USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 239 hydrogens (0 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 Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 152:sc= 0.0332 (180deg=0) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 14.399 2.498 -6.687 1.00 0.00 N ATOM 2 CA SER A 1 14.458 3.799 -6.042 1.00 0.00 C ATOM 3 C SER A 1 15.830 4.001 -5.395 1.00 0.00 C ATOM 4 O SER A 1 16.600 4.861 -5.818 1.00 0.00 O ATOM 5 CB SER A 1 13.351 3.946 -4.997 1.00 0.00 C ATOM 6 OG SER A 1 12.521 5.076 -5.253 1.00 0.00 O ATOM 0 H1 SER A 1 13.464 2.369 -7.124 1.00 0.00 H new ATOM 0 H2 SER A 1 15.134 2.440 -7.420 1.00 0.00 H new ATOM 0 H3 SER A 1 14.556 1.752 -5.979 1.00 0.00 H new ATOM 0 HA SER A 1 14.306 4.565 -6.802 1.00 0.00 H new ATOM 0 HB2 SER A 1 12.741 3.043 -4.986 1.00 0.00 H new ATOM 0 HB3 SER A 1 13.797 4.041 -4.007 1.00 0.00 H new ATOM 0 HG SER A 1 11.826 5.134 -4.565 1.00 0.00 H new ATOM 12 N LEU A 2 16.093 3.193 -4.378 1.00 0.00 N ATOM 13 CA LEU A 2 17.358 3.271 -3.668 1.00 0.00 C ATOM 14 C LEU A 2 17.522 2.032 -2.787 1.00 0.00 C ATOM 15 O LEU A 2 16.886 1.923 -1.739 1.00 0.00 O ATOM 16 CB LEU A 2 17.460 4.591 -2.900 1.00 0.00 C ATOM 17 CG LEU A 2 16.312 4.895 -1.934 1.00 0.00 C ATOM 18 CD1 LEU A 2 16.845 5.388 -0.588 1.00 0.00 C ATOM 19 CD2 LEU A 2 15.320 5.881 -2.554 1.00 0.00 C ATOM 0 H LEU A 2 15.451 2.481 -4.029 1.00 0.00 H new ATOM 0 HA LEU A 2 18.190 3.273 -4.372 1.00 0.00 H new ATOM 0 HB2 LEU A 2 18.393 4.589 -2.336 1.00 0.00 H new ATOM 0 HB3 LEU A 2 17.526 5.405 -3.622 1.00 0.00 H new ATOM 0 HG LEU A 2 15.769 3.969 -1.746 1.00 0.00 H new ATOM 0 HD11 LEU A 2 16.009 5.597 0.080 1.00 0.00 H new ATOM 0 HD12 LEU A 2 17.480 4.621 -0.145 1.00 0.00 H new ATOM 0 HD13 LEU A 2 17.426 6.298 -0.738 1.00 0.00 H new ATOM 0 HD21 LEU A 2 14.515 6.080 -1.847 1.00 0.00 H new ATOM 0 HD22 LEU A 2 15.833 6.813 -2.791 1.00 0.00 H new ATOM 0 HD23 LEU A 2 14.904 5.454 -3.467 1.00 0.00 H new ATOM 31 N LYS A 3 18.378 1.129 -3.243 1.00 0.00 N ATOM 32 CA LYS A 3 18.633 -0.098 -2.509 1.00 0.00 C ATOM 33 C LYS A 3 17.304 -0.688 -2.032 1.00 0.00 C ATOM 34 O LYS A 3 16.822 -0.349 -0.952 1.00 0.00 O ATOM 35 CB LYS A 3 19.635 0.151 -1.380 1.00 0.00 C ATOM 36 CG LYS A 3 20.446 -1.111 -1.078 1.00 0.00 C ATOM 37 CD LYS A 3 21.030 -1.063 0.335 1.00 0.00 C ATOM 38 CE LYS A 3 20.552 -2.256 1.166 1.00 0.00 C ATOM 39 NZ LYS A 3 21.095 -2.180 2.541 1.00 0.00 N ATOM 0 H LYS A 3 18.904 1.223 -4.112 1.00 0.00 H new ATOM 0 HA LYS A 3 19.097 -0.840 -3.158 1.00 0.00 H new ATOM 0 HB2 LYS A 3 20.308 0.962 -1.659 1.00 0.00 H new ATOM 0 HB3 LYS A 3 19.105 0.470 -0.483 1.00 0.00 H new ATOM 0 HG2 LYS A 3 19.810 -1.990 -1.183 1.00 0.00 H new ATOM 0 HG3 LYS A 3 21.252 -1.212 -1.805 1.00 0.00 H new ATOM 0 HD2 LYS A 3 22.119 -1.064 0.283 1.00 0.00 H new ATOM 0 HD3 LYS A 3 20.735 -0.134 0.823 1.00 0.00 H new ATOM 0 HE2 LYS A 3 19.463 -2.271 1.199 1.00 0.00 H new ATOM 0 HE3 LYS A 3 20.869 -3.186 0.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 20.761 -2.997 3.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 22.134 -2.188 2.