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= -1.14 K(o=-1.1,f=-4.7!) USER MOD Single : A 158 SER OG : rot -65:sc= 1.03 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 -4.984 16.181 -3.180 1.00 0.00 N ATOM 2 CA PHE A 155 -6.139 16.806 -3.877 1.00 0.00 C ATOM 3 C PHE A 155 -7.056 15.764 -4.499 1.00 0.00 C ATOM 4 O PHE A 155 -8.143 16.090 -4.973 1.00 0.00 O ATOM 5 CB PHE A 155 -5.606 17.747 -4.954 1.00 0.00 C ATOM 6 CG PHE A 155 -5.680 19.200 -4.577 1.00 0.00 C ATOM 7 CD1 PHE A 155 -5.306 19.622 -3.311 1.00 0.00 C ATOM 8 CD2 PHE A 155 -6.124 20.143 -5.490 1.00 0.00 C ATOM 9 CE1 PHE A 155 -5.372 20.958 -2.963 1.00 0.00 C ATOM 10 CE2 PHE A 155 -6.193 21.481 -5.148 1.00 0.00 C ATOM 11 CZ PHE A 155 -5.817 21.888 -3.883 1.00 0.00 C ATOM 0 HA PHE A 155 -6.730 17.359 -3.147 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -4.569 17.489 -5.169 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -6.171 17.590 -5.873 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -4.959 18.899 -2.588 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -6.420 19.829 -6.480 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -5.076 21.275 -1.974 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -6.540 22.206 -5.869 1.00 0.00 H new ATOM 0 HZ PHE A 155 -5.871 22.932 -3.613 1.00 0.00 H new ATOM 23 N LEU A 156 -6.610 14.518 -4.491 1.00 0.00 N ATOM 24 CA LEU A 156 -7.378 13.420 -5.050 1.00 0.00 C ATOM 25 C LEU A 156 -7.644 13.632 -6.538 1.00 0.00 C ATOM 26 O LEU A 156 -7.916 14.749 -6.980 1.00 0.00 O ATOM 27 CB LEU A 156 -8.693 13.222 -4.275 1.00 0.00 C ATOM 28 CG LEU A 156 -9.889 14.062 -4.736 1.00 0.00 C ATOM 29 CD1 LEU A 156 -11.063 13.169 -5.107 1.00 0.00 C ATOM 30 CD2 LEU A 156 -10.296 15.052 -3.654 1.00 0.00 C ATOM 0 H LEU A 156 -5.710 14.241 -4.099 1.00 0.00 H new ATOM 0 HA LEU A 156 -6.785 12.511 -4.948 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -8.971 12.170 -4.337 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -8.506 13.441 -3.224 1.00 0.00 H new ATOM 0 HG LEU A 156 -9.590 14.622 -5.622 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -11.901 13.786 -5.431 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -10.770 12.500 -5.916 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -11.360 12.580 -4.239 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -11.147 15.639 -4.000 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -10.573 14.510 -2.750 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -9.460 15.717 -3.436 1.00 0.00 H new ATOM 42 N GLN A 157 -7.561 12.554 -7.309 1.00 0.00 N ATOM 43 CA GLN A 157 -7.793 12.624 -8.746 1.00 0.00 C ATOM 44 C GLN A 157 -7.874 11.228 -9.355 1.00 0.00 C ATOM 45 O GLN A 157 -6.967 10.791 -10.064 1.00 0.00 O ATOM 46 CB GLN A 157 -6.690 13.442 -9.426 1.00 0.00 C ATOM 47 CG GLN A 157 -7.215 14.605 -10.251 1.00 0.00 C ATOM 48 CD GLN A 157 -8.183 14.165 -11.333 1.00 0.00 C ATOM 49 OE1 GLN A 157 -9.220 13.566 -11.049 1.00 0.00 O ATOM 50 NE2 GLN A 157 -7.846 14.459 -12.584 1.00 0.00 N ATOM 0 H GLN A 157 -7.335 11.622 -6.963 1.00 0.00 H new ATOM 0 HA GLN A 157 -8.749 13.121 -8.912 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -6.011 13.825 -8.664 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -6.107 12.784 -10.071 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -7.712 15.317 -9.592 