USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 191 hydrogens (1 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 Set 1.1: A 1 PHE N :NH3+ 180:sc= 0.791 (180deg=0) USER MOD Set 1.2: A 4 HIS : no HD1:sc= 0.737 K(o=1.5,f=-11!) USER MOD Single : A 3 HIS : no HD1:sc= -0.442! C(o=-0.44!,f=-5.1!) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.0077) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -94:sc= 0.772 USER MOD Single : A 17 HIS : no HE2:sc= 0.219 K(o=0.22,f=-0.79) USER MOD Single : A 21 THR OG1 : rot 104:sc= 0.763 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -15.771 3.402 14.853 1.00 0.00 N ATOM 2 CA PHE A 1 -15.219 2.573 13.737 1.00 0.00 C ATOM 3 C PHE A 1 -13.955 3.237 13.175 1.00 0.00 C ATOM 4 O PHE A 1 -12.892 2.626 13.159 1.00 0.00 O ATOM 5 CB PHE A 1 -16.293 2.427 12.640 1.00 0.00 C ATOM 6 CG PHE A 1 -15.848 1.411 11.609 1.00 0.00 C ATOM 7 CD1 PHE A 1 -15.689 1.785 10.295 1.00 0.00 C ATOM 8 CD2 PHE A 1 -15.600 0.113 11.988 1.00 0.00 C ATOM 9 CE1 PHE A 1 -15.282 0.862 9.361 1.00 0.00 C ATOM 10 CE2 PHE A 1 -15.193 -0.811 11.054 1.00 0.00 C ATOM 11 CZ PHE A 1 -15.034 -0.437 9.740 1.00 0.00 C ATOM 0 H1 PHE A 1 -16.627 2.949 15.231 1.00 0.00 H new ATOM 0 H2 PHE A 1 -15.061 3.485 15.608 1.00 0.00 H new ATOM 0 H3 PHE A 1 -16.009 4.350 14.497 1.00 0.00 H new ATOM 0 HA PHE A 1 -14.951 1.583 14.105 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -17.238 2.116 13.085 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -16.468 3.390 12.161 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -15.884 2.805 9.997 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -15.725 -0.181 13.020 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -15.157 1.157 8.330 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -14.998 -1.830 11.352 1.00 0.00 H new ATOM 0 HZ PHE A 1 -14.715 -1.162 9.006 1.00 0.00 H new ATOM 23 N PHE A 2 -14.069 4.490 12.715 1.00 0.00 N ATOM 24 CA PHE A 2 -12.914 5.204 12.152 1.00 0.00 C ATOM 25 C PHE A 2 -11.820 5.433 13.201 1.00 0.00 C ATOM 26 O PHE A 2 -10.640 5.227 12.929 1.00 0.00 O ATOM 27 CB PHE A 2 -13.367 6.548 11.563 1.00 0.00 C ATOM 28 CG PHE A 2 -14.324 6.294 10.418 1.00 0.00 C ATOM 29 CD1 PHE A 2 -13.886 5.637 9.292 1.00 0.00 C ATOM 30 CD2 PHE A 2 -15.631 6.715 10.503 1.00 0.00 C ATOM 31 CE1 PHE A 2 -14.755 5.401 8.252 1.00 0.00 C ATOM 32 CE2 PHE A 2 -16.499 6.478 9.463 1.00 0.00 C ATOM 33 CZ PHE A 2 -16.061 5.822 8.338 1.00 0.00 C ATOM 0 H PHE A 2 -14.937 5.025 12.721 1.00 0.00 H new ATOM 0 HA PHE A 2 -12.491 4.582 11.363 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -13.852 7.150 12.331 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -12.504 7.114 11.212 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -12.860 5.306 9.224 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -15.975 7.232 11.387 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -14.411 4.885 7.368 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -17.525 6.808 9.531 1.00 0.00 H new ATOM 0 HZ PHE A 2 -16.743 5.637 7.521 1.00 0.00 H new ATOM 43 N HIS A 3 -12.223 5.853 14.403 1.00 0.00 N ATOM 44 CA HIS A 3 -11.264 6.100 15.488 1.00 0.00 C ATOM 45 C HIS A 3 -10.510 4.813 15.840 1.00 0.00 C ATOM 46 O HIS A 3 -9.317 4.841 