USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 207 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 LEU N :NH3+ -133:sc= -0.708 (180deg=-2.86!) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -91:sc= 1.23 USER MOD Single : A 14 ASN : amide:sc= 1.09 K(o=1.1,f=-0.34) USER MOD Single : A 15 LYS NZ :NH3+ -179:sc= 0.555 (180deg=0.549) USER MOD Single : A 19 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0463) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -10.733 8.239 0.462 1.00 0.00 N ATOM 2 CA LEU A 1 -11.548 8.161 1.695 1.00 0.00 C ATOM 3 C LEU A 1 -12.576 7.039 1.587 1.00 0.00 C ATOM 4 O LEU A 1 -13.776 7.259 1.770 1.00 0.00 O ATOM 5 CB LEU A 1 -12.269 9.493 1.967 1.00 0.00 C ATOM 6 CG LEU A 1 -11.409 10.643 2.520 1.00 0.00 C ATOM 7 CD1 LEU A 1 -10.601 10.187 3.728 1.00 0.00 C ATOM 8 CD2 LEU A 1 -10.496 11.223 1.448 1.00 0.00 C ATOM 0 H1 LEU A 1 -9.727 8.309 0.715 1.00 0.00 H new ATOM 0 H2 LEU A 1 -10.887 7.385 -0.111 1.00 0.00 H new ATOM 0 H3 LEU A 1 -11.012 9.078 -0.086 1.00 0.00 H new ATOM 0 HA LEU A 1 -10.873 7.952 2.525 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -12.728 9.828 1.037 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -13.079 9.304 2.672 1.00 0.00 H new ATOM 0 HG LEU A 1 -12.087 11.434 2.841 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -10.002 11.018 4.100 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -11.278 9.849 4.512 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -9.944 9.367 3.438 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -9.903 12.033 1.874 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -9.831 10.444 1.076 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -11.099 11.608 0.626 1.00 0.00 H new ATOM 22 N ARG A 2 -12.105 5.834 1.290 1.00 0.00 N ATOM 23 CA ARG A 2 -12.984 4.681 1.175 1.00 0.00 C ATOM 24 C ARG A 2 -12.260 3.435 1.642 1.00 0.00 C ATOM 25 O ARG A 2 -11.059 3.316 1.426 1.00 0.00 O ATOM 26 CB ARG A 2 -13.426 4.478 -0.270 1.00 0.00 C ATOM 27 CG ARG A 2 -14.691 3.649 -0.421 1.00 0.00 C ATOM 28 CD ARG A 2 -15.904 4.376 0.135 1.00 0.00 C ATOM 29 NE ARG A 2 -17.133 3.600 -0.021 1.00 0.00 N ATOM 30 CZ ARG A 2 -18.239 3.804 0.695 1.00 0.00 C ATOM 31 NH1 ARG A 2 -18.276 4.762 1.615 1.00 0.00 N ATOM 32 NH2 ARG A 2 -19.309 3.049 0.488 1.00 0.00 N ATOM 0 H ARG A 2 -11.119 5.632 1.125 1.00 0.00 H new ATOM 0 HA ARG A 2 -13.862 4.861 1.796 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -13.586 5.453 -0.730 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -12.619 3.994 -0.821 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -14.854 3.421 -1.474 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -14.567 2.697 0.096 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -15.744 4.591 1.192 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -16.015 5.335 -0.372 1.00 0.00 H new ATOM 0 HE ARG A 2 -17.145 2.857 -0.720 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -17.455 