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 175:sc= -1.96 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 1.733 17.125 5.236 1.00 0.00 N ATOM 2 CA PHE A 155 2.199 15.891 4.552 1.00 0.00 C ATOM 3 C PHE A 155 3.241 16.211 3.487 1.00 0.00 C ATOM 4 O PHE A 155 3.116 17.191 2.753 1.00 0.00 O ATOM 5 CB PHE A 155 0.992 15.197 3.918 1.00 0.00 C ATOM 6 CG PHE A 155 0.233 16.069 2.959 1.00 0.00 C ATOM 7 CD1 PHE A 155 -0.561 17.106 3.424 1.00 0.00 C ATOM 8 CD2 PHE A 155 0.314 15.851 1.594 1.00 0.00 C ATOM 9 CE1 PHE A 155 -1.260 17.908 2.543 1.00 0.00 C ATOM 10 CE2 PHE A 155 -0.383 16.651 0.708 1.00 0.00 C ATOM 11 CZ PHE A 155 -1.171 17.682 1.184 1.00 0.00 C ATOM 0 HA PHE A 155 2.668 15.233 5.284 1.00 0.00 H new ATOM 0 HB2 PHE A 155 1.331 14.304 3.394 1.00 0.00 H new ATOM 0 HB3 PHE A 155 0.317 14.866 4.708 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -0.634 17.289 4.486 1.00 0.00 H new ATOM 0 HD2 PHE A 155 0.929 15.047 1.217 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -1.876 18.712 2.917 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -0.312 16.471 -0.354 1.00 0.00 H new ATOM 0 HZ PHE A 155 -1.716 18.309 0.494 1.00 0.00 H new ATOM 23 N LEU A 156 4.273 15.378 3.413 1.00 0.00 N ATOM 24 CA LEU A 156 5.342 15.567 2.444 1.00 0.00 C ATOM 25 C LEU A 156 6.220 14.321 2.344 1.00 0.00 C ATOM 26 O LEU A 156 6.669 13.953 1.258 1.00 0.00 O ATOM 27 CB LEU A 156 6.184 16.786 2.824 1.00 0.00 C ATOM 28 CG LEU A 156 7.054 16.619 4.073 1.00 0.00 C ATOM 29 CD1 LEU A 156 8.193 17.628 4.065 1.00 0.00 C ATOM 30 CD2 LEU A 156 6.218 16.772 5.337 1.00 0.00 C ATOM 0 H LEU A 156 4.391 14.563 4.015 1.00 0.00 H new ATOM 0 HA LEU A 156 4.892 15.738 1.466 1.00 0.00 H new ATOM 0 HB2 LEU A 156 6.830 17.037 1.983 1.00 0.00 H new ATOM 0 HB3 LEU A 156 5.517 17.634 2.977 1.00 0.00 H new ATOM 0 HG LEU A 156 7.478 15.615 4.063 1.00 0.00 H new ATOM 0 HD11 LEU A 156 8.802 17.496 4.959 1.00 0.00 H new ATOM 0 HD12 LEU A 156 8.810 17.473 3.180 1.00 0.00 H new ATOM 0 HD13 LEU A 156 7.784 18.638 4.050 1.00 0.00 H new ATOM 0 HD21 LEU A 156 6.856 16.650 6.212 1.00 0.00 H new ATOM 0 HD22 LEU A 156 5.763 17.763 5.355 1.00 0.00 H new ATOM 0 HD23 LEU A 156 5.435 16.013 5.350 1.00 0.00 H new ATOM 42 N GLN A 157 6.456 13.674 3.482 1.00 0.00 N ATOM 43 CA GLN A 157 7.274 12.465 3.528 1.00 0.00 C ATOM 44 C GLN A 157 6.527 11.252 2.968 1.00 0.00 C ATOM 45 O GLN A 157 7.017 10.125 3.052 1.00 0.00 O ATOM 46 CB GLN A 157 7.709 12.184 4.967 1.00 0.00 C ATOM 47 CG GLN A 157 6.546 12.068 5.939 1.00 0.00 C ATOM 48 CD GLN A 157 6.522 10.740 6.671 1.00 0.00 C ATOM 49 OE1 GLN A 157 5.682 9.883 6.399 1.00 0.00 O ATOM 50 NE2 GLN A 157 7.449 10.563 7.605 1.00 0.00 N ATOM 0 H GLN A 157 6.091 13.968 4.388 1.00 0.00 H new ATOM 0 HA GLN A 157 8.151 12.635 2.904 1.00 0.00 H new ATOM 0 HB2 GLN A 157 8.285 11.259 4.990 1.00 0.00 H new ATOM 0 HB3 GLN A 157 8.373 12.982 5.300 1.00 0.00 H new ATOM 0 HG2 GLN A 157 6.604 12.878 6.666 1.00 0.00 H new ATOM 0 HG3 GLN A 157 5.610 12.195 5.395 1.00 0.00 H new ATOM 0 HE21 GLN A 157 8.126 11.301 7.798 1.00 0.00 H new ATOM 0 HE22 GLN A 157 7.484 9.689 8.130 1.00 0.00 H new ATOM 59 N SER A 158 5.340 11.476 2.406 1.00 0.00 N ATOM 60 CA SER A 158 4.541 10.392 1.849 1.00 0.00 C ATOM 61 