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -6.376 15.127 -10.710 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -6.977 14.957 -12.774 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -8.457 14.187 -13.354 1.00 0.00 H new ATOM 59 N SER A 158 -8.977 10.537 -9.075 1.00 0.00 N ATOM 60 CA SER A 158 -9.211 9.189 -9.591 1.00 0.00 C ATOM 61 C SER A 158 -8.476 8.127 -8.782 1.00 0.00 C ATOM 62 O SER A 158 -9.073 7.132 -8.371 1.00 0.00 O ATOM 63 CB SER A 158 -8.818 9.094 -11.071 1.00 0.00 C ATOM 64 OG SER A 158 -7.478 8.654 -11.218 1.00 0.00 O ATOM 0 H SER A 158 -9.731 10.893 -8.487 1.00 0.00 H new ATOM 0 HA SER A 158 -10.279 8.995 -9.495 1.00 0.00 H new ATOM 0 HB2 SER A 158 -9.488 8.405 -11.585 1.00 0.00 H new ATOM 0 HB3 SER A 158 -8.938 10.068 -11.545 1.00 0.00 H new ATOM 0 HG SER A 158 -6.870 9.327 -10.846 1.00 0.00 H new ATOM 70 N ASP A 159 -7.188 8.333 -8.547 1.00 0.00 N ATOM 71 CA ASP A 159 -6.403 7.376 -7.782 1.00 0.00 C ATOM 72 C ASP A 159 -6.774 7.452 -6.311 1.00 0.00 C ATOM 73 O ASP A 159 -7.141 6.450 -5.696 1.00 0.00 O ATOM 74 CB ASP A 159 -4.909 7.646 -7.963 1.00 0.00 C ATOM 75 CG ASP A 159 -4.511 7.746 -9.422 1.00 0.00 C ATOM 76 OD1 ASP A 159 -4.855 8.761 -10.063 1.00 0.00 O ATOM 77 OD2 ASP A 159 -3.856 6.809 -9.925 1.00 0.00 O ATOM 0 H ASP A 159 -6.668 9.148 -8.872 1.00 0.00 H new ATOM 0 HA ASP A 159 -6.622 6.374 -8.150 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -4.646 8.573 -7.453 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -4.338 6.848 -7.488 1.00 0.00 H new ATOM 82 N VAL A 160 -6.673 8.648 -5.752 1.00 0.00 N ATOM 83 CA VAL A 160 -6.992 8.871 -4.348 1.00 0.00 C ATOM 84 C VAL A 160 -5.892 8.287 -3.469 1.00 0.00 C ATOM 85 O VAL A 160 -5.250 9.009 -2.711 1.00 0.00 O ATOM 86 CB VAL A 160 -8.394 8.303 -3.978 1.00 0.00 C ATOM 87 CG1 VAL A 160 -8.318 7.100 -3.041 1.00 0.00 C ATOM 88 CG2 VAL A 160 -9.258 9.396 -3.368 1.00 0.00 C ATOM 0 H VAL A 160 -6.371 9.484 -6.252 1.00 0.00 H new ATOM 0 HA VAL A 160 -7.040 9.945 -4.170 1.00 0.00 H new ATOM 0 HB VAL A 160 -8.849 7.951 -4.904 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -9.325 6.748 -2.819 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -7.752 6.301 -3.520 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -7.823 7.391 -2.115 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -10.236 8.987 -3.113 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -8.779 9.778 -2.467 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -9.380 10.207 -4.086 1.00 0.00 H new ATOM 98 N PHE A 161 -5.646 6.984 -3.602 1.00 0.00 N ATOM 99 CA PHE A 161 -4.588 6.330 -2.846 1.00 0.00 C ATOM 100 C PHE A 161 -3.234 6.717 -3.436 1.00 0.00 C ATOM 101 O PHE A 161 -2.405 5.860 -3.741 1.00 0.00 O ATOM 102 CB PHE A 161 -4.772 4.807 -2.877 1.00 0.00 C ATOM 103 CG PHE A 161 -5.096 4.212 -1.535 1.00 0.00 C ATOM 104 CD1 PHE A 161 -6.156 4.696 -0.786 1.00 0.00 C ATOM 105 CD2 PHE A 161 -4.341 3.167 -1.026 1.00 0.00 C ATOM 106 CE1 PHE A 161 -6.457 4.149 0.447 1.00 0.00 C ATOM 107 CE2 PHE A 161 -4.637 2.617 0.206 1.00 0.00 C ATOM 108 CZ PHE A 161 -5.696 3.108 0.944 1.00 0.00 C ATOM 0 H PHE A 161 -6.165 6.365 -4.225 1.00 0.00 H new ATOM 0 HA PHE A 161 -4.633 6.655 -1.807 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -5.570 4.560 -3.577 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -3.860 