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 -125:sc= -3.33! USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 6.115 11.809 -14.874 1.00 0.00 N ATOM 2 CA PHE A 155 6.100 10.554 -14.079 1.00 0.00 C ATOM 3 C PHE A 155 4.698 9.955 -14.017 1.00 0.00 C ATOM 4 O PHE A 155 3.709 10.678 -13.903 1.00 0.00 O ATOM 5 CB PHE A 155 6.605 10.863 -12.669 1.00 0.00 C ATOM 6 CG PHE A 155 8.078 10.627 -12.496 1.00 0.00 C ATOM 7 CD1 PHE A 155 8.669 9.468 -12.974 1.00 0.00 C ATOM 8 CD2 PHE A 155 8.873 11.565 -11.856 1.00 0.00 C ATOM 9 CE1 PHE A 155 10.024 9.249 -12.816 1.00 0.00 C ATOM 10 CE2 PHE A 155 10.229 11.351 -11.695 1.00 0.00 C ATOM 11 CZ PHE A 155 10.804 10.191 -12.177 1.00 0.00 C ATOM 0 HA PHE A 155 6.748 9.821 -14.558 1.00 0.00 H new ATOM 0 HB2 PHE A 155 6.381 11.903 -12.431 1.00 0.00 H new ATOM 0 HB3 PHE A 155 6.060 10.248 -11.953 1.00 0.00 H new ATOM 0 HD1 PHE A 155 8.063 8.728 -13.476 1.00 0.00 H new ATOM 0 HD2 PHE A 155 8.428 12.474 -11.479 1.00 0.00 H new ATOM 0 HE1 PHE A 155 10.472 8.341 -13.192 1.00 0.00 H new ATOM 0 HE2 PHE A 155 10.838 12.089 -11.194 1.00 0.00 H new ATOM 0 HZ PHE A 155 11.863 10.022 -12.054 1.00 0.00 H new ATOM 23 N LEU A 156 4.622 8.631 -14.095 1.00 0.00 N ATOM 24 CA LEU A 156 3.343 7.936 -14.051 1.00 0.00 C ATOM 25 C LEU A 156 3.528 6.443 -13.783 1.00 0.00 C ATOM 26 O LEU A 156 2.670 5.633 -14.133 1.00 0.00 O ATOM 27 CB LEU A 156 2.598 8.135 -15.371 1.00 0.00 C ATOM 28 CG LEU A 156 3.239 7.459 -16.584 1.00 0.00 C ATOM 29 CD1 LEU A 156 2.172 6.966 -17.548 1.00 0.00 C ATOM 30 CD2 LEU A 156 4.190 8.417 -17.285 1.00 0.00 C ATOM 0 H LEU A 156 5.432 8.018 -14.189 1.00 0.00 H new ATOM 0 HA LEU A 156 2.759 8.357 -13.232 1.00 0.00 H new ATOM 0 HB2 LEU A 156 1.582 7.757 -15.258 1.00 0.00 H new ATOM 0 HB3 LEU A 156 2.520 9.204 -15.569 1.00 0.00 H new ATOM 0 HG LEU A 156 3.810 6.598 -16.236 1.00 0.00 H new ATOM 0 HD11 LEU A 156 2.648 6.488 -18.404 1.00 0.00 H new ATOM 0 HD12 LEU A 156 1.529 6.246 -17.042 1.00 0.00 H new ATOM 0 HD13 LEU A 156 1.573 7.810 -17.890 1.00 0.00 H new ATOM 0 HD21 LEU A 156 4.638 7.920 -18.146 1.00 0.00 H new ATOM 0 HD22 LEU A 156 3.640 9.297 -17.619 1.00 0.00 H new ATOM 0 HD23 LEU A 156 4.975 8.722 -16.593 1.00 0.00 H new ATOM 42 N GLN A 157 4.643 6.085 -13.154 1.00 0.00 N ATOM 43 CA GLN A 157 4.925 4.697 -12.835 1.00 0.00 C ATOM 44 C GLN A 157 4.134 4.270 -11.612 1.00 0.00 C ATOM 45 O GLN A 157 3.538 3.193 -11.581 1.00 0.00 O ATOM 46 CB GLN A 157 6.421 4.499 -12.583 1.00 0.00 C ATOM 47 CG GLN A 157 7.310 5.266 -13.548 1.00 0.00 C ATOM 48 CD GLN A 157 8.655 4.599 -13.757 1.00 0.00 C ATOM 49 OE1 GLN A 157 9.593 4.811 -12.987 1.00 0.00 O ATOM 50 NE2 GLN A 157 8.757 3.787 -14.803 1.00 0.00 N ATOM 0 H GLN A 157 5.365 6.741 -12.856 1.00 0.00 H new ATOM 0 HA GLN A 157 4.628 4.081 -13.684 1.00 0.00 H new ATOM 0 HB2 GLN A 157 6.653 4.809 -11.564 1.00 0.00 H new ATOM 0 HB3 GLN A 157 6.655 3.437 -12.654 1.00 0.00 H new ATOM 0 HG2 GLN A 157 6.802 5.360 -14.508 1.00 0.00 H new ATOM 0 HG3 GLN A 157 7.465 6.276 -13.169 1.00 0.00 H new ATOM 0 HE21 GLN A 157 7.954 3.640 -15.415 1.00 0.00 H new ATOM 0 HE22 GLN A 157 9.638 3.310 -14.994 1.00 0.00 H new ATOM 59 N SER A 158 4.146 5.126 -10.598 1.00 0.00 N ATOM 60 CA SER A 158 3.445 4.850 -9.355 1.00 0.00 C ATOM 61 C SER A 158 1.951 5.184 -9.443 1.00 0.00 C ATOM 62 O SER A 158 1.373 5.704 -8.490 1.00 0.00 O ATOM 63 CB SER A 158 4.091 5.619 -8.198 1.00 0.00 C ATOM 64 OG SER A 158 5.177 6.407 -8.652 1.00 0.00 O ATOM 0 H SER A 158 4.636 6.020 -10.615 1.00 0.00 H new ATOM 0 HA SER A 158 3.528 3.779 -9.170 1.00 0.00 H new ATOM 0 HB2 SER A 158 3.347 6.259 -7.723 1.00 0.00 H new ATOM 0 HB3 SER A 158 4.439 4.917 -7.440 1.00 0.00 H new ATOM 0 HG SER A 158 5.981 6.182 -8.139 1.00 0.00 H new ATOM 70 N ASP A 159 1.327 4.881 -10.581 1.00 0.00 N ATOM 71 CA ASP A 159 -0.102 5.146 -10.776 1.00 0.00 C ATOM 72 C ASP A 159 -0.388 6.629 -11.036 1.00 0.00 C ATOM 73 O ASP A 159 -1.455 6.971 -11.543 1.00 0.00 O ATOM 74 CB ASP A 159 -0.908 4.667 -9.564 1.00 0.00 C ATOM 75 CG ASP A 159 -2.070 3.776 -9.957 1.00 0.00 C ATOM 76 OD1 ASP A 159 -2.693 4.041 -11.007 1.00 0.00 O ATOM 77 OD2 ASP A 159 -2.357 2.812 -9.216 1.00 0.00 O ATOM 0 H ASP A 159 1.787 4.451 -11.384 1.00 0.00 H new ATOM 0 HA ASP A 159 -0.409 4.589 -11.661 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -0.250 4.123 -8.886 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -1.285 5.531 -9.018 1.00 0.00 H new ATOM 82 N VAL A 160 0.567 7.501 -10.689 1.00 0.00 N ATOM 83 CA VAL A 160 0.437 8.944 -10.884 1.00 0.00 C ATOM 84 C VAL A 160 -0.250 9.612 -9.695 1.00 0.00 C ATOM 85 O VAL A 160 0.291 10.545 -9.107 1.00 0.00 O ATOM 86 CB VAL A 160 -0.334 9.281 -12.171 1.00 0.00 C ATOM 87 CG1 VAL A 160 -0.405 10.786 -12.384 1.00 0.00 C ATOM 88 CG2 VAL A 160 0.301 8.595 -13.369 1.00 0.00 C ATOM 0 H VAL A 160 1.452 7.222 -10.265 1.00 0.00 H new ATOM 0 HA VAL A 160 1.451 9.333 -10.972 1.00 0.00 H new ATOM 0 HB VAL A 160 -1.353 8.909 -12.064 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -0.955 10.998 -13.301 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -0.915 11.249 -11.539 1.00 0.00 H new ATOM 0 HG13 VAL A 160 0.604 11.190 -12.465 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -0.258 8.845 -14.270 1.00 0.00 H new ATOM 0 HG22 VAL A 160 1.332 8.932 -13.477 1.00 0.00 H new ATOM 0 HG23 VAL A 160 0.285 7.515 -13.220 1.00 0.00 H new ATOM 98 N PHE A 161 -1.445 9.136 -9.353 1.00 0.00 N ATOM 99 CA PHE A 161 -2.206 9.698 -8.239 1.00 0.00 C ATOM 100 C PHE A 161 -1.517 9.415 -6.907 1.00 0.00 C ATOM 101 O PHE A 161 -1.542 10.241 -5.994 1.00 0.00 O ATOM 102 CB PHE A 161 -3.624 9.125 -8.227 1.00 0.00 C ATOM 103 CG PHE A 161 -4.525 9.774 -7.215 1.00 0.00 C ATOM 104 CD1 PHE A 161 -4.341 9.549 -5.860 1.00 0.00 C ATOM 105 CD2 PHE A 161 -5.556 10.607 -7.619 1.00 0.00 C ATOM 106 CE1 PHE A 161 -5.169 10.146 -4.926 1.00 0.00 C ATOM 107 CE2 PHE A 161 -6.386 11.205 -6.691 1.00 0.00 C ATOM 108 CZ PHE A 161 -6.193 10.974 -5.342 1.00 0.00 C ATOM 0 H PHE A 161 -1.907 8.363 -9.831 1.00 0.00 H new ATOM 0 HA PHE A 161 -2.258 10.778 -8.374 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -4.062 9.240 -9.218 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -3.573 8.055 -8.023 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -3.543 8.901 -5.530 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -5.712 10.791 -8.672 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -5.015 9.965 -3.873 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -7.185 11.853 -7.019 1.00 0.00 H new ATOM 0 HZ PHE A 161 -6.842 11.440 -4.615 1.00 