USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 257 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 : A 1 LYS N :NH3+ 177:sc= 0 (180deg=-0.015) USER MOD Single : A 1 LYS NZ :NH3+ 168:sc= -0.0218 (180deg=-0.174) USER MOD Single : A 3 ASN : amide:sc= -0.529 K(o=-0.53,f=-3.7!) USER MOD Single : A 4 LYS NZ :NH3+ 167:sc= -0.0219 (180deg=-0.169) USER MOD Single : A 5 GLN :FLIP amide:sc= -0.0376 F(o=-0.8,f=-0.038) USER MOD Single : A 6 LYS NZ :NH3+ 163:sc= -0.053 (180deg=-0.365) USER MOD Single : A 8 LYS NZ :NH3+ -136:sc= 0.874 (180deg=-0.424) USER MOD Single : A 9 ASN :FLIP amide:sc= -1.6 F(o=-3.7,f=-1.6) USER MOD Single : A 12 LYS NZ :NH3+ 132:sc= -0.0803 (180deg=-0.518) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 74:sc= 0.764 USER MOD Single : A 20 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0375) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -19.944 9.551 -1.990 1.00 0.00 N ATOM 2 CA LYS A 1 -19.657 8.184 -2.478 1.00 0.00 C ATOM 3 C LYS A 1 -19.258 7.275 -1.321 1.00 0.00 C ATOM 4 O LYS A 1 -18.323 7.575 -0.576 1.00 0.00 O ATOM 5 CB LYS A 1 -18.550 8.211 -3.544 1.00 0.00 C ATOM 6 CG LYS A 1 -17.234 8.815 -3.072 1.00 0.00 C ATOM 7 CD LYS A 1 -16.153 8.701 -4.136 1.00 0.00 C ATOM 8 CE LYS A 1 -16.448 9.576 -5.346 1.00 0.00 C ATOM 9 NZ LYS A 1 -16.424 11.024 -5.011 1.00 0.00 N ATOM 0 H1 LYS A 1 -20.165 10.169 -2.797 1.00 0.00 H new ATOM 0 H2 LYS A 1 -20.757 9.525 -1.342 1.00 0.00 H new ATOM 0 H3 LYS A 1 -19.112 9.922 -1.487 1.00 0.00 H new ATOM 0 HA LYS A 1 -20.564 7.787 -2.933 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -18.366 7.192 -3.885 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -18.906 8.776 -4.406 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -17.385 9.864 -2.817 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -16.906 8.310 -2.164 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -15.192 8.986 -3.708 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -16.065 7.662 -4.453 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -15.715 9.373 -6.126 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -17.425 9.315 -5.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -16.426 11.583 -5.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -17.263 11.263 -4.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -15.565 11.240 -4.465 1.00 0.00 H new ATOM 25 N ILE A 2 -19.975 6.171 -1.163 1.00 0.00 N ATOM 26 CA ILE A 2 -19.689 5.228 -0.105 1.00 0.00 C ATOM 27 C ILE A 2 -19.302 3.880 -0.694 1.00 0.00 C ATOM 28 O ILE A 2 -20.039 3.308 -1.501 1.00 0.00 O ATOM 29 CB ILE A 2 -20.888 5.014 0.845 1.00 0.00 C ATOM 30 CG1 ILE A 2 -21.279 6.306 1.571 1.00 0.00 C ATOM 31 CG2 ILE A 2 -20.544 3.929 1.846 1.00 0.00 C ATOM 32 CD1 ILE A 2 -22.155 7.235 0.757 1.00 0.00 C ATOM 0 H ILE A 2 -20.761 5.911 -1.759 1.00 0.00 H new ATOM 0 HA ILE A 2 -18.867 5.654 0.471 1.00 0.00 H new ATOM 0 HB ILE A 2 -21.748 4.709 0.249 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -21.801 6.048 2.493 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -20.371 6.838 1.856 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -21.387 3.774 2.519 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -20.327 3.001 1.317 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -19.670 4.230 2.423 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -22.386 8.124 1.343 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -21.630 7.526 -0.153 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -23.081 6.724 0.494 1.00 0.00 H new ATOM 44 N ASN A 3 -18.151 3.378 -0.289 1.00 0.00 N ATOM 45 CA ASN A 3 -17.680 2.077 -0.732 1.00 0.00 C ATOM 46 C ASN A 3 -16.820 1.445 0.348 1.00 0.00 C