4.347 -3.258 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -6.754 5.510 -1.170 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -3.512 2.778 -1.599 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -7.286 4.535 1.022 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -4.041 1.803 0.592 1.00 0.00 H new ATOM 0 HZ PHE A 161 -5.929 2.679 1.908 1.00 0.00 H new ATOM 118 N PHE A 162 -3.031 8.020 -3.620 1.00 0.00 N ATOM 119 CA PHE A 162 -1.800 8.529 -4.202 1.00 0.00 C ATOM 120 C PHE A 162 -1.708 10.034 -4.037 1.00 0.00 C ATOM 121 O PHE A 162 -0.789 10.552 -3.403 1.00 0.00 O ATOM 122 CB PHE A 162 -1.760 8.174 -5.677 1.00 0.00 C ATOM 123 CG PHE A 162 -0.380 7.889 -6.197 1.00 0.00 C ATOM 124 CD1 PHE A 162 0.439 8.920 -6.629 1.00 0.00 C ATOM 125 CD2 PHE A 162 0.098 6.590 -6.254 1.00 0.00 C ATOM 126 CE1 PHE A 162 1.709 8.660 -7.108 1.00 0.00 C ATOM 127 CE2 PHE A 162 1.367 6.324 -6.731 1.00 0.00 C ATOM 128 CZ PHE A 162 2.174 7.361 -7.159 1.00 0.00 C ATOM 0 H PHE A 162 -3.708 8.741 -3.372 1.00 0.00 H new ATOM 0 HA PHE A 162 -0.954 8.074 -3.687 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -2.390 7.301 -5.848 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -2.191 8.995 -6.250 1.00 0.00 H new ATOM 0 HD1 PHE A 162 0.081 9.938 -6.591 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -0.529 5.776 -5.922 1.00 0.00 H new ATOM 0 HE1 PHE A 162 2.337 9.472 -7.442 1.00 0.00 H new ATOM 0 HE2 PHE A 162 1.728 5.307 -6.769 1.00 0.00 H new ATOM 0 HZ PHE A 162 3.166 7.156 -7.533 1.00 0.00 H new ATOM 138 N LEU A 163 -2.691 10.721 -4.590 1.00 0.00 N ATOM 139 CA LEU A 163 -2.770 12.168 -4.494 1.00 0.00 C ATOM 140 C LEU A 163 -3.062 12.568 -3.055 1.00 0.00 C ATOM 141 O LEU A 163 -3.082 13.750 -2.709 1.00 0.00 O ATOM 142 CB LEU A 163 -3.876 12.677 -5.411 1.00 0.00 C ATOM 143 CG LEU A 163 -3.581 12.620 -6.917 1.00 0.00 C ATOM 144 CD1 LEU A 163 -3.855 13.967 -7.567 1.00 0.00 C ATOM 145 CD2 LEU A 163 -2.146 12.184 -7.190 1.00 0.00 C ATOM 0 H LEU A 163 -3.454 10.295 -5.116 1.00 0.00 H new ATOM 0 HA LEU A 163 -1.821 12.608 -4.800 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -4.778 12.098 -5.215 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -4.096 13.710 -5.143 1.00 0.00 H new ATOM 0 HG LEU A 163 -4.246 11.875 -7.354 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -3.640 13.907 -8.634 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -4.902 14.235 -7.422 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -3.220 14.727 -7.111 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -1.973 12.155 -8.266 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -1.457 12.893 -6.731 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -1.981 11.192 -6.769 1.00 0.00 H new ATOM 157 N PHE A 164 -3.288 11.556 -2.226 1.00 0.00 N ATOM 158 CA PHE A 164 -3.582 11.742 -0.820 1.00 0.00 C ATOM 159 C PHE A 164 -2.301 12.039 -0.044 1.00 0.00 C ATOM 160 O PHE A 164 -1.986 11.372 0.942 1.00 0.00 O ATOM 161 CB PHE A 164 -4.239 10.466 -0.294 1.00 0.00 C ATOM 162 CG PHE A 164 -5.677 10.648 0.103 1.00 0.00 C ATOM 163 CD1 PHE A 164 -6.654 10.853 -0.857 1.00 0.00 C ATOM 164 CD2 PHE A 164 -6.049 10.616 1.437 1.00 0.00 C ATOM 165 CE1 PHE A 164 -7.977 11.021 -0.494 1.00 0.00 C ATOM 166 CE2 PHE A 164 -7.369 10.784 1.807 1.00 0.00 C ATOM 167 CZ PHE A 164 -8.334 10.987 0.840 