USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=7 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+ -125:sc= 0.0837 (180deg=-0.104) USER MOD Single : X 1 LYS NZ :NH3+ -169:sc= -0.0149 (180deg=-0.153) USER MOD Single : X 2 LYS NZ :NH3+ 164:sc= -0.0591 (180deg=-0.359) USER MOD Single : X 4 LYS NZ :NH3+ 171:sc=-0.000432 (180deg=-0.149) USER MOD Single : X 9 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0169) USER MOD Single : X 15 LYS NZ :NH3+ -161:sc= -0.11 (180deg=-0.527) USER MOD Single : X 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 23 LYS NZ :NH3+ -164:sc= -0.108 (180deg=-0.513) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS X 1 -22.029 14.937 -3.938 1.00 0.00 N ATOM 2 CA LYS X 1 -22.234 13.754 -4.807 1.00 0.00 C ATOM 3 C LYS X 1 -20.896 13.162 -5.222 1.00 0.00 C ATOM 4 O LYS X 1 -19.846 13.754 -4.965 1.00 0.00 O ATOM 5 CB LYS X 1 -23.022 14.137 -6.065 1.00 0.00 C ATOM 6 CG LYS X 1 -24.434 14.621 -5.794 1.00 0.00 C ATOM 7 CD LYS X 1 -25.303 13.525 -5.198 1.00 0.00 C ATOM 8 CE LYS X 1 -26.728 14.002 -4.985 1.00 0.00 C ATOM 9 NZ LYS X 1 -26.809 15.130 -4.021 1.00 0.00 N ATOM 0 H1 LYS X 1 -22.547 14.806 -3.046 1.00 0.00 H new ATOM 0 H2 LYS X 1 -21.015 15.048 -3.737 1.00 0.00 H new ATOM 0 H3 LYS X 1 -22.382 15.788 -4.421 1.00 0.00 H new ATOM 0 HA LYS X 1 -22.799 13.015 -4.238 1.00 0.00 H new ATOM 0 HB2 LYS X 1 -22.478 14.918 -6.596 1.00 0.00 H new ATOM 0 HB3 LYS X 1 -23.068 13.273 -6.728 1.00 0.00 H new ATOM 0 HG2 LYS X 1 -24.402 15.471 -5.112 1.00 0.00 H new ATOM 0 HG3 LYS X 1 -24.881 14.975 -6.723 1.00 0.00 H new ATOM 0 HD2 LYS X 1 -25.303 12.659 -5.859 1.00 0.00 H new ATOM 0 HD3 LYS X 1 -24.880 13.200 -4.247 1.00 0.00 H new ATOM 0 HE2 LYS X 1 -27.151 14.313 -5.940 1.00 0.00 H new ATOM 0 HE3 LYS X 1 -27.335 13.173 -4.622 1.00 0.00 H new ATOM 0 HZ1 LYS X 1 -27.803 15.298 -3.766 1.00 0.00 H new ATOM 0 HZ2 LYS X 1 -26.267 14.895 -3.165 1.00 0.00 H new ATOM 0 HZ3 LYS X 1 -26.414 15.988 -4.456 1.00 0.00 H new ATOM 25 N LYS X 2 -20.948 11.994 -5.861 1.00 0.00 N ATOM 26 CA LYS X 2 -19.770 11.347 -6.434 1.00 0.00 C ATOM 27 C LYS X 2 -18.764 10.958 -5.346 1.00 0.00 C ATOM 28 O LYS X 2 -17.552 11.116 -5.510 1.00 0.00 O ATOM 29 CB LYS X 2 -19.121 12.270 -7.480 1.00 0.00 C ATOM 30 CG LYS X 2 -18.130 11.574 -8.405 1.00 0.00 C ATOM 31 CD LYS X 2 -17.628 12.519 -9.488 1.00 0.00 C ATOM 32 CE LYS X 2 -16.719 11.817 -10.484 1.00 0.00 C ATOM 33 NZ LYS X 2 -17.393 10.668 -11.143 1.00 0.00 N ATOM 0 H LYS X 2 -21.812 11.469 -5.996 1.00 0.00 H new ATOM 0 HA LYS X 2 -20.087 10.428 -6.926 1.00 0.00 H new ATOM 0 HB2 LYS X 2 -19.907 12.723 -8.084 1.00 0.00 H new ATOM 0 HB3 LYS X 2 -18.609 13.081 -6.963 1.00 0.00 H new ATOM 0 HG2 LYS X 2 -17.286 11.202 -7.824 1.00 0.00 H new ATOM 0 HG3 LYS X 2 -18.606 10.708 -8.866 1.00 0.00 H new ATOM 0 HD2 LYS X 2 -18.479 12.949 -10.016 1.00 0.00 H new ATOM 0 HD3 LYS X 2 -17.088 13.345 -9.026 1.00 0.00 H new ATOM 0 HE2 LYS X 2 -16.394 12.530 -11.242 1.00 0.00 H new ATOM 0 HE3 LYS X 2 -15.823 11.466 -9.972 1.00 0.00 H new ATOM 0 HZ1 LYS X 2 -16.857 