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 20.771 -1.302 2.994 1.00 0.00 H new ATOM 53 N GLY A 4 16.748 -1.560 -2.861 1.00 0.00 N ATOM 54 CA GLY A 4 15.485 -2.199 -2.537 1.00 0.00 C ATOM 55 C GLY A 4 14.588 -2.296 -3.774 1.00 0.00 C ATOM 56 O GLY A 4 14.192 -3.390 -4.174 1.00 0.00 O ATOM 0 H GLY A 4 17.150 -1.838 -3.756 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.669 -3.196 -2.138 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.976 -1.633 -1.757 1.00 0.00 H new ATOM 60 N PHE A 5 14.292 -1.137 -4.342 1.00 0.00 N ATOM 61 CA PHE A 5 13.449 -1.076 -5.524 1.00 0.00 C ATOM 62 C PHE A 5 12.312 -2.098 -5.439 1.00 0.00 C ATOM 63 O PHE A 5 12.349 -3.130 -6.108 1.00 0.00 O ATOM 64 CB PHE A 5 14.334 -1.416 -6.724 1.00 0.00 C ATOM 65 CG PHE A 5 15.316 -2.561 -6.469 1.00 0.00 C ATOM 66 CD1 PHE A 5 16.527 -2.306 -5.903 1.00 0.00 C ATOM 67 CD2 PHE A 5 14.978 -3.835 -6.807 1.00 0.00 C ATOM 68 CE1 PHE A 5 17.438 -3.370 -5.665 1.00 0.00 C ATOM 69 CE2 PHE A 5 15.890 -4.898 -6.569 1.00 0.00 C ATOM 70 CZ PHE A 5 17.100 -4.643 -6.004 1.00 0.00 C ATOM 0 H PHE A 5 14.621 -0.232 -4.006 1.00 0.00 H new ATOM 0 HA PHE A 5 13.006 -0.084 -5.614 1.00 0.00 H new ATOM 0 HB2 PHE A 5 13.697 -1.679 -7.569 1.00 0.00 H new ATOM 0 HB3 PHE A 5 14.895 -0.527 -7.012 1.00 0.00 H new ATOM 0 HD1 PHE A 5 16.796 -1.295 -5.635 1.00 0.00 H new ATOM 0 HD2 PHE A 5 14.017 -4.038 -7.256 1.00 0.00 H new ATOM 0 HE1 PHE A 5 18.399 -3.168 -5.215 1.00 0.00 H new ATOM 0 HE2 PHE A 5 15.622 -5.909 -6.837 1.00 0.00 H new ATOM 0 HZ PHE A 5 17.793 -5.452 -5.824 1.00 0.00 H new ATOM 80 N ARG A 6 11.330 -1.775 -4.611 1.00 0.00 N ATOM 81 CA ARG A 6 10.185 -2.652 -4.430 1.00 0.00 C ATOM 82 C ARG A 6 9.478 -2.334 -3.111 1.00 0.00 C ATOM 83 O ARG A 6 8.280 -2.576 -2.971 1.00 0.00 O ATOM 84 CB ARG A 6 10.611 -4.121 -4.432 1.00 0.00 C ATOM 85 CG ARG A 6 10.206 -4.807 -5.738 1.00 0.00 C ATOM 86 CD ARG A 6 10.893 -6.167 -5.877 1.00 0.00 C ATOM 87 NE ARG A 6 9.906 -7.194 -6.279 1.00 0.00 N ATOM 88 CZ ARG A 6 10.222 -8.333 -6.931 1.00 0.00 C ATOM 89 NH1 ARG A 6 11.503 -8.602 -7.260 1.00 0.00 N ATOM 90 NH2 ARG A 6 9.259 -9.181 -7.241 1.00 0.00 N ATOM 0 H ARG A 6 11.303 -0.918 -4.058 1.00 0.00 H new ATOM 0 HA ARG A 6 9.502 -2.483 -5.263 1.00 0.00 H new ATOM 0 HB2 ARG A 6 11.691 -4.190 -4.300 1.00 0.00 H new ATOM 0 HB3 ARG A 6 10.153 -4.637 -3.588 1.00 0.00 H new ATOM 0 HG2 ARG A 6 9.124 -4.937 -5.765 1.00 0.00 H new ATOM 0 HG3 ARG A 6 10.472 -4.173 -6.584 1.00 0.00 H new ATOM 0 HD2 ARG A 6 11.690 -6.107 -6.618 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.357 -6.447 -4.932 1.00 0.00 H new ATOM 0 HE ARG A 6 8.926 -7.031 -6.049 1.00 0.00 H new ATOM 0 HH11 ARG A 6 12.242 -7.942 -7.016 1.00 0.00 H new ATOM 0 HH12 ARG A 6 11.733 -9.465 -7.753 1.00 0.00 H new ATOM 0 HH21 ARG A 6 8.293 -8.971 -6.988 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.480 -10.046 -7.734 1.00 0.00 H new ATOM 103 N LEU A 7 10.249 -1.797 -2.177 1.00 0.00 N ATOM 104 CA LEU A 7 9.710 -1.444 -0.874 1.00 0.00 C ATOM 105 C LEU A 7 8.980 -0.103 -0.975 1.00 0.00 C ATOM 106 O LEU A 7 8.221 0.264 -0.079 1.00 0.00 O ATOM 107 CB LEU A 7 10.813 -1.465 0.186 1.00 0.00 C ATOM 108 CG LEU A 7 11.615 -0.172 0.345 1.00 0.00 C ATOM 109 CD1 LEU A 7 12.262 0.238 -0.979 1.00 0.00 C ATOM 110 CD2 LEU A 7 10.745 0.943 0.929 1.00 0.00 C ATOM 0 H LEU A 7 11.242 -1.598 -2.296 1.00 0.00 H new ATOM 0 HA LEU A 7 8.977 -2.183 -0.552 1.00 0.00 H new ATOM 0 HB2 LEU A 7 10.361 -1.709 1.147 1.00 0.00 H new ATOM 0 HB3 LEU A 7 11.506 -2.271 -0.055 1.00 0.00 H new ATOM 0 HG LEU A 7 12.423 -0.355 1.054 1.00 0.00 H new