ATOM 47 O ASN A 3 -15.762 1.965 0.700 1.00 0.00 O ATOM 48 CB ASN A 3 -16.896 2.220 -2.033 1.00 0.00 C ATOM 49 CG ASN A 3 -16.263 0.923 -2.502 1.00 0.00 C ATOM 50 OD1 ASN A 3 -16.741 -0.167 -2.198 1.00 0.00 O ATOM 51 ND2 ASN A 3 -15.189 1.035 -3.266 1.00 0.00 N ATOM 0 H ASN A 3 -17.518 3.856 0.353 1.00 0.00 H new ATOM 0 HA ASN A 3 -18.536 1.428 -0.917 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -17.563 2.592 -2.811 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -16.115 2.968 -1.897 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -14.728 0.198 -3.624 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -14.821 1.958 -3.497 1.00 0.00 H new ATOM 58 N LYS A 4 -17.278 0.324 0.868 1.00 0.00 N ATOM 59 CA LYS A 4 -16.614 -0.324 1.981 1.00 0.00 C ATOM 60 C LYS A 4 -15.543 -1.276 1.492 1.00 0.00 C ATOM 61 O LYS A 4 -14.590 -1.569 2.212 1.00 0.00 O ATOM 62 CB LYS A 4 -17.623 -1.057 2.865 1.00 0.00 C ATOM 63 CG LYS A 4 -18.022 -0.274 4.108 1.00 0.00 C ATOM 64 CD LYS A 4 -18.489 1.132 3.769 1.00 0.00 C ATOM 65 CE LYS A 4 -18.824 1.933 5.018 1.00 0.00 C ATOM 66 NZ LYS A 4 -17.634 2.162 5.883 1.00 0.00 N ATOM 0 H LYS A 4 -18.112 -0.159 0.535 1.00 0.00 H new ATOM 0 HA LYS A 4 -16.133 0.449 2.581 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -18.516 -1.274 2.280 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -17.200 -2.015 3.169 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -18.818 -0.804 4.631 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -17.174 -0.220 4.790 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -17.712 1.647 3.205 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -19.367 1.078 3.126 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -19.248 2.894 4.727 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -19.589 1.407 5.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -17.857 2.886 6.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -17.376 1.275 6.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -16.837 2.485 5.298 1.00 0.00 H new ATOM 80 N GLN A 5 -15.691 -1.758 0.269 1.00 0.00 N ATOM 81 CA GLN A 5 -14.662 -2.585 -0.337 1.00 0.00 C ATOM 82 C GLN A 5 -13.371 -1.783 -0.442 1.00 0.00 C ATOM 83 O GLN A 5 -12.281 -2.310 -0.227 1.00 0.00 O ATOM 84 CB GLN A 5 -15.102 -3.070 -1.716 1.00 0.00 C ATOM 85 CG GLN A 5 -14.070 -3.946 -2.409 1.00 0.00 C ATOM 86 CD GLN A 5 -13.740 -5.213 -1.639 1.00 0.00 C ATOM 87 OE1 GLN A 5 -14.719 -5.757 -0.932 1.00 0.00 O flip ATOM 88 NE2 GLN A 5 -12.614 -5.708 -1.694 1.00 0.00 N flip ATOM 0 H GLN A 5 -16.507 -1.592 -0.320 1.00 0.00 H new ATOM 0 HA GLN A 5 -14.494 -3.462 0.288 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -16.033 -3.629 -1.616 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -15.315 -2.206 -2.345 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -14.439 -4.217 -3.398 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -13.156 -3.371 -2.556 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.886 -5.259 -2.250 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -12.409 -6.567 -1.184 1.00 0.00 H new ATOM 97 N LYS A 6 -13.525 -0.494 -0.735 1.00 0.00 N ATOM 98 CA LYS A 6 -12.409 0.446 -0.802 1.00 0.00 C ATOM 99 C LYS A 6 -11.562 0.409 0.463 1.00 0.00 C ATOM 100 O LYS A 6 -10.343 0.562 0.408 1.00 0.00 O ATOM 101 CB LYS A 6 -12.942 1.849 -1.024 1.00 0.00 C ATOM 102 CG LYS A 6 -11.969 2.927 -0.603 1.00 0.00 C ATOM 103 CD LYS A 6 -12.426 4.288 -1.063 1.00 0.00 C ATOM 104 CE LYS A 6 -11.412 5.359 -0.703 1.00 0.00 C ATOM 105 NZ LYS A 6 -10.104 5.131 -1.372 1.00 0.00 N ATOM 0 H LYS A 6 -14.431 -0.070 -0.933 1.00 0.00 H new ATOM 0 HA LYS A 6 -11.771 0.153 -1.636 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -13.182 1.977 -2.079 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -13.872 1.970 -0.468 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -11.866 2.923 0.482 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.984 2.713 -1.017 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -12.580 4.277 -2.142 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -13.387 4.525 -0.606 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.800 6.337 -0.988 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.269 5.375 0.