USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 185 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 82:sc= 0.961 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 86:sc= 0.0529 USER MOD ----------------------------------------------------------------- ATOM 17 N LYS A 2 3.362 1.418 -3.124 1.00 23.22 N ATOM 18 CA LYS A 2 3.797 2.729 -3.590 1.00 14.44 C ATOM 19 C LYS A 2 2.657 3.463 -4.290 1.00 63.21 C ATOM 20 O LYS A 2 2.690 4.684 -4.438 1.00 31.34 O ATOM 21 CB LYS A 2 4.987 2.587 -4.541 1.00 11.10 C ATOM 22 CG LYS A 2 4.598 2.137 -5.939 1.00 20.05 C ATOM 23 CD LYS A 2 4.348 3.322 -6.857 1.00 31.34 C ATOM 24 CE LYS A 2 5.610 3.725 -7.603 1.00 25.22 C ATOM 25 NZ LYS A 2 5.318 4.662 -8.723 1.00 34.42 N ATOM 0 HA LYS A 2 4.103 3.313 -2.722 1.00 14.44 H new ATOM 0 HB2 LYS A 2 5.505 3.544 -4.607 1.00 11.10 H new ATOM 0 HB3 LYS A 2 5.693 1.871 -4.121 1.00 11.10 H new ATOM 0 HG2 LYS A 2 5.390 1.514 -6.355 1.00 20.05 H new ATOM 0 HG3 LYS A 2 3.701 1.520 -5.887 1.00 20.05 H new ATOM 0 HD2 LYS A 2 3.566 3.070 -7.573 1.00 31.34 H new ATOM 0 HD3 LYS A 2 3.985 4.167 -6.272 1.00 31.34 H new ATOM 0 HE2 LYS A 2 6.307 4.195 -6.909 1.00 25.22 H new ATOM 0 HE3 LYS A 2 6.101 2.834 -7.994 1.00 25.22 H new ATOM 0 HZ1 LYS A 2 6.204 4.912 -9.206 1.00 34.42 H new ATOM 0 HZ2 LYS A 2 4.673 4.205 -9.399 1.00 34.42 H new ATOM 0 HZ3 LYS A 2 4.873 5.524 -8.348 1.00 34.42 H new ATOM 39 N GLY A 3 1.649 2.709 -4.719 1.00 3.10 N ATOM 40 CA GLY A 3 0.513 3.306 -5.397 1.00 64.54 C ATOM 41 C GLY A 3 -0.301 4.203 -4.486 1.00 64.41 C ATOM 42 O GLY A 3 -0.822 5.230 -4.920 1.00 34.21 O ATOM 0 H GLY A 3 1.599 1.696 -4.609 1.00 3.10 H new ATOM 0 HA2 GLY A 3 0.866 3.885 -6.250 1.00 64.54 H new ATOM 0 HA3 GLY A 3 -0.127 2.516 -5.791 1.00 64.54 H new ATOM 46 N ARG A 4 -0.411 3.814 -3.220 1.00 70.52 N ATOM 47 CA ARG A 4 -1.170 4.589 -2.246 1.00 71.42 C ATOM 48 C ARG A 4 -0.493 5.928 -1.971 1.00 11.13 C ATOM 49 O ARG A 4 -1.159 6.956 -1.839 1.00 62.43 O ATOM 50 CB ARG A 4 -1.319 3.803 -0.942 1.00 75.21 C ATOM 51 CG ARG A 4 -2.189 2.563 -1.074 1.00 42.13 C ATOM 52 CD ARG A 4 -3.643 2.927 -1.332 1.00 3.14 C ATOM 53 NE ARG A 4 -4.468 2.763 -0.138 1.00 4.23 N ATOM 54 CZ ARG A 4 -5.792 2.664 -0.167 1.00 61.23 C ATOM 55 NH1 ARG A 4 -6.438 2.711 -1.324 1.00 42.02 N ATOM 56 NH2 ARG A 4 -6.473 2.516 0.962 1.00 42.40 N ATOM 0 H ARG A 4 0.016 2.967 -2.845 1.00 70.52 H new ATOM 0 HA ARG A 4 -2.159 4.780 -2.662 1.00 71.42 H new ATOM 0 HB2 ARG A 4 -0.330 3.507 -0.591 1.00 75.21 H new ATOM 0 HB3 ARG A 4 -1.745 4.456 -0.181 1.00 75.21 