USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 194 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 SER N :NH3+ -167:sc= -0.0172 (180deg=-0.235) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -53:sc= 0.355! USER MOD Single : A 8 SER OG : rot 180:sc= -0.517 USER MOD Single : A 9 SER OG : rot 80:sc= -0.209! USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.565 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.31 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 159:sc=-0.000728 (180deg=-0.209) USER MOD Single : A 19 LYS NZ :NH3+ -160:sc=-0.00872 (180deg=-0.243) USER MOD Single : A 20 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0143) USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 1 3.645 -17.201 -8.129 1.00 0.00 N ATOM 8 CA SER A 1 3.932 -16.215 -7.093 1.00 0.00 C ATOM 9 C SER A 1 5.202 -16.589 -6.337 1.00 0.00 C ATOM 10 O SER A 1 5.951 -15.719 -5.894 1.00 0.00 O ATOM 11 CB SER A 1 2.759 -16.128 -6.116 1.00 0.00 C ATOM 12 OG SER A 1 1.654 -15.509 -6.761 1.00 0.00 O ATOM 0 H1 SER A 1 2.917 -16.828 -8.772 1.00 0.00 H new ATOM 0 H2 SER A 1 4.512 -17.402 -8.667 1.00 0.00 H new ATOM 0 H3 SER A 1 3.301 -18.078 -7.688 1.00 0.00 H new ATOM 0 HA SER A 1 4.079 -15.246 -7.569 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.482 -17.125 -5.773 1.00 0.00 H new ATOM 0 HB3 SER A 1 3.047 -15.556 -5.234 1.00 0.00 H new ATOM 0 HG SER A 1 0.900 -15.454 -6.137 1.00 0.00 H new ATOM 18 N ASP A 2 5.436 -17.888 -6.191 1.00 0.00 N ATOM 19 CA ASP A 2 6.617 -18.369 -5.484 1.00 0.00 C ATOM 20 C ASP A 2 7.892 -17.860 -6.152 1.00 0.00 C ATOM 21 O ASP A 2 8.871 -17.540 -5.479 1.00 0.00 O ATOM 22 CB ASP A 2 6.626 -19.900 -5.469 1.00 0.00 C ATOM 23 CG ASP A 2 7.613 -20.406 -4.423 1.00 0.00 C ATOM 24 OD1 ASP A 2 7.933 -19.648 -3.524 1.00 0.00 O ATOM 25 OD2 ASP A 2 8.033 -21.546 -4.537 1.00 0.00 O ATOM 0 H ASP A 2 4.827 -18.623 -6.550 1.00 0.00 H new ATOM 0 HA ASP A 2 6.582 -17.992 -4.462 1.00 0.00 H new ATOM 0 HB2 ASP A 2 5.627 -20.275 -5.249 1.00 0.00 H new ATOM 0 HB3 ASP A 2 6.900 -20.280 -6.453 1.00 0.00 H new ATOM 30 N ALA A 3 7.873 -17.794 -7.478 1.00 0.00 N ATOM 31 CA ALA A 3 9.034 -17.328 -8.232 1.00 0.00 C ATOM 32 C ALA A 3 9.411 -15.903 -7.833 1.00 0.00 C ATOM 33 O ALA A 3 10.563 -15.493 -7.976 1.00 0.00 O ATOM 34 CB ALA A 3 8.734 -17.378 -9.731 1.00 0.00 C ATOM 0 H ALA A 3 7.072 -18.055 -8.052 1.00 0.00 H new ATOM 0 HA ALA A 3 9.874 -17.984 -8.003 1.00 0.00 H new ATOM 0 HB1 ALA A 3 9.604 -17.029 -10.288 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.504 -18.403 -10.022 1.00 0.00 H new ATOM 0 HB3 ALA A 3 7.880 -16.737 -9.953 1.00 0.00 H new ATOM 40 N ALA A 4 8.435 -15.150 -7.339 1.00 0.00 N ATOM 41 CA ALA A 4 8.677 -13.771 -6.931 1.00 0.00 C ATOM 42 C ALA A 4 9.883 -13.681 -6.000 