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+ 177:sc= -0.144 (180deg=-0.164) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -85:sc= 0.612 USER MOD Single : A 9 SER OG : rot 88:sc= 0.8 USER MOD Single : A 12 THR OG1 : rot -14:sc= 1.03 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -156:sc= -0.181 (180deg=-1.41) USER MOD Single : A 17 LYS NZ :NH3+ -157:sc= -0.3 (180deg=-0.828) 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 12.715 17.483 -2.620 1.00 0.00 N ATOM 8 CA SER A 1 12.844 16.038 -2.774 1.00 0.00 C ATOM 9 C SER A 1 12.108 15.312 -1.655 1.00 0.00 C ATOM 10 O SER A 1 12.227 14.095 -1.509 1.00 0.00 O ATOM 11 CB SER A 1 14.320 15.640 -2.760 1.00 0.00 C ATOM 12 OG SER A 1 14.709 15.321 -1.430 1.00 0.00 O ATOM 0 H1 SER A 1 13.265 17.962 -3.362 1.00 0.00 H new ATOM 0 H2 SER A 1 11.714 17.753 -2.702 1.00 0.00 H new ATOM 0 H3 SER A 1 13.074 17.766 -1.686 1.00 0.00 H new ATOM 0 HA SER A 1 12.401 15.753 -3.728 1.00 0.00 H new ATOM 0 HB2 SER A 1 14.484 14.784 -3.414 1.00 0.00 H new ATOM 0 HB3 SER A 1 14.932 16.456 -3.144 1.00 0.00 H new ATOM 0 HG SER A 1 15.655 15.064 -1.419 1.00 0.00 H new ATOM 18 N ASP A 2 11.345 16.061 -0.867 1.00 0.00 N ATOM 19 CA ASP A 2 10.595 15.465 0.233 1.00 0.00 C ATOM 20 C ASP A 2 9.755 14.298 -0.272 1.00 0.00 C ATOM 21 O ASP A 2 9.605 13.285 0.410 1.00 0.00 O ATOM 22 CB ASP A 2 9.682 16.512 0.876 1.00 0.00 C ATOM 23 CG ASP A 2 10.404 17.200 2.030 1.00 0.00 C ATOM 24 OD1 ASP A 2 11.566 17.532 1.862 1.00 0.00 O ATOM 25 OD2 ASP A 2 9.785 17.383 3.064 1.00 0.00 O ATOM 0 H ASP A 2 11.230 17.070 -0.967 1.00 0.00 H new ATOM 0 HA ASP A 2 11.303 15.100 0.977 1.00 0.00 H new ATOM 0 HB2 ASP A 2 9.383 17.250 0.132 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.770 16.037 1.239 1.00 0.00 H new ATOM 30 N ALA A 3 9.212 14.448 -1.476 1.00 0.00 N ATOM 31 CA ALA A 3 8.390 13.400 -2.070 1.00 0.00 C ATOM 32 C ALA A 3 9.188 12.108 -2.217 1.00 0.00 C ATOM 33 O ALA A 3 8.629 11.014 -2.163 1.00 0.00 O ATOM 34 CB ALA A 3 7.879 13.851 -3.442 1.00 0.00 C ATOM 0 H ALA A 3 9.325 15.279 -2.056 1.00 0.00 H new ATOM 0 HA ALA A 3 7.542 13.213 -1.412 1.00 0.00 H new ATOM 0 HB1 ALA A 3 7.266 13.063 -3.879 1.00 0.00 H new ATOM 0 HB2 ALA A 3 7.281 14.755 -3.328 1.00 0.00 H new ATOM 0 HB3 ALA A 3 8.726 14.057 -4.096 1.00 0.00 H new ATOM 40 N ALA A 4 10.497 12.245 -2.400 1.00 0.00 N ATOM 41 CA ALA A 4 11.360 11.081 -2.553 1.00 0.00 C ATOM 42 C ALA A 4 11.011 10.020 -1.517 1.00 0.00 C ATOM 43 O ALA A 4 11.232 8.829 -1.730 1.00 0.00 O ATOM 44 CB ALA A 4 12.824 11.494 -2.400 1.00 0.00 C ATOM 0 H ALA A 4 10.980 13.142 -2.446 1.00 0.00 H new ATOM 0 HA ALA A 4 11.207 10.662 -3.548 1.00 0.00 H new ATOM 0 HB1 ALA A 4 13.463 10.619 -2.516 1.00 