USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=7 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 Set 1.1: A 13 THR OG1 : rot -87:sc= 1.26 USER MOD Set 1.2: A 14 ASN :FLIP amide:sc= -0.0315 F(o=-0.11,f=1.2) USER MOD Single : A 1 LEU N :NH3+ 142:sc= 0 (180deg=-0.336) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 132:sc= 0.145 (180deg=-0.365) USER MOD Single : A 19 LYS NZ :NH3+ -172:sc=-0.00343 (180deg=-0.0881) USER MOD Single : A 22 SER OG : rot 180:sc= -0.0114 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -13.764 8.553 1.795 1.00 0.00 N ATOM 2 CA LEU A 1 -14.345 7.499 2.662 1.00 0.00 C ATOM 3 C LEU A 1 -14.657 6.238 1.863 1.00 0.00 C ATOM 4 O LEU A 1 -15.794 6.020 1.437 1.00 0.00 O ATOM 5 CB LEU A 1 -15.624 8.003 3.346 1.00 0.00 C ATOM 6 CG LEU A 1 -15.443 8.581 4.754 1.00 0.00 C ATOM 7 CD1 LEU A 1 -14.544 9.808 4.736 1.00 0.00 C ATOM 8 CD2 LEU A 1 -16.794 8.921 5.361 1.00 0.00 C ATOM 0 H1 LEU A 1 -14.130 9.482 2.086 1.00 0.00 H new ATOM 0 H2 LEU A 1 -12.728 8.545 1.885 1.00 0.00 H new ATOM 0 H3 LEU A 1 -14.026 8.372 0.805 1.00 0.00 H new ATOM 0 HA LEU A 1 -13.604 7.256 3.423 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -16.074 8.769 2.714 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -16.334 7.178 3.401 1.00 0.00 H new ATOM 0 HG LEU A 1 -14.960 7.823 5.370 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -14.435 10.194 5.749 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -13.564 9.535 4.345 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -14.988 10.575 4.101 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -16.651 9.331 6.361 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -17.299 9.658 4.736 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -17.403 8.019 5.422 1.00 0.00 H new ATOM 22 N ARG A 2 -13.642 5.410 1.663 1.00 0.00 N ATOM 23 CA ARG A 2 -13.809 4.144 0.969 1.00 0.00 C ATOM 24 C ARG A 2 -12.787 3.148 1.481 1.00 0.00 C ATOM 25 O ARG A 2 -11.581 3.383 1.389 1.00 0.00 O ATOM 26 CB ARG A 2 -13.625 4.318 -0.534 1.00 0.00 C ATOM 27 CG ARG A 2 -14.020 3.091 -1.345 1.00 0.00 C ATOM 28 CD ARG A 2 -15.504 2.775 -1.206 1.00 0.00 C ATOM 29 NE ARG A 2 -16.346 3.899 -1.609 1.00 0.00 N ATOM 30 CZ ARG A 2 -17.626 4.039 -1.257 1.00 0.00 C ATOM 31 NH1 ARG A 2 -18.224 3.115 -0.512 1.00 0.00 N ATOM 32 NH2 ARG A 2 -18.307 5.105 -1.658 1.00 0.00 N ATOM 0 H ARG A 2 -12.688 5.595 1.974 1.00 0.00 H new ATOM 0 HA ARG A 2 -14.819 3.780 1.159 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -14.218 5.169 -0.868 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -12.581 4.557 -0.738 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -13.780 3.257 -2.395 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -13.433 2.233 -1.016 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -15.747 1.904 -1.815 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -15.723 2.512 -0.171 1.00 0.00 H new ATOM 0 HE ARG A 2 -15.930 4.622 -2.196 