H new ATOM 0 HG2 ARG A 4 -1.818 1.942 -1.890 1.00 42.13 H new ATOM 0 HG3 ARG A 4 -2.118 1.969 -0.163 1.00 42.13 H new ATOM 0 HD2 ARG A 4 -3.703 3.960 -1.675 1.00 3.14 H new ATOM 0 HD3 ARG A 4 -4.037 2.302 -2.133 1.00 3.14 H new ATOM 0 HE ARG A 4 -4.001 2.722 0.768 1.00 4.23 H new ATOM 0 HH11 ARG A 4 -5.918 2.823 -2.194 1.00 42.02 H new ATOM 0 HH12 ARG A 4 -7.455 2.635 -1.344 1.00 42.02 H new ATOM 0 HH21 ARG A 4 -5.980 2.478 1.854 1.00 42.40 H new ATOM 0 HH22 ARG A 4 -7.490 2.440 0.938 1.00 42.40 H new ATOM 70 N ILE A 5 0.833 5.908 -1.884 1.00 53.31 N ATOM 71 CA ILE A 5 1.599 7.121 -1.625 1.00 30.21 C ATOM 72 C ILE A 5 1.888 7.875 -2.918 1.00 43.21 C ATOM 73 O ILE A 5 2.191 9.068 -2.898 1.00 50.43 O ATOM 74 CB ILE A 5 2.931 6.805 -0.919 1.00 71.10 C ATOM 75 CG1 ILE A 5 3.744 5.804 -1.742 1.00 24.21 C ATOM 76 CG2 ILE A 5 2.674 6.264 0.480 1.00 51.24 C ATOM 77 CD1 ILE A 5 5.214 5.782 -1.386 1.00 44.51 C ATOM 0 H ILE A 5 1.399 5.066 -1.989 1.00 53.31 H new ATOM 0 HA ILE A 5 0.990 7.746 -0.972 1.00 30.21 H new ATOM 0 HB ILE A 5 3.506 7.727 -0.831 1.00 71.10 H new ATOM 0 HG12 ILE A 5 3.329 4.806 -1.599 1.00 24.21 H new ATOM 0 HG13 ILE A 5 3.638 6.045 -2.800 1.00 24.21 H new ATOM 0 HG21 ILE A 5 3.625 6.045 0.966 1.00 51.24 H new ATOM 0 HG22 ILE A 5 2.131 7.007 1.063 1.00 51.24 H new ATOM 0 HG23 ILE A 5 2.082 5.351 0.414 1.00 51.24 H new ATOM 0 HD11 ILE A 5 5.728 5.050 -2.009 1.00 44.51 H new ATOM 0 HD12 ILE A 5 5.644 6.769 -1.556 1.00 44.51 H new ATOM 0 HD13 ILE A 5 5.330 5.511 -0.337 1.00 44.51 H new ATOM 89 N ASP A 6 1.792 7.172 -4.041 1.00 34.01 N ATOM 90 CA ASP A 6 2.040 7.776 -5.345 1.00 30.30 C ATOM 91 C ASP A 6 0.945 8.778 -5.697 1.00 45.30 C ATOM 92 O ASP A 6 1.210 9.810 -6.313 1.00 3.55 O ATOM 93 CB ASP A 6 2.125 6.694 -6.423 1.00 55.55 C ATOM 94 CG ASP A 6 2.123 7.273 -7.825 1.00 1.13 C ATOM 95 OD1 ASP A 6 3.131 7.904 -8.208 1.00 30.33 O ATOM 96 OD2 ASP A 6 1.114 7.095 -8.539 1.00 25.32 O ATOM 0 H ASP A 6 1.544 6.183 -4.075 1.00 34.01 H new ATOM 0 HA ASP A 6 2.991 8.307 -5.298 1.00 30.30 H new ATOM 0 HB2 ASP A 6 3.033 6.109 -6.276 1.00 55.55 H new ATOM 0 HB3 ASP A 6 1.284 6.010 -6.314 1.00 55.55 H new ATOM 101 N ALA A 7 -0.285 8.466 -5.303 1.00 42.20 N ATOM 102 CA ALA A 7 -1.419 9.340 -5.576 1.00 71.00 C ATOM 103 C ALA A 7 -1.211 10.718 -4.958 1.00 15.41 C ATOM 104 O ALA A 7 -1.252 11.743 -5.639 1.00 51.30 O ATOM 105 CB ALA A 7 -2.705 8.714 -5.056 1.00 4.24 C ATOM 0 H ALA A 7 -0.522 7.615 -4.794 1.00 42.20 H new ATOM 0 HA ALA A 7 -1.499 9.464 -6.656 1.00 71.00 H new ATOM 0 HB1 ALA A 