USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=8 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= -0.659! USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.0664 USER MOD Single : A 8 SER OG : rot -170:sc= -0.465 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 14:sc= 0.368 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.123 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 153:sc= -0.309 (180deg=-1.64!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -107:sc= -2.7 (180deg=-6.05!) USER MOD ----------------------------------------------------------------- ATOM 7 N SER A 1 25.136 -16.468 -12.120 1.00 0.00 N ATOM 8 CA SER A 1 24.830 -16.754 -10.723 1.00 0.00 C ATOM 9 C SER A 1 25.008 -15.506 -9.868 1.00 0.00 C ATOM 10 O SER A 1 24.032 -14.869 -9.469 1.00 0.00 O ATOM 11 CB SER A 1 25.740 -17.870 -10.205 1.00 0.00 C ATOM 12 OG SER A 1 26.960 -17.307 -9.741 1.00 0.00 O ATOM 0 H1 SER A 1 25.009 -17.331 -12.687 1.00 0.00 H new ATOM 0 H2 SER A 1 24.497 -15.726 -12.471 1.00 0.00 H new ATOM 0 H3 SER A 1 26.121 -16.143 -12.200 1.00 0.00 H new ATOM 0 HA SER A 1 23.791 -17.077 -10.658 1.00 0.00 H new ATOM 0 HB2 SER A 1 25.246 -18.412 -9.398 1.00 0.00 H new ATOM 0 HB3 SER A 1 25.938 -18.591 -10.998 1.00 0.00 H new ATOM 0 HG SER A 1 27.543 -18.020 -9.407 1.00 0.00 H new ATOM 18 N ASP A 2 26.257 -15.164 -9.595 1.00 0.00 N ATOM 19 CA ASP A 2 26.563 -13.990 -8.786 1.00 0.00 C ATOM 20 C ASP A 2 25.786 -12.778 -9.287 1.00 0.00 C ATOM 21 O ASP A 2 25.379 -11.921 -8.502 1.00 0.00 O ATOM 22 CB ASP A 2 28.062 -13.696 -8.839 1.00 0.00 C ATOM 23 CG ASP A 2 28.675 -14.319 -10.089 1.00 0.00 C ATOM 24 OD1 ASP A 2 27.960 -14.462 -11.067 1.00 0.00 O ATOM 25 OD2 ASP A 2 29.850 -14.644 -10.050 1.00 0.00 O ATOM 0 H ASP A 2 27.075 -15.680 -9.920 1.00 0.00 H new ATOM 0 HA ASP A 2 26.270 -14.195 -7.756 1.00 0.00 H new ATOM 0 HB2 ASP A 2 28.229 -12.619 -8.841 1.00 0.00 H new ATOM 0 HB3 ASP A 2 28.550 -14.093 -7.949 1.00 0.00 H new ATOM 30 N ALA A 3 25.584 -12.713 -10.597 1.00 0.00 N ATOM 31 CA ALA A 3 24.856 -11.599 -11.192 1.00 0.00 C ATOM 32 C ALA A 3 23.473 -11.466 -10.562 1.00 0.00 C ATOM 33 O ALA A 3 22.863 -10.398 -10.605 1.00 0.00 O ATOM 34 CB ALA A 3 24.715 -11.812 -12.701 1.00 0.00 C ATOM 0 H ALA A 3 25.911 -13.412 -11.263 1.00 0.00 H new ATOM 0 HA ALA A 3 25.417 -10.683 -11.007 1.00 0.00 H new ATOM 0 HB1 ALA A 3 24.170 -10.975 -13.137 1.00 0.00 H new ATOM 0 HB2 ALA A 3 25.705 -11.876 -13.153 1.00 0.00 H new ATOM 0 HB3 ALA A 3 24.170 -12.737 -12.889 1.00 0.00 H new ATOM 40 N ALA A 4 22.985 -12.555 -9.974 1.00 0.00 N ATOM 41 CA ALA A 4 21.674 -12.539 -9.335 1.00 0.00 C ATOM 42 C ALA A 4 21.625 -11.466 -8.254 1.00 0.00 C ATOM 43 O ALA A 4 20.589 -10.836 -8.034 1.00 0.00 O ATOM 44 CB ALA A 4 21.375 -13.906 -8.717 1.00 0.00 C ATOM 0 H ALA A 4 23.472 -13.450 -9.927 1.00 0.00 H new ATOM 0 HA ALA A 4 20.922 -12.314 -10.091 1.00 0.00 H new ATOM 0 HB1 ALA A 4 20.394 -13.884 -8.242 1.00 0.00 H new ATOM 0 HB2 ALA A 4 21.384 -14.668 -9.497 1.00 0.00 H new ATOM 0 HB3 ALA A 4 22.134 -14.142 -7.971 1.00 0.00 H new ATOM 50 N VAL A 5 22.756 -11.255 -7.588 1.00 0.00 N ATOM 51 CA VAL A 5 22.837 -10.251 -6.541 1.00 0.00 C ATOM 52 C VAL A 5 22.475 -8.891 -7.110 1.00 0.00 C ATOM 53 O VAL A 5 21.796 -8.096 -6.459 1.00 0.00 O ATOM 54 CB VAL A 5 24.249 -10.208 -5.957 1.00 0.00 C ATOM 55 CG1 VAL A 5 24.460 -8.879 -5.230 1.00 0.00 C ATOM 56 CG2 VAL A 5 24.427 -11.363 -4.968 1.00 0.00 C ATOM 0 H VAL A 5 23.623 -11.765 -7.756 1.00 0.00 H new ATOM 0 HA VAL A 5 22.137 -10.510 -5.747 1.00 0.00 H new ATOM 0 HB VAL A 5 24.978 -10.302 -6.762 1.00 0.00 H new ATOM 0 HG11 VAL A 5 25.467 -8.848 -4.813 1.00 0.00 H new ATOM 0 HG12 VAL A 5 24.333 -8.056 -5.933 1.00 0.00 H new ATOM 0 HG13 VAL A 5 23.731 -8.785 -4.425 1.00 0.00 H new ATOM 0 HG21 VAL A 5 25.434 -11.333 -4.551 1.00 0.00 H new ATOM 0 HG22 VAL A 5 23.698 -11.269 -4.163 1.00 0.00 H new ATOM 0 HG23 VAL A 5 24.276 -12.311 -5.485 1.00 0.00 H new ATOM 66 N ASP A 6 22.908 -8.636 -8.340 1.00 0.00 N ATOM 67 CA ASP A 6 22.586 -7.375 -8.983 1.00 0.00 C ATOM 68 C ASP A 6 21.077 -7.256 -9.064 1.00 0.00 C ATOM 69 O ASP A 6 20.506 -6.186 -8.853 1.00 0.00 O ATOM 70 CB ASP A 6 23.188 -7.320 -10.389 1.00 0.00 C ATOM 71 CG ASP A 6 23.374 -5.869 -10.818 1.00 0.00 C ATOM 72 OD1 ASP A 6 22.383 -5.239 -11.149 1.00 0.00 O ATOM 73 OD2 ASP A 6 24.504 -5.409 -10.806 1.00 0.00 O ATOM 0 H ASP A 6 23.472 -9.275 -8.900 1.00 0.00 H new ATOM 0 HA ASP A 6 23.002 -6.550 -8.404 1.00 0.00 H new ATOM 0 HB2 ASP A 6 24.147 -7.838 -10.404 1.00 0.00 H new ATOM 0 HB3 ASP A 6 22.536 -7.836 -11.094 1.00 0.00 H new ATOM 78 N THR A 7 20.438 -8.388 -9.340 1.00 0.00 N ATOM 79 CA THR A 7 18.989 -8.440 -9.412 1.00 0.00 C ATOM 80 C THR A 7 18.408 -8.039 -8.065 1.00 0.00 C ATOM 81 O THR A 7 17.381 -7.365 -7.992 1.00 0.00 O ATOM 82 CB THR A 7 18.530 -9.852 -9.776 1.00 0.00 C ATOM 83 OG1 THR A 7 19.452 -10.429 -10.689 1.00 0.00 O ATOM 84 CG2 THR A 7 17.143 -9.789 -10.417 1.00 0.00 C ATOM 0 H THR A 7 20.903 -9.278 -9.517 1.00 0.00 H new ATOM 0 HA THR A 7 18.640 -7.751 -10.181 1.00 0.00 H new ATOM 0 HB THR A 7 18.483 -10.463 -8.875 1.00 0.00 H new ATOM 0 HG1 THR A 7 19.159 -11.335 -10.921 1.00 0.00 H new ATOM 0 HG21 THR A 7 16.816 -10.796 -10.676 1.00 0.00 H new ATOM 0 HG22 THR A 7 16.437 -9.348 -9.714 1.00 0.00 H new ATOM 0 HG23 THR A 7 17.186 -9.178 -11.319 1.00 0.00 H new ATOM 92 N SER A 8 19.086 -8.455 -6.995 1.00 0.00 N ATOM 93 CA SER A 8 18.637 -8.127 -5.647 1.00 0.00 C ATOM 94 C SER A 8 18.533 -6.616 -5.489 1.00 0.00 C