C SER A 158 5.126 9.902 0.527 1.00 0.00 C ATOM 62 O SER A 158 4.479 9.975 -0.519 1.00 0.00 O ATOM 63 CB SER A 158 3.095 10.848 1.652 1.00 0.00 C ATOM 64 OG SER A 158 2.301 9.804 1.118 1.00 0.00 O ATOM 0 H SER A 158 4.913 12.399 2.326 1.00 0.00 H new ATOM 0 HA SER A 158 4.557 9.561 2.555 1.00 0.00 H new ATOM 0 HB2 SER A 158 2.680 11.174 2.606 1.00 0.00 H new ATOM 0 HB3 SER A 158 3.069 11.708 0.983 1.00 0.00 H new ATOM 0 HG SER A 158 1.365 10.093 1.077 1.00 0.00 H new ATOM 70 N ASP A 159 6.356 9.404 0.593 1.00 0.00 N ATOM 71 CA ASP A 159 7.064 8.889 -0.572 1.00 0.00 C ATOM 72 C ASP A 159 7.423 10.014 -1.527 1.00 0.00 C ATOM 73 O ASP A 159 8.597 10.309 -1.746 1.00 0.00 O ATOM 74 CB ASP A 159 6.221 7.835 -1.292 1.00 0.00 C ATOM 75 CG ASP A 159 6.454 6.440 -0.749 1.00 0.00 C ATOM 76 OD1 ASP A 159 7.555 6.186 -0.219 1.00 0.00 O ATOM 77 OD2 ASP A 159 5.532 5.604 -0.852 1.00 0.00 O ATOM 0 H ASP A 159 6.891 9.346 1.459 1.00 0.00 H new ATOM 0 HA ASP A 159 7.986 8.422 -0.226 1.00 0.00 H new ATOM 0 HB2 ASP A 159 5.165 8.089 -1.194 1.00 0.00 H new ATOM 0 HB3 ASP A 159 6.455 7.851 -2.356 1.00 0.00 H new ATOM 82 N VAL A 160 6.401 10.638 -2.085 1.00 0.00 N ATOM 83 CA VAL A 160 6.580 11.747 -3.025 1.00 0.00 C ATOM 84 C VAL A 160 7.168 11.272 -4.361 1.00 0.00 C ATOM 85 O VAL A 160 6.726 11.694 -5.429 1.00 0.00 O ATOM 86 CB VAL A 160 7.466 12.865 -2.414 1.00 0.00 C ATOM 87 CG1 VAL A 160 8.849 12.914 -3.055 1.00 0.00 C ATOM 88 CG2 VAL A 160 6.775 14.216 -2.537 1.00 0.00 C ATOM 0 H VAL A 160 5.426 10.397 -1.905 1.00 0.00 H new ATOM 0 HA VAL A 160 5.590 12.159 -3.221 1.00 0.00 H new ATOM 0 HB VAL A 160 7.605 12.630 -1.359 1.00 0.00 H new ATOM 0 HG11 VAL A 160 9.434 13.711 -2.597 1.00 0.00 H new ATOM 0 HG12 VAL A 160 9.354 11.960 -2.904 1.00 0.00 H new ATOM 0 HG13 VAL A 160 8.748 13.106 -4.123 1.00 0.00 H new ATOM 0 HG21 VAL A 160 7.409 14.990 -2.104 1.00 0.00 H new ATOM 0 HG22 VAL A 160 6.597 14.439 -3.589 1.00 0.00 H new ATOM 0 HG23 VAL A 160 5.823 14.188 -2.006 1.00 0.00 H new ATOM 98 N PHE A 161 8.161 10.388 -4.290 1.00 0.00 N ATOM 99 CA PHE A 161 8.809 9.847 -5.481 1.00 0.00 C ATOM 100 C PHE A 161 7.889 8.872 -6.207 1.00 0.00 C ATOM 101 O PHE A 161 8.211 8.392 -7.293 1.00 0.00 O ATOM 102 CB PHE A 161 10.121 9.151 -5.113 1.00 0.00 C ATOM 103 CG PHE A 161 10.022 8.275 -3.895 1.00 0.00 C ATOM 104 CD1 PHE A 161 9.162 7.190 -3.872 1.00 0.00 C ATOM 105 CD2 PHE A 161 10.792 8.539 -2.773 1.00 0.00 C ATOM 106 CE1 PHE A 161 9.070 6.384 -2.753 1.00 0.00 C ATOM 107 CE2 PHE A 161 10.705 7.736 -1.651 1.00 0.00 C ATOM 108 CZ PHE A 161 9.843 6.657 -1.641 1.00 0.00 C ATOM 0 H PHE A 161 8.536 10.029 -3.412 1.00 0.00 H new ATOM 0 HA PHE A 161 9.028 10.680 -6.149 1.00 0.00 H new ATOM 0 HB2 PHE A 161 10.450 8.546 -5.958 1.00 0.00 H new ATOM 0 HB3 PHE A 161 10.888 9.907 -4.944 1.00 0.00 H new ATOM 0 HD1 PHE A 161 8.556 6.971 -4.739 1.00 0.00 H new ATOM 0 HD2 PHE A 161 11.468 9.382 -2.775 1.00 0.00 H new ATOM 0 HE1 PHE A 161 8.394 5.541 -2.748 1.00 0.00 H new ATOM 0 HE2 PHE A 161 11.310 7.952 -0.783 1.00 0.00 H new ATOM 0 HZ PHE A 161 9.773 6.028 -0.766 1.00 0.00 H new ATOM 118 N PHE A 162 6.737 8.595 -5.604 1.00 0.00 N ATOM 119 CA PHE A 162 5.761 7.693 -6.185 1.00 0.00 C ATOM 120 C PHE A 162 4.401 7.893 -5.533 1.00 0.00 C ATOM 121 O PHE A 162 3.530 7.027 -5.610 1.00 0.00 O ATOM 122 CB PHE A 162 6.193 6.239 -6.036 1.00 0.00 C ATOM 123 CG PHE A 162 7.298 5.838 -6.971 1.00 0.00 C ATOM 124 CD1 PHE A 162 7.197 6.090 -8.329 1.00 0.00 C ATOM 125 CD2 PHE A 162 8.436 5.208 -6.493 1.00 0.00 C ATOM 126 CE1 PHE A 162 8.209 5.721 -9.194 1.00 0.00 C ATOM 127 CE2 PHE A 162 9.452 4.838 -7.352 1.00 0.00 C ATOM 128 CZ PHE A 162 9.338 5.094 -8.705 1.00 0.00 C ATOM 0 H PHE A 162 6.459 8.989 -4.705 1.00 0.00 H new ATOM 0 HA PHE A 162 5.689 7.923 -7.248 1.00 0.00 H new ATOM 0 HB2 PHE A 162 6.518 6.069 -5.010 1.00 0.00 H new ATOM 0 HB3 PHE A 162 5.331 5.594 -6.208 1.00 0.00 H new ATOM 0 HD1 PHE A 162 6.317 6.581 -8.716 1.00 0.00 H new ATOM 0 HD2 PHE A 162 8.529 5.004 -5.437 1.00 0.00 H new ATOM 0 HE1 PHE A 162 8.117 5.923 -10.251 1.00 0.00 H new ATOM 0 HE2 PHE A 162 10.335 4.349 -6.967 1.00 0.00 H new ATOM 0 HZ PHE A 162 10.131 4.804 -9.379 1.00 0.00 H new ATOM 138 N LEU A 163 4.205 9.071 -4.937 1.00 0.00 N ATOM 139 CA LEU A 163 2.928 9.409 -4.331 1.00 0.00 C ATOM 140 C LEU A 163 1.888 9.511 -5.438 1.00 0.00 C ATOM 141 O LEU A 163 0.686 9.594 -5.190 1.00 0.00 O ATOM 142 CB LEU A 163 3.032 10.740 -3.584 1.00 0.00 C ATOM 143 CG LEU A 163 1.776 11.159 -2.821 1.00 0.00 C ATOM 144 CD1 LEU A 163 1.959 10.927 -1.330 1.00 0.00 C ATOM 145 CD2 LEU A 163 1.441 12.618 -3.099 1.00 0.00 C ATOM 0 H LEU A 163 4.915 9.800 -4.864 1.00 0.00 H new ATOM 0 HA LEU A 163 2.640 8.640 -3.615 1.00 0.00 H new ATOM 0 HB2 LEU A 163 3.862 10.679 -2.880 1.00 0.00 H new ATOM 0 HB3 LEU A 163 3.280 11.522 -4.301 1.00 0.00 H new ATOM 0 HG LEU A 163 0.943 10.546 -3.166 1.00 0.00 H new ATOM 0 HD11 LEU A 163 1.056 11.231 -0.801 1.00 0.00 H new ATOM 0 HD12 LEU A 163 2.149 9.869 -1.147 1.00 0.00 H new ATOM 0 HD13 LEU A 163 2.804 11.515 -0.971 1.00 0.00 H new ATOM 0 HD21 LEU A 163 0.544 12.897 -2.547 1.00 0.00 H new ATOM 0 HD22 LEU A 163 2.272 13.249 -2.783 1.00 0.00 H new ATOM 0 HD23 LEU A 163 1.267 12.754 -4.166 1.00 0.00 H new ATOM 157 N PHE A 164 2.393 9.502 -6.671 1.00 0.00 N ATOM 158 CA PHE A 164 1.571 9.593 -7.868 1.00 0.00 C ATOM 159 C PHE A 164 0.992 8.233 -8.268 1.00 0.00 C ATOM 160 O PHE A 164 0.802 7.964 -9.454 1.00 0.00 O ATOM 161 CB PHE A 164 2.433 10.127 -9.011 1.00 0.00 C ATOM 162 CG PHE A 164 2.202 11.579 -9.323 1.00 0.00 C ATOM 163 CD1 PHE A 164 2.036 12.506 -8.306 1.00 0.00 C ATOM 164 CD2 PHE A 164 2.148 12.016 -10.637 1.00 0.00 C ATOM 165 CE1 PHE A 164 1.822 13.842 -8.594 1.00 0.00 C ATOM 166 CE2 PHE A 164 1.935 13.350 -10.931 1.00 0.00 C ATOM 167 CZ PHE A 164 1.772 14.263 -9.908 1.00 0.00 C ATOM 0 H PHE A 164 3.392 9.431 -6.864 1.00 0.00 H new ATOM 0 HA PHE A 164 0.736 10.262 -7.661 1.00 0.00 H new ATOM 0 HB2 PHE A 164 3.483 9.983 -8.758 1.00 0.00 H new ATOM 0 HB3 PHE A 164 2.237 9.538 -9.907 1.00 0.00 H new ATOM 0 HD1 PHE A 164 2.074 12.181 -7.277 1.00 0.00 H new ATOM 0 HD2 PHE A 164 2.274 11.306 -11.441 1.00 0.00 H new ATOM 0 HE1 PHE A 164 1.694 14.554 -7.792 1.00 0.00 H new ATOM 0 HE2 PHE A 164 1.896 13.678 -11.959 1.00 0.00 H new ATOM 0 HZ PHE A 164 1.606 15.306 -10.136 1.00 0.00 H new ATOM 177 N LEU A 165 0.715 7.372 -7.291 1.00 0.00 N ATOM 178 CA LEU A 165 0.166 6.053 -7.594 1.00 0.00 C ATOM 179 C LEU