7 -3.544 9.378 -5.267 1.00 4.24 H new ATOM 0 HB2 ALA A 7 -2.868 7.755 -5.548 1.00 4.24 H new ATOM 0 HB3 ALA A 7 -2.626 8.560 -3.980 1.00 4.24 H new ATOM 111 N PRO A 8 -0.984 10.747 -3.636 1.00 52.13 N ATOM 112 CA PRO A 8 -0.766 11.994 -2.897 1.00 40.25 C ATOM 113 C PRO A 8 0.570 12.645 -3.240 1.00 73.03 C ATOM 114 O PRO A 8 0.709 13.867 -3.181 1.00 22.32 O ATOM 115 CB PRO A 8 -0.783 11.547 -1.434 1.00 22.13 C ATOM 116 CG PRO A 8 -0.380 10.113 -1.471 1.00 41.11 C ATOM 117 CD PRO A 8 -0.922 9.564 -2.762 1.00 13.14 C ATOM 0 HA PRO A 8 -1.518 12.746 -3.136 1.00 40.25 H new ATOM 0 HB2 PRO A 8 -0.092 12.137 -0.832 1.00 22.13 H new ATOM 0 HB3 PRO A 8 -1.773 11.669 -0.994 1.00 22.13 H new ATOM 0 HG2 PRO A 8 0.704 10.011 -1.428 1.00 41.11 H new ATOM 0 HG3 PRO A 8 -0.785 9.572 -0.616 1.00 41.11 H new ATOM 0 HD2 PRO A 8 -0.272 8.793 -3.175 1.00 13.14 H new ATOM 0 HD3 PRO A 8 -1.905 9.113 -2.626 1.00 13.14 H new ATOM 125 N ASP A 9 1.549 11.822 -3.599 1.00 74.24 N ATOM 126 CA ASP A 9 2.873 12.318 -3.954 1.00 24.25 C ATOM 127 C ASP A 9 2.894 12.838 -5.388 1.00 34.25 C ATOM 128 O ASP A 9 3.799 13.575 -5.779 1.00 14.11 O ATOM 129 CB ASP A 9 3.917 11.213 -3.784 1.00 22.22 C ATOM 130 CG ASP A 9 4.210 10.911 -2.327 1.00 55.31 C ATOM 131 OD1 ASP A 9 3.856 11.744 -1.467 1.00 2.32 O ATOM 132 OD2 ASP A 9 4.792 9.843 -2.047 1.00 64.44 O ATOM 0 H ASP A 9 1.450 10.808 -3.652 1.00 74.24 H new ATOM 0 HA ASP A 9 3.115 13.143 -3.285 1.00 24.25 H new ATOM 0 HB2 ASP A 9 3.565 10.306 -4.276 1.00 22.22 H new ATOM 0 HB3 ASP A 9 4.840 11.509 -4.283 1.00 22.22 H new ATOM 137 N PHE A 10 1.890 12.448 -6.167 1.00 65.11 N ATOM 138 CA PHE A 10 1.794 12.873 -7.559 1.00 31.13 C ATOM 139 C PHE A 10 1.762 14.395 -7.662 1.00 35.15 C ATOM 140 O PHE A 10 2.566 15.013 -8.360 1.00 33.51 O ATOM 141 CB PHE A 10 0.543 12.280 -8.210 1.00 33.34 C ATOM 142 CG PHE A 10 0.814 11.599 -9.521 1.00 3.13 C ATOM 143 CD1 PHE A 10 1.726 10.559 -9.601 1.00 4.33 C ATOM 144 CD2 PHE A 10 0.158 12.000 -10.673 1.00 71.23 C ATOM 145 CE1 PHE A 10 1.978 9.931 -10.806 1.00 24.54 C ATOM 146 CE2 PHE A 10 0.406 11.375 -11.881 1.00 35.42 C ATOM 147 CZ PHE A 10 1.318 10.340 -11.947 1.00 72.43 C ATOM 0 H PHE A 10 1.132 11.839 -5.858 1.00 65.11 H new ATOM 0 HA PHE A 10 2.676 12.509 -8.086 1.00 31.13 H new ATOM 0 HB2 PHE A 10 0.091 11.563 -7.524 1.00 33.34 H new ATOM 0 HB3 PHE A 10 -0.187 13.075 -8.367 1.00 33.34 H new ATOM 0 HD1 PHE A 10 2.246 10.235 -8.711 1.00 4.33 H new ATOM 0 HD2 PHE A 10 -0.555 12.810 -10.627 1.00 71.23 H new ATOM 0 HE1 PHE A 10 2.691 9.121 -10.855 