USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 247 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 ALA N :NH3+ -119:sc= 0.106 (180deg=0) USER MOD Single : X 3 LYS NZ :NH3+ 163:sc= -0.0173 (180deg=-0.353) USER MOD Single : X 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 8 LYS NZ :NH3+ -142:sc= -0.84 (180deg=-2.8!) USER MOD Single : X 9 LYS NZ :NH3+ 164:sc= -0.0292 (180deg=-0.402) USER MOD Single : X 11 LYS NZ :NH3+ -159:sc= -0.0781 (180deg=-0.447) USER MOD Single : X 12 ASN : amide:sc= -5.06! C(o=-5.1!,f=-5.3!) USER MOD Single : X 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 16 LYS NZ :NH3+ -116:sc= 0.501 (180deg=-1.28!) USER MOD Single : X 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 20 LYS NZ :NH3+ 163:sc= -0.0321 (180deg=-0.412) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA X 1 43.800 17.066 0.095 1.00 0.00 N ATOM 2 CA ALA X 1 44.791 16.830 -0.949 1.00 0.00 C ATOM 3 C ALA X 1 44.206 17.142 -2.319 1.00 0.00 C ATOM 4 O ALA X 1 43.088 17.642 -2.434 1.00 0.00 O ATOM 5 CB ALA X 1 45.249 15.380 -0.912 1.00 0.00 C ATOM 0 H1 ALA X 1 44.147 17.801 0.744 1.00 0.00 H new ATOM 0 H2 ALA X 1 42.908 17.380 -0.338 1.00 0.00 H new ATOM 0 H3 ALA X 1 43.637 16.186 0.625 1.00 0.00 H new ATOM 0 HA ALA X 1 45.643 17.485 -0.770 1.00 0.00 H new ATOM 0 HB1 ALA X 1 45.989 15.212 -1.695 1.00 0.00 H new ATOM 0 HB2 ALA X 1 45.693 15.163 0.060 1.00 0.00 H new ATOM 0 HB3 ALA X 1 44.394 14.724 -1.074 1.00 0.00 H new ATOM 13 N GLY X 2 44.974 16.827 -3.356 1.00 0.00 N ATOM 14 CA GLY X 2 44.531 17.057 -4.714 1.00 0.00 C ATOM 15 C GLY X 2 43.501 16.032 -5.141 1.00 0.00 C ATOM 16 O GLY X 2 42.333 16.368 -5.326 1.00 0.00 O ATOM 0 H GLY X 2 45.903 16.413 -3.276 1.00 0.00 H new ATOM 0 HA2 GLY X 2 44.106 18.057 -4.795 1.00 0.00 H new ATOM 0 HA3 GLY X 2 45.386 17.018 -5.389 1.00 0.00 H new ATOM 20 N LYS X 3 43.955 14.780 -5.301 1.00 0.00 N ATOM 21 CA LYS X 3 43.093 13.653 -5.723 1.00 0.00 C ATOM 22 C LYS X 3 43.996 12.725 -6.496 1.00 0.00 C ATOM 23 O LYS X 3 43.789 11.515 -6.600 1.00 0.00 O ATOM 24 CB LYS X 3 41.905 14.120 -6.599 1.00 0.00 C ATOM 25 CG LYS X 3 41.339 12.947 -7.420 1.00 0.00 C ATOM 26 CD LYS X 3 39.966 13.326 -7.985 1.00 0.00 C ATOM 27 CE LYS X 3 39.436 12.179 -8.848 1.00 0.00 C ATOM 28 NZ LYS X 3 39.172 10.992 -7.986 1.00 0.00 N ATOM 0 H LYS X 3 44.927 14.515 -5.143 1.00 0.00 H new ATOM 0 HA LYS X 3 42.642 13.165 -4.859 1.00 0.00 H new ATOM 0 HB2 LYS X 3 41.122 14.538 -5.966 1.00 0.00 H new ATOM 0 HB3 LYS X 3 42.232 14.915 -7.269 1.00 0.00 H new ATOM 0 HG2 LYS X 3 42.021 12.697 -8.233 1.00 0.00 H new ATOM 0 HG3 LYS X 3 41.252 12.060 -6.793 1.00 0.00 H new ATOM 0 HD2 LYS X 3 39.271 13.535 -7.172 1.00 0.00 H new ATOM 0 HD3 LYS X 3 40.044 14.237 -8.579 1.00 0.00 H new ATOM 0 HE2 LYS X 3 38.521 12.484 -9.356 1.00 0.00 H new ATOM 0 HE3 LYS X 3 40.161 11.926 -9.622 1.00 0.00 H new ATOM 0 HZ1 LYS X 3 38.556 10.325 -8.493 1.00 0.00 H new ATOM 0 HZ2 LYS X 3 40.072 10.525 -7.753 1.00 0.00 H new ATOM 0 HZ3 LYS X 3 38.703 11.297 -7.109 1.00 0.00 H new ATOM 42 N GLU X 4 45.025 13.360 -6.992 1.00 0.00 N ATOM 43 CA GLU X 4 46.077 12.741 -7.738 1.00 0.00 C ATOM 44 C GLU X 4 47.132 13.782 -7.851 1.00 0.00 C ATOM 45 O GLU X 4 47.640 