16.126 1.00 0.00 O ATOM 47 CB HIS A 3 -11.995 6.633 16.734 1.00 0.00 C ATOM 48 CG HIS A 3 -10.988 7.197 17.707 1.00 0.00 C ATOM 49 ND1 HIS A 3 -10.427 6.443 18.726 1.00 0.00 N ATOM 50 CD2 HIS A 3 -10.422 8.443 17.808 1.00 0.00 C ATOM 51 CE1 HIS A 3 -9.566 7.235 19.390 1.00 0.00 C ATOM 52 NE2 HIS A 3 -9.524 8.465 18.872 1.00 0.00 N ATOM 0 H HIS A 3 -13.197 6.028 14.650 1.00 0.00 H new ATOM 0 HA HIS A 3 -10.546 6.847 15.149 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -12.710 7.404 16.447 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -12.563 5.831 17.206 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -10.640 9.280 17.161 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -8.980 6.915 20.239 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -8.956 9.251 19.188 1.00 0.00 H new ATOM 60 N HIS A 4 -11.225 3.691 15.796 1.00 0.00 N ATOM 61 CA HIS A 4 -10.644 2.381 16.095 1.00 0.00 C ATOM 62 C HIS A 4 -9.616 1.977 15.024 1.00 0.00 C ATOM 63 O HIS A 4 -8.532 1.483 15.338 1.00 0.00 O ATOM 64 CB HIS A 4 -11.776 1.343 16.146 1.00 0.00 C ATOM 65 CG HIS A 4 -12.823 1.799 17.130 1.00 0.00 C ATOM 66 ND1 HIS A 4 -13.903 2.579 16.752 1.00 0.00 N ATOM 67 CD2 HIS A 4 -12.951 1.611 18.484 1.00 0.00 C ATOM 68 CE1 HIS A 4 -14.629 2.831 17.856 1.00 0.00 C ATOM 69 NE2 HIS A 4 -14.093 2.264 18.940 1.00 0.00 N ATOM 0 H HIS A 4 -12.216 3.662 15.554 1.00 0.00 H new ATOM 0 HA HIS A 4 -10.129 2.429 17.055 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -12.218 1.220 15.157 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -11.381 0.371 16.441 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -12.270 1.043 19.101 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -15.534 3.420 17.865 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -14.445 2.301 19.897 1.00 0.00 H new ATOM 77 N ILE A 5 -9.985 2.197 13.759 1.00 0.00 N ATOM 78 CA ILE A 5 -9.117 1.863 12.619 1.00 0.00 C ATOM 79 C ILE A 5 -7.841 2.717 12.598 1.00 0.00 C ATOM 80 O ILE A 5 -6.745 2.194 12.391 1.00 0.00 O ATOM 81 CB ILE A 5 -9.887 2.045 11.301 1.00 0.00 C ATOM 82 CG1 ILE A 5 -10.983 0.976 11.200 1.00 0.00 C ATOM 83 CG2 ILE A 5 -8.926 1.891 10.113 1.00 0.00 C ATOM 84 CD1 ILE A 5 -11.979 1.358 10.099 1.00 0.00 C ATOM 0 H ILE A 5 -10.881 2.606 13.495 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.817 0.821 12.730 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.335 3.039 11.281 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -10.538 0.005 10.980 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -11.500 0.881 12.155 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.476 2.021 9.181 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -8.142 2.645 10.179 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.477 0.898 10.134 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -12.756 0.596 10.031 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -12.434 2.319 10.337 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -11.457 1.430 9.145 1.00 0.00 H new ATOM 96 N PHE A 6 -7.979 4.023 12.840 1.00 0.00 N ATOM 97 CA PHE A 6 -6.815 4.921 12.868 1.00 0.00 C ATOM 98 C PHE A 6 -5.924 4.634 14.080 1.00 0.00 C ATOM 99 O PHE A 6 -4.699 4.702 13.994 1.00 0.00 O ATOM 100 CB PHE A 6 -7.271 6.388 12.899 1.00 0.00 C ATOM 101 CG PHE A 6 -7.647 6.846 11.505 1.00 0.00 C ATOM 102 CD1 PHE A 6 -8.967 6.917 11.128 1.00 0.00 C ATOM 103 CD2 PHE A 6 -6.658 7.201 10.618 1.00 0.00 C ATOM 104 CE1 PHE A 6 -9.299 7.344 9.864 1.00 0.00 C ATOM 105 CE2 PHE A 6 -6.991 7.627 9.353 1.00 0.00 C ATOM 106 CZ PHE A 6 -8.311 7.699 8.977 1.00 0.00 C ATOM 0 H PHE A 6 -8.873 4.481 13.018 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.236 4.742 11.962 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.124 6.498 13.569 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.473 7.017 13.294 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -9.743 6.637 11.825 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -5.621 7.145 10.914 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -10.336 7.400 9.568 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -6.215 7.905 8.655 1.00 0.00 H new ATOM 0 HZ PHE A 6 -8.572 8.035 7.984 1.00 0.00 H new ATOM 116 N ARG A 7 -6.558 4.318 15.209 1.00 0.00 N ATOM 117 CA ARG A 7 -5.837 4.023 16.452 1.00 0.00 C ATOM 118 C ARG A 7 -4.900 2.819 16.275 1.00 0.00 C ATOM 119 O ARG A 7 -3.750 2.845 16.716 1.00 0.00 O ATOM 120 CB ARG A 7 -6.849 3.734 17.566 1.00 0.00 C ATOM 121 CG ARG A 7 -6.140 3.711 18.922 1.00 0.00 C ATOM 122 CD ARG A 7 -7.122 3.280 20.013 1.00 0.00 C ATOM 123 NE ARG A 7 -8.318 4.133 20.000 1.00 0.00 N ATOM 124 CZ ARG A 7 -9.234 4.054 20.960 1.00 0.00 C ATOM 125 NH1 ARG A 7 -9.075 3.214 21.945 1.00 0.00 N ATOM 126 NH2 ARG A 7 -10.292 4.816 20.917 1.00 0.00 N ATOM 0 H ARG A 7 -7.573 4.259 15.291 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.229 4.888 16.716 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -7.629 4.495 17.567 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.338 2.777 17.385 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.294 3.024 18.889 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.739 4.699 19.150 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.409 2.240 19.861 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.638 3.338 20.988 1.00 0.00 H new ATOM 0 HE ARG A 7 -8.448 4.799 19.239 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.248 2.618 21.979 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.778 3.153 22.682 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -10.417 5.473 20.147 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.995 4.755 21.654 1.00 0.00 H new ATOM 140 N GLY A 8 -5.405 1.770 15.618 1.00 0.00 N ATOM 141 CA GLY A 8 -4.616 0.555 15.368 1.00 0.00 C ATOM 142 C GLY A 8 -3.412 0.836 14.464 1.00 0.00 C ATOM 143 O GLY A 8 -2.349 0.245 14.637 1.00 0.00 O ATOM 0 H GLY A 8 -6.355 1.736 15.249 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.270 0.144 16.317 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.250 -0.201 14.905 1.00 0.00 H new ATOM 147 N ILE A 9 -3.581 1.767 13.523 1.00 0.00 N ATOM 148 CA ILE A 9 -2.486 2.148 12.616 1.00 0.00 C ATOM 149 C ILE A 9 -1.348 2.804 13.411 1.00 0.00 C ATOM 150 O ILE A 9 -0.171 2.503 13.206 1.00 0.00 O ATOM 151 CB ILE A 9 -2.999 3.113 11.534 1.00 0.00 C ATOM 152 CG1 ILE A 9 -3.950 2.365 10.589 1.00 0.00 C ATOM 153 CG2 ILE A 9 -1.814 3.661 10.726 1.00 0.00 C ATOM 154 CD1 ILE A 9 -4.710 3.369 