1.00 0.00 C ATOM 43 O ALA A 4 10.414 -12.596 -5.760 1.00 0.00 O ATOM 44 CB ALA A 4 7.442 -13.210 -6.225 1.00 0.00 C ATOM 0 H ALA A 4 7.474 -15.468 -7.212 1.00 0.00 H new ATOM 0 HA ALA A 4 8.884 -13.184 -7.826 1.00 0.00 H new ATOM 0 HB1 ALA A 4 7.632 -12.180 -5.924 1.00 0.00 H new ATOM 0 HB2 ALA A 4 6.590 -13.238 -6.904 1.00 0.00 H new ATOM 0 HB3 ALA A 4 7.223 -13.811 -5.343 1.00 0.00 H new ATOM 50 N VAL A 5 10.311 -14.825 -5.478 1.00 0.00 N ATOM 51 CA VAL A 5 11.453 -14.857 -4.575 1.00 0.00 C ATOM 52 C VAL A 5 12.692 -14.309 -5.267 1.00 0.00 C ATOM 53 O VAL A 5 13.480 -13.582 -4.661 1.00 0.00 O ATOM 54 CB VAL A 5 11.718 -16.290 -4.110 1.00 0.00 C ATOM 55 CG1 VAL A 5 10.570 -16.759 -3.214 1.00 0.00 C ATOM 56 CG2 VAL A 5 11.820 -17.209 -5.329 1.00 0.00 C ATOM 0 H VAL A 5 9.888 -15.735 -5.663 1.00 0.00 H new ATOM 0 HA VAL A 5 11.225 -14.235 -3.710 1.00 0.00 H new ATOM 0 HB VAL A 5 12.652 -16.322 -3.549 1.00 0.00 H new ATOM 0 HG11 VAL A 5 10.760 -17.780 -2.884 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.495 -16.104 -2.346 1.00 0.00 H new ATOM 0 HG13 VAL A 5 9.635 -16.727 -3.774 1.00 0.00 H new ATOM 0 HG21 VAL A 5 12.009 -18.231 -5.000 1.00 0.00 H new ATOM 0 HG22 VAL A 5 10.886 -17.175 -5.889 1.00 0.00 H new ATOM 0 HG23 VAL A 5 12.638 -16.877 -5.968 1.00 0.00 H new ATOM 66 N ASP A 6 12.856 -14.643 -6.543 1.00 0.00 N ATOM 67 CA ASP A 6 14.004 -14.147 -7.289 1.00 0.00 C ATOM 68 C ASP A 6 13.958 -12.629 -7.325 1.00 0.00 C ATOM 69 O ASP A 6 14.972 -11.957 -7.150 1.00 0.00 O ATOM 70 CB ASP A 6 13.990 -14.704 -8.714 1.00 0.00 C ATOM 71 CG ASP A 6 13.893 -16.225 -8.678 1.00 0.00 C ATOM 72 OD1 ASP A 6 12.835 -16.722 -8.325 1.00 0.00 O ATOM 73 OD2 ASP A 6 14.875 -16.871 -9.003 1.00 0.00 O ATOM 0 H ASP A 6 12.223 -15.242 -7.072 1.00 0.00 H new ATOM 0 HA ASP A 6 14.921 -14.473 -6.799 1.00 0.00 H new ATOM 0 HB2 ASP A 6 13.146 -14.291 -9.267 1.00 0.00 H new ATOM 0 HB3 ASP A 6 14.895 -14.401 -9.241 1.00 0.00 H new ATOM 78 N THR A 7 12.758 -12.098 -7.522 1.00 0.00 N ATOM 79 CA THR A 7 12.560 -10.656 -7.542 1.00 0.00 C ATOM 80 C THR A 7 12.901 -10.065 -6.180 1.00 0.00 C ATOM 81 O THR A 7 13.317 -8.911 -6.074 1.00 0.00 O ATOM 82 CB THR A 7 11.109 -10.326 -7.900 1.00 0.00 C ATOM 83 OG1 THR A 7 10.269 -10.637 -6.798 1.00 0.00 O ATOM 84 CG2 THR A 7 10.682 -11.145 -9.120 1.00 0.00 C ATOM 0 H THR A 7 11.909 -12.644 -7.670 1.00 0.00 H new ATOM 0 HA THR A 7 13.218 -10.223 -8.296 1.00 0.00 H new ATOM 0 HB THR A 7 11.024 -9.265 -8.133 1.00 0.00 H new ATOM 0 HG1 THR A 7 10.431 -11.561 -6.514 1.00 0.00 H new ATOM 0 HG21 THR A 7 9.649 -10.909 -9.373 1.00 0.00 H new ATOM 0 HG22 THR A 7 11.327 -10.903 -9.965 1.00 0.00 H new ATOM 0 HG23 THR A 7 10.766 -12.208 -8.892 1.00 0.00 H new ATOM 92 N SER A 8 12.703 -10.868 -5.136 1.00 0.00 N ATOM 93 CA