ATOM 0 HD11 LEU A 7 12.826 1.160 -0.838 1.00 0.00 H new ATOM 0 HD12 LEU A 7 12.935 -0.551 -1.315 1.00 0.00 H new ATOM 0 HD13 LEU A 7 11.487 0.398 -1.729 1.00 0.00 H new ATOM 0 HD21 LEU A 7 11.339 1.851 1.032 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.903 1.133 0.264 1.00 0.00 H new ATOM 0 HD23 LEU A 7 10.373 0.640 1.908 1.00 0.00 H new ATOM 122 N VAL A 8 9.236 0.593 -2.074 1.00 0.00 N ATOM 123 CA VAL A 8 8.612 1.885 -2.303 1.00 0.00 C ATOM 124 C VAL A 8 7.259 1.680 -2.987 1.00 0.00 C ATOM 125 O VAL A 8 6.376 2.529 -2.891 1.00 0.00 O ATOM 126 CB VAL A 8 9.556 2.787 -3.101 1.00 0.00 C ATOM 127 CG1 VAL A 8 8.844 4.063 -3.551 1.00 0.00 C ATOM 128 CG2 VAL A 8 10.814 3.115 -2.294 1.00 0.00 C ATOM 0 H VAL A 8 9.867 0.286 -2.815 1.00 0.00 H new ATOM 0 HA VAL A 8 8.423 2.391 -1.356 1.00 0.00 H new ATOM 0 HB VAL A 8 9.864 2.243 -3.994 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.537 4.686 -4.116 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.994 3.802 -4.181 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.493 4.611 -2.677 1.00 0.00 H new ATOM 0 HG21 VAL A 8 11.468 3.757 -2.884 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.533 3.630 -1.375 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.339 2.192 -2.047 1.00 0.00 H new ATOM 138 N LEU A 9 7.140 0.546 -3.664 1.00 0.00 N ATOM 139 CA LEU A 9 5.910 0.219 -4.364 1.00 0.00 C ATOM 140 C LEU A 9 4.888 -0.325 -3.363 1.00 0.00 C ATOM 141 O LEU A 9 3.685 -0.138 -3.537 1.00 0.00 O ATOM 142 CB LEU A 9 6.194 -0.731 -5.529 1.00 0.00 C ATOM 143 CG LEU A 9 6.373 -0.074 -6.900 1.00 0.00 C ATOM 144 CD1 LEU A 9 7.283 -0.916 -7.796 1.00 0.00 C ATOM 145 CD2 LEU A 9 5.019 0.201 -7.557 1.00 0.00 C ATOM 0 H LEU A 9 7.875 -0.157 -3.742 1.00 0.00 H new ATOM 0 HA LEU A 9 5.476 1.114 -4.810 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.096 -1.297 -5.299 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.376 -1.448 -5.595 1.00 0.00 H new ATOM 0 HG LEU A 9 6.863 0.889 -6.756 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.394 -0.427 -8.764 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.262 -1.018 -7.327 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.843 -1.903 -7.936 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.175 0.668 -8.530 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.480 -0.738 -7.687 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.436 0.869 -6.923 1.00 0.00 H new ATOM 157 N PHE A 10 5.405 -0.986 -2.338 1.00 0.00 N ATOM 158 CA PHE A 10 4.552 -1.557 -1.309 1.00 0.00 C ATOM 159 C PHE A 10 4.064 -0.478 -0.339 1.00 0.00 C ATOM 160 O PHE A 10 3.057 -0.661 0.342 1.00 0.00 O ATOM 161 CB PHE A 10 5.399 -2.572 -0.540 1.00 0.00 C ATOM 162 CG PHE A 10 4.669 -3.881 -0.226 1.00 0.00 C ATOM 163 CD1 PHE A 10 3.726 -3.916 0.752 1.00 0.00 C ATOM 164 CD2 PHE A 10 4.965 -5.008 -0.929 1.00 0.00 C ATOM 165 CE1 PHE A 10 3.050 -5.130 1.042 1.00 0.00 C ATOM 166 CE2 PHE A 10 4.288 -6.222 -0.639 1.00 0.00 C ATOM 167 CZ PHE A 10 3.345 -6.258 0.342 1.00 0.00 C ATOM 0 H PHE A 10 6.404 -1.139 -2.198 1.00 0.00 H new ATOM 0 HA PHE A 10 3.677 -2.019 -1.765 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.294 -2.797 -1.120 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.731 -2.119 0.395 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.491 -3.021 1.308 