ATOM 95 O SER A 8 17.816 -6.116 -4.621 1.00 0.00 O ATOM 96 CB SER A 8 19.622 -8.682 -4.618 1.00 0.00 C ATOM 97 OG SER A 8 19.982 -10.008 -4.981 1.00 0.00 O ATOM 0 H SER A 8 19.939 -9.013 -7.036 1.00 0.00 H new ATOM 0 HA SER A 8 17.657 -8.575 -5.483 1.00 0.00 H new ATOM 0 HB2 SER A 8 20.510 -8.052 -4.571 1.00 0.00 H new ATOM 0 HB3 SER A 8 19.172 -8.674 -3.625 1.00 0.00 H new ATOM 0 HG SER A 8 20.484 -10.423 -4.249 1.00 0.00 H new ATOM 103 N SER A 9 19.254 -5.897 -6.341 1.00 0.00 N ATOM 104 CA SER A 9 19.246 -4.441 -6.305 1.00 0.00 C ATOM 105 C SER A 9 17.814 -3.917 -6.363 1.00 0.00 C ATOM 106 O SER A 9 17.526 -2.818 -5.890 1.00 0.00 O ATOM 107 CB SER A 9 20.046 -3.891 -7.483 1.00 0.00 C ATOM 108 OG SER A 9 20.208 -2.488 -7.327 1.00 0.00 O ATOM 0 H SER A 9 19.851 -6.299 -7.064 1.00 0.00 H new ATOM 0 HA SER A 9 19.703 -4.110 -5.372 1.00 0.00 H new ATOM 0 HB2 SER A 9 21.020 -4.378 -7.535 1.00 0.00 H new ATOM 0 HB3 SER A 9 19.532 -4.107 -8.419 1.00 0.00 H new ATOM 0 HG SER A 9 20.723 -2.132 -8.081 1.00 0.00 H new ATOM 114 N GLU A 10 16.922 -4.715 -6.942 1.00 0.00 N ATOM 115 CA GLU A 10 15.523 -4.322 -7.051 1.00 0.00 C ATOM 116 C GLU A 10 14.960 -3.999 -5.672 1.00 0.00 C ATOM 117 O GLU A 10 14.197 -3.046 -5.508 1.00 0.00 O ATOM 118 CB GLU A 10 14.710 -5.449 -7.692 1.00 0.00 C ATOM 119 CG GLU A 10 13.589 -4.850 -8.544 1.00 0.00 C ATOM 120 CD GLU A 10 12.586 -5.932 -8.922 1.00 0.00 C ATOM 121 OE1 GLU A 10 12.217 -6.702 -8.050 1.00 0.00 O ATOM 122 OE2 GLU A 10 12.201 -5.977 -10.080 1.00 0.00 O ATOM 0 H GLU A 10 17.141 -5.629 -7.339 1.00 0.00 H new ATOM 0 HA GLU A 10 15.457 -3.433 -7.679 1.00 0.00 H new ATOM 0 HB2 GLU A 10 15.357 -6.072 -8.309 1.00 0.00 H new ATOM 0 HB3 GLU A 10 14.289 -6.093 -6.920 1.00 0.00 H new ATOM 0 HG2 GLU A 10 13.088 -4.055 -7.993 1.00 0.00 H new ATOM 0 HG3 GLU A 10 14.007 -4.399 -9.444 1.00 0.00 H new ATOM 129 N ILE A 11 15.351 -4.794 -4.685 1.00 0.00 N ATOM 130 CA ILE A 11 14.893 -4.583 -3.317 1.00 0.00 C ATOM 131 C ILE A 11 16.061 -4.114 -2.449 1.00 0.00 C ATOM 132 O ILE A 11 17.076 -3.648 -2.966 1.00 0.00 O ATOM 133 CB ILE A 11 14.311 -5.884 -2.743 1.00 0.00 C ATOM 134 CG1 ILE A 11 13.575 -6.659 -3.844 1.00 0.00 C ATOM 135 CG2 ILE A 11 13.330 -5.575 -1.605 1.00 0.00 C ATOM 136 CD1 ILE A 11 12.255 -5.958 -4.178 1.00 0.00 C ATOM 0 H ILE A 11 15.981 -5.587 -4.804 1.00 0.00 H new ATOM 0 HA ILE A 11 14.114 -3.820 -3.320 1.00 0.00 H new ATOM 0 HB ILE A 11 15.132 -6.487 -2.356 1.00 0.00 H new ATOM 0 HG12 ILE A 11 14.199 -6.723 -4.735 1.00 0.00 H new ATOM 0 HG13 ILE A 11 13.382 -7.680 -3.516 1.00 0.00 H new ATOM 0 HG21 ILE A 11 12.927 -6.507 -1.209 1.00 0.00 H new ATOM 0 HG22 ILE A 11 13.851 -5.039 -0.811 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.515 -4.959 -1.985 1.00 0.00 H