USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=6 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 52:sc= 0.123 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot -165:sc= -0.367 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 1 15.222 -22.360 -4.066 1.00 0.00 N ATOM 8 CA SER A 1 15.499 -21.945 -2.696 1.00 0.00 C ATOM 9 C SER A 1 16.594 -20.887 -2.675 1.00 0.00 C ATOM 10 O SER A 1 16.374 -19.756 -2.241 1.00 0.00 O ATOM 11 CB SER A 1 15.929 -23.150 -1.860 1.00 0.00 C ATOM 12 OG SER A 1 16.806 -22.717 -0.827 1.00 0.00 O ATOM 0 H1 SER A 1 14.473 -23.082 -4.065 1.00 0.00 H new ATOM 0 H2 SER A 1 14.910 -21.538 -4.621 1.00 0.00 H new ATOM 0 H3 SER A 1 16.085 -22.757 -4.490 1.00 0.00 H new ATOM 0 HA SER A 1 14.590 -21.520 -2.271 1.00 0.00 H new ATOM 0 HB2 SER A 1 15.055 -23.639 -1.430 1.00 0.00 H new ATOM 0 HB3 SER A 1 16.427 -23.886 -2.491 1.00 0.00 H new ATOM 0 HG SER A 1 17.082 -23.487 -0.288 1.00 0.00 H new ATOM 18 N ASP A 2 17.770 -21.264 -3.153 1.00 0.00 N ATOM 19 CA ASP A 2 18.902 -20.346 -3.196 1.00 0.00 C ATOM 20 C ASP A 2 18.572 -19.124 -4.049 1.00 0.00 C ATOM 21 O ASP A 2 18.983 -18.007 -3.736 1.00 0.00 O ATOM 22 CB ASP A 2 20.129 -21.054 -3.772 1.00 0.00 C ATOM 23 CG ASP A 2 19.890 -22.559 -3.817 1.00 0.00 C ATOM 24 OD1 ASP A 2 19.956 -23.182 -2.771 1.00 0.00 O ATOM 25 OD2 ASP A 2 19.643 -23.067 -4.899 1.00 0.00 O ATOM 0 H ASP A 2 17.967 -22.197 -3.516 1.00 0.00 H new ATOM 0 HA ASP A 2 19.116 -20.018 -2.179 1.00 0.00 H new ATOM 0 HB2 ASP A 2 20.337 -20.681 -4.775 1.00 0.00 H new ATOM 0 HB3 ASP A 2 21.005 -20.835 -3.162 1.00 0.00 H new ATOM 30 N ALA A 3 17.831 -19.345 -5.132 1.00 0.00 N ATOM 31 CA ALA A 3 17.458 -18.254 -6.028 1.00 0.00 C ATOM 32 C ALA A 3 16.770 -17.131 -5.258 1.00 0.00 C ATOM 33 O ALA A 3 16.791 -15.976 -5.680 1.00 0.00 O ATOM 34 CB ALA A 3 16.523 -18.769 -7.124 1.00 0.00 C ATOM 0 H ALA A 3 17.480 -20.262 -5.409 1.00 0.00 H new ATOM 0 HA ALA A 3 18.368 -17.862 -6.482 1.00 0.00 H new ATOM 0 HB1 ALA A 3 16.251 -17.947 -7.786 1.00 0.00 H new ATOM 0 HB2 ALA A 3 17.028 -19.546 -7.698 1.00 0.00 H new ATOM 0 HB3 ALA A 3 15.622 -19.182 -6.670 1.00 0.00 H new ATOM 40 N ALA A 4 16.161 -17.477 -4.129 1.00 0.00 N ATOM 41 CA ALA A 4 15.472 -16.486 -3.313 1.00 0.00 C ATOM 42 C ALA A 4 16.338 -15.240 -3.147 1.00 0.00 C ATOM 43 O ALA A 4 15.837 -14.160 -2.841 1.00 0.00 O ATOM 44 CB ALA A 4 15.146 -17.074 -1.939 1.00 0.00 C ATOM 0 H ALA A 4 16.131 -18.428 -3.761 1.00 0.00 H new ATOM 0 HA ALA A 4 14.545 -16.208 -3.814 1.00 0.00 H new ATOM 0 HB1 ALA A 4 14.631 -16.326 -1.336 1.00 0.00 H new ATOM 0 HB2 ALA A 4 14.505 -17.947 -2.060 1.00 0.00 H new ATOM 0 HB3 ALA A 4 16.070 -17.368 -1.441 1.00 0.00 H new ATOM 50 N VAL A 5 17.639 -15.400 -3.360 1.00 0.00 N ATOM 51 CA VAL A 5 18.563 -14.285 -3.239 1.00 0.00 C ATOM 52 C VAL A 5 18.048 -13.095 -4.033 1.00 0.00 C ATOM 53 O VAL A 5 18.169 -11.950 -3.600 1.00 0.00 O ATOM 54 CB VAL A 5 19.946 -14.689 -3.748 1.00 0.00 C ATOM 55 CG1 VAL A 5 19.849 -15.101 -5.219 1.00 0.00 C ATOM 56 CG2 VAL A 5 20.904 -13.502 -3.612 1.00 0.00 C ATOM 0 H VAL A 5 18.073 -16.287 -3.616 1.00 0.00 H new ATOM 0 HA VAL A 5 18.641 -14.006 -2.188 1.00 0.00 H new ATOM 0 HB VAL A 5 20.319 -15.528 -3.161 1.00 0.00 H new ATOM 0 HG11 VAL A 5 20.836 -15.389 -5.582 1.00 0.00 H new ATOM 0 HG12 VAL A 5 19.166 -15.945 -5.316 1.00 0.00 H new ATOM 0 HG13 VAL A 5 19.476 -14.263 -5.808 1.00 0.00 H new ATOM 0 HG21 VAL A 5 21.891 -13.788 -3.975 1.00 0.00 H new ATOM 0 HG22 VAL A 5 20.530 -12.664 -4.200 1.00 0.00 H new ATOM 0 HG23 VAL A 5 20.973 -13.208 -2.565 1.00 0.00 H new ATOM 66 N ASP A 6 17.453 -13.373 -5.189 1.00 0.00 N ATOM 67 CA ASP A 6 16.908 -12.304 -6.009 1.00 0.00 C ATOM 68 C ASP A 6 15.896 -11.526 -5.188 1.00 0.00 C ATOM 69 O ASP A 6 15.848 -10.297 -5.234 1.00 0.00 O ATOM 70 CB ASP A 6 16.230 -12.883 -7.254 1.00 0.00 C ATOM 71 CG ASP A 6 15.376 -14.086 -6.869 1.00 0.00 C ATOM 72 OD1 ASP A 6 14.843 -14.084 -5.772 1.00 0.00 O ATOM 73 OD2 ASP A 6 15.269 -14.994 -7.678 1.00 0.00 O ATOM 0 H ASP A 6 17.339 -14.312 -5.571 1.00 0.00 H new ATOM 0 HA ASP A 6 17.714 -11.644 -6.330 1.00 0.00 H new ATOM 0 HB2 ASP A 6 15.609 -12.122 -7.727 1.00 0.00 H new ATOM 0 HB3 ASP A 6 16.983 -13.180 -7.984 1.00 0.00 H new ATOM 78 N THR A 7 15.116 -12.257 -4.400 1.00 0.00 N ATOM 79 CA THR A 7 14.138 -11.632 -3.527 1.00 0.00 C ATOM 80 C THR A 7 14.866 -10.741 -2.532 1.00 0.00 C ATOM 81 O THR A 7 14.387 -9.667 -2.169 1.00 0.00 O ATOM 82 CB THR A 7 13.329 -12.695 -2.778 1.00 0.00 C ATOM 83 OG1 THR A 7 12.731 -13.581 -3.714 1.00 0.00 O ATOM 84 CG2 THR A 7 12.240 -12.016 -1.946 1.00 0.00 C ATOM 0 H THR A 7 15.143 -13.275 -4.350 1.00 0.00 H new ATOM 0 HA THR A 7 13.449 -11.037 -4.126 1.00 0.00 H new ATOM 0 HB THR A 7 13.990 -13.257 -2.118 1.00 0.00 H new ATOM 0 HG1 THR A 7 13.415 -13.914 -4.332 1.00 0.00 H new ATOM 0 HG21 THR A 7 11.664 -12.773 -1.413 1.00 0.00 H new ATOM 0 HG22 THR A 7 12.701 -11.338 -1.228 1.00 0.00 H new ATOM 0 HG23 THR A 7 11.578 -11.453 -2.604 1.00 0.00 H new ATOM 92 N SER A 8 16.039 -11.202 -2.098 1.00 0.00 N ATOM 93 CA SER A 8 16.840 -10.445 -1.145 1.00 0.00 C ATOM 94 C SER A 8 17.012 -9.005 -1.614 1.00 0.00 C ATOM 95 O SER A 8 17.009 -8.077 -0.809 1.00 0.00 O ATOM 96 CB SER A 8 18.213 -11.097 -0.981 1.00 0.00 C ATOM 97 OG SER A 8 18.787 -10.679 0.250 1.00 0.00 O ATOM 0 H SER A 8 16.450 -12.089 -2.390 1.00 0.00 H new ATOM 0 HA SER A 8 16.322 -10.444 -0.186 1.00 0.00 H new ATOM 