USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 241 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 : X 1 LYS N :NH3+ -167:sc= -0.0441 (180deg=-0.294) USER MOD Single : X 1 LYS NZ :NH3+ 168:sc= -0.0257 (180deg=-0.191) USER MOD Single : X 2 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.117) USER MOD Single : X 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 9 LYS NZ :NH3+ -165:sc= -0.0153 (180deg=-0.255) USER MOD Single : X 15 LYS NZ :NH3+ -157:sc= -0.256 (180deg=-0.947) USER MOD Single : X 20 LYS NZ :NH3+ -144:sc= -1.44! (180deg=-3.13!) USER MOD Single : X 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS X 1 -2.859 14.894 14.802 1.00 0.00 N ATOM 2 CA LYS X 1 -4.236 14.358 14.692 1.00 0.00 C ATOM 3 C LYS X 1 -4.859 14.727 13.349 1.00 0.00 C ATOM 4 O LYS X 1 -5.653 13.965 12.794 1.00 0.00 O ATOM 5 CB LYS X 1 -5.124 14.909 15.810 1.00 0.00 C ATOM 6 CG LYS X 1 -4.644 14.583 17.214 1.00 0.00 C ATOM 7 CD LYS X 1 -5.588 15.164 18.255 1.00 0.00 C ATOM 8 CE LYS X 1 -5.118 14.892 19.675 1.00 0.00 C ATOM 9 NZ LYS X 1 -3.807 15.529 19.957 1.00 0.00 N ATOM 0 H1 LYS X 1 -2.379 14.454 15.613 1.00 0.00 H new ATOM 0 H2 LYS X 1 -2.333 14.681 13.931 1.00 0.00 H new ATOM 0 H3 LYS X 1 -2.897 15.924 14.940 1.00 0.00 H new ATOM 0 HA LYS X 1 -4.169 13.273 14.777 1.00 0.00 H new ATOM 0 HB2 LYS X 1 -5.190 15.992 15.704 1.00 0.00 H new ATOM 0 HB3 LYS X 1 -6.132 14.515 15.684 1.00 0.00 H new ATOM 0 HG2 LYS X 1 -4.578 13.502 17.339 1.00 0.00 H new ATOM 0 HG3 LYS X 1 -3.641 14.983 17.362 1.00 0.00 H new ATOM 0 HD2 LYS X 1 -5.675 16.240 18.103 1.00 0.00 H new ATOM 0 HD3 LYS X 1 -6.583 14.741 18.117 1.00 0.00 H new ATOM 0 HE2 LYS X 1 -5.861 15.264 20.381 1.00 0.00 H new ATOM 0 HE3 LYS X 1 -5.040 13.816 19.831 1.00 0.00 H new ATOM 0 HZ1 LYS X 1 -3.617 15.496 20.979 1.00 0.00 H new ATOM 0 HZ2 LYS X 1 -3.057 15.019 19.449 1.00 0.00 H new ATOM 0 HZ3 LYS X 1 -3.827 16.520 19.641 1.00 0.00 H new ATOM 25 N LYS X 2 -4.499 15.895 12.833 1.00 0.00 N ATOM 26 CA LYS X 2 -5.080 16.402 11.600 1.00 0.00 C ATOM 27 C LYS X 2 -4.271 15.943 10.391 1.00 0.00 C ATOM 28 O LYS X 2 -3.352 16.632 9.946 1.00 0.00 O ATOM 29 CB LYS X 2 -5.136 17.932 11.643 1.00 0.00 C ATOM 30 CG LYS X 2 -5.942 18.553 10.513 1.00 0.00 C ATOM 31 CD LYS X 2 -5.836 20.070 10.530 1.00 0.00 C ATOM 32 CE LYS X 2 -6.785 20.707 9.524 1.00 0.00 C ATOM 33 NZ LYS X 2 -6.548 20.216 8.141 1.00 0.00 N ATOM 0 H LYS X 2 -3.803 16.511 13.253 1.00 0.00 H new ATOM 0 HA LYS X 2 -6.091 16.006 11.506 1.00 0.00 H new ATOM 0 HB2 LYS X 2 -5.565 18.243 12.595 1.00 0.00 H new ATOM 0 HB3 LYS X 2 -4.119 18.324 11.608 1.00 0.00 H new ATOM 0 HG2 LYS X 2 -5.585 18.172 9.556 1.00 0.00 H new ATOM 0 HG3 LYS X 2 -6.987 18.258 10.604 1.00 0.00 H new ATOM 0 HD2 LYS X 2 -6.062 20.440 11.530 1.00 0.00 H new ATOM 0 HD3 LYS X 2 -4.812 20.367 10.304 1.00 0.00 H new ATOM 0 HE2 LYS X 2 -7.814 20.494 9.812 1.00 0.00 H new ATOM 0 HE3 LYS X 2 -6.665 21.790 9.549 1.00 0.00 H new ATOM 0 HZ1 LYS X 2 -7.119 20.771 7.473 1.00 0.00 H new ATOM 0 HZ2 