1.00 24.54 H new ATOM 0 HE2 PHE A 10 -0.113 11.696 -12.772 1.00 35.42 H new ATOM 0 HZ PHE A 10 1.514 9.851 -12.890 1.00 72.43 H new ATOM 157 N PRO A 11 0.809 15.015 -6.950 1.00 10.44 N ATOM 158 CA PRO A 11 0.648 16.472 -6.944 1.00 12.43 C ATOM 159 C PRO A 11 1.788 17.179 -6.218 1.00 33.20 C ATOM 160 O PRO A 11 2.092 18.338 -6.500 1.00 31.22 O ATOM 161 CB PRO A 11 -0.672 16.680 -6.197 1.00 0.24 C ATOM 162 CG PRO A 11 -0.811 15.475 -5.331 1.00 53.44 C ATOM 163 CD PRO A 11 -0.184 14.342 -6.095 1.00 43.32 C ATOM 0 HA PRO A 11 0.653 16.886 -7.952 1.00 12.43 H new ATOM 0 HB2 PRO A 11 -0.651 17.594 -5.603 1.00 0.24 H new ATOM 0 HB3 PRO A 11 -1.509 16.769 -6.889 1.00 0.24 H new ATOM 0 HG2 PRO A 11 -0.312 15.623 -4.373 1.00 53.44 H new ATOM 0 HG3 PRO A 11 -1.859 15.268 -5.116 1.00 53.44 H new ATOM 0 HD2 PRO A 11 0.285 13.618 -5.428 1.00 43.32 H new ATOM 0 HD3 PRO A 11 -0.922 13.799 -6.686 1.00 43.32 H new ATOM 171 N SER A 12 2.415 16.473 -5.283 1.00 22.13 N ATOM 172 CA SER A 12 3.520 17.034 -4.514 1.00 40.11 C ATOM 173 C SER A 12 4.831 16.924 -5.287 1.00 32.21 C ATOM 174 O SER A 12 5.798 17.627 -4.994 1.00 52.14 O ATOM 175 CB SER A 12 3.647 16.319 -3.167 1.00 41.34 C ATOM 176 OG SER A 12 2.375 15.947 -2.666 1.00 23.23 O ATOM 0 H SER A 12 2.177 15.512 -5.039 1.00 22.13 H new ATOM 0 HA SER A 12 3.309 18.089 -4.339 1.00 40.11 H new ATOM 0 HB2 SER A 12 4.271 15.432 -3.280 1.00 41.34 H new ATOM 0 HB3 SER A 12 4.147 16.971 -2.451 1.00 41.34 H new ATOM 0 HG SER A 12 2.089 15.110 -3.088 1.00 23.23 H new ATOM 182 N SER A 13 4.855 16.035 -6.275 1.00 53.33 N ATOM 183 CA SER A 13 6.047 15.829 -7.089 1.00 21.21 C ATOM 184 C SER A 13 6.481 17.130 -7.757 1.00 1.13 C ATOM 185 O SER A 13 7.634 17.551 -7.664 1.00 25.20 O ATOM 186 CB SER A 13 5.787 14.759 -8.151 1.00 55.33 C ATOM 187 OG SER A 13 6.631 14.940 -9.275 1.00 21.03 O ATOM 0 H SER A 13 4.063 15.446 -6.531 1.00 53.33 H new ATOM 0 HA SER A 13 6.850 15.492 -6.433 1.00 21.21 H new ATOM 0 HB2 SER A 13 5.953 13.770 -7.723 1.00 55.33 H new ATOM 0 HB3 SER A 13 4.744 14.800 -8.465 1.00 55.33 H new ATOM 0 HG SER A 13 6.446 14.243 -9.938 1.00 21.03 H new ATOM 193 N PRO A 14 5.535 17.784 -8.447 1.00 62.12 N ATOM 194 CA PRO A 14 5.795 19.047 -9.144 1.00 54.13 C ATOM 195 C PRO A 14 6.028 20.204 -8.179 1.00 45.33 C ATOM 196 O PRO A 14 6.682 21.189 -8.523 1.00 30.13 O ATOM 197 CB PRO A 14 4.515 19.275 -9.953 1.00 0.32 C ATOM 198 CG PRO A 14 3.458 18.536 -9.206 1.00 45.45 C ATOM 199 CD PRO A 14 4.139 17.341 -8.600 1.00 63.40 C ATOM 0 HA PRO A 14 6.698 18.999 -9.753 1.00 