9.716 1.00 0.00 C ATOM 0 H ILE A 9 -4.455 2.269 13.366 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.106 1.249 12.130 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.528 3.938 12.011 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.385 1.677 9.960 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -4.654 1.765 11.166 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.181 4.344 9.960 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.135 4.193 11.392 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.284 2.835 10.252 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.383 2.833 9.047 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -5.288 4.040 10.352 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.000 3.950 9.127 1.00 0.00 H new ATOM 166 N VAL A 10 -1.727 3.698 14.328 1.00 0.00 N ATOM 167 CA VAL A 10 -0.758 4.405 15.176 1.00 0.00 C ATOM 168 C VAL A 10 -0.006 3.425 16.087 1.00 0.00 C ATOM 169 O VAL A 10 1.210 3.522 16.240 1.00 0.00 O ATOM 170 CB VAL A 10 -1.485 5.461 16.027 1.00 0.00 C ATOM 171 CG1 VAL A 10 -0.504 6.100 17.017 1.00 0.00 C ATOM 172 CG2 VAL A 10 -2.044 6.554 15.110 1.00 0.00 C ATOM 0 H VAL A 10 -2.699 3.951 14.504 1.00 0.00 H new ATOM 0 HA VAL A 10 -0.030 4.896 14.531 1.00 0.00 H new ATOM 0 HB VAL A 10 -2.295 4.980 16.575 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.026 6.846 17.616 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.095 5.331 17.672 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.307 6.578 16.468 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.560 7.304 15.710 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.226 7.025 14.565 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.744 6.112 14.402 1.00 0.00 H new ATOM 182 N HIS A 11 -0.737 2.470 16.670 1.00 0.00 N ATOM 183 CA HIS A 11 -0.125 1.462 17.549 1.00 0.00 C ATOM 184 C HIS A 11 0.867 0.589 16.762 1.00 0.00 C ATOM 185 O HIS A 11 1.979 0.315 17.226 1.00 0.00 O ATOM 186 CB HIS A 11 -1.227 0.587 18.169 1.00 0.00 C ATOM 187 CG HIS A 11 -0.624 -0.355 19.176 1.00 0.00 C ATOM 188 ND1 HIS A 11 -0.093 0.088 20.378 1.00 0.00 N ATOM 189 CD2 HIS A 11 -0.452 -1.718 19.171 1.00 0.00 C ATOM 190 CE1 HIS A 11 0.368 -0.989 21.039 1.00 0.00 C ATOM 191 NE2 HIS A 11 0.175 -2.116 20.348 1.00 0.00 N ATOM 0 H HIS A 11 -1.745 2.372 16.552 1.00 0.00 H new ATOM 0 HA HIS A 11 0.423 1.969 18.343 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -1.976 1.216 18.649 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.737 0.022 17.389 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.757 -2.380 18.374 1.00 0.00 H new ATOM 0 HE1 HIS A 11 0.837 -0.948 22.011 1.00 0.00 H new ATOM 0 HE2 HIS A 11 0.432 -3.064 20.624 1.00 0.00 H new ATOM 199 N VAL A 12 0.453 0.160 15.566 1.00 0.00 N ATOM 200 CA VAL A 12 1.307 -0.672 14.707 1.00 0.00 C ATOM 201 C VAL A 12 2.579 0.092 14.309 1.00 0.00 C ATOM 202 O VAL A 12 3.681 -0.445 14.380 1.00 0.00 O ATOM 203 CB VAL A 12 0.529 -1.102 13.452 1.00 0.00 C ATOM 204 CG1 VAL A 12 1.474 -1.775 12.451 1.00 0.00 C ATOM 205 CG2 VAL A 12 -0.566 -2.100 13.847 1.00 0.00 C ATOM 0 H VAL A 12 -0.463 0.373 15.170 1.00 0.00 H new ATOM 0 HA VAL A 12 1.601 -1.562 15.264 1.00 0.00 H new ATOM 0 HB VAL A 12 0.084 -0.219 12.994 