0 HB2 SER A 8 18.118 -12.183 -1.001 1.00 0.00 H new ATOM 0 HB3 SER A 8 18.862 -10.819 -1.811 1.00 0.00 H new ATOM 0 HG SER A 8 19.667 -11.096 0.359 1.00 0.00 H new ATOM 103 N SER A 9 17.162 -8.825 -2.920 1.00 0.00 N ATOM 104 CA SER A 9 17.335 -7.489 -3.480 1.00 0.00 C ATOM 105 C SER A 9 16.253 -6.548 -2.958 1.00 0.00 C ATOM 106 O SER A 9 16.419 -5.328 -2.973 1.00 0.00 O ATOM 107 CB SER A 9 17.276 -7.545 -5.006 1.00 0.00 C ATOM 108 OG SER A 9 18.457 -6.963 -5.543 1.00 0.00 O ATOM 0 H SER A 9 17.168 -9.579 -3.607 1.00 0.00 H new ATOM 0 HA SER A 9 18.310 -7.111 -3.173 1.00 0.00 H new ATOM 0 HB2 SER A 9 17.181 -8.578 -5.340 1.00 0.00 H new ATOM 0 HB3 SER A 9 16.397 -7.011 -5.367 1.00 0.00 H new ATOM 0 HG SER A 9 18.423 -6.999 -6.522 1.00 0.00 H new ATOM 114 N GLU A 10 15.145 -7.124 -2.499 1.00 0.00 N ATOM 115 CA GLU A 10 14.042 -6.327 -1.975 1.00 0.00 C ATOM 116 C GLU A 10 14.436 -5.665 -0.658 1.00 0.00 C ATOM 117 O GLU A 10 14.047 -4.531 -0.380 1.00 0.00 O ATOM 118 CB GLU A 10 12.814 -7.212 -1.755 1.00 0.00 C ATOM 119 CG GLU A 10 11.659 -6.362 -1.220 1.00 0.00 C ATOM 120 CD GLU A 10 10.357 -7.152 -1.279 1.00 0.00 C ATOM 121 OE1 GLU A 10 10.321 -8.241 -0.730 1.00 0.00 O ATOM 122 OE2 GLU A 10 9.413 -6.658 -1.874 1.00 0.00 O ATOM 0 H GLU A 10 14.988 -8.132 -2.479 1.00 0.00 H new ATOM 0 HA GLU A 10 13.804 -5.551 -2.702 1.00 0.00 H new ATOM 0 HB2 GLU A 10 12.525 -7.689 -2.691 1.00 0.00 H new ATOM 0 HB3 GLU A 10 13.049 -8.009 -1.050 1.00 0.00 H new ATOM 0 HG2 GLU A 10 11.864 -6.060 -0.193 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.566 -5.449 -1.808 1.00 0.00 H new ATOM 129 N ILE A 11 15.210 -6.383 0.146 1.00 0.00 N ATOM 130 CA ILE A 11 15.654 -5.855 1.432 1.00 0.00 C ATOM 131 C ILE A 11 16.894 -4.985 1.253 1.00 0.00 C ATOM 132 O ILE A 11 17.667 -4.786 2.189 1.00 0.00 O ATOM 133 CB ILE A 11 15.963 -7.007 2.395 1.00 0.00 C ATOM 134 CG1 ILE A 11 15.922 -6.489 3.834 1.00 0.00 C ATOM 135 CG2 ILE A 11 17.356 -7.572 2.102 1.00 0.00 C ATOM 136 CD1 ILE A 11 16.401 -7.586 4.785 1.00 0.00 C ATOM 0 H ILE A 11 15.541 -7.324 -0.066 1.00 0.00 H new ATOM 0 HA ILE A 11 14.854 -5.243 1.849 1.00 0.00 H new ATOM 0 HB ILE A 11 15.220 -7.794 2.263 1.00 0.00 H new ATOM 0 HG12 ILE A 11 16.554 -5.606 3.932 1.00 0.00 H new ATOM 0 HG13 ILE A 11 14.908 -6.185 4.094 1.00 0.00 H new ATOM 0 HG21 ILE A 11 17.569 -8.390 2.790 1.00 0.00 H new ATOM 0 HG22 ILE A 11 17.391 -7.941 1.077 1.00 0.00 H new ATOM 0 HG23 ILE A 11 18.101 -6.787 2.230 1.00 0.00 H new ATOM 0 HD11 ILE A 11 16.372 -7.217 5.810 1.00 0.00 H new ATOM 0 HD12 ILE A 11 15.751 -8.456 4.694 1.00 0.00 H new ATOM 0 HD13 ILE A 11 17.422 -7.868 4.530 1.00 0.00 H new ATOM 148 N THR A 12 17.078 -4.474 0.040 1.00 0.00 N ATOM 149 CA