1.00 0.00 C ATOM 0 H PHE A 164 -3.271 10.579 -2.518 1.00 0.00 H new ATOM 0 HA PHE A 164 -4.256 12.589 -0.690 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -4.178 9.693 -1.060 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -3.676 10.106 0.567 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -6.379 10.882 -1.901 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -5.298 10.458 2.197 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -8.730 11.179 -1.252 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -7.646 10.757 2.850 1.00 0.00 H new ATOM 0 HZ PHE A 164 -9.367 11.119 1.127 1.00 0.00 H new ATOM 177 N LEU A 165 -1.560 13.047 -0.510 1.00 0.00 N ATOM 178 CA LEU A 165 -0.305 13.454 0.116 1.00 0.00 C ATOM 179 C LEU A 165 0.853 12.573 -0.339 1.00 0.00 C ATOM 180 O LEU A 165 1.904 13.072 -0.741 1.00 0.00 O ATOM 181 CB LEU A 165 -0.404 13.422 1.644 1.00 0.00 C ATOM 182 CG LEU A 165 0.076 14.691 2.349 1.00 0.00 C ATOM 183 CD1 LEU A 165 1.492 15.039 1.912 1.00 0.00 C ATOM 184 CD2 LEU A 165 -0.871 15.848 2.064 1.00 0.00 C ATOM 0 H LEU A 165 -1.814 13.600 -1.328 1.00 0.00 H new ATOM 0 HA LEU A 165 -0.113 14.479 -0.200 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -1.442 13.240 1.922 1.00 0.00 H new ATOM 0 HB3 LEU A 165 0.177 12.577 2.013 1.00 0.00 H new ATOM 0 HG LEU A 165 0.083 14.509 3.424 1.00 0.00 H new ATOM 0 HD11 LEU A 165 1.818 15.945 2.423 1.00 0.00 H new ATOM 0 HD12 LEU A 165 2.163 14.218 2.165 1.00 0.00 H new ATOM 0 HD13 LEU A 165 1.510 15.204 0.835 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -0.515 16.744 2.573 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -0.908 16.032 0.990 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -1.869 15.598 2.424 1.00 0.00 H new ATOM 196 N LEU A 166 0.663 11.258 -0.260 1.00 0.00 N ATOM 197 CA LEU A 166 1.706 10.320 -0.650 1.00 0.00 C ATOM 198 C LEU A 166 1.164 8.895 -0.744 1.00 0.00 C ATOM 199 O LEU A 166 0.111 8.583 -0.187 1.00 0.00 O ATOM 200 CB LEU A 166 2.851 10.381 0.364 1.00 0.00 C ATOM 201 CG LEU A 166 4.214 10.759 -0.221 1.00 0.00 C ATOM 202 CD1 LEU A 166 4.441 12.259 -0.113 1.00 0.00 C ATOM 203 CD2 LEU A 166 5.326 9.998 0.483 1.00 0.00 C ATOM 0 H LEU A 166 -0.199 10.822 0.069 1.00 0.00 H new ATOM 0 HA LEU A 166 2.073 10.603 -1.637 1.00 0.00 H new ATOM 0 HB2 LEU A 166 2.592 11.103 1.139 1.00 0.00 H new ATOM 0 HB3 LEU A 166 2.938 9.409 0.850 1.00 0.00 H new ATOM 0 HG LEU A 166 4.225 10.484 -1.276 1.00 0.00 H new ATOM 0 HD11 LEU A 166 5.415 12.511 -0.533 1.00 0.00 H new ATOM 0 HD12 LEU A 166 3.661 12.786 -0.663 1.00 0.00 H new ATOM 0 HD13 LEU A 166 4.410 12.557 0.935 1.00 0.00 H new ATOM 0 HD21 LEU A 166 6.288 10.279 0.054 1.00 0.00 H new ATOM 0 HD22 LEU A 166 5.317 10.241 1.545 1.00 0.00 H new ATOM 0 HD23 LEU A 166 5.171 8.927 0.355 1.00 0.00 H new ATOM 215 N PRO A 167 1.887 8.004 -1.445 1.00 0.00 N ATOM 216 CA PRO A 167 1.489 6.609 -1.601 1.00 0.00 C ATOM 217 C PRO A 167 1.996 5.735 -0.454 1.00 0.00 C ATOM 218 O PRO A 167 3.201 5.524 -0.315 1.00 0.00 O ATOM 219 CB PRO A 167 2.172 6.221 -2.908 1.00 0.00 C ATOM 220 CG PRO A 167 3.433 7.022 -2.921 1.00 0.00 C ATOM 221 CD PRO A 167 3.159 8.285 -2.138 1.00 0.00 C ATOM 0 HA PRO A 167 0.407 6.475 -1.601 1.00 0.00 H new ATOM 0 HB2 PRO A 167 2.380 5.152 -2.945 1.00 0.00 H new ATOM 0 HB3 PRO A 167 1.545 6.454 -3.768 1.00 0.00 