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.542 6.006 -1.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.590 4.372 -0.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -10.264 4.855 -2.362 1.00 0.00 H new ATOM 119 N ILE A 7 -12.210 0.211 1.599 1.00 0.00 N ATOM 120 CA ILE A 7 -11.498 0.091 2.858 1.00 0.00 C ATOM 121 C ILE A 7 -10.464 -1.033 2.790 1.00 0.00 C ATOM 122 O ILE A 7 -9.351 -0.887 3.297 1.00 0.00 O ATOM 123 CB ILE A 7 -12.450 -0.109 4.050 1.00 0.00 C ATOM 124 CG1 ILE A 7 -13.121 1.220 4.379 1.00 0.00 C ATOM 125 CG2 ILE A 7 -11.700 -0.634 5.264 1.00 0.00 C ATOM 126 CD1 ILE A 7 -14.480 1.388 3.768 1.00 0.00 C ATOM 0 H ILE A 7 -13.224 0.130 1.674 1.00 0.00 H new ATOM 0 HA ILE A 7 -10.976 1.034 3.023 1.00 0.00 H new ATOM 0 HB ILE A 7 -13.206 -0.847 3.781 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -13.207 1.313 5.462 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -12.479 2.033 4.039 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.396 -0.767 6.092 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.239 -1.591 5.021 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.927 0.079 5.550 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -14.888 2.358 4.050 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -14.401 1.329 2.682 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -15.140 0.598 4.127 1.00 0.00 H new ATOM 138 N LYS A 8 -10.807 -2.130 2.116 1.00 0.00 N ATOM 139 CA LYS A 8 -9.862 -3.230 1.948 1.00 0.00 C ATOM 140 C LYS A 8 -8.886 -2.896 0.853 1.00 0.00 C ATOM 141 O LYS A 8 -7.799 -3.452 0.807 1.00 0.00 O ATOM 142 CB LYS A 8 -10.527 -4.561 1.589 1.00 0.00 C ATOM 143 CG LYS A 8 -11.594 -5.037 2.553 1.00 0.00 C ATOM 144 CD LYS A 8 -12.866 -4.239 2.391 1.00 0.00 C ATOM 145 CE LYS A 8 -14.075 -5.019 2.886 1.00 0.00 C ATOM 146 NZ LYS A 8 -15.303 -4.185 2.965 1.00 0.00 N ATOM 0 H LYS A 8 -11.719 -2.279 1.684 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.369 -3.351 2.913 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -10.972 -4.469 0.598 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -9.754 -5.327 1.522 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.799 -6.094 2.381 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.231 -4.945 3.577 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.783 -3.303 2.943 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.003 -3.979 1.341 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.256 -5.862 2.220 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -13.857 -5.432 3.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -15.799 -4.380 3.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -15.042 -3.179 2.