THR A 12 18.229 -3.631 -0.257 1.00 0.00 C ATOM 150 C THR A 12 17.875 -2.153 -0.116 1.00 0.00 C ATOM 151 O THR A 12 18.756 -1.293 -0.116 1.00 0.00 O ATOM 152 CB THR A 12 18.719 -3.903 -1.681 1.00 0.00 C ATOM 153 OG1 THR A 12 19.003 -5.288 -1.825 1.00 0.00 O ATOM 154 CG2 THR A 12 19.985 -3.091 -1.955 1.00 0.00 C ATOM 0 H THR A 12 16.449 -4.628 -0.748 1.00 0.00 H new ATOM 0 HA THR A 12 19.018 -3.870 0.456 1.00 0.00 H new ATOM 0 HB THR A 12 17.945 -3.613 -2.392 1.00 0.00 H new ATOM 0 HG1 THR A 12 19.532 -5.431 -2.637 1.00 0.00 H new ATOM 0 HG21 THR A 12 20.331 -3.287 -2.970 1.00 0.00 H new ATOM 0 HG22 THR A 12 19.767 -2.029 -1.845 1.00 0.00 H new ATOM 0 HG23 THR A 12 20.761 -3.377 -1.245 1.00 0.00 H new ATOM 162 N THR A 13 16.582 -1.863 -0.003 1.00 0.00 N ATOM 163 CA THR A 13 16.131 -0.480 0.128 1.00 0.00 C ATOM 164 C THR A 13 16.809 0.206 1.311 1.00 0.00 C ATOM 165 O THR A 13 17.335 1.311 1.177 1.00 0.00 O ATOM 166 CB THR A 13 14.611 -0.435 0.305 1.00 0.00 C ATOM 167 OG1 THR A 13 13.987 -0.990 -0.845 1.00 0.00 O ATOM 168 CG2 THR A 13 14.159 1.017 0.480 1.00 0.00 C ATOM 0 H THR A 13 15.835 -2.558 0.001 1.00 0.00 H new ATOM 0 HA THR A 13 16.404 0.052 -0.783 1.00 0.00 H new ATOM 0 HB THR A 13 14.330 -1.010 1.187 1.00 0.00 H new ATOM 0 HG1 THR A 13 13.014 -0.964 -0.734 1.00 0.00 H new ATOM 0 HG21 THR A 13 13.077 1.049 0.606 1.00 0.00 H new ATOM 0 HG22 THR A 13 14.639 1.444 1.360 1.00 0.00 H new ATOM 0 HG23 THR A 13 14.439 1.594 -0.402 1.00 0.00 H new ATOM 176 N LYS A 14 16.795 -0.449 2.468 1.00 0.00 N ATOM 177 CA LYS A 14 17.417 0.121 3.658 1.00 0.00 C ATOM 178 C LYS A 14 18.932 0.049 3.549 1.00 0.00 C ATOM 179 O LYS A 14 19.641 0.923 4.042 1.00 0.00 O ATOM 180 CB LYS A 14 16.955 -0.631 4.908 1.00 0.00 C ATOM 181 CG LYS A 14 15.443 -0.465 5.079 1.00 0.00 C ATOM 182 CD LYS A 14 15.121 -0.225 6.558 1.00 0.00 C ATOM 183 CE LYS A 14 13.712 -0.734 6.867 1.00 0.00 C ATOM 184 NZ LYS A 14 13.801 -2.039 7.584 1.00 0.00 N ATOM 0 H LYS A 14 16.365 -1.364 2.606 1.00 0.00 H new ATOM 0 HA LYS A 14 17.116 1.166 3.737 1.00 0.00 H new ATOM 0 HB2 LYS A 14 17.207 -1.688 4.823 1.00 0.00 H new ATOM 0 HB3 LYS A 14 17.474 -0.249 5.787 1.00 0.00 H new ATOM 0 HG2 LYS A 14 15.088 0.372 4.478 1.00 0.00 H new ATOM 0 HG3 LYS A 14 14.926 -1.356 4.723 1.00 0.00 H new ATOM 0 HD2 LYS A 14 15.849 -0.737 7.187 1.00 0.00 H new ATOM 0 HD3 LYS A 14 15.193 0.838 6.788 1.00 0.00 H new ATOM 0 HE2 LYS A 14 13.177 -0.007 7.478 1.00 0.00 H new ATOM 0 HE3 LYS A 14 13.146 -0.852 5.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 12.843 -2.386 7.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 14.296 -2.731 6.