5.346 1.776 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -19.125 4.913 2.160 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -19.285 2.313 -0.218 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -20.156 3.204 1.035 1.00 0.00 H new ATOM 46 N LEU A 3 -12.978 2.513 2.258 1.00 0.00 N ATOM 47 CA LEU A 3 -12.366 1.326 2.838 1.00 0.00 C ATOM 48 C LEU A 3 -11.482 0.592 1.840 1.00 0.00 C ATOM 49 O LEU A 3 -10.297 0.361 2.094 1.00 0.00 O ATOM 50 CB LEU A 3 -13.438 0.378 3.332 1.00 0.00 C ATOM 51 CG LEU A 3 -13.178 -0.292 4.684 1.00 0.00 C ATOM 52 CD1 LEU A 3 -14.351 -1.183 5.055 1.00 0.00 C ATOM 53 CD2 LEU A 3 -11.890 -1.098 4.657 1.00 0.00 C ATOM 0 H LEU A 3 -13.991 2.562 2.371 1.00 0.00 H new ATOM 0 HA LEU A 3 -11.742 1.660 3.667 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -14.377 0.927 3.397 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -13.576 -0.403 2.584 1.00 0.00 H new ATOM 0 HG LEU A 3 -13.070 0.488 5.438 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -14.158 -1.656 6.018 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -15.258 -0.582 5.121 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -14.480 -1.951 4.293 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -11.731 -1.562 5.630 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -11.961 -1.872 3.893 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -11.053 -0.438 4.429 1.00 0.00 H new ATOM 65 N ILE A 4 -12.067 0.231 0.712 1.00 0.00 N ATOM 66 CA ILE A 4 -11.368 -0.537 -0.311 1.00 0.00 C ATOM 67 C ILE A 4 -10.094 0.171 -0.771 1.00 0.00 C ATOM 68 O ILE A 4 -9.067 -0.466 -1.000 1.00 0.00 O ATOM 69 CB ILE A 4 -12.283 -0.813 -1.517 1.00 0.00 C ATOM 70 CG1 ILE A 4 -13.536 -1.564 -1.060 1.00 0.00 C ATOM 71 CG2 ILE A 4 -11.552 -1.608 -2.589 1.00 0.00 C ATOM 72 CD1 ILE A 4 -13.246 -2.858 -0.326 1.00 0.00 C ATOM 0 H ILE A 4 -13.033 0.458 0.477 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.086 -1.489 0.139 1.00 0.00 H new ATOM 0 HB ILE A 4 -12.577 0.143 -1.950 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -14.121 -0.913 -0.410 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -14.154 -1.783 -1.931 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -12.223 -1.788 -3.429 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -10.684 -1.044 -2.932 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -11.225 -2.562 -2.175 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -14.185 -3.330 -0.036 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -12.689 -3.530 -0.979 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.655 -2.646 0.565 1.00 0.00 H new ATOM 84 N HIS A 5 -10.146 1.490 -0.868 1.00 0.00 N ATOM 85 CA HIS A 5 -8.978 2.254 -1.286 1.00 0.00 C ATOM 86 C HIS A 5 -8.024 2.456 -0.117 1.00 0.00 C ATOM 87 O HIS A 5 -6.835 2.717 -0.311 1.00 0.00 O ATOM 88 CB HIS A 5 -9.384 3.604 -1.877 1.00 0.00 C ATOM 89 CG HIS A 5 -9.993 3.505 -3.237 1.00 0.00 C ATOM 