14.110 -8.923 1.00 0.00 O ATOM 46 CB GLU X 4 45.609 12.257 -9.109 1.00 0.00 C ATOM 47 CG GLU X 4 44.831 13.374 -9.808 1.00 0.00 C ATOM 48 CD GLU X 4 44.308 12.869 -11.154 1.00 0.00 C ATOM 49 OE1 GLU X 4 43.115 12.984 -11.384 1.00 0.00 O ATOM 50 OE2 GLU X 4 45.109 12.376 -11.931 1.00 0.00 O ATOM 0 H GLU X 4 45.154 14.366 -6.880 1.00 0.00 H new ATOM 0 HA GLU X 4 46.442 11.843 -7.240 1.00 0.00 H new ATOM 0 HB2 GLU X 4 46.466 11.963 -9.714 1.00 0.00 H new ATOM 0 HB3 GLU X 4 44.979 11.375 -8.999 1.00 0.00 H new ATOM 0 HG2 GLU X 4 44.000 13.699 -9.182 1.00 0.00 H new ATOM 0 HG3 GLU X 4 45.475 14.241 -9.958 1.00 0.00 H new ATOM 57 N LYS X 5 47.467 14.257 -6.670 1.00 0.00 N ATOM 58 CA LYS X 5 48.491 15.241 -6.472 1.00 0.00 C ATOM 59 C LYS X 5 49.814 14.627 -6.835 1.00 0.00 C ATOM 60 O LYS X 5 50.866 15.056 -6.366 1.00 0.00 O ATOM 61 CB LYS X 5 48.513 15.574 -4.987 1.00 0.00 C ATOM 62 CG LYS X 5 49.601 16.647 -4.667 1.00 0.00 C ATOM 63 CD LYS X 5 49.038 17.746 -3.740 1.00 0.00 C ATOM 64 CE LYS X 5 48.219 18.755 -4.556 1.00 0.00 C ATOM 65 NZ LYS X 5 47.401 19.590 -3.631 1.00 0.00 N ATOM 0 H LYS X 5 47.019 13.957 -5.804 1.00 0.00 H new ATOM 0 HA LYS X 5 48.308 16.129 -7.076 1.00 0.00 H new ATOM 0 HB2 LYS X 5 47.534 15.941 -4.679 1.00 0.00 H new ATOM 0 HB3 LYS X 5 48.710 14.670 -4.411 1.00 0.00 H new ATOM 0 HG2 LYS X 5 50.459 16.170 -4.193 1.00 0.00 H new ATOM 0 HG3 LYS X 5 49.958 17.096 -5.594 1.00 0.00 H new ATOM 0 HD2 LYS X 5 48.412 17.297 -2.969 1.00 0.00 H new ATOM 0 HD3 LYS X 5 49.855 18.257 -3.230 1.00 0.00 H new ATOM 0 HE2 LYS X 5 48.883 19.388 -5.144 1.00 0.00 H new ATOM 0 HE3 LYS X 5 47.572 18.231 -5.259 1.00 0.00 H new ATOM 0 HZ1 LYS X 5 46.845 20.275 -4.182 1.00 0.00 H new ATOM 0 HZ2 LYS X 5 46.758 18.979 -3.088 1.00 0.00 H new ATOM 0 HZ3 LYS X 5 48.029 20.100 -2.977 1.00 0.00 H new ATOM 79 N ILE X 6 49.733 13.554 -7.595 1.00 0.00 N ATOM 80 CA ILE X 6 50.881 12.803 -7.938 1.00 0.00 C ATOM 81 C ILE X 6 51.354 12.188 -6.668 1.00 0.00 C ATOM 82 O ILE X 6 52.492 11.756 -6.584 1.00 0.00 O ATOM 83 CB ILE X 6 52.003 13.653 -8.597 1.00 0.00 C ATOM 84 CG1 ILE X 6 51.388 14.590 -9.663 1.00 0.00 C ATOM 85 CG2 ILE X 6 53.076 12.733 -9.234 1.00 0.00 C ATOM 86 CD1 ILE X 6 50.504 13.805 -10.642 1.00 0.00 C ATOM 0 H ILE X 6 48.861 13.194 -7.983 1.00 0.00 H new ATOM 0 HA ILE X 6 50.626 12.058 -8.691 1.00 0.00 H new ATOM 0 HB ILE X 6 52.487 14.259 -7.831 1.00 0.00 H new ATOM 0 HG12 ILE X 6 50.797 15.364 -9.174 1.00 0.00 H new ATOM 0 HG13 ILE X 6 52.184 15.095 -10.211 1.00 0.00 H new ATOM 0 HG21 ILE X 6 53.854 13.344 -9.691 1.00 0.00 H new ATOM 0 HG22 ILE X 6 53.517 12.101 -8.463 1.00 0.00 H new ATOM 0 HG23 ILE X 6 52.612 12.107 -9.996 1.00 0.00 H new ATOM 0 HD11 ILE X 6 50.084 14.488 -11.381 1.00 0.00 H new ATOM 0 HD12 ILE X 6 51.104 13.048 -11.147 1.00 0.00 H new ATOM 0 HD13 ILE X 6 49.695 13.321 -10.094 1.00 0.00 H new ATOM 98 N ARG X 7 50.447 12.093 -5.656 1.00 0.00 N ATOM 99 CA ARG X 7 50.859 11.453 -4.426 1.00 0.00 C ATOM 100 C ARG X 7 49.725 10.984 -3.565 1.00 0.00 C ATOM 101 O ARG X 7 49.883 10.178 -2.674 1.00 0.00 O ATOM 102 CB ARG X 7 51.515 12.325 -3.520 1.00 0.00 C ATOM 103 CG ARG X 7 52.653 13.157 -4.129 1.00 0.00 C ATOM 104 CD ARG X 7 53.325 