USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 199 hydrogens (2 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 LYS N :NH3+ 180:sc= 0.107 (180deg=0.107) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 142:sc= -0.0772 (180deg=-0.903) USER MOD Single : A 15 HIS : no HD1:sc= -0.439 X(o=-0.44,f=-0.82!) USER MOD Single : A 16 SER OG : rot -64:sc= 0.191 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -16.239 1.573 4.737 1.00 0.00 N ATOM 2 CA LYS A 1 -15.243 2.514 5.325 1.00 0.00 C ATOM 3 C LYS A 1 -13.825 2.106 4.913 1.00 0.00 C ATOM 4 O LYS A 1 -13.063 2.911 4.415 1.00 0.00 O ATOM 5 CB LYS A 1 -15.417 2.381 6.837 1.00 0.00 C ATOM 6 CG LYS A 1 -15.431 3.773 7.470 1.00 0.00 C ATOM 7 CD LYS A 1 -16.865 4.141 7.857 1.00 0.00 C ATOM 8 CE LYS A 1 -17.679 4.424 6.593 1.00 0.00 C ATOM 9 NZ LYS A 1 -18.782 5.318 7.043 1.00 0.00 N ATOM 0 H1 LYS A 1 -17.197 1.859 5.023 1.00 0.00 H new ATOM 0 H2 LYS A 1 -16.166 1.594 3.700 1.00 0.00 H new ATOM 0 H3 LYS A 1 -16.049 0.609 5.078 1.00 0.00 H new ATOM 0 HA LYS A 1 -15.393 3.539 4.985 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -16.346 1.857 7.063 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -14.606 1.786 7.257 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -14.789 3.791 8.351 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -15.032 4.507 6.770 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -17.321 3.327 8.421 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -16.864 5.017 8.505 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -17.068 4.904 5.828 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -18.068 3.503 6.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -19.387 5.558 6.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -19.350 4.832 7.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -18.381 6.189 7.446 1.00 0.00 H new ATOM 25 N TRP A 2 -13.477 0.861 5.120 1.00 0.00 N ATOM 26 CA TRP A 2 -12.110 0.370 4.752 1.00 0.00 C ATOM 27 C TRP A 2 -11.071 1.461 4.955 1.00 0.00 C ATOM 28 O TRP A 2 -10.118 1.584 4.213 1.00 0.00 O ATOM 29 CB TRP A 2 -12.195 -0.024 3.282 1.00 0.00 C ATOM 30 CG TRP A 2 -12.754 1.110 2.485 1.00 0.00 C ATOM 31 CD1 TRP A 2 -14.070 1.313 2.254 1.00 0.00 C ATOM 32 CD2 TRP A 2 -12.047 2.191 1.806 1.00 0.00 C ATOM 33 NE1 TRP A 2 -14.219 2.451 1.482 1.00 0.00 N ATOM 34 CE2 TRP A 2 -13.003 3.026 1.178 1.00 0.00 C ATOM 35 CE3 TRP A 2 -10.687 2.525 1.675 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -12.623 4.152 0.449 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -10.301 3.659 0.939 1.00 0.00 C ATOM 38 CH2 TRP A 2 -11.268 4.470 0.328 1.00 0.00 C ATOM 0 H TRP A 2 -14.087 0.155 5.532 1.00 0.00 H new ATOM 0 HA TRP A 2 -11.806 -0.470 5.377 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -11.206 -0.289 2.909 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -12.825 -0.906 3.168 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -14.874 0.688 2.614 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -15.119 2.820 1.175 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -9.935 1.907 2.142 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -13.371 4.774 -0.019 