A 165 -0.273 5.308 -6.343 1.00 0.00 C ATOM 180 O LEU A 165 -1.352 4.717 -6.308 1.00 0.00 O ATOM 181 CB LEU A 165 1.202 5.206 -8.332 1.00 0.00 C ATOM 182 CG LEU A 165 0.752 4.664 -9.690 1.00 0.00 C ATOM 183 CD1 LEU A 165 1.852 3.825 -10.321 1.00 0.00 C ATOM 184 CD2 LEU A 165 -0.524 3.848 -9.541 1.00 0.00 C ATOM 0 H LEU A 165 0.859 7.559 -6.299 1.00 0.00 H new ATOM 0 HA LEU A 165 -0.711 6.215 -8.221 1.00 0.00 H new ATOM 0 HB2 LEU A 165 2.101 5.805 -8.478 1.00 0.00 H new ATOM 0 HB3 LEU A 165 1.479 4.365 -7.697 1.00 0.00 H new ATOM 0 HG LEU A 165 0.546 5.509 -10.347 1.00 0.00 H new ATOM 0 HD11 LEU A 165 1.514 3.448 -11.286 1.00 0.00 H new ATOM 0 HD12 LEU A 165 2.742 4.439 -10.463 1.00 0.00 H new ATOM 0 HD13 LEU A 165 2.090 2.986 -9.667 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -0.830 3.470 -10.516 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -0.344 3.010 -8.867 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -1.313 4.479 -9.132 1.00 0.00 H new ATOM 196 N LEU A 166 0.580 5.304 -5.330 1.00 0.00 N ATOM 197 CA LEU A 166 0.280 4.589 -4.102 1.00 0.00 C ATOM 198 C LEU A 166 1.105 5.131 -2.935 1.00 0.00 C ATOM 199 O LEU A 166 2.222 4.675 -2.687 1.00 0.00 O ATOM 200 CB LEU A 166 0.557 3.099 -4.327 1.00 0.00 C ATOM 201 CG LEU A 166 0.729 2.242 -3.065 1.00 0.00 C ATOM 202 CD1 LEU A 166 -0.513 1.400 -2.815 1.00 0.00 C ATOM 203 CD2 LEU A 166 1.959 1.355 -3.187 1.00 0.00 C ATOM 0 H LEU A 166 1.480 5.785 -5.335 1.00 0.00 H new ATOM 0 HA LEU A 166 -0.769 4.731 -3.843 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -0.262 2.683 -4.914 1.00 0.00 H new ATOM 0 HB3 LEU A 166 1.460 3.006 -4.930 1.00 0.00 H new ATOM 0 HG LEU A 166 0.867 2.909 -2.214 1.00 0.00 H new ATOM 0 HD11 LEU A 166 -0.371 0.800 -1.916 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -1.375 2.054 -2.682 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -0.684 0.742 -3.667 1.00 0.00 H new ATOM 0 HD21 LEU A 166 2.066 0.754 -2.284 1.00 0.00 H new ATOM 0 HD22 LEU A 166 1.849 0.697 -4.049 1.00 0.00 H new ATOM 0 HD23 LEU A 166 2.845 1.977 -3.316 1.00 0.00 H new ATOM 215 N PRO A 167 0.559 6.119 -2.202 1.00 0.00 N ATOM 216 CA PRO A 167 1.247 6.726 -1.063 1.00 0.00 C ATOM 217 C PRO A 167 1.507 5.764 0.096 1.00 0.00 C ATOM 218 O PRO A 167 2.496 5.920 0.811 1.00 0.00 O ATOM 219 CB PRO A 167 0.324 7.869 -0.621 1.00 0.00 C ATOM 220 CG PRO A 167 -1.004 7.598 -1.243 1.00 0.00 C ATOM 221 CD PRO A 167 -0.765 6.722 -2.446 1.00 0.00 C ATOM 0 HA PRO A 167 2.243 7.057 -1.358 1.00 0.00 H new ATOM 0 HB2 PRO A 167 0.244 7.907 0.465 1.00 0.00 H new ATOM 0 HB3 PRO A 167 0.716 8.833 -0.945 1.00 0.00 H new ATOM 0 HG2 PRO A 167 -1.667 7.103 -0.533 1.00 0.00 H new ATOM 0 HG3 PRO A 167 -1.488 8.529 -1.536 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -1.538 5.959 -2.542 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -0.774 7.302 -3.369 1.00 0.00 H new ATOM 229 N PRO A 168 0.635 4.770 0.328 1.00 0.00 N ATOM 230 CA PRO A 168 0.816 3.833 1.429 1.00 0.00 C ATOM 231 C PRO A 168 1.643 2.609 1.047 1.00 0.00 C ATOM 232 O PRO A 168 1.274 1.477 1.361 1.00 0.00 O ATOM 233 CB PRO A 168 -0.620 3.450 1.730 1.00 0.00 C ATOM 234 CG PRO A 168 -1.263 3.393 0.389 1.00 0.00 C ATOM 235 CD PRO A 168 -0.605 4.479 -0.426 1.00 