USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=5 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+ 180:sc= 0 (180deg=0) USER MOD Single : X 1 LYS NZ :NH3+ 160:sc= -0.0822 (180deg=-0.475) USER MOD Single : X 2 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0105) USER MOD Single : X 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 15 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0185) USER MOD Single : X 20 LYS NZ :NH3+ -171:sc= -0.0116 (180deg=-0.161) USER MOD Single : X 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 23 LYS NZ :NH3+ 166:sc= -0.0187 (180deg=-0.215) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS X 1 14.440 0.257 -1.072 1.00 0.00 N ATOM 2 CA LYS X 1 13.914 -0.551 0.046 1.00 0.00 C ATOM 3 C LYS X 1 12.390 -0.596 -0.023 1.00 0.00 C ATOM 4 O LYS X 1 11.787 -1.673 0.027 1.00 0.00 O ATOM 5 CB LYS X 1 14.371 0.040 1.385 1.00 0.00 C ATOM 6 CG LYS X 1 14.107 -0.862 2.580 1.00 0.00 C ATOM 7 CD LYS X 1 14.564 -0.206 3.872 1.00 0.00 C ATOM 8 CE LYS X 1 14.519 -1.175 5.043 1.00 0.00 C ATOM 9 NZ LYS X 1 15.414 -2.343 4.827 1.00 0.00 N ATOM 0 H1 LYS X 1 15.478 0.285 -1.021 1.00 0.00 H new ATOM 0 H2 LYS X 1 14.149 -0.169 -1.975 1.00 0.00 H new ATOM 0 H3 LYS X 1 14.064 1.225 -1.008 1.00 0.00 H new ATOM 0 HA LYS X 1 14.301 -1.567 -0.034 1.00 0.00 H new ATOM 0 HB2 LYS X 1 15.439 0.252 1.332 1.00 0.00 H new ATOM 0 HB3 LYS X 1 13.864 0.992 1.542 1.00 0.00 H new ATOM 0 HG2 LYS X 1 13.043 -1.089 2.640 1.00 0.00 H new ATOM 0 HG3 LYS X 1 14.628 -1.810 2.446 1.00 0.00 H new ATOM 0 HD2 LYS X 1 15.580 0.170 3.750 1.00 0.00 H new ATOM 0 HD3 LYS X 1 13.930 0.654 4.087 1.00 0.00 H new ATOM 0 HE2 LYS X 1 14.812 -0.656 5.956 1.00 0.00 H new ATOM 0 HE3 LYS X 1 13.496 -1.523 5.188 1.00 0.00 H new ATOM 0 HZ1 LYS X 1 15.624 -2.793 5.741 1.00 0.00 H new ATOM 0 HZ2 LYS X 1 14.944 -3.029 4.203 1.00 0.00 H new ATOM 0 HZ3 LYS X 1 16.300 -2.024 4.386 1.00 0.00 H new ATOM 25 N LYS X 2 11.770 0.575 -0.155 1.00 0.00 N ATOM 26 CA LYS X 2 10.320 0.667 -0.260 1.00 0.00 C ATOM 27 C LYS X 2 9.818 0.040 -1.554 1.00 0.00 C ATOM 28 O LYS X 2 8.853 -0.724 -1.547 1.00 0.00 O ATOM 29 CB LYS X 2 9.864 2.128 -0.181 1.00 0.00 C ATOM 30 CG LYS X 2 9.768 2.677 1.235 1.00 0.00 C ATOM 31 CD LYS X 2 8.717 1.932 2.045 1.00 0.00 C ATOM 32 CE LYS X 2 8.423 2.620 3.368 1.00 0.00 C ATOM 33 NZ LYS X 2 9.622 2.696 4.245 1.00 0.00 N ATOM 0 H LYS X 2 12.252 1.473 -0.192 1.00 0.00 H new ATOM 0 HA LYS X 2 9.895 0.115 0.578 1.00 0.00 H new ATOM 0 HB2 LYS X 2 10.559 2.745 -0.751 1.00 0.00 H new ATOM 0 HB3 LYS X 2 8.889 2.219 -0.661 1.00 0.00 H new ATOM 0 HG2 LYS X 2 10.737 2.593 1.727 1.00 0.00 H new ATOM 0 HG3 LYS X 2 9.520 3.738 1.200 1.00 0.00 H new ATOM 0 HD2 LYS X 2 7.798 1.856 1.464 1.00 0.00 H new ATOM 0 HD3 LYS X 2 9.059 0.914 2.234 1.00 0.00 H new ATOM 0 HE2 LYS X 2 8.052 3.627 3.176 1.00 0.00 H new ATOM 0 HE3 LYS X 2 7.630 2.081 3.887 1.00 0.00 H new ATOM 0 HZ1 LYS X 2 9.357 3.111 5.161 1.00 0.00 H new ATOM 0 HZ2 LYS X 2 10.003 1.740 4.396 1.00 0.00 H new ATOM 0 HZ3 LYS X 2 10.346 3.290 3.792 1.00 0.00 H new ATOM 47 N LEU