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+ 175:sc= -0.0119 (180deg=-0.0419) USER MOD Single : X 1 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0177) USER MOD Single : X 2 LYS NZ :NH3+ 166:sc= -0.0364 (180deg=-0.27) 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+ 176:sc= 0 (180deg=-0.00979) USER MOD Single : X 20 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0313) USER MOD Single : X 22 LYS NZ :NH3+ 171:sc=-0.00291 (180deg=-0.116) USER MOD Single : X 23 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0387) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS X 1 2.477 2.498 9.944 1.00 0.00 N ATOM 2 CA LYS X 1 2.741 2.229 8.514 1.00 0.00 C ATOM 3 C LYS X 1 4.144 1.662 8.315 1.00 0.00 C ATOM 4 O LYS X 1 4.959 2.215 7.578 1.00 0.00 O ATOM 5 CB LYS X 1 2.543 3.504 7.679 1.00 0.00 C ATOM 6 CG LYS X 1 3.329 4.711 8.171 1.00 0.00 C ATOM 7 CD LYS X 1 3.178 5.886 7.218 1.00 0.00 C ATOM 8 CE LYS X 1 3.993 7.089 7.668 1.00 0.00 C ATOM 9 NZ LYS X 1 3.473 7.690 8.926 1.00 0.00 N ATOM 0 H1 LYS X 1 1.551 2.961 10.045 1.00 0.00 H new ATOM 0 H2 LYS X 1 2.475 1.602 10.471 1.00 0.00 H new ATOM 0 H3 LYS X 1 3.219 3.121 10.323 1.00 0.00 H new ATOM 0 HA LYS X 1 2.026 1.481 8.171 1.00 0.00 H new ATOM 0 HB2 LYS X 1 2.829 3.296 6.648 1.00 0.00 H new ATOM 0 HB3 LYS X 1 1.483 3.756 7.670 1.00 0.00 H new ATOM 0 HG2 LYS X 1 2.980 4.996 9.164 1.00 0.00 H new ATOM 0 HG3 LYS X 1 4.383 4.449 8.266 1.00 0.00 H new ATOM 0 HD2 LYS X 1 3.494 5.586 6.219 1.00 0.00 H new ATOM 0 HD3 LYS X 1 2.127 6.165 7.149 1.00 0.00 H new ATOM 0 HE2 LYS X 1 5.030 6.787 7.815 1.00 0.00 H new ATOM 0 HE3 LYS X 1 3.989 7.842 6.880 1.00 0.00 H new ATOM 0 HZ1 LYS X 1 4.008 8.554 9.145 1.00 0.00 H new ATOM 0 HZ2 LYS X 1 2.467 7.926 8.808 1.00 0.00 H new ATOM 0 HZ3 LYS X 1 3.580 7.010 9.706 1.00 0.00 H new ATOM 25 N LYS X 2 4.421 0.549 8.977 1.00 0.00 N ATOM 26 CA LYS X 2 5.688 -0.137 8.800 1.00 0.00 C ATOM 27 C LYS X 2 5.529 -1.263 7.789 1.00 0.00 C ATOM 28 O LYS X 2 5.886 -1.119 6.622 1.00 0.00 O ATOM 29 CB LYS X 2 6.202 -0.708 10.124 1.00 0.00 C ATOM 30 CG LYS X 2 6.524 0.343 11.175 1.00 0.00 C ATOM 31 CD LYS X 2 7.035 -0.306 12.451 1.00 0.00 C ATOM 32 CE LYS X 2 7.338 0.723 13.528 1.00 0.00 C ATOM 33 NZ LYS X 2 6.135 1.518 13.888 1.00 0.00 N ATOM 0 H LYS X 2 3.786 0.104 9.640 1.00 0.00 H new ATOM 0 HA LYS X 2 6.415 0.589 8.435 1.00 0.00 H new ATOM 0 HB2 LYS X 2 5.454 -1.391 10.527 1.00 0.00 H new ATOM 0 HB3 LYS X 2 7.098 -1.297 9.929 1.00 0.00 H new ATOM 0 HG2 LYS X 2 7.274 1.033 10.788 1.00 0.00 H new ATOM 0 HG3 LYS X 2 5.632 0.931 11.393 1.00 0.00 H new ATOM 0 HD2 LYS X 2 6.292 -1.012 12.822 1.00 0.00 H new ATOM 0 HD3 LYS X 2 7.936 -0.878 12.232 1.00 0.00 H new ATOM 0 HE2 LYS X 2 7.719 0.218 14.416 1.00 0.00 H new ATOM 0 HE3 LYS X 2 8.125 1.392 13.180 1.00 0.00 H new ATOM 0 HZ1 LYS X 2 6.312 2.034 14.773 1.00 0.00 H new ATOM 0 HZ2 LYS X 2 5.926 2.196 13.127 1.00 0.00 H new ATOM 0 HZ3 LYS X 2 5.323 0.881 14.016 1.00 0.00 H new ATOM 47 N LEU X 3 4.937 -2.362 8.236 1.00 0.00 N ATOM 48 CA LEU X 3 4.819 -3.554 