0.00 H new ATOM 0 HB2 ALA A 4 13.076 12.230 -3.163 1.00 0.00 H new ATOM 0 HB3 ALA A 4 12.978 11.928 -1.412 1.00 0.00 H new ATOM 50 N VAL A 5 10.456 10.459 -0.396 1.00 0.00 N ATOM 51 CA VAL A 5 10.071 9.537 0.660 1.00 0.00 C ATOM 52 C VAL A 5 9.052 8.543 0.127 1.00 0.00 C ATOM 53 O VAL A 5 9.095 7.358 0.459 1.00 0.00 O ATOM 54 CB VAL A 5 9.480 10.302 1.842 1.00 0.00 C ATOM 55 CG1 VAL A 5 9.137 9.322 2.966 1.00 0.00 C ATOM 56 CG2 VAL A 5 10.506 11.319 2.348 1.00 0.00 C ATOM 0 H VAL A 5 10.264 11.441 -0.196 1.00 0.00 H new ATOM 0 HA VAL A 5 10.957 8.999 0.999 1.00 0.00 H new ATOM 0 HB VAL A 5 8.575 10.820 1.526 1.00 0.00 H new ATOM 0 HG11 VAL A 5 8.715 9.869 3.809 1.00 0.00 H new ATOM 0 HG12 VAL A 5 8.410 8.594 2.605 1.00 0.00 H new ATOM 0 HG13 VAL A 5 10.041 8.804 3.285 1.00 0.00 H new ATOM 0 HG21 VAL A 5 10.088 11.868 3.192 1.00 0.00 H new ATOM 0 HG22 VAL A 5 11.409 10.798 2.665 1.00 0.00 H new ATOM 0 HG23 VAL A 5 10.752 12.017 1.548 1.00 0.00 H new ATOM 66 N ASP A 6 8.146 9.026 -0.718 1.00 0.00 N ATOM 67 CA ASP A 6 7.142 8.152 -1.302 1.00 0.00 C ATOM 68 C ASP A 6 7.839 7.061 -2.095 1.00 0.00 C ATOM 69 O ASP A 6 7.450 5.894 -2.052 1.00 0.00 O ATOM 70 CB ASP A 6 6.209 8.946 -2.219 1.00 0.00 C ATOM 71 CG ASP A 6 6.979 9.468 -3.429 1.00 0.00 C ATOM 72 OD1 ASP A 6 7.539 8.656 -4.146 1.00 0.00 O ATOM 73 OD2 ASP A 6 6.992 10.673 -3.622 1.00 0.00 O ATOM 0 H ASP A 6 8.088 10.002 -1.008 1.00 0.00 H new ATOM 0 HA ASP A 6 6.545 7.708 -0.506 1.00 0.00 H new ATOM 0 HB2 ASP A 6 5.385 8.313 -2.548 1.00 0.00 H new ATOM 0 HB3 ASP A 6 5.771 9.780 -1.670 1.00 0.00 H new ATOM 78 N THR A 7 8.898 7.453 -2.794 1.00 0.00 N ATOM 79 CA THR A 7 9.680 6.505 -3.568 1.00 0.00 C ATOM 80 C THR A 7 10.275 5.467 -2.628 1.00 0.00 C ATOM 81 O THR A 7 10.403 4.293 -2.976 1.00 0.00 O ATOM 82 CB THR A 7 10.791 7.234 -4.332 1.00 0.00 C ATOM 83 OG1 THR A 7 10.308 7.618 -5.613 1.00 0.00 O ATOM 84 CG2 THR A 7 12.001 6.313 -4.499 1.00 0.00 C ATOM 0 H THR A 7 9.231 8.416 -2.839 1.00 0.00 H new ATOM 0 HA THR A 7 9.037 6.008 -4.294 1.00 0.00 H new ATOM 0 HB THR A 7 11.091 8.119 -3.771 1.00 0.00 H new ATOM 0 HG1 THR A 7 11.016 8.086 -6.103 1.00 0.00 H new ATOM 0 HG21 THR A 7 12.786 6.839 -5.043 1.00 0.00 H new ATOM 0 HG22 THR A 7 12.373 6.020 -3.517 1.00 0.00 H new ATOM 0 HG23 THR A 7 11.707 5.423 -5.056 1.00 0.00 H new ATOM 92 N SER A 8 10.630 5.917 -1.426 1.00 0.00 N ATOM 93 CA SER A 8 11.203 5.025 -0.425 1.00 0.00 C ATOM 94 C SER A 8 10.414 3.725 -0.362 1.00 0.00 C ATOM 95 O SER A 8 10.890 2.724 0.173 1.00 0.00 O ATOM 96 CB SER A 8 11.193 5.704 0.945 1.00 0.00 C ATOM 97 OG SER A 8 9.917 5.526 1.546 1.00 0.00 O ATOM 0 H SER A 8 10.531 6.887 -1.125 1.00 0.00 H new ATOM 0 HA SER A 8 12.232 4.799 -0.706 