SER A 8 12.972 -10.422 -3.773 1.00 0.00 C ATOM 94 C SER A 8 14.341 -9.761 -3.667 1.00 0.00 C ATOM 95 O SER A 8 14.516 -8.792 -2.930 1.00 0.00 O ATOM 96 CB SER A 8 12.908 -11.611 -2.816 1.00 0.00 C ATOM 97 OG SER A 8 12.716 -11.134 -1.490 1.00 0.00 O ATOM 0 H SER A 8 12.359 -11.826 -5.208 1.00 0.00 H new ATOM 0 HA SER A 8 12.213 -9.688 -3.504 1.00 0.00 H new ATOM 0 HB2 SER A 8 12.092 -12.276 -3.098 1.00 0.00 H new ATOM 0 HB3 SER A 8 13.828 -12.192 -2.877 1.00 0.00 H new ATOM 0 HG SER A 8 12.673 -11.894 -0.872 1.00 0.00 H new ATOM 103 N SER A 9 15.309 -10.292 -4.402 1.00 0.00 N ATOM 104 CA SER A 9 16.661 -9.740 -4.370 1.00 0.00 C ATOM 105 C SER A 9 16.631 -8.229 -4.577 1.00 0.00 C ATOM 106 O SER A 9 17.481 -7.505 -4.061 1.00 0.00 O ATOM 107 CB SER A 9 17.523 -10.388 -5.454 1.00 0.00 C ATOM 108 OG SER A 9 16.810 -11.470 -6.034 1.00 0.00 O ATOM 0 H SER A 9 15.189 -11.094 -5.021 1.00 0.00 H new ATOM 0 HA SER A 9 17.092 -9.953 -3.392 1.00 0.00 H new ATOM 0 HB2 SER A 9 17.779 -9.654 -6.218 1.00 0.00 H new ATOM 0 HB3 SER A 9 18.461 -10.743 -5.026 1.00 0.00 H new ATOM 0 HG SER A 9 16.166 -11.125 -6.687 1.00 0.00 H new ATOM 114 N GLU A 10 15.646 -7.762 -5.338 1.00 0.00 N ATOM 115 CA GLU A 10 15.515 -6.334 -5.610 1.00 0.00 C ATOM 116 C GLU A 10 15.295 -5.556 -4.317 1.00 0.00 C ATOM 117 O GLU A 10 15.599 -4.365 -4.239 1.00 0.00 O ATOM 118 CB GLU A 10 14.338 -6.090 -6.558 1.00 0.00 C ATOM 119 CG GLU A 10 14.720 -6.530 -7.973 1.00 0.00 C ATOM 120 CD GLU A 10 14.630 -5.345 -8.929 1.00 0.00 C ATOM 121 OE1 GLU A 10 13.538 -4.833 -9.107 1.00 0.00 O ATOM 122 OE2 GLU A 10 15.657 -4.967 -9.469 1.00 0.00 O ATOM 0 H GLU A 10 14.932 -8.346 -5.774 1.00 0.00 H new ATOM 0 HA GLU A 10 16.438 -5.988 -6.075 1.00 0.00 H new ATOM 0 HB2 GLU A 10 13.463 -6.644 -6.218 1.00 0.00 H new ATOM 0 HB3 GLU A 10 14.068 -5.034 -6.555 1.00 0.00 H new ATOM 0 HG2 GLU A 10 15.732 -6.935 -7.976 1.00 0.00 H new ATOM 0 HG3 GLU A 10 14.057 -7.328 -8.306 1.00 0.00 H new ATOM 129 N ILE A 11 14.764 -6.234 -3.306 1.00 0.00 N ATOM 130 CA ILE A 11 14.506 -5.592 -2.022 1.00 0.00 C ATOM 131 C ILE A 11 15.813 -5.146 -1.371 1.00 0.00 C ATOM 132 O ILE A 11 16.394 -5.869 -0.563 1.00 0.00 O ATOM 133 CB ILE A 11 13.771 -6.561 -1.096 1.00 0.00 C ATOM 134 CG1 ILE A 11 12.492 -7.042 -1.783 1.00 0.00 C ATOM 135 CG2 ILE A 11 13.412 -5.849 0.211 1.00 0.00 C ATOM 136 CD1 ILE A 11 11.805 -8.093 -0.909 1.00 0.00 C ATOM 0 H ILE A 11 14.505 -7.220 -3.349 1.00 0.00 H new ATOM 0 HA ILE A 11 13.885 -4.713 -2.193 1.00 0.00 H new ATOM 0 HB ILE A 11 14.413 -7.414 -0.877 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.820 -6.201 -1.954 1.00 0.00 H new ATOM 0 HG13 ILE A 11 12.728 -7.464 -2.760 1.00 0.00 H new ATOM 0 HG21 ILE A 11 12.888 -6.541 0.870 1.00 0.00 H new ATOM 0 HG22 ILE A 11 14.323 -5.503 0.699 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.769 -4.996 -0.004 1.00 0.00 H new ATOM 0 HD11 ILE A 11 10.894 -8.435 -1.400 1.00 0.00 H new ATOM 0 HD12 ILE A 11 12.477 -8.939 -0.761 1.00 0.00 H new ATOM 0 HD13 ILE A 11 11.554 -7.655 0.057 1.00 0.00 H new ATOM 148 N THR A 12 16.266 -3.949 -1.730 1.00 0.00 N ATOM 149 CA THR A 12 17.506 -3.412 -1.176 1.00 0.00 C ATOM 150 C THR A 12 17.652 -1.935 -1.528 1.00 0.00 C ATOM 151 O THR A 12 18.757 -1.449 -1.769 1.00 0.00 O ATOM 152 CB THR A 12 18.705 -4.194 -1.725 1.00 0.00 C ATOM 153 OG1 THR A 12 18.254 -5.136 -2.687 1.00 0.00 O ATOM 154 CG2 THR A 12 19.409 -4.931 -0.582 1.00 0.00 C ATOM 0 H THR A 12 15.798 -3.336 -2.397 1.00 0.00 H new ATOM 0 HA THR A 12 17.474 -3.513 -0.091 1.00 0.00 H new ATOM 0 HB THR A 12 19.404 -3.500 -2.192 1.00 0.00 H new ATOM 0 HG1 THR A 12 19.020 -5.636 -3.040 1.00 0.00 H new ATOM 0 HG21 THR A 12 20.260 -5.485 -0.976 1.00 0.00 H new ATOM 0 HG22 THR A 12 19.757 -4.209 0.157 1.00 0.00 H new ATOM 0 HG23 THR A 12 18.711 -5.624 -0.112 1.00 0.00 H new ATOM 162 N THR A 13 16.530 -1.222 -1.555 1.00 0.00 N ATOM 163 CA THR A 13 16.548 0.200 -1.877 1.00 0.00 C ATOM 164 C THR A 13 16.994 1.017 -0.669 1.00 0.00 C ATOM 165 O THR A 13 17.926 1.818 -0.759 1.00 0.00 O ATOM 166 CB THR A 13 15.155 0.658 -2.315 1.00 0.00 C ATOM 167 OG1 THR A 13 14.234 0.448 -1.254 1.00 0.00 O ATOM 168 CG2 THR A 13 14.713 -0.139 -3.543 1.00 0.00 C ATOM 0 H THR A 13 15.604 -1.602 -1.359 1.00 0.00 H new ATOM 0 HA THR A 13 17.255 0.357 -2.692 1.00 0.00 H new ATOM 0 HB THR A 13 15.185 1.718 -2.567 1.00 0.00 H new ATOM 0 HG1 THR A 13 13.342 0.742 -1.532 1.00 0.00 H new ATOM 0 HG21 THR A 13 13.721 0.190 -3.852 1.00 0.00 H new ATOM 0 HG22 THR A 13 15.419 0.025 -4.357 1.00 0.00 H new ATOM 0 HG23 THR A 13 14.683 -1.200 -3.297 1.00 0.00 H new ATOM 176 N LYS A 14 16.326 0.809 0.460 1.00 0.00 N ATOM 177 CA LYS A 14 16.664 1.532 1.680 1.00 0.00 C ATOM 178 C LYS A 14 17.980 1.022 2.250 1.00 0.00 C ATOM 179 O LYS A 14 18.744 1.778 2.852 1.00 0.00 O ATOM 180 CB LYS A 14 15.554 1.358 2.718 1.00 0.00 C ATOM 181 CG LYS A 14 14.260 1.978 2.192 1.00 0.00 C ATOM 182 CD LYS A 14 13.147 1.792 3.226 1.00 0.00 C ATOM 183 CE LYS A 14 13.178 2.949 4.225 1.00 0.00 C ATOM 184 NZ LYS A 14 12.235 4.014 3.782 1.00 0.00 N ATOM 0 H LYS A 14 15.553 0.151 0.556 1.00 0.00 H new ATOM 0 HA LYS A 14 16.768 2.590 1.438 1.00 0.00 H new ATOM 0 HB2 LYS A 14 15.402 0.300 2.930 1.00 0.00 H new ATOM 0 HB3 LYS A 14 15.842 1.833 3.656 1.00 0.00 H new ATOM 0 HG2 LYS A 14 14.409 3.039 1.989 1.00 0.00 H new ATOM 0 HG3 LYS A 14 13.977 1.510 1.249 1.00 0.00 H new ATOM 0 HD2 LYS A 14 12.178 1.753 2.729 1.00 0.00 H new ATOM 0 HD3 LYS A 14 13.276 0.844 3.748 1.00 0.00 H new ATOM 0 HE2 LYS A 14 12.902 2.594 5.218 1.00 0.00 H new ATOM 0 HE3 LYS A 14 14.188 3.351 4.