LYS X 2 -5.541 20.319 7.904 1.00 0.00 H new ATOM 0 HZ3 LYS X 2 -6.818 19.214 8.077 1.00 0.00 H new ATOM 47 N LEU X 3 -4.604 14.772 9.871 1.00 0.00 N ATOM 48 CA LEU X 3 -3.974 14.274 8.658 1.00 0.00 C ATOM 49 C LEU X 3 -5.019 13.667 7.727 1.00 0.00 C ATOM 50 O LEU X 3 -5.431 12.518 7.888 1.00 0.00 O ATOM 51 CB LEU X 3 -2.854 13.257 8.961 1.00 0.00 C ATOM 52 CG LEU X 3 -3.267 11.972 9.698 1.00 0.00 C ATOM 53 CD1 LEU X 3 -2.233 10.883 9.473 1.00 0.00 C ATOM 54 CD2 LEU X 3 -3.433 12.218 11.190 1.00 0.00 C ATOM 0 H LEU X 3 -5.306 14.149 10.270 1.00 0.00 H new ATOM 0 HA LEU X 3 -3.508 15.124 8.159 1.00 0.00 H new ATOM 0 HB2 LEU X 3 -2.388 12.973 8.017 1.00 0.00 H new ATOM 0 HB3 LEU X 3 -2.090 13.759 9.555 1.00 0.00 H new ATOM 0 HG LEU X 3 -4.227 11.652 9.294 1.00 0.00 H new ATOM 0 HD11 LEU X 3 -2.537 9.978 10.000 1.00 0.00 H new ATOM 0 HD12 LEU X 3 -2.153 10.672 8.407 1.00 0.00 H new ATOM 0 HD13 LEU X 3 -1.266 11.216 9.851 1.00 0.00 H new ATOM 0 HD21 LEU X 3 -3.725 11.290 11.681 1.00 0.00 H new ATOM 0 HD22 LEU X 3 -2.489 12.569 11.608 1.00 0.00 H new ATOM 0 HD23 LEU X 3 -4.204 12.972 11.351 1.00 0.00 H new ATOM 66 N LYS X 4 -5.464 14.456 6.765 1.00 0.00 N ATOM 67 CA LYS X 4 -6.428 13.993 5.783 1.00 0.00 C ATOM 68 C LYS X 4 -5.960 14.383 4.385 1.00 0.00 C ATOM 69 O LYS X 4 -6.672 15.046 3.627 1.00 0.00 O ATOM 70 CB LYS X 4 -7.820 14.561 6.087 1.00 0.00 C ATOM 71 CG LYS X 4 -8.936 13.916 5.273 1.00 0.00 C ATOM 72 CD LYS X 4 -10.307 14.366 5.748 1.00 0.00 C ATOM 73 CE LYS X 4 -10.582 13.908 7.170 1.00 0.00 C ATOM 74 NZ LYS X 4 -11.949 14.276 7.619 1.00 0.00 N ATOM 0 H LYS X 4 -5.171 15.425 6.643 1.00 0.00 H new ATOM 0 HA LYS X 4 -6.501 12.907 5.832 1.00 0.00 H new ATOM 0 HB2 LYS X 4 -8.033 14.429 7.148 1.00 0.00 H new ATOM 0 HB3 LYS X 4 -7.815 15.634 5.894 1.00 0.00 H new ATOM 0 HG2 LYS X 4 -8.813 14.171 4.220 1.00 0.00 H new ATOM 0 HG3 LYS X 4 -8.862 12.831 5.349 1.00 0.00 H new ATOM 0 HD2 LYS X 4 -10.373 15.453 5.696 1.00 0.00 H new ATOM 0 HD3 LYS X 4 -11.073 13.968 5.082 1.00 0.00 H new ATOM 0 HE2 LYS X 4 -10.459 12.827 7.233 1.00 0.00 H new ATOM 0 HE3 LYS X 4 -9.848 14.352 7.842 1.00 0.00 H new ATOM 0 HZ1 LYS X 4 -12.095 13.945 8.594 1.00 0.00 H new ATOM 0 HZ2 LYS X 4 -12.059 15.310 7.584 1.00 0.00 H new ATOM 0 HZ3 LYS X 4 -12.651 13.832 6.994 1.00 0.00 H new ATOM 88 N LEU X 5 -4.741 13.980 4.068 1.00 0.00 N ATOM 89 CA LEU X 5 -4.152 14.228 2.760 1.00 0.00 C ATOM 90 C LEU X 5 -3.139 13.135 2.442 1.00 0.00 C ATOM 91 O LEU X 5 -1.950 13.269 2.735 1.00 0.00 O ATOM 92 CB LEU X 5 -3.482 15.607 2.721 1.00 0.00 C ATOM 93 CG LEU X 5 -2.907 16.016 1.360 1.00 0.00 C ATOM 94 CD1 LEU X 5 -4.006 16.071 0.309 1.00 0.00 C ATOM 95 CD2 LEU X 5 -2.195 17.358 1.464 1.00 0.00 C ATOM 0 H LEU X 5 -4.131 13.472 4.709 1.00 0.00 H new ATOM 0 HA LEU X 5 -4.941 14.215 2.008 1.00 0.00 H new ATOM 0 HB2 LEU X 5 -4.211 16.356 3.029 1.00 0.00 H new ATOM 0 HB3 LEU X 5 -2.678 15.623 3.457 1.00 0.00 H new ATOM 0 HG LEU X 5 -2.180 15.264 1.053 1.00 0.00 H new ATOM 0 HD11 LEU X 5 -3.578 16.363 -0.650 1.00 0.00 H new ATOM 0 HD12 LEU X 5 -4.470 15.089 0.216 1.00 0.00 H new ATOM 0 HD13 LEU X 5 -4.759 16.801 0.608 1.00 0.00 H new ATOM 0 HD21 LEU X 5 -1.793 17.633 0.489 1.00 0.00 H new ATOM 0 HD22 LEU X 5 -2.901 18.120 1.793 1.00 0.00 H new ATOM 0 HD23 LEU X 5 -1.380 17.283 2.184 1.00 0.00 H new ATOM 107 N ALA X 6 -3.622 12.046 1.863 1.00 0.00 N ATOM 108 CA ALA X 6 -2.777 10.903 1.557 1.00 0.00 C ATOM 109 C ALA X 6 -2.249 10.979 0.130 1.00 0.00 C ATOM 110 O ALA X 6 -1.272 10.325 -0.218 1.00 0.00 O ATOM 111 CB ALA X 6 -3.543 9.606 1.768 1.00 0.00 C ATOM 0 H ALA X 6 -4.599 11.930 1.595 1.00 0.00 H new ATOM 0 HA ALA X 6 -1.924 10.922 2.236 1.00 0.00 H new ATOM 0 HB1 ALA X 6 -2.897 8.760 1.535 1.00 0.00 H new ATOM 0 HB2 ALA X 6 -3.867 9.540 2.807 1.00 0.00 H new ATOM 0 HB3 ALA X 6 -4.415 9.588 1.114 1.00 0.00 H new ATOM 117 N LEU X 7 -2.887 11.799 -0.691 1.00 0.00 N ATOM 118 CA LEU X 7 -2.487 11.947 -2.087 1.00 0.00 C ATOM 119 C LEU X 7 -1.352 12.956 -2.219 1.00 0.00 C ATOM 120 O LEU X 7 -1.414 13.868 -3.046 1.00 0.00 O ATOM 121 CB LEU X 7 -3.680 12.397 -2.934 1.00 0.00 C ATOM 122 CG LEU X 7 -4.890 11.464 -2.913 1.00 0.00 C ATOM 123 CD1 LEU X 7 -6.023 12.051 -3.741 1.00 0.00 C ATOM 124 CD2 LEU X 7 -4.512 10.082 -3.425 1.00 0.00 C ATOM 0 H LEU X 7 -3.684 12.373 -0.417 1.00 0.00 H new ATOM 0 HA LEU X 7 -2.137 10.979 -2.446 1.00 0.00 H new ATOM 0 HB2 LEU X 7 -3.996 13.382 -2.591 1.00 0.00 H new ATOM 0 HB3 LEU X 7 -3.348 12.511 -3.966 1.00 0.00 H new ATOM 0 HG LEU X 7 -5.230 11.362 -1.882 1.00 0.00 H new ATOM 0 HD11 LEU X 7 -6.879 11.376 -3.717 1.00 0.00 H new ATOM 0 HD12 LEU X 7 -6.312 13.018 -3.329 1.00 0.00 H new ATOM 0 HD13 LEU X 7 -5.691 12.180 -4.771 1.00 0.00 H new ATOM 0 HD21 LEU X 7 -5.388 9.433 -3.402 1.00 0.00 H new ATOM 0 HD22 LEU X 7 -4.146 10.161 -4.449 1.00 0.00 H new ATOM 0 HD23 LEU X 7 -3.731 9.660 -2.792 1.00 0.00 H new ATOM 136 N ALA X 8 -0.314 12.784 -1.403 1.00 0.00 N ATOM 137 CA ALA X 8 0.813 13.714 -1.383 1.00 0.00 C ATOM 138 C ALA X 8 1.971 13.176 -0.547 1.00 0.00 C ATOM 139 O ALA X 8 3.111 13.131 -1.004 1.00 0.00 O ATOM 140 CB ALA X 8 0.374 15.070 -0.840 1.00 0.00 C ATOM 0 H ALA X 8 -0.230 12.008 -0.746 1.00 0.00 H new ATOM 0 HA ALA X 8 1.160 13.829 -2.410 1.00 0.00 H new ATOM 0 HB1 ALA X 8 1.225 15.751 -0.832 1.00 0.00 H new ATOM 0 HB2 ALA X 8 -0.412 15.479 -1.475 1.00 0.00 H new ATOM 0 HB3 ALA X 8 -0.005 14.950 0.175 1.00 0.00 H new ATOM 146 N LYS X 9 1.663 12.756 0.677 1.00 0.00 N ATOM 147 CA LYS X 9 2.688 12.353 1.646 1.00 0.00 C ATOM 148 C LYS X 9 3.539 11.168 1.160 1.00 0.00 C ATOM 149 O LYS X 9 4.764 11.261 1.167 1.00 0.00 O ATOM 150 CB LYS X 9 2.045 12.058 3.004 1.00 0.00 C ATOM 151 CG LYS X 9 1.361 13.274 3.605 1.00 0.00 C ATOM 152 CD LYS X 9 0.707 12.967 4.940 1.00 0.00 C ATOM 153 CE LYS X 9 0.035 14.205 5.516 1.00 0.00 C ATOM 154 NZ LYS X 9 1.014 15.288 5.796 1.00 0.00 N ATOM 0 H LYS X 9 0.707 12.684 1.026 1.00 0.00 H new ATOM 0 HA LYS X 9 3.376 13.191 1.755 1.00 0.00 H new ATOM 0 HB2 LYS X 9 1.316 11.256 2.890 1.00 0.00 