1.00 0.00 H new ATOM 0 HB2 SER A 8 11.970 5.279 1.580 1.00 0.00 H new ATOM 0 HB3 SER A 8 11.413 6.766 0.839 1.00 0.00 H new ATOM 0 HG SER A 8 9.309 6.229 1.237 1.00 0.00 H new ATOM 103 N SER A 9 9.207 3.743 -0.917 1.00 0.00 N ATOM 104 CA SER A 9 8.368 2.553 -0.923 1.00 0.00 C ATOM 105 C SER A 9 9.175 1.352 -1.400 1.00 0.00 C ATOM 106 O SER A 9 8.884 0.211 -1.042 1.00 0.00 O ATOM 107 CB SER A 9 7.166 2.761 -1.844 1.00 0.00 C ATOM 108 OG SER A 9 6.191 3.548 -1.173 1.00 0.00 O ATOM 0 H SER A 9 8.792 4.560 -1.364 1.00 0.00 H new ATOM 0 HA SER A 9 8.013 2.369 0.091 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.479 3.255 -2.764 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.740 1.799 -2.128 1.00 0.00 H new ATOM 0 HG SER A 9 6.378 4.498 -1.323 1.00 0.00 H new ATOM 114 N GLU A 10 10.194 1.622 -2.211 1.00 0.00 N ATOM 115 CA GLU A 10 11.043 0.562 -2.732 1.00 0.00 C ATOM 116 C GLU A 10 11.635 -0.251 -1.587 1.00 0.00 C ATOM 117 O GLU A 10 11.981 -1.419 -1.761 1.00 0.00 O ATOM 118 CB GLU A 10 12.172 1.161 -3.574 1.00 0.00 C ATOM 119 CG GLU A 10 11.906 0.892 -5.056 1.00 0.00 C ATOM 120 CD GLU A 10 12.731 1.843 -5.914 1.00 0.00 C ATOM 121 OE1 GLU A 10 13.107 2.888 -5.410 1.00 0.00 O ATOM 122 OE2 GLU A 10 12.977 1.512 -7.062 1.00 0.00 O ATOM 0 H GLU A 10 10.449 2.561 -2.519 1.00 0.00 H new ATOM 0 HA GLU A 10 10.437 -0.094 -3.357 1.00 0.00 H new ATOM 0 HB2 GLU A 10 12.242 2.234 -3.396 1.00 0.00 H new ATOM 0 HB3 GLU A 10 13.128 0.726 -3.281 1.00 0.00 H new ATOM 0 HG2 GLU A 10 12.158 -0.141 -5.298 1.00 0.00 H new ATOM 0 HG3 GLU A 10 10.846 1.020 -5.273 1.00 0.00 H new ATOM 129 N ILE A 11 11.745 0.382 -0.420 1.00 0.00 N ATOM 130 CA ILE A 11 12.293 -0.279 0.764 1.00 0.00 C ATOM 131 C ILE A 11 13.770 -0.611 0.572 1.00 0.00 C ATOM 132 O ILE A 11 14.577 -0.427 1.482 1.00 0.00 O ATOM 133 CB ILE A 11 11.505 -1.555 1.077 1.00 0.00 C ATOM 134 CG1 ILE A 11 10.241 -1.188 1.859 1.00 0.00 C ATOM 135 CG2 ILE A 11 12.366 -2.494 1.921 1.00 0.00 C ATOM 136 CD1 ILE A 11 9.349 -2.423 2.003 1.00 0.00 C ATOM 0 H ILE A 11 11.462 1.350 -0.269 1.00 0.00 H new ATOM 0 HA ILE A 11 12.202 0.409 1.604 1.00 0.00 H new ATOM 0 HB ILE A 11 11.232 -2.052 0.146 1.00 0.00 H new ATOM 0 HG12 ILE A 11 10.509 -0.804 2.843 1.00 0.00 H new ATOM 0 HG13 ILE A 11 9.700 -0.394 1.344 1.00 0.00 H new ATOM 0 HG21 ILE A 11 11.804 -3.401 2.143 1.00 0.00 H new ATOM 0 HG22 ILE A 11 13.270 -2.753 1.370 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.638 -1.999 2.853 1.00 0.00 H new ATOM 0 HD11 ILE A 11 8.450 -2.159 2.560 1.00 0.00 H new ATOM 0 HD12 ILE A 11 9.070 -2.787 1.014 1.00 0.00 H new ATOM 0 HD13 ILE A 11 9.891 -3.203 2.537 1.00 0.00 H new ATOM 148 N THR A 12 14.120 -1.087 -0.616 1.00 0.00 N ATOM 