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+ 165:sc= -1.63 (180deg=-2.1) USER MOD Single : X 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 2 LYS NZ :NH3+ 167:sc= -0.0326 (180deg=-0.236) USER MOD Single : X 4 LYS NZ :NH3+ -165:sc= -0.0259 (180deg=-0.231) USER MOD Single : X 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 15 LYS NZ :NH3+ -162:sc= -0.0443 (180deg=-0.329) USER MOD Single : X 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 22 LYS NZ :NH3+ 161:sc= -0.141 (180deg=-0.659) USER MOD Single : X 23 LYS NZ :NH3+ 153:sc= 1.29 (180deg=0.711) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS X 1 11.260 -1.124 12.336 1.00 0.00 N ATOM 2 CA LYS X 1 10.612 0.085 11.785 1.00 0.00 C ATOM 3 C LYS X 1 10.770 0.158 10.263 1.00 0.00 C ATOM 4 O LYS X 1 9.778 0.262 9.538 1.00 0.00 O ATOM 5 CB LYS X 1 11.156 1.372 12.438 1.00 0.00 C ATOM 6 CG LYS X 1 12.675 1.529 12.420 1.00 0.00 C ATOM 7 CD LYS X 1 13.344 0.753 13.548 1.00 0.00 C ATOM 8 CE LYS X 1 14.851 0.942 13.545 1.00 0.00 C ATOM 9 NZ LYS X 1 15.500 0.194 14.649 1.00 0.00 N ATOM 0 H1 LYS X 1 11.362 -1.024 13.366 1.00 0.00 H new ATOM 0 H2 LYS X 1 10.676 -1.958 12.125 1.00 0.00 H new ATOM 0 H3 LYS X 1 12.199 -1.241 11.905 1.00 0.00 H new ATOM 0 HA LYS X 1 9.550 0.009 12.019 1.00 0.00 H new ATOM 0 HB2 LYS X 1 10.714 2.230 11.932 1.00 0.00 H new ATOM 0 HB3 LYS X 1 10.817 1.404 13.474 1.00 0.00 H new ATOM 0 HG2 LYS X 1 13.064 1.183 11.462 1.00 0.00 H new ATOM 0 HG3 LYS X 1 12.931 2.585 12.505 1.00 0.00 H new ATOM 0 HD2 LYS X 1 12.938 1.081 14.505 1.00 0.00 H new ATOM 0 HD3 LYS X 1 13.110 -0.307 13.449 1.00 0.00 H new ATOM 0 HE2 LYS X 1 15.258 0.608 12.591 1.00 0.00 H new ATOM 0 HE3 LYS X 1 15.085 2.003 13.637 1.00 0.00 H new ATOM 0 HZ1 LYS X 1 16.528 0.347 14.615 1.00 0.00 H new ATOM 0 HZ2 LYS X 1 15.130 0.531 15.561 1.00 0.00 H new ATOM 0 HZ3 LYS X 1 15.298 -0.821 14.547 1.00 0.00 H new ATOM 25 N LYS X 2 12.007 0.055 9.769 1.00 0.00 N ATOM 26 CA LYS X 2 12.289 0.309 8.357 1.00 0.00 C ATOM 27 C LYS X 2 12.080 -0.925 7.490 1.00 0.00 C ATOM 28 O LYS X 2 12.937 -1.286 6.682 1.00 0.00 O ATOM 29 CB LYS X 2 13.710 0.837 8.176 1.00 0.00 C ATOM 30 CG LYS X 2 13.922 2.218 8.772 1.00 0.00 C ATOM 31 CD LYS X 2 15.229 2.831 8.302 1.00 0.00 C ATOM 32 CE LYS X 2 15.243 3.033 6.791 1.00 0.00 C ATOM 33 NZ LYS X 2 14.148 3.933 6.336 1.00 0.00 N ATOM 0 H LYS X 2 12.824 -0.201 10.324 1.00 0.00 H new ATOM 0 HA LYS X 2 11.577 1.066 8.028 1.00 0.00 H new ATOM 0 HB2 LYS X 2 14.410 0.140 8.636 1.00 0.00 H new ATOM 0 HB3 LYS X 2 13.945 0.869 7.112 1.00 0.00 H new ATOM 0 HG2 LYS X 2 13.093 2.868 8.492 1.00 0.00 H new ATOM 0 HG3 LYS X 2 13.921 2.150 9.860 1.00 0.00 H new ATOM 0 HD2 LYS X 2 15.382 3.789 8.799 1.00 0.00 H new ATOM 0 HD3 LYS X 2 16.059 2.186 8.591 1.00 0.00 H new ATOM 0 HE2 LYS X 2 16.204 3.451 6.491 1.00 0.00 H new ATOM 0 HE3 LYS X 2 15.147 2.067 6.296 1.00 0.00 H new ATOM 0 HZ1 LYS X 2 14.320 4.219 5.351 1.00 0.00 H new ATOM 0 HZ2 LYS X 2 13.239 3.432 6.397 1.00 0.00 H new ATOM 0 HZ3 LYS X 2 14.119 4.778 6.942 1.00 0.00 H new ATOM 