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -15.928 -4.411 2.166 1.00 0.00 H new ATOM 160 N ASN A 9 -9.275 -1.994 -0.039 1.00 0.00 N ATOM 161 CA ASN A 9 -8.389 -1.623 -1.122 1.00 0.00 C ATOM 162 C ASN A 9 -7.120 -1.037 -0.532 1.00 0.00 C ATOM 163 O ASN A 9 -6.016 -1.531 -0.765 1.00 0.00 O ATOM 164 CB ASN A 9 -8.993 -0.581 -2.080 1.00 0.00 C ATOM 165 CG ASN A 9 -10.107 -1.086 -2.983 1.00 0.00 C ATOM 166 OD1 ASN A 9 -10.905 -2.018 -2.509 1.00 0.00 O flip ATOM 167 ND2 ASN A 9 -10.252 -0.621 -4.114 1.00 0.00 N flip ATOM 0 H ASN A 9 -10.177 -1.518 -0.032 1.00 0.00 H new ATOM 0 HA ASN A 9 -8.200 -2.528 -1.699 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -9.378 0.250 -1.489 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -8.194 -0.184 -2.706 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -9.617 0.101 -4.454 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -11.007 -0.958 -4.711 1.00 0.00 H new ATOM 174 N GLY A 10 -7.308 0.011 0.264 1.00 0.00 N ATOM 175 CA GLY A 10 -6.200 0.657 0.932 1.00 0.00 C ATOM 176 C GLY A 10 -5.553 -0.243 1.956 1.00 0.00 C ATOM 177 O GLY A 10 -4.340 -0.220 2.125 1.00 0.00 O ATOM 0 H GLY A 10 -8.220 0.426 0.458 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.457 0.958 0.193 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.551 1.566 1.419 1.00 0.00 H new ATOM 181 N ALA A 11 -6.362 -1.050 2.626 1.00 0.00 N ATOM 182 CA ALA A 11 -5.859 -1.973 3.632 1.00 0.00 C ATOM 183 C ALA A 11 -4.960 -3.036 3.002 1.00 0.00 C ATOM 184 O ALA A 11 -3.964 -3.456 3.591 1.00 0.00 O ATOM 185 CB ALA A 11 -7.019 -2.623 4.371 1.00 0.00 C ATOM 0 H ALA A 11 -7.372 -1.084 2.491 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.259 -1.409 4.346 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.632 -3.312 5.122 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.617 -1.853 4.859 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -7.641 -3.170 3.663 1.00 0.00 H new ATOM 191 N LYS A 12 -5.308 -3.446 1.791 1.00 0.00 N ATOM 192 CA LYS A 12 -4.567 -4.479 1.082 1.00 0.00 C ATOM 193 C LYS A 12 -3.311 -3.906 0.437 1.00 0.00 C ATOM 194 O LYS A 12 -2.255 -4.533 0.449 1.00 0.00 O ATOM 195 CB LYS A 12 -5.488 -5.180 0.073 1.00 0.00 C ATOM 196 CG LYS A 12 -4.784 -5.831 -1.100 1.00 0.00 C ATOM 197 CD LYS A 12 -4.629 -4.832 -2.221 1.00 0.00 C ATOM 198 CE LYS A 12 -4.207 -5.491 -3.525 1.00 0.00 C ATOM 199 NZ LYS A 12 -5.193 -6.507 -3.984 1.00 0.00 N ATOM 0 H LYS A 12 -6.106 -3.075 1.275 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.226 -5.232 1.792 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.063 -5.942 0.599 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.201 -4.451 -0.311 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.806 -6.199 -0.790 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.354 -6.693 -1.445 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.572 -4.307 -2.370 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.889 -4.083 -1.938 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.089 -4.728 -4.294 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.234 -5.964 -3.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.405 -6.355 -4.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.796 -7.459 -3.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.068 -6.418 -3.429 1.00 0.00 H new ATOM 213 N LYS A 13 -3.410 -2.699 -0.095 1.00 0.00 N ATOM 214 CA LYS A 13 -2.271 -2.057 -0.705 1.00 0.00 C ATOM 215 C LYS A 13 -1.406 -1.427 0.362 1.00 0.00 C ATOM 216 O LYS A 13 -0.322 -0.990 0.088 1.00 0.00 O ATOM 217 CB LYS A 13 -2.709 -0.988 -1.684 1.00 0.00 C ATOM 218 CG LYS A 13 -3.393 0.171 -0.992 1.00 0.00 C ATOM 219 CD LYS A 13 -2.547 1.429 -0.991 1.00 0.00 C ATOM 220 CE LYS A 13 -3.238 2.533 -0.213 1.00 0.00 C ATOM 221 NZ LYS A 13 -4.283 3.218 -1.021 1.00 0.00 N ATOM 0 H LYS A 13 -4.269 -2.149 -0.114 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.704 -2.816 -1.245 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.841 -0.621 -2.232 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.388 -1.424 -2.417 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.342 0.376 -1.487 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.623 -0.109 0.036 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.573 1.219 -0.549 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.368 1.755 -2.016 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.692 2.114 0.685 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.498 3.263 0.