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.714 -4.979 -1.707 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.301 -5.158 1.819 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.521 -7.117 -1.197 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.831 -7.182 0.564 1.00 0.00 H new ATOM 177 N VAL A 11 4.802 0.622 -0.310 1.00 0.00 N ATOM 178 CA VAL A 11 4.456 1.730 0.565 1.00 0.00 C ATOM 179 C VAL A 11 3.239 2.463 -0.003 1.00 0.00 C ATOM 180 O VAL A 11 2.343 2.856 0.742 1.00 0.00 O ATOM 181 CB VAL A 11 5.669 2.644 0.755 1.00 0.00 C ATOM 182 CG1 VAL A 11 5.243 4.019 1.275 1.00 0.00 C ATOM 183 CG2 VAL A 11 6.699 2.001 1.686 1.00 0.00 C ATOM 0 H VAL A 11 5.637 0.770 -0.877 1.00 0.00 H new ATOM 0 HA VAL A 11 4.182 1.364 1.555 1.00 0.00 H new ATOM 0 HB VAL A 11 6.139 2.785 -0.218 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.123 4.649 1.401 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.564 4.484 0.560 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.738 3.905 2.234 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.551 2.671 1.804 1.00 0.00 H new ATOM 0 HG22 VAL A 11 6.245 1.817 2.659 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.037 1.057 1.258 1.00 0.00 H new ATOM 193 N LYS A 12 3.246 2.625 -1.318 1.00 0.00 N ATOM 194 CA LYS A 12 2.154 3.303 -1.994 1.00 0.00 C ATOM 195 C LYS A 12 0.884 2.459 -1.876 1.00 0.00 C ATOM 196 O LYS A 12 -0.216 2.998 -1.763 1.00 0.00 O ATOM 197 CB LYS A 12 2.540 3.633 -3.438 1.00 0.00 C ATOM 198 CG LYS A 12 2.042 5.024 -3.835 1.00 0.00 C ATOM 199 CD LYS A 12 0.539 5.007 -4.122 1.00 0.00 C ATOM 200 CE LYS A 12 -0.124 6.302 -3.650 1.00 0.00 C ATOM 201 NZ LYS A 12 -0.249 7.260 -4.770 1.00 0.00 N ATOM 0 H LYS A 12 3.991 2.298 -1.933 1.00 0.00 H new ATOM 0 HA LYS A 12 1.947 4.261 -1.516 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.623 3.586 -3.548 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.118 2.886 -4.111 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.255 5.733 -3.035 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.581 5.369 -4.718 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.371 4.877 -5.191 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.079 4.155 -3.621 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.110 6.084 -3.239 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.464 6.747 -2.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.701 8.133 -4.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.696 7.482 -5.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.830 6.839 -5.523 1.00 0.00 H new ATOM 215 N ARG A 13 1.077 1.149 -1.906 1.00 0.00 N ATOM 216 CA ARG A 13 -0.040 0.225 -1.804 1.00 0.00 C ATOM 217 C ARG A 13 -0.405 -0.007 -0.336 1.00 0.00 C ATOM 218 O ARG A 13 -1.384 -0.687 -0.035 1.00 0.00 O ATOM 219 CB ARG A 13 0.293 -1.117 -2.457 1.00 0.00 C ATOM 220 CG ARG A 13 0.588 -0.944 -3.949 1.00 0.00 C ATOM 221 CD ARG A 13 -0.381 0.054 -4.585 1.00 0.00 C ATOM 222 NE ARG A 13 -0.487 -0.201 -6.040 1.00 0.00 N ATOM 223 CZ ARG A 13 -1.311 -1.117 -6.590 1.00 0.00 C ATOM 224 NH1 ARG A 13 -2.111 -1.875 -5.810 1.00 0.00 N ATOM 225 NH2 ARG A 13 -1.324 -1.261 -7.902 1.00 0.00 N ATOM 0 H ARG A 13 1.991 0.705 -2.000 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.886 0.670 -2.327 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.156 -1.562 -1.962 