new ATOM 0 HD11 ILE A 11 11.736 -6.512 -4.960 1.00 0.00 H new ATOM 0 HD12 ILE A 11 11.629 -5.917 -3.287 1.00 0.00 H new ATOM 0 HD13 ILE A 11 12.459 -4.945 -4.525 1.00 0.00 H new ATOM 148 N THR A 12 15.918 -4.242 -1.133 1.00 0.00 N ATOM 149 CA THR A 12 16.978 -3.827 -0.218 1.00 0.00 C ATOM 150 C THR A 12 17.511 -2.453 -0.606 1.00 0.00 C ATOM 151 O THR A 12 18.629 -2.082 -0.243 1.00 0.00 O ATOM 152 CB THR A 12 18.118 -4.849 -0.240 1.00 0.00 C ATOM 153 OG1 THR A 12 18.713 -4.867 -1.531 1.00 0.00 O ATOM 154 CG2 THR A 12 17.567 -6.238 0.089 1.00 0.00 C ATOM 0 H THR A 12 15.089 -4.625 -0.680 1.00 0.00 H new ATOM 0 HA THR A 12 16.564 -3.771 0.789 1.00 0.00 H new ATOM 0 HB THR A 12 18.868 -4.573 0.502 1.00 0.00 H new ATOM 0 HG1 THR A 12 18.414 -4.085 -2.040 1.00 0.00 H new ATOM 0 HG21 THR A 12 18.379 -6.965 0.073 1.00 0.00 H new ATOM 0 HG22 THR A 12 17.112 -6.224 1.079 1.00 0.00 H new ATOM 0 HG23 THR A 12 16.817 -6.516 -0.651 1.00 0.00 H new ATOM 162 N THR A 13 16.700 -1.700 -1.339 1.00 0.00 N ATOM 163 CA THR A 13 17.094 -0.366 -1.766 1.00 0.00 C ATOM 164 C THR A 13 17.295 0.538 -0.557 1.00 0.00 C ATOM 165 O THR A 13 18.267 1.290 -0.485 1.00 0.00 O ATOM 166 CB THR A 13 16.019 0.225 -2.680 1.00 0.00 C ATOM 167 OG1 THR A 13 15.179 -0.819 -3.152 1.00 0.00 O ATOM 168 CG2 THR A 13 16.680 0.927 -3.867 1.00 0.00 C ATOM 0 H THR A 13 15.772 -1.989 -1.648 1.00 0.00 H new ATOM 0 HA THR A 13 18.034 -0.436 -2.313 1.00 0.00 H new ATOM 0 HB THR A 13 15.425 0.949 -2.122 1.00 0.00 H new ATOM 0 HG1 THR A 13 14.488 -0.444 -3.737 1.00 0.00 H new ATOM 0 HG21 THR A 13 15.911 1.347 -4.516 1.00 0.00 H new ATOM 0 HG22 THR A 13 17.325 1.727 -3.504 1.00 0.00 H new ATOM 0 HG23 THR A 13 17.276 0.208 -4.429 1.00 0.00 H new ATOM 176 N LYS A 14 16.372 0.457 0.395 1.00 0.00 N ATOM 177 CA LYS A 14 16.464 1.270 1.599 1.00 0.00 C ATOM 178 C LYS A 14 17.621 0.793 2.465 1.00 0.00 C ATOM 179 O LYS A 14 18.331 1.598 3.068 1.00 0.00 O ATOM 180 CB LYS A 14 15.158 1.191 2.390 1.00 0.00 C ATOM 181 CG LYS A 14 14.324 0.014 1.878 1.00 0.00 C ATOM 182 CD LYS A 14 13.159 -0.244 2.837 1.00 0.00 C ATOM 183 CE LYS A 14 12.334 -1.428 2.330 1.00 0.00 C ATOM 184 NZ LYS A 14 12.753 -2.667 3.045 1.00 0.00 N ATOM 0 H LYS A 14 15.559 -0.158 0.356 1.00 0.00 H new ATOM 0 HA LYS A 14 16.640 2.306 1.308 1.00 0.00 H new ATOM 0 HB2 LYS A 14 15.370 1.066 3.452 1.00 0.00 H new ATOM 0 HB3 LYS A 14 14.599 2.121 2.284 1.00 0.00 H new ATOM 0 HG2 LYS A 14 13.945 0.231 0.879 1.00 0.00 H new ATOM 0 HG3 LYS A 14 14.946 -0.878 1.797 1.00 0.00 H new ATOM 0 HD2 LYS A 14 13.537 -0.453 3.838 1.00 0.00 H new ATOM 0 HD3 LYS A 14 12.532 0.644 2.912 1.00 0.00 H new ATOM 0 HE2 LYS A 14 11.272 -1.242 2.494 1.00 0.00 H new ATOM 0 HE3 LYS A 14 12.475 -1.550 1.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 12.193 -3.473 2.