10.390 -11.990 1.00 0.00 H new ATOM 0 HZ2 LYS X 2 -17.437 9.866 -10.482 1.00 0.00 H new ATOM 0 HZ3 LYS X 2 -18.357 10.943 -11.419 1.00 0.00 H new ATOM 47 N LEU X 3 -19.276 10.444 -4.233 1.00 0.00 N ATOM 48 CA LEU X 3 -18.426 9.955 -3.154 1.00 0.00 C ATOM 49 C LEU X 3 -17.885 8.571 -3.493 1.00 0.00 C ATOM 50 O LEU X 3 -18.315 7.560 -2.936 1.00 0.00 O ATOM 51 CB LEU X 3 -19.192 9.920 -1.828 1.00 0.00 C ATOM 52 CG LEU X 3 -19.574 11.290 -1.263 1.00 0.00 C ATOM 53 CD1 LEU X 3 -20.387 11.136 0.011 1.00 0.00 C ATOM 54 CD2 LEU X 3 -18.328 12.121 -0.998 1.00 0.00 C ATOM 0 H LEU X 3 -20.276 10.355 -4.055 1.00 0.00 H new ATOM 0 HA LEU X 3 -17.587 10.641 -3.042 1.00 0.00 H new ATOM 0 HB2 LEU X 3 -20.101 9.335 -1.967 1.00 0.00 H new ATOM 0 HB3 LEU X 3 -18.585 9.396 -1.089 1.00 0.00 H new ATOM 0 HG LEU X 3 -20.187 11.807 -2.002 1.00 0.00 H new ATOM 0 HD11 LEU X 3 -20.649 12.121 0.397 1.00 0.00 H new ATOM 0 HD12 LEU X 3 -21.298 10.577 -0.204 1.00 0.00 H new ATOM 0 HD13 LEU X 3 -19.799 10.599 0.755 1.00 0.00 H new ATOM 0 HD21 LEU X 3 -18.617 13.092 -0.597 1.00 0.00 H new ATOM 0 HD22 LEU X 3 -17.693 11.605 -0.278 1.00 0.00 H new ATOM 0 HD23 LEU X 3 -17.780 12.262 -1.930 1.00 0.00 H new ATOM 66 N LYS X 4 -16.946 8.544 -4.426 1.00 0.00 N ATOM 67 CA LYS X 4 -16.334 7.309 -4.889 1.00 0.00 C ATOM 68 C LYS X 4 -14.810 7.414 -4.777 1.00 0.00 C ATOM 69 O LYS X 4 -14.072 6.479 -5.096 1.00 0.00 O ATOM 70 CB LYS X 4 -16.769 7.048 -6.339 1.00 0.00 C ATOM 71 CG LYS X 4 -16.227 5.766 -6.960 1.00 0.00 C ATOM 72 CD LYS X 4 -16.630 4.528 -6.174 1.00 0.00 C ATOM 73 CE LYS X 4 -16.210 3.257 -6.897 1.00 0.00 C ATOM 74 NZ LYS X 4 -14.743 3.214 -7.151 1.00 0.00 N ATOM 0 H LYS X 4 -16.586 9.381 -4.885 1.00 0.00 H new ATOM 0 HA LYS X 4 -16.659 6.472 -4.271 1.00 0.00 H new ATOM 0 HB2 LYS X 4 -17.858 7.017 -6.374 1.00 0.00 H new ATOM 0 HB3 LYS X 4 -16.454 7.891 -6.953 1.00 0.00 H new ATOM 0 HG2 LYS X 4 -16.592 5.678 -7.983 1.00 0.00 H new ATOM 0 HG3 LYS X 4 -15.140 5.822 -7.013 1.00 0.00 H new ATOM 0 HD2 LYS X 4 -16.171 4.556 -5.186 1.00 0.00 H new ATOM 0 HD3 LYS X 4 -17.710 4.525 -6.024 1.00 0.00 H new ATOM 0 HE2 LYS X 4 -16.500 2.390 -6.303 1.00 0.00 H new ATOM 0 HE3 LYS X 4 -16.744 3.187 -7.845 1.00 0.00 H new ATOM 0 HZ1 LYS X 4 -14.479 2.272 -7.505 1.00 0.00 H new ATOM 0 HZ2 LYS X 4 -14.492 3.933 -7.860 1.00 0.00 H new ATOM 0 HZ3 LYS X 4 -14.232 3.407 -6.266 1.00 0.00 H new ATOM 88 N LEU X 5 -14.349 8.549 -4.277 1.00 0.00 N ATOM 89 CA LEU X 5 -12.925 8.834 -4.201 1.00 0.00 C ATOM 90 C LEU X 5 -12.387 8.506 -2.812 1.00 0.00 C ATOM 91 O LEU X 5 -12.000 9.399 -2.058 1.00 0.00 O ATOM 92 CB LEU X 5 -12.671 10.307 -4.528 1.00 0.00 C ATOM 93 CG LEU X 5 -13.284 10.796 -5.843 1.00 0.00 C ATOM 94 CD1 LEU X 5 -12.988 12.271 -6.058 1.00 0.00 C ATOM 95 CD2 LEU X 5 -12.764 9.977 -7.011 1.00 0.00 C ATOM 0 H LEU X 5 -14.945 9.293 -3.915 1.00 0.00 H new ATOM 0 HA LEU X 5 -12.405 8.211 -4.929 1.00 0.00 H new ATOM 0 HB2 LEU X 5 -13.063 10.917 -3.714 1.00 0.00 H new ATOM 0 HB3 LEU X 5 -11.595 10.475 -4.562 1.00 0.00 H new ATOM 0 HG LEU X 5 -14.365 10.667 -5.783 1.00 0.00 H new ATOM 0 HD11 LEU X 5 -13.433 12.598 -6.998 1.00 0.00 H new ATOM 0 HD12 LEU X 5 -13.409 12.850 -5.236 1.00 0.00 H new ATOM 0 HD13 LEU X 5 -11.909 12.424 -6.094 1.00 0.00 H new ATOM 0 HD21 LEU X 5 -13.211 10.339 -7.937 1.00 0.00 H new ATOM 0 HD22 LEU X 5 -11.680 10.074 -7.069 1.00 0.00 H new ATOM 0 HD23 LEU X 5 -13.028 8.929 -6.867 1.00 0.00 H new ATOM 107 N ALA X 6 -12.380 7.222 -2.477 1.00 0.00 N ATOM 108 CA ALA X 6 -11.883 6.763 -1.183 1.00 0.00 C ATOM 109 C ALA X 6 -10.375 6.534 -1.227 1.00 0.00 C ATOM 110 O ALA X 6 -9.902 5.551 -1.797 1.00 0.00 O ATOM 111 CB ALA X 6 -12.601 5.492 -0.765 1.00 0.00 C ATOM 0 H ALA X 6 -12.714 6.475 -3.086 1.00 0.00 H new ATOM 0 HA ALA X 6 -12.085 7.539 -0.445 1.00 0.00 H new ATOM 0 HB1 ALA X 6 -12.221 5.160 0.201 1.00 0.00 H new ATOM 0 HB2 ALA X 6 -13.671 5.687 -0.687 1.00 0.00 H new ATOM 0 HB3 ALA X 6 -12.428 4.715 -1.509 1.00 0.00 H new ATOM 117 N PRO X 7 -9.598 7.440 -0.611 1.00 0.00 N ATOM 118 CA PRO X 7 -8.132 7.380 -0.628 1.00 0.00 C ATOM 119 C PRO X 7 -7.589 6.169 0.120 1.00 0.00 C ATOM 120 O PRO X 7 -6.496 5.695 -0.169 1.00 0.00 O ATOM 121 CB PRO X 7 -7.700 8.677 0.072 1.00 0.00 C ATOM 122 CG PRO X 7 -8.916 9.541 0.087 1.00 0.00 C ATOM 123 CD PRO X 7 -10.080 8.599 0.151 1.00 0.00 C ATOM 0 HA PRO X 7 -7.749 7.284 -1.644 1.00 0.00 H new ATOM 0 HB2 PRO X 7 -7.346 8.479 1.084 1.00 0.00 H new ATOM 0 HB3 PRO X 7 -6.882 9.159 -0.463 1.00 0.00 H new ATOM 0 HG2 PRO X 7 -8.908 10.213 0.945 1.00 0.00 H new ATOM 0 HG3 PRO X 7 -8.965 10.164 -0.806 1.00 0.00 H new ATOM 0 HD2 PRO X 7 -10.330 8.333 1.178 1.00 0.00 H new ATOM 0 HD3 PRO X 7 -10.976 9.032 -0.293 1.00 0.00 H new ATOM 131 N ALA X 8 -8.378 5.656 1.060 1.00 0.00 N ATOM 132 CA ALA X 8 -7.957 4.530 1.890 1.00 0.00 C ATOM 133 C ALA X 8 -7.719 3.270 1.055 1.00 0.00 C ATOM 134 O ALA X 8 -6.875 2.442 1.391 1.00 0.00 O ATOM 135 CB ALA X 8 -8.992 4.266 2.974 1.00 0.00 C ATOM 0 H ALA X 8 -9.315 6.003 1.267 1.00 0.00 H new ATOM 0 HA ALA X 8 -7.009 4.794 2.358 1.00 0.00 H new ATOM 0 HB1 ALA X 8 -8.670 3.425 3.588 1.00 0.00 H new ATOM 0 HB2 ALA X 8 -9.098 5.152 3.600 1.00 0.00 H new ATOM 0 HB3 ALA X 8 -9.951 4.031 2.512 1.00 0.00 H new ATOM 141 N LYS X 9 -8.450 3.136 -0.044 1.00 0.00 N ATOM 142 CA LYS X 9 -8.310 1.968 -0.904 1.00 0.00 C ATOM 143 C LYS X 9 -7.186 2.161 -1.917 1.00 0.00 C ATOM 144 O LYS X 9 -6.718 1.203 -2.528 1.00 0.00 O ATOM 145 CB LYS X 9 -9.626 1.673 -1.624 1.00 0.00 C ATOM 146 CG LYS X 9 -10.684 1.056 -0.722 1.00 0.00 C ATOM 147 CD LYS X 9 -10.286 -0.347 -0.281 1.00 0.00 C ATOM 148 CE LYS X 9 -11.332 -0.975 0.626 1.00 0.00 C ATOM 149 NZ LYS X 9 -11.383 -0.325 1.963 1.00 0.00 N ATOM 0 H LYS X 9 -9.141 3.816 -0.360 1.00 0.00 H new ATOM 0 HA LYS X 9 -8.055 1.117 -0.273 1.00 0.00 H new ATOM 0 HB2 LYS X 9 -10.015 2.599 -2.047 1.00 0.00 H new ATOM 0 HB3 LYS X 9 -9.432 0.998 -2.458 1.00 0.00 H new ATOM 0 HG2 LYS X 9 -10.831 1.687 0.155 1.00 0.00 H new ATOM 0 HG3 LYS X 9 -11.637 1.017 -1.250 1.00 0.00 H new ATOM 0 HD2 LYS X 9 -10.142 -0.976 -1.159 1.00 0.00 H new ATOM 0 HD3 LYS X 9 -9.330 -0.306 0.241 1.00 0.00 H new ATOM 0 HE2 LYS X 9 -12.311 -0.903 0.152 1.00 0.00 H new ATOM 0 HE3 LYS X 9 -11.114 -2.036 0.748 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 -12.074 -0.819 2.563 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 -10.444 -0.370 2.407 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 -11.667 0.670 1.855 1.00 0.00 H new ATOM 163 N LEU X 10 -6.746 3.398 -2.084 1.00 0.00 N ATOM 164 CA LEU X 10 -5.692 3.704 -3.040 1.00 0.00 C ATOM 165 C LEU X 10 -4.349 3.867 -2.336 1.00 0.00 C ATOM 166 O LEU X 10 -3.289 3.793 -2.965 1.00 0.00 O ATOM 167 CB LEU X 10 -6.046 4.967 -3.826 1.00 0.00 C ATOM 168 CG LEU X 10 -7.335 4.877 -4.650 1.00 0.00 C ATOM 169 CD1 LEU X 10 -7.617 6.200 -5.343 1.00 0.00 C ATOM 170 CD2 LEU X 10 -7.238 3.755 -5.674 1.00 0.00 C ATOM 0 H LEU X 10 -7.101 4.205 -1.572 1.00 0.00 H new ATOM 0 HA LEU X 10 -5.605 2.871 -3.737 1.00 0.00 H new ATOM 0 HB2 LEU X 10 -6.137 5.798 -3.127 1.00 0.00 H new ATOM 0 HB3 LEU X 10 -5.220 5.203 -4.496 1.00 0.00 H new ATOM 0 HG LEU X 10 -8.160 4.657 -3.972 1.00 0.00 H new ATOM 0 HD11 LEU X 10 -8.536 6.118 -5.924 1.00 0.00 H new ATOM 0 HD12 LEU X 10 -7.729 6.986 -4.596 1.00 0.00 H new ATOM 0 HD13 LEU X 10 -6.789 6.447 -6.007 1.00 0.00 H new ATOM 0 HD21 LEU X 10 -8.162 3.707 -6.249 1.00 0.00 H new ATOM 0 HD22 LEU X 10 -6.402 3.947 -6.346 1.00 0.00 H new ATOM 0 HD23 LEU X 10 -7.080 2.807 -5.161 1.00 0.00 H new ATOM 182 N ALA X 11 -4.399 4.072 -1.026 1.00 0.00 N ATOM 183 CA ALA X 11 -3.194 4.205 -0.221 1.00 0.00 C ATOM 184 C ALA X 11 -2.561 2.842 0.057 1.00 0.00 C ATOM 185 O ALA X 11 -2.511 2.385 1.200 1.00 0.00 O ATOM 186 CB ALA X 11 -3.508 4.915 1.081 1.00 0.00 C ATOM 0 H ALA X 11 -5.267 4.150 -0.497 1.00 0.00 H new ATOM 0 HA ALA X 11 -2.476 4.800 -0.785 1.00 0.00 H new ATOM 0 HB1 ALA X 11 -2.598 5.008 1.674 1.00 0.00 H new ATOM 0 HB2 ALA X 11 -3.905 5.908 0.868 1.00 0.00 H new ATOM 0 HB3 ALA X 11 -4.247 4.341 1.639 1.00 0.00 H new ATOM 192 N LEU X 12 -2.093 2.198 -1.001 1.00 0.00 N ATOM 193 CA LEU X 12 -1.422 0.910 -0.890 1.00 0.00 C ATOM 194 C LEU X 12 -0.059 0.972 -1.563 1.00 0.00 C ATOM 195 O LEU X 12 0.428 -0.020 -2.101 1.00 0.00 O ATOM 196 CB LEU X 12 -2.263 -0.198 -1.526 1.00 0.00 C ATOM 197 CG LEU X 12 -3.587 -0.504 -0.821 1.00 0.00 C ATOM 198 CD1 LEU X 12 -4.363 -1.568 -1.584 1.00 0.00 C ATOM 199 CD2 LEU X 12 -3.336 -0.954 0.613 1.00 0.00 C ATOM 0 H LEU X 12 -2.166 2.550 -1.956 1.00 0.00 H new ATOM 0 HA LEU X 12 -1.292 0.683 0.168 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -2.476 0.078 -2.559 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -1.668 -1.111 -1.557 1.00 0.00 H new ATOM 0 HG LEU X 12 -4.184 0.408 -0.797 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -5.301 -1.773 -1.069 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -4.573 -1.212 -2.593 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -3.771 -2.482 -1.638 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -4.288 -1.167 1.099 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -2.721 -1.854 0.610 