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.541 -1.806 -2.325 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.613 -0.598 -4.083 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.508 -1.907 -4.454 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.363 -0.033 -4.120 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.034 1.072 -4.410 1.00 0.00 H new ATOM 0 HE ARG A 13 0.100 0.351 -6.666 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.095 -1.757 -4.797 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.731 -2.565 -6.234 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.717 -0.684 -8.484 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.941 -1.949 -8.333 1.00 0.00 H new ATOM 238 N TYR A 14 0.404 0.571 0.540 1.00 0.00 N ATOM 239 CA TYR A 14 0.180 0.437 1.969 1.00 0.00 C ATOM 240 C TYR A 14 -0.706 1.569 2.493 1.00 0.00 C ATOM 241 O TYR A 14 -1.435 1.391 3.468 1.00 0.00 O ATOM 242 CB TYR A 14 1.558 0.540 2.624 1.00 0.00 C ATOM 243 CG TYR A 14 1.601 1.463 3.843 1.00 0.00 C ATOM 244 CD1 TYR A 14 0.719 1.270 4.886 1.00 0.00 C ATOM 245 CD2 TYR A 14 2.523 2.489 3.899 1.00 0.00 C ATOM 246 CE1 TYR A 14 0.760 2.140 6.033 1.00 0.00 C ATOM 247 CE2 TYR A 14 2.563 3.359 5.046 1.00 0.00 C ATOM 248 CZ TYR A 14 1.680 3.141 6.057 1.00 0.00 C ATOM 249 OH TYR A 14 1.718 3.962 7.141 1.00 0.00 O ATOM 0 H TYR A 14 1.216 1.134 0.287 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.319 -0.506 2.192 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.881 -0.457 2.924 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.274 0.898 1.885 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.002 0.467 4.842 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.214 2.639 3.083 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.075 2.000 6.856 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.278 4.166 5.102 1.00 0.00 H new ATOM 0 HH TYR A 14 2.425 4.630 7.021 1.00 0.00 H new ATOM 259 N VAL A 15 -0.614 2.708 1.825 1.00 0.00 N ATOM 260 CA VAL A 15 -1.398 3.870 2.211 1.00 0.00 C ATOM 261 C VAL A 15 -2.695 3.896 1.400 1.00 0.00 C ATOM 262 O VAL A 15 -3.674 4.519 1.809 1.00 0.00 O ATOM 263 CB VAL A 15 -0.564 5.142 2.047 1.00 0.00 C ATOM 264 CG1 VAL A 15 -1.063 6.248 2.979 1.00 0.00 C ATOM 265 CG2 VAL A 15 0.921 4.858 2.280 1.00 0.00 C ATOM 0 H VAL A 15 -0.008 2.852 1.017 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.674 3.813 3.264 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.681 5.490 1.021 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.453 7.141 2.843 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.102 6.479 2.746 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -0.989 5.913 4.014 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.491 5.779 2.157 1.00 0.00 H new ATOM 0 HG22 VAL A 15 1.064 4.475 3.290 1.00 0.00 H new ATOM 0 HG23 VAL A 15 1.267 4.118 1.559 1.00 0.00 H new ATOM 275 N ARG A 16 -2.661 3.212 0.266 1.00 0.00 N ATOM 276 CA ARG A 16 -3.822 3.150 -0.605 1.00 0.00 C ATOM 277 C ARG A 16 -4.699 1.952 -0.237 1.00 0.00 C ATOM 278 O ARG A 16 -5.884 1.921 -0.563 1.00 0.00 O ATOM 279 CB ARG A 16 -3.403 3.034 -2.073 1.00 0.00 C ATOM 280 CG ARG A 16 -3.493 4.390 -2.777 1.00 0.00 C ATOM 281 CD ARG A 16 -4.562 4.369 -3.871 1.00 0.00 C ATOM 282 NE ARG A 16 -4.394 5.537 -4.764 1.00 0.00 N ATOM 283 CZ ARG A 16 -5.066 