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -17.705 2.292 -0.205 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -19.202 3.228 -0.247 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -17.852 5.814 -2.233 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -19.285 5.215 -1.391 1.00 0.00 H new ATOM 46 N LEU A 3 -13.270 2.034 2.006 1.00 0.00 N ATOM 47 CA LEU A 3 -12.392 1.041 2.599 1.00 0.00 C ATOM 48 C LEU A 3 -11.444 0.433 1.587 1.00 0.00 C ATOM 49 O LEU A 3 -10.337 0.029 1.938 1.00 0.00 O ATOM 50 CB LEU A 3 -13.185 -0.063 3.298 1.00 0.00 C ATOM 51 CG LEU A 3 -14.415 -0.592 2.556 1.00 0.00 C ATOM 52 CD1 LEU A 3 -14.031 -1.632 1.518 1.00 0.00 C ATOM 53 CD2 LEU A 3 -15.397 -1.176 3.547 1.00 0.00 C ATOM 0 H LEU A 3 -14.261 1.796 2.033 1.00 0.00 H new ATOM 0 HA LEU A 3 -11.795 1.569 3.343 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -12.513 -0.900 3.485 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -13.507 0.311 4.270 1.00 0.00 H new ATOM 0 HG LEU A 3 -14.883 0.241 2.032 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -14.927 -1.987 1.010 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -13.353 -1.186 0.790 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -13.536 -2.470 2.009 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -16.271 -1.551 3.015 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -14.923 -1.994 4.089 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -15.705 -0.404 4.252 1.00 0.00 H new ATOM 65 N ILE A 4 -11.873 0.363 0.340 1.00 0.00 N ATOM 66 CA ILE A 4 -11.033 -0.189 -0.702 1.00 0.00 C ATOM 67 C ILE A 4 -9.737 0.609 -0.815 1.00 0.00 C ATOM 68 O ILE A 4 -8.652 0.039 -0.873 1.00 0.00 O ATOM 69 CB ILE A 4 -11.755 -0.224 -2.067 1.00 0.00 C ATOM 70 CG1 ILE A 4 -12.954 -1.173 -2.008 1.00 0.00 C ATOM 71 CG2 ILE A 4 -10.798 -0.639 -3.179 1.00 0.00 C ATOM 72 CD1 ILE A 4 -12.584 -2.612 -1.702 1.00 0.00 C ATOM 0 H ILE A 4 -12.791 0.679 0.028 1.00 0.00 H new ATOM 0 HA ILE A 4 -10.801 -1.217 -0.424 1.00 0.00 H new ATOM 0 HB ILE A 4 -12.115 0.780 -2.290 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -13.649 -0.817 -1.248 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -13.480 -1.138 -2.962 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -11.331 -0.656 -4.130 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -9.976 0.074 -3.236 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -10.403 -1.632 -2.967 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -13.487 -3.222 -1.677 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -11.913 -2.987 -2.475 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.086 -2.662 -0.734 1.00 0.00 H new ATOM 84 N HIS A 5 -9.858 1.932 -0.794 1.00 0.00 N ATOM 85 CA HIS A 5 -8.689 2.805 -0.866 1.00 0.00 C ATOM 86 C HIS A 5 -7.851 2.673 0.398 1.00 0.00 C ATOM 87 O HIS A 5 -6.625 2.788 0.358 1.00 0.00 O ATOM 88 CB HIS A 5 -9.100 4.270 -1.055 1.00 0.00 C ATOM 89 CG HIS A 5 -9.645 4.591 -2.413 1.00 0.00 C ATOM 90 ND1 HIS A 5 -9.125 5.583 -3.213 1.00 0.00 N ATOM 91 CD2 HIS A 5 -10.692 4.071 -3.096 1.00 0.00 C ATOM 92 CE1 HIS A 5 -9.829 5.660 -4.324 1.00 0.00 C ATOM 93 NE2 HIS A 5 -10.785 4.754 -4.280 1.00 0.00 N ATOM 0 H HIS A 5 -10.750 2.423 -0.728 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.099 2.496 -1.728 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -9.851 4.523 -0.307 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.234 4.905 -0.865 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -11.335 3.267 -2.768 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -9.652 6.350 -5.135 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.480 4.588 -5.008 1.00 0.00 H new ATOM 102 N ALA A 6 -8.521 2.406 1.514 1.00 0.00 N ATOM 103 CA ALA A 6 -7.860 2.322 2.806 1.00 0.00 C ATOM 104 C ALA A 6 -7.003 1.066 2.915 1.00 0.00 C ATOM 105 O ALA A 6 -5.887 1.116 3.426 1.00 0.00 O ATOM 106 CB ALA A 6 -8.886 2.359 3.930 1.00 0.00 C ATOM 0 H ALA A 6 -9.527 2.244 1.547 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.201 3.185 2.898 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -8.375 2.295 4.891 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.448 3.291 3.879 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.570 1.517 3.826 1.00 0.00 H new ATOM 112 N VAL A 7 -7.518 -0.060 2.435 1.00 0.00 N ATOM 113 CA VAL A 7 -6.794 -1.320 2.547 1.00 0.00 C ATOM 114 C VAL A 7 -5.858 -1.551 1.355 1.00 0.00 C ATOM 115 O VAL A 7 -4.741 -2.027 1.535 1.00 0.00 O ATOM 116 CB VAL A 7 -7.754 -2.522 2.719 1.00 0.00 C ATOM 117 CG1 VAL A 7 -8.709 -2.630 1.547 1.00 0.00 C ATOM 118 CG2 VAL A 7 -6.974 -3.819 2.898 1.00 0.00 C ATOM 0 H VAL A 7 -8.423 -0.127 1.970 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.182 -1.244 3.446 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.343 -2.351 3.620 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.371 -3.483 1.695 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.302 -1.718 1.476 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -8.141 -2.767 0.627 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.670 -4.649 3.017 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.350 -3.992 2.021 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.343 -3.745 3.784 1.00 0.00 H new ATOM 128 N ARG A 8 -6.299 -1.204 0.146 1.00 0.00 N ATOM 129 CA ARG A 8 -5.469 -1.390 -1.044 1.00 0.00 C ATOM 130 C ARG A 8 -4.221 -0.530 -0.965 1.00 0.00 C ATOM 131 O ARG A 8 -3.103 -1.047 -0.962 1.00 0.00 O ATOM 132 CB ARG A 8 -6.243 -1.064 -2.324 1.00 0.00 C ATOM 133 CG ARG A 8 -6.971 -2.249 -2.941 1.00 0.00 C ATOM 134 CD ARG A 8 -7.991 -2.852 -1.992 1.00 0.00 C ATOM 135 NE ARG A 8 -8.832 -3.848 -2.651 1.00 0.00 N ATOM 136 CZ ARG A 8 -9.403 -4.878 -2.025 1.00 0.00 C ATOM 137 NH1 ARG A 8 -9.182 -5.088 -0.733 1.00 0.00 N ATOM 138 NH2 ARG A 8 -10.185 -5.711 -2.696 1.00 0.00 N ATOM 0 H ARG A 8 -7.217 -0.797 -0.035 