149 CA THR A 12 15.509 -1.423 -0.909 1.00 0.00 C ATOM 150 C THR A 12 16.325 -0.151 -1.077 1.00 0.00 C ATOM 151 O THR A 12 17.503 -0.196 -1.432 1.00 0.00 O ATOM 152 CB THR A 12 15.592 -2.269 -2.182 1.00 0.00 C ATOM 153 OG1 THR A 12 16.954 -2.462 -2.529 1.00 0.00 O ATOM 154 CG2 THR A 12 14.867 -1.554 -3.324 1.00 0.00 C ATOM 0 H THR A 12 13.470 -1.248 -1.385 1.00 0.00 H new ATOM 0 HA THR A 12 15.914 -2.000 -0.078 1.00 0.00 H new ATOM 0 HB THR A 12 15.120 -3.236 -2.008 1.00 0.00 H new ATOM 0 HG1 THR A 12 17.512 -1.833 -2.025 1.00 0.00 H new ATOM 0 HG21 THR A 12 14.928 -2.159 -4.229 1.00 0.00 H new ATOM 0 HG22 THR A 12 13.821 -1.407 -3.055 1.00 0.00 H new ATOM 0 HG23 THR A 12 15.335 -0.586 -3.503 1.00 0.00 H new ATOM 162 N THR A 13 15.689 0.983 -0.804 1.00 0.00 N ATOM 163 CA THR A 13 16.360 2.270 -0.911 1.00 0.00 C ATOM 164 C THR A 13 17.249 2.493 0.304 1.00 0.00 C ATOM 165 O THR A 13 18.371 2.987 0.186 1.00 0.00 O ATOM 166 CB THR A 13 15.325 3.394 -1.008 1.00 0.00 C ATOM 167 OG1 THR A 13 14.522 3.195 -2.162 1.00 0.00 O ATOM 168 CG2 THR A 13 16.038 4.744 -1.106 1.00 0.00 C ATOM 0 H THR A 13 14.714 1.036 -0.508 1.00 0.00 H new ATOM 0 HA THR A 13 16.975 2.274 -1.811 1.00 0.00 H new ATOM 0 HB THR A 13 14.695 3.385 -0.119 1.00 0.00 H new ATOM 0 HG1 THR A 13 13.857 3.912 -2.226 1.00 0.00 H new ATOM 0 HG21 THR A 13 15.299 5.542 -1.175 1.00 0.00 H new ATOM 0 HG22 THR A 13 16.654 4.895 -0.219 1.00 0.00 H new ATOM 0 HG23 THR A 13 16.670 4.758 -1.994 1.00 0.00 H new ATOM 176 N LYS A 14 16.739 2.120 1.473 1.00 0.00 N ATOM 177 CA LYS A 14 17.495 2.278 2.707 1.00 0.00 C ATOM 178 C LYS A 14 18.588 1.224 2.806 1.00 0.00 C ATOM 179 O LYS A 14 19.678 1.495 3.309 1.00 0.00 O ATOM 180 CB LYS A 14 16.564 2.167 3.914 1.00 0.00 C ATOM 181 CG LYS A 14 15.415 3.166 3.764 1.00 0.00 C ATOM 182 CD LYS A 14 15.933 4.582 4.010 1.00 0.00 C ATOM 183 CE LYS A 14 14.796 5.454 4.544 1.00 0.00 C ATOM 184 NZ LYS A 14 13.521 5.070 3.873 1.00 0.00 N ATOM 0 H LYS A 14 15.813 1.710 1.590 1.00 0.00 H new ATOM 0 HA LYS A 14 17.958 3.265 2.699 1.00 0.00 H new ATOM 0 HB2 LYS A 14 16.171 1.153 3.992 1.00 0.00 H new ATOM 0 HB3 LYS A 14 17.116 2.366 4.832 1.00 0.00 H new ATOM 0 HG2 LYS A 14 14.985 3.094 2.765 1.00 0.00 H new ATOM 0 HG3 LYS A 14 14.620 2.930 4.472 1.00 0.00 H new ATOM 0 HD2 LYS A 14 16.756 4.561 4.724 1.00 0.00 H new ATOM 0 HD3 LYS A 14 16.325 5.003 3.084 1.00 0.00 H new ATOM 0 HE2 LYS A 14 14.704 5.330 5.623 1.00 0.00 H new ATOM 0 HE3 LYS A 14 15.013 6.506 4.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 12.858 5.871 3.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 13.713 4.816 2.