5.707 -5.922 1.00 0.00 C ATOM 284 NH1 ARG A 16 -5.959 4.783 -6.339 1.00 0.00 N ATOM 285 NH2 ARG A 16 -4.837 6.790 -6.643 1.00 0.00 N ATOM 0 H ARG A 16 -1.848 2.696 -0.070 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.387 4.073 -0.471 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.383 2.655 -2.135 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.043 2.313 -2.582 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.727 5.167 -2.049 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.526 4.643 -3.213 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.487 3.447 -4.447 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.555 4.384 -3.421 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.729 6.259 -4.487 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.130 3.949 -5.777 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.462 4.920 -7.216 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -4.161 7.483 -6.322 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -5.337 6.933 -7.521 1.00 0.00 H new ATOM 298 N LYS A 17 -4.082 0.994 0.440 1.00 0.00 N ATOM 299 CA LYS A 17 -4.792 -0.204 0.857 1.00 0.00 C ATOM 300 C LYS A 17 -5.479 0.058 2.199 1.00 0.00 C ATOM 301 O LYS A 17 -6.456 -0.607 2.539 1.00 0.00 O ATOM 302 CB LYS A 17 -3.848 -1.407 0.874 1.00 0.00 C ATOM 303 CG LYS A 17 -4.528 -2.629 1.497 1.00 0.00 C ATOM 304 CD LYS A 17 -4.249 -2.704 2.999 1.00 0.00 C ATOM 305 CE LYS A 17 -5.079 -3.809 3.657 1.00 0.00 C ATOM 306 NZ LYS A 17 -6.155 -3.225 4.487 1.00 0.00 N ATOM 0 H LYS A 17 -3.099 1.023 0.710 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.575 -0.453 0.140 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.533 -1.641 -0.143 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.948 -1.160 1.438 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.603 -2.579 1.325 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.170 -3.536 1.011 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.189 -2.892 3.166 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.480 -1.745 3.464 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.511 -4.452 2.891 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.436 -4.436 4.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.955 -3.887 4.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.796 -3.048 5.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.472 -2.329 4.065 1.00 0.00 H new ATOM 320 N MET A 18 -4.941 1.027 2.924 1.00 0.00 N ATOM 321 CA MET A 18 -5.492 1.385 4.221 1.00 0.00 C ATOM 322 C MET A 18 -6.811 2.145 4.067 1.00 0.00 C ATOM 323 O MET A 18 -7.762 1.900 4.808 1.00 0.00 O ATOM 324 CB MET A 18 -4.487 2.255 4.978 1.00 0.00 C ATOM 325 CG MET A 18 -4.274 1.736 6.401 1.00 0.00 C ATOM 326 SD MET A 18 -4.425 3.076 7.570 1.00 0.00 S ATOM 327 CE MET A 18 -5.191 2.214 8.932 1.00 0.00 C ATOM 0 H MET A 18 -4.130 1.576 2.639 1.00 0.00 H new ATOM 0 HA MET A 18 -5.687 0.468 4.778 1.00 0.00 H new ATOM 0 HB2 MET A 18 -3.536 2.266 4.445 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.845 3.284 5.012 1.00 0.00 H new ATOM 0 HG2 MET A 18 -5.006 0.961 6.627 1.00 0.00 H new ATOM 0 HG3 MET A 18 -3.289 1.278 6.486 1.00 0.00 H new ATOM 0 HE1 MET A 18 -5.358 2.909 9.755 1.00 0.00 H new ATOM 0 HE2 MET A 18 -6.145 1.798 8.609 1.00 0.00 H new ATOM 0 HE3 MET A 18 -4.538 1.407 9.265 1.00 