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= -3.23! C(o=-3.2!,f=-4.7!) USER MOD Single : A 158 SER OG : rot -148:sc= 0.0293 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 9.106 15.926 -3.592 1.00 0.00 N ATOM 2 CA PHE A 155 8.324 14.728 -3.995 1.00 0.00 C ATOM 3 C PHE A 155 6.956 15.121 -4.547 1.00 0.00 C ATOM 4 O PHE A 155 6.390 16.143 -4.159 1.00 0.00 O ATOM 5 CB PHE A 155 8.163 13.822 -2.776 1.00 0.00 C ATOM 6 CG PHE A 155 8.482 12.380 -3.051 1.00 0.00 C ATOM 7 CD1 PHE A 155 9.735 12.011 -3.511 1.00 0.00 C ATOM 8 CD2 PHE A 155 7.529 11.394 -2.849 1.00 0.00 C ATOM 9 CE1 PHE A 155 10.034 10.685 -3.763 1.00 0.00 C ATOM 10 CE2 PHE A 155 7.821 10.067 -3.100 1.00 0.00 C ATOM 11 CZ PHE A 155 9.076 9.712 -3.557 1.00 0.00 C ATOM 0 HA PHE A 155 8.856 14.202 -4.787 1.00 0.00 H new ATOM 0 HB2 PHE A 155 8.811 14.183 -1.978 1.00 0.00 H new ATOM 0 HB3 PHE A 155 7.138 13.896 -2.412 1.00 0.00 H new ATOM 0 HD1 PHE A 155 10.488 12.768 -3.675 1.00 0.00 H new ATOM 0 HD2 PHE A 155 6.547 11.666 -2.491 1.00 0.00 H new ATOM 0 HE1 PHE A 155 11.015 10.410 -4.120 1.00 0.00 H new ATOM 0 HE2 PHE A 155 7.069 9.308 -2.939 1.00 0.00 H new ATOM 0 HZ PHE A 155 9.307 8.675 -3.753 1.00 0.00 H new ATOM 23 N LEU A 156 6.430 14.304 -5.454 1.00 0.00 N ATOM 24 CA LEU A 156 5.133 14.568 -6.056 1.00 0.00 C ATOM 25 C LEU A 156 4.599 13.334 -6.781 1.00 0.00 C ATOM 26 O LEU A 156 3.416 13.010 -6.682 1.00 0.00 O ATOM 27 CB LEU A 156 5.232 15.752 -7.017 1.00 0.00 C ATOM 28 CG LEU A 156 6.081 15.517 -8.266 1.00 0.00 C ATOM 29 CD1 LEU A 156 5.207 15.076 -9.429 1.00 0.00 C ATOM 30 CD2 LEU A 156 6.857 16.775 -8.629 1.00 0.00 C ATOM 0 H LEU A 156 6.884 13.454 -5.787 1.00 0.00 H new ATOM 0 HA LEU A 156 4.431 14.816 -5.259 1.00 0.00 H new ATOM 0 HB2 LEU A 156 4.225 16.028 -7.330 1.00 0.00 H new ATOM 0 HB3 LEU A 156 5.642 16.604 -6.475 1.00 0.00 H new ATOM 0 HG LEU A 156 6.796 14.722 -8.051 1.00 0.00 H new ATOM 0 HD11 LEU A 156 5.828 14.913 -10.310 1.00 0.00 H new ATOM 0 HD12 LEU A 156 4.696 14.149 -9.169 1.00 0.00 H new ATOM 0 HD13 LEU A 156 4.469 15.849 -9.643 1.00 0.00 H new ATOM 0 HD21 LEU A 156 7.456 16.589 -9.521 1.00 0.00 H new ATOM 0 HD22 LEU A 156 6.159 17.589 -8.824 1.00 0.00 H new ATOM 0 HD23 LEU A 156 7.513 17.049 -7.803 1.00 0.00 H new ATOM 42 N GLN A 157 5.478 12.644 -7.505 1.00 0.00 N ATOM 43 CA GLN A 157 5.098 11.439 -8.241 1.00 0.00 C ATOM 44 C GLN A 157 4.293 11.786 -9.488 1.00 0.00 C ATOM 45 O GLN A 157 3.105 11.476 -9.583 1.00 0.00 O ATOM 46 CB GLN A 157 4.296 10.490 -7.348 1.00 0.00 C ATOM 47 CG GLN A 157 4.892 10.305 -5.961 1.00 0.00 C ATOM 48 CD GLN A 157 5.864 9.142 -5.895 1.00 0.00 C ATOM 49 OE1 GLN A 157 5.461 7.979 -5.925 1.00 0.00 O ATOM 50 NE2 GLN A 157 7.153 9.450 -5.801 1.00 0.00 N ATOM 0 H GLN A 157 6.461 12.899 -7.598 1.00 0.00 H new ATOM 0 HA GLN A 157 6.015 10.939 -8.552 1.00 0.00 H new ATOM 0 HB2 GLN A 157 3.279 10.871 -7.249 1.00 0.00 H new ATOM 0 HB3 GLN A 157 4.226 9.518 -7.836 1.00 0.00 H new ATOM 0 HG2 GLN A 157 5.405 11.220 -5.665 1.00 0.00 H new ATOM 0 HG3 GLN A 157 4.088 10.143 -5.243 1.00 0.00 H new ATOM 0 HE21 GLN A 157 7.444 10.428 -5.779 1.00 0.00 H new ATOM 0 HE22 GLN A 157 7.852 8.709 -5.751 1.00 0.00 H new ATOM 59 N SER A 158 4.951 12.432 -10.444 1.00 0.00 N ATOM 60 CA SER A 158 4.312 12.828 -11.693 1.00 0.00 C ATOM 61 C SER A 