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 14.326 -1.912 8.473 1.00 0.00 H new ATOM 198 N ASP A 15 19.423 -0.990 2.887 1.00 0.00 N ATOM 199 CA ASP A 15 20.858 -1.148 2.708 1.00 0.00 C ATOM 200 C ASP A 15 21.389 -0.033 1.827 1.00 0.00 C ATOM 201 O ASP A 15 22.552 0.358 1.933 1.00 0.00 O ATOM 202 CB ASP A 15 21.164 -2.487 2.057 1.00 0.00 C ATOM 203 CG ASP A 15 20.760 -3.629 2.982 1.00 0.00 C ATOM 204 OD1 ASP A 15 20.196 -3.349 4.027 1.00 0.00 O ATOM 205 OD2 ASP A 15 21.019 -4.769 2.632 1.00 0.00 O ATOM 0 H ASP A 15 18.856 -1.728 2.470 1.00 0.00 H new ATOM 0 HA ASP A 15 21.338 -1.107 3.686 1.00 0.00 H new ATOM 0 HB2 ASP A 15 20.629 -2.570 1.111 1.00 0.00 H new ATOM 0 HB3 ASP A 15 22.228 -2.554 1.829 1.00 0.00 H new ATOM 210 N LEU A 16 20.525 0.485 0.963 1.00 0.00 N ATOM 211 CA LEU A 16 20.919 1.565 0.079 1.00 0.00 C ATOM 212 C LEU A 16 21.514 2.676 0.920 1.00 0.00 C ATOM 213 O LEU A 16 22.404 3.404 0.482 1.00 0.00 O ATOM 214 CB LEU A 16 19.702 2.089 -0.688 1.00 0.00 C ATOM 215 CG LEU A 16 19.956 1.990 -2.192 1.00 0.00 C ATOM 216 CD1 LEU A 16 18.674 2.343 -2.950 1.00 0.00 C ATOM 217 CD2 LEU A 16 21.064 2.969 -2.586 1.00 0.00 C ATOM 0 H LEU A 16 19.558 0.176 0.859 1.00 0.00 H new ATOM 0 HA LEU A 16 21.652 1.205 -0.643 1.00 0.00 H new ATOM 0 HB2 LEU A 16 18.816 1.513 -0.421 1.00 0.00 H new ATOM 0 HB3 LEU A 16 19.504 3.124 -0.411 1.00 0.00 H new ATOM 0 HG LEU A 16 20.260 0.974 -2.443 1.00 0.00 H new ATOM 0 HD11 LEU A 16 18.854 2.273 -4.023 1.00 0.00 H new ATOM 0 HD12 LEU A 16 17.882 1.649 -2.669 1.00 0.00 H new ATOM 0 HD13 LEU A 16 18.371 3.360 -2.699 1.00 0.00 H new ATOM 0 HD21 LEU A 16 21.246 2.900 -3.658 1.00 0.00 H new ATOM 0 HD22 LEU A 16 20.758 3.985 -2.335 1.00 0.00 H new ATOM 0 HD23 LEU A 16 21.978 2.721 -2.046 1.00 0.00 H new ATOM 229 N LYS A 17 21.021 2.781 2.148 1.00 0.00 N ATOM 230 CA LYS A 17 21.522 3.790 3.070 1.00 0.00 C ATOM 231 C LYS A 17 22.933 3.430 3.513 1.00 0.00 C ATOM 232 O LYS A 17 23.800 4.295 3.632 1.00 0.00 O ATOM 233 CB LYS A 17 20.608 3.899 4.292 1.00 0.00 C ATOM 234 CG LYS A 17 21.336 4.659 5.402 1.00 0.00 C ATOM 235 CD LYS A 17 20.322 5.169 6.430 1.00 0.00 C ATOM 236 CE LYS A 17 20.293 6.699 6.405 1.00 0.00 C ATOM 237 NZ LYS A 17 21.457 7.232 7.169 1.00 0.00 N ATOM 0 H LYS A 17 20.283 2.186 2.525 1.00 0.00 H new ATOM 0 HA LYS A 17 21.538 4.752 2.558 1.00 0.00 H new ATOM 0 HB2 LYS A 17 19.686 4.416 4.026 1.00 0.00 H new ATOM 0 HB3 LYS A 17 20.327 2.905 4.640 1.00 0.00 H new ATOM 0 HG2 LYS A 17 22.062 4.007 5.886 1.00 0.00 H new ATOM 0 HG3 LYS A 17 21.892 5.496 4.979 1.00 0.00 H new ATOM 0 HD2 LYS A 17 19.332 4.772 6.207 1.00 0.00 H new ATOM 0 HD3 LYS A 17 20.590 4.816 7.426 1.00 0.00 H new ATOM 0 HE2 LYS A 17 20.325 7.057 5.376 1.00 0.00 H new ATOM 0 HE3 LYS A 17 19.362 7.063 6.