USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=9 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+ -168:sc= -0.134 (180deg=-0.261) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -68:sc= 0.0714! USER MOD Single : A 8 SER OG : rot -172:sc= -1.21 USER MOD Single : A 9 SER OG : rot -92:sc= -0.0809 USER MOD Single : A 12 THR OG1 : rot -57:sc= 0.779 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -152:sc= -0.227 (180deg=-1.06) USER MOD Single : A 19 LYS NZ :NH3+ -162:sc= -1.57 (180deg=-2.24!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 1 17.109 -24.237 -3.484 1.00 0.00 N ATOM 8 CA SER A 1 16.533 -22.918 -3.255 1.00 0.00 C ATOM 9 C SER A 1 17.587 -21.961 -2.709 1.00 0.00 C ATOM 10 O SER A 1 17.429 -20.742 -2.778 1.00 0.00 O ATOM 11 CB SER A 1 15.371 -23.019 -2.266 1.00 0.00 C ATOM 12 OG SER A 1 14.175 -23.311 -2.977 1.00 0.00 O ATOM 0 H1 SER A 1 16.445 -24.814 -4.039 1.00 0.00 H new ATOM 0 H2 SER A 1 18.003 -24.139 -4.006 1.00 0.00 H new ATOM 0 H3 SER A 1 17.290 -24.700 -2.571 1.00 0.00 H new ATOM 0 HA SER A 1 16.166 -22.533 -4.206 1.00 0.00 H new ATOM 0 HB2 SER A 1 15.570 -23.799 -1.531 1.00 0.00 H new ATOM 0 HB3 SER A 1 15.263 -22.083 -1.717 1.00 0.00 H new ATOM 0 HG SER A 1 13.428 -23.378 -2.347 1.00 0.00 H new ATOM 18 N ASP A 2 18.664 -22.520 -2.165 1.00 0.00 N ATOM 19 CA ASP A 2 19.737 -21.705 -1.611 1.00 0.00 C ATOM 20 C ASP A 2 20.249 -20.717 -2.654 1.00 0.00 C ATOM 21 O ASP A 2 20.582 -19.575 -2.332 1.00 0.00 O ATOM 22 CB ASP A 2 20.888 -22.601 -1.149 1.00 0.00 C ATOM 23 CG ASP A 2 20.343 -23.768 -0.334 1.00 0.00 C ATOM 24 OD1 ASP A 2 19.850 -24.707 -0.938 1.00 0.00 O ATOM 25 OD2 ASP A 2 20.428 -23.707 0.882 1.00 0.00 O ATOM 0 H ASP A 2 18.815 -23.526 -2.097 1.00 0.00 H new ATOM 0 HA ASP A 2 19.344 -21.149 -0.759 1.00 0.00 H new ATOM 0 HB2 ASP A 2 21.438 -22.975 -2.012 1.00 0.00 H new ATOM 0 HB3 ASP A 2 21.591 -22.024 -0.548 1.00 0.00 H new ATOM 30 N ALA A 3 20.307 -21.164 -3.903 1.00 0.00 N ATOM 31 CA ALA A 3 20.778 -20.312 -4.989 1.00 0.00 C ATOM 32 C ALA A 3 19.906 -19.067 -5.111 1.00 0.00 C ATOM 33 O ALA A 3 20.366 -18.017 -5.560 1.00 0.00 O ATOM 34 CB ALA A 3 20.754 -21.087 -6.308 1.00 0.00 C ATOM 0 H ALA A 3 20.036 -22.105 -4.188 1.00 0.00 H new ATOM 0 HA ALA A 3 21.800 -20.004 -4.767 1.00 0.00 H new ATOM 0 HB1 ALA A 3 21.107 -20.444 -7.114 1.00 0.00 H new ATOM 0 HB2 ALA A 3 21.403 -21.960 -6.229 1.00 0.00 H new ATOM 0 HB3 ALA A 3 19.735 -21.410 -6.522 1.00 0.00 H new ATOM 40 N ALA A 4 18.647 -19.191 -4.706 1.00 0.00 N ATOM 41 CA ALA A 4 17.723 -18.066 -4.773 1.00 0.00 C ATOM 42 C ALA A 4 18.375 -16.813 -4.206 1.00 0.00 C ATOM 43 O ALA A 4 18.133 -15.703 -4.678 1.00 0.00 O ATOM 44 CB ALA A 4 16.452 -18.386 -3.982 1.00 0.00 C ATOM 0 H ALA A 4 18.246 -20.051 -4.331 1.00 0.00 H new ATOM 0 HA ALA A 4 17.464 -17.890 -5.817 1.00 0.00 H new ATOM 0 HB1 ALA A 4 15.767 -17.540 -4.037 1.00 0.00 H new ATOM 0 HB2 ALA A 4 15.973 -19.269 -4.405 1.00 0.00 H new ATOM 0 HB3 ALA A 4 16.710 -18.577 -2.940 1.00 0.00 H new ATOM 50 N VAL A 5 19.210 -17.000 -3.193 1.00 0.00 N ATOM 51 CA VAL A 5 19.901 -15.888 -2.566 1.00 0.00 C ATOM 52 C VAL A 5 20.377 -14.910 -3.625 1.00 0.00 C ATOM 53 O VAL A 5 20.429 -13.704 -3.389 1.00 0.00 O ATOM 54 CB VAL A 5 21.093 -16.398 -1.755 1.00 0.00 C ATOM 55 CG1 VAL A 5 20.601 -17.378 -0.689 1.00 0.00 C ATOM 56 CG2 VAL A 5 22.077 -17.111 -2.684 1.00 0.00 C ATOM 0 H VAL A 5 19.423 -17.912 -2.790 1.00 0.00 H new ATOM 0 HA VAL A 5 19.210 -15.378 -1.895 1.00 0.00 H new ATOM 0 HB VAL A 5 21.592 -15.556 -1.275 1.00 0.00 H new ATOM 0 HG11 VAL A 5 21.450 -17.742 -0.110 1.00 0.00 H new ATOM 0 HG12 VAL A 5 19.900 -16.872 -0.026 1.00 0.00 H new ATOM 0 HG13 VAL A 5 20.102 -18.219 -1.170 1.00 0.00 H new ATOM 0 HG21 VAL A 5 22.926 -17.474 -2.105 1.00 0.00 H new ATOM 0 HG22 VAL A 5 21.579 -17.953 -3.164 1.00 0.00 H new ATOM 0 HG23 VAL A 5 22.428 -16.415 -3.445 1.00 0.00 H new ATOM 66 N ASP A 6 20.712 -15.431 -4.801 1.00 0.00 N ATOM 67 CA ASP A 6 21.163 -14.564 -5.876 1.00 0.00 C ATOM 68 C ASP A 6 20.110 -13.493 -6.107 1.00 0.00 C ATOM 69 O ASP A 6 20.427 -12.316 -6.283 1.00 0.00 O ATOM 70 CB ASP A 6 21.378 -15.372 -7.159 1.00 0.00 C ATOM 71 CG ASP A 6 21.721 -14.437 -8.314 1.00 0.00 C ATOM 72 OD1 ASP A 6 21.991 -13.277 -8.052 1.00 0.00 O ATOM 73 OD2 ASP A 6 21.709 -14.895 -9.445 1.00 0.00 O ATOM 0 H ASP A 6 20.680 -16.425 -5.028 1.00 0.00 H new ATOM 0 HA ASP A 6 22.112 -14.103 -5.601 1.00 0.00 H new ATOM 0 HB2 ASP A 6 22.182 -16.094 -7.014 1.00 0.00 H new ATOM 0 HB3 ASP A 6 20.478 -15.940 -7.395 1.00 0.00 H new ATOM 78 N THR A 7 18.851 -13.909 -6.055 1.00 0.00 N ATOM 79 CA THR A 7 17.745 -12.979 -6.207 1.00 0.00 C ATOM 80 C THR A 7 17.761 -11.981 -5.058 1.00 0.00 C ATOM 81 O THR A 7 17.449 -10.803 -5.234 1.00 0.00 O ATOM 82 CB THR A 7 16.407 -13.725 -6.228 1.00 0.00 C ATOM 83 OG1 THR A 7 16.304 -14.551 -5.077 1.00 0.00 O ATOM 84 CG2 THR A 7 16.320 -14.587 -7.488 1.00 0.00 C ATOM 0 H THR A 7 18.573 -14.880 -5.909 1.00 0.00 H new ATOM 0 HA THR A 7 17.859 -12.451 -7.154 1.00 0.00 H new ATOM 0 HB THR A 7 15.591 -13.003 -6.228 1.00 0.00 H new ATOM 0 HG1 THR A 7 16.961 -15.276 -5.135 1.00 0.00 H new ATOM 0 HG21 THR A 7 15.368 -15.117 -7.501 1.00 0.00 H new ATOM 0 HG22 THR A 7 16.394 -13.951 -8.370 1.00 0.00 H new ATOM 0 HG23 THR A 7 17.137 -15.309 -7.492 1.00 0.00 H new ATOM 92 N SER A 8 18.123 -12.473 -3.871 1.00 0.00 N ATOM 93 CA SER A 8 18.170 -11.627 -2.684 1.00 0.00 C ATOM 94 C SER A 8 19.095 -10.432 -2.898 1.00 0.00 C ATOM 95 O SER A 8 18.853 -9.347 -2.368 