158 3.350 13.987 -11.466 1.00 0.00 C ATOM 62 O SER A 158 3.525 15.070 -12.024 1.00 0.00 O ATOM 63 CB SER A 158 3.570 11.646 -12.321 1.00 0.00 C ATOM 64 OG SER A 158 3.625 11.705 -13.737 1.00 0.00 O ATOM 0 H SER A 158 5.934 12.694 -10.376 1.00 0.00 H new ATOM 0 HA SER A 158 5.093 13.154 -12.379 1.00 0.00 H new ATOM 0 HB2 SER A 158 4.010 10.711 -11.975 1.00 0.00 H new ATOM 0 HB3 SER A 158 2.530 11.649 -11.994 1.00 0.00 H new ATOM 0 HG SER A 158 2.805 11.321 -14.112 1.00 0.00 H new ATOM 70 N ASP A 159 2.339 13.751 -10.639 1.00 0.00 N ATOM 71 CA ASP A 159 1.347 14.781 -10.336 1.00 0.00 C ATOM 72 C ASP A 159 0.596 14.498 -9.032 1.00 0.00 C ATOM 73 O ASP A 159 -0.419 15.137 -8.753 1.00 0.00 O ATOM 74 CB ASP A 159 0.347 14.905 -11.488 1.00 0.00 C ATOM 75 CG ASP A 159 0.957 15.541 -12.722 1.00 0.00 C ATOM 76 OD1 ASP A 159 0.927 16.784 -12.824 1.00 0.00 O ATOM 77 OD2 ASP A 159 1.465 14.794 -13.584 1.00 0.00 O ATOM 0 H ASP A 159 2.183 12.860 -10.167 1.00 0.00 H new ATOM 0 HA ASP A 159 1.887 15.719 -10.210 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -0.032 13.916 -11.743 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -0.506 15.499 -11.161 1.00 0.00 H new ATOM 82 N VAL A 160 1.095 13.552 -8.232 1.00 0.00 N ATOM 83 CA VAL A 160 0.468 13.202 -6.955 1.00 0.00 C ATOM 84 C VAL A 160 -0.681 12.206 -7.139 1.00 0.00 C ATOM 85 O VAL A 160 -0.777 11.227 -6.401 1.00 0.00 O ATOM 86 CB VAL A 160 -0.030 14.458 -6.189 1.00 0.00 C ATOM 87 CG1 VAL A 160 -1.551 14.584 -6.225 1.00 0.00 C ATOM 88 CG2 VAL A 160 0.467 14.431 -4.752 1.00 0.00 C ATOM 0 H VAL A 160 1.934 13.013 -8.447 1.00 0.00 H new ATOM 0 HA VAL A 160 1.242 12.724 -6.355 1.00 0.00 H new ATOM 0 HB VAL A 160 0.380 15.333 -6.693 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -1.855 15.476 -5.677 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -1.885 14.662 -7.260 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -2.000 13.704 -5.764 1.00 0.00 H new ATOM 0 HG21 VAL A 160 0.110 15.317 -4.227 1.00 0.00 H new ATOM 0 HG22 VAL A 160 0.090 13.538 -4.253 1.00 0.00 H new ATOM 0 HG23 VAL A 160 1.557 14.419 -4.744 1.00 0.00 H new ATOM 98 N PHE A 161 -1.550 12.462 -8.116 1.00 0.00 N ATOM 99 CA PHE A 161 -2.689 11.584 -8.375 1.00 0.00 C ATOM 100 C PHE A 161 -2.220 10.207 -8.840 1.00 0.00 C ATOM 101 O PHE A 161 -2.925 9.211 -8.675 1.00 0.00 O ATOM 102 CB PHE A 161 -3.611 12.207 -9.425 1.00 0.00 C ATOM 103 CG PHE A 161 -3.968 13.636 -9.132 1.00 0.00 C ATOM 104 CD1 PHE A 161 -5.041 13.940 -8.310 1.00 0.00 C ATOM 105 CD2 PHE A 161 -3.229 14.674 -9.676 1.00 0.00 C ATOM 106 CE1 PHE A 161 -5.371 15.254 -8.035 1.00 0.00 C ATOM 107 CE2 PHE A 161 -3.554 15.990 -9.405 1.00 0.00 C ATOM 108 CZ PHE A 161 -4.626 16.280 -8.583 1.00 0.00 C ATOM 0 H PHE A 161 -1.487 13.267 -8.739 1.00 0.00 H new ATOM 0 HA PHE A 161 -3.243 11.462 -7.444 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -3.127 12.154 -10.400 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -4.526 11.618 -9.490 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -5.626 13.141 -7.879 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -2.390 14.453 -10.319 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -6.210 15.478 -7.393 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -2.971 16.791 -9.835 1.00 0.00 H new ATOM 0 HZ PHE A 161 -4.881 17.307 -8.369 1.00 0.00 H new ATOM 118 N PHE A 162 -1.023 10.164 -9.411 1.00 0.00 N ATOM 119 CA PHE A 162 -0.439 8.920 -9.894 1.00 0.00 C ATOM 120 C PHE A 162 -0.096 8.000 -8.729 1.00 0.00 C ATOM 121 O PHE A 162 -0.622 6.892 -8.616 1.00 0.00 O ATOM 122 CB PHE A 162 0.815 9.235 -10.688 1.00 0.00 C ATOM 123 CG PHE A 162 0.624 9.145 -12.176 1.00 0.00 C ATOM 124 CD1 PHE A 162 0.495 7.913 -12.796 1.00 0.00 C ATOM 125 CD2 PHE A 162 0.568 10.292 -12.951 1.00 0.00 C ATOM 126 CE1 PHE A 162 0.313 7.827 -14.164 1.00 0.00 C ATOM 127 CE2 PHE A 162 0.389 10.212 -14.319 1.00 0.00 C ATOM 128 CZ PHE A 162 0.260 8.978 -14.926 1.00 0.00 C ATOM 0 H PHE A 162 -0.433 10.984 -9.552 1.00 0.00 H new ATOM 0 HA PHE A 162 -1.162 8.411 -10.531 1.00 0.00 H new ATOM 0 HB2 PHE A 162 1.153 10.240 -10.434 1.00 0.00 H new ATOM 0 HB3 PHE A 162 1.606 8.547 -10.389 1.00 0.00 H new ATOM 0 HD1 PHE A 162 0.537 7.010 -12.205 1.00 0.00 H new ATOM 0 HD2 PHE A 162 0.665 11.259 -12.481 1.00 0.00 H new ATOM 0 HE1 PHE A 162 0.212 6.861 -14.636 1.00 0.00 H new ATOM 0 HE2 PHE A 162 0.350 11.113 -14.913 1.00 0.00 H new ATOM 0 HZ PHE A 162 0.118 8.913 -15.995 1.00 0.00 H new ATOM 138 N LEU A 163 0.771 8.489 -7.848 1.00 0.00 N ATOM 139 CA LEU A 163 1.171 7.743 -6.662 1.00 0.00 C ATOM 140 C LEU A 163 -0.041 7.514 -5.774 1.00 0.00 C ATOM 141 O LEU A 163 -0.036 6.679 -4.871 1.00 0.00 O ATOM 142 CB LEU A 163 2.221 8.529 -5.902 1.00 0.00 C ATOM 143 CG LEU A 163 2.580 7.980 -4.529 1.00 0.00 C ATOM 144 CD1 LEU A 163 1.559 8.402 -3.480 1.00 0.00 C ATOM 145 CD2 LEU A 163 2.737 6.462 -4.558 1.00 0.00 C ATOM 0 H LEU A 163 1.212 9.405 -7.935 1.00 0.00 H new ATOM 0 HA LEU A 163 1.586 6.780 -6.959 1.00 0.00 H new ATOM 0 HB2 LEU A 163 3.127 8.571 -6.506 1.00 0.00 H new ATOM 0 HB3 LEU A 163 1.869 9.554 -5.784 1.00 0.00 H new ATOM 0 HG LEU A 163 3.543 8.408 -4.250 1.00 0.00 H new ATOM 0 HD11 LEU A 163 1.844 7.994 -2.510 1.00 0.00 H new ATOM 0 HD12 LEU A 163 1.527 9.490 -3.421 1.00 0.00 H new ATOM 0 HD13 LEU A 163 0.575 8.025 -3.758 1.00 0.00 H new ATOM 0 HD21 LEU A 163 2.993 6.104 -3.561 1.00 0.00 H new ATOM 0 HD22 LEU A 163 1.800 6.005 -4.878 1.00 0.00 H new ATOM 0 HD23 LEU A 163 3.530 6.191 -5.256 1.00 0.00 H new ATOM 157 N PHE A 164 -1.071 8.286 -6.056 1.00 0.00 N ATOM 158 CA PHE A 164 -2.320 8.237 -5.324 1.00 0.00 C ATOM 159 C PHE A 164 -3.070 6.932 -5.589 1.00 0.00 C ATOM 160 O PHE A 164 -4.015 6.596 -4.876 1.00 0.00 O ATOM 161 CB PHE A 164 -3.174 9.427 -5.754 1.00 0.00 C ATOM 162 CG PHE A 164 -3.676 10.257 -4.605 1.00 0.00 C ATOM 163 CD1 PHE A 164 -4.682 9.782 -3.778 1.00 0.00 C ATOM 164 CD2 PHE A 164 -3.143 11.511 -4.353 1.00 0.00 C ATOM 165 CE1 PHE A 164 -5.147 10.542 -2.722 1.00 0.00 C ATOM 166 CE2 PHE A 164 -3.604 12.276 -3.298 1.00 0.00 C ATOM 167 CZ PHE A 164 -4.608 11.791 -2.481 1.00 0.00 C ATOM 0 H PHE A 164 -1.064 8.974 -6.809 1.00 0.00 H new ATOM 0 HA PHE A 164 -2.111 8.282 -4.255 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -2.589 10.061 -6.420 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -4.026 9.063 -6.327 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -5.107 8.806 -3.961 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -2.358 11.895 -4.988 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -5.931 10.160 -2.085 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -3.180 