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.729 3.964 -0.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.847 3.641 -1.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.004 2.528 -1.313 1.00 0.00 H new ATOM 235 N ALA A 14 -1.895 -1.352 1.579 1.00 0.00 N ATOM 236 CA ALA A 14 -1.052 -0.901 2.678 1.00 0.00 C ATOM 237 C ALA A 14 0.065 -1.903 2.876 1.00 0.00 C ATOM 238 O ALA A 14 1.118 -1.600 3.429 1.00 0.00 O ATOM 239 CB ALA A 14 -1.859 -0.736 3.953 1.00 0.00 C ATOM 0 H ALA A 14 -2.853 -1.591 1.837 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.631 0.074 2.434 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.205 -0.399 4.757 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.646 0.001 3.793 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.307 -1.691 4.227 1.00 0.00 H new ATOM 245 N LEU A 15 -0.203 -3.107 2.408 1.00 0.00 N ATOM 246 CA LEU A 15 0.772 -4.172 2.370 1.00 0.00 C ATOM 247 C LEU A 15 1.472 -4.165 1.014 1.00 0.00 C ATOM 248 O LEU A 15 2.676 -4.409 0.910 1.00 0.00 O ATOM 249 CB LEU A 15 0.044 -5.490 2.576 1.00 0.00 C ATOM 250 CG LEU A 15 -1.118 -5.407 3.558 1.00 0.00 C ATOM 251 CD1 LEU A 15 -2.009 -6.630 3.439 1.00 0.00 C ATOM 252 CD2 LEU A 15 -0.610 -5.253 4.982 1.00 0.00 C ATOM 0 H LEU A 15 -1.116 -3.373 2.040 1.00 0.00 H new ATOM 0 HA LEU A 15 1.520 -4.037 3.152 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.330 -5.841 1.614 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.755 -6.235 2.932 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.710 -4.526 3.309 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.832 -6.551 4.149 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.408 -6.693 2.426 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.428 -7.526 3.656 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.457 -5.196 5.666 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.009 -6.111 5.242 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.018 -4.341 5.060 1.00 0.00 H new ATOM 264 N GLY A 16 0.697 -3.848 -0.020 1.00 0.00 N ATOM 265 CA GLY A 16 1.211 -3.822 -1.372 1.00 0.00 C ATOM 266 C GLY A 16 2.160 -2.672 -1.579 1.00 0.00 C ATOM 267 O GLY A 16 3.303 -2.853 -1.989 1.00 0.00 O ATOM 0 H GLY A 16 -0.291 -3.606 0.061 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.723 -4.760 -1.586 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.383 -3.743 -2.076 1.00 0.00 H new ATOM 271 N VAL A 17 1.680 -1.492 -1.252 1.00 0.00 N ATOM 272 CA VAL A 17 2.437 -0.259 -1.423 1.00 0.00 C ATOM 273 C VAL A 17 3.601 -0.206 -0.459 1.00 0.00 C ATOM 274 O VAL A 17 4.624 0.399 -0.743 1.00 0.00 O ATOM 275 CB VAL A 17 1.534 0.981 -1.231 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.352 1.354 0.237 1.00 0.00 C ATOM 277 CG2 VAL A 17 2.046 2.165 -2.038 1.00 0.00 C ATOM 0 H VAL A 17 0.749 -1.354 -0.858 1.00 0.00 H new ATOM 0 HA VAL A 17 2.824 -0.248 -2.442 1.00 0.00 H new ATOM 0 HB VAL A 17 0.548 0.710 -1.609 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.709 2.231 0.313 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.893 0.521 0.770 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.323 1.577 0.679 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.391 3.022 -1.883 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.056 2.417 -1.714 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.059 