54.13 H new ATOM 0 HB2 PRO A 14 4.278 20.336 -10.028 1.00 0.32 H new ATOM 0 HB3 PRO A 14 4.617 18.898 -10.971 1.00 0.32 H new ATOM 0 HG2 PRO A 14 3.013 19.165 -8.435 1.00 45.45 H new ATOM 0 HG3 PRO A 14 2.651 18.230 -9.872 1.00 45.45 H new ATOM 0 HD2 PRO A 14 3.696 17.070 -7.642 1.00 63.40 H new ATOM 0 HD3 PRO A 14 4.064 16.466 -9.245 1.00 63.40 H new ATOM 207 N ALA A 15 5.491 20.079 -6.970 1.00 72.44 N ATOM 208 CA ALA A 15 5.643 21.113 -5.955 1.00 45.20 C ATOM 209 C ALA A 15 7.002 21.013 -5.269 1.00 51.35 C ATOM 210 O ALA A 15 7.646 22.027 -4.997 1.00 32.13 O ATOM 211 CB ALA A 15 4.524 21.015 -4.929 1.00 51.33 C ATOM 0 H ALA A 15 4.946 19.271 -6.670 1.00 72.44 H new ATOM 0 HA ALA A 15 5.584 22.083 -6.449 1.00 45.20 H new ATOM 0 HB1 ALA A 15 4.651 21.794 -4.177 1.00 51.33 H new ATOM 0 HB2 ALA A 15 3.562 21.143 -5.426 1.00 51.33 H new ATOM 0 HB3 ALA A 15 4.556 20.037 -4.448 1.00 51.33 H new ATOM 217 N ILE A 16 7.431 19.787 -4.993 1.00 62.41 N ATOM 218 CA ILE A 16 8.713 19.556 -4.340 1.00 24.34 C ATOM 219 C ILE A 16 9.873 19.834 -5.290 1.00 71.43 C ATOM 220 O ILE A 16 10.889 20.408 -4.897 1.00 12.33 O ATOM 221 CB ILE A 16 8.827 18.111 -3.818 1.00 2.23 C ATOM 222 CG1 ILE A 16 7.901 17.905 -2.617 1.00 43.21 C ATOM 223 CG2 ILE A 16 10.267 17.795 -3.443 1.00 45.31 C ATOM 224 CD1 ILE A 16 8.270 18.750 -1.418 1.00 22.24 C ATOM 0 H ILE A 16 6.910 18.938 -5.211 1.00 62.41 H new ATOM 0 HA ILE A 16 8.765 20.244 -3.496 1.00 24.34 H new ATOM 0 HB ILE A 16 8.521 17.429 -4.611 1.00 2.23 H new ATOM 0 HG12 ILE A 16 6.878 18.136 -2.913 1.00 43.21 H new ATOM 0 HG13 ILE A 16 7.920 16.854 -2.330 1.00 43.21 H new ATOM 0 HG21 ILE A 16 10.331 16.771 -3.076 1.00 45.31 H new ATOM 0 HG22 ILE A 16 10.904 17.907 -4.320 1.00 45.31 H new ATOM 0 HG23 ILE A 16 10.599 18.481 -2.664 1.00 45.31 H new ATOM 0 HD11 ILE A 16 7.572 18.552 -0.605 1.00 22.24 H new ATOM 0 HD12 ILE A 16 9.281 18.502 -1.096 1.00 22.24 H new ATOM 0 HD13 ILE A 16 8.223 19.805 -1.688 1.00 22.24 H new ATOM 236 N LEU A 17 9.714 19.424 -6.544 1.00 20.32 N ATOM 237 CA LEU A 17 10.747 19.630 -7.553 1.00 1.10 C ATOM 238 C LEU A 17 10.844 21.102 -7.940 1.00 53.22 C ATOM 239 O LEU A 17 11.920 21.599 -8.268 1.00 5.14 O ATOM 240 CB LEU A 17 10.453 18.783 -8.792 1.00 42.25 C ATOM 241 CG LEU A 17 11.601 18.635 -9.792 1.00 1.12 C ATOM 242 CD1 LEU A 17 11.634 17.226 -10.362 1.00 22.53 C ATOM 243 CD2 LEU A 17 11.472 19.661 -10.908 1.00 71.13 C ATOM 0 H LEU A 17 8.880 18.947 -6.886 1.00 20.32 H new ATOM 0 HA LEU A 17 11.702 19.322 -7.128 1.00 1.10 H new ATOM 0 HB2 LEU