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 21.437 8.272 7.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 21.407 6.901 8.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 22.340 6.896 6.735 1.00 0.00 H new ATOM 251 N GLU A 18 23.151 2.143 3.753 1.00 0.00 N ATOM 252 CA GLU A 18 24.457 1.663 4.181 1.00 0.00 C ATOM 253 C GLU A 18 25.467 1.795 3.049 1.00 0.00 C ATOM 254 O GLU A 18 26.602 2.223 3.262 1.00 0.00 O ATOM 255 CB GLU A 18 24.359 0.200 4.616 1.00 0.00 C ATOM 256 CG GLU A 18 24.050 0.135 6.113 1.00 0.00 C ATOM 257 CD GLU A 18 25.198 0.746 6.909 1.00 0.00 C ATOM 258 OE1 GLU A 18 26.140 0.027 7.198 1.00 0.00 O ATOM 259 OE2 GLU A 18 25.118 1.924 7.216 1.00 0.00 O ATOM 0 H GLU A 18 22.442 1.416 3.659 1.00 0.00 H new ATOM 0 HA GLU A 18 24.791 2.268 5.024 1.00 0.00 H new ATOM 0 HB2 GLU A 18 23.578 -0.308 4.050 1.00 0.00 H new ATOM 0 HB3 GLU A 18 25.294 -0.318 4.404 1.00 0.00 H new ATOM 0 HG2 GLU A 18 23.124 0.670 6.325 1.00 0.00 H new ATOM 0 HG3 GLU A 18 23.897 -0.901 6.417 1.00 0.00 H new ATOM 266 N LYS A 19 25.046 1.433 1.843 1.00 0.00 N ATOM 267 CA LYS A 19 25.923 1.524 0.683 1.00 0.00 C ATOM 268 C LYS A 19 26.354 2.968 0.470 1.00 0.00 C ATOM 269 O LYS A 19 27.504 3.238 0.129 1.00 0.00 O ATOM 270 CB LYS A 19 25.207 1.003 -0.566 1.00 0.00 C ATOM 271 CG LYS A 19 26.159 1.048 -1.763 1.00 0.00 C ATOM 272 CD LYS A 19 26.775 -0.336 -1.979 1.00 0.00 C ATOM 273 CE LYS A 19 27.757 -0.284 -3.153 1.00 0.00 C ATOM 274 NZ LYS A 19 29.134 -0.041 -2.639 1.00 0.00 N ATOM 0 H LYS A 19 24.111 1.077 1.644 1.00 0.00 H new ATOM 0 HA LYS A 19 26.806 0.911 0.862 1.00 0.00 H new ATOM 0 HB2 LYS A 19 24.863 -0.018 -0.401 1.00 0.00 H new ATOM 0 HB3 LYS A 19 24.323 1.608 -0.769 1.00 0.00 H new ATOM 0 HG2 LYS A 19 25.621 1.362 -2.657 1.00 0.00 H new ATOM 0 HG3 LYS A 19 26.944 1.784 -1.589 1.00 0.00 H new ATOM 0 HD2 LYS A 19 27.290 -0.661 -1.075 1.00 0.00 H new ATOM 0 HD3 LYS A 19 25.991 -1.067 -2.179 1.00 0.00 H new ATOM 0 HE2 LYS A 19 27.725 -1.221 -3.709 1.00 0.00 H new ATOM 0 HE3 LYS A 19 27.471 0.508 -3.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 29.801 -0.006 -3.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 29.159 0.864 -2.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 29.405 -0.811 -1.995 1.00 0.00 H new ATOM 288 N LYS A 20 25.429 3.895 0.693 1.00 0.00 N ATOM 289 CA LYS A 20 25.743 5.307 0.543 1.00 0.00 C ATOM 290 C LYS A 20 26.599 5.755 1.714 1.00 0.00 C ATOM 291 O LYS A 20 27.430 6.654 1.584 1.00 0.00 O ATOM 292 CB LYS A 20 24.459 6.135 0.492 1.00 0.00 C ATOM 293 CG LYS A 20 24.670 7.349 -0.416 1.00 0.00 C ATOM 294 CD LYS A 20 23.763 8.492 0.044 1.00 0.00 C ATOM 295 CE LYS A 20 24.469 9.293 1.138 1.00 0.00 C ATOM 296 NZ LYS A 20 23.649 10.487 1.489 1.00 0.00 