1.905 -3.097 1.00 0.00 H new ATOM 287 N ALA A 18 3.446 -0.859 0.676 1.00 0.00 N ATOM 288 CA ALA A 18 4.544 -0.983 1.629 1.00 0.00 C ATOM 289 C ALA A 18 5.723 -1.698 0.982 1.00 0.00 C ATOM 290 O ALA A 18 6.879 -1.474 1.335 1.00 0.00 O ATOM 291 CB ALA A 18 4.100 -1.722 2.881 1.00 0.00 C ATOM 0 H ALA A 18 2.578 -1.311 0.964 1.00 0.00 H new ATOM 0 HA ALA A 18 4.856 0.020 1.922 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.938 -1.800 3.574 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.286 -1.175 3.357 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.758 -2.721 2.612 1.00 0.00 H new ATOM 297 N SER A 19 5.423 -2.519 -0.011 1.00 0.00 N ATOM 298 CA SER A 19 6.434 -3.265 -0.725 1.00 0.00 C ATOM 299 C SER A 19 6.887 -2.451 -1.924 1.00 0.00 C ATOM 300 O SER A 19 7.719 -2.884 -2.716 1.00 0.00 O ATOM 301 CB SER A 19 5.855 -4.595 -1.185 1.00 0.00 C ATOM 302 OG SER A 19 5.211 -5.268 -0.111 1.00 0.00 O ATOM 0 H SER A 19 4.472 -2.684 -0.341 1.00 0.00 H new ATOM 0 HA SER A 19 7.286 -3.459 -0.073 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.143 -4.426 -1.993 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.650 -5.222 -1.588 1.00 0.00 H new ATOM 0 HG SER A 19 4.361 -4.824 0.091 1.00 0.00 H new ATOM 308 N LYS A 20 6.317 -1.261 -2.045 1.00 0.00 N ATOM 309 CA LYS A 20 6.632 -0.366 -3.131 1.00 0.00 C ATOM 310 C LYS A 20 7.336 0.860 -2.584 1.00 0.00 C ATOM 311 O LYS A 20 7.601 1.821 -3.304 1.00 0.00 O ATOM 312 CB LYS A 20 5.368 0.042 -3.888 1.00 0.00 C ATOM 313 CG LYS A 20 5.000 -0.886 -5.044 1.00 0.00 C ATOM 314 CD LYS A 20 4.758 -2.315 -4.585 1.00 0.00 C ATOM 315 CE LYS A 20 4.312 -3.208 -5.732 1.00 0.00 C ATOM 316 NZ LYS A 20 5.379 -3.387 -6.753 1.00 0.00 N ATOM 0 H LYS A 20 5.625 -0.896 -1.390 1.00 0.00 H new ATOM 0 HA LYS A 20 7.289 -0.881 -3.831 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.534 0.078 -3.187 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.501 1.052 -4.276 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.104 -0.509 -5.538 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.800 -0.875 -5.784 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.672 -2.716 -4.146 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.999 -2.322 -3.803 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.020 -4.182 -5.339 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.429 -2.777 -6.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.068 -4.082 -7.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.569 -2.477 -7.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.247 -3.728 -6.292 1.00 0.00 H new ATOM 330 N VAL A 21 7.636 0.805 -1.293 1.00 0.00 N ATOM 331 CA VAL A 21 8.230 1.925 -0.591 1.00 0.00 C ATOM 332 C VAL A 21 9.400 1.453 0.261 1.00 0.00 C ATOM 333 O VAL A 21 10.420 2.120 0.363 1.00 0.00 O ATOM 334 CB VAL A 21 7.199 2.652 0.307 1.00 0.00 C ATOM 335 CG1 VAL A 21 5.968 3.038 -0.487 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.808 1.803 1.508 1.00 0.00 C ATOM 0 H VAL A 21 7.474 -0.015 -0.709 1.00 0.00 H new ATOM 0 HA VAL A 21 8.583 2.630 -1.344 1.00 0.00 H new ATOM 0 HB VAL A 21 7.674 3.561 0.677 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.259 3.547 0.166 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.254 3.704 -1.301 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.504 2.141 -0.898 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.083 2.345 2.116 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.366 0.868 1.164 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.694 1.588 2.105 1.00 0.00 H new ATOM 346 N ALA A 22 9.258 0.280 0.852 1.00 0.00 N ATOM 347 CA ALA A 22 10.304 -0.275 1.690 1.00 0.00 C ATOM 348 C