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 12.256 4.801 4.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 12.518 4.360 2.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.272 3.626 3.732 1.00 0.00 H new ATOM 198 N ASP A 15 18.242 -0.264 2.050 1.00 0.00 N ATOM 199 CA ASP A 15 19.474 -0.866 2.539 1.00 0.00 C ATOM 200 C ASP A 15 20.674 -0.172 1.914 1.00 0.00 C ATOM 201 O ASP A 15 21.726 -0.035 2.538 1.00 0.00 O ATOM 202 CB ASP A 15 19.508 -2.344 2.175 1.00 0.00 C ATOM 203 CG ASP A 15 18.592 -3.138 3.102 1.00 0.00 C ATOM 204 OD1 ASP A 15 19.014 -3.436 4.208 1.00 0.00 O ATOM 205 OD2 ASP A 15 17.482 -3.436 2.693 1.00 0.00 O ATOM 0 H ASP A 15 17.622 -0.906 1.556 1.00 0.00 H new ATOM 0 HA ASP A 15 19.512 -0.755 3.623 1.00 0.00 H new ATOM 0 HB2 ASP A 15 19.194 -2.478 1.140 1.00 0.00 H new ATOM 0 HB3 ASP A 15 20.528 -2.721 2.250 1.00 0.00 H new ATOM 210 N LEU A 16 20.499 0.266 0.675 1.00 0.00 N ATOM 211 CA LEU A 16 21.563 0.955 -0.039 1.00 0.00 C ATOM 212 C LEU A 16 22.067 2.125 0.796 1.00 0.00 C ATOM 213 O LEU A 16 23.230 2.518 0.701 1.00 0.00 O ATOM 214 CB LEU A 16 21.036 1.467 -1.384 1.00 0.00 C ATOM 215 CG LEU A 16 22.204 1.801 -2.316 1.00 0.00 C ATOM 216 CD1 LEU A 16 21.821 1.456 -3.756 1.00 0.00 C ATOM 217 CD2 LEU A 16 22.517 3.296 -2.220 1.00 0.00 C ATOM 0 H LEU A 16 19.634 0.157 0.146 1.00 0.00 H new ATOM 0 HA LEU A 16 22.385 0.261 -0.217 1.00 0.00 H new ATOM 0 HB2 LEU A 16 20.398 0.712 -1.844 1.00 0.00 H new ATOM 0 HB3 LEU A 16 20.420 2.353 -1.228 1.00 0.00 H new ATOM 0 HG LEU A 16 23.081 1.223 -2.023 1.00 0.00 H new ATOM 0 HD11 LEU A 16 22.652 1.693 -4.420 1.00 0.00 H new ATOM 0 HD12 LEU A 16 21.592 0.393 -3.827 1.00 0.00 H new ATOM 0 HD13 LEU A 16 20.946 2.036 -4.048 1.00 0.00 H new ATOM 0 HD21 LEU A 16 23.348 3.537 -2.883 1.00 0.00 H new ATOM 0 HD22 LEU A 16 21.639 3.871 -2.515 1.00 0.00 H new ATOM 0 HD23 LEU A 16 22.787 3.546 -1.194 1.00 0.00 H new ATOM 229 N LYS A 17 21.175 2.673 1.613 1.00 0.00 N ATOM 230 CA LYS A 17 21.526 3.802 2.470 1.00 0.00 C ATOM 231 C LYS A 17 22.506 3.375 3.555 1.00 0.00 C ATOM 232 O LYS A 17 23.398 4.135 3.933 1.00 0.00 O ATOM 233 CB LYS A 17 20.268 4.380 3.119 1.00 0.00 C ATOM 234 CG LYS A 17 19.258 4.749 2.032 1.00 0.00 C ATOM 235 CD LYS A 17 18.662 6.126 2.334 1.00 0.00 C ATOM 236 CE LYS A 17 17.847 6.058 3.627 1.00 0.00 C ATOM 237 NZ LYS A 17 18.506 6.893 4.671 1.00 0.00 N ATOM 0 H LYS A 17 20.209 2.357 1.701 1.00 0.00 H new ATOM 0 HA LYS A 17 21.999 4.563 1.850 1.00 0.00 H new ATOM 0 HB2 LYS A 17 19.832 3.653 3.804 1.00 0.00 H new ATOM 0 HB3 LYS A 17 20.522 5.261 3.709 1.00 0.00 H new ATOM 0 HG2 LYS A 17 19.745 4.758 1.057 1.00 0.00 H new ATOM 0 HG3 LYS A 17 18.467 4.001 1.987 1.00 0.00 H new ATOM 0 HD2 LYS A 17 19.458 6.865 2.432 1.00 0.00 H new ATOM 0 HD3 LYS A 17 18.027 6.448 1.508 1.00 0.00 H new ATOM 0 HE2 LYS A 17 16.832 6.413 3.449 1.00 0.00 H new ATOM 0 HE3 LYS A 17 17.769 5.025 3.