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -2.820 -0.163 1.157 1.00 0.00 H new ATOM 211 N LEU X 13 0.555 2.145 -1.523 1.00 0.00 N ATOM 212 CA LEU X 13 1.846 2.359 -2.160 1.00 0.00 C ATOM 213 C LEU X 13 2.970 1.931 -1.219 1.00 0.00 C ATOM 214 O LEU X 13 3.840 2.723 -0.854 1.00 0.00 O ATOM 215 CB LEU X 13 1.997 3.832 -2.555 1.00 0.00 C ATOM 216 CG LEU X 13 3.214 4.166 -3.422 1.00 0.00 C ATOM 217 CD1 LEU X 13 3.129 3.440 -4.757 1.00 0.00 C ATOM 218 CD2 LEU X 13 3.315 5.668 -3.633 1.00 0.00 C ATOM 0 H LEU X 13 0.177 2.968 -1.053 1.00 0.00 H new ATOM 0 HA LEU X 13 1.906 1.753 -3.064 1.00 0.00 H new ATOM 0 HB2 LEU X 13 1.098 4.140 -3.089 1.00 0.00 H new ATOM 0 HB3 LEU X 13 2.047 4.430 -1.645 1.00 0.00 H new ATOM 0 HG LEU X 13 4.114 3.830 -2.906 1.00 0.00 H new ATOM 0 HD11 LEU X 13 4.001 3.688 -5.362 1.00 0.00 H new ATOM 0 HD12 LEU X 13 3.100 2.364 -4.585 1.00 0.00 H new ATOM 0 HD13 LEU X 13 2.224 3.748 -5.282 1.00 0.00 H new ATOM 0 HD21 LEU X 13 4.185 5.891 -4.251 1.00 0.00 H new ATOM 0 HD22 LEU X 13 2.414 6.027 -4.131 1.00 0.00 H new ATOM 0 HD23 LEU X 13 3.419 6.165 -2.668 1.00 0.00 H new ATOM 230 N TRP X 14 2.935 0.671 -0.819 1.00 0.00 N ATOM 231 CA TRP X 14 3.914 0.139 0.116 1.00 0.00 C ATOM 232 C TRP X 14 5.102 -0.463 -0.627 1.00 0.00 C ATOM 233 O TRP X 14 6.239 -0.401 -0.152 1.00 0.00 O ATOM 234 CB TRP X 14 3.266 -0.903 1.029 1.00 0.00 C ATOM 235 CG TRP X 14 2.074 -0.379 1.770 1.00 0.00 C ATOM 236 CD1 TRP X 14 0.776 -0.776 1.618 1.00 0.00 C ATOM 237 CD2 TRP X 14 2.064 0.652 2.766 1.00 0.00 C ATOM 238 NE1 TRP X 14 -0.039 -0.062 2.464 1.00 0.00 N ATOM 239 CE2 TRP X 14 0.729 0.822 3.176 1.00 0.00 C ATOM 240 CE3 TRP X 14 3.055 1.446 3.349 1.00 0.00 C ATOM 241 CZ2 TRP X 14 0.359 1.753 4.145 1.00 0.00 C ATOM 242 CZ3 TRP X 14 2.687 2.369 4.313 1.00 0.00 C ATOM 243 CH2 TRP X 14 1.348 2.515 4.700 1.00 0.00 C ATOM 0 H TRP X 14 2.237 -0.005 -1.128 1.00 0.00 H new ATOM 0 HA TRP X 14 4.281 0.960 0.732 1.00 0.00 H new ATOM 0 HB2 TRP X 14 2.965 -1.763 0.431 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.005 -1.257 1.747 1.00 0.00 H new ATOM 0 HD1 TRP X 14 0.439 -1.540 0.933 1.00 0.00 H new ATOM 0 HE1 TRP X 14 -1.050 -0.172 2.548 1.00 0.00 H new ATOM 0 HE3 TRP X 14 4.088 1.342 3.053 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 -0.672 1.868 4.446 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 3.444 2.986 4.774 1.00 0.00 H new ATOM 0 HH2 TRP X 14 1.092 3.246 5.453 1.00 0.00 H new ATOM 254 N LYS X 15 4.847 -1.013 -1.815 1.00 0.00 N ATOM 255 CA LYS X 15 5.901 -1.627 -2.621 1.00 0.00 C ATOM 256 C LYS X 15 6.706 -0.570 -3.365 1.00 0.00 C ATOM 257 O LYS X 15 6.896 -0.644 -4.579 1.00 0.00 O ATOM 258 CB LYS X 15 5.321 -2.641 -3.608 1.00 0.00 C ATOM 259 CG LYS X 15 4.767 -3.890 -2.947 1.00 0.00 C ATOM 260 CD LYS X 15 4.374 -4.931 -3.983 1.00 0.00 C ATOM 261 CE LYS X 15 3.954 -6.236 -3.330 1.00 0.00 C ATOM 262 NZ LYS X 15 5.032 -6.799 -2.474 1.00 0.00 N ATOM 0 H LYS X 15 3.920 -1.045 -2.239 1.00 0.00 H new ATOM 0 HA LYS X 15 6.569 -2.154 -1.940 1.00 0.00 H new ATOM 0 HB2 LYS X 15 4.528 -2.163 -4.182 1.00 0.00 