47 N LEU X 3 10.944 -1.570 7.667 1.00 0.00 N ATOM 48 CA LEU X 3 10.529 -2.639 6.777 1.00 0.00 C ATOM 49 C LEU X 3 9.231 -2.236 6.097 1.00 0.00 C ATOM 50 O LEU X 3 9.247 -1.678 5.002 1.00 0.00 O ATOM 51 CB LEU X 3 10.367 -3.976 7.516 1.00 0.00 C ATOM 52 CG LEU X 3 11.664 -4.754 7.781 1.00 0.00 C ATOM 53 CD1 LEU X 3 12.536 -4.041 8.799 1.00 0.00 C ATOM 54 CD2 LEU X 3 11.348 -6.166 8.250 1.00 0.00 C ATOM 0 H LEU X 3 10.288 -1.372 8.423 1.00 0.00 H new ATOM 0 HA LEU X 3 11.308 -2.791 6.029 1.00 0.00 H new ATOM 0 HB2 LEU X 3 9.879 -3.785 8.471 1.00 0.00 H new ATOM 0 HB3 LEU X 3 9.697 -4.611 6.937 1.00 0.00 H new ATOM 0 HG LEU X 3 12.219 -4.810 6.845 1.00 0.00 H new ATOM 0 HD11 LEU X 3 13.447 -4.617 8.965 1.00 0.00 H new ATOM 0 HD12 LEU X 3 12.796 -3.051 8.425 1.00 0.00 H new ATOM 0 HD13 LEU X 3 11.992 -3.943 9.739 1.00 0.00 H new ATOM 0 HD21 LEU X 3 12.277 -6.705 8.434 1.00 0.00 H new ATOM 0 HD22 LEU X 3 10.766 -6.122 9.171 1.00 0.00 H new ATOM 0 HD23 LEU X 3 10.774 -6.684 7.482 1.00 0.00 H new ATOM 66 N LYS X 4 8.110 -2.474 6.764 1.00 0.00 N ATOM 67 CA LYS X 4 6.820 -2.038 6.246 1.00 0.00 C ATOM 68 C LYS X 4 6.070 -1.198 7.276 1.00 0.00 C ATOM 69 O LYS X 4 5.040 -0.601 6.964 1.00 0.00 O ATOM 70 CB LYS X 4 5.967 -3.235 5.807 1.00 0.00 C ATOM 71 CG LYS X 4 5.755 -4.276 6.891 1.00 0.00 C ATOM 72 CD LYS X 4 4.786 -5.354 6.435 1.00 0.00 C ATOM 73 CE LYS X 4 4.694 -6.493 7.436 1.00 0.00 C ATOM 74 NZ LYS X 4 5.968 -7.251 7.532 1.00 0.00 N ATOM 0 H LYS X 4 8.067 -2.963 7.658 1.00 0.00 H new ATOM 0 HA LYS X 4 7.010 -1.416 5.371 1.00 0.00 H new ATOM 0 HB2 LYS X 4 4.995 -2.872 5.472 1.00 0.00 H new ATOM 0 HB3 LYS X 4 6.442 -3.711 4.949 1.00 0.00 H new ATOM 0 HG2 LYS X 4 6.710 -4.730 7.155 1.00 0.00 H new ATOM 0 HG3 LYS X 4 5.371 -3.795 7.791 1.00 0.00 H new ATOM 0 HD2 LYS X 4 3.798 -4.917 6.291 1.00 0.00 H new ATOM 0 HD3 LYS X 4 5.106 -5.745 5.469 1.00 0.00 H new ATOM 0 HE2 LYS X 4 4.434 -6.094 8.417 1.00 0.00 H new ATOM 0 HE3 LYS X 4 3.891 -7.169 7.144 1.00 0.00 H new ATOM 0 HZ1 LYS X 4 5.798 -8.155 8.018 1.00 0.00 H new ATOM 0 HZ2 LYS X 4 6.335 -7.435 6.577 1.00 0.00 H new ATOM 0 HZ3 LYS X 4 6.663 -6.694 8.069 1.00 0.00 H new ATOM 88 N LEU X 5 6.599 -1.132 8.492 1.00 0.00 N ATOM 89 CA LEU X 5 5.952 -0.381 9.561 1.00 0.00 C ATOM 90 C LEU X 5 6.077 1.116 9.305 1.00 0.00 C ATOM 91 O LEU X 5 5.087 1.842 9.324 1.00 0.00 O ATOM 92 CB LEU X 5 6.565 -0.748 10.915 1.00 0.00 C ATOM 93 CG LEU X 5 5.853 -0.153 12.134 1.00 0.00 C ATOM 94 CD1 LEU X 5 4.405 -0.615 12.195 1.00 0.00 C ATOM 95 CD2 LEU X 5 6.582 -0.529 13.413 1.00 0.00 C ATOM 0 H LEU X 5 7.471 -1.588 8.762 1.00 0.00 H new ATOM 0 HA LEU X 5 4.894 -0.641 9.580 1.00 0.00 H new ATOM 0 HB2 LEU X 5 6.571 -1.834 11.011 1.00 0.00 H new ATOM 0 HB3 LEU X 5 7.605 -0.421 10.926 1.00 0.00 H new ATOM 0 HG LEU X 5 5.862 0.932 12.034 1.00 0.00 H new ATOM 0 HD11 LEU X 5 3.921 -0.179 13.069 1.00 0.00 H new ATOM 0 HD12 LEU X 5 3.883 -0.295 11.293 1.00 0.00 H new ATOM 0 HD13 LEU X 5 4.373 -1.702 12.266 1.00 0.00 H new ATOM 0 HD21 LEU X 5 6.062 -0.098 14.268 1.00 0.00 H new ATOM 