13.967 -3.019 1.00 0.00 C ATOM 105 NE ARG X 7 54.321 14.901 -3.615 1.00 0.00 N ATOM 106 CZ ARG X 7 55.023 15.686 -2.843 1.00 0.00 C ATOM 107 NH1 ARG X 7 54.421 16.479 -1.999 1.00 0.00 N ATOM 108 NH2 ARG X 7 56.326 15.676 -2.915 1.00 0.00 N ATOM 0 H ARG X 7 49.487 12.436 -5.683 1.00 0.00 H new ATOM 0 HA ARG X 7 51.483 10.650 -4.817 1.00 0.00 H new ATOM 0 HB2 ARG X 7 50.777 13.004 -3.094 1.00 0.00 H new ATOM 0 HB3 ARG X 7 51.917 11.734 -2.697 1.00 0.00 H new ATOM 0 HG2 ARG X 7 53.380 12.504 -4.612 1.00 0.00 H new ATOM 0 HG3 ARG X 7 52.263 13.823 -4.898 1.00 0.00 H new ATOM 0 HD2 ARG X 7 52.576 14.527 -2.459 1.00 0.00 H new ATOM 0 HD3 ARG X 7 53.816 13.298 -2.313 1.00 0.00 H new ATOM 0 HE ARG X 7 54.455 14.927 -4.626 1.00 0.00 H new ATOM 0 HH11 ARG X 7 53.403 16.485 -1.943 1.00 0.00 H new ATOM 0 HH12 ARG X 7 54.969 17.092 -1.396 1.00 0.00 H new ATOM 0 HH21 ARG X 7 56.796 15.055 -3.574 1.00 0.00 H new ATOM 0 HH22 ARG X 7 56.875 16.289 -2.312 1.00 0.00 H new ATOM 122 N LYS X 8 48.643 11.532 -3.888 1.00 0.00 N ATOM 123 CA LYS X 8 47.339 11.280 -3.337 1.00 0.00 C ATOM 124 C LYS X 8 46.886 10.320 -4.352 1.00 0.00 C ATOM 125 O LYS X 8 46.246 9.288 -4.126 1.00 0.00 O ATOM 126 CB LYS X 8 46.736 12.511 -3.578 1.00 0.00 C ATOM 127 CG LYS X 8 45.292 12.654 -3.045 1.00 0.00 C ATOM 128 CD LYS X 8 44.439 11.386 -3.265 1.00 0.00 C ATOM 129 CE LYS X 8 42.997 11.600 -2.736 1.00 0.00 C ATOM 130 NZ LYS X 8 42.813 10.825 -1.475 1.00 0.00 N ATOM 0 H LYS X 8 48.613 12.245 -4.616 1.00 0.00 H new ATOM 0 HA LYS X 8 47.203 10.945 -2.309 1.00 0.00 H new ATOM 0 HB2 LYS X 8 47.350 13.292 -3.130 1.00 0.00 H new ATOM 0 HB3 LYS X 8 46.728 12.689 -4.653 1.00 0.00 H new ATOM 0 HG2 LYS X 8 45.325 12.883 -1.980 1.00 0.00 H new ATOM 0 HG3 LYS X 8 44.811 13.499 -3.538 1.00 0.00 H new ATOM 0 HD2 LYS X 8 44.410 11.140 -4.327 1.00 0.00 H new ATOM 0 HD3 LYS X 8 44.898 10.539 -2.754 1.00 0.00 H new ATOM 0 HE2 LYS X 8 42.818 12.660 -2.554 1.00 0.00 H new ATOM 0 HE3 LYS X 8 42.272 11.278 -3.483 1.00 0.00 H new ATOM 0 HZ1 LYS X 8 41.854 10.423 -1.452 1.00 0.00 H new ATOM 0 HZ2 LYS X 8 43.512 10.056 -1.435 1.00 0.00 H new ATOM 0 HZ3 LYS X 8 42.944 11.455 -0.658 1.00 0.00 H new ATOM 144 N LYS X 9 47.642 10.617 -5.469 1.00 0.00 N ATOM 145 CA LYS X 9 47.764 9.725 -6.556 1.00 0.00 C ATOM 146 C LYS X 9 48.141 8.565 -5.763 1.00 0.00 C ATOM 147 O LYS X 9 47.961 7.421 -6.127 1.00 0.00 O ATOM 148 CB LYS X 9 48.967 10.120 -7.389 1.00 0.00 C ATOM 149 CG LYS X 9 49.126 9.181 -8.602 1.00 0.00 C ATOM 150 CD LYS X 9 48.211 9.628 -9.750 1.00 0.00 C ATOM 151 CE LYS X 9 48.459 8.742 -10.972 1.00 0.00 C ATOM 152 NZ LYS X 9 48.070 7.339 -10.654 1.00 0.00 N ATOM 0 H LYS X 9 48.158 11.489 -5.586 1.00 0.00 H new ATOM 0 HA LYS X 9 46.912 9.641 -7.231 1.00 0.00 H new ATOM 0 HB2 LYS X 9 48.855 11.149 -7.732 1.00 0.00 H new ATOM 0 HB3 LYS X 9 49.867 10.084 -6.775 1.00 0.00 H new ATOM 0 HG2 LYS X 9 50.164 9.180 -8.935 1.00 0.00 H new ATOM 0 HG3 LYS X 9 48.883 8.159 -8.312 1.00 0.00 H new ATOM 0 HD2 LYS X 9 47.167 9.561 -9.445 1.00 0.00 H new ATOM 0 HD3 LYS X 9 48.404 10.672 -9.998 1.00 0.00 H new ATOM 0 HE2 LYS X 9 47.883 9.107 -11.822 1.00 0.00 H new ATOM 0 HE3 LYS X 9 49.510 8.784 -11.258 