7.411 1.00 0.00 C ATOM 49 C LEU X 3 3.530 -3.538 6.598 1.00 0.00 C ATOM 50 O LEU X 3 3.333 -4.377 5.719 1.00 0.00 O ATOM 51 CB LEU X 3 4.880 -4.803 8.292 1.00 0.00 C ATOM 52 CG LEU X 3 6.166 -4.950 9.104 1.00 0.00 C ATOM 53 CD1 LEU X 3 6.070 -6.130 10.056 1.00 0.00 C ATOM 54 CD2 LEU X 3 7.364 -5.103 8.180 1.00 0.00 C ATOM 0 H LEU X 3 4.531 -2.452 9.167 1.00 0.00 H new ATOM 0 HA LEU X 3 5.653 -3.570 6.709 1.00 0.00 H new ATOM 0 HB2 LEU X 3 4.033 -4.789 8.978 1.00 0.00 H new ATOM 0 HB3 LEU X 3 4.763 -5.683 7.660 1.00 0.00 H new ATOM 0 HG LEU X 3 6.301 -4.046 9.697 1.00 0.00 H new ATOM 0 HD11 LEU X 3 6.996 -6.216 10.624 1.00 0.00 H new ATOM 0 HD12 LEU X 3 5.237 -5.977 10.742 1.00 0.00 H new ATOM 0 HD13 LEU X 3 5.908 -7.045 9.486 1.00 0.00 H new ATOM 0 HD21 LEU X 3 8.271 -5.206 8.775 1.00 0.00 H new ATOM 0 HD22 LEU X 3 7.234 -5.990 7.559 1.00 0.00 H new ATOM 0 HD23 LEU X 3 7.447 -4.223 7.542 1.00 0.00 H new ATOM 66 N LYS X 4 2.653 -2.586 6.891 1.00 0.00 N ATOM 67 CA LYS X 4 1.415 -2.445 6.136 1.00 0.00 C ATOM 68 C LYS X 4 1.626 -1.474 4.979 1.00 0.00 C ATOM 69 O LYS X 4 0.906 -1.503 3.982 1.00 0.00 O ATOM 70 CB LYS X 4 0.277 -1.957 7.039 1.00 0.00 C ATOM 71 CG LYS X 4 -1.101 -2.306 6.503 1.00 0.00 C ATOM 72 CD LYS X 4 -1.322 -3.809 6.525 1.00 0.00 C ATOM 73 CE LYS X 4 -2.653 -4.202 5.904 1.00 0.00 C ATOM 74 NZ LYS X 4 -2.940 -5.644 6.113 1.00 0.00 N ATOM 0 H LYS X 4 2.775 -1.905 7.640 1.00 0.00 H new ATOM 0 HA LYS X 4 1.136 -3.421 5.739 1.00 0.00 H new ATOM 0 HB2 LYS X 4 0.396 -2.393 8.031 1.00 0.00 H new ATOM 0 HB3 LYS X 4 0.352 -0.876 7.155 1.00 0.00 H new ATOM 0 HG2 LYS X 4 -1.866 -1.812 7.103 1.00 0.00 H new ATOM 0 HG3 LYS X 4 -1.205 -1.933 5.484 1.00 0.00 H new ATOM 0 HD2 LYS X 4 -0.512 -4.302 5.987 1.00 0.00 H new ATOM 0 HD3 LYS X 4 -1.284 -4.165 7.554 1.00 0.00 H new ATOM 0 HE2 LYS X 4 -3.452 -3.603 6.341 1.00 0.00 H new ATOM 0 HE3 LYS X 4 -2.638 -3.983 4.836 1.00 0.00 H new ATOM 0 HZ1 LYS X 4 -3.854 -5.883 5.678 1.00 0.00 H new ATOM 0 HZ2 LYS X 4 -2.189 -6.215 5.675 1.00 0.00 H new ATOM 0 HZ3 LYS X 4 -2.978 -5.846 7.132 1.00 0.00 H new ATOM 88 N LEU X 5 2.628 -0.620 5.116 1.00 0.00 N ATOM 89 CA LEU X 5 2.983 0.316 4.062 1.00 0.00 C ATOM 90 C LEU X 5 3.974 -0.341 3.112 1.00 0.00 C ATOM 91 O LEU X 5 3.938 -0.126 1.900 1.00 0.00 O ATOM 92 CB LEU X 5 3.591 1.587 4.665 1.00 0.00 C ATOM 93 CG LEU X 5 3.952 2.685 3.662 1.00 0.00 C ATOM 94 CD1 LEU X 5 2.700 3.247 3.008 1.00 0.00 C ATOM 95 CD2 LEU X 5 4.739 3.793 4.341 1.00 0.00 C ATOM 0 H LEU X 5 3.212 -0.556 5.950 1.00 0.00 H new ATOM 0 HA LEU X 5 2.085 0.591 3.509 1.00 0.00 H new ATOM 0 HB2 LEU X 5 2.887 1.998 5.389 1.00 0.00 H new ATOM 0 HB3 LEU X 5 4.491 1.312 5.216 1.00 0.00 H new ATOM 0 HG LEU X 5 4.577 2.244 2.886 1.00 0.00 H new ATOM 0 HD11 LEU X 5 2.979 4.026 2.298 1.00 0.00 H new ATOM 0 HD12 LEU X 5 2.174 2.449 2.483 1.00 0.00 H new ATOM 0 HD13 LEU X 5 2.048 3.669 3.773 1.00 0.00 H new ATOM 0 HD21 LEU X 5 4.986 4.564 3.611 1.00 0.00 H new ATOM 0 HD22 LEU X 5 4.139 4.229 5.140 1.00 0.00 H new ATOM 0 HD23 LEU X 5 5.658 3.383 4.760 1.00 0.00 