0.00 H new ATOM 118 N PHE A 162 -0.901 8.248 -6.812 1.00 0.00 N ATOM 119 CA PHE A 162 -0.194 7.842 -5.602 1.00 0.00 C ATOM 120 C PHE A 162 1.051 8.693 -5.393 1.00 0.00 C ATOM 121 O PHE A 162 1.201 9.362 -4.371 1.00 0.00 O ATOM 122 CB PHE A 162 0.198 6.386 -5.726 1.00 0.00 C ATOM 123 CG PHE A 162 -0.723 5.444 -5.003 1.00 0.00 C ATOM 124 CD1 PHE A 162 -2.097 5.574 -5.121 1.00 0.00 C ATOM 125 CD2 PHE A 162 -0.215 4.430 -4.207 1.00 0.00 C ATOM 126 CE1 PHE A 162 -2.948 4.710 -4.458 1.00 0.00 C ATOM 127 CE2 PHE A 162 -1.062 3.563 -3.541 1.00 0.00 C ATOM 128 CZ PHE A 162 -2.429 3.704 -3.667 1.00 0.00 C ATOM 0 H PHE A 162 -0.875 7.558 -7.563 1.00 0.00 H new ATOM 0 HA PHE A 162 -0.851 7.981 -4.743 1.00 0.00 H new ATOM 0 HB2 PHE A 162 0.223 6.115 -6.782 1.00 0.00 H new ATOM 0 HB3 PHE A 162 1.209 6.258 -5.340 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -2.508 6.359 -5.738 1.00 0.00 H new ATOM 0 HD2 PHE A 162 0.854 4.315 -4.106 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -4.018 4.821 -4.558 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -0.654 2.777 -2.923 1.00 0.00 H new ATOM 0 HZ PHE A 162 -3.092 3.028 -3.148 1.00 0.00 H new ATOM 138 N LEU A 163 1.932 8.678 -6.391 1.00 0.00 N ATOM 139 CA LEU A 163 3.160 9.464 -6.353 1.00 0.00 C ATOM 140 C LEU A 163 2.828 10.949 -6.368 1.00 0.00 C ATOM 141 O LEU A 163 3.710 11.805 -6.297 1.00 0.00 O ATOM 142 CB LEU A 163 4.024 9.133 -7.562 1.00 0.00 C ATOM 143 CG LEU A 163 5.461 9.654 -7.500 1.00 0.00 C ATOM 144 CD1 LEU A 163 6.135 9.206 -6.212 1.00 0.00 C ATOM 145 CD2 LEU A 163 6.253 9.180 -8.710 1.00 0.00 C ATOM 0 H LEU A 163 1.815 8.126 -7.241 1.00 0.00 H new ATOM 0 HA LEU A 163 3.702 9.222 -5.439 1.00 0.00 H new ATOM 0 HB2 LEU A 163 4.052 8.050 -7.682 1.00 0.00 H new ATOM 0 HB3 LEU A 163 3.545 9.540 -8.453 1.00 0.00 H new ATOM 0 HG LEU A 163 5.433 10.744 -7.513 1.00 0.00 H new ATOM 0 HD11 LEU A 163 7.156 9.586 -6.185 1.00 0.00 H new ATOM 0 HD12 LEU A 163 5.581 9.594 -5.357 1.00 0.00 H new ATOM 0 HD13 LEU A 163 6.151 8.117 -6.170 1.00 0.00 H new ATOM 0 HD21 LEU A 163 7.273 9.560 -8.649 1.00 0.00 H new ATOM 0 HD22 LEU A 163 6.272 8.090 -8.728 1.00 0.00 H new ATOM 0 HD23 LEU A 163 5.782 9.550 -9.621 1.00 0.00 H new ATOM 157 N PHE A 164 1.540 11.234 -6.476 1.00 0.00 N ATOM 158 CA PHE A 164 1.038 12.589 -6.524 1.00 0.00 C ATOM 159 C PHE A 164 1.142 13.256 -5.150 1.00 0.00 C ATOM 160 O PHE A 164 2.080 14.011 -4.897 1.00 0.00 O ATOM 161 CB PHE A 164 -0.419 12.546 -6.995 1.00 0.00 C ATOM 162 CG PHE A 164 -0.789 13.653 -7.949 1.00 0.00 C ATOM 163 CD1 PHE A 164 -0.045 14.824 -8.003 1.00 0.00 C ATOM 164 CD2 PHE A 164 -1.883 13.524 -8.789 1.00 0.00 C ATOM 165 CE1 PHE A 164 -0.387 15.840 -8.875 1.00 0.00 C ATOM 166 CE2 PHE A 164 -2.229 14.538 -9.664 1.00 0.00 C ATOM 167 CZ PHE A 164 -1.479 15.697 -9.706 1.00 0.00 C ATOM 0 H PHE A 164 0.812 10.522 -6.533 1.00 0.00 H new ATOM 0 HA PHE A 164 1.635 13.179 -7.219 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -0.606 11.587 -7.478 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -1.073 12.597 -6.124 1.00 0.00 H new ATOM 0 HD1 PHE A 164 0.811 14.942 -7.356 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -2.473 12.620 -8.760 1.00 0.00 H new ATOM 0 HE1 PHE A 164 0.200 16.746 -8.906 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -3.084 