0 HD22 LEU X 5 6.606 -1.614 13.512 1.00 0.00 H new ATOM 0 HD23 LEU X 5 7.602 -0.145 13.377 1.00 0.00 H new ATOM 107 N ALA X 6 7.295 1.569 9.032 1.00 0.00 N ATOM 108 CA ALA X 6 7.532 2.963 8.676 1.00 0.00 C ATOM 109 C ALA X 6 7.340 3.167 7.178 1.00 0.00 C ATOM 110 O ALA X 6 7.957 4.042 6.568 1.00 0.00 O ATOM 111 CB ALA X 6 8.929 3.394 9.098 1.00 0.00 C ATOM 0 H ALA X 6 8.135 0.990 9.050 1.00 0.00 H new ATOM 0 HA ALA X 6 6.809 3.582 9.206 1.00 0.00 H new ATOM 0 HB1 ALA X 6 9.086 4.437 8.824 1.00 0.00 H new ATOM 0 HB2 ALA X 6 9.034 3.283 10.177 1.00 0.00 H new ATOM 0 HB3 ALA X 6 9.669 2.771 8.596 1.00 0.00 H new ATOM 117 N LEU X 7 6.483 2.349 6.595 1.00 0.00 N ATOM 118 CA LEU X 7 6.218 2.411 5.168 1.00 0.00 C ATOM 119 C LEU X 7 4.719 2.471 4.921 1.00 0.00 C ATOM 120 O LEU X 7 4.221 3.399 4.288 1.00 0.00 O ATOM 121 CB LEU X 7 6.830 1.198 4.460 1.00 0.00 C ATOM 122 CG LEU X 7 6.709 1.192 2.934 1.00 0.00 C ATOM 123 CD1 LEU X 7 7.441 2.384 2.332 1.00 0.00 C ATOM 124 CD2 LEU X 7 7.255 -0.113 2.369 1.00 0.00 C ATOM 0 H LEU X 7 5.956 1.630 7.090 1.00 0.00 H new ATOM 0 HA LEU X 7 6.676 3.313 4.762 1.00 0.00 H new ATOM 0 HB2 LEU X 7 7.886 1.141 4.723 1.00 0.00 H new ATOM 0 HB3 LEU X 7 6.356 0.296 4.848 1.00 0.00 H new ATOM 0 HG LEU X 7 5.655 1.272 2.669 1.00 0.00 H new ATOM 0 HD11 LEU X 7 7.343 2.361 1.247 1.00 0.00 H new ATOM 0 HD12 LEU X 7 7.009 3.308 2.716 1.00 0.00 H new ATOM 0 HD13 LEU X 7 8.496 2.337 2.602 1.00 0.00 H new ATOM 0 HD21 LEU X 7 7.164 -0.106 1.283 1.00 0.00 H new ATOM 0 HD22 LEU X 7 8.304 -0.218 2.644 1.00 0.00 H new ATOM 0 HD23 LEU X 7 6.688 -0.951 2.775 1.00 0.00 H new ATOM 136 N ALA X 8 4.001 1.488 5.445 1.00 0.00 N ATOM 137 CA ALA X 8 2.556 1.435 5.295 1.00 0.00 C ATOM 138 C ALA X 8 1.866 1.994 6.534 1.00 0.00 C ATOM 139 O ALA X 8 0.764 1.576 6.887 1.00 0.00 O ATOM 140 CB ALA X 8 2.103 0.009 5.032 1.00 0.00 C ATOM 0 H ALA X 8 4.398 0.715 5.979 1.00 0.00 H new ATOM 0 HA ALA X 8 2.276 2.051 4.440 1.00 0.00 H new ATOM 0 HB1 ALA X 8 1.019 -0.014 4.922 1.00 0.00 H new ATOM 0 HB2 ALA X 8 2.568 -0.358 4.117 1.00 0.00 H new ATOM 0 HB3 ALA X 8 2.396 -0.626 5.868 1.00 0.00 H new ATOM 146 N LYS X 9 2.523 2.944 7.186 1.00 0.00 N ATOM 147 CA LYS X 9 2.007 3.556 8.402 1.00 0.00 C ATOM 148 C LYS X 9 0.846 4.483 8.069 1.00 0.00 C ATOM 149 O LYS X 9 1.045 5.656 7.760 1.00 0.00 O ATOM 150 CB LYS X 9 3.121 4.330 9.110 1.00 0.00 C ATOM 151 CG LYS X 9 2.717 4.916 10.453 1.00 0.00 C ATOM 152 CD LYS X 9 3.848 5.735 11.051 1.00 0.00 C ATOM 153 CE LYS X 9 5.062 4.876 11.381 1.00 0.00 C ATOM 154 NZ LYS X 9 6.238 5.702 11.764 1.00 0.00 N ATOM 0 H LYS X 9 3.427 3.311 6.887 1.00 0.00 H new ATOM 0 HA LYS X 9 1.646 2.773 9.069 1.00 0.00 H new ATOM 0 HB2 LYS X 9 3.972 3.666 9.258 1.00 0.00 H new ATOM 0 HB3 LYS X 9 3.456 5.138 8.460 1.00 0.00 H new ATOM 0 HG2 LYS X 9 1.834 5.544 10.329 1.00 0.00 H new ATOM 0 HG3 LYS X 9 2.444 4.113 11.137 1.00 0.00 H new ATOM 0 HD2 LYS X 9 4.138 6.518 10.351 1.00 0.00 H new ATOM 0 HD3 LYS X 9 3.497 6.230 11.956 1.00 0.00 H new ATOM 0 HE2 LYS X 9 4.815 4.196 12.196 1.00 0.00 H