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 47.977 6.796 -11.536 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 48.800 6.904 -10.055 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 47.161 7.337 -10.149 1.00 0.00 H new ATOM 166 N LEU X 10 48.598 9.010 -4.541 1.00 0.00 N ATOM 167 CA LEU X 10 48.942 8.020 -3.467 1.00 0.00 C ATOM 168 C LEU X 10 50.427 7.704 -3.386 1.00 0.00 C ATOM 169 O LEU X 10 50.806 6.690 -2.815 1.00 0.00 O ATOM 170 CB LEU X 10 48.105 6.689 -3.577 1.00 0.00 C ATOM 171 CG LEU X 10 48.788 5.568 -4.465 1.00 0.00 C ATOM 172 CD1 LEU X 10 49.623 4.542 -3.612 1.00 0.00 C ATOM 173 CD2 LEU X 10 47.698 4.769 -5.238 1.00 0.00 C ATOM 0 H LEU X 10 48.729 9.990 -4.289 1.00 0.00 H new ATOM 0 HA LEU X 10 48.667 8.518 -2.537 1.00 0.00 H new ATOM 0 HB2 LEU X 10 47.939 6.293 -2.575 1.00 0.00 H new ATOM 0 HB3 LEU X 10 47.125 6.922 -3.994 1.00 0.00 H new ATOM 0 HG LEU X 10 49.464 6.083 -5.147 1.00 0.00 H new ATOM 0 HD11 LEU X 10 50.068 3.797 -4.272 1.00 0.00 H new ATOM 0 HD12 LEU X 10 50.412 5.071 -3.077 1.00 0.00 H new ATOM 0 HD13 LEU X 10 48.968 4.047 -2.895 1.00 0.00 H new ATOM 0 HD21 LEU X 10 48.174 4.000 -5.847 1.00 0.00 H new ATOM 0 HD22 LEU X 10 47.018 4.300 -4.527 1.00 0.00 H new ATOM 0 HD23 LEU X 10 47.138 5.447 -5.882 1.00 0.00 H new ATOM 185 N LYS X 11 51.296 8.584 -3.868 1.00 0.00 N ATOM 186 CA LYS X 11 52.722 8.281 -3.717 1.00 0.00 C ATOM 187 C LYS X 11 53.033 8.272 -2.265 1.00 0.00 C ATOM 188 O LYS X 11 53.785 7.431 -1.772 1.00 0.00 O ATOM 189 CB LYS X 11 53.643 9.353 -4.285 1.00 0.00 C ATOM 190 CG LYS X 11 53.594 9.367 -5.833 1.00 0.00 C ATOM 191 CD LYS X 11 54.235 8.082 -6.409 1.00 0.00 C ATOM 192 CE LYS X 11 54.705 8.329 -7.849 1.00 0.00 C ATOM 193 NZ LYS X 11 53.628 9.015 -8.617 1.00 0.00 N ATOM 0 H LYS X 11 51.066 9.460 -4.338 1.00 0.00 H new ATOM 0 HA LYS X 11 52.887 7.339 -4.240 1.00 0.00 H new ATOM 0 HB2 LYS X 11 53.350 10.330 -3.900 1.00 0.00 H new ATOM 0 HB3 LYS X 11 54.665 9.172 -3.952 1.00 0.00 H new ATOM 0 HG2 LYS X 11 52.560 9.446 -6.169 1.00 0.00 H new ATOM 0 HG3 LYS X 11 54.120 10.244 -6.211 1.00 0.00 H new ATOM 0 HD2 LYS X 11 55.079 7.778 -5.790 1.00 0.00 H new ATOM 0 HD3 LYS X 11 53.513 7.265 -6.388 1.00 0.00 H new ATOM 0 HE2 LYS X 11 55.609 8.938 -7.848 1.00 0.00 H new ATOM 0 HE3 LYS X 11 54.959 7.383 -8.326 1.00 0.00 H new ATOM 0 HZ1 LYS X 11 53.781 8.869 -9.635 1.00 0.00 H new ATOM 0 HZ2 LYS X 11 52.704 8.622 -8.346 1.00 0.00 H new ATOM 0 HZ3 LYS X 11 53.647 10.033 -8.407 1.00 0.00 H new ATOM 207 N ASN X 12 52.486 9.277 -1.602 1.00 0.00 N ATOM 208 CA ASN X 12 52.769 9.446 -0.173 1.00 0.00 C ATOM 209 C ASN X 12 51.771 10.362 0.481 1.00 0.00 C ATOM 210 O ASN X 12 51.616 10.356 1.702 1.00 0.00 O ATOM 211 CB ASN X 12 54.160 10.065 0.025 1.00 0.00 C ATOM 212 CG ASN X 12 55.228 9.328 -0.785 1.00 0.00 C ATOM 213 OD1 ASN X 12 55.637 8.242 -0.425 1.00 0.00 O ATOM 214 ND2 ASN X 12 55.701 9.874 -1.871 1.00 0.00 N ATOM 0 H ASN X 12 51.861 9.973 -2.008 1.00 0.00 H new ATOM 0 HA ASN X 12 52.714 8.456 0.280 1.00 0.00 H new ATOM 0 HB2 ASN X 12 54.137 11.114 -0.272 1.00 0.00 H new ATOM 0 HB3 ASN X 12 54.423 10.039 1.083 1.00 0.00 H new ATOM 0 HD21 ASN X 12 56.413 9.389 -2.417 1.00 0.00 H new ATOM 0 HD22 ASN X 12 55.359 10.786 -2.174 1.00 0.00 H new ATOM 221 N GLU X 13 51.108 11.164 -0.321 1.00 0.00 N ATOM 222 CA GLU X 13 50.133 12.101 0.276 1.00 0.00 C ATOM 223 C GLU X 13 48.995 11.308 0.875 1.00 0.00 C ATOM 224 O GLU X 13 48.431 11.669 1.906 1.00 0.00 O ATOM 225 CB GLU X 13 49.611 13.134 -0.719 1.00 0.00 C ATOM 226 CG GLU X 13 48.680 14.111 0.006 1.00 0.00 C ATOM 227 CD GLU X 13 48.334 15.268 -0.930 1.00 0.00 C ATOM 228 OE1 GLU X 13 47.934 16.308 -0.434 1.00 0.00 O ATOM 229 OE2 GLU X 13 48.477 15.093 -2.127 1.00 0.00 O ATOM 0 H GLU X 13 51.203 11.203 -1.336 1.00 0.00 H new ATOM 0 HA GLU X 13 50.646 12.669 1.052 1.00 0.00 H new ATOM 0 HB2 GLU X 13 50.443 13.674 -1.170 1.00 0.00 H new ATOM 0 HB3 GLU X 13 49.076 12.638 -1.529 1.00 0.00 H new ATOM 0 HG2 GLU X 13 47.771 13.599 0.321 1.00 0.00 H new ATOM 0 HG3 GLU X 13 49.162 14.489 0.908 1.00 0.00 H new ATOM 236 N ILE X 14 48.718 10.187 0.235 1.00 0.00 N ATOM 237 CA ILE X 14 47.699 9.246 0.685 1.00 0.00 C ATOM 238 C ILE X 14 48.183 7.864 0.285 1.00 0.00 C ATOM 239 O ILE X 14 47.433 7.078 -0.288 1.00 0.00 O ATOM 240 CB ILE X 14 46.290 9.497 0.050 1.00 0.00 C ATOM 241 CG1 ILE X 14 45.868 10.980 0.168 1.00 0.00 C ATOM 242 CG2 ILE X 14 45.223 8.630 0.748 1.00 0.00 C ATOM 243 CD1 ILE X 14 45.489 11.357 1.613 1.00 0.00 C ATOM 0 H ILE X 14 49.195 9.898 -0.619 1.00 0.00 H new ATOM 0 HA ILE X 14 47.569 9.361 1.761 1.00 0.00 H new ATOM 0 HB ILE X 14 46.363 9.230 -1.004 1.00 0.00 H new ATOM 0 HG12 ILE X 14 46.684 11.618 -0.171 1.00 0.00 H new ATOM 0 HG13 ILE X 14 45.021 11.170 -0.491 1.00 0.00 H new ATOM 0 HG21 ILE X 14 44.249 8.816 0.295 1.00 0.00 H new ATOM 0 HG22 ILE X 14 45.480 7.577 0.636 1.00 0.00 H new ATOM 0 HG23 ILE X 14 45.185 8.883 1.807 1.00 0.00 H new ATOM 0 HD11 ILE X 14 45.199 12.407 1.651 1.00 0.00 H new ATOM 0 HD12 ILE X 14 44.655 10.738 1.944 1.00 0.00 H new ATOM 0 HD13 ILE X 14 46.345 11.193 2.268 1.00 0.00 H new ATOM 255 N LYS X 15 49.477 7.557 0.540 1.00 0.00 N ATOM 256 CA LYS X 15 49.975 6.241 0.123 1.00 0.00 C ATOM 257 C LYS X 15 49.261 5.170 0.788 1.00 0.00 C ATOM 258 O LYS X 15 49.078 4.033 0.356 1.00 0.00 O ATOM 259 CB LYS X 15 51.499 6.080 0.231 1.00 0.00 C ATOM 260 CG LYS X 15 51.918 4.600 0.145 1.00 0.00 C ATOM 261 CD LYS X 15 53.433 4.502 -0.054 1.00 0.00 C ATOM 262 CE LYS X 15 53.835 3.035 -0.221 1.00 0.00 C ATOM 263 NZ LYS X 15 55.306 2.947 -0.446 1.00 0.00 N ATOM 0 H LYS X 15 50.153 8.165 1.003 1.00 0.00 H new ATOM 0 HA LYS X 15 49.765 6.172 -0.944 1.00 0.00 H new ATOM 0 HB2 LYS X 15 51.983 6.643 -0.567 1.00 0.00 H new ATOM 0 HB3 LYS X 15 51.845 6.503 1.174 1.00 0.00 H new ATOM 0 HG2 LYS X 15 51.627 4.076 1.056 1.00 0.00 H new ATOM 0 HG3 LYS X 15 51.401 4.113 -0.682 1.00 0.00 H new ATOM 0 HD2 LYS X 15 53.732 5.074 -0.932 1.00 0.00 H new ATOM 0 HD3 LYS X 15 53.951 4.936 0.801 1.00 0.00 H new ATOM 0 HE2 LYS X 15 53.557 2.467 0.667 1.00 0.00 H new ATOM 0 HE3 LYS X 15 53.300 2.593 -1.062 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 55.581 1.950 -0.560 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 55.558 3.476 -1.305 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 55.807 3.353 0.370 1.00 0.00 H new ATOM 277 N LYS X 16 48.909 5.637 1.810 1.00 0.00 N ATOM 278 CA LYS X 16 48.160 