0.00 C ATOM 0 HA PRO A 168 1.366 4.261 2.268 1.00 0.00 H new ATOM 0 HB2 PRO A 168 -0.678 2.490 2.242 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -1.103 4.185 2.374 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -1.120 2.416 -0.073 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -2.338 3.556 0.463 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -0.389 4.145 -1.441 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -1.241 5.360 -0.509 1.00 0.00 H new ATOM 243 N ILE A 169 2.769 2.843 0.381 1.00 0.00 N ATOM 244 CA ILE A 169 3.654 1.760 -0.030 1.00 0.00 C ATOM 245 C ILE A 169 4.475 1.259 1.150 1.00 0.00 C ATOM 246 O ILE A 169 4.744 0.068 1.277 1.00 0.00 O ATOM 247 CB ILE A 169 4.608 2.213 -1.156 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.029 1.016 -2.011 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.835 2.919 -0.585 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.599 1.404 -3.358 1.00 0.00 C ATOM 0 H ILE A 169 3.090 3.774 0.114 1.00 0.00 H new ATOM 0 HA ILE A 169 3.025 0.952 -0.404 1.00 0.00 H new ATOM 0 HB ILE A 169 4.074 2.923 -1.787 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.772 0.434 -1.466 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.166 0.368 -2.164 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.490 3.227 -1.400 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.520 3.797 -0.021 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.373 2.238 0.074 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.875 0.505 -3.909 1.00 0.00 H new ATOM 0 HD12 ILE A 169 4.851 1.960 -3.923 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.482 2.027 -3.214 1.00 0.00 H new ATOM 262 N ILE A 170 4.875 2.196 1.997 1.00 0.00 N ATOM 263 CA ILE A 170 5.684 1.897 3.173 1.00 0.00 C ATOM 264 C ILE A 170 4.882 1.130 4.215 1.00 0.00 C ATOM 265 O ILE A 170 5.398 0.215 4.857 1.00 0.00 O ATOM 266 CB ILE A 170 6.237 3.184 3.819 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.751 4.156 2.750 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.340 2.846 4.810 1.00 0.00 C ATOM 269 CD1 ILE A 170 7.718 3.532 1.766 1.00 0.00 C ATOM 0 H ILE A 170 4.649 3.185 1.890 1.00 0.00 H new ATOM 0 HA ILE A 170 6.516 1.281 2.831 1.00 0.00 H new ATOM 0 HB ILE A 170 5.425 3.673 4.356 1.00 0.00 H new ATOM 0 HG12 ILE A 170 5.900 4.560 2.201 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.241 4.996 3.242 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.721 3.764 5.258 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.941 2.199 5.591 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.150 2.332 4.292 1.00 0.00 H new ATOM 0 HD11 ILE A 170 8.036 4.283 1.042 1.00 0.00 H new ATOM 0 HD12 ILE A 170 8.588 3.153 2.302 1.00 0.00 H new ATOM 0 HD13 ILE A 170 7.227 2.710 1.245 1.00 0.00 H new ATOM 281 N LEU A 171 3.613 1.491 4.374 1.00 0.00 N ATOM 282 CA LEU A 171 2.754 0.808 5.331 1.00 0.00 C ATOM 283 C LEU A 171 2.567 -0.637 4.892 1.00 0.00 C ATOM 284 O LEU A 171 2.921 -1.571 5.610 1.00 0.00 O ATOM 285 CB LEU A 171 1.396 1.506 5.436 1.00 0.00 C ATOM 286 CG LEU A 171 1.439 2.928 5.996 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.038 3.514 6.069 1.00 0.00 C ATOM 288 CD2 LEU A 171 2.096 2.939 7.367 1.00 0.00 C ATOM 0 H