0.00 H new ATOM 337 N ARG A 19 -6.827 3.049 3.099 1.00 0.00 N ATOM 338 CA ARG A 19 -8.014 3.845 2.839 1.00 0.00 C ATOM 339 C ARG A 19 -9.004 3.056 1.978 1.00 0.00 C ATOM 340 O ARG A 19 -10.182 2.956 2.316 1.00 0.00 O ATOM 341 CB ARG A 19 -7.657 5.150 2.124 1.00 0.00 C ATOM 342 CG ARG A 19 -7.890 6.356 3.037 1.00 0.00 C ATOM 343 CD ARG A 19 -6.581 6.819 3.679 1.00 0.00 C ATOM 344 NE ARG A 19 -6.684 8.243 4.068 1.00 0.00 N ATOM 345 CZ ARG A 19 -5.623 9.029 4.352 1.00 0.00 C ATOM 346 NH1 ARG A 19 -4.369 8.534 4.294 1.00 0.00 N ATOM 347 NH2 ARG A 19 -5.832 10.288 4.687 1.00 0.00 N ATOM 0 H ARG A 19 -6.037 3.248 2.485 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.470 4.083 3.800 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.614 5.123 1.810 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.259 5.251 1.221 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.326 7.173 2.462 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.608 6.095 3.814 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.360 6.209 4.555 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.756 6.683 2.980 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.615 8.657 4.125 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.217 7.559 4.034 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.573 9.134 4.510 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.783 10.654 4.728 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.042 10.896 4.905 1.00 0.00 H new ATOM 360 N LYS A 20 -8.489 2.516 0.884 1.00 0.00 N ATOM 361 CA LYS A 20 -9.313 1.739 -0.027 1.00 0.00 C ATOM 362 C LYS A 20 -9.281 0.268 0.392 1.00 0.00 C ATOM 363 O LYS A 20 -8.518 -0.522 -0.162 1.00 0.00 O ATOM 364 CB LYS A 20 -8.880 1.976 -1.475 1.00 0.00 C ATOM 365 CG LYS A 20 -10.006 2.618 -2.286 1.00 0.00 C ATOM 366 CD LYS A 20 -10.915 1.552 -2.902 1.00 0.00 C ATOM 367 CE LYS A 20 -10.217 0.844 -4.066 1.00 0.00 C ATOM 368 NZ LYS A 20 -11.077 0.857 -5.271 1.00 0.00 N ATOM 0 H LYS A 20 -7.511 2.601 0.607 1.00 0.00 H new ATOM 0 HA LYS A 20 -10.352 2.064 0.028 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.000 2.620 -1.495 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.592 1.029 -1.932 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.593 3.274 -1.644 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.582 3.240 -3.075 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -11.193 0.822 -2.142 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -11.838 2.014 -3.253 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -9.269 1.336 -4.283 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -9.986 -0.184 -3.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -10.589 0.373 -6.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.971 0.367 -5.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -11.276 1.840 -5.545 1.00 0.00 H new ATOM 382 N LEU A 21 -10.117 -0.053 1.368 1.00 0.00 N ATOM 383 CA LEU A 21 -10.194 -1.415 1.868 1.00 0.00 C ATOM 384 C LEU A 21 -10.116 -2.392 0.691 1.00 0.00 C ATOM 385 O LEU A 21 -10.973 -2.374 -0.191 1.00 0.00 O ATOM 386 CB LEU A 21 -11.440 -1.598 2.737 1.00 0.00 C ATOM 387 CG LEU A 21 -11.314 -2.598 3.889 1.00 0.00 C ATOM 388 CD1 LEU A 21 -12.064 -2.103 5.128 1.00 0.00 C ATOM 389 CD2 LEU A 21 -11.774 -3.991 3.459 1.00 0.00 C ATOM 0 H LEU A 21 -10.747 0.606 1.826 