13.252 -3.112 1.00 0.00 H new ATOM 0 HZ PHE A 164 -4.970 12.387 -1.656 1.00 0.00 H new ATOM 177 N LEU A 165 -2.633 6.187 -6.602 1.00 0.00 N ATOM 178 CA LEU A 165 -3.257 4.912 -6.932 1.00 0.00 C ATOM 179 C LEU A 165 -3.066 3.927 -5.790 1.00 0.00 C ATOM 180 O LEU A 165 -3.899 3.051 -5.557 1.00 0.00 O ATOM 181 CB LEU A 165 -2.634 4.321 -8.196 1.00 0.00 C ATOM 182 CG LEU A 165 -3.627 3.704 -9.182 1.00 0.00 C ATOM 183 CD1 LEU A 165 -4.730 4.695 -9.524 1.00 0.00 C ATOM 184 CD2 LEU A 165 -2.909 3.248 -10.444 1.00 0.00 C ATOM 0 H LEU A 165 -1.852 6.445 -7.205 1.00 0.00 H new ATOM 0 HA LEU A 165 -4.320 5.089 -7.098 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -2.077 5.105 -8.708 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -1.914 3.557 -7.904 1.00 0.00 H new ATOM 0 HG LEU A 165 -4.084 2.834 -8.710 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -5.426 4.237 -10.227 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -5.263 4.974 -8.615 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -4.292 5.585 -9.976 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -3.630 2.811 -11.135 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -2.425 4.103 -10.916 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -2.157 2.503 -10.186 1.00 0.00 H new ATOM 196 N LEU A 166 -1.941 4.067 -5.104 1.00 0.00 N ATOM 197 CA LEU A 166 -1.598 3.185 -4.005 1.00 0.00 C ATOM 198 C LEU A 166 -0.542 3.847 -3.109 1.00 0.00 C ATOM 199 O LEU A 166 0.648 3.549 -3.199 1.00 0.00 O ATOM 200 CB LEU A 166 -1.111 1.852 -4.592 1.00 0.00 C ATOM 201 CG LEU A 166 -0.113 1.054 -3.744 1.00 0.00 C ATOM 202 CD1 LEU A 166 -0.490 -0.420 -3.722 1.00 0.00 C ATOM 203 CD2 LEU A 166 1.302 1.228 -4.277 1.00 0.00 C ATOM 0 H LEU A 166 -1.247 4.790 -5.294 1.00 0.00 H new ATOM 0 HA LEU A 166 -2.467 2.991 -3.376 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -1.981 1.222 -4.777 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -0.652 2.053 -5.560 1.00 0.00 H new ATOM 0 HG LEU A 166 -0.149 1.437 -2.724 1.00 0.00 H new ATOM 0 HD11 LEU A 166 0.229 -0.971 -3.116 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -1.487 -0.534 -3.296 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -0.483 -0.813 -4.739 1.00 0.00 H new ATOM 0 HD21 LEU A 166 1.996 0.654 -3.662 1.00 0.00 H new ATOM 0 HD22 LEU A 166 1.349 0.872 -5.306 1.00 0.00 H new ATOM 0 HD23 LEU A 166 1.576 2.283 -4.245 1.00 0.00 H new ATOM 215 N PRO A 167 -0.977 4.789 -2.249 1.00 0.00 N ATOM 216 CA PRO A 167 -0.077 5.526 -1.355 1.00 0.00 C ATOM 217 C PRO A 167 0.541 4.702 -0.226 1.00 0.00 C ATOM 218 O PRO A 167 1.611 5.055 0.270 1.00 0.00 O ATOM 219 CB PRO A 167 -0.957 6.642 -0.784 1.00 0.00 C ATOM 220 CG PRO A 167 -2.359 6.158 -0.930 1.00 0.00 C ATOM 221 CD PRO A 167 -2.379 5.233 -2.117 1.00 0.00 C ATOM 0 HA PRO A 167 0.793 5.873 -1.912 1.00 0.00 H new ATOM 0 HB2 PRO A 167 -0.716 6.836 0.261 1.00 0.00 H new ATOM 0 HB3 PRO A 167 -0.806 7.576 -1.325 1.00 0.00 H new ATOM 0 HG2 PRO A 167 -2.684 5.638 -0.029 1.00 0.00 H new ATOM 0 HG3 PRO A 167 -3.043 6.994 -1.080 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -3.051 4.390 -1.955 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -2.722 5.745 -3.016 1.00 0.00 H new ATOM 229 N PRO A 168 -0.096 3.612 0.223 1.00 0.00 N ATOM 230 CA PRO A 168 0.446 2.805 1.306 