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -9.254 3.907 0.844 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -10.965 5.340 -0.236 1.00 0.00 H new ATOM 49 N LYS A 3 -11.255 2.246 5.962 1.00 0.00 N ATOM 50 CA LYS A 3 -10.288 3.344 6.245 1.00 0.00 C ATOM 51 C LYS A 3 -8.986 2.764 6.790 1.00 0.00 C ATOM 52 O LYS A 3 -7.927 3.348 6.669 1.00 0.00 O ATOM 53 CB LYS A 3 -10.979 4.211 7.294 1.00 0.00 C ATOM 54 CG LYS A 3 -11.573 5.446 6.618 1.00 0.00 C ATOM 55 CD LYS A 3 -11.073 6.707 7.322 1.00 0.00 C ATOM 56 CE LYS A 3 -11.526 6.694 8.784 1.00 0.00 C ATOM 57 NZ LYS A 3 -11.432 8.114 9.231 1.00 0.00 N ATOM 0 H LYS A 3 -12.038 2.181 6.613 1.00 0.00 H new ATOM 0 HA LYS A 3 -10.029 3.916 5.354 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -11.764 3.642 7.792 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -10.266 4.510 8.062 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -11.290 5.468 5.566 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -12.662 5.405 6.654 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -9.986 6.758 7.268 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -11.459 7.594 6.819 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -12.545 6.317 8.878 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.890 6.047 9.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -11.727 8.185 10.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -10.450 8.443 9.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -12.053 8.705 8.643 1.00 0.00 H new ATOM 71 N LEU A 4 -9.067 1.618 7.388 1.00 0.00 N ATOM 72 CA LEU A 4 -7.848 0.972 7.953 1.00 0.00 C ATOM 73 C LEU A 4 -7.021 0.333 6.840 1.00 0.00 C ATOM 74 O LEU A 4 -5.896 -0.073 7.040 1.00 0.00 O ATOM 75 CB LEU A 4 -8.375 -0.106 8.899 1.00 0.00 C ATOM 76 CG LEU A 4 -9.222 -1.114 8.114 1.00 0.00 C ATOM 77 CD1 LEU A 4 -8.335 -2.266 7.640 1.00 0.00 C ATOM 78 CD2 LEU A 4 -10.323 -1.662 9.022 1.00 0.00 C ATOM 0 H LEU A 4 -9.931 1.091 7.514 1.00 0.00 H new ATOM 0 HA LEU A 4 -7.203 1.689 8.461 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.543 -0.616 9.384 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -8.973 0.350 9.688 1.00 0.00 H new ATOM 0 HG LEU A 4 -9.669 -0.621 7.251 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -8.937 -2.983 7.082 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -7.546 -1.877 6.997 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.889 -2.761 8.503 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -10.928 -2.379 8.468 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -9.872 -2.156 9.883 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -10.955 -0.842 9.364 1.00 0.00 H new ATOM 90 N PHE A 5 -7.581 0.235 5.675 1.00 0.00 N ATOM 91 CA PHE A 5 -6.848 -0.392 4.539 1.00 0.00 C ATOM 92 C PHE A 5 -5.951 0.630 3.846 1.00 0.00 C ATOM 93 O PHE A 5 -5.060 0.290 3.093 1.00 0.00 O ATOM 94 CB PHE A 5 -7.947 -0.854 3.594 1.00 0.00 C ATOM 95 CG PHE A 5 -8.016 -2.359 3.604 1.00 0.00 C ATOM 96 CD1 PHE A 5 -7.023 -3.108 2.963 1.00 0.00 C ATOM 97 CD2 PHE A 5 -9.071 -3.008 4.258 1.00 0.00 C ATOM 98 CE1 PHE A 5 -7.083 -4.506 2.975 1.00 0.00 C ATOM 99 CE2 PHE A 5 -9.133 -4.406 4.269 1.00 0.00 C ATOM 100 CZ PHE A 5 -8.138 -5.156 3.627 