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.179 -2.440 -1.078 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.970 -0.282 -2.105 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.549 -0.657 -3.059 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.472 -1.930 -3.855 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.246 -3.012 -3.224 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.474 -3.314 -1.151 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.619 -2.060 -1.584 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.993 -3.750 -3.653 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.571 -4.459 -0.211 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.623 -5.878 -0.262 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -10.351 -5.565 -3.692 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.621 -6.499 -2.217 1.00 0.00 H new ATOM 152 N GLY A 9 -4.423 0.780 -0.879 1.00 0.00 N ATOM 153 CA GLY A 9 -3.312 1.707 -0.767 1.00 0.00 C ATOM 154 C GLY A 9 -2.407 1.370 0.397 1.00 0.00 C ATOM 155 O GLY A 9 -1.205 1.634 0.357 1.00 0.00 O ATOM 0 H GLY A 9 -5.344 1.219 -0.885 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.734 1.693 -1.691 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.696 2.720 -0.646 1.00 0.00 H new ATOM 159 N TYR A 10 -2.994 0.771 1.426 1.00 0.00 N ATOM 160 CA TYR A 10 -2.256 0.319 2.593 1.00 0.00 C ATOM 161 C TYR A 10 -1.136 -0.643 2.197 1.00 0.00 C ATOM 162 O TYR A 10 0.038 -0.296 2.290 1.00 0.00 O ATOM 163 CB TYR A 10 -3.222 -0.338 3.589 1.00 0.00 C ATOM 164 CG TYR A 10 -2.555 -1.141 4.682 1.00 0.00 C ATOM 165 CD1 TYR A 10 -2.741 -2.516 4.756 1.00 0.00 C ATOM 166 CD2 TYR A 10 -1.743 -0.533 5.629 1.00 0.00 C ATOM 167 CE1 TYR A 10 -2.132 -3.263 5.746 1.00 0.00 C ATOM 168 CE2 TYR A 10 -1.134 -1.273 6.623 1.00 0.00 C ATOM 169 CZ TYR A 10 -1.330 -2.636 6.678 1.00 0.00 C ATOM 170 OH TYR A 10 -0.715 -3.377 7.662 1.00 0.00 O ATOM 0 H TYR A 10 -3.996 0.586 1.472 1.00 0.00 H new ATOM 0 HA TYR A 10 -1.789 1.180 3.070 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.832 0.440 4.049 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.900 -0.991 3.039 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.371 -3.008 4.029 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.585 0.535 5.588 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.283 -4.332 5.790 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.507 -0.786 7.354 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.186 -2.784 8.235 1.00 0.00 H new ATOM 180 N TRP A 11 -1.489 -1.831 1.716 1.00 0.00 N ATOM 181 CA TRP A 11 -0.479 -2.847 1.443 1.00 0.00 C ATOM 182 C TRP A 11 0.401 -2.449 0.262 1.00 0.00 C ATOM 183 O TRP A 11 1.567 -2.836 0.189 1.00 0.00 O ATOM 184 CB TRP A 11 -1.108 -4.232 1.227 1.00 0.00 C ATOM 185 CG TRP A 11 -2.010 -4.367 0.033 1.00 0.00 C ATOM 186 CD1 TRP A 11 -3.355 -4.151 -0.002 1.00 0.00 C ATOM 187 CD2 TRP A 11 -1.641 -4.800 -1.282 1.00 0.00 C ATOM 188 NE1 TRP