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 17.813 7.142 5.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 19.288 6.358 5.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 18.878 7.762 4.237 1.00 0.00 H new ATOM 251 N GLU A 18 22.337 2.157 4.051 1.00 0.00 N ATOM 252 CA GLU A 18 23.218 1.643 5.091 1.00 0.00 C ATOM 253 C GLU A 18 24.622 1.438 4.537 1.00 0.00 C ATOM 254 O GLU A 18 25.613 1.641 5.239 1.00 0.00 O ATOM 255 CB GLU A 18 22.675 0.321 5.636 1.00 0.00 C ATOM 256 CG GLU A 18 23.736 -0.345 6.514 1.00 0.00 C ATOM 257 CD GLU A 18 24.639 -1.229 5.662 1.00 0.00 C ATOM 258 OE1 GLU A 18 24.350 -1.379 4.487 1.00 0.00 O ATOM 259 OE2 GLU A 18 25.607 -1.743 6.197 1.00 0.00 O ATOM 0 H GLU A 18 21.605 1.512 3.754 1.00 0.00 H new ATOM 0 HA GLU A 18 23.261 2.370 5.902 1.00 0.00 H new ATOM 0 HB2 GLU A 18 21.769 0.499 6.215 1.00 0.00 H new ATOM 0 HB3 GLU A 18 22.403 -0.339 4.813 1.00 0.00 H new ATOM 0 HG2 GLU A 18 24.331 0.416 7.020 1.00 0.00 H new ATOM 0 HG3 GLU A 18 23.256 -0.942 7.289 1.00 0.00 H new ATOM 266 N LYS A 19 24.700 1.045 3.272 1.00 0.00 N ATOM 267 CA LYS A 19 25.991 0.829 2.631 1.00 0.00 C ATOM 268 C LYS A 19 26.665 2.165 2.349 1.00 0.00 C ATOM 269 O LYS A 19 27.864 2.325 2.566 1.00 0.00 O ATOM 270 CB LYS A 19 25.806 0.060 1.323 1.00 0.00 C ATOM 271 CG LYS A 19 27.127 0.034 0.553 1.00 0.00 C ATOM 272 CD LYS A 19 27.117 1.129 -0.516 1.00 0.00 C ATOM 273 CE LYS A 19 26.408 0.615 -1.771 1.00 0.00 C ATOM 274 NZ LYS A 19 27.305 -0.328 -2.499 1.00 0.00 N ATOM 0 H LYS A 19 23.892 0.871 2.674 1.00 0.00 H new ATOM 0 HA LYS A 19 26.621 0.246 3.302 1.00 0.00 H new ATOM 0 HB2 LYS A 19 25.474 -0.957 1.531 1.00 0.00 H new ATOM 0 HB3 LYS A 19 25.030 0.531 0.719 1.00 0.00 H new ATOM 0 HG2 LYS A 19 27.962 0.187 1.237 1.00 0.00 H new ATOM 0 HG3 LYS A 19 27.270 -0.941 0.088 1.00 0.00 H new ATOM 0 HD2 LYS A 19 26.610 2.016 -0.137 1.00 0.00 H new ATOM 0 HD3 LYS A 19 28.138 1.424 -0.758 1.00 0.00 H new ATOM 0 HE2 LYS A 19 25.480 0.113 -1.497 1.00 0.00 H new ATOM 0 HE3 LYS A 19 26.139 1.450 -2.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 26.991 -0.413 -3.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 28.280 0.033 -2.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 27.270 -1.262 -2.043 1.00 0.00 H new ATOM 288 N LYS A 20 25.881 3.125 1.872 1.00 0.00 N ATOM 289 CA LYS A 20 26.412 4.447 1.574 1.00 0.00 C ATOM 290 C LYS A 20 27.008 5.066 2.833 1.00 0.00 C ATOM 291 O LYS A 20 27.979 5.817 2.767 1.00 0.00 O ATOM 292 CB LYS A 20 25.301 5.352 1.034 1.00 0.00 C ATOM 293 CG LYS A 20 25.546 5.639 -0.449 1.00 0.00 C ATOM 294 CD LYS A 20 24.560 