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 13.102 4.255 4.365 1.00 0.00 H new ATOM 198 N ASP A 15 18.305 0.027 2.310 1.00 0.00 N ATOM 199 CA ASP A 15 19.298 -1.036 2.345 1.00 0.00 C ATOM 200 C ASP A 15 20.571 -0.521 1.701 1.00 0.00 C ATOM 201 O ASP A 15 21.680 -0.762 2.181 1.00 0.00 O ATOM 202 CB ASP A 15 18.790 -2.256 1.578 1.00 0.00 C ATOM 203 CG ASP A 15 18.572 -3.424 2.535 1.00 0.00 C ATOM 204 OD1 ASP A 15 17.494 -3.507 3.100 1.00 0.00 O ATOM 205 OD2 ASP A 15 19.485 -4.218 2.687 1.00 0.00 O ATOM 0 H ASP A 15 17.413 -0.229 1.886 1.00 0.00 H new ATOM 0 HA ASP A 15 19.489 -1.331 3.377 1.00 0.00 H new ATOM 0 HB2 ASP A 15 17.857 -2.013 1.070 1.00 0.00 H new ATOM 0 HB3 ASP A 15 19.509 -2.536 0.808 1.00 0.00 H new ATOM 210 N LEU A 16 20.383 0.213 0.617 1.00 0.00 N ATOM 211 CA LEU A 16 21.493 0.806 -0.110 1.00 0.00 C ATOM 212 C LEU A 16 22.240 1.782 0.792 1.00 0.00 C ATOM 213 O LEU A 16 23.445 1.988 0.645 1.00 0.00 O ATOM 214 CB LEU A 16 20.956 1.552 -1.333 1.00 0.00 C ATOM 215 CG LEU A 16 21.577 0.972 -2.606 1.00 0.00 C ATOM 216 CD1 LEU A 16 20.939 1.629 -3.830 1.00 0.00 C ATOM 217 CD2 LEU A 16 23.083 1.248 -2.609 1.00 0.00 C ATOM 0 H LEU A 16 19.466 0.413 0.219 1.00 0.00 H new ATOM 0 HA LEU A 16 22.176 0.019 -0.430 1.00 0.00 H new ATOM 0 HB2 LEU A 16 19.870 1.466 -1.375 1.00 0.00 H new ATOM 0 HB3 LEU A 16 21.189 2.614 -1.254 1.00 0.00 H new ATOM 0 HG LEU A 16 21.402 -0.103 -2.638 1.00 0.00 H new ATOM 0 HD11 LEU A 16 21.381 1.216 -4.737 1.00 0.00 H new ATOM 0 HD12 LEU A 16 19.866 1.436 -3.829 1.00 0.00 H new ATOM 0 HD13 LEU A 16 21.114 2.704 -3.798 1.00 0.00 H new ATOM 0 HD21 LEU A 16 23.527 0.835 -3.515 1.00 0.00 H new ATOM 0 HD22 LEU A 16 23.256 2.324 -2.578 1.00 0.00 H new ATOM 0 HD23 LEU A 16 23.540 0.782 -1.736 1.00 0.00 H new ATOM 229 N LYS A 17 21.505 2.386 1.719 1.00 0.00 N ATOM 230 CA LYS A 17 22.093 3.355 2.642 1.00 0.00 C ATOM 231 C LYS A 17 23.222 2.727 3.451 1.00 0.00 C ATOM 232 O LYS A 17 24.219 3.381 3.754 1.00 0.00 O ATOM 233 CB LYS A 17 21.022 3.891 3.595 1.00 0.00 C ATOM 234 CG LYS A 17 21.566 5.108 4.347 1.00 0.00 C ATOM 235 CD LYS A 17 21.133 5.034 5.813 1.00 0.00 C ATOM 236 CE LYS A 17 21.501 6.338 6.522 1.00 0.00 C ATOM 237 NZ LYS A 17 22.895 6.721 6.165 1.00 0.00 N ATOM 0 H LYS A 17 20.507 2.225 1.853 1.00 0.00 H new ATOM 0 HA LYS A 17 22.502 4.175 2.051 1.00 0.00 H new ATOM 0 HB2 LYS A 17 20.128 4.166 3.035 1.00 0.00 H new ATOM 0 HB3 LYS A 17 20.729 3.115 4.302 1.00 0.00 H new ATOM 0 HG2 LYS A 17 22.653 5.136 4.278 1.00 0.00 H new ATOM 0 HG3 LYS A 17 21.194 6.026 3.892 1.00 0.00 H new ATOM 0 HD2 LYS A 17 20.058 4.864 5.877 1.00 0.00 H new ATOM 0 HD3 LYS A 17 21.619 4.191 6.304 1.00 0.00 H new ATOM 0 HE2 LYS A 17 20.810 7.129 6.233 1.00 0.00 H new ATOM 0 HE3 LYS A 17 21.411 6.215 7.