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 13.762 -2.846 2.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 12.597 -2.548 4.066 1.00 0.00 H new ATOM 198 N ASP A 15 17.818 -0.518 2.506 1.00 0.00 N ATOM 199 CA ASP A 15 18.909 -1.087 3.285 1.00 0.00 C ATOM 200 C ASP A 15 20.232 -0.606 2.716 1.00 0.00 C ATOM 201 O ASP A 15 21.206 -0.404 3.441 1.00 0.00 O ATOM 202 CB ASP A 15 18.859 -2.607 3.222 1.00 0.00 C ATOM 203 CG ASP A 15 18.215 -3.166 4.485 1.00 0.00 C ATOM 204 OD1 ASP A 15 17.259 -2.571 4.954 1.00 0.00 O ATOM 205 OD2 ASP A 15 18.689 -4.183 4.968 1.00 0.00 O ATOM 0 H ASP A 15 17.243 -1.202 2.014 1.00 0.00 H new ATOM 0 HA ASP A 15 18.811 -0.769 4.323 1.00 0.00 H new ATOM 0 HB2 ASP A 15 18.293 -2.923 2.346 1.00 0.00 H new ATOM 0 HB3 ASP A 15 19.867 -3.007 3.112 1.00 0.00 H new ATOM 210 N LEU A 16 20.242 -0.419 1.405 1.00 0.00 N ATOM 211 CA LEU A 16 21.430 0.051 0.711 1.00 0.00 C ATOM 212 C LEU A 16 21.923 1.345 1.343 1.00 0.00 C ATOM 213 O LEU A 16 23.114 1.658 1.305 1.00 0.00 O ATOM 214 CB LEU A 16 21.105 0.292 -0.764 1.00 0.00 C ATOM 215 CG LEU A 16 22.146 -0.413 -1.637 1.00 0.00 C ATOM 216 CD1 LEU A 16 21.808 -1.902 -1.737 1.00 0.00 C ATOM 217 CD2 LEU A 16 22.142 0.206 -3.037 1.00 0.00 C ATOM 0 H LEU A 16 19.438 -0.586 0.799 1.00 0.00 H new ATOM 0 HA LEU A 16 22.210 -0.706 0.790 1.00 0.00 H new ATOM 0 HB2 LEU A 16 20.108 -0.083 -0.994 1.00 0.00 H new ATOM 0 HB3 LEU A 16 21.100 1.361 -0.977 1.00 0.00 H new ATOM 0 HG LEU A 16 23.133 -0.295 -1.190 1.00 0.00 H new ATOM 0 HD11 LEU A 16 22.550 -2.403 -2.359 1.00 0.00 H new ATOM 0 HD12 LEU A 16 21.812 -2.344 -0.741 1.00 0.00 H new ATOM 0 HD13 LEU A 16 20.821 -2.022 -2.183 1.00 0.00 H new ATOM 0 HD21 LEU A 16 22.883 -0.296 -3.659 1.00 0.00 H new ATOM 0 HD22 LEU A 16 21.155 0.089 -3.484 1.00 0.00 H new ATOM 0 HD23 LEU A 16 22.385 1.266 -2.967 1.00 0.00 H new ATOM 229 N LYS A 17 20.991 2.094 1.920 1.00 0.00 N ATOM 230 CA LYS A 17 21.329 3.365 2.557 1.00 0.00 C ATOM 231 C LYS A 17 22.536 3.197 3.473 1.00 0.00 C ATOM 232 O LYS A 17 23.345 4.114 3.627 1.00 0.00 O ATOM 233 CB LYS A 17 20.142 3.877 3.376 1.00 0.00 C ATOM 234 CG LYS A 17 19.072 4.441 2.436 1.00 0.00 C ATOM 235 CD LYS A 17 19.491 5.832 1.953 1.00 0.00 C ATOM 236 CE LYS A 17 18.249 6.630 1.553 1.00 0.00 C ATOM 237 NZ LYS A 17 17.328 6.734 2.720 1.00 0.00 N ATOM 0 H LYS A 17 20.002 1.848 1.961 1.00 0.00 H new ATOM 0 HA LYS A 17 21.569 4.086 1.775 1.00 0.00 H new ATOM 0 HB2 LYS A 17 19.724 3.067 3.974 1.00 0.00 H new ATOM 0 HB3 LYS A 17 20.473 4.649 4.071 1.00 0.00 H new ATOM 0 HG2 LYS A 17 18.935 3.775 1.584 1.00 0.00 H new ATOM 0 HG3 LYS A 17 18.114 4.498 2.953 1.00 0.00 H new ATOM 0 HD2 LYS A 17 20.033 6.354 2.741 1.00 0.00 H new ATOM 0 HD3 LYS A 17 20.169 5.745 1.104 1.00 0.00 H new ATOM 0 HE2 LYS A 17 18.537 7.625 1.213 1.00 0.00 H new ATOM 0 HE3 LYS A 17 17.743 6.143 0.