LEU A 171 3.161 2.245 3.857 1.00 0.00 H new ATOM 0 HA LEU A 171 3.225 0.835 6.314 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.943 1.536 4.445 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.743 0.903 6.067 1.00 0.00 H new ATOM 0 HG LEU A 171 2.035 3.546 5.324 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.088 4.526 6.470 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.398 3.540 5.070 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -0.581 2.896 6.719 1.00 0.00 H new ATOM 0 HD21 LEU A 171 2.119 3.959 7.751 1.00 0.00 H new ATOM 0 HD22 LEU A 171 1.527 2.307 8.048 1.00 0.00 H new ATOM 0 HD23 LEU A 171 3.114 2.559 7.285 1.00 0.00 H new ATOM 300 N ASP A 172 2.034 -0.801 3.689 1.00 0.00 N ATOM 301 CA ASP A 172 1.819 -2.120 3.114 1.00 0.00 C ATOM 302 C ASP A 172 3.137 -2.739 2.643 1.00 0.00 C ATOM 303 O ASP A 172 3.153 -3.857 2.129 1.00 0.00 O ATOM 304 CB ASP A 172 0.838 -2.037 1.944 1.00 0.00 C ATOM 305 CG ASP A 172 -0.595 -1.861 2.405 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.879 -0.854 3.088 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.433 -2.728 2.082 1.00 0.00 O ATOM 0 H ASP A 172 1.741 -0.030 3.089 1.00 0.00 H new ATOM 0 HA ASP A 172 1.398 -2.758 3.891 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.115 -1.203 1.299 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.915 -2.943 1.343 1.00 0.00 H new ATOM 312 N ALA A 173 4.245 -2.015 2.823 1.00 0.00 N ATOM 313 CA ALA A 173 5.549 -2.518 2.414 1.00 0.00 C ATOM 314 C ALA A 173 5.998 -3.616 3.366 1.00 0.00 C ATOM 315 O ALA A 173 6.169 -4.771 2.972 1.00 0.00 O ATOM 316 CB ALA A 173 6.578 -1.398 2.391 1.00 0.00 C ATOM 0 H ALA A 173 4.261 -1.087 3.246 1.00 0.00 H new ATOM 0 HA ALA A 173 5.463 -2.925 1.406 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.544 -1.798 2.083 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.262 -0.628 1.687 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.666 -0.964 3.387 1.00 0.00 H new ATOM 322 N GLY A 174 6.164 -3.244 4.629 1.00 0.00 N ATOM 323 CA GLY A 174 6.566 -4.195 5.644 1.00 0.00 C ATOM 324 C GLY A 174 5.465 -4.428 6.665 1.00 0.00 C ATOM 325 O GLY A 174 5.535 -5.363 7.461 1.00 0.00 O ATOM 0 H GLY A 174 6.026 -2.292 4.969 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.830 -5.141 5.172 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.460 -3.831 6.150 1.00 0.00 H new ATOM 329 N TYR A 175 4.441 -3.571 6.634 1.00 0.00 N ATOM 330 CA TYR A 175 3.307 -3.670 7.550 1.00 0.00 C ATOM 331 C TYR A 175 3.685 -3.237 8.965 1.00 0.00 C ATOM 332 O TYR A 175 3.029 -2.377 9.552 1.00 0.00 O ATOM 333 CB TYR A 175 2.749 -5.096 7.571 1.00 0.00 C ATOM 334 CG TYR A 175 1.393 -5.203 8.231 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.395 -4.273 7.966 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.111 -6.232 9.121 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.845 -4.367 8.568 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.127 -6.333 9.727 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.101 -5.397 9.447 1.00 0.00 C ATOM 340 OH TYR A 175 -2.335 -5.493 10.049 1.00 0.00 O ATOM 0 H TYR A 175 4.377 -2.794 5.976 1.00 0.00 H new ATOM 0 HA TYR A 175 2.536 -2.992 7.184 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.676 -5.464 6.548 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.451 -5.745 8.094 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.592 -3.464 7.278 1.00 0.00 H new ATOM 0 HD2 TYR A 175 1.872 -6.965 9.343 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.610 -3.637 8.351 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -0.331 -7.140 10.416 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.351 -6.276 10.639 1.00 0.00 H new ATOM 350 N PHE A 176 4.742 -3.832 9.511 1.00 0.00 N ATOM 351 CA PHE A 176 5.190 -3.491 10.856 1.00 0.00 C ATOM 352 C PHE A 176 6.256 -2.393 10.815 1.00 0.00 C ATOM 353 O PHE A 176 6.652 -1.863 11.853 1.00 0.00 O ATOM 354 CB PHE A 176 5.724 -4.741 11.573 1.00 0.00 C ATOM 355 CG PHE A 176 7.221 -4.898 11.511 1.00 0.00 C ATOM 356 CD1 PHE A 176 7.853 -5.172 10.309 1.00 0.00 C ATOM 357 CD2 PHE A 176 7.990 -4.768 12.655 1.00 0.00 C ATOM 358 CE1 PHE A 176 9.227 -5.315 10.250 1.00 0.00 C ATOM 359 CE2 PHE A 176 9.364 -4.910 12.603 1.00 0.00 C ATOM 360 CZ PHE A 176 9.983 -5.184 11.400 1.00 0.00 C ATOM 0 H PHE A 176 5.300 -4.548 9.046 1.00 0.00 H new ATOM 0 HA PHE A 176 4.336 -3.108 11.415 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.417 -4.705 12.618 1.00 0.00 H new ATOM 0 HB3 PHE A 176 5.259 -5.624 11.134 1.00 0.00 H new ATOM 0 HD1 PHE A 176 7.266 -5.275 9.408 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.511 -4.553 13.599 1.00 0.00 H new ATOM 0 HE1 PHE A 176 9.709 -5.529 9.307 1.00 0.00 H new ATOM 0 HE2 PHE A 176 9.953 -4.807 13.503 1.00 0.00 H new ATOM 0 HZ PHE A 176 11.056 -5.296 11.357 1.00 0.00 H new ATOM 370 N LEU A 177 6.712 -2.054 9.610 1.00 0.00 N ATOM 371 CA LEU A 177 7.724 -1.017 9.435 1.00 0.00 C ATOM 372 C LEU A 177 7.314 0.281 10.132 1.00 0.00 C ATOM 373 O LEU A 177 8.128 0.910 10.807 1.00 0.00 O ATOM 374 CB LEU A 177 7.966 -0.760 7.947 1.00 0.00 C ATOM 375 CG LEU A 177 8.955 -1.718 7.281 1.00 0.00 C ATOM 376 CD1 LEU A 177 9.145 -1.356 5.815 1.00 0.00 C ATOM 377 CD2 LEU A 177 10.288 -1.698 8.013 1.00 0.00 C ATOM 0 H LEU A 177 6.395 -2.484 8.741 1.00 0.00 H new ATOM 0 HA LEU A 177 8.648 -1.370 9.892 1.00 0.00 H new ATOM 0 HB2 LEU A 177 7.013 -0.823 7.423 1.00 0.00 H new ATOM 0 HB3 LEU A 177 8.331 0.260 7.824 1.00 0.00 H new ATOM 0 HG LEU A 177 8.547 -2.727 7.335 1.00 0.00 H new ATOM 0 HD11 LEU A 177 9.852 -2.048 5.358 1.00 0.00 H new ATOM 0 HD12 LEU A 177 8.188 -1.420 5.297 1.00 0.00 H new ATOM 0 HD13 LEU A 177 9.531 -0.340 5.738 1.00 0.00 H new ATOM 0 HD21 LEU A 177 10.981 -2.385 7.527 1.00 0.00 H new ATOM 0 HD22 LEU A 177 10.701 -0.689 7.990 1.00 0.00 H new ATOM 0 HD23 LEU A 177 10.139 -2.005 9.048 1.00 0.00 H new ATOM 389 N PRO A 178 6.043 0.702 9.978 1.00 0.00 N ATOM 390 CA PRO A 178 5.538 1.931 10.601 1.00 0.00 C ATOM 391 C PRO A 178 5.757 1.945 12.112 1.00 0.00 C ATOM 392 O PRO A 178 6.565 1.178 12.637 1.00 0.00 O ATOM 393 CB PRO A 178 4.041 1.906 10.278 1.00 0.00 C ATOM 394 CG PRO A 178 3.934 1.068 9.055 1.00 0.00 C ATOM 395 CD PRO A 178 5.001 0.020 9.188 1.00 0.00 C ATOM 0 HA PRO A 178 6.052 2.817 10.229 1.00 0.00 H new ATOM 0 HB2 PRO A 178 3.465 1.482 11.101 1.00 0.00 H new ATOM 0 HB3 PRO A 178 3.656 2.911 10.105 1.00 0.00 H new ATOM 0 HG2 PRO A 178 2.946 0.614 8.976 1.00 0.00 H new