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.913 -2.075 11.566 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.258 -1.074 12.163 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.925 -2.655 12.911 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.118 -2.405 12.958 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.111 -2.975 14.310 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.249 -1.630 14.554 1.00 0.00 H new ATOM 215 N GLY A 13 2.421 1.354 13.902 1.00 0.00 N ATOM 216 CA GLY A 13 3.574 2.181 13.513 1.00 0.00 C ATOM 217 C GLY A 13 4.496 2.451 14.704 1.00 0.00 C ATOM 218 O GLY A 13 5.717 2.378 14.587 1.00 0.00 O ATOM 0 H GLY A 13 1.519 1.824 13.832 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.134 1.679 12.724 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.222 3.127 13.101 1.00 0.00 H new ATOM 222 N LYS A 14 3.894 2.760 15.855 1.00 0.00 N ATOM 223 CA LYS A 14 4.652 3.042 17.081 1.00 0.00 C ATOM 224 C LYS A 14 5.450 1.810 17.532 1.00 0.00 C ATOM 225 O LYS A 14 6.598 1.925 17.964 1.00 0.00 O ATOM 226 CB LYS A 14 3.681 3.469 18.192 1.00 0.00 C ATOM 227 CG LYS A 14 4.462 3.889 19.443 1.00 0.00 C ATOM 228 CD LYS A 14 3.479 4.356 20.521 1.00 0.00 C ATOM 229 CE LYS A 14 4.251 4.790 21.768 1.00 0.00 C ATOM 230 NZ LYS A 14 3.283 5.246 22.813 1.00 0.00 N ATOM 0 H LYS A 14 2.882 2.822 15.966 1.00 0.00 H new ATOM 0 HA LYS A 14 5.358 3.847 16.876 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.062 4.296 17.846 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.008 2.646 18.433 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.055 3.053 19.813 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.159 4.691 19.198 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.879 5.185 20.146 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.788 3.551 20.771 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.849 3.961 22.147 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.943 5.595 21.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.804 5.542 23.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.731 6.048 22.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.640 4.465 23.055 1.00 0.00 H new ATOM 244 N THR A 15 4.831 0.633 17.421 1.00 0.00 N ATOM 245 CA THR A 15 5.484 -0.623 17.810 1.00 0.00 C ATOM 246 C THR A 15 6.647 -0.963 16.869 1.00 0.00 C ATOM 247 O THR A 15 7.701 -1.413 17.317 1.00 0.00 O ATOM 248 CB THR A 15 4.456 -1.767 17.821 1.00 0.00 C ATOM 249 OG1 THR A 15 3.464 -1.527 16.834 1.00 0.00 O ATOM 250 CG2 THR A 15 3.791 -1.847 19.195 1.00 0.00 C ATOM 0 H THR A 15 3.881 0.521 17.066 1.00 0.00 H new ATOM 0 HA THR A 15 5.893 -0.497 18.813 1.00 0.00 H new ATOM 0 HB THR A 15 4.964 -2.707 17.606 1.00 0.00 H new ATOM 0 HG1 THR A 15 2.703 -1.062 17.241 1.00 0.00 H new ATOM 0 HG21 THR A 15 3.063 -2.658 19.200 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.549 -2.035 19.956 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.286 -0.905 19.410 1.00 0.00 H new ATOM 258 N ILE A 16 6.453 -0.727 15.568 1.00 0.00 N ATOM 259 CA ILE A 16 7.510 -0.996 14.580 1.00 0.00 C ATOM 260 C ILE A 16 8.723 -0.090 14.832 1.00 0.00 C ATOM 261 O ILE A 16 9.867 -0.549 14.810 1.00 0.00 O ATOM 262 CB ILE A 16 6.975 -0.786 