14.424 -10.313 1.00 0.00 H new ATOM 0 HZ PHE A 164 -1.747 16.490 -10.388 1.00 0.00 H new ATOM 177 N LEU A 165 0.195 12.970 -4.263 1.00 0.00 N ATOM 178 CA LEU A 165 0.223 13.548 -2.922 1.00 0.00 C ATOM 179 C LEU A 165 1.367 12.959 -2.118 1.00 0.00 C ATOM 180 O LEU A 165 2.317 13.653 -1.753 1.00 0.00 O ATOM 181 CB LEU A 165 -1.090 13.301 -2.170 1.00 0.00 C ATOM 182 CG LEU A 165 -2.317 13.032 -3.049 1.00 0.00 C ATOM 183 CD1 LEU A 165 -2.582 11.538 -3.152 1.00 0.00 C ATOM 184 CD2 LEU A 165 -3.538 13.755 -2.499 1.00 0.00 C ATOM 0 H LEU A 165 -0.594 12.349 -4.444 1.00 0.00 H new ATOM 0 HA LEU A 165 0.361 14.623 -3.038 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -0.951 12.451 -1.502 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -1.298 14.168 -1.543 1.00 0.00 H new ATOM 0 HG LEU A 165 -2.114 13.415 -4.049 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -3.456 11.366 -3.780 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -1.716 11.044 -3.593 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -2.764 11.131 -2.157 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -4.399 13.552 -3.136 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -3.744 13.404 -1.488 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -3.347 14.828 -2.478 1.00 0.00 H new ATOM 196 N LEU A 166 1.251 11.671 -1.829 1.00 0.00 N ATOM 197 CA LEU A 166 2.250 10.965 -1.049 1.00 0.00 C ATOM 198 C LEU A 166 2.072 9.455 -1.200 1.00 0.00 C ATOM 199 O LEU A 166 0.952 8.949 -1.133 1.00 0.00 O ATOM 200 CB LEU A 166 2.118 11.384 0.417 1.00 0.00 C ATOM 201 CG LEU A 166 2.642 10.377 1.448 1.00 0.00 C ATOM 202 CD1 LEU A 166 3.381 11.091 2.569 1.00 0.00 C ATOM 203 CD2 LEU A 166 1.500 9.542 2.007 1.00 0.00 C ATOM 0 H LEU A 166 0.466 11.092 -2.127 1.00 0.00 H new ATOM 0 HA LEU A 166 3.247 11.220 -1.409 1.00 0.00 H new ATOM 0 HB2 LEU A 166 2.648 12.326 0.555 1.00 0.00 H new ATOM 0 HB3 LEU A 166 1.066 11.576 0.627 1.00 0.00 H new ATOM 0 HG LEU A 166 3.344 9.709 0.948 1.00 0.00 H new ATOM 0 HD11 LEU A 166 3.745 10.358 3.290 1.00 0.00 H new ATOM 0 HD12 LEU A 166 4.225 11.642 2.155 1.00 0.00 H new ATOM 0 HD13 LEU A 166 2.704 11.785 3.067 1.00 0.00 H new ATOM 0 HD21 LEU A 166 1.891 8.833 2.737 1.00 0.00 H new ATOM 0 HD22 LEU A 166 0.773 10.196 2.489 1.00 0.00 H new ATOM 0 HD23 LEU A 166 1.016 8.998 1.196 1.00 0.00 H new ATOM 215 N PRO A 167 3.171 8.708 -1.403 1.00 0.00 N ATOM 216 CA PRO A 167 3.105 7.253 -1.556 1.00 0.00 C ATOM 217 C PRO A 167 2.686 6.560 -0.263 1.00 0.00 C ATOM 218 O PRO A 167 3.399 6.616 0.739 1.00 0.00 O ATOM 219 CB PRO A 167 4.532 6.861 -1.932 1.00 0.00 C ATOM 220 CG PRO A 167 5.384 7.964 -1.403 1.00 0.00 C ATOM 221 CD PRO A 167 4.552 9.213 -1.496 1.00 0.00 C ATOM 0 HA PRO A 167 2.364 6.956 -2.298 1.00 0.00 H new ATOM 0 HB2 PRO A 167 4.808 5.903 -1.492 1.00 0.00 H new ATOM 0 HB3 PRO A 167 4.642 6.759 -3.012 1.00 0.00 H new ATOM 0 HG2 PRO A 167 5.680 7.768 -0.372 1.00 0.00 H new ATOM 0 HG3 PRO A 167 6.301 8.062 -1.985 1.00 0.00 H new ATOM 0 HD2 PRO A 167 4.781 9.910 -0.689 1.00 0.00 H new ATOM 0 HD3 PRO A 167 4.724 9.742 -2.433 1.00 0.00 H new ATOM 229 N PRO A 168 1.516 5.903 -0.265 1.00 0.00 N ATOM 230 CA PRO A 168 0.994 5.206 0.911 1.00 0.00 C ATOM 231 C PRO A 168 1.551 3.795 1.070 1.00 0.00 C ATOM 232 O PRO A 