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 180:sc= 0 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N LYS A 2 3.278 1.631 -2.829 1.00 13.02 N ATOM 18 CA LYS A 2 3.712 2.928 -3.333 1.00 52.33 C ATOM 19 C LYS A 2 2.577 3.634 -4.068 1.00 75.23 C ATOM 20 O LYS A 2 2.606 4.849 -4.256 1.00 2.44 O ATOM 21 CB LYS A 2 4.912 2.760 -4.268 1.00 74.42 C ATOM 22 CG LYS A 2 4.538 2.263 -5.654 1.00 32.51 C ATOM 23 CD LYS A 2 4.292 3.416 -6.613 1.00 23.45 C ATOM 24 CE LYS A 2 5.561 3.799 -7.359 1.00 54.33 C ATOM 25 NZ LYS A 2 5.263 4.354 -8.709 1.00 63.31 N ATOM 0 HA LYS A 2 4.006 3.540 -2.481 1.00 52.33 H new ATOM 0 HB2 LYS A 2 5.426 3.716 -4.361 1.00 74.42 H new ATOM 0 HB3 LYS A 2 5.617 2.061 -3.818 1.00 74.42 H new ATOM 0 HG2 LYS A 2 5.336 1.630 -6.042 1.00 32.51 H new ATOM 0 HG3 LYS A 2 3.643 1.644 -5.590 1.00 32.51 H new ATOM 0 HD2 LYS A 2 3.518 3.137 -7.328 1.00 23.45 H new ATOM 0 HD3 LYS A 2 3.919 4.278 -6.060 1.00 23.45 H new ATOM 0 HE2 LYS A 2 6.116 4.535 -6.778 1.00 54.33 H new ATOM 0 HE3 LYS A 2 6.202 2.923 -7.459 1.00 54.33 H new ATOM 0 HZ1 LYS A 2 6.153 4.603 -9.186 1.00 63.31 H new ATOM 0 HZ2 LYS A 2 4.755 3.642 -9.273 1.00 63.31 H new ATOM 0 HZ3 LYS A 2 4.672 5.204 -8.612 1.00 63.31 H new ATOM 39 N GLY A 3 1.575 2.863 -4.482 1.00 24.54 N ATOM 40 CA GLY A 3 0.444 3.432 -5.190 1.00 30.10 C ATOM 41 C GLY A 3 -0.382 4.355 -4.316 1.00 72.14 C ATOM 42 O GLY A 3 -0.905 5.364 -4.789 1.00 0.42 O ATOM 0 H GLY A 3 1.527 1.854 -4.339 1.00 24.54 H new ATOM 0 HA2 GLY A 3 0.803 3.984 -6.058 1.00 30.10 H new ATOM 0 HA3 GLY A 3 -0.189 2.627 -5.564 1.00 30.10 H new ATOM 46 N ARG A 4 -0.502 4.008 -3.039 1.00 42.00 N ATOM 47 CA ARG A 4 -1.273 4.812 -2.098 1.00 61.51 C ATOM 48 C ARG A 4 -0.603 6.162 -1.860 1.00 74.13 C ATOM 49 O ARG A 4 -1.274 7.191 -1.769 1.00 31.43 O ATOM 50 CB ARG A 4 -1.432 4.068 -0.771 1.00 0.24 C ATOM 51 CG ARG A 4 -2.097 2.709 -0.910 1.00 32.34 C ATOM 52 CD ARG A 4 -3.579 2.843 -1.225 1.00 2.04 C ATOM 53 NE ARG A 4 -4.409 2.098 -0.282 1.00 24.12 N ATOM 54 CZ ARG A 4 -5.671 1.760 -0.521 1.00 43.13 C ATOM 55 NH1 ARG A 4 -6.245 2.099 -1.667 1.00 71.33 N ATOM 56 NH2 ARG A 4 -6.361 1.082 0.386 1.00 21.55 N ATOM 0 H ARG A 4 -0.075 3.176 -2.632 1.00 42.00 H new ATOM 0 HA ARG A 4 -2.259 4.987 -2.529 1.00 61.51 H new ATOM 0 HB2 ARG A 4 -0.449 3.937 -0.318 1.00 0.24 H new ATOM 0 HB3 ARG A 4 -2.019 4.682 -0.088 1.00 0.24 H new ATOM 0 HG2 ARG A 4 -1.606 2.142 -1.701 1.00 32.34 H new ATOM 0 HG3 ARG A 4 -1.970 2.144 0.014 1.00 32.34 H new ATOM 0 HD2 ARG A 4 -3.861 3.896 -1.202 1.00 