1.00 0.00 O ATOM 96 CB SER A 8 18.656 -12.440 -1.483 1.00 0.00 C ATOM 97 OG SER A 8 17.931 -13.661 -1.422 1.00 0.00 O ATOM 0 H SER A 8 18.385 -13.445 -3.710 1.00 0.00 H new ATOM 0 HA SER A 8 17.163 -11.256 -2.493 1.00 0.00 H new ATOM 0 HB2 SER A 8 19.724 -12.641 -1.573 1.00 0.00 H new ATOM 0 HB3 SER A 8 18.515 -11.873 -0.563 1.00 0.00 H new ATOM 0 HG SER A 8 18.147 -14.128 -0.588 1.00 0.00 H new ATOM 103 N SER A 9 20.155 -10.637 -3.670 1.00 0.00 N ATOM 104 CA SER A 9 21.108 -9.566 -3.940 1.00 0.00 C ATOM 105 C SER A 9 20.404 -8.354 -4.543 1.00 0.00 C ATOM 106 O SER A 9 20.706 -7.212 -4.195 1.00 0.00 O ATOM 107 CB SER A 9 22.192 -10.059 -4.897 1.00 0.00 C ATOM 108 OG SER A 9 21.902 -9.602 -6.213 1.00 0.00 O ATOM 0 H SER A 9 20.376 -11.527 -4.117 1.00 0.00 H new ATOM 0 HA SER A 9 21.565 -9.270 -2.996 1.00 0.00 H new ATOM 0 HB2 SER A 9 23.168 -9.692 -4.579 1.00 0.00 H new ATOM 0 HB3 SER A 9 22.240 -11.148 -4.880 1.00 0.00 H new ATOM 0 HG SER A 9 21.372 -10.278 -6.685 1.00 0.00 H new ATOM 114 N GLU A 10 19.465 -8.609 -5.449 1.00 0.00 N ATOM 115 CA GLU A 10 18.726 -7.529 -6.093 1.00 0.00 C ATOM 116 C GLU A 10 17.992 -6.685 -5.055 1.00 0.00 C ATOM 117 O GLU A 10 17.649 -5.531 -5.310 1.00 0.00 O ATOM 118 CB GLU A 10 17.719 -8.108 -7.089 1.00 0.00 C ATOM 119 CG GLU A 10 18.442 -8.497 -8.380 1.00 0.00 C ATOM 120 CD GLU A 10 17.796 -9.738 -8.987 1.00 0.00 C ATOM 121 OE1 GLU A 10 16.791 -10.180 -8.452 1.00 0.00 O ATOM 122 OE2 GLU A 10 18.313 -10.229 -9.977 1.00 0.00 O ATOM 0 H GLU A 10 19.199 -9.546 -5.752 1.00 0.00 H new ATOM 0 HA GLU A 10 19.436 -6.894 -6.622 1.00 0.00 H new ATOM 0 HB2 GLU A 10 17.227 -8.980 -6.659 1.00 0.00 H new ATOM 0 HB3 GLU A 10 16.941 -7.375 -7.302 1.00 0.00 H new ATOM 0 HG2 GLU A 10 18.403 -7.672 -9.091 1.00 0.00 H new ATOM 0 HG3 GLU A 10 19.495 -8.689 -8.173 1.00 0.00 H new ATOM 129 N ILE A 11 17.751 -7.270 -3.886 1.00 0.00 N ATOM 130 CA ILE A 11 17.055 -6.561 -2.818 1.00 0.00 C ATOM 131 C ILE A 11 18.052 -5.908 -1.864 1.00 0.00 C ATOM 132 O ILE A 11 18.723 -6.590 -1.089 1.00 0.00 O ATOM 133 CB ILE A 11 16.164 -7.534 -2.044 1.00 0.00 C ATOM 134 CG1 ILE A 11 14.831 -7.694 -2.780 1.00 0.00 C ATOM 135 CG2 ILE A 11 15.907 -6.989 -0.637 1.00 0.00 C ATOM 136 CD1 ILE A 11 13.979 -8.748 -2.070 1.00 0.00 C ATOM 0 H ILE A 11 18.025 -8.225 -3.655 1.00 0.00 H new ATOM 0 HA ILE A 11 16.440 -5.781 -3.266 1.00 0.00 H new ATOM 0 HB ILE A 11 16.661 -8.501 -1.970 1.00 0.00 H new ATOM 0 HG12 ILE A 11 14.302 -6.741 -2.807 1.00 0.00 H new ATOM 0 HG13 ILE A 11 15.008 -7.990 -3.814 1.00 0.00 H new ATOM 0 HG21 ILE A 11 15.272 -7.684 -0.088 1.00 0.00 H new ATOM 0 HG22 ILE A 11 16.856 -6.873 -0.113 1.00 0.00 H new ATOM 0 HG23 ILE A 11 15.410 -6.021 -0.707 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.030 -8.862 -2.594 1.00 0.00 H new ATOM 0 HD12 ILE A 11 14.508 -9.701 -2.066 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.791 -8.433 -1.044 1.00 0.00 H new ATOM 148 N THR A 12 18.143 -4.584 -1.927 1.00 0.00 N ATOM 149 CA THR A 12 19.062 -3.852 -1.062 1.00 0.00 C ATOM 150 C THR A 12 18.997 -2.355 -1.343 1.00 0.00 C ATOM 151 O THR A 12 19.976 -1.635 -1.140 1.00 0.00 O ATOM 152 CB THR A 12 20.492 -4.353 -1.275 1.00 0.00 C ATOM 153 OG1 THR A 12 21.403 -3.472 -0.632 1.00 0.00 O ATOM 154 CG2 THR A 12 20.800 -4.404 -2.772 1.00 0.00 C ATOM 0 H THR A 12 17.598 -4.000 -2.561 1.00 0.00 H new ATOM 0 HA THR A 12 18.766 -4.025 -0.027 1.00 0.00 H new ATOM 0 HB THR A 12 20.593 -5.352 -0.852 1.00 0.00 H new ATOM 0 HG1 THR A 12 21.279 -2.563 -0.978 1.00 0.00 H new ATOM 0 HG21 THR A 12 21.819 -4.761 -2.922 1.00 0.00 H new ATOM 0 HG22 THR A 12 20.102 -5.081 -3.264 1.00 0.00 H new ATOM 0 HG23 THR A 12 20.699 -3.406 -3.198 1.00 0.00 H new ATOM 162 N THR A 13 17.840 -1.885 -1.799 1.00 0.00 N ATOM 163 CA THR A 13 17.672 -0.466 -2.086 1.00 0.00 C ATOM 164 C THR A 13 17.710 0.328 -0.787 1.00 0.00 C ATOM 165 O THR A 13 18.460 1.295 -0.658 1.00 0.00 O ATOM 166 CB THR A 13 16.342 -0.222 -2.804 1.00 0.00 C ATOM 167 OG1 THR A 13 16.352 -0.894 -4.056 1.00 0.00 O ATOM 168 CG2 THR A 13 16.150 1.278 -3.029 1.00 0.00 C ATOM 0 H THR A 13 17.015 -2.458 -1.976 1.00 0.00 H new ATOM 0 HA THR A 13 18.485 -0.139 -2.734 1.00 0.00 H new ATOM 0 HB THR A 13 15.523 -0.603 -2.194 1.00 0.00 H new ATOM 0 HG1 THR A 13 15.501 -0.740 -4.516 1.00 0.00 H new ATOM 0 HG21 THR A 13 15.203 1.451 -3.540 1.00 0.00 H new ATOM 0 HG22 THR A 13 16.143 1.792 -2.068 1.00 0.00 H new ATOM 0 HG23 THR A 13 16.967 1.662 -3.640 1.00 0.00 H new ATOM 176 N LYS A 14 16.905 -0.100 0.181 1.00 0.00 N ATOM 177 CA LYS A 14 16.864 0.567 1.475 1.00 0.00 C ATOM 178 C LYS A 14 18.174 0.342 2.212 1.00 0.00 C ATOM 179 O LYS A 14 18.621 1.192 2.981 1.00 0.00 O ATOM 180 CB LYS A 14 15.701 0.026 2.310 1.00 0.00 C ATOM 181 CG LYS A 14 14.842 -0.901 1.447 1.00 0.00 C ATOM 182 CD LYS A 14 15.570 -2.232 1.247 1.00 0.00 C ATOM 183 CE LYS A 14 15.071 -3.250 2.277 1.00 0.00 C ATOM 184 NZ LYS A 14 13.976 -4.065 1.679 1.00 0.00 N ATOM 0 H LYS A 14 16.277 -0.899 0.094 1.00 0.00 H new ATOM 0 HA LYS A 14 16.719 1.636 1.317 1.00 0.00 H new ATOM 0 HB2 LYS A 14 16.082 -0.515 3.176 1.00 0.00 H new ATOM 0 HB3 LYS A 14 15.097 0.850 2.689 1.00 0.00 H new ATOM 0 HG2 LYS A 14 13.877 -1.070 1.925 1.00 0.00 H new ATOM 0 HG3 LYS A 14 14.642 -0.435 0.482 1.00 0.00 H new ATOM 0 HD2 LYS A 14 15.396 -2.605 0.238 1.00 0.00 H new ATOM 0 HD3 LYS A 14 16.645 -2.089 1.353 1.00 0.00 H new ATOM 0 HE2 LYS A 14 15.890 -3.897 2.591 1.00 0.00 H new ATOM 0 HE3 LYS A 14 14.711 -2.735 3.