90 ND1 HIS A 5 -9.399 4.025 -4.363 1.00 0.00 N ATOM 91 CD2 HIS A 5 -11.154 2.950 -3.649 1.00 0.00 C ATOM 92 CE1 HIS A 5 -10.169 3.795 -5.406 1.00 0.00 C ATOM 93 NE2 HIS A 5 -11.242 3.143 -5.002 1.00 0.00 N ATOM 0 H HIS A 5 -10.974 2.050 -0.666 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.467 1.684 -2.061 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.094 4.086 -1.205 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.506 4.247 -1.928 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -11.879 2.447 -3.026 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -9.957 4.091 -6.423 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -12.010 2.834 -5.598 1.00 0.00 H new ATOM 102 N ALA A 6 -8.541 2.314 1.097 1.00 0.00 N ATOM 103 CA ALA A 6 -7.722 2.457 2.286 1.00 0.00 C ATOM 104 C ALA A 6 -6.860 1.222 2.476 1.00 0.00 C ATOM 105 O ALA A 6 -5.671 1.323 2.785 1.00 0.00 O ATOM 106 CB ALA A 6 -8.588 2.699 3.512 1.00 0.00 C ATOM 0 H ALA A 6 -9.521 2.101 1.280 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.071 3.322 2.157 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.953 2.803 4.391 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.168 3.611 3.373 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.265 1.856 3.651 1.00 0.00 H new ATOM 112 N VAL A 7 -7.461 0.054 2.275 1.00 0.00 N ATOM 113 CA VAL A 7 -6.736 -1.200 2.400 1.00 0.00 C ATOM 114 C VAL A 7 -5.795 -1.406 1.212 1.00 0.00 C ATOM 115 O VAL A 7 -4.682 -1.904 1.382 1.00 0.00 O ATOM 116 CB VAL A 7 -7.690 -2.409 2.562 1.00 0.00 C ATOM 117 CG1 VAL A 7 -8.725 -2.451 1.450 1.00 0.00 C ATOM 118 CG2 VAL A 7 -6.909 -3.716 2.619 1.00 0.00 C ATOM 0 H VAL A 7 -8.445 -0.048 2.026 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.137 -1.137 3.309 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.219 -2.285 3.507 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.379 -3.311 1.594 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.319 -1.537 1.471 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -8.221 -2.535 0.487 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.602 -4.549 2.733 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.340 -3.841 1.697 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.225 -3.694 3.467 1.00 0.00 H new ATOM 128 N ARG A 8 -6.226 -1.004 0.014 1.00 0.00 N ATOM 129 CA ARG A 8 -5.359 -1.056 -1.157 1.00 0.00 C ATOM 130 C ARG A 8 -4.112 -0.216 -0.935 1.00 0.00 C ATOM 131 O ARG A 8 -2.995 -0.732 -0.965 1.00 0.00 O ATOM 132 CB ARG A 8 -6.087 -0.577 -2.415 1.00 0.00 C ATOM 133 CG ARG A 8 -6.508 -1.709 -3.336 1.00 0.00 C ATOM 134 CD ARG A 8 -7.649 -2.523 -2.755 1.00 0.00 C ATOM 135 NE ARG A 8 -7.942 -3.703 -3.564 1.00 0.00 N ATOM 136 CZ ARG A 8 -8.841 -3.732 -4.547 1.00 0.00 C ATOM 137 NH1 ARG A 8 -9.503 -2.633 -4.885 1.00 0.00 N ATOM 138 NH2 ARG A 8 -9.063 -4.859 -5.208 1.00 0.00 N ATOM 0 H ARG A 8 -7.163 -0.642 -0.166 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.070 -2.097 -1.304 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.970 -0.010 -2.121 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.438 0.106 -2.964 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.810 -1.299 -4.300 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.655 -2.362 -3.521 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.395 -2.832 -1.741 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.541 -1.900 -2.685 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.426 -4.560 -3.364 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.325 -1.758 -4.391 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.190 -2.663 -5.639 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.546 -5.704 -4.964 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.751 -4.882 -5.961 1.00 0.00 H new ATOM 152 N GLY A 9 -4.314 1.073 -0.688 1.00 0.00 N ATOM 153 CA GLY A 9 -3.203 1.972 -0.439 1.00 0.00 C ATOM 154 C GLY A 9 -2.320 1.487 0.690 1.00 0.00 C ATOM 155 O GLY A 9 -1.113 1.724 0.692 1.00 0.00 O ATOM 0 H GLY A 9 -5.233 1.514 -0.656 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.608 2.072 -1.347 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.587 2.964 -0.198 1.00 0.00 H new ATOM 159 N TYR A 10 -2.930 0.796 1.645 1.00 0.00 N ATOM 160 CA TYR A 10 -2.202 0.197 2.749 1.00 0.00 C ATOM 161 C TYR A 10 -1.150 -0.788 2.243 1.00 0.00 C ATOM 162 O TYR A 10 0.045 -0.535 2.378 1.00 0.00 O ATOM 163 CB TYR A 10 -3.182 -0.490 3.709 1.00 0.00 C ATOM 164 CG TYR A 10 -2.542 -1.469 4.670 1.00 0.00 C ATOM 165 CD1 TYR A 10 -1.618 -1.052 5.621 1.00 0.00 C ATOM 166 CD2 TYR A 10 -2.872 -2.817 4.623 1.00 0.00 C ATOM 167 CE1 TYR A 10 -1.040 -1.953 6.496 1.00 0.00 C ATOM 168 CE2 TYR A 10 -2.300 -3.723 5.494 1.00 0.00 C ATOM 169 CZ TYR A 10 -1.385 -3.287 6.428 1.00 0.00 C ATOM 170 OH TYR A 10 -0.814 -4.191 7.299 1.00 0.00 O ATOM 0 H TYR A 10 -3.937 0.637 1.674 1.00 0.00 H new ATOM 0 HA TYR A 10 -1.678 0.986 3.289 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.703 0.275 4.284 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.935 -1.016 3.123 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.347 -0.008 5.677 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -3.588 -3.163 3.893 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.322 -1.614 7.229 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.568 -4.768 5.444 1.00 0.00 H new ATOM 0 HH TYR A 10 -1.166 -5.087 7.118 1.00 0.00 H new ATOM 180 N TRP A 11 -1.577 -1.885 1.623 1.00 0.00 N ATOM 181 CA TRP A 11 -0.635 -2.933 1.247 1.00 0.00 C ATOM 182 C TRP A 11 0.278 -2.482 0.115 1.00 0.00 C ATOM 183 O TRP A 11 1.371 -3.020 -0.058 1.00 0.00 O ATOM 184 CB TRP A 11 -1.349 -4.247 0.895 1.00 0.00 C ATOM 185 CG TRP A 11 -2.218 -4.225 -0.330 1.00 0.00 C ATOM 186 CD1 TRP A 11 -3.560 -4.001 -0.371 1.00 0.00 C ATOM 187 CD2 TRP A 11 -1.815 -4.486 -1.682 1.00 0.00 C ATOM 188 NE1 TRP A 11 -4.018 -4.098 -1.660 