X 3 10.494 0.335 -2.657 1.00 0.00 N ATOM 48 CA LEU X 3 10.040 -0.110 -3.971 1.00 0.00 C ATOM 49 C LEU X 3 10.425 -1.561 -4.250 1.00 0.00 C ATOM 50 O LEU X 3 11.006 -1.865 -5.291 1.00 0.00 O ATOM 51 CB LEU X 3 10.581 0.803 -5.081 1.00 0.00 C ATOM 52 CG LEU X 3 9.872 2.156 -5.234 1.00 0.00 C ATOM 53 CD1 LEU X 3 10.200 3.094 -4.077 1.00 0.00 C ATOM 54 CD2 LEU X 3 10.248 2.795 -6.562 1.00 0.00 C ATOM 0 H LEU X 3 11.357 0.879 -2.670 1.00 0.00 H new ATOM 0 HA LEU X 3 8.952 -0.049 -3.965 1.00 0.00 H new ATOM 0 HB2 LEU X 3 11.639 0.987 -4.892 1.00 0.00 H new ATOM 0 HB3 LEU X 3 10.515 0.270 -6.029 1.00 0.00 H new ATOM 0 HG LEU X 3 8.797 1.977 -5.217 1.00 0.00 H new ATOM 0 HD11 LEU X 3 9.681 4.042 -4.219 1.00 0.00 H new ATOM 0 HD12 LEU X 3 9.879 2.641 -3.139 1.00 0.00 H new ATOM 0 HD13 LEU X 3 11.275 3.270 -4.045 1.00 0.00 H new ATOM 0 HD21 LEU X 3 9.740 3.754 -6.661 1.00 0.00 H new ATOM 0 HD22 LEU X 3 11.326 2.950 -6.599 1.00 0.00 H new ATOM 0 HD23 LEU X 3 9.948 2.139 -7.379 1.00 0.00 H new ATOM 66 N LYS X 4 10.098 -2.445 -3.315 1.00 0.00 N ATOM 67 CA LYS X 4 10.275 -3.880 -3.501 1.00 0.00 C ATOM 68 C LYS X 4 9.777 -4.635 -2.278 1.00 0.00 C ATOM 69 O LYS X 4 8.760 -5.328 -2.338 1.00 0.00 O ATOM 70 CB LYS X 4 11.740 -4.252 -3.772 1.00 0.00 C ATOM 71 CG LYS X 4 11.913 -5.700 -4.215 1.00 0.00 C ATOM 72 CD LYS X 4 13.372 -6.048 -4.452 1.00 0.00 C ATOM 73 CE LYS X 4 13.519 -7.451 -5.024 1.00 0.00 C ATOM 74 NZ LYS X 4 14.945 -7.842 -5.188 1.00 0.00 N ATOM 0 H LYS X 4 9.704 -2.189 -2.410 1.00 0.00 H new ATOM 0 HA LYS X 4 9.690 -4.165 -4.376 1.00 0.00 H new ATOM 0 HB2 LYS X 4 12.141 -3.592 -4.541 1.00 0.00 H new ATOM 0 HB3 LYS X 4 12.326 -4.081 -2.869 1.00 0.00 H new ATOM 0 HG2 LYS X 4 11.500 -6.364 -3.456 1.00 0.00 H new ATOM 0 HG3 LYS X 4 11.346 -5.870 -5.130 1.00 0.00 H new ATOM 0 HD2 LYS X 4 13.814 -5.325 -5.138 1.00 0.00 H new ATOM 0 HD3 LYS X 4 13.923 -5.976 -3.514 1.00 0.00 H new ATOM 0 HE2 LYS X 4 13.021 -8.164 -4.367 1.00 0.00 H new ATOM 0 HE3 LYS X 4 13.016 -7.503 -5.990 1.00 0.00 H new ATOM 0 HZ1 LYS X 4 14.998 -8.804 -5.580 1.00 0.00 H new ATOM 0 HZ2 LYS X 4 15.415 -7.178 -5.836 1.00 0.00 H new ATOM 0 HZ3 LYS X 4 15.420 -7.818 -4.263 1.00 0.00 H new ATOM 88 N LEU X 5 10.480 -4.472 -1.163 1.00 0.00 N ATOM 89 CA LEU X 5 10.175 -5.220 0.055 1.00 0.00 C ATOM 90 C LEU X 5 8.898 -4.704 0.707 1.00 0.00 C ATOM 91 O LEU X 5 8.170 -5.458 1.354 1.00 0.00 O ATOM 92 CB LEU X 5 11.337 -5.149 1.062 1.00 0.00 C ATOM 93 CG LEU X 5 12.655 -5.817 0.634 1.00 0.00 C ATOM 94 CD1 LEU X 5 12.402 -7.217 0.093 1.00 0.00 C ATOM 95 CD2 LEU X 5 13.398 -4.970 -0.390 1.00 0.00 C ATOM 0 H LEU X 5 11.266 -3.828 -1.075 1.00 0.00 H new ATOM 0 HA LEU X 5 10.029 -6.261 -0.234 1.00 0.00 H new ATOM 0 HB2 LEU X 5 11.540 -4.100 1.276 1.00 0.00 H new ATOM 0 HB3 LEU X 5 11.009 -5.607 1.995 1.00 0.00 H new ATOM 0 HG LEU X 5 13.286 -5.900 1.519 1.00 0.00 H new ATOM 0 HD11 LEU X 5 13.349 -7.669 -0.203 1.00 0.00 H new ATOM 0 HD12 LEU X 5 11.935 -7.827 0.866 1.00 0.00 H new ATOM 0 HD13 LEU X 5 11.741 -7.159 -0.772 1.00 0.00 H new ATOM 0 HD21 LEU X 5 14.325 -5.470 -0.672 1.00 0.00 H new ATOM 0 HD22 LEU X 5 12.774 -4.837 -1.274 1.00 0.00 H new ATOM 0 HD23 LEU X 5 13.628 -3.996 0.042 1.00 0.00 H new ATOM 107 N ALA X 6 8.624 -3.423 0.527 1.00 0.00 N ATOM 108 CA ALA X 6 7.424 -2.818 1.082 1.00 0.00 C ATOM 109 C ALA X 6 6.278 -2.867 0.079 1.00 0.00 C ATOM 110 O ALA X 6 5.243 -2.233 0.271 1.00 0.00 O ATOM 111 CB ALA X 6 7.704 -1.385 1.499 1.00 0.00 C ATOM 0 H ALA X 6 9.216 -2.781 0.001 1.00 0.00 H new ATOM 0 HA ALA X 6 7.128 -3.388 1.963 1.00 0.00 H new ATOM 0 HB1 ALA X 6 6.798 -0.943 1.913 1.00 0.00 H new ATOM 0 HB2 ALA X 6 8.491 -1.373 2.253 1.00 0.00 H new ATOM 0 HB3 ALA X 6 8.025 -0.809 0.631 1.00 0.00 H new ATOM 117 N LEU X 7 6.465 -3.631 -0.990 1.00 0.00 N ATOM 118 CA LEU X 7 5.449 -3.747 -2.028 1.00 0.00 C ATOM 119 C LEU X 7 5.076 -5.204 -2.246 1.00 0.00 C ATOM 120 O LEU X 7 3.920 -5.525 -2.520 1.00 0.00 O ATOM 121 CB LEU X 7 5.945 -3.141 -3.342 1.00 0.00 C ATOM 122 CG LEU X 7 6.220 -1.636 -3.311 1.00 0.00 C ATOM 123 CD1 LEU X 7 6.732 -1.163 -4.661 1.00 0.00 C ATOM 124 CD2 LEU X 7 4.966 -0.868 -2.921 1.00 0.00 C ATOM 0 H LEU X 7 7.309 -4.178 -1.161 1.00 0.00 H new ATOM 0 HA LEU X 7 4.567 -3.198 -1.698 1.00 0.00 H new ATOM 0 HB2 LEU X 7 6.861 -3.654 -3.636 1.00 0.00 H new ATOM 0 HB3 LEU X 7 5.205 -3.342 -4.117 1.00 0.00 H new ATOM 0 HG LEU X 7 6.987 -1.444 -2.561 1.00 0.00 H new ATOM 0 HD11 LEU X 7 6.923 -0.091 -4.622 1.00 0.00 H new ATOM 0 HD12 LEU X 7 7.656 -1.687 -4.904 1.00 0.00 H new ATOM 0 HD13 LEU X 7 5.985 -1.371 -5.427 1.00 0.00 H new ATOM 0 HD21 LEU X 7 5.184 0.200 -2.905 1.00 0.00 H new ATOM 0 HD22 LEU X 7 4.177 -1.067 -3.647 1.00 0.00 H new ATOM 0 HD23 LEU X 7 4.637 -1.186 -1.932 1.00 0.00 H new ATOM 136 N ALA X 8 6.065 -6.082 -2.099 1.00 0.00 N ATOM 137 CA ALA X 8 5.874 -7.508 -2.323 1.00 0.00 C ATOM 138 C ALA X 8 4.817 -8.086 -1.396 1.00 0.00 C ATOM 139 O ALA X 8 4.169 -9.078 -1.730 1.00 0.00 O ATOM 140 CB ALA X 8 7.189 -8.255 -2.151 1.00 0.00 C ATOM 0 H ALA X 8 7.013 -5.826 -1.823 1.00 0.00 H new ATOM 0 HA ALA X 8 5.524 -7.635 -3.347 1.00 0.00 H new ATOM 0 HB1 ALA X 8 7.028 -9.319 -2.322 1.00 0.00 H new ATOM 0 HB2 ALA X 8 7.918 -7.878 -2.869 1.00 0.00 H new ATOM 0 HB3 ALA X 8 7.564 -8.103 -1.139 1.00 0.00 H new ATOM 146 N LYS X 9 4.626 -7.462 -0.239 1.00 0.00 N ATOM 147 CA LYS X 9 3.651 -7.953 0.722 1.00 0.00 C ATOM 148 C LYS X 9 2.257 -7.398 0.410 1.00 0.00 C ATOM 149 O LYS X 9 1.657 -6.679 1.212 1.00 0.00 O ATOM 150 CB LYS X 9 4.076 -7.613 2.157 1.00 0.00 C ATOM 151 CG LYS X 9 3.268 -8.351 3.213 1.00 0.00 C ATOM 152 CD LYS X 9 3.863 -8.188 4.601 1.00 0.00 C ATOM 153 CE LYS X 9 3.061 -8.964 5.633 1.00 0.00 C ATOM 154 NZ LYS X 9 3.685 -8.912 6.984 1.00 0.00 N ATOM 0 H LYS X 9 5.129 -6.624 0.053 1.00 0.00 H new ATOM 0 HA LYS X 9 3.607 -9.039 0.639 1.00 0.00 H new ATOM 0 HB2 LYS X 9 5.132 -7.854 2.283 1.00 0.00 H new ATOM 0 HB3 LYS X 9 3.973 -6.539 2.315 1.00 0.00 H new ATOM 0 HG2 LYS X 9 2.244 -7.979 3.212 1.00 0.00 H new ATOM 0 HG3 LYS X 9 3.222 -9.410 2.960 1.00 0.00 H new ATOM 0 HD2 LYS X 9 4.896 -8.537 4.601 1.00 0.00 H new ATOM 0 HD3 LYS X 9 3.883 -7.132 