13.153 1.00 0.00 C ATOM 263 CG1 ILE A 16 5.963 -1.892 12.824 1.00 0.00 C ATOM 264 CG2 ILE A 16 8.134 -0.849 12.147 1.00 0.00 C ATOM 265 CD1 ILE A 16 5.165 -1.510 11.572 1.00 0.00 C ATOM 0 H ILE A 16 5.588 -0.356 15.175 1.00 0.00 H new ATOM 0 HA ILE A 16 7.825 -2.034 14.685 1.00 0.00 H new ATOM 0 HB ILE A 16 6.494 0.190 13.090 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.483 -2.836 12.661 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.287 -2.041 13.666 1.00 0.00 H new ATOM 0 HG21 ILE A 16 7.749 -0.700 11.138 1.00 0.00 H new ATOM 0 HG22 ILE A 16 8.859 -0.069 12.378 1.00 0.00 H new ATOM 0 HG23 ILE A 16 8.618 -1.824 12.210 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.448 -2.298 11.343 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.632 -0.576 11.751 1.00 0.00 H new ATOM 0 HD13 ILE A 16 5.846 -1.384 10.731 1.00 0.00 H new ATOM 277 N HIS A 17 8.462 1.198 15.073 1.00 0.00 N ATOM 278 CA HIS A 17 9.537 2.165 15.330 1.00 0.00 C ATOM 279 C HIS A 17 10.298 1.814 16.615 1.00 0.00 C ATOM 280 O HIS A 17 11.525 1.940 16.671 1.00 0.00 O ATOM 281 CB HIS A 17 8.945 3.579 15.442 1.00 0.00 C ATOM 282 CG HIS A 17 8.943 4.229 14.085 1.00 0.00 C ATOM 283 ND1 HIS A 17 7.902 4.052 13.188 1.00 0.00 N ATOM 284 CD2 HIS A 17 9.849 5.044 13.453 1.00 0.00 C ATOM 285 CE1 HIS A 17 8.203 4.746 12.074 1.00 0.00 C ATOM 286 NE2 HIS A 17 9.380 5.369 12.183 1.00 0.00 N ATOM 0 H HIS A 17 7.523 1.595 15.096 1.00 0.00 H new ATOM 0 HA HIS A 17 10.240 2.128 14.498 1.00 0.00 H new ATOM 0 HB2 HIS A 17 7.930 3.530 15.835 1.00 0.00 H new ATOM 0 HB3 HIS A 17 9.530 4.176 16.142 1.00 0.00 H new ATOM 0 HD1 HIS A 17 7.061 3.497 13.343 1.00 0.00 H new ATOM 0 HD2 HIS A 17 10.783 5.382 13.876 1.00 0.00 H new ATOM 0 HE1 HIS A 17 7.571 4.793 11.200 1.00 0.00 H new ATOM 294 N ARG A 18 9.565 1.357 17.635 1.00 0.00 N ATOM 295 CA ARG A 18 10.178 0.968 18.911 1.00 0.00 C ATOM 296 C ARG A 18 11.103 -0.244 18.724 1.00 0.00 C ATOM 297 O ARG A 18 12.199 -0.290 19.279 1.00 0.00 O ATOM 298 CB ARG A 18 9.089 0.629 19.940 1.00 0.00 C ATOM 299 CG ARG A 18 9.616 0.909 21.357 1.00 0.00 C ATOM 300 CD ARG A 18 9.762 -0.402 22.136 1.00 0.00 C ATOM 301 NE ARG A 18 10.972 -1.105 21.698 1.00 0.00 N ATOM 302 CZ ARG A 18 11.340 -2.273 22.216 1.00 0.00 C ATOM 303 NH1 ARG A 18 10.610 -2.836 23.140 1.00 0.00 N ATOM 304 NH2 ARG A 18 12.431 -2.855 21.800 1.00 0.00 N ATOM 0 H ARG A 18 8.551 1.247 17.604 1.00 0.00 H new ATOM 0 HA ARG A 18 10.770 1.809 19.273 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.196 1.224 19.749 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.801 -0.418 19.848 1.00 0.00 H new ATOM 0 HG2 ARG A 18 10.579 1.416 21.301 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.933 1.578 21.881 1.00 0.00 H new ATOM 0 HD2 ARG A 18 9.816 -0.197 23.205 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.886 -1.031 21.976 1.00 0.00 H new ATOM 0 HE ARG A 18 11.551 -0.684 20.971 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.757 -2.380 23.465 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.892 -3.732 23.537 1.00 0.00 H new ATOM 0 HH21 ARG A 18 13.001 -2.414 21.078 1.00 0.00 H new ATOM 0 HH22 ARG A 18 12.714 -3.751 22.197 1.00 0.00 H new ATOM 318 N LEU A 19 10.632 -1.233 17.959 1.00 