6.704 -0.933 1.00 0.00 C ATOM 295 CE LYS A 20 25.291 7.714 -1.819 1.00 0.00 C ATOM 296 NZ LYS A 20 26.090 8.638 -0.964 1.00 0.00 N ATOM 0 H LYS A 20 24.884 3.013 1.685 1.00 0.00 H new ATOM 0 HA LYS A 20 27.191 4.348 0.818 1.00 0.00 H new ATOM 0 HB2 LYS A 20 24.331 4.872 1.166 1.00 0.00 H new ATOM 0 HB3 LYS A 20 25.274 6.286 1.596 1.00 0.00 H new ATOM 0 HG2 LYS A 20 26.570 5.981 -0.600 1.00 0.00 H new ATOM 0 HG3 LYS A 20 25.426 4.726 -1.032 1.00 0.00 H new ATOM 0 HD2 LYS A 20 23.748 6.236 -1.490 1.00 0.00 H new ATOM 0 HD3 LYS A 20 24.110 7.212 -0.080 1.00 0.00 H new ATOM 0 HE2 LYS A 20 25.944 7.194 -2.520 1.00 0.00 H new ATOM 0 HE3 LYS A 20 24.573 8.280 -2.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 26.435 9.432 -1.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 25.493 9.002 -0.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 26.900 8.125 -0.561 1.00 0.00 H new ATOM 310 N GLU A 21 26.418 4.743 3.980 1.00 0.00 N ATOM 311 CA GLU A 21 26.901 5.274 5.250 1.00 0.00 C ATOM 312 C GLU A 21 28.384 4.963 5.438 1.00 0.00 C ATOM 313 O GLU A 21 29.164 5.831 5.832 1.00 0.00 O ATOM 314 CB GLU A 21 26.104 4.667 6.406 1.00 0.00 C ATOM 315 CG GLU A 21 24.678 5.220 6.391 1.00 0.00 C ATOM 316 CD GLU A 21 24.581 6.439 7.300 1.00 0.00 C ATOM 317 OE1 GLU A 21 25.249 6.448 8.321 1.00 0.00 O ATOM 318 OE2 GLU A 21 23.840 7.348 6.963 1.00 0.00 O ATOM 0 H GLU A 21 25.612 4.122 4.056 1.00 0.00 H new ATOM 0 HA GLU A 21 26.767 6.356 5.241 1.00 0.00 H new ATOM 0 HB2 GLU A 21 26.085 3.581 6.317 1.00 0.00 H new ATOM 0 HB3 GLU A 21 26.586 4.901 7.355 1.00 0.00 H new ATOM 0 HG2 GLU A 21 24.395 5.491 5.374 1.00 0.00 H new ATOM 0 HG3 GLU A 21 23.978 4.453 6.722 1.00 0.00 H new ATOM 325 N VAL A 22 28.765 3.719 5.160 1.00 0.00 N ATOM 326 CA VAL A 22 30.158 3.301 5.309 1.00 0.00 C ATOM 327 C VAL A 22 31.084 4.133 4.424 1.00 0.00 C ATOM 328 O VAL A 22 32.232 4.394 4.785 1.00 0.00 O ATOM 329 CB VAL A 22 30.297 1.817 4.951 1.00 0.00 C ATOM 330 CG1 VAL A 22 28.985 1.093 5.259 1.00 0.00 C ATOM 331 CG2 VAL A 22 30.618 1.668 3.460 1.00 0.00 C ATOM 0 H VAL A 22 28.135 2.987 4.833 1.00 0.00 H new ATOM 0 HA VAL A 22 30.449 3.457 6.348 1.00 0.00 H new ATOM 0 HB VAL A 22 31.105 1.382 5.539 1.00 0.00 H new ATOM 0 HG11 VAL A 22 29.083 0.038 5.005 1.00 0.00 H new ATOM 0 HG12 VAL A 22 28.756 1.191 6.320 1.00 0.00 H new ATOM 0 HG13 VAL A 22 28.179 1.534 4.672 1.00 0.00 H new ATOM 0 HG21 VAL A 22 30.715 0.611 3.213 1.00 0.00 H new ATOM 0 HG22 VAL A 22 29.814 2.106 2.869 1.00 0.00 H new ATOM 0 HG23 VAL A 22 31.554 2.181 3.236 1.00 0.00 H new ATOM 341 N VAL A 23 30.586 4.534 3.262 1.00 0.00 N ATOM 342 CA VAL A 23 31.382 5.320 2.324 1.00 0.00 C ATOM 343 C VAL A 23 31.864 6.622 2.958 1.00 0.00 C ATOM 344 O VAL A 23 32.845 7.214 2.507 1.00 0.00 O ATOM 345 CB