168 0.955 2.963 1.757 1.00 0.00 O ATOM 233 CB PRO A 168 -0.498 5.148 0.620 1.00 0.00 C ATOM 234 CG PRO A 168 -0.565 5.004 -0.862 1.00 0.00 C ATOM 235 CD PRO A 168 0.592 5.798 -1.412 1.00 0.00 C ATOM 0 HA PRO A 168 1.263 5.713 1.838 1.00 0.00 H new ATOM 0 HB2 PRO A 168 -0.972 4.307 1.126 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -1.007 6.051 0.958 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -0.493 3.957 -1.155 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -1.513 5.379 -1.247 1.00 0.00 H new ATOM 0 HD2 PRO A 168 1.059 5.293 -2.258 1.00 0.00 H new ATOM 0 HD3 PRO A 168 0.274 6.780 -1.762 1.00 0.00 H new ATOM 243 N ILE A 169 2.691 3.520 0.445 1.00 0.00 N ATOM 244 CA ILE A 169 3.299 2.203 0.544 1.00 0.00 C ATOM 245 C ILE A 169 3.899 2.013 1.946 1.00 0.00 C ATOM 246 O ILE A 169 3.144 1.868 2.900 1.00 0.00 O ATOM 247 CB ILE A 169 4.350 1.981 -0.573 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.100 0.658 -0.368 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.317 3.156 -0.650 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.023 -0.273 -1.558 1.00 0.00 C ATOM 0 H ILE A 169 3.207 4.186 -0.130 1.00 0.00 H new ATOM 0 HA ILE A 169 2.528 1.446 0.398 1.00 0.00 H new ATOM 0 HB ILE A 169 3.823 1.919 -1.525 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.147 0.873 -0.153 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.692 0.151 0.506 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.045 2.977 -1.441 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.763 4.069 -0.867 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.836 3.263 0.303 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.575 -1.187 -1.341 1.00 0.00 H new ATOM 0 HD12 ILE A 169 3.981 -0.518 -1.761 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.457 0.215 -2.430 1.00 0.00 H new ATOM 262 N ILE A 170 5.236 2.037 2.070 1.00 0.00 N ATOM 263 CA ILE A 170 5.933 1.890 3.356 1.00 0.00 C ATOM 264 C ILE A 170 5.201 0.965 4.320 1.00 0.00 C ATOM 265 O ILE A 170 5.718 -0.076 4.724 1.00 0.00 O ATOM 266 CB ILE A 170 6.138 3.258 4.038 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.718 4.268 3.047 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.049 3.115 5.249 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.480 5.707 3.445 1.00 0.00 C ATOM 0 H ILE A 170 5.866 2.160 1.277 1.00 0.00 H new ATOM 0 HA ILE A 170 6.899 1.443 3.121 1.00 0.00 H new ATOM 0 HB ILE A 170 5.169 3.626 4.376 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.791 4.098 2.953 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.280 4.094 2.064 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.184 4.089 5.720 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.599 2.426 5.964 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.017 2.728 4.932 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.918 6.368 2.697 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.408 5.894 3.511 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.942 5.898 4.414 1.00 0.00 H new ATOM 281 N LEU A 171 3.997 1.367 4.680 1.00 0.00 N ATOM 282 CA LEU A 171 3.164 0.600 5.603 1.00 0.00 C ATOM 283 C LEU A 171 2.760 -0.736 4.986 1.00 0.00 C ATOM 284 O LEU A 171 2.948 -1.788 5.586 1.00 0.00 O ATOM 285 CB LEU A 171 1.903 1.385 6.003 1.00 0.00 C ATOM 