0.00 N ATOM 319 CA LEU A 19 11.408 -2.458 17.712 1.00 0.00 C ATOM 320 C LEU A 19 12.688 -2.175 16.912 1.00 0.00 C ATOM 321 O LEU A 19 13.753 -2.705 17.224 1.00 0.00 O ATOM 322 CB LEU A 19 10.537 -3.470 16.953 1.00 0.00 C ATOM 323 CG LEU A 19 9.562 -4.149 17.923 1.00 0.00 C ATOM 324 CD1 LEU A 19 8.481 -4.879 17.124 1.00 0.00 C ATOM 325 CD2 LEU A 19 10.317 -5.163 18.787 1.00 0.00 C ATOM 0 H LEU A 19 9.721 -1.213 17.500 1.00 0.00 H new ATOM 0 HA LEU A 19 11.706 -2.866 18.678 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.984 -2.965 16.161 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.168 -4.219 16.474 1.00 0.00 H new ATOM 0 HG LEU A 19 9.105 -3.394 18.563 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.786 -5.363 17.810 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.940 -4.163 16.505 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.945 -5.632 16.487 1.00 0.00 H new ATOM 0 HD21 LEU A 19 9.622 -5.644 19.475 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.774 -5.918 18.147 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.093 -4.650 19.355 1.00 0.00 H new ATOM 337 N VAL A 20 12.564 -1.337 15.883 1.00 0.00 N ATOM 338 CA VAL A 20 13.706 -0.972 15.035 1.00 0.00 C ATOM 339 C VAL A 20 14.718 -0.105 15.799 1.00 0.00 C ATOM 340 O VAL A 20 15.929 -0.307 15.701 1.00 0.00 O ATOM 341 CB VAL A 20 13.203 -0.226 13.788 1.00 0.00 C ATOM 342 CG1 VAL A 20 14.385 0.355 13.003 1.00 0.00 C ATOM 343 CG2 VAL A 20 12.442 -1.201 12.884 1.00 0.00 C ATOM 0 H VAL A 20 11.685 -0.896 15.614 1.00 0.00 H new ATOM 0 HA VAL A 20 14.216 -1.887 14.734 1.00 0.00 H new ATOM 0 HB VAL A 20 12.547 0.584 14.106 1.00 0.00 H new ATOM 0 HG11 VAL A 20 14.014 0.880 12.123 1.00 0.00 H new ATOM 0 HG12 VAL A 20 14.935 1.051 13.636 1.00 0.00 H new ATOM 0 HG13 VAL A 20 15.047 -0.453 12.691 1.00 0.00 H new ATOM 0 HG21 VAL A 20 12.085 -0.674 11.999 1.00 0.00 H new ATOM 0 HG22 VAL A 20 13.107 -2.010 12.580 1.00 0.00 H new ATOM 0 HG23 VAL A 20 11.593 -1.614 13.428 1.00 0.00 H new ATOM 353 N THR A 21 14.201 0.867 16.548 1.00 0.00 N ATOM 354 CA THR A 21 15.040 1.785 17.330 1.00 0.00 C ATOM 355 C THR A 21 15.660 1.092 18.550 1.00 0.00 C ATOM 356 O THR A 21 14.951 0.486 19.351 1.00 0.00 O ATOM 357 CB THR A 21 14.179 2.961 17.811 1.00 0.00 C ATOM 358 OG1 THR A 21 13.368 3.417 16.738 1.00 0.00 O ATOM 359 CG2 THR A 21 15.074 4.107 18.283 1.00 0.00 C ATOM 0 H THR A 21 13.200 1.043 16.633 1.00 0.00 H new ATOM 0 HA THR A 21 15.850 2.131 16.688 1.00 0.00 H new ATOM 0 HB THR A 21 13.552 2.629 18.639 1.00 0.00 H new ATOM 0 HG1 THR A 21 12.447 3.108 16.870 1.00 0.00 H new ATOM 0 HG21 THR A 21 14.454 4.937 18.622 1.00 0.00 H new ATOM 0 HG22 THR A 21 15.702 3.763 19.105 1.00 0.00 H new ATOM 0 HG23 THR A 21 15.705 4.439 17.459 1.00 0.00 H new ATOM 367 N GLY A 22 16.979 1.192 18.699 1.00 0.00 N ATOM 368 CA GLY A 22 17.656 0.567 19.838 1.00 0.00 C ATOM 369 C GLY A 22 19.163 0.794 19.774 1.00 0.00 C ATOM 370 O GLY A 22 19.657 1.455 18.865 1.00 0.00 O ATOM 0 H GLY A 22 17.595 1.691 18.057 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.263 0.977 20.768 1.00 0.00 H new ATOM 0 HA3 GLY A 22 17.446 -0.503 19.847 1.00 0.00 H new HETATM 374 N NH2 A 23 19.929 0.281 20.691 1.00 0.00 N TER 376 NH2 A 23