4.947 2.809 1.00 0.00 C ATOM 279 C LYS X 16 47.847 6.001 3.781 1.00 0.00 C ATOM 280 O LYS X 16 47.121 5.826 4.756 1.00 0.00 O ATOM 281 CB LYS X 16 49.092 3.950 3.443 1.00 0.00 C ATOM 282 CG LYS X 16 48.421 3.278 4.651 1.00 0.00 C ATOM 283 CD LYS X 16 49.157 1.980 5.003 1.00 0.00 C ATOM 284 CE LYS X 16 48.536 1.366 6.260 1.00 0.00 C ATOM 285 NZ LYS X 16 48.786 2.260 7.426 1.00 0.00 N ATOM 0 H LYS X 16 49.119 6.601 2.068 1.00 0.00 H new ATOM 0 HA LYS X 16 47.272 4.432 2.443 1.00 0.00 H new ATOM 0 HB2 LYS X 16 49.378 3.194 2.711 1.00 0.00 H new ATOM 0 HB3 LYS X 16 50.008 4.450 3.760 1.00 0.00 H new ATOM 0 HG2 LYS X 16 48.430 3.954 5.506 1.00 0.00 H new ATOM 0 HG3 LYS X 16 47.376 3.064 4.425 1.00 0.00 H new ATOM 0 HD2 LYS X 16 49.094 1.277 4.173 1.00 0.00 H new ATOM 0 HD3 LYS X 16 50.215 2.183 5.169 1.00 0.00 H new ATOM 0 HE2 LYS X 16 47.464 1.227 6.118 1.00 0.00 H new ATOM 0 HE3 LYS X 16 48.964 0.381 6.446 1.00 0.00 H new ATOM 0 HZ1 LYS X 16 49.388 1.769 8.117 1.00 0.00 H new ATOM 0 HZ2 LYS X 16 49.265 3.125 7.104 1.00 0.00 H new ATOM 0 HZ3 LYS X 16 47.880 2.511 7.872 1.00 0.00 H new ATOM 299 N LYS X 17 48.583 7.062 3.479 1.00 0.00 N ATOM 300 CA LYS X 17 48.714 8.251 4.197 1.00 0.00 C ATOM 301 C LYS X 17 50.190 8.178 4.469 1.00 0.00 C ATOM 302 O LYS X 17 50.686 8.219 5.551 1.00 0.00 O ATOM 303 CB LYS X 17 47.609 8.367 5.291 1.00 0.00 C ATOM 304 CG LYS X 17 46.211 8.440 4.619 1.00 0.00 C ATOM 305 CD LYS X 17 45.123 8.068 5.633 1.00 0.00 C ATOM 306 CE LYS X 17 43.747 8.228 4.985 1.00 0.00 C ATOM 307 NZ LYS X 17 42.686 7.926 5.987 1.00 0.00 N ATOM 0 H LYS X 17 49.148 7.077 2.630 1.00 0.00 H new ATOM 0 HA LYS X 17 48.502 9.228 3.762 1.00 0.00 H new ATOM 0 HB2 LYS X 17 47.656 7.509 5.961 1.00 0.00 H new ATOM 0 HB3 LYS X 17 47.778 9.256 5.899 1.00 0.00 H new ATOM 0 HG2 LYS X 17 46.034 9.445 4.236 1.00 0.00 H new ATOM 0 HG3 LYS X 17 46.172 7.762 3.766 1.00 0.00 H new ATOM 0 HD2 LYS X 17 45.261 7.041 5.970 1.00 0.00 H new ATOM 0 HD3 LYS X 17 45.198 8.705 6.514 1.00 0.00 H new ATOM 0 HE2 LYS X 17 43.627 9.244 4.608 1.00 0.00 H new ATOM 0 HE3 LYS X 17 43.656 7.558 4.130 1.00 0.00 H new ATOM 0 HZ1 LYS X 17 41.751 8.035 5.546 1.00 0.00 H new ATOM 0 HZ2 LYS X 17 42.797 6.949 6.326 1.00 0.00 H new ATOM 0 HZ3 LYS X 17 42.769 8.583 6.789 1.00 0.00 H new ATOM 321 N GLY X 18 50.976 8.005 3.404 1.00 0.00 N ATOM 322 CA GLY X 18 52.391 7.889 3.649 1.00 0.00 C ATOM 323 C GLY X 18 52.627 6.784 4.626 1.00 0.00 C ATOM 324 O GLY X 18 53.744 6.621 5.101 1.00 0.00 O ATOM 0 H GLY X 18 50.673 7.947 2.432 1.00 0.00 H new ATOM 0 HA2 GLY X 18 52.919 7.687 2.717 1.00 0.00 H new ATOM 0 HA3 GLY X 18 52.783 8.828 4.040 1.00 0.00 H new ATOM 328 N ARG X 19 51.480 6.148 5.015 1.00 0.00 N ATOM 329 CA ARG X 19 51.394 5.170 6.082 1.00 0.00 C ATOM 330 C ARG X 19 50.177 5.508 6.941 1.00 0.00 C ATOM 331 O ARG X 19 49.512 4.633 7.495 1.00 0.00 O ATOM 332 CB ARG X 19 52.504 5.450 7.052 1.00 0.00 C ATOM 333 CG ARG X 19 52.363 4.645 8.386 1.00 0.00 C ATOM 334 CD ARG X 19 53.734 4.141 8.878 1.00 0.00 C ATOM 335 NE ARG X 19 53.666 3.873 10.342 1.00 0.00 N ATOM 336 CZ ARG X 19 54.763 3.709 11.029 1.00 0.00 C ATOM 337 NH1 ARG X 19 55.472 2.625 10.876 1.00 0.00 N ATOM 338 NH2 ARG X 19 55.150 