H new ATOM 0 HB3 LYS X 9 2.809 11.699 3.693 1.00 0.00 H new ATOM 0 HG2 LYS X 9 2.092 14.071 3.736 1.00 0.00 H new ATOM 0 HG3 LYS X 9 0.607 13.644 2.910 1.00 0.00 H new ATOM 0 HD2 LYS X 9 -0.030 12.174 4.814 1.00 0.00 H new ATOM 0 HD3 LYS X 9 1.457 12.597 5.640 1.00 0.00 H new ATOM 0 HE2 LYS X 9 -0.718 14.568 4.816 1.00 0.00 H new ATOM 0 HE3 LYS X 9 -0.486 13.940 6.436 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 0.575 16.003 6.411 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 1.848 14.888 6.272 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 1.305 15.732 4.902 1.00 0.00 H new ATOM 168 N PRO X 10 2.932 10.038 0.726 1.00 0.00 N ATOM 169 CA PRO X 10 3.700 8.920 0.169 1.00 0.00 C ATOM 170 C PRO X 10 4.145 9.177 -1.271 1.00 0.00 C ATOM 171 O PRO X 10 4.641 8.277 -1.946 1.00 0.00 O ATOM 172 CB PRO X 10 2.716 7.753 0.222 1.00 0.00 C ATOM 173 CG PRO X 10 1.376 8.389 0.108 1.00 0.00 C ATOM 174 CD PRO X 10 1.488 9.735 0.777 1.00 0.00 C ATOM 0 HA PRO X 10 4.622 8.745 0.723 1.00 0.00 H new ATOM 0 HB2 PRO X 10 2.891 7.049 -0.591 1.00 0.00 H new ATOM 0 HB3 PRO X 10 2.812 7.195 1.153 1.00 0.00 H new ATOM 0 HG2 PRO X 10 1.085 8.497 -0.937 1.00 0.00 H new ATOM 0 HG3 PRO X 10 0.613 7.778 0.590 1.00 0.00 H new ATOM 0 HD2 PRO X 10 0.902 10.491 0.254 1.00 0.00 H new ATOM 0 HD3 PRO X 10 1.123 9.703 1.803 1.00 0.00 H new ATOM 182 N ALA X 11 3.954 10.420 -1.723 1.00 0.00 N ATOM 183 CA ALA X 11 4.327 10.844 -3.072 1.00 0.00 C ATOM 184 C ALA X 11 3.578 10.038 -4.129 1.00 0.00 C ATOM 185 O ALA X 11 4.143 9.668 -5.160 1.00 0.00 O ATOM 186 CB ALA X 11 5.836 10.747 -3.273 1.00 0.00 C ATOM 0 H ALA X 11 3.535 11.161 -1.161 1.00 0.00 H new ATOM 0 HA ALA X 11 4.039 11.889 -3.188 1.00 0.00 H new ATOM 0 HB1 ALA X 11 6.090 11.067 -4.283 1.00 0.00 H new ATOM 0 HB2 ALA X 11 6.341 11.389 -2.551 1.00 0.00 H new ATOM 0 HB3 ALA X 11 6.157 9.715 -3.128 1.00 0.00 H new ATOM 192 N LEU X 12 2.296 9.782 -3.852 1.00 0.00 N ATOM 193 CA LEU X 12 1.422 9.005 -4.737 1.00 0.00 C ATOM 194 C LEU X 12 1.811 7.529 -4.746 1.00 0.00 C ATOM 195 O LEU X 12 2.908 7.159 -4.320 1.00 0.00 O ATOM 196 CB LEU X 12 1.415 9.572 -6.164 1.00 0.00 C ATOM 197 CG LEU X 12 0.849 10.985 -6.293 1.00 0.00 C ATOM 198 CD1 LEU X 12 0.918 11.456 -7.734 1.00 0.00 C ATOM 199 CD2 LEU X 12 -0.582 11.039 -5.786 1.00 0.00 C ATOM 0 H LEU X 12 1.833 10.109 -3.004 1.00 0.00 H new ATOM 0 HA LEU X 12 0.410 9.086 -4.340 1.00 0.00 H new ATOM 0 HB2 LEU X 12 2.436 9.569 -6.545 1.00 0.00 H new ATOM 0 HB3 LEU X 12 0.835 8.905 -6.801 1.00 0.00 H new ATOM 0 HG LEU X 12 1.455 11.652 -5.681 1.00 0.00 H new ATOM 0 HD11 LEU X 12 0.511 12.464 -7.807 1.00 0.00 H new ATOM 0 HD12 LEU X 12 1.956 11.459 -8.066 1.00 0.00 H new ATOM 0 HD13 LEU X 12 0.337 10.783 -8.365 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -0.966 12.054 -5.887 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -1.201 10.357 -6.370 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -0.608 10.744 -4.737 1.00 0.00 H new ATOM 211 N LEU X 13 0.903 6.694 -5.246 1.00 