4.870 1.00 0.00 H new ATOM 0 HE2 LYS X 9 2.050 -8.559 5.685 1.00 0.00 H new ATOM 0 HE3 LYS X 9 2.972 -10.003 5.315 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 3.105 -9.454 7.656 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 4.640 -9.322 6.941 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 3.747 -7.923 7.300 1.00 0.00 H new ATOM 168 N LEU X 10 1.781 -7.714 -0.793 1.00 0.00 N ATOM 169 CA LEU X 10 0.408 -7.430 -1.222 1.00 0.00 C ATOM 170 C LEU X 10 0.113 -5.934 -1.347 1.00 0.00 C ATOM 171 O LEU X 10 -1.049 -5.529 -1.359 1.00 0.00 O ATOM 172 CB LEU X 10 -0.616 -8.088 -0.280 1.00 0.00 C ATOM 173 CG LEU X 10 -0.785 -9.604 -0.424 1.00 0.00 C ATOM 174 CD1 LEU X 10 -1.042 -9.969 -1.873 1.00 0.00 C ATOM 175 CD2 LEU X 10 0.425 -10.354 0.116 1.00 0.00 C ATOM 0 H LEU X 10 2.342 -8.179 -1.507 1.00 0.00 H new ATOM 0 HA LEU X 10 0.313 -7.862 -2.218 1.00 0.00 H new ATOM 0 HB2 LEU X 10 -0.326 -7.871 0.748 1.00 0.00 H new ATOM 0 HB3 LEU X 10 -1.585 -7.617 -0.444 1.00 0.00 H new ATOM 0 HG LEU X 10 -1.648 -9.904 0.171 1.00 0.00 H new ATOM 0 HD11 LEU X 10 -1.160 -11.049 -1.961 1.00 0.00 H new ATOM 0 HD12 LEU X 10 -1.951 -9.475 -2.217 1.00 0.00 H new ATOM 0 HD13 LEU X 10 -0.200 -9.645 -2.485 1.00 0.00 H new ATOM 0 HD21 LEU X 10 0.271 -11.427 -0.002 1.00 0.00 H new ATOM 0 HD22 LEU X 10 1.316 -10.053 -0.435 1.00 0.00 H new ATOM 0 HD23 LEU X 10 0.556 -10.121 1.173 1.00 0.00 H new ATOM 187 N ALA X 11 1.170 -5.125 -1.457 1.00 0.00 N ATOM 188 CA ALA X 11 1.040 -3.672 -1.575 1.00 0.00 C ATOM 189 C ALA X 11 0.224 -3.087 -0.419 1.00 0.00 C ATOM 190 O ALA X 11 -0.939 -2.714 -0.590 1.00 0.00 O ATOM 191 CB ALA X 11 0.416 -3.302 -2.914 1.00 0.00 C ATOM 0 H ALA X 11 2.134 -5.457 -1.467 1.00 0.00 H new ATOM 0 HA ALA X 11 2.040 -3.241 -1.524 1.00 0.00 H new ATOM 0 HB1 ALA X 11 0.326 -2.218 -2.986 1.00 0.00 H new ATOM 0 HB2 ALA X 11 1.047 -3.669 -3.723 1.00 0.00 H new ATOM 0 HB3 ALA X 11 -0.573 -3.754 -2.992 1.00 0.00 H new ATOM 197 N PRO X 12 0.836 -2.979 0.773 1.00 0.00 N ATOM 198 CA PRO X 12 0.145 -2.532 1.991 1.00 0.00 C ATOM 199 C PRO X 12 -0.481 -1.147 1.857 1.00 0.00 C ATOM 200 O PRO X 12 -1.490 -0.850 2.497 1.00 0.00 O ATOM 201 CB PRO X 12 1.247 -2.514 3.057 1.00 0.00 C ATOM 202 CG PRO X 12 2.529 -2.522 2.297 1.00 0.00 C ATOM 203 CD PRO X 12 2.251 -3.278 1.032 1.00 0.00 C ATOM 0 HA PRO X 12 -0.690 -3.192 2.228 1.00 0.00 H new ATOM 0 HB2 PRO X 12 1.169 -1.629 3.688 1.00 0.00 H new ATOM 0 HB3 PRO X 12 1.173 -3.381 3.714 1.00 0.00 H new ATOM 0 HG2 PRO X 12 2.861 -1.507 2.080 1.00 0.00 H new ATOM 0 HG3 PRO X 12 3.321 -3.001 2.872 1.00 0.00 H new ATOM 0 HD2 PRO X 12 2.890 -2.945 0.214 1.00 0.00 H new ATOM 0 HD3 PRO X 12 2.422 -4.348 1.155 1.00 0.00 H new ATOM 211 N LEU X 13 0.106 -0.311 1.014 1.00 0.00 N ATOM 212 CA LEU X 13 -0.377 1.053 0.835 1.00 0.00 C ATOM 213 C LEU X 13 -1.563 1.081 -0.123 1.00 0.00 C ATOM 214 O LEU X 13 -2.437 1.941 -0.024 1.00 0.00 O ATOM 215 CB LEU X 13 0.749 1.953 0.310 1.00 0.00 C ATOM 216 CG LEU X 13 0.395 3.437 0.165 1.00 0.00 C ATOM 217 CD1 LEU X 13 0.065 4.044 1.522 1.00 0.00 C ATOM 218 CD2 LEU