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 13.637 -4.756 2.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 13.192 -3.441 1.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 14.334 -4.567 0.841 1.00 0.00 H new ATOM 198 N ASP A 15 18.794 -0.804 1.960 1.00 0.00 N ATOM 199 CA ASP A 15 20.065 -1.123 2.591 1.00 0.00 C ATOM 200 C ASP A 15 21.139 -0.191 2.059 1.00 0.00 C ATOM 201 O ASP A 15 22.101 0.135 2.752 1.00 0.00 O ATOM 202 CB ASP A 15 20.457 -2.559 2.280 1.00 0.00 C ATOM 203 CG ASP A 15 19.853 -3.505 3.313 1.00 0.00 C ATOM 204 OD1 ASP A 15 18.646 -3.682 3.290 1.00 0.00 O ATOM 205 OD2 ASP A 15 20.605 -4.036 4.112 1.00 0.00 O ATOM 0 H ASP A 15 18.440 -1.522 1.328 1.00 0.00 H new ATOM 0 HA ASP A 15 19.965 -1.002 3.670 1.00 0.00 H new ATOM 0 HB2 ASP A 15 20.112 -2.830 1.282 1.00 0.00 H new ATOM 0 HB3 ASP A 15 21.543 -2.655 2.279 1.00 0.00 H new ATOM 210 N LEU A 16 20.953 0.237 0.817 1.00 0.00 N ATOM 211 CA LEU A 16 21.895 1.141 0.184 1.00 0.00 C ATOM 212 C LEU A 16 22.093 2.362 1.065 1.00 0.00 C ATOM 213 O LEU A 16 23.158 2.981 1.060 1.00 0.00 O ATOM 214 CB LEU A 16 21.369 1.572 -1.186 1.00 0.00 C ATOM 215 CG LEU A 16 22.492 1.484 -2.219 1.00 0.00 C ATOM 216 CD1 LEU A 16 22.737 0.019 -2.583 1.00 0.00 C ATOM 217 CD2 LEU A 16 22.090 2.260 -3.474 1.00 0.00 C ATOM 0 H LEU A 16 20.160 -0.028 0.232 1.00 0.00 H new ATOM 0 HA LEU A 16 22.848 0.630 0.051 1.00 0.00 H new ATOM 0 HB2 LEU A 16 20.537 0.934 -1.484 1.00 0.00 H new ATOM 0 HB3 LEU A 16 20.987 2.592 -1.136 1.00 0.00 H new ATOM 0 HG LEU A 16 23.404 1.912 -1.802 1.00 0.00 H new ATOM 0 HD11 LEU A 16 23.538 -0.044 -3.320 1.00 0.00 H new ATOM 0 HD12 LEU A 16 23.022 -0.535 -1.689 1.00 0.00 H new ATOM 0 HD13 LEU A 16 21.826 -0.410 -3.000 1.00 0.00 H new ATOM 0 HD21 LEU A 16 22.890 2.198 -4.212 1.00 0.00 H new ATOM 0 HD22 LEU A 16 21.178 1.831 -3.890 1.00 0.00 H new ATOM 0 HD23 LEU A 16 21.915 3.304 -3.216 1.00 0.00 H new ATOM 229 N LYS A 17 21.057 2.702 1.825 1.00 0.00 N ATOM 230 CA LYS A 17 21.136 3.857 2.715 1.00 0.00 C ATOM 231 C LYS A 17 22.252 3.658 3.728 1.00 0.00 C ATOM 232 O LYS A 17 23.095 4.533 3.925 1.00 0.00 O ATOM 233 CB LYS A 17 19.809 4.065 3.446 1.00 0.00 C ATOM 234 CG LYS A 17 18.842 4.826 2.537 1.00 0.00 C ATOM 235 CD LYS A 17 17.414 4.657 3.055 1.00 0.00 C ATOM 236 CE LYS A 17 16.445 5.402 2.135 1.00 0.00 C ATOM 237 NZ LYS A 17 16.952 6.783 1.892 1.00 0.00 N ATOM 0 H LYS A 17 20.167 2.205 1.844 1.00 0.00 H new ATOM 0 HA LYS A 17 21.347 4.741 2.113 1.00 0.00 H new ATOM 0 HB2 LYS A 17 19.381 3.103 3.726 1.00 0.00 H new ATOM 0 HB3 LYS A 17 19.973 4.622 4.369 1.00 0.00 H new ATOM 0 HG2 LYS A 17 19.107 5.883 2.510 1.00 0.00 H new ATOM 0 HG3 LYS A 17 18.916 4.452 1.516 1.00 0.00 H new ATOM 0 HD2 LYS A 17 17.153 3.599 3.095 1.00 0.00 H new ATOM 0 HD3 LYS A 17 17.337 5.043 4.071 1.00 0.00 H new ATOM 0 HE2 LYS A 17 16.342 4.869 1.190 1.00 0.00 H new ATOM 0 HE3 LYS A 17 15.454 5.441 2.