A 17 10.153 17.788 -8.464 1.00 42.25 H new ATOM 0 HB3 LEU A 17 9.599 19.219 -9.311 1.00 42.25 H new ATOM 0 HG LEU A 17 12.539 18.815 -9.267 1.00 1.12 H new ATOM 0 HD11 LEU A 17 12.457 17.140 -11.071 1.00 22.53 H new ATOM 0 HD12 LEU A 17 11.776 16.509 -9.553 1.00 22.53 H new ATOM 0 HD13 LEU A 17 10.693 17.017 -10.871 1.00 22.53 H new ATOM 0 HD21 LEU A 17 12.297 19.541 -11.610 1.00 71.13 H new ATOM 0 HD22 LEU A 17 10.527 19.513 -11.430 1.00 71.13 H new ATOM 0 HD23 LEU A 17 11.499 20.665 -10.484 1.00 71.13 H new ATOM 255 N GLY A 18 9.710 21.796 -7.898 1.00 70.22 N ATOM 256 CA GLY A 18 9.689 23.205 -8.245 1.00 61.20 C ATOM 257 C GLY A 18 10.134 24.091 -7.098 1.00 61.24 C ATOM 258 O GLY A 18 10.673 25.176 -7.315 1.00 44.12 O ATOM 0 H GLY A 18 8.806 21.407 -7.630 1.00 70.22 H new ATOM 0 HA2 GLY A 18 10.338 23.374 -9.104 1.00 61.20 H new ATOM 0 HA3 GLY A 18 8.680 23.487 -8.548 1.00 61.20 H new ATOM 262 N LYS A 19 9.907 23.629 -5.873 1.00 51.04 N ATOM 263 CA LYS A 19 10.287 24.386 -4.687 1.00 3.31 C ATOM 264 C LYS A 19 11.774 24.222 -4.390 1.00 64.40 C ATOM 265 O LYS A 19 12.419 25.134 -3.874 1.00 54.53 O ATOM 266 CB LYS A 19 9.462 23.932 -3.481 1.00 2.44 C ATOM 267 CG LYS A 19 8.054 24.501 -3.458 1.00 71.23 C ATOM 268 CD LYS A 19 7.136 23.682 -2.566 1.00 2.32 C ATOM 269 CE LYS A 19 6.213 24.573 -1.749 1.00 54.34 C ATOM 270 NZ LYS A 19 6.690 24.730 -0.348 1.00 14.25 N ATOM 0 H LYS A 19 9.461 22.733 -5.676 1.00 51.04 H new ATOM 0 HA LYS A 19 10.087 25.440 -4.880 1.00 3.31 H new ATOM 0 HB2 LYS A 19 9.405 22.843 -3.480 1.00 2.44 H new ATOM 0 HB3 LYS A 19 9.978 24.225 -2.567 1.00 2.44 H new ATOM 0 HG2 LYS A 19 8.083 25.531 -3.104 1.00 71.23 H new ATOM 0 HG3 LYS A 19 7.653 24.523 -4.471 1.00 71.23 H new ATOM 0 HD2 LYS A 19 6.541 23.004 -3.179 1.00 2.32 H new ATOM 0 HD3 LYS A 19 7.734 23.064 -1.896 1.00 2.32 H new ATOM 0 HE2 LYS A 19 6.143 25.553 -2.221 1.00 54.34 H new ATOM 0 HE3 LYS A 19 5.209 24.149 -1.745 1.00 54.34 H new ATOM 0 HZ1 LYS A 19 6.034 25.344 0.175 1.00 14.25 H new ATOM 0 HZ2 LYS A 19 6.732 23.798 0.111 1.00 14.25 H new ATOM 0 HZ3 LYS A 19 7.638 25.158 -0.350 1.00 14.25 H new ATOM 284 N ALA A 20 12.313 23.053 -4.720 1.00 62.54 N ATOM 285 CA ALA A 20 13.725 22.770 -4.492 1.00 51.32 C ATOM 286 C ALA A 20 14.609 23.642 -5.378 1.00 21.23 C ATOM 287 O ALA A 20 15.681 24.080 -4.961 1.00 61.33 O ATOM 288 CB ALA A 20 14.015 21.297 -4.739 1.00 43.45 C ATOM 0 H ALA A 20 11.793 22.286 -5.146 1.00 62.54 H new ATOM 0 HA ALA A 20 13.954 23.004 -3.452 1.00 51.32 H new ATOM 0 HB1 ALA A 20 15.073 21.100 -4.565 1.00 43.45 H new ATOM 0 HB2 ALA A 20 13.417 20.690 -4.060 1.00 43.45 H new ATOM 0 HB3 ALA A 20 13.764 21.044 -5.769 1.00 43.45 H new ATOM 294 N ALA A 21 14.153 23.889 -6.601 1.00 72.22 N ATOM 295 CA ALA A 21 14.902 24.709 -7.545 1.00 1.12 C ATOM 296 C ALA A 21 14.901 26.174 -7.121 1.00 31.24 C ATOM 297 O ALA A 21 15.909 26.870 -7.249 1.00 72.43 O ATOM 298 CB ALA A 21 14.325 24.563 -8.945 1.00 65.32 C ATOM 0 H ALA A 21 13.268 23.533 -6.962 1.00 72.22 H new ATOM 0 HA ALA A 21 15.935 24.360 -7.551 1.00 1.12 H new ATOM 0 HB1 ALA A 21 14.894 25.181 -9.639 1.00 65.32 H new ATOM 0 HB2 ALA A 21 14.384 23.520 -9.256 1.00 65.32 H new ATOM 0 HB3 ALA A 21 13.283 24.883 -8.944 1.00 65.32 H new ATOM 304 N THR A 22 13.762 26.638 -6.614 1.00 64.34 N ATOM 305 CA THR A 22 13.629 28.020 -6.173 1.00 5.20 C ATOM 306 C THR A 22 14.227 28.214 -4.784 1.00 62.11 C ATOM 307 O THR A 22 14.617 29.322 -4.415 1.00 34.25 O ATOM 308 CB THR A 22 12.154 28.464 -6.151 1.00 65.40 C ATOM 309 OG1 THR A 22 11.571 28.287 -7.447 1.00 14.34 O ATOM 310 CG2 THR A 22 12.033 29.920 -5.728 1.00 64.15 C ATOM 0 H THR A 22 12.919 26.076 -6.499 1.00 64.34 H new ATOM 0 HA THR A 22 14.175 28.634 -6.890 1.00 5.20 H new ATOM 0 HB THR A 22 11.622 27.848 -5.426 1.00 65.40 H new ATOM 0 HG1 THR A 22 11.239 27.369 -7.534 1.00 14.34 H new ATOM 0 HG21 THR A 22 10.982 30.210 -5.720 1.00 64.15 H new ATOM 0 HG22 THR A 22 12.452 30.045 -4.729 1.00 64.15 H new ATOM 0 HG23 THR A 22 12.578 30.550 -6.431 1.00 64.15 H new ATOM 318 N ASP A 23 14.298 27.130 -4.019 1.00 54.12 N ATOM 319 CA ASP A 23 14.850 27.181 -2.671 1.00 21.34 C ATOM 320 C ASP A 23 16.372 27.277 -2.710 1.00 41.12 C ATOM 321 O ASP A 23 16.981 27.986 -1.909 1.00 12.13 O ATOM 322 CB ASP A 23 14.425 25.945 -1.876 1.00 25.12 C ATOM 323 CG ASP A 23 15.000 25.933 -0.473 1.00 1.11 C ATOM 324 OD1 ASP A 23 15.138 27.023 0.121 1.00 2.13 O ATOM 325 OD2 ASP A 23 15.311 24.834 0.031 1.00 30.02 O ATOM 0 H ASP A 23 13.980 26.205 -4.310 1.00 54.12 H new ATOM 0 HA ASP A 23 14.460 28.072 -2.179 1.00 21.34 H new ATOM 0 HB2 ASP A 23 13.337 25.909 -1.820 1.00 25.12 H new ATOM 0 HB3 ASP A 23 14.747 25.048 -2.405 1.00 25.12 H new ATOM 330 N VAL A 24 16.981 26.558 -3.648 1.00 4.14 N ATOM 331 CA VAL A 24 18.432 26.562 -3.792 1.00 2.30 C ATOM 332 C VAL A 24 18.926 27.896 -4.341 1.00 51.02 C ATOM 333 O VAL A 24 19.996 28.376 -3.968 1.00 24.34 O ATOM 334 CB VAL A 24 18.907 25.430 -4.721 1.00 61.53 C ATOM 335 CG1 VAL A 24 20.417 25.480 -4.897 1.00 2.23 C ATOM 336 CG2 VAL A 24 18.470 24.077 -4.178 1.00 42.35 C