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 23.283 7.345 6.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 23.482 5.866 6.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 22.895 7.221 5.253 1.00 0.00 H new ATOM 251 N GLU A 18 23.055 1.459 3.806 1.00 0.00 N ATOM 252 CA GLU A 18 24.067 0.759 4.589 1.00 0.00 C ATOM 253 C GLU A 18 25.409 0.767 3.868 1.00 0.00 C ATOM 254 O GLU A 18 26.443 1.061 4.468 1.00 0.00 O ATOM 255 CB GLU A 18 23.632 -0.684 4.848 1.00 0.00 C ATOM 256 CG GLU A 18 22.622 -0.715 5.997 1.00 0.00 C ATOM 257 CD GLU A 18 21.592 -1.812 5.755 1.00 0.00 C ATOM 258 OE1 GLU A 18 22.000 -2.930 5.485 1.00 0.00 O ATOM 259 OE2 GLU A 18 20.411 -1.521 5.845 1.00 0.00 O ATOM 0 H GLU A 18 22.237 0.898 3.567 1.00 0.00 H new ATOM 0 HA GLU A 18 24.177 1.278 5.541 1.00 0.00 H new ATOM 0 HB2 GLU A 18 23.187 -1.108 3.948 1.00 0.00 H new ATOM 0 HB3 GLU A 18 24.499 -1.297 5.095 1.00 0.00 H new ATOM 0 HG2 GLU A 18 23.138 -0.891 6.941 1.00 0.00 H new ATOM 0 HG3 GLU A 18 22.124 0.251 6.081 1.00 0.00 H new ATOM 266 N LYS A 19 25.388 0.443 2.583 1.00 0.00 N ATOM 267 CA LYS A 19 26.616 0.422 1.798 1.00 0.00 C ATOM 268 C LYS A 19 27.096 1.842 1.527 1.00 0.00 C ATOM 269 O LYS A 19 28.297 2.107 1.508 1.00 0.00 O ATOM 270 CB LYS A 19 26.384 -0.307 0.470 1.00 0.00 C ATOM 271 CG LYS A 19 26.821 -1.769 0.597 1.00 0.00 C ATOM 272 CD LYS A 19 25.793 -2.540 1.428 1.00 0.00 C ATOM 273 CE LYS A 19 26.387 -3.883 1.859 1.00 0.00 C ATOM 274 NZ LYS A 19 26.652 -3.862 3.325 1.00 0.00 N ATOM 0 H LYS A 19 24.545 0.194 2.066 1.00 0.00 H new ATOM 0 HA LYS A 19 27.380 -0.108 2.367 1.00 0.00 H new ATOM 0 HB2 LYS A 19 25.330 -0.255 0.196 1.00 0.00 H new ATOM 0 HB3 LYS A 19 26.945 0.182 -0.326 1.00 0.00 H new ATOM 0 HG2 LYS A 19 26.916 -2.218 -0.392 1.00 0.00 H new ATOM 0 HG3 LYS A 19 27.802 -1.827 1.068 1.00 0.00 H new ATOM 0 HD2 LYS A 19 25.509 -1.958 2.305 1.00 0.00 H new ATOM 0 HD3 LYS A 19 24.886 -2.702 0.845 1.00 0.00 H new ATOM 0 HE2 LYS A 19 25.699 -4.692 1.615 1.00 0.00 H new ATOM 0 HE3 LYS A 19 27.311 -4.075 1.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 27.056 -4.775 3.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 27.324 -3.099 3.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 25.762 -3.697 3.836 1.00 0.00 H new ATOM 288 N LYS A 20 26.151 2.753 1.325 1.00 0.00 N ATOM 289 CA LYS A 20 26.498 4.143 1.066 1.00 0.00 C ATOM 290 C LYS A 20 27.015 4.799 2.342 1.00 0.00 C ATOM 291 O LYS A 20 27.840 5.712 2.291 1.00 0.00 O ATOM 292 CB LYS A 20 25.272 4.914 0.554 1.00 0.00 C ATOM 293 CG LYS A 20 25.282 5.004 -0.981 1.00 0.00 C ATOM 294 CD LYS A 20 24.646 6.326 -1.417 1.00 0.00 C ATOM 295 CE LYS A 20 25.575 7.488 -1.054 1.00 0.00 C ATOM 296 NZ LYS A 20 25.907 8.264 -2.282 1.00 0.00 