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 16.754 7.597 2.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 16.703 5.903 2.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 17.884 6.775 3.598 1.00 0.00 H new ATOM 251 N GLU A 18 22.652 2.020 4.075 1.00 0.00 N ATOM 252 CA GLU A 18 23.766 1.739 4.972 1.00 0.00 C ATOM 253 C GLU A 18 25.080 1.739 4.200 1.00 0.00 C ATOM 254 O GLU A 18 26.097 2.238 4.682 1.00 0.00 O ATOM 255 CB GLU A 18 23.565 0.380 5.645 1.00 0.00 C ATOM 256 CG GLU A 18 22.477 0.492 6.716 1.00 0.00 C ATOM 257 CD GLU A 18 21.099 0.489 6.063 1.00 0.00 C ATOM 258 OE1 GLU A 18 20.686 1.536 5.591 1.00 0.00 O ATOM 259 OE2 GLU A 18 20.478 -0.561 6.042 1.00 0.00 O ATOM 0 H GLU A 18 21.994 1.250 3.960 1.00 0.00 H new ATOM 0 HA GLU A 18 23.803 2.517 5.735 1.00 0.00 H new ATOM 0 HB2 GLU A 18 23.283 -0.366 4.902 1.00 0.00 H new ATOM 0 HB3 GLU A 18 24.499 0.044 6.095 1.00 0.00 H new ATOM 0 HG2 GLU A 18 22.558 -0.339 7.417 1.00 0.00 H new ATOM 0 HG3 GLU A 18 22.614 1.408 7.291 1.00 0.00 H new ATOM 266 N LYS A 19 25.047 1.180 2.995 1.00 0.00 N ATOM 267 CA LYS A 19 26.239 1.123 2.155 1.00 0.00 C ATOM 268 C LYS A 19 26.683 2.527 1.764 1.00 0.00 C ATOM 269 O LYS A 19 27.864 2.864 1.858 1.00 0.00 O ATOM 270 CB LYS A 19 25.952 0.312 0.891 1.00 0.00 C ATOM 271 CG LYS A 19 26.391 -1.139 1.100 1.00 0.00 C ATOM 272 CD LYS A 19 26.036 -1.961 -0.140 1.00 0.00 C ATOM 273 CE LYS A 19 26.344 -3.437 0.117 1.00 0.00 C ATOM 274 NZ LYS A 19 25.105 -4.134 0.563 1.00 0.00 N ATOM 0 H LYS A 19 24.214 0.762 2.580 1.00 0.00 H new ATOM 0 HA LYS A 19 27.036 0.642 2.722 1.00 0.00 H new ATOM 0 HB2 LYS A 19 24.888 0.350 0.656 1.00 0.00 H new ATOM 0 HB3 LYS A 19 26.482 0.744 0.042 1.00 0.00 H new ATOM 0 HG2 LYS A 19 27.465 -1.183 1.284 1.00 0.00 H new ATOM 0 HG3 LYS A 19 25.900 -1.556 1.979 1.00 0.00 H new ATOM 0 HD2 LYS A 19 24.980 -1.836 -0.381 1.00 0.00 H new ATOM 0 HD3 LYS A 19 26.604 -1.605 -1.000 1.00 0.00 H new ATOM 0 HE2 LYS A 19 26.729 -3.902 -0.790 1.00 0.00 H new ATOM 0 HE3 LYS A 19 27.120 -3.530 0.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 25.315 -5.138 0.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 24.756 -3.696 1.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 24.378 -4.056 -0.176 1.00 0.00 H new ATOM 288 N LYS A 20 25.729 3.346 1.332 1.00 0.00 N ATOM 289 CA LYS A 20 26.038 4.715 0.937 1.00 0.00 C ATOM 290 C LYS A 20 26.529 5.504 2.141 1.00 0.00 C ATOM 291 O LYS A 20 27.458 6.306 2.036 1.00 0.00 O ATOM 292 CB LYS A 20 24.794 5.386 0.352 1.00 0.00 C ATOM 293 CG LYS A 20 24.825 5.277 -1.173 1.00 0.00 C ATOM 294 CD LYS A 20 23.433 5.573 -1.735 1.00 0.00 C ATOM 