H new ATOM 107 N ALA X 6 4.833 -1.178 3.678 1.00 0.00 N ATOM 108 CA ALA X 6 5.862 -1.866 2.906 1.00 0.00 C ATOM 109 C ALA X 6 5.312 -3.109 2.210 1.00 0.00 C ATOM 110 O ALA X 6 6.067 -4.010 1.853 1.00 0.00 O ATOM 111 CB ALA X 6 7.033 -2.235 3.805 1.00 0.00 C ATOM 0 H ALA X 6 4.838 -1.398 4.674 1.00 0.00 H new ATOM 0 HA ALA X 6 6.208 -1.183 2.130 1.00 0.00 H new ATOM 0 HB1 ALA X 6 7.795 -2.748 3.218 1.00 0.00 H new ATOM 0 HB2 ALA X 6 7.458 -1.330 4.239 1.00 0.00 H new ATOM 0 HB3 ALA X 6 6.686 -2.892 4.603 1.00 0.00 H new ATOM 117 N LEU X 7 3.998 -3.150 2.010 1.00 0.00 N ATOM 118 CA LEU X 7 3.377 -4.247 1.281 1.00 0.00 C ATOM 119 C LEU X 7 3.795 -4.193 -0.181 1.00 0.00 C ATOM 120 O LEU X 7 4.235 -5.189 -0.759 1.00 0.00 O ATOM 121 CB LEU X 7 1.849 -4.172 1.386 1.00 0.00 C ATOM 122 CG LEU X 7 1.265 -4.482 2.767 1.00 0.00 C ATOM 123 CD1 LEU X 7 -0.248 -4.315 2.751 1.00 0.00 C ATOM 124 CD2 LEU X 7 1.637 -5.894 3.197 1.00 0.00 C ATOM 0 H LEU X 7 3.346 -2.439 2.342 1.00 0.00 H new ATOM 0 HA LEU X 7 3.709 -5.188 1.721 1.00 0.00 H new ATOM 0 HB2 LEU X 7 1.531 -3.171 1.093 1.00 0.00 H new ATOM 0 HB3 LEU X 7 1.419 -4.867 0.665 1.00 0.00 H new ATOM 0 HG LEU X 7 1.685 -3.779 3.486 1.00 0.00 H new ATOM 0 HD11 LEU X 7 -0.649 -4.539 3.739 1.00 0.00 H new ATOM 0 HD12 LEU X 7 -0.498 -3.289 2.482 1.00 0.00 H new ATOM 0 HD13 LEU X 7 -0.682 -4.998 2.020 1.00 0.00 H new ATOM 0 HD21 LEU X 7 1.214 -6.098 4.181 1.00 0.00 H new ATOM 0 HD22 LEU X 7 1.242 -6.610 2.476 1.00 0.00 H new ATOM 0 HD23 LEU X 7 2.722 -5.987 3.242 1.00 0.00 H new ATOM 136 N ALA X 8 3.659 -3.015 -0.765 1.00 0.00 N ATOM 137 CA ALA X 8 4.033 -2.802 -2.154 1.00 0.00 C ATOM 138 C ALA X 8 4.500 -1.366 -2.396 1.00 0.00 C ATOM 139 O ALA X 8 5.145 -1.090 -3.407 1.00 0.00 O ATOM 140 CB ALA X 8 2.868 -3.140 -3.074 1.00 0.00 C ATOM 0 H ALA X 8 3.291 -2.187 -0.297 1.00 0.00 H new ATOM 0 HA ALA X 8 4.868 -3.466 -2.378 1.00 0.00 H new ATOM 0 HB1 ALA X 8 3.163 -2.976 -4.110 1.00 0.00 H new ATOM 0 HB2 ALA X 8 2.588 -4.185 -2.938 1.00 0.00 H new ATOM 0 HB3 ALA X 8 2.017 -2.502 -2.833 1.00 0.00 H new ATOM 146 N LYS X 9 4.161 -0.460 -1.462 1.00 0.00 N ATOM 147 CA LYS X 9 4.541 0.961 -1.538 1.00 0.00 C ATOM 148 C LYS X 9 3.779 1.690 -2.648 1.00 0.00 C ATOM 149 O LYS X 9 2.995 2.600 -2.384 1.00 0.00 O ATOM 150 CB LYS X 9 6.050 1.129 -1.763 1.00 0.00 C ATOM 151 CG LYS X 9 6.920 0.533 -0.668 1.00 0.00 C ATOM 152 CD LYS X 9 8.391 0.674 -1.018 1.00 0.00 C ATOM 153 CE LYS X 9 9.287 0.014 0.015 1.00 0.00 C ATOM 154 NZ LYS X 9 10.720 0.110 -0.365 1.00 0.00 N ATOM 0 H LYS X 9 3.615 -0.693 -0.632 1.00 0.00 H new ATOM 0 HA LYS X 9 4.275 1.405 -0.579 1.00 0.00 H new ATOM 0 HB2 LYS X 9 6.317 0.667 -2.714 1.00 0.00 H new ATOM 0 HB3 LYS X 9 6.276 2.192 -1.851 1.00 0.00 H new ATOM 0 HG2 LYS X 9 6.716 1.033 0.279 1.00 0.00 H new ATOM 0 HG3 LYS X 9 6.672 -0.520 -0.532 1.00 0.00 H new ATOM 0 HD2 LYS X 9 8.575 0.228 -1.996 1.00 0.00 H new ATOM 0 HD3 LYS X 9 8.645 1.731 -1.096 1.00 0.00 H new ATOM 0 HE2 LYS X 9 9.135 0.487 0.985 1.00 0.00 H new ATOM 0 HE3 LYS X 9 9.008 -1.034 0.124 