1.00 0.00 C ATOM 231 C PRO A 168 1.391 1.713 0.817 1.00 0.00 C ATOM 232 O PRO A 168 1.262 0.550 1.193 1.00 0.00 O ATOM 233 CB PRO A 168 -0.817 2.218 1.903 1.00 0.00 C ATOM 234 CG PRO A 168 -1.685 1.961 0.723 1.00 0.00 C ATOM 235 CD PRO A 168 -1.390 3.074 -0.251 1.00 0.00 C ATOM 0 HA PRO A 168 1.056 3.377 2.005 1.00 0.00 H new ATOM 0 HB2 PRO A 168 -0.610 1.300 2.454 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -1.287 2.910 2.602 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -1.469 0.988 0.282 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -2.738 1.956 1.005 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -1.321 2.704 -1.274 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -2.170 3.835 -0.239 1.00 0.00 H new ATOM 243 N ILE A 169 2.347 2.101 -0.020 1.00 0.00 N ATOM 244 CA ILE A 169 3.323 1.163 -0.557 1.00 0.00 C ATOM 245 C ILE A 169 4.396 0.839 0.479 1.00 0.00 C ATOM 246 O ILE A 169 4.826 -0.304 0.612 1.00 0.00 O ATOM 247 CB ILE A 169 3.992 1.724 -1.832 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.520 0.580 -2.701 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.113 2.698 -1.487 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.171 1.043 -3.987 1.00 0.00 C ATOM 0 H ILE A 169 2.466 3.062 -0.341 1.00 0.00 H new ATOM 0 HA ILE A 169 2.787 0.249 -0.813 1.00 0.00 H new ATOM 0 HB ILE A 169 3.238 2.273 -2.395 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.243 0.002 -2.125 1.00 0.00 H new ATOM 0 HG13 ILE A 169 3.696 -0.091 -2.943 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.563 3.075 -2.405 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.707 3.531 -0.913 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.871 2.185 -0.895 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.521 0.178 -4.550 1.00 0.00 H new ATOM 0 HD12 ILE A 169 4.445 1.595 -4.584 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.017 1.690 -3.754 1.00 0.00 H new ATOM 262 N ILE A 170 4.825 1.872 1.190 1.00 0.00 N ATOM 263 CA ILE A 170 5.859 1.745 2.213 1.00 0.00 C ATOM 264 C ILE A 170 5.319 1.113 3.494 1.00 0.00 C ATOM 265 O ILE A 170 5.886 0.148 4.007 1.00 0.00 O ATOM 266 CB ILE A 170 6.480 3.114 2.559 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.623 3.974 1.299 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.830 2.929 3.239 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.527 5.006 1.143 1.00 0.00 C ATOM 0 H ILE A 170 4.468 2.821 1.076 1.00 0.00 H new ATOM 0 HA ILE A 170 6.625 1.094 1.792 1.00 0.00 H new ATOM 0 HB ILE A 170 5.814 3.630 3.251 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.588 4.481 1.323 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.626 3.324 0.424 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.255 3.904 3.476 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.699 2.357 4.157 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.504 2.393 2.570 1.00 0.00 H new ATOM 0 HD11 ILE A 170 5.693 5.578 0.230 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.561 4.505 1.087 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.537 5.680 2.000 1.00 0.00 H new ATOM 281 N LEU A 171 4.225 1.662 4.012 1.00 0.00 N ATOM 282 CA LEU A 171 3.626 1.143 5.236 1.00 0.00 C ATOM 283 C LEU A 171 3.112 -0.275 5.005 1.00 0.00 C ATOM 284 O LEU A 171 3.461 -1.202 5.735 1.00 