1.00 0.00 H new ATOM 0 HA LEU A 21 -9.346 -1.630 2.518 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -11.715 -0.628 3.152 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -12.263 -1.915 2.096 1.00 0.00 H new ATOM 0 HG LEU A 21 -10.261 -2.677 4.160 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -11.959 -2.831 5.932 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -11.648 -1.147 5.447 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -13.120 -1.977 4.888 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -11.674 -4.682 4.296 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.817 -3.949 3.146 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -11.159 -4.337 2.628 1.00 0.00 H new ATOM 401 N LYS A 22 -9.082 -3.219 0.717 1.00 0.00 N ATOM 402 CA LYS A 22 -8.883 -4.201 -0.336 1.00 0.00 C ATOM 403 C LYS A 22 -10.142 -5.058 -0.473 1.00 0.00 C ATOM 404 O LYS A 22 -11.140 -4.616 -1.038 1.00 0.00 O ATOM 405 CB LYS A 22 -7.610 -5.011 -0.078 1.00 0.00 C ATOM 406 CG LYS A 22 -7.492 -6.174 -1.065 1.00 0.00 C ATOM 407 CD LYS A 22 -6.107 -6.202 -1.716 1.00 0.00 C ATOM 408 CE LYS A 22 -6.183 -6.752 -3.141 1.00 0.00 C ATOM 409 NZ LYS A 22 -6.332 -8.225 -3.121 1.00 0.00 N ATOM 0 H LYS A 22 -8.373 -3.230 1.450 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.729 -3.707 -1.295 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.738 -4.363 -0.167 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.619 -5.394 0.942 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.673 -7.116 -0.547 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.258 -6.081 -1.835 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.688 -5.196 -1.732 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.433 -6.818 -1.120 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.026 -6.302 -3.666 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.282 -6.479 -3.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.382 -8.582 -4.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.515 -8.650 -2.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.204 -8.479 -2.614 1.00 0.00 H new ATOM 423 N LEU A 23 -10.053 -6.271 0.053 1.00 0.00 N ATOM 424 CA LEU A 23 -11.173 -7.195 -0.003 1.00 0.00 C ATOM 425 C LEU A 23 -12.466 -6.442 0.313 1.00 0.00 C ATOM 426 O LEU A 23 -12.764 -6.172 1.476 1.00 0.00 O ATOM 427 CB LEU A 23 -10.922 -8.398 0.910 1.00 0.00 C ATOM 428 CG LEU A 23 -10.442 -9.676 0.219 1.00 0.00 C ATOM 429 CD1 LEU A 23 -10.021 -10.728 1.246 1.00 0.00 C ATOM 430 CD2 LEU A 23 -11.505 -10.209 -0.745 1.00 0.00 C ATOM 0 H LEU A 23 -9.223 -6.635 0.520 1.00 0.00 H new ATOM 0 HA LEU A 23 -11.280 -7.604 -1.008 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -10.182 -8.113 1.658 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -11.845 -8.622 1.444 1.00 0.00 H new ATOM 0 HG LEU A 23 -9.560 -9.434 -0.375 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -9.684 -11.627 0.729 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -9.209 -10.335 1.857 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -10.870 -10.973 1.884 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -11.140 -11.118 -1.223 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -12.418 -10.432 -0.193 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -11.715 -9.458 -1.506 1.00 0.00 H new TER 442 LEU A 23