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 11.304 -0.351 0.362 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 10.869 -0.363 -1.279 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 10.992 1.111 -0.444 1.00 0.00 H new ATOM 168 N LEU X 10 4.004 1.266 -3.882 1.00 0.00 N ATOM 169 CA LEU X 10 3.450 1.937 -5.051 1.00 0.00 C ATOM 170 C LEU X 10 2.043 1.446 -5.381 1.00 0.00 C ATOM 171 O LEU X 10 1.479 1.815 -6.411 1.00 0.00 O ATOM 172 CB LEU X 10 4.390 1.738 -6.254 1.00 0.00 C ATOM 173 CG LEU X 10 4.901 0.307 -6.476 1.00 0.00 C ATOM 174 CD1 LEU X 10 3.819 -0.591 -7.060 1.00 0.00 C ATOM 175 CD2 LEU X 10 6.128 0.312 -7.374 1.00 0.00 C ATOM 0 H LEU X 10 4.574 0.449 -4.103 1.00 0.00 H new ATOM 0 HA LEU X 10 3.370 3.000 -4.823 1.00 0.00 H new ATOM 0 HB2 LEU X 10 3.869 2.061 -7.155 1.00 0.00 H new ATOM 0 HB3 LEU X 10 5.251 2.395 -6.131 1.00 0.00 H new ATOM 0 HG LEU X 10 5.178 -0.098 -5.503 1.00 0.00 H new ATOM 0 HD11 LEU X 10 4.218 -1.595 -7.203 1.00 0.00 H new ATOM 0 HD12 LEU X 10 2.971 -0.631 -6.376 1.00 0.00 H new ATOM 0 HD13 LEU X 10 3.492 -0.190 -8.020 1.00 0.00 H new ATOM 0 HD21 LEU X 10 6.476 -0.711 -7.520 1.00 0.00 H new ATOM 0 HD22 LEU X 10 5.871 0.749 -8.339 1.00 0.00 H new ATOM 0 HD23 LEU X 10 6.918 0.901 -6.908 1.00 0.00 H new ATOM 187 N ALA X 11 1.473 0.626 -4.509 1.00 0.00 N ATOM 188 CA ALA X 11 0.161 0.051 -4.762 1.00 0.00 C ATOM 189 C ALA X 11 -0.836 0.425 -3.667 1.00 0.00 C ATOM 190 O ALA X 11 -1.068 -0.343 -2.738 1.00 0.00 O ATOM 191 CB ALA X 11 0.267 -1.459 -4.893 1.00 0.00 C ATOM 0 H ALA X 11 1.897 0.346 -3.625 1.00 0.00 H new ATOM 0 HA ALA X 11 -0.211 0.463 -5.700 1.00 0.00 H new ATOM 0 HB1 ALA X 11 -0.721 -1.878 -5.082 1.00 0.00 H new ATOM 0 HB2 ALA X 11 0.931 -1.707 -5.721 1.00 0.00 H new ATOM 0 HB3 ALA X 11 0.668 -1.877 -3.970 1.00 0.00 H new ATOM 197 N PRO X 12 -1.444 1.619 -3.772 1.00 0.00 N ATOM 198 CA PRO X 12 -2.412 2.113 -2.789 1.00 0.00 C ATOM 199 C PRO X 12 -3.771 1.431 -2.915 1.00 0.00 C ATOM 200 O PRO X 12 -4.578 1.459 -1.983 1.00 0.00 O ATOM 201 CB PRO X 12 -2.542 3.612 -3.113 1.00 0.00 C ATOM 202 CG PRO X 12 -1.497 3.901 -4.143 1.00 0.00 C ATOM 203 CD PRO X 12 -1.225 2.600 -4.840 1.00 0.00 C ATOM 0 HA PRO X 12 -2.080 1.912 -1.770 1.00 0.00 H new ATOM 0 HB2 PRO X 12 -3.538 3.845 -3.491 1.00 0.00 H new ATOM 0 HB3 PRO X 12 -2.389 4.219 -2.221 1.00 0.00 H new ATOM 0 HG2 PRO X 12 -1.844 4.656 -4.849 1.00 0.00 H new ATOM 0 HG3 PRO X 12 -0.591 4.291 -3.679 1.00 0.00 H new ATOM 0 HD2 PRO X 12 -1.899 2.441 -5.682 1.00 0.00 H new ATOM 0 HD3 PRO X 12 -0.209 2.554 -5.232 1.00 0.00 H new ATOM 211 N LEU X 13 -4.006 0.803 -4.063 1.00 0.00 N ATOM 212 CA LEU X 13 -5.287 0.160 -4.352 1.00 0.00 C ATOM 213 C LEU X 13 -5.667 -0.854 -3.273 1.00 0.00 C ATOM 214 O LEU X 13 -6.804 -0.874 -2.804 1.00 0.00 O ATOM 215 CB LEU X 13 -5.272 -0.509 -5.738 1.00 0.00 C ATOM 216 CG LEU X 13 -4.081 -1.431 -6.036 1.00 0.00 C ATOM 217 CD1 LEU X 13 -4.461 -2.458 -7.089 1.00 0.00 C ATOM 218 CD2 LEU X 13 -2.886 -0.623 -6.523 1.00 0.00 C ATOM 0 H LEU X 13 -3.321 0.725 -4.815 1.00 0.00 H new