1.00 0.00 C ATOM 0 H PHE A 5 -8.521 0.563 5.454 1.00 0.00 H new ATOM 0 HA PHE A 5 -6.200 -1.206 4.863 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -8.905 -0.433 3.899 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -7.748 -0.495 2.584 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -6.210 -2.607 2.459 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -9.837 -2.430 4.754 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.316 -5.084 2.481 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -9.947 -4.907 4.772 1.00 0.00 H new ATOM 0 HZ PHE A 5 -8.185 -6.235 3.635 1.00 0.00 H new ATOM 110 N LYS A 6 -6.195 1.877 4.092 1.00 0.00 N ATOM 111 CA LYS A 6 -5.378 2.952 3.449 1.00 0.00 C ATOM 112 C LYS A 6 -3.888 2.803 3.780 1.00 0.00 C ATOM 113 O LYS A 6 -3.054 3.487 3.219 1.00 0.00 O ATOM 114 CB LYS A 6 -5.922 4.266 4.013 1.00 0.00 C ATOM 115 CG LYS A 6 -5.464 4.429 5.464 1.00 0.00 C ATOM 116 CD LYS A 6 -4.474 5.592 5.558 1.00 0.00 C ATOM 117 CE LYS A 6 -4.405 6.083 7.006 1.00 0.00 C ATOM 118 NZ LYS A 6 -4.906 7.485 6.963 1.00 0.00 N ATOM 0 H LYS A 6 -6.930 2.210 4.715 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.453 2.906 2.363 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.569 5.105 3.413 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.011 4.273 3.962 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.323 4.615 6.109 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.996 3.509 5.814 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.487 5.272 5.223 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.786 6.404 4.901 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.018 5.465 7.662 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.385 6.040 7.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.888 7.889 7.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.299 8.052 6.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.881 7.494 6.601 1.00 0.00 H new ATOM 132 N LYS A 7 -3.536 1.923 4.675 1.00 0.00 N ATOM 133 CA LYS A 7 -2.091 1.754 5.013 1.00 0.00 C ATOM 134 C LYS A 7 -1.853 0.427 5.738 1.00 0.00 C ATOM 135 O LYS A 7 -0.961 0.309 6.554 1.00 0.00 O ATOM 136 CB LYS A 7 -1.761 2.933 5.932 1.00 0.00 C ATOM 137 CG LYS A 7 -0.490 3.627 5.435 1.00 0.00 C ATOM 138 CD LYS A 7 -0.567 5.125 5.747 1.00 0.00 C ATOM 139 CE LYS A 7 -0.192 5.929 4.499 1.00 0.00 C ATOM 140 NZ LYS A 7 0.974 6.761 4.913 1.00 0.00 N ATOM 0 H LYS A 7 -4.179 1.317 5.185 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.464 1.737 4.122 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.591 3.639 5.948 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.621 2.583 6.955 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.386 3.190 5.914 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.376 3.474 4.362 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.574 5.388 6.072 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.108 5.371 6.567 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.067 5.272 3.669 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.023 6.551 4.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.289 7.341 4.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.696 7.381 5.