286 CG LEU A 171 1.928 2.896 5.737 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.682 3.553 6.309 1.00 0.00 C ATOM 288 CD2 LEU A 171 3.181 3.529 6.328 1.00 0.00 C ATOM 0 H LEU A 171 3.565 2.229 4.346 1.00 0.00 H new ATOM 0 HA LEU A 171 3.757 0.416 6.499 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.052 0.958 5.472 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.726 1.228 7.067 1.00 0.00 H new ATOM 0 HG LEU A 171 1.943 3.054 4.659 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.713 4.625 6.113 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.203 3.124 5.840 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.642 3.382 7.385 1.00 0.00 H new ATOM 0 HD21 LEU A 171 3.177 4.600 6.127 1.00 0.00 H new ATOM 0 HD22 LEU A 171 3.200 3.362 7.405 1.00 0.00 H new ATOM 0 HD23 LEU A 171 4.064 3.078 5.876 1.00 0.00 H new ATOM 300 N ASP A 172 2.204 -0.684 3.782 1.00 0.00 N ATOM 301 CA ASP A 172 1.775 -1.891 3.086 1.00 0.00 C ATOM 302 C ASP A 172 2.975 -2.695 2.592 1.00 0.00 C ATOM 303 O ASP A 172 2.825 -3.829 2.137 1.00 0.00 O ATOM 304 CB ASP A 172 0.865 -1.533 1.909 1.00 0.00 C ATOM 305 CG ASP A 172 -0.340 -2.447 1.814 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.293 -3.554 2.392 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.331 -2.059 1.161 1.00 0.00 O ATOM 0 H ASP A 172 2.039 0.181 3.267 1.00 0.00 H new ATOM 0 HA ASP A 172 1.217 -2.506 3.793 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.528 -0.502 2.014 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.435 -1.590 0.982 1.00 0.00 H new ATOM 312 N ALA A 173 4.163 -2.104 2.679 1.00 0.00 N ATOM 313 CA ALA A 173 5.376 -2.773 2.235 1.00 0.00 C ATOM 314 C ALA A 173 5.841 -3.798 3.263 1.00 0.00 C ATOM 315 O ALA A 173 6.044 -4.967 2.939 1.00 0.00 O ATOM 316 CB ALA A 173 6.473 -1.755 1.964 1.00 0.00 C ATOM 0 H ALA A 173 4.309 -1.166 3.052 1.00 0.00 H new ATOM 0 HA ALA A 173 5.153 -3.301 1.308 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.374 -2.271 1.633 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.144 -1.064 1.188 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.688 -1.200 2.877 1.00 0.00 H new ATOM 322 N GLY A 174 6.007 -3.351 4.504 1.00 0.00 N ATOM 323 CA GLY A 174 6.444 -4.242 5.562 1.00 0.00 C ATOM 324 C GLY A 174 5.383 -4.446 6.627 1.00 0.00 C ATOM 325 O GLY A 174 5.479 -5.372 7.432 1.00 0.00 O ATOM 0 H GLY A 174 5.846 -2.387 4.795 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.712 -5.207 5.132 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.345 -3.838 6.024 1.00 0.00 H new ATOM 329 N TYR A 175 4.371 -3.578 6.634 1.00 0.00 N ATOM 330 CA TYR A 175 3.277 -3.654 7.605 1.00 0.00 C ATOM 331 C TYR A 175 3.737 -3.263 9.013 1.00 0.00 C ATOM 332 O TYR A 175 3.050 -2.514 9.708 1.00 0.00 O ATOM 333 CB TYR A 175 2.667 -5.061 7.624 1.00 0.00 C ATOM 334 CG TYR A 175 1.605 -5.251 8.686 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.686 -4.247 8.965 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.526 -6.434 9.411 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.283 -4.417 9.936 1.00 0.00 C ATOM 338 CE2 TYR A 175 0.560 -6.610 10.384 1.00 0.00 C ATOM 339 CZ TYR A 175 -0.342 -5.600 10.642 1.00 0.00 C ATOM 340 OH TYR A 175 -1.304 -5.772 11.611 1.00 0.00 O ATOM 0 H TYR A 175 4.286 -2.807 