A 11 -3.842 -4.406 -1.260 1.00 0.00 N ATOM 189 CE2 TRP A 11 -2.810 -4.806 -2.063 1.00 0.00 C ATOM 190 CE3 TRP A 11 -0.434 -5.173 -1.875 1.00 0.00 C ATOM 191 CZ2 TRP A 11 -2.808 -5.177 -3.406 1.00 0.00 C ATOM 192 CZ3 TRP A 11 -0.432 -5.542 -3.207 1.00 0.00 C ATOM 193 CH2 TRP A 11 -1.612 -5.541 -3.961 1.00 0.00 C ATOM 0 H TRP A 11 -2.448 -2.111 1.510 1.00 0.00 H new ATOM 0 HA TRP A 11 0.158 -2.915 2.325 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.305 -4.963 1.135 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -1.677 -4.494 2.119 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -3.951 -3.826 0.838 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.816 -4.312 -1.549 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.482 -5.173 -1.303 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -3.718 -5.177 -3.988 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.496 -5.836 -3.675 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -1.577 -5.833 -5.000 1.00 0.00 H new ATOM 204 N LEU A 12 -0.150 -1.658 -0.643 1.00 0.00 N ATOM 205 CA LEU A 12 0.597 -1.166 -1.789 1.00 0.00 C ATOM 206 C LEU A 12 1.765 -0.284 -1.355 1.00 0.00 C ATOM 207 O LEU A 12 2.899 -0.491 -1.785 1.00 0.00 O ATOM 208 CB LEU A 12 -0.335 -0.392 -2.718 1.00 0.00 C ATOM 209 CG LEU A 12 -1.395 -1.244 -3.416 1.00 0.00 C ATOM 210 CD1 LEU A 12 -2.401 -0.361 -4.142 1.00 0.00 C ATOM 211 CD2 LEU A 12 -0.737 -2.203 -4.392 1.00 0.00 C ATOM 0 H LEU A 12 -1.119 -1.341 -0.606 1.00 0.00 H new ATOM 0 HA LEU A 12 1.009 -2.023 -2.322 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.836 0.386 -2.142 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.265 0.110 -3.477 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.927 -1.821 -2.659 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.147 -0.987 -4.632 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.893 0.296 -3.425 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.884 0.241 -4.890 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.502 -2.804 -4.883 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.184 -1.637 -5.142 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.052 -2.857 -3.853 1.00 0.00 H new ATOM 223 N THR A 13 1.490 0.680 -0.483 1.00 0.00 N ATOM 224 CA THR A 13 2.510 1.625 -0.037 1.00 0.00 C ATOM 225 C THR A 13 3.431 1.001 1.007 1.00 0.00 C ATOM 226 O THR A 13 4.456 1.575 1.374 1.00 0.00 O ATOM 227 CB THR A 13 1.880 2.904 0.549 1.00 0.00 C ATOM 228 OG1 THR A 13 0.949 2.564 1.584 1.00 0.00 O ATOM 229 CG2 THR A 13 1.172 3.703 -0.535 1.00 0.00 C ATOM 0 H THR A 13 0.569 0.828 -0.070 1.00 0.00 H new ATOM 0 HA THR A 13 3.095 1.888 -0.918 1.00 0.00 H new ATOM 0 HB THR A 13 2.678 3.517 0.968 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.068 2.397 1.189 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.735 4.601 -0.098 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.889 3.986 -1.305 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.384 