ATOM 0 HA LEU X 13 -6.045 0.943 -4.356 1.00 0.00 H new ATOM 0 HB2 LEU X 13 -6.189 -1.088 -5.848 1.00 0.00 H new ATOM 0 HB3 LEU X 13 -5.297 0.274 -6.496 1.00 0.00 H new ATOM 0 HG LEU X 13 -3.810 -1.944 -5.113 1.00 0.00 H new ATOM 0 HD11 LEU X 13 -3.607 -3.105 -7.291 1.00 0.00 H new ATOM 0 HD12 LEU X 13 -5.295 -3.059 -6.727 1.00 0.00 H new ATOM 0 HD13 LEU X 13 -4.754 -1.947 -8.006 1.00 0.00 H new ATOM 0 HD21 LEU X 13 -2.052 -1.294 -6.729 1.00 0.00 H new ATOM 0 HD22 LEU X 13 -3.155 -0.089 -7.434 1.00 0.00 H new ATOM 0 HD23 LEU X 13 -2.594 0.093 -5.755 1.00 0.00 H new ATOM 230 N TRP X 14 -4.711 -1.676 -2.856 1.00 0.00 N ATOM 231 CA TRP X 14 -4.981 -2.679 -1.838 1.00 0.00 C ATOM 232 C TRP X 14 -4.182 -2.386 -0.578 1.00 0.00 C ATOM 233 O TRP X 14 -4.107 -3.206 0.335 1.00 0.00 O ATOM 234 CB TRP X 14 -4.698 -4.095 -2.361 1.00 0.00 C ATOM 235 CG TRP X 14 -3.286 -4.329 -2.811 1.00 0.00 C ATOM 236 CD1 TRP X 14 -2.746 -4.004 -4.023 1.00 0.00 C ATOM 237 CD2 TRP X 14 -2.239 -4.968 -2.068 1.00 0.00 C ATOM 238 NE1 TRP X 14 -1.430 -4.394 -4.075 1.00 0.00 N ATOM 239 CE2 TRP X 14 -1.096 -4.988 -2.887 1.00 0.00 C ATOM 240 CE3 TRP X 14 -2.159 -5.519 -0.788 1.00 0.00 C ATOM 241 CZ2 TRP X 14 0.112 -5.537 -2.468 1.00 0.00 C ATOM 242 CZ3 TRP X 14 -0.961 -6.069 -0.374 1.00 0.00 C ATOM 243 CH2 TRP X 14 0.161 -6.072 -1.212 1.00 0.00 C ATOM 0 H TRP X 14 -3.752 -1.667 -3.204 1.00 0.00 H new ATOM 0 HA TRP X 14 -6.041 -2.632 -1.587 1.00 0.00 H new ATOM 0 HB2 TRP X 14 -4.938 -4.812 -1.576 1.00 0.00 H new ATOM 0 HB3 TRP X 14 -5.369 -4.300 -3.195 1.00 0.00 H new ATOM 0 HD1 TRP X 14 -3.277 -3.512 -4.824 1.00 0.00 H new ATOM 0 HE1 TRP X 14 -0.803 -4.263 -4.869 1.00 0.00 H new ATOM 0 HE3 TRP X 14 -3.018 -5.515 -0.133 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 0.979 -5.540 -3.112 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 -0.889 -6.504 0.612 1.00 0.00 H new ATOM 0 HH2 TRP X 14 1.084 -6.506 -0.858 1.00 0.00 H new ATOM 254 N LYS X 15 -3.619 -1.185 -0.520 1.00 0.00 N ATOM 255 CA LYS X 15 -2.890 -0.727 0.658 1.00 0.00 C ATOM 256 C LYS X 15 -3.870 -0.079 1.636 1.00 0.00 C ATOM 257 O LYS X 15 -3.532 0.857 2.360 1.00 0.00 O ATOM 258 CB LYS X 15 -1.797 0.268 0.244 1.00 0.00 C ATOM 259 CG LYS X 15 -0.766 0.562 1.328 1.00 0.00 C ATOM 260 CD LYS X 15 0.284 1.551 0.841 1.00 0.00 C ATOM 261 CE LYS X 15 -0.323 2.913 0.530 1.00 0.00 C ATOM 262 NZ LYS X 15 -0.722 3.650 1.759 1.00 0.00 N ATOM 0 H LYS X 15 -3.654 -0.506 -1.280 1.00 0.00 H new ATOM 0 HA LYS X 15 -2.411 -1.575 1.147 1.00 0.00 H new ATOM 0 HB2 LYS X 15 -1.282 -0.122 -0.634 1.00 0.00 H new ATOM 0 HB3 LYS X 15 -2.269 1.204 -0.054 1.00 0.00 H new ATOM 0 HG2 LYS X 15 -1.266 0.964 2.209 1.00 0.00 H new ATOM 0 HG3 LYS X 15 -0.281 -0.366 1.633 1.00 0.00 H new ATOM 0 HD2 LYS X 15 1.058 1.663 1.600 1.00 0.00 H new ATOM 0 HD3 LYS X 15 0.768 1.156 -0.052 1.00 0.00 H new ATOM 0 HE2 LYS X 15 0.397 3.509 -0.030 1.00 0.00 H new ATOM 0 HE3 LYS X 15 -1.195 2.781 -0.111 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 -1.066 4.596 1.500 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 -1.478 3.128 2.247 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 0.099 3.741 2.391 1.00 0.00 H new ATOM 276 N ALA X 16 -5.100 -0.585 1.611 1.00 0.00 N ATOM 277 CA ALA X 16 -6.172 -0.120 2.489 1.00 0.00 C ATOM 278 C ALA X 16 -6.519 1.345 2.237 1.00 0.00 C ATOM 279 O ALA X 16 -6.880 2.082 3.158 1.00 0.00 O ATOM 280 CB ALA X 16 -5.816 -0.353 3.954 1.00 0.00 C ATOM 0 H ALA X 16 -5.383 -1.333 0.978 1.00 0.00 H new ATOM 0 HA ALA X 16 -7.060 -0.707 2.255 1.00 0.00 H new ATOM 0 HB1 ALA X 16 -6.630 0.001 4.587 1.00 0.00 H new ATOM 0 HB2 ALA X 16 -5.660 -1.418 4.126 1.00 0.00 H new ATOM 0 HB3 ALA X 16 -4.903 0.191 4.198 1.00 0.00 H new ATOM 286 N LEU X 17 -6.411 1.767 0.985 1.00 0.00 N ATOM 287 CA LEU X 17 -6.843 3.096 0.600 1.00 0.00 C ATOM 288 C LEU X 17 -8.114 2.981 -0.221 1.00 0.00 C ATOM 289 O LEU X 17 -9.196 3.324 0.248 1.00 0.00 O ATOM 290 CB LEU X 17 -5.759 3.818 -0.201 1.00 0.00 C ATOM 291 CG LEU X 17 -6.108 5.247 -0.627 1.00 0.00 C ATOM 292 CD1 LEU X 17 -6.281 6.146 0.588 1.00 0.00 C ATOM 293 CD2 LEU X 17 -5.041 5.801 -1.557 1.00 0.00 C ATOM 0 H LEU X 17 -6.028 1.207 0.223 1.00 0.00 H new ATOM 0 HA LEU X 17 -7.034 3.682 1.499 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -4.847 3.846 0.395 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -5.539 3.233 -1.094 1.00 0.00 H new ATOM 0 HG LEU X 17 -7.055 5.221 -1.166 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -6.528 7.156 0.261 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -7.085 5.760 1.215 1.00 0.00 H new ATOM 0 HD13 LEU X 17 -5.353 6.167 1.160 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -5.305 6.817 -1.850 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -4.080 5.810 -1.043 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -4.972 5.174 -2.446 1.00 0.00 H new ATOM 305 N ALA X 18 -7.986 2.450 -1.429 1.00 0.00 N ATOM 306 CA ALA X 18 -9.139 2.234 -2.285 1.00 0.00 C ATOM 307 C ALA X 18 -10.035 1.150 -1.701 1.00 0.00 C ATOM 308 O ALA X 18 -11.260 1.228 -1.786 1.00 0.00 O ATOM 309 CB ALA X 18 -8.698 1.861 -3.693 1.00 0.00 C ATOM 0 H ALA X 18 -7.096 2.162 -1.836 1.00 0.00 H new ATOM 0 HA ALA X 18 -9.708 3.162 -2.340 1.00 0.00 H new ATOM 0 HB1 ALA X 18 -9.576 1.703 -4.319 1.00 0.00 H new ATOM 0 HB2 ALA X 18 -8.094 2.667 -4.111 1.00 0.00 H new ATOM 0 HB3 ALA X 18 -8.107 0.946 -3.659 1.00 0.00 H new ATOM 315 N LEU X 19 -9.414 0.158 -1.072 1.00 0.00 N ATOM 316 CA LEU X 19 -10.144 -0.966 -0.500 1.00 0.00 C ATOM 317 C LEU X 19 -11.007 -0.526 0.684 1.00 0.00 C ATOM 318 O LEU X 19 -12.003 -1.164 1.010 1.00 0.00 O ATOM 319 CB LEU X 19 -9.155 -2.048 -0.060 1.00 0.00 C ATOM 320 CG LEU X 19 -9.784 -3.321 0.516 1.00 0.00 C ATOM 321 CD1 LEU X 19 -10.626 -4.025 -0.538 1.00 0.00 C ATOM 322 CD2 LEU X 19 -8.706 -4.253 1.050 1.00 0.00 C ATOM 0 H LEU X 19 -8.403 0.110 -0.945 1.00 0.00 H new ATOM 0 HA LEU X 19 -10.810 -1.368 -1.264 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -8.539 -2.323 -0.916 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -8.487 -1.623 0.689 1.00 0.00 H new ATOM 0 HG LEU