0.00 N ATOM 212 CA LEU X 13 1.045 5.243 -5.165 1.00 0.00 C ATOM 213 C LEU X 13 1.153 4.825 -3.705 1.00 0.00 C ATOM 214 O LEU X 13 2.218 4.442 -3.223 1.00 0.00 O ATOM 215 CB LEU X 13 2.248 4.726 -5.967 1.00 0.00 C ATOM 216 CG LEU X 13 2.101 4.786 -7.492 1.00 0.00 C ATOM 217 CD1 LEU X 13 2.289 6.204 -8.004 1.00 0.00 C ATOM 218 CD2 LEU X 13 3.086 3.837 -8.157 1.00 0.00 C ATOM 0 H LEU X 13 0.052 7.003 -5.716 1.00 0.00 H new ATOM 0 HA LEU X 13 0.158 4.795 -5.612 1.00 0.00 H new ATOM 0 HB2 LEU X 13 3.128 5.303 -5.681 1.00 0.00 H new ATOM 0 HB3 LEU X 13 2.437 3.692 -5.678 1.00 0.00 H new ATOM 0 HG LEU X 13 1.090 4.471 -7.749 1.00 0.00 H new ATOM 0 HD11 LEU X 13 2.179 6.217 -9.088 1.00 0.00 H new ATOM 0 HD12 LEU X 13 1.539 6.855 -7.556 1.00 0.00 H new ATOM 0 HD13 LEU X 13 3.284 6.559 -7.736 1.00 0.00 H new ATOM 0 HD21 LEU X 13 2.969 3.891 -9.239 1.00 0.00 H new ATOM 0 HD22 LEU X 13 4.103 4.121 -7.887 1.00 0.00 H new ATOM 0 HD23 LEU X 13 2.892 2.818 -7.822 1.00 0.00 H new ATOM 230 N TRP X 14 0.024 4.905 -3.017 1.00 0.00 N ATOM 231 CA TRP X 14 -0.034 4.691 -1.581 1.00 0.00 C ATOM 232 C TRP X 14 -0.360 3.242 -1.268 1.00 0.00 C ATOM 233 O TRP X 14 -0.473 2.850 -0.105 1.00 0.00 O ATOM 234 CB TRP X 14 -1.070 5.633 -0.953 1.00 0.00 C ATOM 235 CG TRP X 14 -2.315 5.799 -1.781 1.00 0.00 C ATOM 236 CD1 TRP X 14 -2.558 6.784 -2.697 1.00 0.00 C ATOM 237 CD2 TRP X 14 -3.486 4.968 -1.768 1.00 0.00 C ATOM 238 NE1 TRP X 14 -3.799 6.611 -3.260 1.00 0.00 N ATOM 239 CE2 TRP X 14 -4.386 5.502 -2.707 1.00 0.00 C ATOM 240 CE3 TRP X 14 -3.850 3.818 -1.062 1.00 0.00 C ATOM 241 CZ2 TRP X 14 -5.634 4.931 -2.952 1.00 0.00 C ATOM 242 CZ3 TRP X 14 -5.090 3.254 -1.305 1.00 0.00 C ATOM 243 CH2 TRP X 14 -5.965 3.807 -2.245 1.00 0.00 C ATOM 0 H TRP X 14 -0.879 5.121 -3.440 1.00 0.00 H new ATOM 0 HA TRP X 14 0.943 4.913 -1.152 1.00 0.00 H new ATOM 0 HB2 TRP X 14 -1.346 5.252 0.030 1.00 0.00 H new ATOM 0 HB3 TRP X 14 -0.613 6.611 -0.799 1.00 0.00 H new ATOM 0 HD1 TRP X 14 -1.874 7.583 -2.943 1.00 0.00 H new ATOM 0 HE1 TRP X 14 -4.216 7.210 -3.973 1.00 0.00 H new ATOM 0 HE3 TRP X 14 -3.177 3.378 -0.341 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 -6.314 5.360 -3.673 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 -5.387 2.371 -0.759 1.00 0.00 H new ATOM 0 HH2 TRP X 14 -6.922 3.337 -2.417 1.00 0.00 H new ATOM 254 N LYS X 15 -0.524 2.451 -2.313 1.00 0.00 N ATOM 255 CA LYS X 15 -0.725 1.028 -2.149 1.00 0.00 C ATOM 256 C LYS X 15 0.554 0.286 -2.507 1.00 0.00 C ATOM 257 O LYS X 15 0.948 -0.666 -1.833 1.00 0.00 O ATOM 258 CB LYS X 15 -1.881 0.529 -3.011 1.00 0.00 C ATOM 259 CG LYS X 15 -2.191 -0.937 -2.786 1.00 0.00 C ATOM 260 CD LYS X 15 -3.103 -1.499 -3.860 1.00 0.00 C ATOM 261 CE LYS X 15 -3.235 -3.004 -3.728 1.00 0.00 C ATOM 262 NZ LYS X 15 -1.907 -3.666 -3.638 1.00 0.00 N ATOM 0 H LYS X 15 -0.522 2.772 -3.281 1.00 0.00 H new ATOM 0 HA LYS X 15 -0.978 0.835 -1.107 1.00 0.00 H new ATOM 0 HB2 LYS X 15 -2.771 1.121 -2.796 1.00 0.00 H new ATOM 0 HB3 LYS X 15 -1.639 0.687 -4.062 1.00 0.00 