ALA A 22 11.572 -0.577 0.887 1.00 0.00 C ATOM 349 O ALA A 22 12.668 -0.219 1.322 1.00 0.00 O ATOM 350 CB ALA A 22 9.787 -1.515 2.388 1.00 0.00 C ATOM 0 H ALA A 22 8.428 -0.306 0.767 1.00 0.00 H new ATOM 0 HA ALA A 22 10.578 0.467 2.440 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.573 -1.932 3.018 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.928 -1.253 3.005 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.488 -2.253 1.644 1.00 0.00 H new ATOM 356 N PRO A 23 11.469 -1.208 -0.306 1.00 0.00 N ATOM 357 CA PRO A 23 12.643 -1.510 -1.108 1.00 0.00 C ATOM 358 C PRO A 23 13.203 -0.259 -1.768 1.00 0.00 C ATOM 359 O PRO A 23 14.371 -0.215 -2.151 1.00 0.00 O ATOM 360 CB PRO A 23 12.143 -2.494 -2.174 1.00 0.00 C ATOM 361 CG PRO A 23 10.734 -2.815 -1.807 1.00 0.00 C ATOM 362 CD PRO A 23 10.246 -1.675 -0.967 1.00 0.00 C ATOM 0 HA PRO A 23 13.450 -1.920 -0.500 1.00 0.00 H new ATOM 0 HB2 PRO A 23 12.196 -2.052 -3.169 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.757 -3.395 -2.192 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.118 -2.932 -2.698 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.680 -3.754 -1.256 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.791 -0.892 -1.574 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.495 -1.997 -0.246 1.00 0.00 H new ATOM 370 N VAL A 24 12.365 0.765 -1.888 1.00 0.00 N ATOM 371 CA VAL A 24 12.790 1.999 -2.536 1.00 0.00 C ATOM 372 C VAL A 24 13.544 2.891 -1.553 1.00 0.00 C ATOM 373 O VAL A 24 14.575 3.456 -1.893 1.00 0.00 O ATOM 374 CB VAL A 24 11.616 2.770 -3.194 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.757 1.816 -3.995 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.778 3.539 -2.187 1.00 0.00 C ATOM 0 H VAL A 24 11.402 0.766 -1.551 1.00 0.00 H new ATOM 0 HA VAL A 24 13.464 1.714 -3.344 1.00 0.00 H new ATOM 0 HB VAL A 24 12.050 3.514 -3.862 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.935 2.365 -4.454 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.361 1.349 -4.773 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.356 1.046 -3.336 1.00 0.00 H new ATOM 0 HG21 VAL A 24 9.972 4.058 -2.705 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.354 2.845 -1.461 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.405 4.266 -1.671 1.00 0.00 H new ATOM 386 N VAL A 25 13.052 2.984 -0.320 1.00 0.00 N ATOM 387 CA VAL A 25 13.730 3.744 0.731 1.00 0.00 C ATOM 388 C VAL A 25 15.037 3.085 1.074 1.00 0.00 C ATOM 389 O VAL A 25 15.983 3.719 1.520 1.00 0.00 O ATOM 390 CB VAL A 25 12.850 3.858 1.987 1.00 0.00 C ATOM 391 CG1 VAL A 25 13.581 4.581 3.110 1.00 0.00 C ATOM 392 CG2 VAL A 25 11.573 4.584 1.634 1.00 0.00 C ATOM 0 H VAL A 25 12.183 2.541 -0.022 1.00 0.00 H new ATOM 0 HA VAL A 25 13.919 4.751 0.359 1.00 0.00 H new ATOM 0 HB VAL A 25 12.614 2.855 2.343 1.00 0.00 H new ATOM 0 HG11 VAL A 25 12.933 4.646 3.984 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.485 4.030 3.369 1.00 0.00 H new ATOM 0 HG13 VAL A 25 13.849 5.585 2.782 1.00 0.00 H new ATOM 0 HG21 VAL A 25 10.945 4.668 2.521 1.00 0.00 H new ATOM 0 HG22 VAL A 25 11.812 5.581 1.263 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.040 4.028 0.863 1.00 0.00 H new ATOM 402 N ALA A 26 15.093 1.811 0.812 1.00 0.00 N ATOM 403 CA ALA A 26 16.305 1.058 0.977 1.00 0.00 C ATOM 404 C ALA A 26 17.323 1.436 -0.092 1.00 0.00 C ATOM 405 O ALA A 26 18.474 1.011 -0.053 1.00 0.00 O ATOM 406 CB ALA A 26 15.953 -0.400 0.933 1.00 0.00 C ATOM 0 H ALA A 26 14.300 1.264 0.478 1.00 0.00 H new ATOM 0 HA ALA A 26 16.770 1.284 1.936 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.857 -0.996 1.056 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.254 -0.630 