X 13 1.537 4.193 -0.496 1.00 0.00 C ATOM 0 H LEU X 13 0.916 -0.551 0.443 1.00 0.00 H new ATOM 0 HA LEU X 13 -0.705 1.431 1.803 1.00 0.00 H new ATOM 0 HB2 LEU X 13 1.603 1.865 0.981 1.00 0.00 H new ATOM 0 HB3 LEU X 13 1.068 1.577 -0.662 1.00 0.00 H new ATOM 0 HG LEU X 13 -0.487 3.521 -0.470 1.00 0.00 H new ATOM 0 HD11 LEU X 13 -0.184 5.098 1.398 1.00 0.00 H new ATOM 0 HD12 LEU X 13 -0.785 3.519 1.958 1.00 0.00 H new ATOM 0 HD13 LEU X 13 0.927 3.950 2.182 1.00 0.00 H new ATOM 0 HD21 LEU X 13 1.270 5.245 -0.592 1.00 0.00 H new ATOM 0 HD22 LEU X 13 2.436 4.101 0.114 1.00 0.00 H new ATOM 0 HD23 LEU X 13 1.726 3.775 -1.485 1.00 0.00 H new ATOM 230 N TRP X 14 -1.602 0.117 -1.032 1.00 0.00 N ATOM 231 CA TRP X 14 -2.640 0.071 -2.051 1.00 0.00 C ATOM 232 C TRP X 14 -3.886 -0.642 -1.532 1.00 0.00 C ATOM 233 O TRP X 14 -4.998 -0.111 -1.613 1.00 0.00 O ATOM 234 CB TRP X 14 -2.109 -0.633 -3.304 1.00 0.00 C ATOM 235 CG TRP X 14 -3.127 -0.778 -4.397 1.00 0.00 C ATOM 236 CD1 TRP X 14 -3.471 0.160 -5.329 1.00 0.00 C ATOM 237 CD2 TRP X 14 -3.929 -1.934 -4.674 1.00 0.00 C ATOM 238 NE1 TRP X 14 -4.443 -0.341 -6.162 1.00 0.00 N ATOM 239 CE2 TRP X 14 -4.739 -1.623 -5.781 1.00 0.00 C ATOM 240 CE3 TRP X 14 -4.042 -3.199 -4.091 1.00 0.00 C ATOM 241 CZ2 TRP X 14 -5.649 -2.528 -6.313 1.00 0.00 C ATOM 242 CZ3 TRP X 14 -4.944 -4.098 -4.624 1.00 0.00 C ATOM 243 CH2 TRP X 14 -5.738 -3.757 -5.725 1.00 0.00 C ATOM 0 H TRP X 14 -0.926 -0.645 -1.084 1.00 0.00 H new ATOM 0 HA TRP X 14 -2.918 1.094 -2.305 1.00 0.00 H new ATOM 0 HB2 TRP X 14 -1.255 -0.075 -3.688 1.00 0.00 H new ATOM 0 HB3 TRP X 14 -1.745 -1.622 -3.026 1.00 0.00 H new ATOM 0 HD1 TRP X 14 -3.043 1.149 -5.401 1.00 0.00 H new ATOM 0 HE1 TRP X 14 -4.874 0.161 -6.938 1.00 0.00 H new ATOM 0 HE3 TRP X 14 -3.435 -3.468 -3.239 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 -6.264 -2.268 -7.162 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 -5.038 -5.080 -4.184 1.00 0.00 H new ATOM 0 HH2 TRP X 14 -6.436 -4.481 -6.118 1.00 0.00 H new ATOM 254 N LYS X 15 -3.691 -1.833 -0.970 1.00 0.00 N ATOM 255 CA LYS X 15 -4.810 -2.678 -0.555 1.00 0.00 C ATOM 256 C LYS X 15 -5.586 -2.066 0.609 1.00 0.00 C ATOM 257 O LYS X 15 -6.719 -2.457 0.880 1.00 0.00 O ATOM 258 CB LYS X 15 -4.317 -4.083 -0.185 1.00 0.00 C ATOM 259 CG LYS X 15 -3.343 -4.119 0.984 1.00 0.00 C ATOM 260 CD LYS X 15 -2.841 -5.533 1.230 1.00 0.00 C ATOM 261 CE LYS X 15 -1.813 -5.593 2.349 1.00 0.00 C ATOM 262 NZ LYS X 15 -2.398 -5.247 3.671 1.00 0.00 N ATOM 0 H LYS X 15 -2.771 -2.235 -0.791 1.00 0.00 H new ATOM 0 HA LYS X 15 -5.491 -2.752 -1.403 1.00 0.00 H new ATOM 0 HB2 LYS X 15 -5.179 -4.705 0.056 1.00 0.00 H new ATOM 0 HB3 LYS X 15 -3.837 -4.528 -1.057 1.00 0.00 H new ATOM 0 HG2 LYS X 15 -2.499 -3.460 0.780 1.00 0.00 H new ATOM 0 HG3 LYS X 15 -3.832 -3.741 1.882 1.00 0.00 H new ATOM 0 HD2 LYS X 15 -3.684 -6.177 1.479 1.00 0.00 H new ATOM 0 HD3 LYS X 15 -2.400 -5.925 0.313 1.00 0.00 H new ATOM 0 HE2 LYS X 15 -1.386 -6.595 2.394 1.00 0.00 H new ATOM 0 HE3 LYS X 15 -0.995 -4.908 2.125 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 -1.683 -5.383 4.414 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 -2.706 -4.254 3.665 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 -3.215 -5.862 3.861 1.00 0.00 H new ATOM 276 N ALA X 16 -4.987 -1.099 1.287 1.00 0.00 N ATOM 277 CA ALA X 16 -5.634 -0.456 2.420 1.00 0.00 C ATOM 278 C ALA X 16 -6.254 0.874 2.023 1.00 0.00 C ATOM 279 O ALA X 16 -7.107 1.405 2.732 1.00 0.00 O ATOM 280 CB ALA X 16 -4.637 -0.256 3.545 1.00 0.00 C ATOM 0 H ALA X 16 -4.056 -0.743 1.073 1.00 0.00 H new ATOM 0 HA ALA X 16 -6.436 -1.108 2.765 1.00 0.00 H new ATOM 0 HB1 ALA X 16 -5.132 0.226 4.388 1.00 0.00 H new ATOM 0 HB2 ALA X 16 -4.244 -1.223 3.859 1.00 0.00 H new ATOM 0 HB3 ALA X 16 -3.817 0.373 3.197 1.00 0.00 H new ATOM 286 N LEU X 17 -5.848 1.400 0.879 1.00 0.00 N ATOM 287 CA LEU X 17 -6.308 2.705 0.454 1.00 0.00 C ATOM 288 C LEU X 17 -7.647 2.574 -0.244 1.00 0.00 C ATOM 289 O LEU X 17 -8.609 3.253 0.093 1.00 0.00 O ATOM 290 CB LEU X 17 -5.287 3.353 -0.482 1.00 0.00 C ATOM 291 CG LEU X 17 -5.633 4.769 -0.936 1.00 0.00 C ATOM 292 CD1 LEU X 17 -5.686 5.710 0.254 1.00 0.00 C ATOM 293 CD2 LEU X 17 -4.624 5.257 -1.961 1.00 0.00 C ATOM 0 H LEU X 17 -5.204 0.943 0.233 1.00 0.00 H new ATOM 0 HA LEU X 17 -6.423 3.341 1.332 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -4.320 3.375 0.020 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -5.174 2.723 -1.364 1.00 0.00 H new ATOM 0 HG LEU X 17 -6.618 4.753 -1.403 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -5.934 6.715 -0.088 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -6.447 5.367 0.955 1.00 0.00 H new ATOM 0 HD13 LEU X 17 -4.715 5.724 0.750 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -4.884 6.268 -2.275 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -3.628 5.260 -1.518 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -4.635 4.594 -2.826 1.00 0.00 H new ATOM 305 N ALA X 18 -7.709 1.648 -1.183 1.00 0.00 N ATOM 306 CA ALA X 18 -8.895 1.474 -1.995 1.00 0.00 C ATOM 307 C ALA X 18 -9.942 0.670 -1.243 1.00 0.00 C ATOM 308 O ALA X 18 -11.116 0.649 -1.614 1.00 0.00 O ATOM 309 CB ALA X 18 -8.544 0.801 -3.314 1.00 0.00 C ATOM 0 H ALA X 18 -6.949 1.004 -1.401 1.00 0.00 H new ATOM 0 HA ALA X 18 -9.312 2.457 -2.213 1.00 0.00 H new ATOM 0 HB1 ALA X 18 -9.447 0.678 -3.912 1.00 0.00 H new ATOM 0 HB2 ALA X 18 -7.830 1.418 -3.859 1.00 0.00 H new ATOM 0 HB3 ALA X 18 -8.103 -0.176 -3.118 1.00 0.00 H new ATOM 315 N LEU X 19 -9.510 0.024 -0.168 1.00 0.00 N ATOM 316 CA LEU X 19 -10.390 -0.813 0.627 1.00 0.00 C ATOM 317 C LEU X 19 -11.514 0.012 1.244 1.00 0.00 C ATOM 318 O LEU X 19 -12.687 -0.301 1.064 1.00 0.00 O ATOM 319 CB LEU X 19 -9.591 -1.522 1.726 1.00 0.00 C ATOM 320 CG LEU X 19 -10.388 -2.502 2.589 1.00 0.00 C ATOM 321 CD1 LEU X 19 -11.016 -3.590 1.730 1.00 0.00 C ATOM 322 CD2 LEU X 19 -9.493 -3.115 3.657 1.00 0.00 C ATOM 0 H LEU X 19 -8.549 0.066 0.172 1.00 0.00 H new ATOM 0 HA LEU X 19 -10.836 -1.561 -0.029 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -8.766 -2.062 1.261 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -9.151 -0.766 2.377 1.00 0.00 H new ATOM 0 HG LEU X 19 -11.190 -1.952 3.081 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -11.578 -4.276 2.364 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -11.688 -3.136 1.002 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -10.232 -4.139 1.208 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -10.074 -3.810 4.263 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -8.671 -3.649 3.180 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -9.093 -2.326 4.293 1.00 0.00 H new ATOM 334 N LYS X 20 -11.155 1.090 1.927 1.00 0.00 N ATOM 335 CA LYS X 20 -12.140 1.857 2.691 1.00 0.00 C ATOM 336 C LYS X 20 -12.635 3.085 1.937 1.00 0.00 C ATOM 337 O LYS X 20 -13.425 3.865 2.467 1.00 0.00 O ATOM 338 CB LYS X 20 -11.575 2.279 4.049 1.00 0.00 C ATOM 339 CG LYS X 20 -11.919 1.325 5.184 1.00 0.00 C ATOM 340 CD LYS X 20 -11.204 -0.008 5.052 1.00 0.00 C ATOM 341 CE LYS X 20 -11.646 -0.985 6.132 1.00 0.00 C ATOM 342 NZ LYS X 20 -11.425 -0.451 7.504 1.00 0.00 N ATOM 0 H LYS X 20 -10.203 1.453 1.971 1.00 0.00 H new ATOM 0 HA LYS X 20 -12.992 1.195 2.845 1.00 0.00 H new ATOM 0 HB2 LYS X 20 -10.491 2.359 3.971 1.00 0.00 H new ATOM 0 HB3 LYS X 20 -11.951 3.272 4.295 1.00 0.00 H new ATOM 0 HG2 LYS X 20 -11.653 1.785 6.136 1.00 0.00 H new ATOM 0 HG3 LYS X 20 -12.996 1.157 5.201 1.00 0.00 H new ATOM 0 HD2 LYS X 20 -11.405 -0.435 4.069 1.00 0.00 H new ATOM 0 HD3 LYS X 20 -10.127 0.147 5.118 1.00 0.00 H new ATOM 0 HE2 LYS X 20 -12.703 -1.214 6.000 1.00 0.00 H new ATOM 0 HE3 LYS X 20 -11.100 -1.921 6.017 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 -11.596 -1.203 8.201 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 -10.445 -0.114 7.592 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 -12.079 0.338 7.679 1.00 0.00 H new ATOM 356 N LEU X 21 -12.180 3.265 0.709 1.00 0.00 N ATOM 357 CA LEU X 21 -12.619 4.407 -0.085 1.00 0.00 C ATOM 358 C LEU X 21 -13.779 4.030 -0.997 1.00 0.00 C ATOM 359 O LEU X 21 -14.473 4.901 -1.524 1.00 0.00 O ATOM 360 CB LEU X 21 -11.464 4.980 -0.907 1.00 0.00 C ATOM 361 CG LEU X 21 -10.368 5.670 -0.091 1.00 0.00 C ATOM 362 CD1 LEU X 21 -9.311 6.256 -1.010 1.00 0.00 C ATOM 363 CD2 LEU X 21 -10.964 6.750 0.801 1.00 0.00 C ATOM 0 H LEU X 21 -11.516 2.647 0.242 1.00 0.00 H new ATOM 0 HA LEU X 21 -12.964 5.175 0.608 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -11.013 4.172 -1.483 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -11.868 5.696 -1.623 1.00 0.00 H new ATOM 0 HG LEU X 21 -9.893 4.925 0.547 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -8.540 6.743 -0.413 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -8.862 5.459 -1.603 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -9.771 6.987 -1.674 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -10.169 7.229 1.373 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -11.467 7.495 0.184 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -11.683 6.301 1.485 1.00 0.00 H new ATOM 375 N LYS X 22 -13.995 2.735 -1.176 1.00 0.00 N ATOM 376 CA LYS X 22 -15.077 2.266 -2.032 1.00 0.00 