295 CE LYS A 20 22.922 4.354 -2.508 1.00 0.00 C ATOM 296 NZ LYS A 20 23.026 3.142 -1.647 1.00 0.00 N ATOM 0 H LYS A 20 24.746 3.089 1.247 1.00 0.00 H new ATOM 0 HA LYS A 20 26.821 4.694 0.179 1.00 0.00 H new ATOM 0 HB2 LYS A 20 23.894 4.911 0.743 1.00 0.00 H new ATOM 0 HB3 LYS A 20 24.758 6.433 0.652 1.00 0.00 H new ATOM 0 HG2 LYS A 20 25.551 5.979 -1.584 1.00 0.00 H new ATOM 0 HG3 LYS A 20 25.144 4.278 -1.470 1.00 0.00 H new ATOM 0 HD2 LYS A 20 22.746 5.816 -0.924 1.00 0.00 H new ATOM 0 HD3 LYS A 20 23.472 6.442 -2.391 1.00 0.00 H new ATOM 0 HE2 LYS A 20 21.887 4.510 -2.812 1.00 0.00 H new ATOM 0 HE3 LYS A 20 23.504 4.217 -3.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 23.807 2.543 -1.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 23.208 3.429 -0.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 22.135 2.607 -1.692 1.00 0.00 H new ATOM 310 N GLU A 21 25.906 5.261 3.288 1.00 0.00 N ATOM 311 CA GLU A 21 26.297 5.943 4.512 1.00 0.00 C ATOM 312 C GLU A 21 27.774 5.700 4.789 1.00 0.00 C ATOM 313 O GLU A 21 28.463 6.561 5.330 1.00 0.00 O ATOM 314 CB GLU A 21 25.459 5.434 5.685 1.00 0.00 C ATOM 315 CG GLU A 21 25.441 6.487 6.794 1.00 0.00 C ATOM 316 CD GLU A 21 24.169 7.321 6.698 1.00 0.00 C ATOM 317 OE1 GLU A 21 23.099 6.733 6.680 1.00 0.00 O ATOM 318 OE2 GLU A 21 24.282 8.534 6.646 1.00 0.00 O ATOM 0 H GLU A 21 25.135 4.602 3.395 1.00 0.00 H new ATOM 0 HA GLU A 21 26.126 7.013 4.392 1.00 0.00 H new ATOM 0 HB2 GLU A 21 24.442 5.221 5.354 1.00 0.00 H new ATOM 0 HB3 GLU A 21 25.873 4.499 6.063 1.00 0.00 H new ATOM 0 HG2 GLU A 21 25.495 6.002 7.769 1.00 0.00 H new ATOM 0 HG3 GLU A 21 26.316 7.132 6.709 1.00 0.00 H new ATOM 325 N VAL A 22 28.255 4.521 4.406 1.00 0.00 N ATOM 326 CA VAL A 22 29.656 4.182 4.614 1.00 0.00 C ATOM 327 C VAL A 22 30.553 5.199 3.912 1.00 0.00 C ATOM 328 O VAL A 22 31.727 5.346 4.252 1.00 0.00 O ATOM 329 CB VAL A 22 29.938 2.773 4.079 1.00 0.00 C ATOM 330 CG1 VAL A 22 30.425 2.852 2.630 1.00 0.00 C ATOM 331 CG2 VAL A 22 31.013 2.108 4.940 1.00 0.00 C ATOM 0 H VAL A 22 27.701 3.793 3.955 1.00 0.00 H new ATOM 0 HA VAL A 22 29.870 4.205 5.683 1.00 0.00 H new ATOM 0 HB VAL A 22 29.020 2.186 4.117 1.00 0.00 H new ATOM 0 HG11 VAL A 22 30.623 1.847 2.257 1.00 0.00 H new ATOM 0 HG12 VAL A 22 29.659 3.323 2.014 1.00 0.00 H new ATOM 0 HG13 VAL A 22 31.340 3.442 2.585 1.00 0.00 H new ATOM 0 HG21 VAL A 22 31.215 1.106 4.561 1.00 0.00 H new ATOM 0 HG22 VAL A 22 31.927 2.701 4.903 1.00 0.00 H new ATOM 0 HG23 VAL A 22 30.665 2.043 5.971 1.00 0.00 H new ATOM 341 N VAL A 23 29.986 5.902 2.933 1.00 0.00 N ATOM 342 CA VAL A 23 30.742 6.908 2.192 1.00 0.00 C ATOM 343 C VAL A 23 31.607 7.720 3.141 1.00 0.00 C ATOM 344 O VAL A 23 32.605 8.313 2.732 1.00 0.00 O ATOM 345 CB VAL A 23 29.783 