H new ATOM 0 HG2 PRO A 167 4.252 6.460 -2.473 1.00 0.00 H new ATOM 0 HG3 PRO A 167 3.730 7.258 -3.943 1.00 0.00 H new ATOM 0 HD2 PRO A 167 3.961 8.498 -1.431 1.00 0.00 H new ATOM 0 HD3 PRO A 167 3.074 9.151 -2.794 1.00 0.00 H new ATOM 229 N PRO A 168 1.087 5.216 0.393 1.00 0.00 N ATOM 230 CA PRO A 168 1.464 4.368 1.531 1.00 0.00 C ATOM 231 C PRO A 168 1.993 3.003 1.097 1.00 0.00 C ATOM 232 O PRO A 168 1.441 1.965 1.463 1.00 0.00 O ATOM 233 CB PRO A 168 0.156 4.215 2.310 1.00 0.00 C ATOM 234 CG PRO A 168 -0.914 4.415 1.294 1.00 0.00 C ATOM 235 CD PRO A 168 -0.372 5.416 0.312 1.00 0.00 C ATOM 0 HA PRO A 168 2.273 4.809 2.113 1.00 0.00 H new ATOM 0 HB2 PRO A 168 0.084 3.231 2.773 1.00 0.00 H new ATOM 0 HB3 PRO A 168 0.084 4.950 3.111 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -1.161 3.476 0.798 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -1.830 4.781 1.759 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -0.747 5.235 -0.695 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -0.654 6.435 0.579 1.00 0.00 H new ATOM 243 N ILE A 169 3.070 3.013 0.317 1.00 0.00 N ATOM 244 CA ILE A 169 3.681 1.781 -0.167 1.00 0.00 C ATOM 245 C ILE A 169 4.518 1.117 0.922 1.00 0.00 C ATOM 246 O ILE A 169 4.488 -0.100 1.091 1.00 0.00 O ATOM 247 CB ILE A 169 4.563 2.051 -1.406 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.711 0.780 -2.243 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.929 2.595 -1.005 1.00 0.00 C ATOM 250 CD1 ILE A 169 4.907 1.048 -3.719 1.00 0.00 C ATOM 0 H ILE A 169 3.538 3.864 0.006 1.00 0.00 H new ATOM 0 HA ILE A 169 2.872 1.106 -0.448 1.00 0.00 H new ATOM 0 HB ILE A 169 4.069 2.811 -2.012 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.559 0.206 -1.870 1.00 0.00 H new ATOM 0 HG13 ILE A 169 3.824 0.161 -2.109 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.526 2.775 -1.899 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.802 3.530 -0.459 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.437 1.870 -0.369 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.005 0.102 -4.251 1.00 0.00 H new ATOM 0 HD12 ILE A 169 4.048 1.595 -4.107 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.810 1.641 -3.864 1.00 0.00 H new ATOM 262 N ILE A 170 5.267 1.939 1.645 1.00 0.00 N ATOM 263 CA ILE A 170 6.136 1.464 2.717 1.00 0.00 C ATOM 264 C ILE A 170 5.327 0.941 3.897 1.00 0.00 C ATOM 265 O ILE A 170 5.754 0.022 4.594 1.00 0.00 O ATOM 266 CB ILE A 170 7.076 2.578 3.215 1.00 0.00 C ATOM 267 CG1 ILE A 170 7.729 3.300 2.033 1.00 0.00 C ATOM 268 CG2 ILE A 170 8.134 1.999 4.143 1.00 0.00 C ATOM 269 CD1 ILE A 170 7.216 4.709 1.828 1.00 0.00 C ATOM 0 H ILE A 170 5.291 2.949 1.507 1.00 0.00 H new ATOM 0 HA ILE A 170 6.730 0.652 2.299 1.00 0.00 H new ATOM 0 HB ILE A 170 6.487 3.306 3.774 1.00 0.00 H new ATOM 0 HG12 ILE A 170 8.807 3.334 2.189 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.556 2.723 1.125 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.792 2.797 4.488 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.650 1.532 5.001 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.720 1.253 3.606 1.00 0.00 H new ATOM 0 HD11 ILE A 170 7.722 5.160 0.974 1.00 0.00 H new ATOM 0 HD12 ILE A 170 6.143 4.682 1.641 1.00 0.00 H new ATOM 0 HD13 ILE A 170 7.413 5.302 2.721 1.00 0.00 H new ATOM 281 N LEU A 171 4.149 1.518 