ATOM 0 H VAL A 24 16.492 25.966 -4.319 1.00 4.14 H new ATOM 0 HA VAL A 24 18.849 26.405 -2.797 1.00 2.30 H new ATOM 0 HB VAL A 24 18.447 25.570 -5.699 1.00 61.53 H new ATOM 0 HG11 VAL A 24 20.733 24.672 -5.557 1.00 2.23 H new ATOM 0 HG12 VAL A 24 20.701 26.437 -5.334 1.00 2.23 H new ATOM 0 HG13 VAL A 24 20.900 25.366 -3.927 1.00 2.23 H new ATOM 0 HG21 VAL A 24 18.814 23.288 -4.847 1.00 42.35 H new ATOM 0 HG22 VAL A 24 18.900 23.926 -3.188 1.00 42.35 H new ATOM 0 HG23 VAL A 24 17.383 24.046 -4.110 1.00 42.35 H new ATOM 346 N VAL A 25 18.138 28.492 -5.231 1.00 30.41 N ATOM 347 CA VAL A 25 18.494 29.772 -5.831 1.00 73.22 C ATOM 348 C VAL A 25 18.399 30.902 -4.812 1.00 60.23 C ATOM 349 O VAL A 25 19.210 31.828 -4.820 1.00 75.22 O ATOM 350 CB VAL A 25 17.586 30.100 -7.032 1.00 2.24 C ATOM 351 CG1 VAL A 25 17.950 31.454 -7.622 1.00 24.10 C ATOM 352 CG2 VAL A 25 17.681 29.007 -8.085 1.00 75.02 C ATOM 0 H VAL A 25 17.249 28.108 -5.552 1.00 30.41 H new ATOM 0 HA VAL A 25 19.524 29.685 -6.177 1.00 73.22 H new ATOM 0 HB VAL A 25 16.554 30.148 -6.684 1.00 2.24 H new ATOM 0 HG11 VAL A 25 17.298 31.669 -8.469 1.00 24.10 H new ATOM 0 HG12 VAL A 25 17.826 32.227 -6.863 1.00 24.10 H new ATOM 0 HG13 VAL A 25 18.987 31.438 -7.957 1.00 24.10 H new ATOM 0 HG21 VAL A 25 17.033 29.255 -8.926 1.00 75.02 H new ATOM 0 HG22 VAL A 25 18.711 28.925 -8.432 1.00 75.02 H new ATOM 0 HG23 VAL A 25 17.367 28.057 -7.653 1.00 75.02 H new ATOM 362 N ALA A 26 17.404 30.819 -3.935 1.00 72.35 N ATOM 363 CA ALA A 26 17.204 31.833 -2.908 1.00 4.11 C ATOM 364 C ALA A 26 18.150 31.616 -1.731 1.00 51.14 C ATOM 365 O ALA A 26 18.558 32.568 -1.067 1.00 43.23 O ATOM 366 CB ALA A 26 15.759 31.827 -2.434 1.00 34.12 C ATOM 0 H ALA A 26 16.724 30.059 -3.916 1.00 72.35 H new ATOM 0 HA ALA A 26 17.427 32.806 -3.345 1.00 4.11 H new ATOM 0 HB1 ALA A 26 15.625 32.590 -1.667 1.00 34.12 H new ATOM 0 HB2 ALA A 26 15.099 32.038 -3.275 1.00 34.12 H new ATOM 0 HB3 ALA A 26 15.516 30.849 -2.019 1.00 34.12 H new ATOM 372 N ALA A 27 18.493 30.357 -1.479 1.00 4.33 N ATOM 373 CA ALA A 27 19.392 30.016 -0.383 1.00 31.01 C ATOM 374 C ALA A 27 20.848 30.244 -0.775 1.00 53.51 C ATOM 375 O ALA A 27 21.662 30.668 0.045 1.00 21.43 O ATOM 376 CB ALA A 27 19.179 28.571 0.044 1.00 52.12 C ATOM 0 H ALA A 27 18.162 29.557 -2.018 1.00 4.33 H new ATOM 0 HA ALA A 27 19.163 30.670 0.458 1.00 31.01 H new ATOM 0 HB1 ALA A 27 19.857 28.330 0.863 1.00 52.12 H new ATOM 0 HB2 ALA A 27 18.149 28.437 0.374 1.00 52.12 H new ATOM 0 HB3 ALA A 27 19.379 27.909 -0.799 1.00 52.12 H new