N ATOM 0 H LYS A 20 24.469 3.696 0.974 1.00 0.00 H new ATOM 0 HA LYS A 20 26.288 5.456 -0.389 1.00 0.00 H new ATOM 0 HB2 LYS A 20 23.636 5.526 0.118 1.00 0.00 H new ATOM 0 HB3 LYS A 20 24.184 6.461 1.495 1.00 0.00 H new ATOM 0 HG2 LYS A 20 25.713 7.663 -0.385 1.00 0.00 H new ATOM 0 HG3 LYS A 20 24.447 7.087 -1.450 1.00 0.00 H new ATOM 0 HD2 LYS A 20 23.522 9.140 -0.798 1.00 0.00 H new ATOM 0 HD3 LYS A 20 22.821 8.094 0.420 1.00 0.00 H new ATOM 0 HE2 LYS A 20 24.619 8.670 2.020 1.00 0.00 H new ATOM 0 HE3 LYS A 20 25.456 9.604 0.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 24.130 11.032 2.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 23.527 11.084 0.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 22.717 10.179 1.833 1.00 0.00 H new ATOM 310 N GLU A 21 26.397 5.109 2.857 1.00 0.00 N ATOM 311 CA GLU A 21 27.165 5.436 4.049 1.00 0.00 C ATOM 312 C GLU A 21 28.651 5.244 3.777 1.00 0.00 C ATOM 313 O GLU A 21 29.489 5.947 4.341 1.00 0.00 O ATOM 314 CB GLU A 21 26.739 4.545 5.219 1.00 0.00 C ATOM 315 CG GLU A 21 27.451 5.008 6.493 1.00 0.00 C ATOM 316 CD GLU A 21 26.725 4.474 7.723 1.00 0.00 C ATOM 317 OE1 GLU A 21 25.519 4.309 7.649 1.00 0.00 O ATOM 318 OE2 GLU A 21 27.387 4.240 8.722 1.00 0.00 O ATOM 0 H GLU A 21 25.714 4.362 2.982 1.00 0.00 H new ATOM 0 HA GLU A 21 26.975 6.477 4.310 1.00 0.00 H new ATOM 0 HB2 GLU A 21 25.659 4.594 5.354 1.00 0.00 H new ATOM 0 HB3 GLU A 21 26.987 3.505 5.008 1.00 0.00 H new ATOM 0 HG2 GLU A 21 28.483 4.658 6.490 1.00 0.00 H new ATOM 0 HG3 GLU A 21 27.484 6.097 6.525 1.00 0.00 H new ATOM 325 N VAL A 22 28.975 4.291 2.905 1.00 0.00 N ATOM 326 CA VAL A 22 30.370 4.033 2.573 1.00 0.00 C ATOM 327 C VAL A 22 31.055 5.326 2.152 1.00 0.00 C ATOM 328 O VAL A 22 32.250 5.510 2.387 1.00 0.00 O ATOM 329 CB VAL A 22 30.470 3.004 1.445 1.00 0.00 C ATOM 330 CG1 VAL A 22 29.526 1.835 1.736 1.00 0.00 C ATOM 331 CG2 VAL A 22 30.080 3.658 0.117 1.00 0.00 C ATOM 0 H VAL A 22 28.301 3.695 2.424 1.00 0.00 H new ATOM 0 HA VAL A 22 30.868 3.635 3.457 1.00 0.00 H new ATOM 0 HB VAL A 22 31.494 2.637 1.380 1.00 0.00 H new ATOM 0 HG11 VAL A 22 29.597 1.102 0.933 1.00 0.00 H new ATOM 0 HG12 VAL A 22 29.806 1.367 2.680 1.00 0.00 H new ATOM 0 HG13 VAL A 22 28.502 2.202 1.803 1.00 0.00 H new ATOM 0 HG21 VAL A 22 30.152 2.924 -0.685 1.00 0.00 H new ATOM 0 HG22 VAL A 22 29.056 4.027 0.180 1.00 0.00 H new ATOM 0 HG23 VAL A 22 30.754 4.489 -0.091 1.00 0.00 H new ATOM 341 N VAL A 23 30.293 6.226 1.535 1.00 0.00 N ATOM 342 CA VAL A 23 30.852 7.500 1.103 1.00 0.00 C ATOM 343 C VAL A 23 31.416 8.252 2.300 1.00 0.00 C ATOM 344 O VAL A 23 32.458 8.899 2.204 1.00 0.00 O ATOM 345 CB VAL A 23 29.780 8.345 0.409 1.00 0.00 C ATOM 346 CG1 VAL A 23 29.026 