4.110 1.00 0.00 N ATOM 282 CA LEU A 171 3.285 1.084 5.198 1.00 0.00 C ATOM 283 C LEU A 171 2.838 -0.348 4.934 1.00 0.00 C ATOM 284 O LEU A 171 3.179 -1.269 5.676 1.00 0.00 O ATOM 285 CB LEU A 171 2.076 2.022 5.313 1.00 0.00 C ATOM 286 CG LEU A 171 0.832 1.424 5.973 1.00 0.00 C ATOM 287 CD1 LEU A 171 1.115 1.079 7.426 1.00 0.00 C ATOM 288 CD2 LEU A 171 -0.339 2.388 5.866 1.00 0.00 C ATOM 0 H LEU A 171 3.774 2.282 3.547 1.00 0.00 H new ATOM 0 HA LEU A 171 3.829 1.118 6.142 1.00 0.00 H new ATOM 0 HB2 LEU A 171 2.376 2.904 5.879 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.806 2.361 4.313 1.00 0.00 H new ATOM 0 HG LEU A 171 0.568 0.505 5.450 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.220 0.655 7.880 1.00 0.00 H new ATOM 0 HD12 LEU A 171 1.926 0.353 7.476 1.00 0.00 H new ATOM 0 HD13 LEU A 171 1.402 1.982 7.965 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -1.217 1.948 6.340 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.087 3.323 6.366 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -0.554 2.584 4.816 1.00 0.00 H new ATOM 300 N ASP A 172 2.095 -0.522 3.850 1.00 0.00 N ATOM 301 CA ASP A 172 1.615 -1.833 3.442 1.00 0.00 C ATOM 302 C ASP A 172 2.738 -2.654 2.797 1.00 0.00 C ATOM 303 O ASP A 172 2.503 -3.766 2.325 1.00 0.00 O ATOM 304 CB ASP A 172 0.443 -1.691 2.470 1.00 0.00 C ATOM 305 CG ASP A 172 -0.898 -1.839 3.160 1.00 0.00 C ATOM 306 OD1 ASP A 172 -1.282 -2.986 3.473 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.567 -0.808 3.389 1.00 0.00 O ATOM 0 H ASP A 172 1.810 0.238 3.232 1.00 0.00 H new ATOM 0 HA ASP A 172 1.275 -2.360 4.333 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.493 -0.717 1.984 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.531 -2.443 1.686 1.00 0.00 H new ATOM 312 N ALA A 173 3.958 -2.108 2.782 1.00 0.00 N ATOM 313 CA ALA A 173 5.093 -2.812 2.198 1.00 0.00 C ATOM 314 C ALA A 173 5.487 -3.974 3.096 1.00 0.00 C ATOM 315 O ALA A 173 5.362 -5.139 2.720 1.00 0.00 O ATOM 316 CB ALA A 173 6.275 -1.873 2.016 1.00 0.00 C ATOM 0 H ALA A 173 4.179 -1.189 3.165 1.00 0.00 H new ATOM 0 HA ALA A 173 4.803 -3.190 1.218 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.110 -2.420 1.579 1.00 0.00 H new ATOM 0 HB2 ALA A 173 5.991 -1.055 1.354 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.572 -1.470 2.984 1.00 0.00 H new ATOM 322 N GLY A 174 5.933 -3.640 4.301 1.00 0.00 N ATOM 323 CA GLY A 174 6.305 -4.654 5.264 1.00 0.00 C ATOM 324 C GLY A 174 5.302 -4.729 6.398 1.00 0.00 C ATOM 325 O GLY A 174 5.289 -5.691 7.165 1.00 0.00 O ATOM 0 H GLY A 174 6.043 -2.680 4.628 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.371 -5.623 4.769 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.294 -4.433 5.664 1.00 0.00 H new ATOM 329 N TYR A 175 4.459 -3.694 6.501 1.00 0.00 N ATOM 330 CA TYR A 175 3.433 -3.610 7.540 1.00 0.00 C ATOM 331 C TYR A 175 4.045 -3.366 8.924 1.00 0.00 C ATOM 332 O TYR A 175 3.338 -2.995 9.860 1.00 0.00 O ATOM 333 CB TYR A 175 2.577 -4.882 7.559 1.00 0.00 C ATOM 334 CG TYR A 175 1.622 -4.958 8.731 1.00 0.00 C ATOM 335 CD1 TYR A 175 2.017 -5.529 9.934 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.329 -4.459 8.633 1.00 0.00 C ATOM 337 CE1 TYR A 175 1.151 -5.601 11.008 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.543 -4.527 9.704 1.00 0.00 C ATOM 339 CZ TYR