1.00 0.00 N ATOM 189 CE2 TRP A 11 -2.966 -4.392 -2.484 1.00 0.00 C ATOM 190 CE3 TRP A 11 -0.593 -4.782 -2.290 1.00 0.00 C ATOM 191 CZ2 TRP A 11 -2.932 -4.587 -3.862 1.00 0.00 C ATOM 192 CZ3 TRP A 11 -0.559 -4.977 -3.657 1.00 0.00 C ATOM 193 CH2 TRP A 11 -1.722 -4.879 -4.430 1.00 0.00 C ATOM 0 H TRP A 11 -2.549 -2.069 1.375 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.011 -3.128 2.119 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.594 -5.022 0.765 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -1.964 -4.541 1.746 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -4.176 -3.779 0.488 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.986 -3.972 -1.956 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.310 -4.857 -1.702 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -3.828 -4.511 -4.461 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.380 -5.209 -4.137 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -1.663 -5.037 -5.497 1.00 0.00 H new ATOM 204 N LEU A 12 -0.168 -1.490 -0.639 1.00 0.00 N ATOM 205 CA LEU A 12 0.631 -0.920 -1.710 1.00 0.00 C ATOM 206 C LEU A 12 1.820 -0.140 -1.158 1.00 0.00 C ATOM 207 O LEU A 12 2.963 -0.411 -1.518 1.00 0.00 O ATOM 208 CB LEU A 12 -0.239 -0.017 -2.581 1.00 0.00 C ATOM 209 CG LEU A 12 -1.285 -0.754 -3.417 1.00 0.00 C ATOM 210 CD1 LEU A 12 -2.277 0.231 -4.021 1.00 0.00 C ATOM 211 CD2 LEU A 12 -0.611 -1.559 -4.517 1.00 0.00 C ATOM 0 H LEU A 12 -1.086 -1.061 -0.527 1.00 0.00 H new ATOM 0 HA LEU A 12 1.022 -1.736 -2.317 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.747 0.703 -1.940 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.407 0.552 -3.250 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.828 -1.437 -2.764 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.014 -0.312 -4.613 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.782 0.775 -3.223 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.746 0.936 -4.661 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.368 -2.078 -5.104 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.047 -0.888 -5.165 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.066 -2.288 -4.072 1.00 0.00 H new ATOM 223 N THR A 13 1.552 0.799 -0.254 1.00 0.00 N ATOM 224 CA THR A 13 2.596 1.664 0.298 1.00 0.00 C ATOM 225 C THR A 13 3.560 0.888 1.191 1.00 0.00 C ATOM 226 O THR A 13 4.613 1.391 1.580 1.00 0.00 O ATOM 227 CB THR A 13 1.990 2.826 1.107 1.00 0.00 C ATOM 228 OG1 THR A 13 1.078 2.319 2.091 1.00 0.00 O ATOM 229 CG2 THR A 13 1.263 3.800 0.198 1.00 0.00 C ATOM 0 H THR A 13 0.618 0.982 0.114 1.00 0.00 H new ATOM 0 HA THR A 13 3.147 2.064 -0.553 1.00 0.00 H new ATOM 0 HB THR A 13 2.805 3.353 1.602 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.175 2.284 1.712 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.844 4.611 0.794 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.963 4.209 -0.531 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.459 