7.835 1.441 1.00 0.00 C ATOM 346 CG1 VAL A 23 28.886 8.569 2.440 1.00 0.00 C ATOM 347 CG2 VAL A 23 30.588 8.859 0.635 1.00 0.00 C ATOM 0 H VAL A 23 29.016 5.795 2.637 1.00 0.00 H new ATOM 0 HA VAL A 23 31.386 6.402 1.473 1.00 0.00 H new ATOM 0 HB VAL A 23 29.165 7.242 0.767 1.00 0.00 H new ATOM 0 HG11 VAL A 23 28.205 9.228 1.902 1.00 0.00 H new ATOM 0 HG12 VAL A 23 28.310 7.843 3.014 1.00 0.00 H new ATOM 0 HG13 VAL A 23 29.503 9.160 3.117 1.00 0.00 H new ATOM 0 HG21 VAL A 23 29.905 9.519 0.100 1.00 0.00 H new ATOM 0 HG22 VAL A 23 31.207 9.448 1.311 1.00 0.00 H new ATOM 0 HG23 VAL A 23 31.225 8.339 -0.081 1.00 0.00 H new ATOM 357 N GLU A 24 31.227 7.734 4.413 1.00 0.00 N ATOM 358 CA GLU A 24 31.993 8.471 5.408 1.00 0.00 C ATOM 359 C GLU A 24 33.468 8.106 5.297 1.00 0.00 C ATOM 360 O GLU A 24 34.343 8.953 5.476 1.00 0.00 O ATOM 361 CB GLU A 24 31.487 8.142 6.815 1.00 0.00 C ATOM 362 CG GLU A 24 30.324 9.067 7.200 1.00 0.00 C ATOM 363 CD GLU A 24 28.999 8.445 6.775 1.00 0.00 C ATOM 364 OE1 GLU A 24 28.490 7.621 7.517 1.00 0.00 O ATOM 365 OE2 GLU A 24 28.514 8.799 5.714 1.00 0.00 O ATOM 0 H GLU A 24 30.405 7.251 4.775 1.00 0.00 H new ATOM 0 HA GLU A 24 31.869 9.539 5.227 1.00 0.00 H new ATOM 0 HB2 GLU A 24 31.161 7.103 6.857 1.00 0.00 H new ATOM 0 HB3 GLU A 24 32.299 8.251 7.534 1.00 0.00 H new ATOM 0 HG2 GLU A 24 30.326 9.238 8.276 1.00 0.00 H new ATOM 0 HG3 GLU A 24 30.448 10.039 6.723 1.00 0.00 H new ATOM 372 N GLU A 25 33.737 6.840 4.992 1.00 0.00 N ATOM 373 CA GLU A 25 35.113 6.384 4.849 1.00 0.00 C ATOM 374 C GLU A 25 35.846 7.281 3.863 1.00 0.00 C ATOM 375 O GLU A 25 37.076 7.303 3.817 1.00 0.00 O ATOM 376 CB GLU A 25 35.143 4.940 4.347 1.00 0.00 C ATOM 377 CG GLU A 25 34.797 3.988 5.495 1.00 0.00 C ATOM 378 CD GLU A 25 36.058 3.627 6.272 1.00 0.00 C ATOM 379 OE1 GLU A 25 37.052 4.314 6.103 1.00 0.00 O ATOM 380 OE2 GLU A 25 36.012 2.667 7.025 1.00 0.00 O ATOM 0 H GLU A 25 33.030 6.121 4.841 1.00 0.00 H new ATOM 0 HA GLU A 25 35.604 6.430 5.821 1.00 0.00 H new ATOM 0 HB2 GLU A 25 34.432 4.814 3.530 1.00 0.00 H new ATOM 0 HB3 GLU A 25 36.130 4.703 3.950 1.00 0.00 H new ATOM 0 HG2 GLU A 25 34.072 4.456 6.160 1.00 0.00 H new ATOM 0 HG3 GLU A 25 34.332 3.084 5.101 1.00 0.00 H new ATOM 387 N ALA A 26 35.073 8.023 3.075 1.00 0.00 N ATOM 388 CA ALA A 26 35.647 8.928 2.088 1.00 0.00 C ATOM 389 C ALA A 26 36.497 9.993 2.773 1.00 0.00 C ATOM 390 O ALA A 26 37.366 10.604 2.151 1.00 0.00 O ATOM 391 CB ALA A 26 34.530 9.597 1.286 1.00 0.00 C ATOM 0 H ALA A 26 34.053 8.015 3.101 1.00 0.00 H new ATOM 0 HA ALA A 26 36.282 8.352 1.414 1.00 0.00 H new ATOM 0 HB1 ALA A 26 34.965 10.273 0.550 1.00 0.00 H new ATOM 0 HB2 ALA A 26 33.942 8.834 0.776 1.00 0.00 H new ATOM 0 HB3 ALA A 26 33.886 10.162 1.960 1.00 0.00 H new