4.629 11.870 1.00 0.00 N ATOM 0 H ARG X 19 50.581 6.325 4.567 1.00 0.00 H new ATOM 0 HA ARG X 19 51.392 4.171 5.646 1.00 0.00 H new ATOM 0 HB2 ARG X 19 53.458 5.206 6.585 1.00 0.00 H new ATOM 0 HB3 ARG X 19 52.523 6.516 7.277 1.00 0.00 H new ATOM 0 HG2 ARG X 19 51.909 5.277 9.149 1.00 0.00 H new ATOM 0 HG3 ARG X 19 51.694 3.798 8.234 1.00 0.00 H new ATOM 0 HD2 ARG X 19 54.013 3.233 8.343 1.00 0.00 H new ATOM 0 HD3 ARG X 19 54.504 4.884 8.668 1.00 0.00 H new ATOM 0 HE ARG X 19 52.760 3.818 10.808 1.00 0.00 H new ATOM 0 HH11 ARG X 19 55.169 1.906 10.219 1.00 0.00 H new ATOM 0 HH12 ARG X 19 56.330 2.497 11.413 1.00 0.00 H new ATOM 0 HH21 ARG X 19 54.595 5.476 11.990 1.00 0.00 H new ATOM 0 HH22 ARG X 19 56.008 4.501 12.407 1.00 0.00 H new ATOM 352 N LYS X 20 50.003 6.835 7.140 1.00 0.00 N ATOM 353 CA LYS X 20 48.978 7.338 8.051 1.00 0.00 C ATOM 354 C LYS X 20 49.113 8.817 7.902 1.00 0.00 C ATOM 355 O LYS X 20 48.878 9.591 8.823 1.00 0.00 O ATOM 356 CB LYS X 20 49.295 6.914 9.502 1.00 0.00 C ATOM 357 CG LYS X 20 48.076 7.173 10.420 1.00 0.00 C ATOM 358 CD LYS X 20 47.101 5.985 10.374 1.00 0.00 C ATOM 359 CE LYS X 20 45.969 6.219 11.376 1.00 0.00 C ATOM 360 NZ LYS X 20 45.198 7.432 10.980 1.00 0.00 N ATOM 0 H LYS X 20 50.557 7.560 6.683 1.00 0.00 H new ATOM 0 HA LYS X 20 47.977 6.965 7.834 1.00 0.00 H new ATOM 0 HB2 LYS X 20 49.560 5.857 9.529 1.00 0.00 H new ATOM 0 HB3 LYS X 20 50.159 7.469 9.869 1.00 0.00 H new ATOM 0 HG2 LYS X 20 48.413 7.334 11.444 1.00 0.00 H new ATOM 0 HG3 LYS X 20 47.564 8.083 10.106 1.00 0.00 H new ATOM 0 HD2 LYS X 20 46.695 5.872 9.369 1.00 0.00 H new ATOM 0 HD3 LYS X 20 47.626 5.060 10.611 1.00 0.00 H new ATOM 0 HE2 LYS X 20 45.311 5.351 11.407 1.00 0.00 H new ATOM 0 HE3 LYS X 20 46.377 6.346 12.379 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 44.280 7.434 11.468 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 45.732 8.284 11.244 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 45.043 7.425 9.952 1.00 0.00 H new ATOM 374 N ALA X 21 49.591 9.116 6.682 1.00 0.00 N ATOM 375 CA ALA X 21 49.953 10.403 6.176 1.00 0.00 C ATOM 376 C ALA X 21 51.318 10.600 6.447 1.00 0.00 C ATOM 377 O ALA X 21 51.776 11.628 6.116 1.00 0.00 O ATOM 378 CB ALA X 21 49.186 11.512 6.673 1.00 0.00 C ATOM 0 H ALA X 21 49.737 8.386 5.985 1.00 0.00 H new ATOM 0 HA ALA X 21 49.733 10.389 5.109 1.00 0.00 H new ATOM 0 HB1 ALA X 21 49.548 12.436 6.222 1.00 0.00 H new ATOM 0 HB2 ALA X 21 48.136 11.371 6.419 1.00 0.00 H new ATOM 0 HB3 ALA X 21 49.292 11.571 7.756 1.00 0.00 H new ATOM 384 N VAL X 22 51.957 9.665 7.042 1.00 0.00 N ATOM 385 CA VAL X 22 53.371 9.826 7.391 1.00 0.00 C ATOM 386 C VAL X 22 54.165 10.525 6.320 1.00 0.00 C ATOM 387 O VAL X 22 55.394 10.519 6.302 1.00 0.00 O ATOM 388 CB VAL X 22 54.092 8.549 7.900 1.00 0.00 C ATOM 389 CG1 VAL X 22 55.558 8.873 8.314 1.00 0.00 C ATOM 390 CG2 VAL X 22 53.327 8.010 9.128 1.00 0.00 C ATOM 0 H VAL X 22 51.549 8.769 7.310 1.00 0.00 H new ATOM 0 HA VAL X 22 53.333 10.481 8.261 1.00 0.00 H new ATOM 0 HB VAL X 22 54.112 7.807 7.102 1.00 0.00 H new ATOM 0 HG11 VAL X 22 56.045 7.964 8.668 1.00 0.00 H new ATOM 0 HG12 VAL X 22 56.101 9.265 7.454 1.00 0.00 H new ATOM 0 HG13 VAL X 22 55.555 9.617 