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 16.151 7.418 1.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 17.466 7.117 2.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 17.593 6.778 1.073 1.00 0.00 H new ATOM 251 N GLU A 18 22.256 2.493 4.360 1.00 0.00 N ATOM 252 CA GLU A 18 23.281 2.177 5.343 1.00 0.00 C ATOM 253 C GLU A 18 24.642 2.113 4.664 1.00 0.00 C ATOM 254 O GLU A 18 25.622 2.677 5.152 1.00 0.00 O ATOM 255 CB GLU A 18 22.974 0.836 6.011 1.00 0.00 C ATOM 256 CG GLU A 18 24.077 0.505 7.020 1.00 0.00 C ATOM 257 CD GLU A 18 25.081 -0.458 6.397 1.00 0.00 C ATOM 258 OE1 GLU A 18 24.686 -1.563 6.067 1.00 0.00 O ATOM 259 OE2 GLU A 18 26.232 -0.075 6.258 1.00 0.00 O ATOM 0 H GLU A 18 21.566 1.756 4.211 1.00 0.00 H new ATOM 0 HA GLU A 18 23.293 2.957 6.104 1.00 0.00 H new ATOM 0 HB2 GLU A 18 22.008 0.881 6.514 1.00 0.00 H new ATOM 0 HB3 GLU A 18 22.906 0.050 5.259 1.00 0.00 H new ATOM 0 HG2 GLU A 18 24.582 1.419 7.332 1.00 0.00 H new ATOM 0 HG3 GLU A 18 23.641 0.061 7.915 1.00 0.00 H new ATOM 266 N LYS A 19 24.688 1.434 3.524 1.00 0.00 N ATOM 267 CA LYS A 19 25.926 1.311 2.769 1.00 0.00 C ATOM 268 C LYS A 19 26.415 2.694 2.354 1.00 0.00 C ATOM 269 O LYS A 19 27.616 2.963 2.342 1.00 0.00 O ATOM 270 CB LYS A 19 25.697 0.451 1.524 1.00 0.00 C ATOM 271 CG LYS A 19 26.976 -0.321 1.190 1.00 0.00 C ATOM 272 CD LYS A 19 27.128 -1.500 2.153 1.00 0.00 C ATOM 273 CE LYS A 19 26.769 -2.800 1.429 1.00 0.00 C ATOM 274 NZ LYS A 19 25.620 -2.558 0.512 1.00 0.00 N ATOM 0 H LYS A 19 23.886 0.963 3.105 1.00 0.00 H new ATOM 0 HA LYS A 19 26.679 0.835 3.397 1.00 0.00 H new ATOM 0 HB2 LYS A 19 24.875 -0.244 1.696 1.00 0.00 H new ATOM 0 HB3 LYS A 19 25.410 1.081 0.682 1.00 0.00 H new ATOM 0 HG2 LYS A 19 26.938 -0.680 0.162 1.00 0.00 H new ATOM 0 HG3 LYS A 19 27.841 0.338 1.266 1.00 0.00 H new ATOM 0 HD2 LYS A 19 28.151 -1.549 2.526 1.00 0.00 H new ATOM 0 HD3 LYS A 19 26.480 -1.362 3.018 1.00 0.00 H new ATOM 0 HE2 LYS A 19 27.628 -3.163 0.865 1.00 0.00 H new ATOM 0 HE3 LYS A 19 26.513 -3.573 2.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 25.182 -3.466 0.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 24.917 -1.956 0.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 25.957 -2.082 -0.349 1.00 0.00 H new ATOM 288 N LYS A 20 25.469 3.570 2.026 1.00 0.00 N ATOM 289 CA LYS A 20 25.807 4.929 1.625 1.00 0.00 C ATOM 290 C LYS A 20 26.426 5.681 2.797 1.00 0.00 C ATOM 291 O LYS A 20 27.393 6.423 2.631 1.00 0.00 O ATOM 292 CB LYS A 20 24.551 5.663 1.151 1.00 0.00 C ATOM 293 CG LYS A 20 24.954 6.954 0.433 1.00 0.00 C ATOM 294 CD LYS A 20 23.934 8.052 0.744 1.00 0.00 C ATOM 