new ATOM 0 HE3 LYS X 9 5.316 4.260 10.518 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 7.043 5.080 11.981 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 6.490 6.333 10.977 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 6.004 6.271 12.603 1.00 0.00 H new ATOM 168 N LEU X 10 -0.356 3.921 8.094 1.00 0.00 N ATOM 169 CA LEU X 10 -1.593 4.652 7.793 1.00 0.00 C ATOM 170 C LEU X 10 -1.666 5.019 6.312 1.00 0.00 C ATOM 171 O LEU X 10 -2.608 5.676 5.867 1.00 0.00 O ATOM 172 CB LEU X 10 -1.742 5.916 8.661 1.00 0.00 C ATOM 173 CG LEU X 10 -2.195 5.688 10.111 1.00 0.00 C ATOM 174 CD1 LEU X 10 -1.128 4.970 10.924 1.00 0.00 C ATOM 175 CD2 LEU X 10 -2.558 7.015 10.761 1.00 0.00 C ATOM 0 H LEU X 10 -0.507 2.939 8.325 1.00 0.00 H new ATOM 0 HA LEU X 10 -2.421 3.984 8.031 1.00 0.00 H new ATOM 0 HB2 LEU X 10 -0.784 6.436 8.678 1.00 0.00 H new ATOM 0 HB3 LEU X 10 -2.457 6.582 8.178 1.00 0.00 H new ATOM 0 HG LEU X 10 -3.078 5.049 10.090 1.00 0.00 H new ATOM 0 HD11 LEU X 10 -1.483 4.826 11.944 1.00 0.00 H new ATOM 0 HD12 LEU X 10 -0.918 4.000 10.473 1.00 0.00 H new ATOM 0 HD13 LEU X 10 -0.217 5.569 10.938 1.00 0.00 H new ATOM 0 HD21 LEU X 10 -2.878 6.841 11.789 1.00 0.00 H new ATOM 0 HD22 LEU X 10 -1.688 7.672 10.758 1.00 0.00 H new ATOM 0 HD23 LEU X 10 -3.369 7.484 10.203 1.00 0.00 H new ATOM 187 N ALA X 11 -0.677 4.575 5.550 1.00 0.00 N ATOM 188 CA ALA X 11 -0.638 4.819 4.115 1.00 0.00 C ATOM 189 C ALA X 11 -0.265 3.541 3.368 1.00 0.00 C ATOM 190 O ALA X 11 0.848 3.408 2.864 1.00 0.00 O ATOM 191 CB ALA X 11 0.345 5.939 3.795 1.00 0.00 C ATOM 0 H ALA X 11 0.115 4.040 5.905 1.00 0.00 H new ATOM 0 HA ALA X 11 -1.630 5.129 3.786 1.00 0.00 H new ATOM 0 HB1 ALA X 11 0.364 6.110 2.719 1.00 0.00 H new ATOM 0 HB2 ALA X 11 0.034 6.852 4.302 1.00 0.00 H new ATOM 0 HB3 ALA X 11 1.341 5.657 4.135 1.00 0.00 H new ATOM 197 N PRO X 12 -1.199 2.576 3.295 1.00 0.00 N ATOM 198 CA PRO X 12 -0.974 1.287 2.633 1.00 0.00 C ATOM 199 C PRO X 12 -0.970 1.407 1.117 1.00 0.00 C ATOM 200 O PRO X 12 -0.574 0.469 0.424 1.00 0.00 O ATOM 201 CB PRO X 12 -2.156 0.421 3.102 1.00 0.00 C ATOM 202 CG PRO X 12 -2.842 1.215 4.167 1.00 0.00 C ATOM 203 CD PRO X 12 -2.550 2.652 3.861 1.00 0.00 C ATOM 0 HA PRO X 12 -0.000 0.869 2.888 1.00 0.00 H new ATOM 0 HB2 PRO X 12 -2.834 0.205 2.277 1.00 0.00 H new ATOM 0 HB3 PRO X 12 -1.810 -0.537 3.490 1.00 0.00 H new ATOM 0 HG2 PRO X 12 -3.915 1.026 4.165 1.00 0.00 H new ATOM 0 HG3 PRO X 12 -2.472 0.943 5.156 1.00 0.00 H new ATOM 0 HD2 PRO X 12 -3.265 3.072 3.154 1.00 0.00 H new ATOM 0 HD3 PRO X 12 -2.583 3.274 4.755 1.00 0.00 H new ATOM 211 N LEU X 13 -1.416 2.564 0.622 1.00 0.00 N ATOM 212 CA LEU X 13 -1.466 2.863 -0.815 1.00 0.00 C ATOM 213 C LEU X 13 -2.489 1.990 -1.535 1.00 0.00 C ATOM 214 O LEU X 13 -3.477 2.487 -2.070 1.00 0.00 O ATOM 215 CB LEU X 13 -0.084 2.708 -1.459 1.00 0.00 C ATOM 216 CG LEU X 13 0.991 3.651 -0.918 1.00 0.00 C ATOM 217 CD1 LEU X 13 2.325 3.365 -1.582 1.00 0.00 C ATOM 218 CD2 LEU X 13 0.592 5.101 -1.145 1.00 0.00 C ATOM 0 H LEU X 13 -1.755 3.326 1.209 1.00 0.00 H new