X 19 -10.436 -3.039 1.343 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -11.065 -4.927 -0.111 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -11.421 -3.359 -0.873 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -9.997 -4.295 -1.386 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -9.170 -5.152 1.455 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -8.029 -4.527 0.241 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -8.145 -3.748 1.837 1.00 0.00 H new ATOM 334 N LYS X 20 -10.631 0.580 1.310 1.00 0.00 N ATOM 335 CA LYS X 20 -11.320 1.044 2.505 1.00 0.00 C ATOM 336 C LYS X 20 -12.179 2.267 2.193 1.00 0.00 C ATOM 337 O LYS X 20 -13.096 2.605 2.940 1.00 0.00 O ATOM 338 CB LYS X 20 -10.294 1.375 3.594 1.00 0.00 C ATOM 339 CG LYS X 20 -10.875 1.453 4.996 1.00 0.00 C ATOM 340 CD LYS X 20 -9.809 1.823 6.013 1.00 0.00 C ATOM 341 CE LYS X 20 -10.325 1.714 7.441 1.00 0.00 C ATOM 342 NZ LYS X 20 -11.483 2.613 7.700 1.00 0.00 N ATOM 0 H LYS X 20 -9.855 1.171 1.011 1.00 0.00 H new ATOM 0 HA LYS X 20 -11.978 0.252 2.862 1.00 0.00 H new ATOM 0 HB2 LYS X 20 -9.509 0.619 3.580 1.00 0.00 H new ATOM 0 HB3 LYS X 20 -9.822 2.328 3.355 1.00 0.00 H new ATOM 0 HG2 LYS X 20 -11.676 2.192 5.020 1.00 0.00 H new ATOM 0 HG3 LYS X 20 -11.318 0.494 5.263 1.00 0.00 H new ATOM 0 HD2 LYS X 20 -8.946 1.170 5.888 1.00 0.00 H new ATOM 0 HD3 LYS X 20 -9.468 2.841 5.827 1.00 0.00 H new ATOM 0 HE2 LYS X 20 -10.618 0.683 7.640 1.00 0.00 H new ATOM 0 HE3 LYS X 20 -9.519 1.956 8.134 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 -11.764 2.538 8.699 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 -11.214 3.595 7.488 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 -12.281 2.334 7.094 1.00 0.00 H new ATOM 356 N LEU X 21 -11.871 2.936 1.090 1.00 0.00 N ATOM 357 CA LEU X 21 -12.623 4.114 0.672 1.00 0.00 C ATOM 358 C LEU X 21 -13.801 3.718 -0.209 1.00 0.00 C ATOM 359 O LEU X 21 -14.919 4.194 -0.016 1.00 0.00 O ATOM 360 CB LEU X 21 -11.710 5.087 -0.080 1.00 0.00 C ATOM 361 CG LEU X 21 -12.374 6.375 -0.575 1.00 0.00 C ATOM 362 CD1 LEU X 21 -12.861 7.211 0.598 1.00 0.00 C ATOM 363 CD2 LEU X 21 -11.403 7.175 -1.425 1.00 0.00 C ATOM 0 H LEU X 21 -11.104 2.683 0.467 1.00 0.00 H new ATOM 0 HA LEU X 21 -13.009 4.607 1.564 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -10.880 5.356 0.574 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -11.284 4.567 -0.938 1.00 0.00 H new ATOM 0 HG LEU X 21 -13.235 6.106 -1.187 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -13.330 8.122 0.226 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -13.587 6.639 1.176 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -12.016 7.472 1.235 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -11.888 8.088 -1.770 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -10.526 7.432 -0.831 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -11.096 6.580 -2.285 1.00 0.00 H new ATOM 375 N LYS X 22 -13.550 2.839 -1.172 1.00 0.00 N ATOM 376 CA LYS X 22 -14.581 2.439 -2.118 1.00 0.00 C ATOM 377 C LYS X 22 -15.470 