H new ATOM 0 HB3 LYS X 15 6.097 -2.930 -4.316 1.00 0.00 H new ATOM 0 HG2 LYS X 15 5.513 -4.309 -2.272 1.00 0.00 H new ATOM 0 HG3 LYS X 15 3.899 -3.630 -2.341 1.00 0.00 H new ATOM 0 HD2 LYS X 15 3.555 -4.548 -4.592 1.00 0.00 H new ATOM 0 HD3 LYS X 15 5.213 -5.113 -4.654 1.00 0.00 H new ATOM 0 HE2 LYS X 15 3.061 -6.070 -2.727 1.00 0.00 H new ATOM 0 HE3 LYS X 15 3.688 -6.959 -4.101 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 4.852 -7.810 -2.309 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 5.949 -6.684 -2.950 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 5.050 -6.297 -1.563 1.00 0.00 H new ATOM 276 N ALA X 16 7.173 0.406 -2.614 1.00 0.00 N ATOM 277 CA ALA X 16 8.008 1.466 -3.137 1.00 0.00 C ATOM 278 C ALA X 16 8.859 2.024 -2.010 1.00 0.00 C ATOM 279 O ALA X 16 10.081 1.915 -2.026 1.00 0.00 O ATOM 280 CB ALA X 16 7.155 2.559 -3.765 1.00 0.00 C ATOM 0 H ALA X 16 6.982 0.486 -1.615 1.00 0.00 H new ATOM 0 HA ALA X 16 8.658 1.068 -3.916 1.00 0.00 H new ATOM 0 HB1 ALA X 16 7.801 3.347 -4.152 1.00 0.00 H new ATOM 0 HB2 ALA X 16 6.567 2.138 -4.580 1.00 0.00 H new ATOM 0 HB3 ALA X 16 6.486 2.976 -3.012 1.00 0.00 H new ATOM 286 N LEU X 17 8.189 2.576 -1.005 1.00 0.00 N ATOM 287 CA LEU X 17 8.856 3.136 0.166 1.00 0.00 C ATOM 288 C LEU X 17 9.726 2.085 0.856 1.00 0.00 C ATOM 289 O LEU X 17 10.870 2.356 1.223 1.00 0.00 O ATOM 290 CB LEU X 17 7.808 3.676 1.141 1.00 0.00 C ATOM 291 CG LEU X 17 8.362 4.402 2.367 1.00 0.00 C ATOM 292 CD1 LEU X 17 9.122 5.651 1.947 1.00 0.00 C ATOM 293 CD2 LEU X 17 7.236 4.757 3.328 1.00 0.00 C ATOM 0 H LEU X 17 7.172 2.648 -0.978 1.00 0.00 H new ATOM 0 HA LEU X 17 9.505 3.949 -0.158 1.00 0.00 H new ATOM 0 HB2 LEU X 17 7.153 4.359 0.601 1.00 0.00 H new ATOM 0 HB3 LEU X 17 7.191 2.844 1.481 1.00 0.00 H new ATOM 0 HG LEU X 17 9.055 3.736 2.881 1.00 0.00 H new ATOM 0 HD11 LEU X 17 9.510 6.156 2.832 1.00 0.00 H new ATOM 0 HD12 LEU X 17 9.951 5.371 1.297 1.00 0.00 H new ATOM 0 HD13 LEU X 17 8.451 6.322 1.411 1.00 0.00 H new ATOM 0 HD21 LEU X 17 7.647 5.273 4.195 1.00 0.00 H new ATOM 0 HD22 LEU X 17 6.520 5.407 2.825 1.00 0.00 H new ATOM 0 HD23 LEU X 17 6.734 3.846 3.653 1.00 0.00 H new ATOM 305 N ALA X 18 9.181 0.882 1.012 1.00 0.00 N ATOM 306 CA ALA X 18 9.904 -0.212 1.649 1.00 0.00 C ATOM 307 C ALA X 18 11.157 -0.573 0.859 1.00 0.00 C ATOM 308 O ALA X 18 12.224 -0.799 1.430 1.00 0.00 O ATOM 309 CB ALA X 18 9.003 -1.430 1.787 1.00 0.00 C ATOM 0 H ALA X 18 8.239 0.641 0.705 1.00 0.00 H new ATOM 0 HA ALA X 18 10.210 0.118 2.642 1.00 0.00 H new ATOM 0 HB1 ALA X 18 9.556 -2.239 2.264 1.00 0.00 H new ATOM 0 HB2 ALA X 18 8.136 -1.174 2.396 1.00 0.00 H new ATOM 0 HB3 ALA X 18 8.671 -1.751 0.800 1.00 0.00 H new ATOM 315 N LEU X 19 11.024 -0.587 -0.460 1.00 0.00 N ATOM 316 CA LEU X 19 12.120 -0.966 -1.341 1.00 0.00 C ATOM 317 C LEU X 19 13.164 0.144 -1.424 1.00 0.00 C ATOM 318 O LEU X 19 14.271 -0.070 -1.912 1.00 0.00 O ATOM 319 CB LEU X 19 11.586 -1.292 -2.737 1.00 0.00 C ATOM 320 CG LEU X 19 10.553 -2.421 -2.792 1.00 0.00 C ATOM 321 CD1 LEU X 19 10.076 -2.645 -4.219 