9.111 1.00 0.00 H new ATOM 0 HG21 VAL X 22 53.821 7.112 9.499 1.00 0.00 H new ATOM 0 HG22 VAL X 22 53.316 8.768 9.911 1.00 0.00 H new ATOM 0 HG23 VAL X 22 52.303 7.769 8.842 1.00 0.00 H new ATOM 400 N ILE X 23 53.428 11.337 5.593 1.00 0.00 N ATOM 401 CA ILE X 23 54.013 12.298 4.695 1.00 0.00 C ATOM 402 C ILE X 23 53.333 13.553 5.093 1.00 0.00 C ATOM 403 O ILE X 23 53.497 14.655 4.572 1.00 0.00 O ATOM 404 CB ILE X 23 53.965 11.952 3.170 1.00 0.00 C ATOM 405 CG1 ILE X 23 55.392 12.067 2.573 1.00 0.00 C ATOM 406 CG2 ILE X 23 53.038 12.904 2.397 1.00 0.00 C ATOM 407 CD1 ILE X 23 56.277 10.894 3.040 1.00 0.00 C ATOM 0 H ILE X 23 52.408 11.346 5.611 1.00 0.00 H new ATOM 0 HA ILE X 23 55.097 12.349 4.795 1.00 0.00 H new ATOM 0 HB ILE X 23 53.579 10.937 3.073 1.00 0.00 H new ATOM 0 HG12 ILE X 23 55.336 12.075 1.484 1.00 0.00 H new ATOM 0 HG13 ILE X 23 55.843 13.012 2.876 1.00 0.00 H new ATOM 0 HG21 ILE X 23 53.033 12.630 1.342 1.00 0.00 H new ATOM 0 HG22 ILE X 23 52.026 12.831 2.796 1.00 0.00 H new ATOM 0 HG23 ILE X 23 53.397 13.928 2.504 1.00 0.00 H new ATOM 0 HD11 ILE X 23 57.273 10.996 2.609 1.00 0.00 H new ATOM 0 HD12 ILE X 23 56.350 10.903 4.128 1.00 0.00 H new ATOM 0 HD13 ILE X 23 55.835 9.952 2.714 1.00 0.00 H new ATOM 419 N ALA X 24 52.638 13.280 6.147 1.00 0.00 N ATOM 420 CA ALA X 24 51.897 14.265 6.905 1.00 0.00 C ATOM 421 C ALA X 24 51.596 13.632 8.256 1.00 0.00 C ATOM 422 O ALA X 24 51.817 14.277 9.273 1.00 0.00 O ATOM 423 CB ALA X 24 50.651 14.777 6.152 1.00 0.00 C ATOM 0 H ALA X 24 52.560 12.337 6.527 1.00 0.00 H new ATOM 0 HA ALA X 24 52.482 15.173 7.052 1.00 0.00 H new ATOM 0 HB1 ALA X 24 50.132 15.513 6.766 1.00 0.00 H new ATOM 0 HB2 ALA X 24 50.957 15.238 5.213 1.00 0.00 H new ATOM 0 HB3 ALA X 24 49.982 13.942 5.945 1.00 0.00 H new ATOM 429 N TRP X 25 51.130 12.355 8.261 1.00 0.00 N ATOM 430 CA TRP X 25 50.865 11.637 9.536 1.00 0.00 C ATOM 431 C TRP X 25 49.521 12.043 10.139 1.00 0.00 C ATOM 432 O TRP X 25 49.049 13.119 9.809 1.00 0.00 O ATOM 433 CB TRP X 25 51.962 11.879 10.599 1.00 0.00 C ATOM 434 CG TRP X 25 51.687 11.046 11.815 1.00 0.00 C ATOM 435 CD1 TRP X 25 51.489 9.705 11.831 1.00 0.00 C ATOM 436 CD2 TRP X 25 51.579 11.489 13.200 1.00 0.00 C ATOM 437 NE1 TRP X 25 51.266 9.298 13.135 1.00 0.00 N ATOM 438 CE2 TRP X 25 51.310 10.356 14.018 1.00 0.00 C ATOM 439 CE3 TRP X 25 51.687 12.758 13.825 1.00 0.00 C ATOM 440 CZ2 TRP X 25 51.153 10.474 15.411 1.00 0.00 C ATOM 441 CZ3 TRP X 25 51.530 12.882 15.226 1.00 0.00 C ATOM 442 CH2 TRP X 25 51.264 11.742 16.016 1.00 0.00 C ATOM 443 OXT TRP X 25 48.943 11.235 10.847 1.00 0.00 O ATOM 0 H TRP X 25 50.934 11.813 7.419 1.00 0.00 H new ATOM 0 HA TRP X 25 50.856 10.579 9.274 1.00 0.00 H new ATOM 0 HB2 TRP X 25 52.940 11.627 10.189 1.00 0.00 H new ATOM 0 HB3 TRP X 25 51.992 12.934 10.870 1.00 0.00 H new ATOM 0 HD1 TRP X 25 51.503 9.059 10.966 1.00 0.00 H new ATOM 0 HE1 TRP X 25 51.090 8.332 13.410 1.00 0.00 H new ATOM 0 HE3 TRP X 25 51.890 13.635 13.228 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 50.949 9.600 16.012 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 51.614 13.852 15.693 1.00 0.00 H new ATOM 0 HH2 TRP X 25 51.146 11.842 17.085 1.00 0.00 H new TER 454 TRP X 25