C ATOM 377 C LYS X 22 -15.927 1.223 -1.318 1.00 0.00 C ATOM 378 O LYS X 22 -17.153 1.219 -1.443 1.00 0.00 O ATOM 379 CB LYS X 22 -14.527 1.704 -3.346 1.00 0.00 C ATOM 380 CG LYS X 22 -13.761 2.733 -4.161 1.00 0.00 C ATOM 381 CD LYS X 22 -13.423 2.220 -5.548 1.00 0.00 C ATOM 382 CE LYS X 22 -14.671 2.016 -6.389 1.00 0.00 C ATOM 383 NZ LYS X 22 -14.334 1.654 -7.790 1.00 0.00 N ATOM 0 H LYS X 22 -13.441 1.995 -0.744 1.00 0.00 H new ATOM 0 HA LYS X 22 -15.713 3.120 -2.264 1.00 0.00 H new ATOM 0 HB2 LYS X 22 -13.871 0.861 -3.127 1.00 0.00 H new ATOM 0 HB3 LYS X 22 -15.353 1.318 -3.943 1.00 0.00 H new ATOM 0 HG2 LYS X 22 -14.354 3.644 -4.246 1.00 0.00 H new ATOM 0 HG3 LYS X 22 -12.842 2.999 -3.638 1.00 0.00 H new ATOM 0 HD2 LYS X 22 -12.760 2.927 -6.046 1.00 0.00 H new ATOM 0 HD3 LYS X 22 -12.881 1.278 -5.466 1.00 0.00 H new ATOM 0 HE2 LYS X 22 -15.284 1.230 -5.947 1.00 0.00 H new ATOM 0 HE3 LYS X 22 -15.268 2.928 -6.382 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 -15.210 1.522 -8.335 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 -13.770 2.415 -8.219 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 -13.785 0.770 -7.798 1.00 0.00 H new ATOM 397 N LYS X 23 -15.283 0.342 -0.566 1.00 0.00 N ATOM 398 CA LYS X 23 -16.003 -0.666 0.190 1.00 0.00 C ATOM 399 C LYS X 23 -16.230 -0.188 1.619 1.00 0.00 C ATOM 400 O LYS X 23 -15.405 -0.415 2.504 1.00 0.00 O ATOM 401 CB LYS X 23 -15.251 -2.002 0.184 1.00 0.00 C ATOM 402 CG LYS X 23 -15.021 -2.569 -1.209 1.00 0.00 C ATOM 403 CD LYS X 23 -16.327 -2.736 -1.972 1.00 0.00 C ATOM 404 CE LYS X 23 -16.100 -3.395 -3.322 1.00 0.00 C ATOM 405 NZ LYS X 23 -15.644 -4.803 -3.182 1.00 0.00 N ATOM 0 H LYS X 23 -14.269 0.306 -0.465 1.00 0.00 H new ATOM 0 HA LYS X 23 -16.970 -0.824 -0.287 1.00 0.00 H new ATOM 0 HB2 LYS X 23 -14.287 -1.868 0.676 1.00 0.00 H new ATOM 0 HB3 LYS X 23 -15.812 -2.727 0.774 1.00 0.00 H new ATOM 0 HG2 LYS X 23 -14.356 -1.908 -1.766 1.00 0.00 H new ATOM 0 HG3 LYS X 23 -14.519 -3.534 -1.131 1.00 0.00 H new ATOM 0 HD2 LYS X 23 -17.020 -3.338 -1.384 1.00 0.00 H new ATOM 0 HD3 LYS X 23 -16.794 -1.761 -2.115 1.00 0.00 H new ATOM 0 HE2 LYS X 23 -17.024 -3.368 -3.899 1.00 0.00 H new ATOM 0 HE3 LYS X 23 -15.358 -2.827 -3.883 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 -15.727 -5.288 -4.098 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 -14.651 -4.817 -2.872 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 -16.234 -5.291 -2.478 1.00 0.00 H new ATOM 419 N ALA X 24 -17.348 0.486 1.830 1.00 0.00 N ATOM 420 CA ALA X 24 -17.688 1.021 3.134 1.00 0.00 C ATOM 421 C ALA X 24 -19.177 0.845 3.390 1.00 0.00 C ATOM 422 O ALA X 24 -19.551 -0.088 4.127 1.00 0.00 O ATOM 423 CB ALA X 24 -17.299 2.490 3.225 1.00 0.00 C ATOM 424 OXT ALA X 24 -19.973 1.611 2.809 1.00 0.00 O ATOM 0 H ALA X 24 -18.041 0.676 1.106 1.00 0.00 H new ATOM 0 HA ALA X 24 -17.133 0.475 3.897 1.00 0.00 H new ATOM 0 HB1 ALA X 24 -17.561 2.875 4.210 1.00 0.00 H new ATOM 0 HB2 ALA X 24 -16.225 2.592 3.069 1.00 0.00 H new ATOM 0 HB3 ALA X 24 -17.832 3.056 2.461 1.00 0.00 H new TER 430 ALA X 24