H new ATOM 0 HG2 LYS X 15 -1.261 -1.505 -2.767 1.00 0.00 H new ATOM 0 HG3 LYS X 15 -2.661 -1.062 -1.810 1.00 0.00 H new ATOM 0 HD2 LYS X 15 -4.087 -1.036 -3.785 1.00 0.00 H new ATOM 0 HD3 LYS X 15 -2.708 -1.250 -4.845 1.00 0.00 H new ATOM 0 HE2 LYS X 15 -3.821 -3.242 -2.840 1.00 0.00 H new ATOM 0 HE3 LYS X 15 -3.781 -3.398 -4.585 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 -1.993 -4.659 -3.936 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 -1.232 -3.176 -4.259 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 -1.566 -3.627 -2.656 1.00 0.00 H new ATOM 276 N ALA X 16 1.205 0.740 -3.569 1.00 0.00 N ATOM 277 CA ALA X 16 2.458 0.153 -4.018 1.00 0.00 C ATOM 278 C ALA X 16 3.633 0.710 -3.221 1.00 0.00 C ATOM 279 O ALA X 16 4.482 1.425 -3.758 1.00 0.00 O ATOM 280 CB ALA X 16 2.655 0.414 -5.501 1.00 0.00 C ATOM 0 H ALA X 16 0.881 1.521 -4.140 1.00 0.00 H new ATOM 0 HA ALA X 16 2.414 -0.923 -3.852 1.00 0.00 H new ATOM 0 HB1 ALA X 16 3.596 -0.030 -5.827 1.00 0.00 H new ATOM 0 HB2 ALA X 16 1.832 -0.029 -6.061 1.00 0.00 H new ATOM 0 HB3 ALA X 16 2.679 1.489 -5.681 1.00 0.00 H new ATOM 286 N LEU X 17 3.667 0.385 -1.938 1.00 0.00 N ATOM 287 CA LEU X 17 4.734 0.828 -1.055 1.00 0.00 C ATOM 288 C LEU X 17 5.699 -0.318 -0.766 1.00 0.00 C ATOM 289 O LEU X 17 6.442 -0.274 0.214 1.00 0.00 O ATOM 290 CB LEU X 17 4.153 1.350 0.265 1.00 0.00 C ATOM 291 CG LEU X 17 3.188 2.534 0.147 1.00 0.00 C ATOM 292 CD1 LEU X 17 2.569 2.847 1.501 1.00 0.00 C ATOM 293 CD2 LEU X 17 3.909 3.753 -0.402 1.00 0.00 C ATOM 0 H LEU X 17 2.959 -0.190 -1.481 1.00 0.00 H new ATOM 0 HA LEU X 17 5.274 1.633 -1.553 1.00 0.00 H new ATOM 0 HB2 LEU X 17 3.633 0.530 0.761 1.00 0.00 H new ATOM 0 HB3 LEU X 17 4.979 1.642 0.913 1.00 0.00 H new ATOM 0 HG LEU X 17 2.390 2.265 -0.545 1.00 0.00 H new ATOM 0 HD11 LEU X 17 1.886 3.690 1.402 1.00 0.00 H new ATOM 0 HD12 LEU X 17 2.021 1.976 1.861 1.00 0.00 H new ATOM 0 HD13 LEU X 17 3.356 3.099 2.211 1.00 0.00 H new ATOM 0 HD21 LEU X 17 3.209 4.585 -0.480 1.00 0.00 H new ATOM 0 HD22 LEU X 17 4.724 4.026 0.268 1.00 0.00 H new ATOM 0 HD23 LEU X 17 4.311 3.524 -1.389 1.00 0.00 H new ATOM 305 N ALA X 18 5.686 -1.332 -1.629 1.00 0.00 N ATOM 306 CA ALA X 18 6.504 -2.530 -1.439 1.00 0.00 C ATOM 307 C ALA X 18 7.973 -2.186 -1.195 1.00 0.00 C ATOM 308 O ALA X 18 8.574 -2.639 -0.222 1.00 0.00 O ATOM 309 CB ALA X 18 6.373 -3.446 -2.642 1.00 0.00 C ATOM 0 H ALA X 18 5.114 -1.348 -2.473 1.00 0.00 H new ATOM 0 HA ALA X 18 6.136 -3.043 -0.550 1.00 0.00 H new ATOM 0 HB1 ALA X 18 6.986 -4.335 -2.491 1.00 0.00 H new ATOM 0 HB2 ALA X 18 5.330 -3.740 -2.764 1.00 0.00 H new ATOM 0 HB3 ALA X 18 6.709 -2.922 -3.537 1.00 0.00 H new ATOM 315 N LEU X 19 8.540 -1.385 -2.082 1.00 0.00 N ATOM 316 CA LEU X 19 9.916 -0.940 -1.937 1.00 0.00 C ATOM 317 C LEU X 19 9.963 0.573 -1.805 1.00 0.00 C ATOM 318 O LEU X 19 11.027 1.189 -1.890 1.00 0.00 O ATOM 319 CB LEU X 19 10.764 -1.394 -3.126 1.00 0.00 C ATOM 320 CG LEU X 19 10.958 -2.908 -3.241 1.00 0.00 C ATOM 321 CD1 LEU X 19 11.786 -3.246 -4.468 1.00 0.00 C ATOM 322 CD2 LEU X 19 11.620 -3.461 -1.986 1.00 0.00 C ATOM 0 H LEU X 19 8.067 -1.029 -2.912 1.00 0.00 H new ATOM 0 HA LEU X 19 10.329 -1.389 -1.034 1.00 0.00 H new ATOM 0 HB2 LEU X 19 10.300 -1.031 -4.043 1.00 0.00 H new ATOM 0 HB3 LEU X 19 11.744 -0.921 -3.056 1.00 0.00 H new ATOM 0 HG LEU X 19 9.977 -3.372 -3.346 1.00 0.00 H new ATOM 0 HD11 LEU X 19 11.914 -4.326 -4.534 1.00 0.00 H new ATOM 0 HD12 LEU X 19 11.276 -2.886 -5.362 1.00 0.00 H new ATOM 0 HD13 LEU X 19 12.763 -2.769 -4.390 1.00 0.00 H new ATOM 0 HD21 LEU X 19 11.749 -4.539 -2.087 1.00 0.00 H new ATOM 0 HD22 LEU X 19 12.594 -2.990 -1.851 1.00 0.00 H new ATOM 0 HD23 LEU X 19 10.992 -3.251 -1.120 1.00 0.00 H new ATOM 334 N LYS X 20 8.794 1.170 -1.615 1.00 0.00 N ATOM 335 CA LYS X 20 8.701 2.601 -1.375 1.00 0.00 C ATOM 336 C LYS X 20 8.691 2.867 0.125 1.00 0.00 C ATOM 337 O LYS X 20 9.176 3.897 0.592 1.00 0.00 O ATOM 338 CB LYS X 20 7.446 3.184 -2.033 1.00 0.00 C ATOM 339 CG LYS X 20 7.362 4.702 -1.940 1.00 0.00 C ATOM 340 CD LYS X 20 6.188 5.260 -2.730 1.00 0.00 C ATOM 341 CE LYS X 20 6.282 4.896 -4.202 1.00 0.00 C ATOM 342 NZ LYS X 20 5.277 5.621 -5.020 1.00 0.00 N ATOM 0 H LYS X 20 7.897 0.684 -1.623 1.00 0.00 H new ATOM 0 HA LYS X 20 9.568 3.090 -1.819 1.00 0.00 H new ATOM 0 HB2 LYS X 20 7.426 2.890 -3.082 1.00 0.00 H new ATOM 0 HB3 LYS X 20 6.564 2.750 -1.563 1.00 0.00 H new ATOM 0 HG2 LYS X 20 7.267 4.996 -0.895 1.00 0.00 H new ATOM 0 HG3 LYS X 20 8.289 5.139 -2.311 1.00 0.00 H new ATOM 0 HD2 LYS X 20 5.255 4.875 -2.318 1.00 0.00 H new ATOM 0 HD3 LYS X 20 6.160 6.344 -2.624 1.00 0.00 H new ATOM 0 HE2 LYS X 20 7.282 5.126 -4.569 1.00 0.00 H new ATOM 0 HE3 LYS X 20 6.138 3.822 -4.320 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 4.936 5.000 -5.781 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 4.477 5.902 -4.418 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 5.713 6.469 -5.434 1.00 0.00 H new ATOM 356 N LEU X 21 8.132 1.929 0.876 1.00 0.00 N ATOM 357 CA LEU X 21 8.155 2.005 2.327 1.00 0.00 C ATOM 358 C LEU X 21 9.428 1.356 2.847 1.00 0.00 C ATOM 359 O LEU X 21 9.980 1.767 3.867 1.00 0.00 O ATOM 360 CB LEU X 21 6.921 1.324 2.927 1.00 0.00 C ATOM 361 CG LEU X 21 6.810 1.391 4.451 1.00 0.00 C ATOM 362 CD1 LEU X 21 6.714 2.835 4.919 1.00 0.00 C ATOM 363 CD2 LEU X 21 5.610 0.594 4.930 1.00 0.00 C ATOM 0 H LEU X 21 7.657 1.107 0.503 1.00 0.00 H new ATOM 0 HA LEU X 21 8.137 3.053 2.627 1.00 0.00 H new ATOM 0 HB2 LEU X 21 6.030 1.779 2.495 1.00 0.00 H new ATOM 0 HB3 LEU X 21 6.923 0.277 2.626 1.00 0.00 H new ATOM 0 HG LEU X 21 7.710 0.952 4.881 1.00 0.00 H new ATOM 0 HD11 LEU X 21 6.636 2.861 6.006 1.00 0.00 H new ATOM 0 HD12 LEU X 21 7.605 3.379 4.606 1.00 0.00 H new ATOM 0 HD13 LEU X 21 5.832 3.302 4.481 1.00 0.00 H new ATOM 0 HD21 LEU X 21 5.545 0.652 6.017 1.00 0.00 H new ATOM 0 HD22 LEU X 21 4.701 1.005 4.490 1.00 0.00 H new ATOM 0 HD23 LEU X 21 5.721 -0.447 4.628 1.00 0.00 H new ATOM 375 N LYS X 22 9.891 0.337 2.136 1.00 0.00 N ATOM 376 CA LYS X 