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.751 6.142 5.219 1.00 0.00 H new ATOM 154 N ILE A 8 -2.642 -0.575 5.456 1.00 0.00 N ATOM 155 CA ILE A 8 -2.442 -1.884 6.146 1.00 0.00 C ATOM 156 C ILE A 8 -1.397 -2.742 5.411 1.00 0.00 C ATOM 157 O ILE A 8 -0.450 -3.218 6.006 1.00 0.00 O ATOM 158 CB ILE A 8 -3.836 -2.551 6.158 1.00 0.00 C ATOM 159 CG1 ILE A 8 -4.252 -2.808 7.609 1.00 0.00 C ATOM 160 CG2 ILE A 8 -3.825 -3.889 5.401 1.00 0.00 C ATOM 161 CD1 ILE A 8 -4.240 -1.489 8.381 1.00 0.00 C ATOM 0 H ILE A 8 -3.409 -0.546 4.785 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.055 -1.762 7.157 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.540 -1.881 5.664 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -5.247 -3.252 7.641 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.570 -3.520 8.074 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.821 -4.331 5.429 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.533 -3.718 4.365 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.114 -4.567 5.872 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -4.536 -1.670 9.414 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.236 -1.064 8.360 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.939 -0.791 7.920 1.00 0.00 H new ATOM 173 N GLY A 9 -1.569 -2.965 4.134 1.00 0.00 N ATOM 174 CA GLY A 9 -0.592 -3.818 3.394 1.00 0.00 C ATOM 175 C GLY A 9 0.026 -3.042 2.231 1.00 0.00 C ATOM 176 O GLY A 9 0.870 -3.551 1.518 1.00 0.00 O ATOM 0 H GLY A 9 -2.338 -2.596 3.575 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.193 -4.154 4.072 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.092 -4.711 3.018 1.00 0.00 H new ATOM 180 N ILE A 10 -0.368 -1.817 2.032 1.00 0.00 N ATOM 181 CA ILE A 10 0.221 -1.032 0.915 1.00 0.00 C ATOM 182 C ILE A 10 1.357 -0.158 1.433 1.00 0.00 C ATOM 183 O ILE A 10 2.373 0.012 0.790 1.00 0.00 O ATOM 184 CB ILE A 10 -0.910 -0.173 0.348 1.00 0.00 C ATOM 185 CG1 ILE A 10 -1.850 0.307 1.458 1.00 0.00 C ATOM 186 CG2 ILE A 10 -1.707 -0.993 -0.666 1.00 0.00 C ATOM 187 CD1 ILE A 10 -2.779 1.389 0.905 1.00 0.00 C ATOM 0 H ILE A 10 -1.068 -1.328 2.590 1.00 0.00 H new ATOM 0 HA ILE A 10 0.638 -1.681 0.145 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.470 0.701 -0.133 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.435 -0.529 1.841 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.272 0.701 2.294 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.514 -0.384 -1.072 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.049 -1.310 -1.475 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.127 -1.871 -0.175 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.449 1.732 1.694 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.185 2.228 0.543 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.366 0.979 0.083 1.00 0.00 H new ATOM 199 N GLY A 11 1.195 0.379 2.599 1.00 0.00 N ATOM 200 CA GLY A 11 2.274 1.229 3.183 1.00 0.00 C ATOM 201 C GLY A 11 3.583 0.456 3.120 1.00 0.00 C ATOM 202 O GLY A 11 4.619 0.975 2.755 1.00 0.00 O ATOM 0 H GLY A 11 0.364 0.271 3.180 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.360 2.165 2.631 