ATOM 0 HG3 PRO A 178 4.082 1.666 8.156 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.630 -0.871 9.694 1.00 0.00 H new ATOM 0 HD3 PRO A 178 5.376 -0.299 8.216 1.00 0.00 H new ATOM 403 N LEU A 179 5.041 2.824 12.806 1.00 0.00 N ATOM 404 CA LEU A 179 5.162 2.943 14.256 1.00 0.00 C ATOM 405 C LEU A 179 6.496 3.580 14.621 1.00 0.00 C ATOM 406 O LEU A 179 7.385 2.927 15.169 1.00 0.00 O ATOM 407 CB LEU A 179 5.017 1.573 14.933 1.00 0.00 C ATOM 408 CG LEU A 179 3.739 1.390 15.753 1.00 0.00 C ATOM 409 CD1 LEU A 179 3.579 2.524 16.753 1.00 0.00 C ATOM 410 CD2 LEU A 179 2.528 1.309 14.837 1.00 0.00 C ATOM 0 H LEU A 179 4.369 3.466 12.387 1.00 0.00 H new ATOM 0 HA LEU A 179 4.357 3.583 14.616 1.00 0.00 H new ATOM 0 HB2 LEU A 179 5.052 0.800 14.166 1.00 0.00 H new ATOM 0 HB3 LEU A 179 5.876 1.414 15.586 1.00 0.00 H new ATOM 0 HG LEU A 179 3.815 0.454 16.307 1.00 0.00 H new ATOM 0 HD11 LEU A 179 2.664 2.377 17.327 1.00 0.00 H new ATOM 0 HD12 LEU A 179 4.434 2.536 17.429 1.00 0.00 H new ATOM 0 HD13 LEU A 179 3.524 3.474 16.221 1.00 0.00 H new ATOM 0 HD21 LEU A 179 1.627 1.179 15.436 1.00 0.00 H new ATOM 0 HD22 LEU A 179 2.448 2.228 14.257 1.00 0.00 H new ATOM 0 HD23 LEU A 179 2.640 0.462 14.160 1.00 0.00 H new ATOM 422 N ARG A 180 6.628 4.861 14.303 1.00 0.00 N ATOM 423 CA ARG A 180 7.855 5.601 14.585 1.00 0.00 C ATOM 424 C ARG A 180 9.011 5.059 13.751 1.00 0.00 C ATOM 425 O ARG A 180 10.032 4.627 14.291 1.00 0.00 O ATOM 426 CB ARG A 180 8.198 5.522 16.075 1.00 0.00 C ATOM 427 CG ARG A 180 7.014 5.788 16.990 1.00 0.00 C ATOM 428 CD ARG A 180 6.853 7.271 17.283 1.00 0.00 C ATOM 429 NE ARG A 180 6.935 8.084 16.071 1.00 0.00 N ATOM 430 CZ ARG A 180 8.041 8.697 15.655 1.00 0.00 C ATOM 431 NH1 ARG A 180 9.178 8.580 16.334 1.00 0.00 N ATOM 432 NH2 ARG A 180 8.014 9.428 14.549 1.00 0.00 N ATOM 0 H ARG A 180 5.900 5.412 13.849 1.00 0.00 H new ATOM 0 HA ARG A 180 7.693 6.645 14.318 1.00 0.00 H new ATOM 0 HB2 ARG A 180 8.600 4.533 16.294 1.00 0.00 H new ATOM 0 HB3 ARG A 180 8.986 6.242 16.296 1.00 0.00 H new ATOM 0 HG2 ARG A 180 6.103 5.407 16.527 1.00 0.00 H new ATOM 0 HG3 ARG A 180 7.147 5.244 17.925 1.00 0.00 H new ATOM 0 HD2 ARG A 180 5.892 7.442 17.769 1.00 0.00 H new ATOM 0 HD3 ARG A 180 7.625 7.587 17.984 1.00 0.00 H new ATOM 0 HE ARG A 180 6.091 8.188 15.508 1.00 0.00 H new ATOM 0 HH11 ARG A 180 9.209 8.016 17.183 1.00 0.00 H new ATOM 0 HH12 ARG A 180 10.019 9.054 16.006 1.00 0.00 H new ATOM 0 HH21 ARG A 180 7.147 9.520 14.019 1.00 0.00 H new ATOM 0 HH22 ARG A 180 8.860 9.899 14.228 1.00 0.00 H new HETATM 446 N HSL A 181 8.820 5.095 12.382 1.00 0.00 N HETATM 447 CA HSL A 181 9.818 4.619 11.448 1.00 0.00 C HETATM 448 C HSL A 181 10.316 5.723 10.526 1.00 0.00 C HETATM 449 O HSL A 181 11.058 6.634 10.808 1.00 0.00 O HETATM 450 CB HSL A 181 9.307 3.566 10.478 1.00 0.00 C HETATM 451 CG HSL A 181 8.966 4.402 9.252 1.00 0.00 C HETATM 452 OD HSL A 181 9.794 5.536 9.303 1.00 0.00 O HETATM 0 HG3 HSL A 181 9.138 3.836 8.336 1.00 0.00 H new HETATM 0 HG2 HSL A 181 7.914 4.688 9.257 1.00 0.00 H new HETATM 0 HB3 HSL A 181 10.063 2.812 10.260 1.00 0.00 H new HETATM 0 HB2 HSL A 181 8.436 3.040 10.868 1.00 0.00 H new HETATM 0 HA HSL A 181 10.588 4.220 12.108 1.00 0.00 H new TER 459 HSL A 181