295 CE LYS A 20 22.587 7.692 0.114 1.00 0.00 C ATOM 296 NZ LYS A 20 21.549 8.657 0.576 1.00 0.00 N ATOM 0 H LYS A 20 24.470 3.364 2.030 1.00 0.00 H new ATOM 0 HA LYS A 20 26.527 4.884 0.808 1.00 0.00 H new ATOM 0 HB2 LYS A 20 23.976 5.025 0.480 1.00 0.00 H new ATOM 0 HB3 LYS A 20 23.908 5.892 2.001 1.00 0.00 H new ATOM 0 HG2 LYS A 20 25.948 7.265 0.753 1.00 0.00 H new ATOM 0 HG3 LYS A 20 25.004 6.784 -0.642 1.00 0.00 H new ATOM 0 HD2 LYS A 20 23.824 8.166 1.822 1.00 0.00 H new ATOM 0 HD3 LYS A 20 24.284 9.009 0.357 1.00 0.00 H new ATOM 0 HE2 LYS A 20 22.664 7.717 -0.973 1.00 0.00 H new ATOM 0 HE3 LYS A 20 22.304 6.676 0.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 20.633 8.413 0.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 21.470 8.612 1.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 21.819 9.620 0.291 1.00 0.00 H new ATOM 310 N GLU A 21 25.861 5.475 3.984 1.00 0.00 N ATOM 311 CA GLU A 21 26.368 6.131 5.182 1.00 0.00 C ATOM 312 C GLU A 21 27.842 5.800 5.375 1.00 0.00 C ATOM 313 O GLU A 21 28.649 6.672 5.697 1.00 0.00 O ATOM 314 CB GLU A 21 25.576 5.669 6.407 1.00 0.00 C ATOM 315 CG GLU A 21 25.558 6.785 7.453 1.00 0.00 C ATOM 316 CD GLU A 21 24.717 7.955 6.952 1.00 0.00 C ATOM 317 OE1 GLU A 21 24.153 7.835 5.876 1.00 0.00 O ATOM 318 OE2 GLU A 21 24.650 8.952 7.651 1.00 0.00 O ATOM 0 H GLU A 21 25.059 4.864 4.140 1.00 0.00 H new ATOM 0 HA GLU A 21 26.254 7.209 5.065 1.00 0.00 H new ATOM 0 HB2 GLU A 21 24.557 5.410 6.118 1.00 0.00 H new ATOM 0 HB3 GLU A 21 26.027 4.770 6.827 1.00 0.00 H new ATOM 0 HG2 GLU A 21 25.150 6.409 8.391 1.00 0.00 H new ATOM 0 HG3 GLU A 21 26.575 7.119 7.658 1.00 0.00 H new ATOM 325 N VAL A 22 28.186 4.534 5.169 1.00 0.00 N ATOM 326 CA VAL A 22 29.566 4.094 5.316 1.00 0.00 C ATOM 327 C VAL A 22 30.473 4.863 4.360 1.00 0.00 C ATOM 328 O VAL A 22 31.681 4.962 4.580 1.00 0.00 O ATOM 329 CB VAL A 22 29.667 2.596 5.024 1.00 0.00 C ATOM 330 CG1 VAL A 22 31.138 2.174 5.011 1.00 0.00 C ATOM 331 CG2 VAL A 22 28.923 1.815 6.110 1.00 0.00 C ATOM 0 H VAL A 22 27.532 3.799 4.901 1.00 0.00 H new ATOM 0 HA VAL A 22 29.886 4.287 6.340 1.00 0.00 H new ATOM 0 HB VAL A 22 29.221 2.385 4.052 1.00 0.00 H new ATOM 0 HG11 VAL A 22 31.208 1.106 4.803 1.00 0.00 H new ATOM 0 HG12 VAL A 22 31.669 2.730 4.239 1.00 0.00 H new ATOM 0 HG13 VAL A 22 31.586 2.385 5.982 1.00 0.00 H new ATOM 0 HG21 VAL A 22 28.994 0.747 5.903 1.00 0.00 H new ATOM 0 HG22 VAL A 22 29.370 2.027 7.081 1.00 0.00 H new ATOM 0 HG23 VAL A 22 27.875 2.114 6.120 1.00 0.00 H new ATOM 341 N VAL A 23 29.881 5.403 3.299 1.00 0.00 N ATOM 342 CA VAL A 23 30.643 6.160 2.312 1.00 0.00 C ATOM 343 C VAL A 23 31.465 7.252 2.988 1.00 0.00 C ATOM 344 O VAL A 23 32.475 7.704 2.448 1.00 0.00 O ATOM 345 CB VAL A 23 29.695 6.787 