0.00 O ATOM 285 CB LEU A 171 2.501 2.084 5.709 1.00 0.00 C ATOM 286 CG LEU A 171 1.154 1.430 6.049 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.469 2.184 7.177 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.259 1.384 4.816 1.00 0.00 C ATOM 0 H LEU A 171 3.738 2.461 3.606 1.00 0.00 H new ATOM 0 HA LEU A 171 4.380 1.100 6.022 1.00 0.00 H new ATOM 0 HB2 LEU A 171 2.853 2.618 6.592 1.00 0.00 H new ATOM 0 HB3 LEU A 171 2.331 2.829 4.932 1.00 0.00 H new ATOM 0 HG LEU A 171 1.338 0.408 6.379 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.484 1.708 7.406 1.00 0.00 H new ATOM 0 HD12 LEU A 171 1.104 2.169 8.063 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.295 3.216 6.872 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -0.692 0.918 5.074 1.00 0.00 H new ATOM 0 HD22 LEU A 171 0.081 2.398 4.458 1.00 0.00 H new ATOM 0 HD23 LEU A 171 0.747 0.804 4.033 1.00 0.00 H new ATOM 300 N ASP A 172 2.295 -0.436 3.973 1.00 0.00 N ATOM 301 CA ASP A 172 1.744 -1.736 3.621 1.00 0.00 C ATOM 302 C ASP A 172 2.796 -2.626 2.953 1.00 0.00 C ATOM 303 O ASP A 172 2.485 -3.734 2.515 1.00 0.00 O ATOM 304 CB ASP A 172 0.537 -1.571 2.695 1.00 0.00 C ATOM 305 CG ASP A 172 -0.572 -2.554 3.012 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.403 -3.756 2.714 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.611 -2.123 3.556 1.00 0.00 O ATOM 0 H ASP A 172 1.998 0.324 3.361 1.00 0.00 H new ATOM 0 HA ASP A 172 1.425 -2.221 4.544 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.153 -0.554 2.780 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.854 -1.706 1.661 1.00 0.00 H new ATOM 312 N ALA A 173 4.041 -2.149 2.880 1.00 0.00 N ATOM 313 CA ALA A 173 5.110 -2.927 2.268 1.00 0.00 C ATOM 314 C ALA A 173 5.453 -4.107 3.165 1.00 0.00 C ATOM 315 O ALA A 173 5.303 -5.265 2.775 1.00 0.00 O ATOM 316 CB ALA A 173 6.340 -2.062 2.033 1.00 0.00 C ATOM 0 H ALA A 173 4.328 -1.237 3.234 1.00 0.00 H new ATOM 0 HA ALA A 173 4.771 -3.297 1.300 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.126 -2.663 1.575 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.083 -1.236 1.370 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.694 -1.666 2.985 1.00 0.00 H new ATOM 322 N GLY A 174 5.880 -3.802 4.384 1.00 0.00 N ATOM 323 CA GLY A 174 6.197 -4.841 5.340 1.00 0.00 C ATOM 324 C GLY A 174 5.168 -4.886 6.453 1.00 0.00 C ATOM 325 O GLY A 174 5.072 -5.871 7.185 1.00 0.00 O ATOM 0 H GLY A 174 6.012 -2.850 4.727 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.234 -5.806 4.835 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.186 -4.663 5.761 1.00 0.00 H new ATOM 329 N TYR A 175 4.398 -3.801 6.578 1.00 0.00 N ATOM 330 CA TYR A 175 3.364 -3.685 7.602 1.00 0.00 C ATOM 331 C TYR A 175 3.976 -3.491 8.991 1.00 0.00 C ATOM 332 O TYR A 175 3.275 -3.139 9.941 1.00 0.00 O ATOM 333 CB TYR A 175 2.460 -4.919 7.596 1.00 0.00 C ATOM 334 CG TYR A 175 1.159 -4.720 8.340 1.00 0.00 C ATOM 335 CD1 TYR A 175 1.068 -4.988 9.700 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.024 -4.262 7.683 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.119 -4.807 10.383 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.165 -4.078 8.361 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.233 -4.352 9.710 1.00 0.00 C ATOM 340 OH TYR A 175 -2.416 -4.171 10.387 1.00 