N ATOM 0 H LYS A 20 25.150 2.557 1.335 1.00 0.00 H new ATOM 0 HA LYS A 20 27.278 4.168 0.305 1.00 0.00 H new ATOM 0 HB2 LYS A 20 24.360 4.418 0.887 1.00 0.00 H new ATOM 0 HB3 LYS A 20 25.264 5.917 0.981 1.00 0.00 H new ATOM 0 HG2 LYS A 20 26.304 4.939 -1.353 1.00 0.00 H new ATOM 0 HG3 LYS A 20 24.733 4.165 -1.409 1.00 0.00 H new ATOM 0 HD2 LYS A 20 24.463 6.316 -2.491 1.00 0.00 H new ATOM 0 HD3 LYS A 20 23.679 6.454 -0.930 1.00 0.00 H new ATOM 0 HE2 LYS A 20 25.094 8.136 -0.321 1.00 0.00 H new ATOM 0 HE3 LYS A 20 26.487 7.108 -0.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 26.538 9.053 -2.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 26.382 7.643 -2.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 25.033 8.639 -2.703 1.00 0.00 H new ATOM 310 N GLU A 21 26.526 4.328 3.487 1.00 0.00 N ATOM 311 CA GLU A 21 26.952 4.883 4.766 1.00 0.00 C ATOM 312 C GLU A 21 28.434 4.612 5.003 1.00 0.00 C ATOM 313 O GLU A 21 29.159 5.476 5.492 1.00 0.00 O ATOM 314 CB GLU A 21 26.135 4.274 5.910 1.00 0.00 C ATOM 315 CG GLU A 21 26.900 4.444 7.225 1.00 0.00 C ATOM 316 CD GLU A 21 25.924 4.497 8.396 1.00 0.00 C ATOM 317 OE1 GLU A 21 24.982 5.268 8.321 1.00 0.00 O ATOM 318 OE2 GLU A 21 26.134 3.766 9.350 1.00 0.00 O ATOM 0 H GLU A 21 25.843 3.573 3.554 1.00 0.00 H new ATOM 0 HA GLU A 21 26.787 5.960 4.738 1.00 0.00 H new ATOM 0 HB2 GLU A 21 25.162 4.761 5.977 1.00 0.00 H new ATOM 0 HB3 GLU A 21 25.950 3.217 5.718 1.00 0.00 H new ATOM 0 HG2 GLU A 21 27.596 3.616 7.359 1.00 0.00 H new ATOM 0 HG3 GLU A 21 27.493 5.358 7.194 1.00 0.00 H new ATOM 325 N VAL A 22 28.879 3.409 4.659 1.00 0.00 N ATOM 326 CA VAL A 22 30.279 3.046 4.849 1.00 0.00 C ATOM 327 C VAL A 22 31.199 3.984 4.070 1.00 0.00 C ATOM 328 O VAL A 22 32.295 4.309 4.525 1.00 0.00 O ATOM 329 CB VAL A 22 30.516 1.607 4.393 1.00 0.00 C ATOM 330 CG1 VAL A 22 31.859 1.119 4.939 1.00 0.00 C ATOM 331 CG2 VAL A 22 29.396 0.710 4.924 1.00 0.00 C ATOM 0 H VAL A 22 28.299 2.676 4.252 1.00 0.00 H new ATOM 0 HA VAL A 22 30.508 3.135 5.911 1.00 0.00 H new ATOM 0 HB VAL A 22 30.526 1.567 3.304 1.00 0.00 H new ATOM 0 HG11 VAL A 22 32.032 0.092 4.616 1.00 0.00 H new ATOM 0 HG12 VAL A 22 32.658 1.757 4.563 1.00 0.00 H new ATOM 0 HG13 VAL A 22 31.845 1.159 6.028 1.00 0.00 H new ATOM 0 HG21 VAL A 22 29.566 -0.316 4.598 1.00 0.00 H new ATOM 0 HG22 VAL A 22 29.385 0.748 6.013 1.00 0.00 H new ATOM 0 HG23 VAL A 22 28.437 1.059 4.539 1.00 0.00 H new ATOM 341 N VAL A 23 30.754 4.405 2.891 1.00 0.00 N ATOM 342 CA VAL A 23 31.556 5.293 2.055 1.00 0.00 C ATOM 343 C VAL A 23 31.936 6.570 2.803 1.00 0.00 C ATOM 344 O VAL A 23 32.974 7.170 2.528 1.00 0.00 O ATOM 345 CB VAL A 23 30.785 5.661 0.786 1.00 0.00 C ATOM 346 CG1 VAL A 23 