1.00 0.00 C ATOM 322 CD2 LEU X 19 11.134 -3.707 -2.218 1.00 0.00 C ATOM 0 H LEU X 19 10.162 -0.339 -0.946 1.00 0.00 H new ATOM 0 HA LEU X 19 12.598 -1.853 -0.926 1.00 0.00 H new ATOM 0 HB2 LEU X 19 11.139 -0.391 -3.157 1.00 0.00 H new ATOM 0 HB3 LEU X 19 12.427 -1.559 -3.377 1.00 0.00 H new ATOM 0 HG LEU X 19 9.696 -2.128 -2.186 1.00 0.00 H new ATOM 0 HD11 LEU X 19 9.343 -3.451 -4.235 1.00 0.00 H new ATOM 0 HD12 LEU X 19 9.619 -1.731 -4.597 1.00 0.00 H new ATOM 0 HD13 LEU X 19 10.924 -2.914 -4.848 1.00 0.00 H new ATOM 0 HD21 LEU X 19 10.385 -4.498 -2.266 1.00 0.00 H new ATOM 0 HD22 LEU X 19 12.009 -4.001 -2.797 1.00 0.00 H new ATOM 0 HD23 LEU X 19 11.424 -3.544 -1.180 1.00 0.00 H new ATOM 334 N LYS X 20 12.806 1.331 -0.953 1.00 0.00 N ATOM 335 CA LYS X 20 13.739 2.448 -0.918 1.00 0.00 C ATOM 336 C LYS X 20 14.526 2.436 0.383 1.00 0.00 C ATOM 337 O LYS X 20 15.752 2.521 0.383 1.00 0.00 O ATOM 338 CB LYS X 20 12.997 3.781 -1.055 1.00 0.00 C ATOM 339 CG LYS X 20 12.278 3.958 -2.383 1.00 0.00 C ATOM 340 CD LYS X 20 13.252 4.000 -3.547 1.00 0.00 C ATOM 341 CE LYS X 20 14.213 5.169 -3.425 1.00 0.00 C ATOM 342 NZ LYS X 20 15.135 5.256 -4.585 1.00 0.00 N ATOM 0 H LYS X 20 11.877 1.545 -0.590 1.00 0.00 H new ATOM 0 HA LYS X 20 14.426 2.340 -1.757 1.00 0.00 H new ATOM 0 HB2 LYS X 20 12.270 3.865 -0.247 1.00 0.00 H new ATOM 0 HB3 LYS X 20 13.710 4.596 -0.929 1.00 0.00 H new ATOM 0 HG2 LYS X 20 11.573 3.139 -2.527 1.00 0.00 H new ATOM 0 HG3 LYS X 20 11.696 4.879 -2.362 1.00 0.00 H new ATOM 0 HD2 LYS X 20 13.815 3.067 -3.586 1.00 0.00 H new ATOM 0 HD3 LYS X 20 12.699 4.078 -4.483 1.00 0.00 H new ATOM 0 HE2 LYS X 20 13.647 6.097 -3.342 1.00 0.00 H new ATOM 0 HE3 LYS X 20 14.793 5.067 -2.508 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 15.773 6.068 -4.461 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 15.695 4.382 -4.650 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 14.584 5.380 -5.458 1.00 0.00 H new ATOM 356 N LEU X 21 13.805 2.309 1.489 1.00 0.00 N ATOM 357 CA LEU X 21 14.418 2.354 2.812 1.00 0.00 C ATOM 358 C LEU X 21 15.295 1.136 3.066 1.00 0.00 C ATOM 359 O LEU X 21 16.377 1.253 3.642 1.00 0.00 O ATOM 360 CB LEU X 21 13.349 2.470 3.905 1.00 0.00 C ATOM 361 CG LEU X 21 12.948 3.901 4.283 1.00 0.00 C ATOM 362 CD1 LEU X 21 14.150 4.657 4.826 1.00 0.00 C ATOM 363 CD2 LEU X 21 12.353 4.638 3.093 1.00 0.00 C ATOM 0 H LEU X 21 12.794 2.174 1.497 1.00 0.00 H new ATOM 0 HA LEU X 21 15.053 3.240 2.844 1.00 0.00 H new ATOM 0 HB2 LEU X 21 12.458 1.936 3.576 1.00 0.00 H new ATOM 0 HB3 LEU X 21 13.712 1.964 4.800 1.00 0.00 H new ATOM 0 HG LEU X 21 12.185 3.845 5.059 1.00 0.00 H new ATOM 0 HD11 LEU X 21 13.852 5.672 5.091 1.00 0.00 H new ATOM 0 HD12 LEU X 21 14.531 4.148 5.711 1.00 0.00 H new ATOM 0 HD13 LEU X 21 14.930 4.694 4.066 1.00 0.00 H new ATOM 0 HD21 LEU X 21 12.078 5.650 3.392 1.00 0.00 H new ATOM 0 HD22 LEU X 21 13.088 4.684 2.289 1.00 0.00 H new ATOM 0 HD23 LEU X 21 11.466 4.109 2.744 1.00 0.00 H new ATOM 375 N LYS X 22 14.837 -0.033 2.647 1.00 0.00 N ATOM 376 CA LYS X 22 15.609 -1.250 2.846 1.00 0.00 C ATOM 377 C LYS X 22 16.517 -1.502 1.650 1.00 0.00 C ATOM 378 O LYS X 22 17.552 -2.164 1.780 1.00 0.00 O ATOM 379 CB LYS X 22 14.685 -2.447 3.062 1.00 0.00 C ATOM 380 CG LYS X 22 15.415 -3.697 3.526 1.00 0.00 C ATOM 381 CD LYS X 22 14.500 -4.905 3.555 1.00 0.00 C ATOM 382 CE LYS X 22 13.298 -4.685 4.455 1.00 0.00 C ATOM 383 NZ LYS X 22 12.363 -5.835 4.408 1.00 0.00 N ATOM 0 H LYS X 22 13.944 -0.165 2.172 1.00 0.00 H new ATOM 0 HA LYS X 22 16.224 -1.122 3.737 1.00 0.00 H new ATOM 0 HB2 LYS X 22 13.927 -2.183 3.799 1.00 0.00 H new ATOM 0 HB3 LYS X 22 14.162 -2.665 2.131 1.00 0.00 H new ATOM 0 HG2 LYS X 22 16.256 -3.894 2.862 1.00 0.00 H new ATOM 0 HG3 LYS X 22 15.827 -3.529 4.521 1.00 0.00 H new ATOM 0 HD2 LYS X 22 14.160 -5.127 2.543 1.00 0.00 H new ATOM 0 HD3 LYS X 22 15.058 -5.775 3.902 1.00 0.00 H new ATOM 0 HE2 LYS X 22 13.634 -4.530 5.480 1.00 0.00 H new ATOM 0 HE3 LYS X 22 12.776 -3.778 4.150 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 11.554 -5.650 5.035 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 12.024 -5.967 3.434 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 12.855 -6.696 4.723 1.00 0.00 H new ATOM 397 N LYS X 23 16.118 -0.958 0.497 1.00 0.00 N ATOM 398 CA LYS X 23 16.828 -1.139 -0.775 1.00 0.00 C ATOM 399 C LYS X 23 16.629 -2.554 -1.324 1.00 0.00 C ATOM 400 O LYS X 23 16.219 -2.729 -2.473 1.00 0.00 O ATOM 401 CB LYS X 23 18.323 -0.825 -0.636 1.00 0.00 C ATOM 402 CG LYS X 23 19.084 -0.861 -1.951 1.00 0.00 C ATOM 403 CD LYS X 23 18.602 0.223 -2.902 1.00 0.00 C ATOM 404 CE LYS X 23 19.414 0.238 -4.185 1.00 0.00 C ATOM 405 NZ LYS X 23 20.869 0.367 -3.914 1.00 0.00 N ATOM 0 H LYS X 23 15.286 -0.374 0.418 1.00 0.00 H new ATOM 0 HA LYS X 23 16.400 -0.431 -1.485 1.00 0.00 H new ATOM 0 HB2 LYS X 23 18.437 0.162 -0.188 1.00 0.00 H new ATOM 0 HB3 LYS X 23 18.772 -1.541 0.052 1.00 0.00 H new ATOM 0 HG2 LYS X 23 20.149 -0.732 -1.760 1.00 0.00 H new ATOM 0 HG3 LYS X 23 18.960 -1.838 -2.418 1.00 0.00 H new ATOM 0 HD2 LYS X 23 17.550 0.061 -3.138 1.00 0.00 H new ATOM 0 HD3 LYS X 23 18.673 1.195 -2.414 1.00 0.00 H new ATOM 0 HE2 LYS X 23 19.228 -0.679 -4.744 1.00 0.00 H new ATOM 0 HE3 LYS X 23 19.086 1.066 -4.813 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 21.362 0.644 -4.787 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 21.023 1.092 -3.185 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 21.242 -0.545 -3.580 1.00 0.00 H new ATOM 419 N ALA X 24 16.910 -3.552 -0.499 1.00 0.00 N ATOM 420 CA ALA X 24 16.784 -4.946 -0.901 1.00 0.00 C ATOM 421 C ALA X 24 15.339 -5.415 -0.795 1.00 0.00 C ATOM 422 O ALA X 24 14.753 -5.796 -1.830 1.00 0.00 O ATOM 423 CB ALA X 24 17.685 -5.823 -0.048 1.00 0.00 C ATOM 424 OXT ALA X 24 14.785 -5.380 0.324 1.00 0.00 O ATOM 0 H ALA X 24 17.229 -3.421 0.461 1.00 0.00 H new ATOM 0 HA ALA X 24 17.093 -5.029 -1.943 1.00 0.00 H new ATOM 0 HB1 ALA X 24 17.581 -6.863 -0.359 1.00 0.00 H new ATOM 0 HB2 ALA X 24 18.721 -5.509 -0.172 1.00 0.00 H new ATOM 0 HB3 ALA X 24 17.400 -5.727 1.000 1.00 0.00 H new TER 430 ALA X 24