3.095 -0.979 1.00 0.00 H new ATOM 237 N ASN A 14 3.060 -0.179 1.477 1.00 0.00 N ATOM 238 CA ASN A 14 3.817 -0.867 2.518 1.00 0.00 C ATOM 239 C ASN A 14 4.900 -1.756 1.934 1.00 0.00 C ATOM 240 O ASN A 14 5.947 -1.944 2.551 1.00 0.00 O ATOM 241 CB ASN A 14 2.879 -1.697 3.376 1.00 0.00 C ATOM 242 CG ASN A 14 2.207 -0.885 4.471 1.00 0.00 C ATOM 243 OD1 ASN A 14 1.987 0.396 4.216 1.00 0.00 O flip ATOM 244 ND2 ASN A 14 1.888 -1.406 5.540 1.00 0.00 N flip ATOM 0 H ASN A 14 2.235 -0.685 1.154 1.00 0.00 H new ATOM 0 HA ASN A 14 4.303 -0.107 3.130 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.114 -2.145 2.741 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.438 -2.516 3.829 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.074 -2.396 5.700 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.438 -0.848 6.265 1.00 0.00 H new ATOM 251 N LYS A 15 4.644 -2.318 0.754 1.00 0.00 N ATOM 252 CA LYS A 15 5.650 -3.126 0.062 1.00 0.00 C ATOM 253 C LYS A 15 6.860 -2.263 -0.247 1.00 0.00 C ATOM 254 O LYS A 15 7.999 -2.732 -0.291 1.00 0.00 O ATOM 255 CB LYS A 15 5.086 -3.698 -1.238 1.00 0.00 C ATOM 256 CG LYS A 15 3.809 -4.494 -1.056 1.00 0.00 C ATOM 257 CD LYS A 15 4.006 -5.660 -0.101 1.00 0.00 C ATOM 258 CE LYS A 15 2.749 -6.505 0.013 1.00 0.00 C ATOM 259 NZ LYS A 15 2.363 -7.101 -1.294 1.00 0.00 N ATOM 0 H LYS A 15 3.756 -2.231 0.259 1.00 0.00 H new ATOM 0 HA LYS A 15 5.938 -3.955 0.708 1.00 0.00 H new ATOM 0 HB2 LYS A 15 4.896 -2.879 -1.932 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.839 -4.338 -1.699 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.024 -3.841 -0.676 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.472 -4.868 -2.023 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.832 -6.280 -0.448 1.00 0.00 H new ATOM 0 HD3 LYS A 15 4.282 -5.283 0.883 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.910 -7.300 0.741 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.931 -5.890 0.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.164 -8.114 -1.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.513 -6.623 -1.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.142 -6.983 -1.973 1.00 0.00 H new ATOM 273 N VAL A 16 6.575 -0.992 -0.453 1.00 0.00 N ATOM 274 CA VAL A 16 7.584 0.020 -0.698 1.00 0.00 C ATOM 275 C VAL A 16 8.508 0.118 0.511 1.00 0.00 C ATOM 276 O VAL A 16 8.033 0.197 1.644 1.00 0.00 O ATOM 277 CB VAL A 16 6.914 1.387 -0.939 1.00 0.00 C ATOM 278 CG1 VAL A 16 7.837 2.324 -1.702 1.00 0.00 C ATOM 279 CG2 VAL A 16 5.583 1.206 -1.660 1.00 0.00 C ATOM 0 H VAL A 16 5.622 -0.628 -0.455 1.00 0.00 H new ATOM 0 HA VAL A 16 8.159 -0.258 -1.581 1.00 0.00 H new ATOM 0 HB VAL A 16 6.715 1.847 0.029 1.00 0.00 H new ATOM 0 HG11 VAL A 16 7.337 3.280 -1.857 1.00 0.00 H new ATOM 0 HG12 VAL A 16 8.751 2.481 -1.129 1.00 0.00 H new ATOM 0 HG13 VAL A 16 8.085 1.883 -2.668 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.122 2.180 -1.823 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.753 0.720 -2.621 1.00 0.00 H new ATOM 0 HG23 VAL A 16 4.921 0.589 -1.053 1.00 0.00 H new ATOM 289 N PRO A 17 9.833 0.090 0.300 1.00 0.00 N ATOM 290 CA PRO A 17 10.798 0.160 1.395 1.00 0.00 C ATOM 291 C PRO A 17 10.663 1.447 2.193 1.00 0.00 C ATOM 292 O PRO A 17 10.832 2.547 1.664 1.00 0.00 O ATOM 293 CB PRO A 17 12.159 0.117 0.709 1.00 0.00 C ATOM 294 CG PRO A 17 11.900 -0.397 -0.668 1.00 0.00 C ATOM 295 CD PRO A 17 10.490 -0.007 -1.011 1.00 0.00 C ATOM 0 HA PRO A 17 10.647 -0.652 2.106 1.00 0.00 H new ATOM 0 HB2 PRO A 17 12.614 1.107 0.678 1.00 0.00 H new ATOM 0 HB3 PRO A 17 12.848 -0.534 1.247 1.00 0.00 H new ATOM 0 HG2 PRO A 17 12.605 0.031 -1.381 1.00 0.00 H new ATOM 0 HG3 PRO A 17 12.024 -1.479 -0.708 1.00 0.00 H new ATOM 0 HD2 PRO A 17 10.455 0.941 -1.549 1.00 0.00 H new ATOM 0 HD3 PRO A 17 10.011 -0.752 -1.646 1.00 0.00 H new ATOM 303 N ILE A 18 10.368 1.295 3.466 1.00 0.00 N ATOM 304 CA ILE A 18 10.197 2.427 4.356 1.00 0.00 C ATOM 305 C ILE A 18 11.338 2.454 5.363 1.00 0.00 C ATOM 306 O ILE A 18 11.265 1.861 6.444 1.00 0.00 O ATOM 307 CB ILE A 18 8.832 2.385 5.085 1.00 0.00 C ATOM 308 CG1 ILE A 18 7.692 2.302 4.062 1.00 0.00 C ATOM 309 CG2 ILE A 18 8.660 3.615 5.967 1.00 0.00 C ATOM 310 CD1 ILE A 18 6.310 2.240 4.677 1.00 0.00 C ATOM 0 H ILE A 18 10.240 0.387 3.914 1.00 0.00 H new ATOM 0 HA ILE A 18 10.213 3.338 3.758 1.00 0.00 H new ATOM 0 HB ILE A 18 8.803 1.499 5.719 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.746 3.169 3.403 1.00 0.00 H new ATOM 0 HG13 ILE A 18 7.841 1.419 3.440 1.00 0.00 H new ATOM 0 HG21 ILE A 18 7.695 3.569 6.472 1.00 0.00 H new ATOM 0 HG22 ILE A 18 9.457 3.644 6.710 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.705 4.513 5.351 1.00 0.00 H new ATOM 0 HD11 ILE A 18 5.562 2.183 3.886 1.00 0.00 H new ATOM 0 HD12 ILE A 18 6.234 1.358 5.313 1.00 0.00 H new ATOM 0 HD13 ILE A 18 6.138 3.134 5.276 1.00 0.00 H new ATOM 322 N LYS A 19 12.412 3.118 4.973 1.00 0.00 N ATOM 323 CA LYS A 19 13.613 3.200 5.787 1.00 0.00 C ATOM 324 C LYS A 19 13.514 4.376 6.748 1.00 0.00 C ATOM 325 O LYS A 19 14.165 4.405 7.792 1.00 0.00 O ATOM 326 CB LYS A 19 14.839 3.350 4.884 1.00 0.00 C ATOM 327 CG LYS A 19 14.937 2.262 3.829 1.00 0.00 C ATOM 328 CD LYS A 19 16.089 2.506 2.868 1.00 0.00 C ATOM 329 CE LYS A 19 16.094 1.488 1.738 1.00 0.00 C ATOM 330 NZ LYS A 19 16.294 0.102 2.240 1.00 0.00 N ATOM 0 H LYS A 19 12.477 3.615 4.085 1.00 0.00 H new ATOM 0 HA LYS A 19 13.714 2.285 6.370 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.804 4.322 4.393 1.00 0.00 H new ATOM 0 HB3 LYS A 19 15.739 3.335 5.498 1.00 0.00 H new ATOM 0 HG2 LYS A 19 15.069 1.296 4.315 1.00 0.00 H new ATOM 0 HG3 LYS A 19 14.002 2.213 3.270 1.00 0.00 H new ATOM 0 HD2 LYS A 19 16.013 3.511 2.454 1.00 0.00 H new ATOM 0 HD3 LYS A 19 17.034 2.455 3.410 1.00 0.00 H new ATOM 0 HE2 LYS A 19 15.151 1.545 1.194 1.00 0.00 H new ATOM 0 HE3 LYS A 19 16.885 1.735 1.