3.280 -0.323 1.00 0.00 H new ATOM 237 N ASN A 14 3.194 -0.343 1.500 1.00 0.00 N ATOM 238 CA ASN A 14 3.983 -1.185 2.386 1.00 0.00 C ATOM 239 C ASN A 14 4.891 -2.121 1.601 1.00 0.00 C ATOM 240 O ASN A 14 5.727 -2.818 2.175 1.00 0.00 O ATOM 241 CB ASN A 14 3.047 -1.974 3.281 1.00 0.00 C ATOM 242 CG ASN A 14 2.671 -1.209 4.539 1.00 0.00 C ATOM 243 OD1 ASN A 14 3.315 -1.347 5.579 1.00 0.00 O ATOM 244 ND2 ASN A 14 1.633 -0.396 4.454 1.00 0.00 N ATOM 0 H ASN A 14 2.346 -0.787 1.147 1.00 0.00 H new ATOM 0 HA ASN A 14 4.625 -0.550 2.996 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.143 -2.224 2.727 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.521 -2.915 3.559 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.340 0.144 5.268 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.124 -0.309 3.574 1.00 0.00 H new ATOM 251 N LYS A 15 4.717 -2.134 0.287 1.00 0.00 N ATOM 252 CA LYS A 15 5.609 -2.873 -0.600 1.00 0.00 C ATOM 253 C LYS A 15 6.764 -1.973 -0.998 1.00 0.00 C ATOM 254 O LYS A 15 7.713 -2.386 -1.660 1.00 0.00 O ATOM 255 CB LYS A 15 4.866 -3.316 -1.856 1.00 0.00 C ATOM 256 CG LYS A 15 3.686 -4.231 -1.588 1.00 0.00 C ATOM 257 CD LYS A 15 4.120 -5.546 -0.961 1.00 0.00 C ATOM 258 CE LYS A 15 2.927 -6.433 -0.648 1.00 0.00 C ATOM 259 NZ LYS A 15 2.050 -5.838 0.391 1.00 0.00 N ATOM 0 H LYS A 15 3.964 -1.640 -0.191 1.00 0.00 H new ATOM 0 HA LYS A 15 5.977 -3.756 -0.078 1.00 0.00 H new ATOM 0 HB2 LYS A 15 4.513 -2.432 -2.387 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.565 -3.827 -2.518 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.980 -3.729 -0.927 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.161 -4.430 -2.522 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.795 -6.068 -1.639 1.00 0.00 H new ATOM 0 HD3 LYS A 15 4.678 -5.348 -0.046 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.350 -6.599 -1.558 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.279 -7.408 -0.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.258 -6.482 0.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.597 -5.687 1.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.680 -4.927 0.053 1.00 0.00 H new ATOM 273 N VAL A 16 6.645 -0.733 -0.582 1.00 0.00 N ATOM 274 CA VAL A 16 7.570 0.315 -0.949 1.00 0.00 C ATOM 275 C VAL A 16 8.607 0.510 0.146 1.00 0.00 C ATOM 276 O VAL A 16 8.256 0.738 1.305 1.00 0.00 O ATOM 277 CB VAL A 16 6.820 1.642 -1.163 1.00 0.00 C ATOM 278 CG1 VAL A 16 7.616 2.573 -2.064 1.00 0.00 C ATOM 279 CG2 VAL A 16 5.425 1.382 -1.715 1.00 0.00 C ATOM 0 H VAL A 16 5.892 -0.419 0.030 1.00 0.00 H new ATOM 0 HA VAL A 16 8.064 0.021 -1.875 1.00 0.00 H new ATOM 0 HB VAL A 16 6.708 2.139 -0.199 1.00 0.00 H new ATOM 0 HG11 VAL A 16 7.067 3.504 -2.201 1.00 0.00 H new ATOM 0 HG12 VAL A 16 8.582 2.786 -1.605 1.00 0.00 H new ATOM 0 HG13 VAL A 16 7.771 2.097 -3.032 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.909 2.331 -1.860 