7.482 -0.604 1.00 0.00 C ATOM 347 CG2 VAL A 23 28.797 8.882 1.453 1.00 0.00 C ATOM 0 H VAL A 23 29.303 6.099 1.326 1.00 0.00 H new ATOM 0 HA VAL A 23 31.656 7.307 0.393 1.00 0.00 H new ATOM 0 HB VAL A 23 30.254 9.180 -0.107 1.00 0.00 H new ATOM 0 HG11 VAL A 23 28.263 8.084 -1.098 1.00 0.00 H new ATOM 0 HG12 VAL A 23 29.725 7.100 -1.348 1.00 0.00 H new ATOM 0 HG13 VAL A 23 28.552 6.646 -0.089 1.00 0.00 H new ATOM 0 HG21 VAL A 23 28.034 9.483 0.959 1.00 0.00 H new ATOM 0 HG22 VAL A 23 28.323 8.047 1.970 1.00 0.00 H new ATOM 0 HG23 VAL A 23 29.333 9.498 2.175 1.00 0.00 H new ATOM 357 N GLU A 24 30.732 8.145 3.434 1.00 0.00 N ATOM 358 CA GLU A 24 31.189 8.806 4.646 1.00 0.00 C ATOM 359 C GLU A 24 32.574 8.295 5.014 1.00 0.00 C ATOM 360 O GLU A 24 33.426 9.052 5.480 1.00 0.00 O ATOM 361 CB GLU A 24 30.219 8.535 5.795 1.00 0.00 C ATOM 362 CG GLU A 24 28.921 9.313 5.562 1.00 0.00 C ATOM 363 CD GLU A 24 28.944 10.619 6.349 1.00 0.00 C ATOM 364 OE1 GLU A 24 30.028 11.073 6.678 1.00 0.00 O ATOM 365 OE2 GLU A 24 27.876 11.148 6.612 1.00 0.00 O ATOM 0 H GLU A 24 29.868 7.612 3.537 1.00 0.00 H new ATOM 0 HA GLU A 24 31.232 9.880 4.468 1.00 0.00 H new ATOM 0 HB2 GLU A 24 30.008 7.468 5.863 1.00 0.00 H new ATOM 0 HB3 GLU A 24 30.669 8.832 6.742 1.00 0.00 H new ATOM 0 HG2 GLU A 24 28.799 9.522 4.499 1.00 0.00 H new ATOM 0 HG3 GLU A 24 28.066 8.710 5.868 1.00 0.00 H new ATOM 372 N GLU A 25 32.794 7.004 4.788 1.00 0.00 N ATOM 373 CA GLU A 25 34.084 6.399 5.084 1.00 0.00 C ATOM 374 C GLU A 25 35.182 7.158 4.352 1.00 0.00 C ATOM 375 O GLU A 25 36.362 7.035 4.676 1.00 0.00 O ATOM 376 CB GLU A 25 34.090 4.932 4.644 1.00 0.00 C ATOM 377 CG GLU A 25 35.136 4.156 5.449 1.00 0.00 C ATOM 378 CD GLU A 25 34.446 3.219 6.436 1.00 0.00 C ATOM 379 OE1 GLU A 25 33.326 3.514 6.817 1.00 0.00 O ATOM 380 OE2 GLU A 25 35.049 2.221 6.795 1.00 0.00 O ATOM 0 H GLU A 25 32.101 6.362 4.404 1.00 0.00 H new ATOM 0 HA GLU A 25 34.262 6.447 6.158 1.00 0.00 H new ATOM 0 HB2 GLU A 25 33.103 4.493 4.793 1.00 0.00 H new ATOM 0 HB3 GLU A 25 34.312 4.863 3.579 1.00 0.00 H new ATOM 0 HG2 GLU A 25 35.773 3.583 4.776 1.00 0.00 H new ATOM 0 HG3 GLU A 25 35.783 4.850 5.986 1.00 0.00 H new ATOM 387 N ALA A 26 34.775 7.945 3.360 1.00 0.00 N ATOM 388 CA ALA A 26 35.725 8.729 2.578 1.00 0.00 C ATOM 389 C ALA A 26 36.639 9.536 3.495 1.00 0.00 C ATOM 390 O ALA A 26 37.832 9.678 3.231 1.00 0.00 O ATOM 391 CB ALA A 26 34.975 9.674 1.639 1.00 0.00 C ATOM 0 H ALA A 26 33.800 8.056 3.080 1.00 0.00 H new ATOM 0 HA ALA A 26 36.335 8.043 1.990 1.00 0.00 H new ATOM 0 HB1 ALA A 26 35.692 10.255 1.059 1.00 0.00 H new ATOM 0 HB2 ALA A 26 34.348 9.093 0.963 1.00 0.00 H new ATOM 0 HB3 ALA A 26 34.350 10.348 2.224 1.00 0.00 H new