ATOM 0 HA LEU X 13 -1.780 3.902 -0.917 1.00 0.00 H new ATOM 0 HB2 LEU X 13 0.252 1.680 -1.320 1.00 0.00 H new ATOM 0 HB3 LEU X 13 -0.180 2.869 -2.533 1.00 0.00 H new ATOM 0 HG LEU X 13 1.089 3.482 0.154 1.00 0.00 H new ATOM 0 HD11 LEU X 13 3.081 4.044 -1.187 1.00 0.00 H new ATOM 0 HD12 LEU X 13 2.620 2.336 -1.378 1.00 0.00 H new ATOM 0 HD13 LEU X 13 2.234 3.510 -2.659 1.00 0.00 H new ATOM 0 HD21 LEU X 13 1.369 5.758 -0.754 1.00 0.00 H new ATOM 0 HD22 LEU X 13 0.468 5.281 -2.213 1.00 0.00 H new ATOM 0 HD23 LEU X 13 -0.348 5.304 -0.631 1.00 0.00 H new ATOM 230 N TRP X 14 -2.258 0.690 -1.530 1.00 0.00 N ATOM 231 CA TRP X 14 -3.125 -0.251 -2.217 1.00 0.00 C ATOM 232 C TRP X 14 -3.919 -1.077 -1.208 1.00 0.00 C ATOM 233 O TRP X 14 -5.134 -1.226 -1.333 1.00 0.00 O ATOM 234 CB TRP X 14 -2.282 -1.173 -3.108 1.00 0.00 C ATOM 235 CG TRP X 14 -3.083 -1.969 -4.102 1.00 0.00 C ATOM 236 CD1 TRP X 14 -3.943 -2.996 -3.839 1.00 0.00 C ATOM 237 CD2 TRP X 14 -3.077 -1.807 -5.524 1.00 0.00 C ATOM 238 NE1 TRP X 14 -4.483 -3.471 -5.009 1.00 0.00 N ATOM 239 CE2 TRP X 14 -3.963 -2.763 -6.057 1.00 0.00 C ATOM 240 CE3 TRP X 14 -2.407 -0.944 -6.399 1.00 0.00 C ATOM 241 CZ2 TRP X 14 -4.194 -2.880 -7.427 1.00 0.00 C ATOM 242 CZ3 TRP X 14 -2.640 -1.060 -7.756 1.00 0.00 C ATOM 243 CH2 TRP X 14 -3.527 -2.022 -8.258 1.00 0.00 C ATOM 0 H TRP X 14 -1.468 0.257 -1.052 1.00 0.00 H new ATOM 0 HA TRP X 14 -3.828 0.304 -2.838 1.00 0.00 H new ATOM 0 HB2 TRP X 14 -1.551 -0.570 -3.647 1.00 0.00 H new ATOM 0 HB3 TRP X 14 -1.723 -1.861 -2.474 1.00 0.00 H new ATOM 0 HD1 TRP X 14 -4.166 -3.379 -2.854 1.00 0.00 H new ATOM 0 HE1 TRP X 14 -5.162 -4.229 -5.084 1.00 0.00 H new ATOM 0 HE3 TRP X 14 -1.721 -0.201 -6.020 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 -4.875 -3.621 -7.818 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 -2.130 -0.399 -8.441 1.00 0.00 H new ATOM 0 HH2 TRP X 14 -3.687 -2.087 -9.324 1.00 0.00 H new ATOM 254 N LYS X 15 -3.221 -1.557 -0.180 1.00 0.00 N ATOM 255 CA LYS X 15 -3.763 -2.556 0.745 1.00 0.00 C ATOM 256 C LYS X 15 -5.041 -2.092 1.446 1.00 0.00 C ATOM 257 O LYS X 15 -5.987 -2.863 1.591 1.00 0.00 O ATOM 258 CB LYS X 15 -2.702 -2.923 1.785 1.00 0.00 C ATOM 259 CG LYS X 15 -3.171 -3.941 2.807 1.00 0.00 C ATOM 260 CD LYS X 15 -2.057 -4.312 3.772 1.00 0.00 C ATOM 261 CE LYS X 15 -2.552 -5.256 4.855 1.00 0.00 C ATOM 262 NZ LYS X 15 -3.612 -4.631 5.688 1.00 0.00 N ATOM 0 H LYS X 15 -2.267 -1.267 0.036 1.00 0.00 H new ATOM 0 HA LYS X 15 -4.030 -3.430 0.151 1.00 0.00 H new ATOM 0 HB2 LYS X 15 -1.824 -3.316 1.272 1.00 0.00 H new ATOM 0 HB3 LYS X 15 -2.389 -2.018 2.305 1.00 0.00 H new ATOM 0 HG2 LYS X 15 -4.017 -3.537 3.363 1.00 0.00 H new ATOM 0 HG3 LYS X 15 -3.524 -4.836 2.295 1.00 0.00 H new ATOM 0 HD2 LYS X 15 -1.240 -4.781 3.224 1.00 0.00 H new ATOM 0 HD3 LYS X 15 -1.655 -3.409 4.231 1.00 0.00 H new ATOM 0 HE2 LYS X 15 -2.939 -6.165 4.396 1.00 0.00 H new ATOM 0 HE3 LYS X 15 -1.717 -5.551 5.490 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 -3.710 -5.159 6.579 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 -3.354 -3.645 5.896 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 -4.515 -4.651 5.173 1.00 0.00 H new ATOM 276 N ALA X 16 -5.073 -0.844 1.889 1.00 0.00 N ATOM 277 CA ALA X 16 -6.223 -0.350 2.633 1.00 0.00 C ATOM 278 C ALA X 16 -6.508 1.105 2.308 1.00 0.00 C ATOM 279 O ALA X 16 -6.816 1.906 3.189 1.00 0.00 O ATOM 280 CB ALA X 16 -6.007 -0.534 4.128 1.00 0.00 C ATOM 0 H ALA X 16 -4.327 -0.162 1.749 1.00 0.00 H new ATOM 0 HA ALA X 16 -7.093 -0.933 2.332 1.00 0.00 H new ATOM 0 HB1 ALA X 16 -6.876 -0.160 4.670 1.00 0.00 H new ATOM 0 HB2 ALA X 16 -5.870 -1.593 4.348 1.00 0.00 H new ATOM 0 HB3 ALA X 16 -5.120 0.019 4.438 1.00 0.00 H new ATOM 286 N LEU X 17 -6.396 1.444 1.038 1.00 0.00 N ATOM 287 CA LEU X 17 -6.772 2.768 0.582 1.00 0.00 C ATOM 288 C LEU X 17 -7.938 2.645 -0.383 1.00 0.00 C ATOM 289 O LEU X 17 -9.076 2.952 -0.037 1.00 0.00 O ATOM 290 CB LEU X 17 -5.593 3.483 -0.080 1.00 0.00 C ATOM 291 CG LEU X 17 -5.877 4.915 -0.541 1.00 0.00 C ATOM 292 CD1 LEU X 17 -6.262 5.788 0.641 1.00 0.00 C ATOM 293 CD2 LEU X 17 -4.669 5.492 -1.256 1.00 0.00 C ATOM 0 H LEU X 17 -6.049 0.824 0.306 1.00 0.00 H new ATOM 0 HA LEU X 17 -7.071 3.368 1.441 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -4.759 3.503 0.622 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -5.271 2.898 -0.941 1.00 0.00 H new ATOM 0 HG LEU X 17 -6.713 4.893 -1.240 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -6.460 6.802 0.295 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -7.157 5.385 1.115 1.00 0.00 H new ATOM 0 HD13 LEU X 17 -5.445 5.804 1.363 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -4.888 6.510 -1.577 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -3.815 5.501 -0.579 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -4.435 4.880 -2.127 1.00 0.00 H new ATOM 305 N ALA X 18 -7.657 2.137 -1.574 1.00 0.00 N ATOM 306 CA ALA X 18 -8.691 1.940 -2.580 1.00 0.00 C ATOM 307 C ALA X 18 -9.659 0.839 -2.159 1.00 0.00 C ATOM 308 O ALA X 18 -10.826 0.847 -2.539 1.00 0.00 O ATOM 309 CB ALA X 18 -8.061 1.612 -3.927 1.00 0.00 C ATOM 0 H ALA X 18 -6.722 1.854 -1.868 1.00 0.00 H new ATOM 0 HA ALA X 18 -9.257 2.867 -2.675 1.00 0.00 H new ATOM 0 HB1 ALA X 18 -8.845 1.467 -4.670 1.00 0.00 H new ATOM 0 HB2 ALA X 18 -7.415 2.434 -4.236 1.00 0.00 H new ATOM 0 HB3 ALA X 18 -7.471 0.700 -3.840 1.00 0.00 H new ATOM 315 N LEU X 19 -9.174 -0.087 -1.335 1.00 0.00 N ATOM 316 CA LEU X 19 -9.978 -1.228 -0.918 1.00 0.00 C ATOM 317 C LEU X 19 -10.927 -0.857 0.220 1.00 0.00 C ATOM 318 O LEU X 19 -11.820 -1.628 0.568 1.00 0.00 O ATOM 319 CB LEU X 19 -9.076 -2.389 -0.489 1.00 0.00 C ATOM 320 CG LEU X 19 -8.143 -2.930 -1.574 1.00 0.00 C ATOM 321 CD1 LEU X 19 -7.347 -4.112 -1.047 1.00 0.00 C ATOM 322 CD2 LEU X 19 -8.931 -3.332 -2.808 1.00 0.00 C ATOM 0 H LEU X 19 -8.232 -0.068 -0.945 1.00 0.00 H new ATOM 0 HA LEU X 19 -10.579 -1.538 -1.773 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -8.471 -2.063 0.357 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -9.706 -3.205 -0.135 1.00 0.00 H new ATOM 0 HG