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.503 0.861 -2.669 1.00 0.00 H new ATOM 0 HG23 VAL A 16 4.864 0.768 -1.011 1.00 0.00 H new ATOM 289 N PRO A 17 9.893 0.408 -0.197 1.00 0.00 N ATOM 290 CA PRO A 17 10.969 0.646 0.758 1.00 0.00 C ATOM 291 C PRO A 17 11.070 2.123 1.119 1.00 0.00 C ATOM 292 O PRO A 17 11.331 2.971 0.261 1.00 0.00 O ATOM 293 CB PRO A 17 12.224 0.179 0.014 1.00 0.00 C ATOM 294 CG PRO A 17 11.876 0.275 -1.431 1.00 0.00 C ATOM 295 CD PRO A 17 10.392 0.042 -1.530 1.00 0.00 C ATOM 0 HA PRO A 17 10.815 0.123 1.702 1.00 0.00 H new ATOM 0 HB2 PRO A 17 13.082 0.806 0.255 1.00 0.00 H new ATOM 0 HB3 PRO A 17 12.488 -0.842 0.289 1.00 0.00 H new ATOM 0 HG2 PRO A 17 12.142 1.254 -1.830 1.00 0.00 H new ATOM 0 HG3 PRO A 17 12.425 -0.466 -2.012 1.00 0.00 H new ATOM 0 HD2 PRO A 17 9.941 0.657 -2.309 1.00 0.00 H new ATOM 0 HD3 PRO A 17 10.165 -0.996 -1.772 1.00 0.00 H new ATOM 303 N ILE A 18 10.856 2.425 2.389 1.00 0.00 N ATOM 304 CA ILE A 18 10.899 3.794 2.872 1.00 0.00 C ATOM 305 C ILE A 18 11.780 3.878 4.107 1.00 0.00 C ATOM 306 O ILE A 18 11.329 3.632 5.222 1.00 0.00 O ATOM 307 CB ILE A 18 9.485 4.325 3.208 1.00 0.00 C ATOM 308 CG1 ILE A 18 8.555 4.161 2.002 1.00 0.00 C ATOM 309 CG2 ILE A 18 9.553 5.786 3.642 1.00 0.00 C ATOM 310 CD1 ILE A 18 7.152 4.683 2.228 1.00 0.00 C ATOM 0 H ILE A 18 10.649 1.733 3.109 1.00 0.00 H new ATOM 0 HA ILE A 18 11.313 4.414 2.077 1.00 0.00 H new ATOM 0 HB ILE A 18 9.081 3.742 4.036 1.00 0.00 H new ATOM 0 HG12 ILE A 18 8.991 4.679 1.148 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.500 3.104 1.740 1.00 0.00 H new ATOM 0 HG21 ILE A 18 8.550 6.144 3.875 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.184 5.874 4.527 1.00 0.00 H new ATOM 0 HG23 ILE A 18 9.974 6.386 2.835 1.00 0.00 H new ATOM 0 HD11 ILE A 18 6.557 4.530 1.328 1.00 0.00 H new ATOM 0 HD12 ILE A 18 6.695 4.148 3.060 1.00 0.00 H new ATOM 0 HD13 ILE A 18 7.193 5.747 2.459 1.00 0.00 H new ATOM 322 N LYS A 19 13.044 4.213 3.902 1.00 0.00 N ATOM 323 CA LYS A 19 14.002 4.280 5.000 1.00 0.00 C ATOM 324 C LYS A 19 14.003 5.663 5.640 1.00 0.00 C ATOM 325 O LYS A 19 14.699 5.904 6.626 1.00 0.00 O ATOM 326 CB LYS A 19 15.407 3.919 4.511 1.00 0.00 C ATOM 327 CG LYS A 19 15.529 2.491 3.997 1.00 0.00 C ATOM 328 CD LYS A 19 15.111 1.480 5.056 1.00 0.00 C ATOM 329 CE LYS A 19 15.362 0.049 4.605 1.00 0.00 C ATOM 330 NZ LYS A 19 14.580 -0.307 3.392 1.00 0.00 N ATOM 0 H LYS A 19 13.432 4.443 2.987 1.00 0.00 H new ATOM 0 HA LYS A 19 13.699 3.555 5.755 1.00 0.00 H new ATOM 0 HB2 LYS A 19 15.693 4.607 3.716 1.00 0.00 H new ATOM 0 HB3 LYS A 19 16.114 4.063 5.328 1.00 0.00 H new ATOM 0 HG2 LYS A 19 14.908 2.368 3.110 1.00 0.00 H new ATOM 0 HG3 LYS A 19 16.558 2.299 3.695 1.00 0.00 H new ATOM 0 HD2 LYS A 19 15.660 1.672 5.978 1.00 0.00 H new ATOM 0 HD3 LYS A 19 14.053 1.609 5.283 1.00 0.00 H new ATOM 0 HE2 LYS A 19 16.424 -0.084 4.401 1.00 0.00 H new ATOM 0 HE3 LYS A 19 15.104 -0.635 5.