5.972 1.00 0.00 H new ATOM 0 HA TYR A 175 2.516 -2.939 7.291 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.233 -5.272 6.647 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.462 -5.790 7.783 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.729 -3.319 8.414 1.00 0.00 H new ATOM 0 HD2 TYR A 175 2.230 -7.228 9.211 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -0.990 -3.627 10.141 1.00 0.00 H new ATOM 0 HE2 TYR A 175 0.512 -7.535 10.940 1.00 0.00 H new ATOM 0 HH TYR A 175 -1.208 -6.661 12.013 1.00 0.00 H new ATOM 350 N PHE A 176 4.891 -3.774 9.433 1.00 0.00 N ATOM 351 CA PHE A 176 5.421 -3.476 10.759 1.00 0.00 C ATOM 352 C PHE A 176 6.384 -2.285 10.723 1.00 0.00 C ATOM 353 O PHE A 176 6.940 -1.898 11.749 1.00 0.00 O ATOM 354 CB PHE A 176 6.127 -4.713 11.325 1.00 0.00 C ATOM 355 CG PHE A 176 6.861 -4.463 12.613 1.00 0.00 C ATOM 356 CD1 PHE A 176 6.184 -4.460 13.822 1.00 0.00 C ATOM 357 CD2 PHE A 176 8.227 -4.236 12.613 1.00 0.00 C ATOM 358 CE1 PHE A 176 6.858 -4.233 15.008 1.00 0.00 C ATOM 359 CE2 PHE A 176 8.906 -4.008 13.794 1.00 0.00 C ATOM 360 CZ PHE A 176 8.221 -4.006 14.994 1.00 0.00 C ATOM 0 H PHE A 176 5.476 -4.396 8.875 1.00 0.00 H new ATOM 0 HA PHE A 176 4.586 -3.207 11.406 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.388 -5.498 11.486 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.833 -5.087 10.583 1.00 0.00 H new ATOM 0 HD1 PHE A 176 5.119 -4.637 13.838 1.00 0.00 H new ATOM 0 HD2 PHE A 176 8.768 -4.237 11.678 1.00 0.00 H new ATOM 0 HE1 PHE A 176 6.320 -4.233 15.944 1.00 0.00 H new ATOM 0 HE2 PHE A 176 9.971 -3.831 13.780 1.00 0.00 H new ATOM 0 HZ PHE A 176 8.750 -3.827 15.919 1.00 0.00 H new ATOM 370 N LEU A 177 6.573 -1.704 9.541 1.00 0.00 N ATOM 371 CA LEU A 177 7.464 -0.557 9.392 1.00 0.00 C ATOM 372 C LEU A 177 6.870 0.699 10.036 1.00 0.00 C ATOM 373 O LEU A 177 7.574 1.438 10.724 1.00 0.00 O ATOM 374 CB LEU A 177 7.760 -0.301 7.911 1.00 0.00 C ATOM 375 CG LEU A 177 8.453 -1.455 7.186 1.00 0.00 C ATOM 376 CD1 LEU A 177 8.747 -1.082 5.741 1.00 0.00 C ATOM 377 CD2 LEU A 177 9.734 -1.843 7.910 1.00 0.00 C ATOM 0 H LEU A 177 6.124 -2.007 8.677 1.00 0.00 H new ATOM 0 HA LEU A 177 8.396 -0.791 9.906 1.00 0.00 H new ATOM 0 HB2 LEU A 177 6.822 -0.081 7.401 1.00 0.00 H new ATOM 0 HB3 LEU A 177 8.385 0.589 7.828 1.00 0.00 H new ATOM 0 HG LEU A 177 7.782 -2.314 7.186 1.00 0.00 H new ATOM 0 HD11 LEU A 177 9.240 -1.917 5.243 1.00 0.00 H new ATOM 0 HD12 LEU A 177 7.813 -0.853 5.227 1.00 0.00 H new ATOM 0 HD13 LEU A 177 9.398 -0.208 5.716 1.00 0.00 H new ATOM 0 HD21 LEU A 177 10.216 -2.666 7.382 1.00 0.00 H new ATOM 0 HD22 LEU A 177 10.408 -0.987 7.940 1.00 0.00 H new ATOM 0 HD23 LEU A 177 9.497 -2.154 8.927 1.00 0.00 H new ATOM 389 N PRO A 178 5.565 0.963 9.825 1.00 0.00 N ATOM 390 CA PRO A 178 4.896 2.140 10.396 1.00 0.00 C ATOM 391 C PRO A 178 5.145 2.296 11.893 1.00 0.00 C ATOM 392 O PRO A 178 5.052 3.398 12.434 1.00 0.00 O ATOM 393 CB PRO A 178 3.414 1.866 10.132 1.00 0.00 C ATOM 394 CG PRO A 178 3.401 0.994 8.928 1.00 0.00 C ATOM 395 CD PRO A 178 4.639 0.144 9.016 1.00 0.00 C ATOM 0 HA PRO A 178 5.265 3.065 9.953 1.00 0.00 H new ATOM 0 HB2 PRO A 178 2.945 1.373 10.983 1.00 0.00 H new ATOM 0 HB3 PRO A 178 2.865 2.791 9.957 1.00 0.00 H new ATOM 0 HG2 PRO A 178 2.504 0.375 8.905 