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.036 1.488 4.215 1.00 0.00 H new ATOM 206 N LYS A 12 3.522 -0.791 3.459 1.00 0.00 N ATOM 207 CA LYS A 12 4.736 -1.653 3.417 1.00 0.00 C ATOM 208 C LYS A 12 5.151 -1.869 1.962 1.00 0.00 C ATOM 209 O LYS A 12 6.267 -2.248 1.666 1.00 0.00 O ATOM 210 CB LYS A 12 4.295 -2.971 4.068 1.00 0.00 C ATOM 211 CG LYS A 12 5.178 -4.125 3.582 1.00 0.00 C ATOM 212 CD LYS A 12 4.883 -5.376 4.413 1.00 0.00 C ATOM 213 CE LYS A 12 4.164 -6.410 3.543 1.00 0.00 C ATOM 214 NZ LYS A 12 5.168 -6.829 2.526 1.00 0.00 N ATOM 0 H LYS A 12 2.672 -1.263 3.769 1.00 0.00 H new ATOM 0 HA LYS A 12 5.593 -1.219 3.932 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.358 -2.888 5.153 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.252 -3.174 3.824 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.989 -4.323 2.527 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.230 -3.855 3.672 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.811 -5.795 4.801 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.266 -5.117 5.273 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.827 -7.259 4.138 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.280 -5.981 3.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.073 -7.849 2.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.008 -6.304 1.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.125 -6.628 2.880 1.00 0.00 H new ATOM 228 N PHE A 13 4.250 -1.625 1.059 1.00 0.00 N ATOM 229 CA PHE A 13 4.563 -1.805 -0.384 1.00 0.00 C ATOM 230 C PHE A 13 5.607 -0.790 -0.820 1.00 0.00 C ATOM 231 O PHE A 13 6.576 -1.112 -1.481 1.00 0.00 O ATOM 232 CB PHE A 13 3.238 -1.568 -1.110 1.00 0.00 C ATOM 233 CG PHE A 13 3.101 -2.556 -2.240 1.00 0.00 C ATOM 234 CD1 PHE A 13 4.200 -2.831 -3.061 1.00 0.00 C ATOM 235 CD2 PHE A 13 1.880 -3.199 -2.466 1.00 0.00 C ATOM 236 CE1 PHE A 13 4.078 -3.750 -4.109 1.00 0.00 C ATOM 237 CE2 PHE A 13 1.758 -4.120 -3.513 1.00 0.00 C ATOM 238 CZ PHE A 13 2.857 -4.396 -4.335 1.00 0.00 C ATOM 0 H PHE A 13 3.302 -1.306 1.258 1.00 0.00 H new ATOM 0 HA PHE A 13 4.971 -2.792 -0.602 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.406 -1.677 -0.415 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.200 -0.550 -1.496 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.143 -2.334 -2.886 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.031 -2.985 -1.833 1.00 0.00 H new ATOM 0 HE1 PHE A 13 4.926 -3.961 -4.744 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.816 -4.618 -3.687 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.763 -5.107 -5.143 1.00 0.00 H new ATOM 248 N LEU A 14 5.416 0.433 -0.451 1.00 0.00 N ATOM 249 CA LEU A 14 6.396 1.483 -0.837 1.00 0.00 C ATOM 250 C LEU A 14 7.631 1.401 0.055 1.00 0.00 C ATOM 251 O LEU A 14 8.650 2.001 -0.227 1.00 0.00 O ATOM 252 CB LEU A 14 5.668 2.816 -0.650 1.00 0.00 C ATOM 253 CG LEU A 14 5.994 3.747 -1.823 1.00 0.00 C ATOM 254 CD1 LEU A 14 5.737 3.017 -3.143 1.00 0.00 C ATOM 255 CD2 LEU A 14 5.105 4.993 -1.748 1.00 0.00 C ATOM 0 H LEU A 14 4.624 0.759 0.103 1.00 0.00 H new ATOM 0 HA LEU A 14 6.742 1.365 -1.864 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.592 2.650 -0.592 