1.288 1.00 0.00 C ATOM 346 CG1 VAL A 23 29.083 8.063 1.869 1.00 0.00 C ATOM 347 CG2 VAL A 23 30.476 7.128 0.017 1.00 0.00 C ATOM 0 H VAL A 23 28.883 5.331 3.101 1.00 0.00 H new ATOM 0 HA VAL A 23 31.323 5.476 1.804 1.00 0.00 H new ATOM 0 HB VAL A 23 28.899 6.081 1.050 1.00 0.00 H new ATOM 0 HG11 VAL A 23 28.408 8.508 1.138 1.00 0.00 H new ATOM 0 HG12 VAL A 23 28.528 7.820 2.775 1.00 0.00 H new ATOM 0 HG13 VAL A 23 29.877 8.771 2.108 1.00 0.00 H new ATOM 0 HG21 VAL A 23 29.803 7.575 -0.715 1.00 0.00 H new ATOM 0 HG22 VAL A 23 31.271 7.834 0.257 1.00 0.00 H new ATOM 0 HG23 VAL A 23 30.911 6.219 -0.398 1.00 0.00 H new ATOM 357 N GLU A 24 31.034 7.666 4.176 1.00 0.00 N ATOM 358 CA GLU A 24 31.753 8.699 4.911 1.00 0.00 C ATOM 359 C GLU A 24 33.230 8.343 4.989 1.00 0.00 C ATOM 360 O GLU A 24 34.099 9.212 4.903 1.00 0.00 O ATOM 361 CB GLU A 24 31.181 8.830 6.323 1.00 0.00 C ATOM 362 CG GLU A 24 30.772 10.283 6.579 1.00 0.00 C ATOM 363 CD GLU A 24 30.254 10.438 8.005 1.00 0.00 C ATOM 364 OE1 GLU A 24 30.994 10.118 8.921 1.00 0.00 O ATOM 365 OE2 GLU A 24 29.125 10.874 8.160 1.00 0.00 O ATOM 0 H GLU A 24 30.202 7.307 4.644 1.00 0.00 H new ATOM 0 HA GLU A 24 31.638 9.649 4.389 1.00 0.00 H new ATOM 0 HB2 GLU A 24 30.319 8.173 6.439 1.00 0.00 H new ATOM 0 HB3 GLU A 24 31.923 8.516 7.057 1.00 0.00 H new ATOM 0 HG2 GLU A 24 31.625 10.943 6.420 1.00 0.00 H new ATOM 0 HG3 GLU A 24 30.001 10.582 5.869 1.00 0.00 H new ATOM 372 N GLU A 25 33.505 7.053 5.142 1.00 0.00 N ATOM 373 CA GLU A 25 34.878 6.579 5.216 1.00 0.00 C ATOM 374 C GLU A 25 35.645 7.042 3.986 1.00 0.00 C ATOM 375 O GLU A 25 36.875 7.008 3.955 1.00 0.00 O ATOM 376 CB GLU A 25 34.897 5.052 5.291 1.00 0.00 C ATOM 377 CG GLU A 25 36.242 4.577 5.845 1.00 0.00 C ATOM 378 CD GLU A 25 36.162 3.096 6.201 1.00 0.00 C ATOM 379 OE1 GLU A 25 35.061 2.623 6.437 1.00 0.00 O ATOM 380 OE2 GLU A 25 37.200 2.457 6.232 1.00 0.00 O ATOM 0 H GLU A 25 32.798 6.321 5.217 1.00 0.00 H new ATOM 0 HA GLU A 25 35.350 6.986 6.110 1.00 0.00 H new ATOM 0 HB2 GLU A 25 34.086 4.700 5.928 1.00 0.00 H new ATOM 0 HB3 GLU A 25 34.731 4.628 4.301 1.00 0.00 H new ATOM 0 HG2 GLU A 25 37.028 4.741 5.107 1.00 0.00 H new ATOM 0 HG3 GLU A 25 36.508 5.159 6.728 1.00 0.00 H new ATOM 387 N ALA A 26 34.902 7.481 2.974 1.00 0.00 N ATOM 388 CA ALA A 26 35.516 7.958 1.742 1.00 0.00 C ATOM 389 C ALA A 26 36.394 9.169 2.033 1.00 0.00 C ATOM 390 O ALA A 26 37.349 9.447 1.307 1.00 0.00 O ATOM 391 CB ALA A 26 34.436 8.338 0.726 1.00 0.00 C ATOM 0 H ALA A 26 33.883 7.516 2.983 1.00 0.00 H new ATOM 0 HA ALA A 26 36.131 7.160 1.326 1.00 0.00 H new ATOM 0 HB1 ALA A 26 34.907 8.693 -0.190 1.00 0.00 H new ATOM 0 HB2 ALA A 26 33.822 7.465 0.504 1.00 0.00 H new ATOM 0 HB3 ALA A 26 33.808 9.127 1.140 1.00 0.00 H new