22 11.140 -0.318 2.479 1.00 0.00 C ATOM 377 C LYS X 22 12.299 0.410 1.813 1.00 0.00 C ATOM 378 O LYS X 22 12.533 0.266 0.611 1.00 0.00 O ATOM 379 CB LYS X 22 11.118 -1.791 2.067 1.00 0.00 C ATOM 380 CG LYS X 22 12.386 -2.537 2.449 1.00 0.00 C ATOM 381 CD LYS X 22 12.238 -4.036 2.268 1.00 0.00 C ATOM 382 CE LYS X 22 13.495 -4.767 2.705 1.00 0.00 C ATOM 383 NZ LYS X 22 13.287 -6.237 2.783 1.00 0.00 N ATOM 0 H LYS X 22 9.419 -0.052 1.320 1.00 0.00 H new ATOM 0 HA LYS X 22 11.270 -0.280 3.561 1.00 0.00 H new ATOM 0 HB2 LYS X 22 10.262 -2.279 2.533 1.00 0.00 H new ATOM 0 HB3 LYS X 22 10.975 -1.858 0.988 1.00 0.00 H new ATOM 0 HG2 LYS X 22 13.216 -2.178 1.840 1.00 0.00 H new ATOM 0 HG3 LYS X 22 12.636 -2.320 3.488 1.00 0.00 H new ATOM 0 HD2 LYS X 22 11.386 -4.393 2.847 1.00 0.00 H new ATOM 0 HD3 LYS X 22 12.029 -4.260 1.222 1.00 0.00 H new ATOM 0 HE2 LYS X 22 14.301 -4.552 2.004 1.00 0.00 H new ATOM 0 HE3 LYS X 22 13.811 -4.394 3.679 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 14.170 -6.697 3.085 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 12.535 -6.445 3.471 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 13.010 -6.599 1.848 1.00 0.00 H new ATOM 397 N LYS X 23 13.007 1.199 2.600 1.00 0.00 N ATOM 398 CA LYS X 23 14.089 2.032 2.102 1.00 0.00 C ATOM 399 C LYS X 23 14.901 2.558 3.274 1.00 0.00 C ATOM 400 O LYS X 23 14.396 2.637 4.397 1.00 0.00 O ATOM 401 CB LYS X 23 13.537 3.206 1.281 1.00 0.00 C ATOM 402 CG LYS X 23 12.574 4.092 2.060 1.00 0.00 C ATOM 403 CD LYS X 23 12.116 5.283 1.240 1.00 0.00 C ATOM 404 CE LYS X 23 11.095 6.122 1.998 1.00 0.00 C ATOM 405 NZ LYS X 23 10.678 7.319 1.224 1.00 0.00 N ATOM 0 H LYS X 23 12.849 1.281 3.604 1.00 0.00 H new ATOM 0 HA LYS X 23 14.726 1.430 1.454 1.00 0.00 H new ATOM 0 HB2 LYS X 23 14.369 3.813 0.925 1.00 0.00 H new ATOM 0 HB3 LYS X 23 13.027 2.815 0.400 1.00 0.00 H new ATOM 0 HG2 LYS X 23 11.707 3.506 2.365 1.00 0.00 H new ATOM 0 HG3 LYS X 23 13.059 4.443 2.971 1.00 0.00 H new ATOM 0 HD2 LYS X 23 12.976 5.901 0.981 1.00 0.00 H new ATOM 0 HD3 LYS X 23 11.680 4.935 0.303 1.00 0.00 H new ATOM 0 HE2 LYS X 23 10.220 5.513 2.224 1.00 0.00 H new ATOM 0 HE3 LYS X 23 11.519 6.436 2.952 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 9.983 7.863 1.774 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 11.509 7.914 1.030 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 10.250 7.019 0.325 1.00 0.00 H new ATOM 419 N ALA X 24 16.146 2.908 3.018 1.00 0.00 N ATOM 420 CA ALA X 24 17.017 3.425 4.055 1.00 0.00 C ATOM 421 C ALA X 24 17.492 4.822 3.687 1.00 0.00 C ATOM 422 O ALA X 24 18.528 4.939 3.002 1.00 0.00 O ATOM 423 CB ALA X 24 18.196 2.486 4.268 1.00 0.00 C ATOM 424 OXT ALA X 24 16.815 5.798 4.063 1.00 0.00 O ATOM 0 H ALA X 24 16.579 2.843 2.097 1.00 0.00 H new ATOM 0 HA ALA X 24 16.461 3.488 4.990 1.00 0.00 H new ATOM 0 HB1 ALA X 24 18.843 2.885 5.049 1.00 0.00 H new ATOM 0 HB2 ALA X 24 17.830 1.504 4.567 1.00 0.00 H new ATOM 0 HB3 ALA X 24 18.761 2.395 3.340 1.00 0.00 H new TER 430 ALA X 24