1.00 0.00 H new ATOM 0 HG3 PRO A 178 3.401 1.590 8.015 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.434 -0.816 9.490 1.00 0.00 H new ATOM 0 HD3 PRO A 178 5.050 -0.069 8.029 1.00 0.00 H new ATOM 403 N LEU A 179 5.457 1.189 12.561 1.00 0.00 N ATOM 404 CA LEU A 179 5.712 1.212 13.997 1.00 0.00 C ATOM 405 C LEU A 179 6.972 2.009 14.311 1.00 0.00 C ATOM 406 O LEU A 179 6.924 3.020 15.013 1.00 0.00 O ATOM 407 CB LEU A 179 5.846 -0.215 14.535 1.00 0.00 C ATOM 408 CG LEU A 179 4.774 -0.630 15.544 1.00 0.00 C ATOM 409 CD1 LEU A 179 3.410 -0.692 14.878 1.00 0.00 C ATOM 410 CD2 LEU A 179 5.124 -1.969 16.173 1.00 0.00 C ATOM 0 H LEU A 179 5.539 0.267 12.132 1.00 0.00 H new ATOM 0 HA LEU A 179 4.867 1.697 14.485 1.00 0.00 H new ATOM 0 HB2 LEU A 179 5.819 -0.908 13.694 1.00 0.00 H new ATOM 0 HB3 LEU A 179 6.824 -0.320 15.004 1.00 0.00 H new ATOM 0 HG LEU A 179 4.736 0.120 16.334 1.00 0.00 H new ATOM 0 HD11 LEU A 179 2.660 -0.989 15.611 1.00 0.00 H new ATOM 0 HD12 LEU A 179 3.156 0.289 14.476 1.00 0.00 H new ATOM 0 HD13 LEU A 179 3.434 -1.421 14.068 1.00 0.00 H new ATOM 0 HD21 LEU A 179 4.350 -2.248 16.888 1.00 0.00 H new ATOM 0 HD22 LEU A 179 5.191 -2.730 15.395 1.00 0.00 H new ATOM 0 HD23 LEU A 179 6.082 -1.890 16.687 1.00 0.00 H new ATOM 422 N ARG A 180 8.097 1.545 13.785 1.00 0.00 N ATOM 423 CA ARG A 180 9.375 2.209 14.004 1.00 0.00 C ATOM 424 C ARG A 180 9.639 3.249 12.919 1.00 0.00 C ATOM 425 O ARG A 180 10.665 3.208 12.238 1.00 0.00 O ATOM 426 CB ARG A 180 10.513 1.183 14.041 1.00 0.00 C ATOM 427 CG ARG A 180 10.491 0.198 12.876 1.00 0.00 C ATOM 428 CD ARG A 180 9.728 -1.083 13.206 1.00 0.00 C ATOM 429 NE ARG A 180 9.717 -1.384 14.637 1.00 0.00 N ATOM 430 CZ ARG A 180 10.773 -1.843 15.305 1.00 0.00 C ATOM 431 NH1 ARG A 180 11.926 -2.047 14.678 1.00 0.00 N ATOM 432 NH2 ARG A 180 10.679 -2.095 16.603 1.00 0.00 N ATOM 0 H ARG A 180 8.151 0.710 13.202 1.00 0.00 H new ATOM 0 HA ARG A 180 9.331 2.719 14.966 1.00 0.00 H new ATOM 0 HB2 ARG A 180 11.466 1.711 14.040 1.00 0.00 H new ATOM 0 HB3 ARG A 180 10.458 0.626 14.977 1.00 0.00 H new ATOM 0 HG2 ARG A 180 10.034 0.676 12.009 1.00 0.00 H new ATOM 0 HG3 ARG A 180 11.514 -0.054 12.598 1.00 0.00 H new ATOM 0 HD2 ARG A 180 8.702 -0.991 12.851 1.00 0.00 H new ATOM 0 HD3 ARG A 180 10.178 -1.917 12.667 1.00 0.00 H new ATOM 0 HE ARG A 180 8.850 -1.234 15.153 1.00 0.00 H new ATOM 0 HH11 ARG A 180 12.005 -1.852 13.680 1.00 0.00 H new ATOM 0 HH12 ARG A 180 12.732 -2.399 15.195 1.00 0.00 H new ATOM 0 HH21 ARG A 180 9.797 -1.937 17.091 1.00 0.00 H new ATOM 0 HH22 ARG A 180 11.489 -2.447 17.114 1.00 0.00 H new HETATM 446 N HSL A 181 8.656 4.211 12.771 1.00 0.00 N HETATM 447 CA HSL A 181 8.752 5.269 11.787 1.00 0.00 C HETATM 448 C HSL A 181 8.781 6.651 12.428 1.00 0.00 C HETATM 449 O HSL A 181 9.705 7.171 13.006 1.00 0.00 O HETATM 450 CB HSL A 181 7.556 5.358 10.852 1.00 0.00 C HETATM 451 CG HSL A 181 6.697 6.404 11.544 1.00 0.00 C HETATM 452 OD HSL A 181 7.584 7.234 12.252 1.00 0.00 O HETATM 0 HG3 HSL A 181 6.122 6.978 10.817 1.00 0.00 H new HETATM 0 HG2 HSL A 181 5.980 5.935 12.218 1.00 0.00 H new HETATM 0 HB3 HSL A 181 7.845 5.666 9.847 1.00 0.00 H new HETATM 0 HB2 HSL A 181 7.040 4.403 10.757 1.00 0.00 H new HETATM 0 HA HSL A 181 9.667 5.011 11.254 1.00 0.00 H new TER 459 HSL A 181