2.04 H new ATOM 0 HD3 ARG A 4 -3.768 2.484 -2.237 1.00 2.04 H new ATOM 0 HE ARG A 4 -3.997 1.822 0.609 1.00 24.12 H new ATOM 0 HH11 ARG A 4 -5.717 2.620 -2.367 1.00 71.33 H new ATOM 0 HH12 ARG A 4 -7.214 1.838 -1.849 1.00 71.33 H new ATOM 0 HH21 ARG A 4 -5.923 0.819 1.269 1.00 21.55 H new ATOM 0 HH22 ARG A 4 -7.330 0.823 0.201 1.00 21.55 H new ATOM 70 N ILE A 5 0.721 6.150 -1.761 1.00 5.23 N ATOM 71 CA ILE A 5 1.481 7.374 -1.534 1.00 71.51 C ATOM 72 C ILE A 5 1.781 8.086 -2.849 1.00 32.23 C ATOM 73 O ILE A 5 2.080 9.280 -2.865 1.00 65.23 O ATOM 74 CB ILE A 5 2.807 7.086 -0.805 1.00 14.32 C ATOM 75 CG1 ILE A 5 3.490 8.397 -0.408 1.00 33.53 C ATOM 76 CG2 ILE A 5 3.724 6.249 -1.684 1.00 1.43 C ATOM 77 CD1 ILE A 5 4.223 8.320 0.913 1.00 32.42 C ATOM 0 H ILE A 5 1.291 5.307 -1.834 1.00 5.23 H new ATOM 0 HA ILE A 5 0.864 8.018 -0.907 1.00 71.51 H new ATOM 0 HB ILE A 5 2.591 6.521 0.102 1.00 14.32 H new ATOM 0 HG12 ILE A 5 4.195 8.681 -1.189 1.00 33.53 H new ATOM 0 HG13 ILE A 5 2.740 9.186 -0.353 1.00 33.53 H new ATOM 0 HG21 ILE A 5 4.657 6.054 -1.155 1.00 1.43 H new ATOM 0 HG22 ILE A 5 3.237 5.303 -1.921 1.00 1.43 H new ATOM 0 HG23 ILE A 5 3.936 6.789 -2.607 1.00 1.43 H new ATOM 0 HD11 ILE A 5 4.683 9.284 1.131 1.00 32.42 H new ATOM 0 HD12 ILE A 5 3.519 8.066 1.706 1.00 32.42 H new ATOM 0 HD13 ILE A 5 4.996 7.554 0.856 1.00 32.42 H new ATOM 89 N ASP A 6 1.696 7.346 -3.949 1.00 23.14 N ATOM 90 CA ASP A 6 1.956 7.907 -5.269 1.00 53.04 C ATOM 91 C ASP A 6 0.864 8.897 -5.663 1.00 72.24 C ATOM 92 O ASP A 6 1.134 9.911 -6.305 1.00 42.41 O ATOM 93 CB ASP A 6 2.050 6.791 -6.311 1.00 42.44 C ATOM 94 CG ASP A 6 2.085 7.325 -7.730 1.00 12.51 C ATOM 95 OD1 ASP A 6 1.000 7.512 -8.320 1.00 3.13 O ATOM 96 OD2 ASP A 6 3.197 7.556 -8.250 1.00 74.05 O ATOM 0 H ASP A 6 1.449 6.356 -3.952 1.00 23.14 H new ATOM 0 HA ASP A 6 2.907 8.439 -5.230 1.00 53.04 H new ATOM 0 HB2 ASP A 6 2.947 6.200 -6.126 1.00 42.44 H new ATOM 0 HB3 ASP A 6 1.198 6.121 -6.199 1.00 42.44 H new ATOM 101 N ALA A 7 -0.371 8.594 -5.275 1.00 64.44 N ATOM 102 CA ALA A 7 -1.503 9.457 -5.587 1.00 71.31 C ATOM 103 C ALA A 7 -1.304 10.853 -5.008 1.00 54.54 C ATOM 104 O ALA A 7 -1.338 11.857 -5.720 1.00 40.25 O ATOM 105 CB ALA A 7 -2.793 8.845 -5.062 1.00 74.54 C ATOM 0 H ALA A 7 -0.612 7.757 -4.744 1.00 64.44 H new ATOM 0 HA ALA A 7 -1.572 9.548 -6.671 1.00 71.31 H new ATOM 0 HB1 ALA A 7 -3.631 9.500 -5.302 1.00 74.54 H new ATOM 0 HB2 ALA A 7 -2.949 7.871 -5.526 1.00 74.54 H new ATOM 0 HB3 ALA A 7 -2.725 8.724 -3.981 1.00 74.54 H new ATOM 111 N PRO