0.00 O ATOM 0 H TYR A 175 4.476 -2.983 5.973 1.00 0.00 H new ATOM 0 HA TYR A 175 2.765 -2.805 7.368 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.240 -5.193 6.564 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.999 -5.756 8.040 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.938 -5.343 10.231 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.072 -4.047 6.626 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -0.174 -5.021 11.440 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -2.039 -3.721 7.836 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.101 -3.845 9.767 1.00 0.00 H new ATOM 350 N PHE A 176 5.283 -3.710 9.102 1.00 0.00 N ATOM 351 CA PHE A 176 5.984 -3.549 10.367 1.00 0.00 C ATOM 352 C PHE A 176 6.661 -2.182 10.424 1.00 0.00 C ATOM 353 O PHE A 176 7.579 -1.963 11.214 1.00 0.00 O ATOM 354 CB PHE A 176 7.022 -4.663 10.529 1.00 0.00 C ATOM 355 CG PHE A 176 7.717 -4.661 11.861 1.00 0.00 C ATOM 356 CD1 PHE A 176 7.089 -5.171 12.987 1.00 0.00 C ATOM 357 CD2 PHE A 176 9.002 -4.156 11.987 1.00 0.00 C ATOM 358 CE1 PHE A 176 7.729 -5.175 14.213 1.00 0.00 C ATOM 359 CE2 PHE A 176 9.646 -4.159 13.209 1.00 0.00 C ATOM 360 CZ PHE A 176 9.009 -4.668 14.323 1.00 0.00 C ATOM 0 H PHE A 176 5.878 -4.001 8.326 1.00 0.00 H new ATOM 0 HA PHE A 176 5.265 -3.613 11.184 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.531 -5.626 10.388 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.769 -4.567 9.741 1.00 0.00 H new ATOM 0 HD1 PHE A 176 6.089 -5.570 12.906 1.00 0.00 H new ATOM 0 HD2 PHE A 176 9.505 -3.756 11.119 1.00 0.00 H new ATOM 0 HE1 PHE A 176 7.229 -5.574 15.083 1.00 0.00 H new ATOM 0 HE2 PHE A 176 10.647 -3.763 13.293 1.00 0.00 H new ATOM 0 HZ PHE A 176 9.511 -4.670 15.279 1.00 0.00 H new ATOM 370 N LEU A 177 6.200 -1.265 9.574 1.00 0.00 N ATOM 371 CA LEU A 177 6.758 0.079 9.522 1.00 0.00 C ATOM 372 C LEU A 177 6.175 0.955 10.630 1.00 0.00 C ATOM 373 O LEU A 177 6.913 1.564 11.406 1.00 0.00 O ATOM 374 CB LEU A 177 6.490 0.713 8.153 1.00 0.00 C ATOM 375 CG LEU A 177 7.729 0.915 7.274 1.00 0.00 C ATOM 376 CD1 LEU A 177 7.382 1.743 6.044 1.00 0.00 C ATOM 377 CD2 LEU A 177 8.846 1.579 8.068 1.00 0.00 C ATOM 0 H LEU A 177 5.441 -1.432 8.913 1.00 0.00 H new ATOM 0 HA LEU A 177 7.835 0.006 9.674 1.00 0.00 H new ATOM 0 HB2 LEU A 177 5.779 0.087 7.613 1.00 0.00 H new ATOM 0 HB3 LEU A 177 6.011 1.680 8.306 1.00 0.00 H new ATOM 0 HG LEU A 177 8.078 -0.063 6.943 1.00 0.00 H new ATOM 0 HD11 LEU A 177 8.274 1.876 5.432 1.00 0.00 H new ATOM 0 HD12 LEU A 177 6.617 1.228 5.463 1.00 0.00 H new ATOM 0 HD13 LEU A 177 7.007 2.718 6.356 1.00 0.00 H new ATOM 0 HD21 LEU A 177 9.717 1.714 7.427 1.00 0.00 H new ATOM 0 HD22 LEU A 177 8.508 2.550 8.430 1.00 0.00 H new ATOM 0 HD23 LEU A 177 9.114 0.949 8.916 1.00 0.00 H new ATOM 389 N PRO A 178 4.834 1.035 10.717 1.00 0.00 N ATOM 390 CA PRO A 178 4.154 1.846 11.733 1.00 0.00 C ATOM 391 C PRO A 178 4.672 1.571 13.143 1.00 0.00 C ATOM 392 O PRO A 178 5.362 2.404 13.731 1.00 0.00 O ATOM 393 CB PRO A 178 2.687 1.427 11.596 1.00 0.00 C ATOM 394 CG PRO A 178 2.556 0.970 10.187 1.00 0.00 C ATOM 395 CD PRO A 178 3.878 0.346 9.828 1.00 0.00 C ATOM 0 HA PRO A 178 4.318 2.913 11.583 1.00 0.00 H new ATOM 0 HB2 PRO A 178 2.436 0.630 12.296 1.00 0.00 H new ATOM 0 HB3 PRO A 178 2.016 2.260 11.806 1.00 