A 175 -0.128 -5.099 10.888 1.00 0.00 C ATOM 340 OH TYR A 175 -0.992 -5.169 11.955 1.00 0.00 O ATOM 0 H TYR A 175 4.471 -2.895 5.867 1.00 0.00 H new ATOM 0 HA TYR A 175 2.798 -2.758 7.300 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.006 -4.938 6.632 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.235 -5.751 7.581 1.00 0.00 H new ATOM 0 HD1 TYR A 175 3.018 -5.923 10.031 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.000 -4.011 7.707 1.00 0.00 H new ATOM 0 HE1 TYR A 175 1.474 -6.048 11.937 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.545 -4.134 9.614 1.00 0.00 H new ATOM 0 HH TYR A 175 -1.852 -4.770 11.706 1.00 0.00 H new ATOM 350 N PHE A 176 5.353 -3.570 9.050 1.00 0.00 N ATOM 351 CA PHE A 176 6.037 -3.365 10.320 1.00 0.00 C ATOM 352 C PHE A 176 6.676 -1.977 10.378 1.00 0.00 C ATOM 353 O PHE A 176 7.465 -1.686 11.276 1.00 0.00 O ATOM 354 CB PHE A 176 7.098 -4.454 10.535 1.00 0.00 C ATOM 355 CG PHE A 176 8.457 -4.117 9.981 1.00 0.00 C ATOM 356 CD1 PHE A 176 8.595 -3.616 8.695 1.00 0.00 C ATOM 357 CD2 PHE A 176 9.596 -4.302 10.748 1.00 0.00 C ATOM 358 CE1 PHE A 176 9.843 -3.306 8.188 1.00 0.00 C ATOM 359 CE2 PHE A 176 10.845 -3.995 10.246 1.00 0.00 C ATOM 360 CZ PHE A 176 10.970 -3.496 8.964 1.00 0.00 C ATOM 0 H PHE A 176 5.959 -3.877 8.289 1.00 0.00 H new ATOM 0 HA PHE A 176 5.300 -3.432 11.120 1.00 0.00 H new ATOM 0 HB2 PHE A 176 7.192 -4.646 11.604 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.750 -5.379 10.074 1.00 0.00 H new ATOM 0 HD1 PHE A 176 7.718 -3.466 8.083 1.00 0.00 H new ATOM 0 HD2 PHE A 176 9.506 -4.691 11.751 1.00 0.00 H new ATOM 0 HE1 PHE A 176 9.937 -2.915 7.186 1.00 0.00 H new ATOM 0 HE2 PHE A 176 11.724 -4.145 10.855 1.00 0.00 H new ATOM 0 HZ PHE A 176 11.946 -3.255 8.569 1.00 0.00 H new ATOM 370 N LEU A 177 6.329 -1.125 9.416 1.00 0.00 N ATOM 371 CA LEU A 177 6.869 0.227 9.365 1.00 0.00 C ATOM 372 C LEU A 177 6.274 1.089 10.481 1.00 0.00 C ATOM 373 O LEU A 177 7.005 1.733 11.234 1.00 0.00 O ATOM 374 CB LEU A 177 6.598 0.852 7.986 1.00 0.00 C ATOM 375 CG LEU A 177 6.233 2.339 7.987 1.00 0.00 C ATOM 376 CD1 LEU A 177 7.369 3.169 8.565 1.00 0.00 C ATOM 377 CD2 LEU A 177 5.890 2.803 6.579 1.00 0.00 C ATOM 0 H LEU A 177 5.677 -1.348 8.664 1.00 0.00 H new ATOM 0 HA LEU A 177 7.947 0.179 9.518 1.00 0.00 H new ATOM 0 HB2 LEU A 177 7.484 0.715 7.366 1.00 0.00 H new ATOM 0 HB3 LEU A 177 5.788 0.299 7.511 1.00 0.00 H new ATOM 0 HG LEU A 177 5.355 2.478 8.618 1.00 0.00 H new ATOM 0 HD11 LEU A 177 7.090 4.223 8.557 1.00 0.00 H new ATOM 0 HD12 LEU A 177 7.565 2.853 9.590 1.00 0.00 H new ATOM 0 HD13 LEU A 177 8.266 3.027 7.963 1.00 0.00 H new ATOM 0 HD21 LEU A 177 5.633 3.862 6.597 1.00 0.00 H new ATOM 0 HD22 LEU A 177 6.749 2.649 5.926 1.00 0.00 H new ATOM 0 HD23 LEU A 177 5.042 2.230 6.204 1.00 0.00 H new ATOM 389 N PRO A 178 4.933 1.116 10.599 1.00 0.00 N ATOM 390 CA PRO A 178 4.240 1.908 11.625 1.00 0.00 C ATOM 391 C PRO A 178 4.607 1.485 13.045 1.00 0.00 C ATOM 392 O PRO A 178 4.922 2.325 13.888 1.00 0.00 O ATOM 393 CB PRO A 178 2.754 1.632 11.357 1.00 0.00 C ATOM 394 CG PRO A 178 2.699 1.131 9.956 1.00 0.00 C ATOM 395 CD PRO A 178 3.983 0.387 9.741 1.00 0.00 C ATOM 0 HA PRO A 178 4.511 2.962 11.564 1.00 0.00 H new ATOM 0 HB2 PRO A 178 2.358 0.895 12.055 1.00 0.00 H new ATOM 0 HB3 PRO A 178 2.157 2.536 11.476 