31.654 6.561 -0.095 1.00 0.00 C ATOM 347 CG2 VAL A 23 30.431 4.388 0.015 1.00 0.00 C ATOM 0 H VAL A 23 29.850 4.149 2.494 1.00 0.00 H new ATOM 0 HA VAL A 23 32.470 4.761 1.791 1.00 0.00 H new ATOM 0 HB VAL A 23 29.871 6.188 1.058 1.00 0.00 H new ATOM 0 HG11 VAL A 23 31.105 6.824 -1.000 1.00 0.00 H new ATOM 0 HG12 VAL A 23 31.909 7.469 0.452 1.00 0.00 H new ATOM 0 HG13 VAL A 23 32.568 6.032 -0.366 1.00 0.00 H new ATOM 0 HG21 VAL A 23 29.882 4.651 -0.889 1.00 0.00 H new ATOM 0 HG22 VAL A 23 31.346 3.861 -0.257 1.00 0.00 H new ATOM 0 HG23 VAL A 23 29.813 3.744 0.640 1.00 0.00 H new ATOM 357 N GLU A 24 31.090 6.992 3.739 1.00 0.00 N ATOM 358 CA GLU A 24 31.365 8.211 4.496 1.00 0.00 C ATOM 359 C GLU A 24 32.781 8.189 5.053 1.00 0.00 C ATOM 360 O GLU A 24 33.467 9.211 5.064 1.00 0.00 O ATOM 361 CB GLU A 24 30.378 8.358 5.650 1.00 0.00 C ATOM 362 CG GLU A 24 29.135 9.114 5.178 1.00 0.00 C ATOM 363 CD GLU A 24 28.280 8.209 4.297 1.00 0.00 C ATOM 364 OE1 GLU A 24 28.787 7.188 3.864 1.00 0.00 O ATOM 365 OE2 GLU A 24 27.131 8.550 4.069 1.00 0.00 O ATOM 0 H GLU A 24 30.222 6.518 3.989 1.00 0.00 H new ATOM 0 HA GLU A 24 31.258 9.057 3.817 1.00 0.00 H new ATOM 0 HB2 GLU A 24 30.095 7.375 6.026 1.00 0.00 H new ATOM 0 HB3 GLU A 24 30.848 8.892 6.476 1.00 0.00 H new ATOM 0 HG2 GLU A 24 28.556 9.452 6.038 1.00 0.00 H new ATOM 0 HG3 GLU A 24 29.429 10.004 4.622 1.00 0.00 H new ATOM 372 N GLU A 25 33.221 7.022 5.502 1.00 0.00 N ATOM 373 CA GLU A 25 34.568 6.899 6.038 1.00 0.00 C ATOM 374 C GLU A 25 35.555 7.389 4.992 1.00 0.00 C ATOM 375 O GLU A 25 36.681 7.781 5.304 1.00 0.00 O ATOM 376 CB GLU A 25 34.867 5.442 6.397 1.00 0.00 C ATOM 377 CG GLU A 25 35.935 5.396 7.490 1.00 0.00 C ATOM 378 CD GLU A 25 35.278 5.377 8.865 1.00 0.00 C ATOM 379 OE1 GLU A 25 34.059 5.368 8.918 1.00 0.00 O ATOM 380 OE2 GLU A 25 36.002 5.371 9.847 1.00 0.00 O ATOM 0 H GLU A 25 32.675 6.160 5.506 1.00 0.00 H new ATOM 0 HA GLU A 25 34.657 7.499 6.943 1.00 0.00 H new ATOM 0 HB2 GLU A 25 33.959 4.947 6.740 1.00 0.00 H new ATOM 0 HB3 GLU A 25 35.211 4.902 5.515 1.00 0.00 H new ATOM 0 HG2 GLU A 25 36.557 4.510 7.364 1.00 0.00 H new ATOM 0 HG3 GLU A 25 36.592 6.262 7.404 1.00 0.00 H new ATOM 387 N ALA A 26 35.105 7.369 3.743 1.00 0.00 N ATOM 388 CA ALA A 26 35.923 7.819 2.626 1.00 0.00 C ATOM 389 C ALA A 26 36.106 9.331 2.674 1.00 0.00 C ATOM 390 O ALA A 26 37.171 9.852 2.341 1.00 0.00 O ATOM 391 CB ALA A 26 35.257 7.428 1.305 1.00 0.00 C ATOM 0 H ALA A 26 34.175 7.045 3.479 1.00 0.00 H new ATOM 0 HA ALA A 26 36.901 7.342 2.698 1.00 0.00 H new ATOM 0 HB1 ALA A 26 35.873 7.767 0.472 1.00 0.00 H new ATOM 0 HB2 ALA A 26 35.149 6.344 1.259 1.00 0.00 H new ATOM 0 HB3 ALA A 26 34.273 7.894 1.242 1.00 0.00 H new