LEU X 19 -7.448 -2.138 -1.854 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -6.688 -4.485 -1.831 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -6.750 -3.796 -0.191 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -8.031 -4.903 -0.740 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -8.248 -3.714 -3.567 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -9.650 -4.107 -2.544 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -9.461 -2.464 -3.200 1.00 0.00 H new ATOM 334 N LYS X 20 -10.734 0.318 0.800 1.00 0.00 N ATOM 335 CA LYS X 20 -11.577 0.761 1.903 1.00 0.00 C ATOM 336 C LYS X 20 -12.362 2.008 1.517 1.00 0.00 C ATOM 337 O LYS X 20 -13.453 2.253 2.037 1.00 0.00 O ATOM 338 CB LYS X 20 -10.730 1.027 3.150 1.00 0.00 C ATOM 339 CG LYS X 20 -9.950 -0.193 3.628 1.00 0.00 C ATOM 340 CD LYS X 20 -10.876 -1.334 4.018 1.00 0.00 C ATOM 341 CE LYS X 20 -10.092 -2.566 4.446 1.00 0.00 C ATOM 342 NZ LYS X 20 -10.987 -3.654 4.919 1.00 0.00 N ATOM 0 H LYS X 20 -10.006 0.979 0.528 1.00 0.00 H new ATOM 0 HA LYS X 20 -12.288 -0.033 2.129 1.00 0.00 H new ATOM 0 HB2 LYS X 20 -10.030 1.836 2.938 1.00 0.00 H new ATOM 0 HB3 LYS X 20 -11.380 1.371 3.955 1.00 0.00 H new ATOM 0 HG2 LYS X 20 -9.275 -0.525 2.839 1.00 0.00 H new ATOM 0 HG3 LYS X 20 -9.331 0.082 4.482 1.00 0.00 H new ATOM 0 HD2 LYS X 20 -11.526 -1.014 4.832 1.00 0.00 H new ATOM 0 HD3 LYS X 20 -11.520 -1.586 3.175 1.00 0.00 H new ATOM 0 HE2 LYS X 20 -9.494 -2.926 3.608 1.00 0.00 H new ATOM 0 HE3 LYS X 20 -9.397 -2.296 5.241 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 -10.415 -4.476 5.202 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 -11.539 -3.320 5.734 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 -11.634 -3.929 4.153 1.00 0.00 H new ATOM 356 N LEU X 21 -11.804 2.778 0.589 1.00 0.00 N ATOM 357 CA LEU X 21 -12.446 3.991 0.096 1.00 0.00 C ATOM 358 C LEU X 21 -13.837 3.691 -0.460 1.00 0.00 C ATOM 359 O LEU X 21 -14.785 4.448 -0.238 1.00 0.00 O ATOM 360 CB LEU X 21 -11.577 4.637 -0.990 1.00 0.00 C ATOM 361 CG LEU X 21 -12.117 5.942 -1.585 1.00 0.00 C ATOM 362 CD1 LEU X 21 -12.149 7.044 -0.538 1.00 0.00 C ATOM 363 CD2 LEU X 21 -11.274 6.363 -2.777 1.00 0.00 C ATOM 0 H LEU X 21 -10.900 2.581 0.160 1.00 0.00 H new ATOM 0 HA LEU X 21 -12.556 4.682 0.932 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -10.590 4.831 -0.571 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -11.444 3.918 -1.799 1.00 0.00 H new ATOM 0 HG LEU X 21 -13.139 5.769 -1.922 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -12.536 7.960 -0.985 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -12.794 6.743 0.288 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -11.140 7.221 -0.165 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -11.667 7.291 -3.191 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -10.243 6.516 -2.458 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -11.306 5.584 -3.539 1.00 0.00 H new ATOM 375 N LYS X 22 -13.960 2.575 -1.158 1.00 0.00 N ATOM 376 CA LYS X 22 -15.218 2.211 -1.790 1.00 0.00 C ATOM 