 0.00 H new ATOM 0 HH11 ARG A 180 9.822 7.273 19.423 1.00 0.00 H new ATOM 0 HH12 ARG A 180 8.775 6.645 20.700 1.00 0.00 H new ATOM 0 HH21 ARG A 180 7.953 3.696 18.954 1.00 0.00 H new ATOM 0 HH22 ARG A 180 7.723 4.631 20.435 1.00 0.00 H new HETATM 446 N HSL A 181 5.901 5.972 13.978 1.00 0.00 N HETATM 447 CA HSL A 181 4.726 6.545 13.354 1.00 0.00 C HETATM 448 C HSL A 181 3.436 6.083 14.018 1.00 0.00 C HETATM 449 O HSL A 181 3.235 5.933 15.200 1.00 0.00 O HETATM 450 CB HSL A 181 4.532 6.132 11.904 1.00 0.00 C HETATM 451 CG HSL A 181 3.015 6.112 11.780 1.00 0.00 C HETATM 452 OD HSL A 181 2.514 5.857 13.067 1.00 0.00 O HETATM 0 HG3 HSL A 181 2.644 7.064 11.401 1.00 0.00 H new HETATM 0 HG2 HSL A 181 2.693 5.342 11.079 1.00 0.00 H new HETATM 0 HB3 HSL A 181 4.988 6.841 11.213 1.00 0.00 H new HETATM 0 HB2 HSL A 181 4.971 5.156 11.696 1.00 0.00 H new HETATM 0 HA HSL A 181 4.907 7.616 13.450 1.00 0.00 H new TER 459 HSL A 181