0.00 H new ATOM 0 HG2 PRO A 178 1.744 0.250 10.084 1.00 0.00 H new ATOM 0 HG3 PRO A 178 2.327 1.806 9.526 1.00 0.00 H new ATOM 0 HD2 PRO A 178 3.874 -0.730 9.999 1.00 0.00 H new ATOM 0 HD3 PRO A 178 4.123 0.501 8.777 1.00 0.00 H new ATOM 403 N LEU A 179 4.339 0.402 13.683 1.00 0.00 N ATOM 404 CA LEU A 179 4.775 0.029 15.023 1.00 0.00 C ATOM 405 C LEU A 179 4.231 1.005 16.060 1.00 0.00 C ATOM 406 O LEU A 179 4.987 1.619 16.812 1.00 0.00 O ATOM 407 CB LEU A 179 6.301 -0.017 15.094 1.00 0.00 C ATOM 408 CG LEU A 179 6.974 -0.867 14.013 1.00 0.00 C ATOM 409 CD1 LEU A 179 8.484 -0.868 14.197 1.00 0.00 C ATOM 410 CD2 LEU A 179 6.433 -2.290 14.038 1.00 0.00 C ATOM 0 H LEU A 179 3.769 -0.302 13.213 1.00 0.00 H new ATOM 0 HA LEU A 179 4.382 -0.964 15.244 1.00 0.00 H new ATOM 0 HB2 LEU A 179 6.684 1.001 15.025 1.00 0.00 H new ATOM 0 HB3 LEU A 179 6.593 -0.402 16.071 1.00 0.00 H new ATOM 0 HG LEU A 179 6.746 -0.429 13.041 1.00 0.00 H new ATOM 0 HD11 LEU A 179 8.945 -1.477 13.420 1.00 0.00 H new ATOM 0 HD12 LEU A 179 8.860 0.153 14.128 1.00 0.00 H new ATOM 0 HD13 LEU A 179 8.731 -1.280 15.175 1.00 0.00 H new ATOM 0 HD21 LEU A 179 6.923 -2.879 13.263 1.00 0.00 H new ATOM 0 HD22 LEU A 179 6.630 -2.737 15.012 1.00 0.00 H new ATOM 0 HD23 LEU A 179 5.358 -2.274 13.857 1.00 0.00 H new ATOM 422 N ARG A 180 2.910 1.140 16.092 1.00 0.00 N ATOM 423 CA ARG A 180 2.257 2.039 17.036 1.00 0.00 C ATOM 424 C ARG A 180 2.685 3.483 16.794 1.00 0.00 C ATOM 425 O ARG A 180 3.021 4.209 17.731 1.00 0.00 O ATOM 426 CB ARG A 180 2.588 1.628 18.473 1.00 0.00 C ATOM 427 CG ARG A 180 2.170 0.205 18.806 1.00 0.00 C ATOM 428 CD ARG A 180 0.663 0.030 18.718 1.00 0.00 C ATOM 429 NE ARG A 180 0.261 -0.649 17.489 1.00 0.00 N ATOM 430 CZ ARG A 180 0.550 -1.919 17.215 1.00 0.00 C ATOM 431 NH1 ARG A 180 1.241 -2.651 18.081 1.00 0.00 N ATOM 432 NH2 ARG A 180 0.147 -2.461 16.074 1.00 0.00 N ATOM 0 H ARG A 180 2.271 0.639 15.475 1.00 0.00 H new ATOM 0 HA ARG A 180 1.180 1.969 16.885 1.00 0.00 H new ATOM 0 HB2 ARG A 180 3.661 1.731 18.634 1.00 0.00 H new ATOM 0 HB3 ARG A 180 2.095 2.314 19.162 1.00 0.00 H new ATOM 0 HG2 ARG A 180 2.658 -0.488 18.121 1.00 0.00 H new ATOM 0 HG3 ARG A 180 2.508 -0.049 19.811 1.00 0.00 H new ATOM 0 HD2 ARG A 180 0.314 -0.541 19.578 1.00 0.00 H new ATOM 0 HD3 ARG A 180 0.181 1.007 18.767 1.00 0.00 H new ATOM 0 HE ARG A 180 -0.273 -0.119 16.800 1.00 0.00 H new ATOM 0 HH11 ARG A 180 1.553 -2.240 18.961 1.00 0.00 H new ATOM 0 HH12 ARG A 180 1.460 -3.624 17.866 1.00 0.00 H new ATOM 0 HH21 ARG A 180 -0.385 -1.905 15.405 1.00 0.00 H new ATOM 0 HH22 ARG A 180 0.369 -3.434 15.865 1.00 0.00 H new HETATM 446 N HSL A 181 2.662 3.893 15.474 1.00 0.00 N HETATM 447 CA HSL A 181 3.039 5.233 15.074 1.00 0.00 C HETATM 448 C HSL A 181 1.890 5.981 14.413 1.00 0.00 C HETATM 449 O HSL A 181 0.725 5.966 14.735 1.00 0.00 O HETATM 450 CB HSL A 181 4.131 5.279 14.018 1.00 0.00 C HETATM 451 CG HSL A 181 3.758 6.526 13.229 1.00 0.00 C HETATM 452 OD HSL A 181 2.371 6.690 13.378 1.00 0.00 O HETATM 0 HG3 HSL A 181 4.295 7.398 13.604 1.00 0.00 H new HETATM 0 HG2 HSL A 181 4.025 6.415 12.178 1.00 0.00 H new HETATM 0 HB3 HSL A 181 5.124 5.359 14.461 1.00 0.00 H new HETATM 0 HB2 HSL A 181 4.132 4.386 13.393 1.00 0.00 H new HETATM 0 HA HSL A 181 3.366 5.678 16.014 1.00 0.00 H new TER 459 HSL A 181