1.344 -1.546 1.00 0.00 C ATOM 378 O LYS X 22 -16.622 1.199 -1.951 1.00 0.00 O ATOM 379 CB LYS X 22 -13.946 1.970 -3.426 1.00 0.00 C ATOM 380 CG LYS X 22 -13.300 3.092 -4.225 1.00 0.00 C ATOM 381 CD LYS X 22 -12.625 2.578 -5.493 1.00 0.00 C ATOM 382 CE LYS X 22 -13.592 1.832 -6.403 1.00 0.00 C ATOM 383 NZ LYS X 22 -14.792 2.645 -6.735 1.00 0.00 N ATOM 0 H LYS X 22 -12.645 2.392 -1.317 1.00 0.00 H new ATOM 0 HA LYS X 22 -15.207 3.310 -2.315 1.00 0.00 H new ATOM 0 HB2 LYS X 22 -13.194 1.213 -3.204 1.00 0.00 H new ATOM 0 HB3 LYS X 22 -14.709 1.491 -4.039 1.00 0.00 H new ATOM 0 HG2 LYS X 22 -14.057 3.829 -4.491 1.00 0.00 H new ATOM 0 HG3 LYS X 22 -12.563 3.601 -3.604 1.00 0.00 H new ATOM 0 HD2 LYS X 22 -12.192 3.418 -6.037 1.00 0.00 H new ATOM 0 HD3 LYS X 22 -11.802 1.917 -5.221 1.00 0.00 H new ATOM 0 HE2 LYS X 22 -13.079 1.552 -7.323 1.00 0.00 H new ATOM 0 HE3 LYS X 22 -13.905 0.907 -5.918 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 -15.345 2.163 -7.472 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 -15.378 2.763 -5.884 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 -14.494 3.579 -7.082 1.00 0.00 H new ATOM 397 N LYS X 23 -14.944 0.574 -0.602 1.00 0.00 N ATOM 398 CA LYS X 23 -15.722 -0.494 -0.002 1.00 0.00 C ATOM 399 C LYS X 23 -16.050 -0.185 1.449 1.00 0.00 C ATOM 400 O LYS X 23 -15.179 0.218 2.224 1.00 0.00 O ATOM 401 CB LYS X 23 -14.994 -1.839 -0.092 1.00 0.00 C ATOM 402 CG LYS X 23 -14.812 -2.353 -1.513 1.00 0.00 C ATOM 403 CD LYS X 23 -16.129 -2.396 -2.287 1.00 0.00 C ATOM 404 CE LYS X 23 -17.223 -3.163 -1.547 1.00 0.00 C ATOM 405 NZ LYS X 23 -16.808 -4.547 -1.200 1.00 0.00 N ATOM 0 H LYS X 23 -13.995 0.669 -0.241 1.00 0.00 H new ATOM 0 HA LYS X 23 -16.652 -0.566 -0.566 1.00 0.00 H new ATOM 0 HB2 LYS X 23 -14.014 -1.742 0.376 1.00 0.00 H new ATOM 0 HB3 LYS X 23 -15.550 -2.580 0.483 1.00 0.00 H new ATOM 0 HG2 LYS X 23 -14.104 -1.714 -2.040 1.00 0.00 H new ATOM 0 HG3 LYS X 23 -14.378 -3.352 -1.483 1.00 0.00 H new ATOM 0 HD2 LYS X 23 -16.469 -1.377 -2.475 1.00 0.00 H new ATOM 0 HD3 LYS X 23 -15.960 -2.860 -3.259 1.00 0.00 H new ATOM 0 HE2 LYS X 23 -17.486 -2.626 -0.636 1.00 0.00 H new ATOM 0 HE3 LYS X 23 -18.120 -3.200 -2.166 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 -17.620 -5.065 -0.807 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 -16.469 -5.032 -2.055 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 -16.044 -4.514 -0.495 1.00 0.00 H new ATOM 419 N ALA X 24 -17.309 -0.367 1.804 1.00 0.00 N ATOM 420 CA ALA X 24 -17.751 -0.183 3.171 1.00 0.00 C ATOM 421 C ALA X 24 -17.988 -1.539 3.820 1.00 0.00 C ATOM 422 O ALA X 24 -17.055 -2.059 4.464 1.00 0.00 O ATOM 423 CB ALA X 24 -19.012 0.668 3.220 1.00 0.00 C ATOM 424 OXT ALA X 24 -19.094 -2.093 3.664 1.00 0.00 O ATOM 0 H ALA X 24 -18.047 -0.644 1.157 1.00 0.00 H new ATOM 0 HA ALA X 24 -16.974 0.342 3.726 1.00 0.00 H new ATOM 0 HB1 ALA X 24 -19.326 0.793 4.256 1.00 0.00 H new ATOM 0 HB2 ALA X 24 -18.809 1.645 2.782 1.00 0.00 H new ATOM 0 HB3 ALA X 24 -19.805 0.176 2.657 1.00 0.00 H new TER 430 ALA X 24