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.970 3.278 0.290 1.00 0.00 H new ATOM 0 HG LEU A 14 7.042 4.043 -1.770 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.969 3.680 -3.977 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.369 2.131 -3.198 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.690 2.720 -3.197 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.336 5.656 -2.582 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.057 4.696 -1.800 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.288 5.515 -0.809 1.00 0.00 H new ATOM 267 N HIS A 15 7.562 0.648 1.116 1.00 0.00 N ATOM 268 CA HIS A 15 8.751 0.521 2.006 1.00 0.00 C ATOM 269 C HIS A 15 9.931 0.009 1.189 1.00 0.00 C ATOM 270 O HIS A 15 11.079 0.163 1.559 1.00 0.00 O ATOM 271 CB HIS A 15 8.358 -0.491 3.086 1.00 0.00 C ATOM 272 CG HIS A 15 8.418 0.174 4.436 1.00 0.00 C ATOM 273 ND1 HIS A 15 9.295 1.212 4.707 1.00 0.00 N ATOM 274 CD2 HIS A 15 7.715 -0.036 5.597 1.00 0.00 C ATOM 275 CE1 HIS A 15 9.100 1.586 5.983 1.00 0.00 C ATOM 276 NE2 HIS A 15 8.147 0.857 6.573 1.00 0.00 N ATOM 0 H HIS A 15 6.740 0.118 1.405 1.00 0.00 H new ATOM 0 HA HIS A 15 9.043 1.472 2.452 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.353 -0.869 2.898 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.031 -1.348 3.060 1.00 0.00 H new ATOM 0 HD2 HIS A 15 6.944 -0.781 5.732 1.00 0.00 H new ATOM 0 HE1 HIS A 15 9.646 2.379 6.472 1.00 0.00 H new ATOM 0 HE2 HIS A 15 7.809 0.938 7.532 1.00 0.00 H new ATOM 284 N SER A 16 9.649 -0.586 0.069 1.00 0.00 N ATOM 285 CA SER A 16 10.742 -1.100 -0.799 1.00 0.00 C ATOM 286 C SER A 16 11.427 0.070 -1.491 1.00 0.00 C ATOM 287 O SER A 16 12.605 0.039 -1.789 1.00 0.00 O ATOM 288 CB SER A 16 10.048 -1.997 -1.824 1.00 0.00 C ATOM 289 OG SER A 16 11.027 -2.595 -2.665 1.00 0.00 O ATOM 0 H SER A 16 8.705 -0.740 -0.286 1.00 0.00 H new ATOM 0 HA SER A 16 11.504 -1.644 -0.241 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.468 -2.768 -1.316 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.348 -1.413 -2.421 1.00 0.00 H new ATOM 0 HG SER A 16 11.488 -1.898 -3.178 1.00 0.00 H new ATOM 295 N ALA A 17 10.687 1.107 -1.739 1.00 0.00 N ATOM 296 CA ALA A 17 11.266 2.304 -2.411 1.00 0.00 C ATOM 297 C ALA A 17 12.473 2.810 -1.629 1.00 0.00 C ATOM 298 O ALA A 17 13.361 3.437 -2.170 1.00 0.00 O ATOM 299 CB ALA A 17 10.146 3.344 -2.401 1.00 0.00 C ATOM 0 H ALA A 17 9.697 1.181 -1.505 1.00 0.00 H new ATOM 0 HA ALA A 17 11.610 2.086 -3.422 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.495 4.259 -2.880 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.284 2.956 -2.944 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.859 3.560 -1.372 1.00 0.00 H new ATOM 305 N LYS A 18 12.513 2.533 -0.363 1.00 0.00 N ATOM 306 CA LYS A 18 13.669 2.990 0.459 1.00 0.00 C ATOM 307 C LYS A 18 14.874 2.091 0.186 1.00 0.00 C ATOM 308 O LYS A 18 16.006 2.442 0.452 1.00 0.00 O ATOM 309 CB LYS A 18 13.201 2.877 1.915 1.00 0.00 C ATOM 310 CG LYS A 18 13.345 1.433 2.401 1.00 0.00 C ATOM 311 CD LYS A 18 14.709 1.262 3.071 1.00 0.00 C ATOM 312 CE LYS A 18 14.914 -0.205 3.455 1.00 0.00 C ATOM 313 NZ LYS A 18 16.261 -0.243 4.091 1.00 0.00 N ATOM 0 H LYS A 18 11.798 