1.00 0.00 H new ATOM 0 HG2 PRO A 178 1.839 0.479 9.807 1.00 0.00 H new ATOM 0 HG3 PRO A 178 2.601 1.955 9.249 1.00 0.00 H new ATOM 0 HD2 PRO A 178 3.897 -0.660 10.032 1.00 0.00 H new ATOM 0 HD3 PRO A 178 4.289 0.403 8.695 1.00 0.00 H new ATOM 403 N LEU A 179 4.555 0.182 13.309 1.00 0.00 N ATOM 404 CA LEU A 179 4.874 -0.340 14.635 1.00 0.00 C ATOM 405 C LEU A 179 6.363 -0.199 14.952 1.00 0.00 C ATOM 406 O LEU A 179 6.785 -0.408 16.090 1.00 0.00 O ATOM 407 CB LEU A 179 4.449 -1.806 14.749 1.00 0.00 C ATOM 408 CG LEU A 179 3.591 -2.136 15.971 1.00 0.00 C ATOM 409 CD1 LEU A 179 2.116 -2.155 15.599 1.00 0.00 C ATOM 410 CD2 LEU A 179 4.006 -3.471 16.572 1.00 0.00 C ATOM 0 H LEU A 179 4.296 -0.529 12.625 1.00 0.00 H new ATOM 0 HA LEU A 179 4.318 0.251 15.363 1.00 0.00 H new ATOM 0 HB2 LEU A 179 3.896 -2.079 13.851 1.00 0.00 H new ATOM 0 HB3 LEU A 179 5.344 -2.427 14.774 1.00 0.00 H new ATOM 0 HG LEU A 179 3.748 -1.359 16.719 1.00 0.00 H new ATOM 0 HD11 LEU A 179 1.521 -2.392 16.481 1.00 0.00 H new ATOM 0 HD12 LEU A 179 1.825 -1.177 15.217 1.00 0.00 H new ATOM 0 HD13 LEU A 179 1.944 -2.910 14.832 1.00 0.00 H new ATOM 0 HD21 LEU A 179 3.384 -3.688 17.440 1.00 0.00 H new ATOM 0 HD22 LEU A 179 3.880 -4.259 15.829 1.00 0.00 H new ATOM 0 HD23 LEU A 179 5.051 -3.423 16.877 1.00 0.00 H new ATOM 422 N ARG A 180 7.152 0.161 13.947 1.00 0.00 N ATOM 423 CA ARG A 180 8.587 0.338 14.124 1.00 0.00 C ATOM 424 C ARG A 180 9.087 1.435 13.194 1.00 0.00 C ATOM 425 O ARG A 180 9.932 1.200 12.328 1.00 0.00 O ATOM 426 CB ARG A 180 9.327 -0.973 13.847 1.00 0.00 C ATOM 427 CG ARG A 180 9.373 -1.908 15.046 1.00 0.00 C ATOM 428 CD ARG A 180 8.960 -3.323 14.670 1.00 0.00 C ATOM 429 NE ARG A 180 7.613 -3.367 14.102 1.00 0.00 N ATOM 430 CZ ARG A 180 6.863 -4.466 14.057 1.00 0.00 C ATOM 431 NH1 ARG A 180 7.322 -5.614 14.542 1.00 0.00 N ATOM 432 NH2 ARG A 180 5.649 -4.419 13.526 1.00 0.00 N ATOM 0 H ARG A 180 6.820 0.336 12.998 1.00 0.00 H new ATOM 0 HA ARG A 180 8.783 0.629 15.156 1.00 0.00 H new ATOM 0 HB2 ARG A 180 8.844 -1.485 13.015 1.00 0.00 H new ATOM 0 HB3 ARG A 180 10.346 -0.747 13.533 1.00 0.00 H new ATOM 0 HG2 ARG A 180 10.381 -1.921 15.460 1.00 0.00 H new ATOM 0 HG3 ARG A 180 8.713 -1.531 15.827 1.00 0.00 H new ATOM 0 HD2 ARG A 180 9.671 -3.729 13.950 1.00 0.00 H new ATOM 0 HD3 ARG A 180 9.002 -3.960 15.553 1.00 0.00 H new ATOM 0 HE ARG A 180 7.226 -2.505 13.718 1.00 0.00 H new ATOM 0 HH11 ARG A 180 8.255 -5.658 14.952 1.00 0.00 H new ATOM 0 HH12 ARG A 180 6.742 -6.452 14.504 1.00 0.00 H new ATOM 0 HH21 ARG A 180 5.290 -3.541 13.152 1.00 0.00 H new ATOM 0 HH22 ARG A 180 5.074 -5.261 13.492 1.00 0.00 H new HETATM 446 N HSL A 181 8.516 2.674 13.404 1.00 0.00 N HETATM 447 CA HSL A 181 8.860 3.834 12.613 1.00 0.00 C HETATM 448 C HSL A 181 9.467 4.949 13.453 1.00 0.00 C HETATM 449 O HSL A 181 10.570 4.977 13.945 1.00 0.00 O HETATM 450 CB HSL A 181 7.660 4.500 11.959 1.00 0.00 C HETATM 451 CG HSL A 181 7.368 5.653 12.909 1.00 0.00 C HETATM 452 OD HSL A 181 8.569 5.940 13.577 1.00 0.00 O HETATM 0 HG3 HSL A 181 7.012 6.525 12.361 1.00 0.00 H new HETATM 0 HG2 HSL A 181 6.586 5.381 13.618 1.00 0.00 H new HETATM 0 HB3 HSL A 181 7.889 4.851 10.953 1.00 0.00 H new HETATM 0 HB2 HSL A 181 6.813 3.819 11.875 1.00 0.00 H new HETATM 0 HA HSL A 181 9.553 3.428 11.876 1.00 0.00 H new TER 459 HSL A 181