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 14.705 -1.318 3.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 13.572 -0.110 3.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 14.915 0.257 2.585 1.00 0.00 H new ATOM 344 N ARG A 20 13.214 6.563 5.073 1.00 0.00 N ATOM 345 CA ARG A 20 13.100 7.919 5.588 1.00 0.00 C ATOM 346 C ARG A 20 11.996 7.983 6.640 1.00 0.00 C ATOM 347 O ARG A 20 11.055 7.191 6.593 1.00 0.00 O ATOM 348 CB ARG A 20 12.791 8.885 4.440 1.00 0.00 C ATOM 349 CG ARG A 20 13.839 8.871 3.341 1.00 0.00 C ATOM 350 CD ARG A 20 13.453 9.781 2.188 1.00 0.00 C ATOM 351 NE ARG A 20 14.416 9.706 1.091 1.00 0.00 N ATOM 352 CZ ARG A 20 14.381 10.480 0.007 1.00 0.00 C ATOM 353 NH1 ARG A 20 13.439 11.408 -0.122 1.00 0.00 N ATOM 354 NH2 ARG A 20 15.299 10.333 -0.940 1.00 0.00 N ATOM 0 H ARG A 20 12.640 6.377 4.251 1.00 0.00 H new ATOM 0 HA ARG A 20 14.044 8.208 6.050 1.00 0.00 H new ATOM 0 HB2 ARG A 20 11.822 8.630 4.011 1.00 0.00 H new ATOM 0 HB3 ARG A 20 12.707 9.896 4.839 1.00 0.00 H new ATOM 0 HG2 ARG A 20 14.799 9.187 3.749 1.00 0.00 H new ATOM 0 HG3 ARG A 20 13.968 7.853 2.974 1.00 0.00 H new ATOM 0 HD2 ARG A 20 12.464 9.505 1.823 1.00 0.00 H new ATOM 0 HD3 ARG A 20 13.386 10.809 2.543 1.00 0.00 H new ATOM 0 HE ARG A 20 15.164 9.016 1.160 1.00 0.00 H new ATOM 0 HH11 ARG A 20 12.739 11.530 0.610 1.00 0.00 H new ATOM 0 HH12 ARG A 20 13.415 11.999 -0.953 1.00 0.00 H new ATOM 0 HH21 ARG A 20 16.029 9.629 -0.837 1.00 0.00 H new ATOM 0 HH22 ARG A 20 15.274 10.924 -1.771 1.00 0.00 H new ATOM 368 N PRO A 21 12.078 8.930 7.598 1.00 0.00 N ATOM 369 CA PRO A 21 11.093 9.064 8.677 1.00 0.00 C ATOM 370 C PRO A 21 9.817 9.765 8.216 1.00 0.00 C ATOM 371 O PRO A 21 9.120 10.404 9.011 1.00 0.00 O ATOM 372 CB PRO A 21 11.814 9.919 9.736 1.00 0.00 C ATOM 373 CG PRO A 21 13.189 10.180 9.202 1.00 0.00 C ATOM 374 CD PRO A 21 13.127 9.949 7.720 1.00 0.00 C ATOM 0 HA PRO A 21 10.772 8.090 9.046 1.00 0.00 H new ATOM 0 HB2 PRO A 21 11.281 10.854 9.910 1.00 0.00 H new ATOM 0 HB3 PRO A 21 11.861 9.396 10.691 1.00 0.00 H new ATOM 0 HG2 PRO A 21 13.502 11.201 9.422 1.00 0.00 H new ATOM 0 HG3 PRO A 21 13.917 9.516 9.667 1.00 0.00 H new ATOM 0 HD2 PRO A 21 12.872 10.860 7.178 1.00 0.00 H new ATOM 0 HD3 PRO A 21 14.080 9.599 7.324 1.00 0.00 H new ATOM 382 N SER A 22 9.521 9.636 6.932 1.00 0.00 N ATOM 383 CA SER A 22 8.362 10.262 6.331 1.00 0.00 C ATOM 384 C SER A 22 8.143 9.680 4.939 1.00 0.00 C ATOM 385 O SER A 22 7.099 9.036 4.716 1.00 0.00 O ATOM 386 CB SER A 22 8.549 11.782 6.262 1.00 0.00 C ATOM 387 OG SER A 22 7.395 12.427 5.750 1.00 0.00 O ATOM 388 OXT SER A 22 9.042 9.834 4.086 1.00 0.00 O ATOM 0 H SER A 22 10.083 9.091 6.278 1.00 0.00 H new ATOM 0 HA SER A 22 7.483 10.062 6.944 1.00 0.00 H new ATOM 0 HB2 SER A 22 8.771 12.167 7.257 1.00 0.00 H new ATOM 0 HB3 SER A 22 9.407 12.015 5.631 1.00 0.00 H new ATOM 0 HG SER A 22 7.547 13.395 5.721 1.00 0.00 H new TER 394 SER A 22