1.737 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.492 -0.634 -0.026 1.00 0.00 H new ATOM 412 N ALA A 27 16.874 2.247 -1.042 1.00 0.00 N ATOM 413 CA ALA A 27 17.738 2.792 -2.077 1.00 0.00 C ATOM 414 C ALA A 27 17.915 4.295 -1.872 1.00 0.00 C ATOM 415 O ALA A 27 18.900 4.888 -2.314 1.00 0.00 O ATOM 416 CB ALA A 27 17.152 2.508 -3.455 1.00 0.00 C ATOM 0 H ALA A 27 15.901 2.544 -1.115 1.00 0.00 H new ATOM 0 HA ALA A 27 18.715 2.313 -2.011 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.808 2.921 -4.221 1.00 0.00 H new ATOM 0 HB2 ALA A 27 17.061 1.431 -3.597 1.00 0.00 H new ATOM 0 HB3 ALA A 27 16.167 2.969 -3.534 1.00 0.00 H new ATOM 422 N PHE A 28 16.949 4.903 -1.191 1.00 0.00 N ATOM 423 CA PHE A 28 16.991 6.327 -0.894 1.00 0.00 C ATOM 424 C PHE A 28 17.832 6.581 0.343 1.00 0.00 C ATOM 425 O PHE A 28 18.650 7.497 0.382 1.00 0.00 O ATOM 426 CB PHE A 28 15.576 6.863 -0.690 1.00 0.00 C ATOM 427 CG PHE A 28 14.843 7.127 -1.959 1.00 0.00 C ATOM 428 CD1 PHE A 28 14.011 6.163 -2.459 1.00 0.00 C ATOM 429 CD2 PHE A 28 14.978 8.321 -2.645 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.319 6.358 -3.617 1.00 0.00 C ATOM 431 CE2 PHE A 28 14.283 8.533 -3.821 1.00 0.00 C ATOM 432 CZ PHE A 28 13.448 7.546 -4.309 1.00 0.00 C ATOM 0 H PHE A 28 16.122 4.425 -0.833 1.00 0.00 H new ATOM 0 HA PHE A 28 17.445 6.848 -1.737 1.00 0.00 H new ATOM 0 HB2 PHE A 28 15.009 6.146 -0.096 1.00 0.00 H new ATOM 0 HB3 PHE A 28 15.627 7.786 -0.112 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.900 5.230 -1.926 1.00 0.00 H new ATOM 0 HD2 PHE A 28 15.630 9.091 -2.260 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.669 5.582 -3.994 1.00 0.00 H new ATOM 0 HE2 PHE A 28 14.392 9.465 -4.356 1.00 0.00 H new ATOM 0 HZ PHE A 28 12.900 7.703 -5.226 1.00 0.00 H new ATOM 442 N ALA A 29 17.626 5.752 1.349 1.00 0.00 N ATOM 443 CA ALA A 29 18.368 5.842 2.588 1.00 0.00 C ATOM 444 C ALA A 29 19.741 5.209 2.418 1.00 0.00 C ATOM 445 O ALA A 29 20.761 5.818 2.740 1.00 0.00 O ATOM 446 CB ALA A 29 17.588 5.160 3.698 1.00 0.00 C ATOM 0 H ALA A 29 16.939 4.998 1.328 1.00 0.00 H new ATOM 0 HA ALA A 29 18.508 6.889 2.856 1.00 0.00 H new ATOM 0 HB1 ALA A 29 18.148 5.228 4.631 1.00 0.00 H new ATOM 0 HB2 ALA A 29 16.622 5.650 3.818 1.00 0.00 H new ATOM 0 HB3 ALA A 29 17.434 4.111 3.443 1.00 0.00 H new ATOM 452 N ARG A 30 19.766 3.986 1.900 1.00 0.00 N ATOM 453 CA ARG A 30 21.025 3.300 1.652 1.00 0.00 C ATOM 454 C ARG A 30 21.421 3.445 0.191 1.00 0.00 C ATOM 455 O ARG A 30 22.248 4.327 -0.116 1.00 0.00 O ATOM 456 CB ARG A 30 20.945 1.818 2.038 1.00 0.00 C ATOM 457 CG ARG A 30 20.742 1.580 3.528 1.00 0.00 C ATOM 458 CD ARG A 30 19.272 1.598 3.914 1.00 0.00 C ATOM 459 NE ARG A 30 18.589 0.367 3.514 1.00 0.00 N ATOM 460 CZ ARG A 30 17.665 -0.247 4.254 1.00 0.00 C ATOM 461 NH1 ARG A 30 17.265 0.278 5.406 1.00 0.00 N ATOM 462 NH2 ARG A 30 17.142 -1.394 3.842 1.00 0.00 N ATOM 463 OXT ARG A 30 20.892 2.696 -0.652 1.00 0.00 O ATOM 0 H ARG A 30 18.934 3.454 1.646 1.00 0.00 H new ATOM 0 HA ARG A 30 21.788 3.764 2.277 1.00 0.00 H new ATOM 0 HB2 ARG A 30 20.125 1.354 1.491 1.00 0.00 H new ATOM 0 HB3 ARG A 30 21.862 1.320 1.722 1.00 0.00 H new ATOM 0 HG2 ARG A 30 21.177 0.620 3.804 1.00 0.00 H new ATOM 0 HG3 ARG A 30 21.274 2.345 4.093 1.00 0.00 H new ATOM 0 HD2 ARG A 30 19.181 1.730 4.992 1.00 0.00 H new ATOM 0 HD3 ARG A 30 18.784 2.453 3.446 1.00 0.00 H new ATOM 0 HE ARG A 30 18.835 -0.046 2.615 1.00 0.00 H new ATOM 0 HH11 ARG A 30 17.665 1.158 5.732 1.00 0.00 H new ATOM 0 HH12 ARG A 30 16.558 -0.199 5.965 1.00 0.00 H new ATOM 0 HH21 ARG A 30 17.447 -1.806 2.960 1.00 0.00 H new ATOM 0 HH22 ARG A 30 16.435 -1.864 4.407 1.00 0.00 H new TER 477 ARG A 30