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 16.427 -0.543 1.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 17.136 0.072 2.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 15.460 -0.193 2.786 1.00 0.00 H new ATOM 344 N ARG A 20 12.687 5.341 6.386 1.00 0.00 N ATOM 345 CA ARG A 20 12.468 6.513 7.214 1.00 0.00 C ATOM 346 C ARG A 20 11.360 6.223 8.223 1.00 0.00 C ATOM 347 O ARG A 20 10.491 5.391 7.970 1.00 0.00 O ATOM 348 CB ARG A 20 12.096 7.706 6.333 1.00 0.00 C ATOM 349 CG ARG A 20 13.110 7.983 5.235 1.00 0.00 C ATOM 350 CD ARG A 20 12.646 9.092 4.310 1.00 0.00 C ATOM 351 NE ARG A 20 13.576 9.298 3.199 1.00 0.00 N ATOM 352 CZ ARG A 20 13.315 10.064 2.141 1.00 0.00 C ATOM 353 NH1 ARG A 20 12.155 10.699 2.046 1.00 0.00 N ATOM 354 NH2 ARG A 20 14.215 10.191 1.176 1.00 0.00 N ATOM 0 H ARG A 20 12.153 5.335 5.517 1.00 0.00 H new ATOM 0 HA ARG A 20 13.382 6.755 7.756 1.00 0.00 H new ATOM 0 HB2 ARG A 20 11.121 7.524 5.880 1.00 0.00 H new ATOM 0 HB3 ARG A 20 11.997 8.593 6.958 1.00 0.00 H new ATOM 0 HG2 ARG A 20 14.065 8.258 5.683 1.00 0.00 H new ATOM 0 HG3 ARG A 20 13.279 7.074 4.658 1.00 0.00 H new ATOM 0 HD2 ARG A 20 11.659 8.848 3.917 1.00 0.00 H new ATOM 0 HD3 ARG A 20 12.544 10.018 4.875 1.00 0.00 H new ATOM 0 HE ARG A 20 14.479 8.826 3.237 1.00 0.00 H new ATOM 0 HH11 ARG A 20 11.458 10.602 2.785 1.00 0.00 H new ATOM 0 HH12 ARG A 20 11.959 11.285 1.234 1.00 0.00 H new ATOM 0 HH21 ARG A 20 15.108 9.702 1.244 1.00 0.00 H new ATOM 0 HH22 ARG A 20 14.015 10.778 0.366 1.00 0.00 H new ATOM 368 N PRO A 21 11.384 6.892 9.381 1.00 0.00 N ATOM 369 CA PRO A 21 10.416 6.645 10.448 1.00 0.00 C ATOM 370 C PRO A 21 9.040 7.219 10.126 1.00 0.00 C ATOM 371 O PRO A 21 8.865 8.435 10.037 1.00 0.00 O ATOM 372 CB PRO A 21 11.032 7.345 11.659 1.00 0.00 C ATOM 373 CG PRO A 21 11.905 8.414 11.095 1.00 0.00 C ATOM 374 CD PRO A 21 12.352 7.944 9.735 1.00 0.00 C ATOM 0 HA PRO A 21 10.243 5.580 10.606 1.00 0.00 H new ATOM 0 HB2 PRO A 21 10.261 7.767 12.304 1.00 0.00 H new ATOM 0 HB3 PRO A 21 11.608 6.646 12.266 1.00 0.00 H new ATOM 0 HG2 PRO A 21 11.361 9.356 11.018 1.00 0.00 H new ATOM 0 HG3 PRO A 21 12.763 8.593 11.743 1.00 0.00 H new ATOM 0 HD2 PRO A 21 12.340 8.757 9.009 1.00 0.00 H new ATOM 0 HD3 PRO A 21 13.370 7.556 9.762 1.00 0.00 H new ATOM 382 N SER A 22 8.070 6.339 9.923 1.00 0.00 N ATOM 383 CA SER A 22 6.710 6.754 9.615 1.00 0.00 C ATOM 384 C SER A 22 5.710 5.745 10.169 1.00 0.00 C ATOM 385 O SER A 22 5.167 5.987 11.267 1.00 0.00 O ATOM 386 CB SER A 22 6.529 6.904 8.103 1.00 0.00 C ATOM 387 OG SER A 22 7.463 7.831 7.571 1.00 0.00 O ATOM 388 OXT SER A 22 5.484 4.706 9.514 1.00 0.00 O ATOM 0 H SER A 22 8.201 5.328 9.966 1.00 0.00 H new ATOM 0 HA SER A 22 6.527 7.720 10.085 1.00 0.00 H new ATOM 0 HB2 SER A 22 6.656 5.935 7.620 1.00 0.00 H new ATOM 0 HB3 SER A 22 5.515 7.238 7.885 1.00 0.00 H new ATOM 0 HG SER A 22 7.330 7.910 6.603 1.00 0.00 H new TER 394 SER A 22