377 C LYS X 22 -15.989 1.210 -0.926 1.00 0.00 C ATOM 378 O LYS X 22 -16.705 0.345 -1.433 1.00 0.00 O ATOM 379 CB LYS X 22 -14.948 1.650 -3.189 1.00 0.00 C ATOM 380 CG LYS X 22 -16.182 1.598 -4.074 1.00 0.00 C ATOM 381 CD LYS X 22 -15.821 1.319 -5.522 1.00 0.00 C ATOM 382 CE LYS X 22 -17.046 1.385 -6.422 1.00 0.00 C ATOM 383 NZ LYS X 22 -17.788 2.666 -6.266 1.00 0.00 N ATOM 0 H LYS X 22 -13.205 1.905 -1.302 1.00 0.00 H new ATOM 0 HA LYS X 22 -15.840 3.101 -1.889 1.00 0.00 H new ATOM 0 HB2 LYS X 22 -14.188 2.261 -3.676 1.00 0.00 H new ATOM 0 HB3 LYS X 22 -14.536 0.645 -3.095 1.00 0.00 H new ATOM 0 HG2 LYS X 22 -16.858 0.824 -3.711 1.00 0.00 H new ATOM 0 HG3 LYS X 22 -16.718 2.545 -4.008 1.00 0.00 H new ATOM 0 HD2 LYS X 22 -15.080 2.043 -5.860 1.00 0.00 H new ATOM 0 HD3 LYS X 22 -15.362 0.333 -5.601 1.00 0.00 H new ATOM 0 HE2 LYS X 22 -16.738 1.269 -7.461 1.00 0.00 H new ATOM 0 HE3 LYS X 22 -17.710 0.552 -6.191 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 -18.402 2.814 -7.092 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 -18.370 2.628 -5.405 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 -17.111 3.452 -6.192 1.00 0.00 H new ATOM 397 N LYS X 23 -15.829 1.323 0.385 1.00 0.00 N ATOM 398 CA LYS X 23 -16.602 0.515 1.316 1.00 0.00 C ATOM 399 C LYS X 23 -17.199 1.379 2.419 1.00 0.00 C ATOM 400 O LYS X 23 -18.404 1.341 2.661 1.00 0.00 O ATOM 401 CB LYS X 23 -15.749 -0.601 1.927 1.00 0.00 C ATOM 402 CG LYS X 23 -15.391 -1.709 0.951 1.00 0.00 C ATOM 403 CD LYS X 23 -14.716 -2.873 1.656 1.00 0.00 C ATOM 404 CE LYS X 23 -14.398 -4.002 0.688 1.00 0.00 C ATOM 405 NZ LYS X 23 -13.478 -3.564 -0.392 1.00 0.00 N ATOM 0 H LYS X 23 -15.172 1.966 0.827 1.00 0.00 H new ATOM 0 HA LYS X 23 -17.414 0.055 0.752 1.00 0.00 H new ATOM 0 HB2 LYS X 23 -14.830 -0.167 2.322 1.00 0.00 H new ATOM 0 HB3 LYS X 23 -16.286 -1.034 2.771 1.00 0.00 H new ATOM 0 HG2 LYS X 23 -16.293 -2.059 0.449 1.00 0.00 H new ATOM 0 HG3 LYS X 23 -14.729 -1.316 0.179 1.00 0.00 H new ATOM 0 HD2 LYS X 23 -13.797 -2.529 2.130 1.00 0.00 H new ATOM 0 HD3 LYS X 23 -15.364 -3.244 2.450 1.00 0.00 H new ATOM 0 HE2 LYS X 23 -13.948 -4.832 1.233 1.00 0.00 H new ATOM 0 HE3 LYS X 23 -15.323 -4.374 0.248 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 -12.935 -4.381 -0.738 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 -14.030 -3.159 -1.175 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 -12.824 -2.845 -0.021 1.00 0.00 H new ATOM 419 N ALA X 24 -16.357 2.162 3.079 1.00 0.00 N ATOM 420 CA ALA X 24 -16.810 3.004 4.173 1.00 0.00 C ATOM 421 C ALA X 24 -16.487 4.465 3.900 1.00 0.00 C ATOM 422 O ALA X 24 -17.376 5.190 3.410 1.00 0.00 O ATOM 423 CB ALA X 24 -16.179 2.553 5.481 1.00 0.00 C ATOM 424 OXT ALA X 24 -15.338 4.882 4.167 1.00 0.00 O ATOM 0 H ALA X 24 -15.360 2.231 2.876 1.00 0.00 H new ATOM 0 HA ALA X 24 -17.892 2.907 4.256 1.00 0.00 H new ATOM 0 HB1 ALA X 24 -16.527 3.192 6.292 1.00 0.00 H new ATOM 0 HB2 ALA X 24 -16.463 1.521 5.685 1.00 0.00 H new ATOM 0 HB3 ALA X 24 -15.094 2.622 5.404 1.00 0.00 H new TER 430 ALA X 24