VAL A 23 30.554 5.618 1.070 1.00 0.00 C ATOM 346 CG1 VAL A 23 29.883 6.990 1.190 1.00 0.00 C ATOM 347 CG2 VAL A 23 31.470 5.603 -0.156 1.00 0.00 C ATOM 0 H VAL A 23 29.638 4.330 2.945 1.00 0.00 H new ATOM 0 HA VAL A 23 32.262 4.738 2.050 1.00 0.00 H new ATOM 0 HB VAL A 23 29.782 4.856 0.964 1.00 0.00 H new ATOM 0 HG11 VAL A 23 29.298 7.189 0.292 1.00 0.00 H new ATOM 0 HG12 VAL A 23 29.227 6.999 2.060 1.00 0.00 H new ATOM 0 HG13 VAL A 23 30.646 7.760 1.303 1.00 0.00 H new ATOM 0 HG21 VAL A 23 30.884 5.815 -1.050 1.00 0.00 H new ATOM 0 HG22 VAL A 23 32.244 6.362 -0.041 1.00 0.00 H new ATOM 0 HG23 VAL A 23 31.935 4.622 -0.251 1.00 0.00 H new ATOM 357 N GLU A 24 31.177 7.065 4.003 1.00 0.00 N ATOM 358 CA GLU A 24 31.560 8.298 4.679 1.00 0.00 C ATOM 359 C GLU A 24 33.052 8.293 4.985 1.00 0.00 C ATOM 360 O GLU A 24 33.721 9.322 4.890 1.00 0.00 O ATOM 361 CB GLU A 24 30.775 8.447 5.979 1.00 0.00 C ATOM 362 CG GLU A 24 29.311 8.750 5.658 1.00 0.00 C ATOM 363 CD GLU A 24 29.114 10.254 5.497 1.00 0.00 C ATOM 364 OE1 GLU A 24 29.380 10.972 6.446 1.00 0.00 O ATOM 365 OE2 GLU A 24 28.700 10.666 4.426 1.00 0.00 O ATOM 0 H GLU A 24 30.362 6.596 4.397 1.00 0.00 H new ATOM 0 HA GLU A 24 31.334 9.137 4.021 1.00 0.00 H new ATOM 0 HB2 GLU A 24 30.848 7.532 6.567 1.00 0.00 H new ATOM 0 HB3 GLU A 24 31.200 9.249 6.583 1.00 0.00 H new ATOM 0 HG2 GLU A 24 29.017 8.236 4.743 1.00 0.00 H new ATOM 0 HG3 GLU A 24 28.670 8.374 6.455 1.00 0.00 H new ATOM 372 N GLU A 25 33.569 7.124 5.348 1.00 0.00 N ATOM 373 CA GLU A 25 34.986 6.993 5.660 1.00 0.00 C ATOM 374 C GLU A 25 35.827 7.465 4.481 1.00 0.00 C ATOM 375 O GLU A 25 37.027 7.702 4.613 1.00 0.00 O ATOM 376 CB GLU A 25 35.322 5.535 5.981 1.00 0.00 C ATOM 377 CG GLU A 25 36.447 5.485 7.017 1.00 0.00 C ATOM 378 CD GLU A 25 37.233 4.186 6.870 1.00 0.00 C ATOM 379 OE1 GLU A 25 36.649 3.136 7.086 1.00 0.00 O ATOM 380 OE2 GLU A 25 38.405 4.259 6.545 1.00 0.00 O ATOM 0 H GLU A 25 33.033 6.261 5.433 1.00 0.00 H new ATOM 0 HA GLU A 25 35.210 7.611 6.530 1.00 0.00 H new ATOM 0 HB2 GLU A 25 34.439 5.023 6.363 1.00 0.00 H new ATOM 0 HB3 GLU A 25 35.626 5.013 5.074 1.00 0.00 H new ATOM 0 HG2 GLU A 25 37.112 6.339 6.886 1.00 0.00 H new ATOM 0 HG3 GLU A 25 36.031 5.556 8.022 1.00 0.00 H new ATOM 387 N ALA A 26 35.182 7.602 3.327 1.00 0.00 N ATOM 388 CA ALA A 26 35.875 8.050 2.124 1.00 0.00 C ATOM 389 C ALA A 26 36.329 9.497 2.280 1.00 0.00 C ATOM 390 O ALA A 26 37.217 9.962 1.566 1.00 0.00 O ATOM 391 CB ALA A 26 34.954 7.928 0.909 1.00 0.00 C ATOM 0 H ALA A 26 34.188 7.411 3.199 1.00 0.00 H new ATOM 0 HA ALA A 26 36.751 7.418 1.975 1.00 0.00 H new ATOM 0 HB1 ALA A 26 35.482 8.265 0.017 1.00 0.00 H new ATOM 0 HB2 ALA A 26 34.655 6.888 0.782 1.00 0.00 H new ATOM 0 HB3 ALA A 26 34.068 8.544 1.061 1.00 0.00 H new