2.010 0.143 1.00 0.00 H new ATOM 0 HA LYS A 18 13.977 4.010 0.228 1.00 0.00 H new ATOM 0 HB2 LYS A 18 13.789 3.542 2.547 1.00 0.00 H new ATOM 0 HB3 LYS A 18 12.162 3.195 1.997 1.00 0.00 H new ATOM 0 HG2 LYS A 18 12.548 1.192 3.105 1.00 0.00 H new ATOM 0 HG3 LYS A 18 13.249 0.743 1.563 1.00 0.00 H new ATOM 0 HD2 LYS A 18 15.500 1.585 2.395 1.00 0.00 H new ATOM 0 HD3 LYS A 18 14.771 1.892 3.958 1.00 0.00 H new ATOM 0 HE2 LYS A 18 14.141 -0.546 4.143 1.00 0.00 H new ATOM 0 HE3 LYS A 18 14.870 -0.854 2.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 16.479 -1.217 4.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 16.976 0.082 3.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 16.269 0.379 4.924 1.00 0.00 H new ATOM 327 N LYS A 19 14.626 0.938 -0.363 1.00 0.00 N ATOM 328 CA LYS A 19 15.736 0.000 -0.687 1.00 0.00 C ATOM 329 C LYS A 19 16.526 0.533 -1.878 1.00 0.00 C ATOM 330 O LYS A 19 17.643 0.132 -2.136 1.00 0.00 O ATOM 331 CB LYS A 19 15.045 -1.311 -1.051 1.00 0.00 C ATOM 332 CG LYS A 19 16.098 -2.364 -1.385 1.00 0.00 C ATOM 333 CD LYS A 19 15.661 -3.718 -0.822 1.00 0.00 C ATOM 334 CE LYS A 19 14.613 -4.338 -1.748 1.00 0.00 C ATOM 335 NZ LYS A 19 15.361 -5.320 -2.582 1.00 0.00 N ATOM 0 H LYS A 19 13.694 0.601 -0.604 1.00 0.00 H new ATOM 0 HA LYS A 19 16.437 -0.124 0.139 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.426 -1.651 -0.221 1.00 0.00 H new ATOM 0 HB3 LYS A 19 14.382 -1.161 -1.903 1.00 0.00 H new ATOM 0 HG2 LYS A 19 16.230 -2.432 -2.465 1.00 0.00 H new ATOM 0 HG3 LYS A 19 17.061 -2.077 -0.964 1.00 0.00 H new ATOM 0 HD2 LYS A 19 16.521 -4.382 -0.732 1.00 0.00 H new ATOM 0 HD3 LYS A 19 15.249 -3.592 0.179 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.823 -4.827 -1.177 1.00 0.00 H new ATOM 0 HE3 LYS A 19 14.136 -3.578 -2.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 14.706 -5.785 -3.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 16.102 -4.826 -3.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 15.799 -6.036 -1.967 1.00 0.00 H new ATOM 349 N PHE A 20 15.940 1.435 -2.601 1.00 0.00 N ATOM 350 CA PHE A 20 16.621 2.016 -3.789 1.00 0.00 C ATOM 351 C PHE A 20 17.078 3.444 -3.486 1.00 0.00 C ATOM 352 O PHE A 20 18.100 3.889 -3.972 1.00 0.00 O ATOM 353 CB PHE A 20 15.549 2.010 -4.877 1.00 0.00 C ATOM 354 CG PHE A 20 14.901 0.646 -4.931 1.00 0.00 C ATOM 355 CD1 PHE A 20 15.682 -0.488 -5.187 1.00 0.00 C ATOM 356 CD2 PHE A 20 13.523 0.516 -4.731 1.00 0.00 C ATOM 357 CE1 PHE A 20 15.085 -1.753 -5.243 1.00 0.00 C ATOM 358 CE2 PHE A 20 12.924 -0.750 -4.786 1.00 0.00 C ATOM 359 CZ PHE A 20 13.704 -1.884 -5.044 1.00 0.00 C ATOM 0 H PHE A 20 15.006 1.802 -2.420 1.00 0.00 H new ATOM 0 HA PHE A 20 17.511 1.459 -4.083 1.00 0.00 H new ATOM 0 HB2 PHE A 20 14.799 2.774 -4.669 1.00 0.00 H new ATOM 0 HB3 PHE A 20 15.993 2.253 -5.842 1.00 0.00 H new ATOM 0 HD1 PHE A 20 16.746 -0.386 -5.341 1.00 0.00 H new ATOM 0 HD2 PHE A 20 12.921 1.391 -4.534 1.00 0.00 H new ATOM 0 HE1 PHE A 20 15.688 -2.627 -5.439 1.00 0.00 H new ATOM 0 HE2 PHE A 20 11.860 -0.851 -4.629 1.00 0.00 H new ATOM 0 HZ PHE A 20 13.242 -2.859 -5.090 1.00 0.00 H new HETATM 369 N NH2 A 21 16.358 4.186 -2.693 1.00 0.00 N TER 372 NH2 A 21