A 8 -1.093 10.922 -3.686 1.00 0.24 N ATOM 112 CA PRO A 8 -0.885 12.191 -2.982 1.00 40.41 C ATOM 113 C PRO A 8 0.454 12.833 -3.328 1.00 40.55 C ATOM 114 O PRO A 8 0.593 14.056 -3.300 1.00 55.53 O ATOM 115 CB PRO A 8 -0.919 11.788 -1.506 1.00 2.32 C ATOM 116 CG PRO A 8 -0.514 10.355 -1.495 1.00 61.32 C ATOM 117 CD PRO A 8 -1.040 9.766 -2.775 1.00 12.20 C ATOM 0 HA PRO A 8 -1.635 12.934 -3.252 1.00 40.41 H new ATOM 0 HB2 PRO A 8 -0.236 12.397 -0.914 1.00 2.32 H new ATOM 0 HB3 PRO A 8 -1.914 11.921 -1.082 1.00 2.32 H new ATOM 0 HG2 PRO A 8 0.570 10.256 -1.437 1.00 61.32 H new ATOM 0 HG3 PRO A 8 -0.928 9.839 -0.629 1.00 61.32 H new ATOM 0 HD2 PRO A 8 -0.384 8.983 -3.157 1.00 12.20 H new ATOM 0 HD3 PRO A 8 -2.024 9.318 -2.637 1.00 12.20 H new ATOM 125 N ASP A 9 1.437 12.002 -3.655 1.00 72.52 N ATOM 126 CA ASP A 9 2.765 12.489 -4.009 1.00 21.42 C ATOM 127 C ASP A 9 2.801 12.967 -5.457 1.00 72.30 C ATOM 128 O ASP A 9 3.709 13.694 -5.860 1.00 25.54 O ATOM 129 CB ASP A 9 3.808 11.390 -3.795 1.00 51.35 C ATOM 130 CG ASP A 9 5.181 11.790 -4.299 1.00 0.15 C ATOM 131 OD1 ASP A 9 5.935 12.420 -3.528 1.00 14.13 O ATOM 132 OD2 ASP A 9 5.502 11.474 -5.463 1.00 72.35 O ATOM 0 H ASP A 9 1.339 10.987 -3.682 1.00 72.52 H new ATOM 0 HA ASP A 9 3.000 13.334 -3.361 1.00 21.42 H new ATOM 0 HB2 ASP A 9 3.869 11.152 -2.733 1.00 51.35 H new ATOM 0 HB3 ASP A 9 3.486 10.483 -4.307 1.00 51.35 H new ATOM 137 N PHE A 10 1.807 12.553 -6.236 1.00 51.11 N ATOM 138 CA PHE A 10 1.726 12.937 -7.640 1.00 55.34 C ATOM 139 C PHE A 10 1.690 14.456 -7.788 1.00 23.33 C ATOM 140 O PHE A 10 2.499 15.055 -8.497 1.00 75.24 O ATOM 141 CB PHE A 10 0.484 12.322 -8.288 1.00 74.24 C ATOM 142 CG PHE A 10 0.777 11.577 -9.559 1.00 63.31 C ATOM 143 CD1 PHE A 10 1.679 10.525 -9.568 1.00 73.53 C ATOM 144 CD2 PHE A 10 0.152 11.929 -10.745 1.00 24.05 C ATOM 145 CE1 PHE A 10 1.951 9.836 -10.736 1.00 0.52 C ATOM 146 CE2 PHE A 10 0.420 11.244 -11.915 1.00 3.41 C ATOM 147 CZ PHE A 10 1.322 10.198 -11.911 1.00 34.22 C ATOM 0 H PHE A 10 1.047 11.952 -5.919 1.00 51.11 H new ATOM 0 HA PHE A 10 2.616 12.561 -8.145 1.00 55.34 H new ATOM 0 HB2 PHE A 10 0.013 11.642 -7.578 1.00 74.24 H new ATOM 0 HB3 PHE A 10 -0.236 13.113 -8.498 1.00 74.24 H new ATOM 0 HD1 PHE A 10 2.175 10.240 -8.652 1.00 73.53 H new ATOM 0 HD2 PHE A 10 -0.552 12.748 -10.755 1.00 24.05 H new ATOM 0 HE1 PHE A 10 2.654 9.016 -10.729 1.00 0.52 H new ATOM 0 HE2 PHE A 10 -0.076 11.526 -12.832 1.00 3.41 H new ATOM 0 HZ PHE A 10 1.535 9.664 -12.825 1.00 34.22 H new ATOM 157 N PRO A 11 0.731 15.094 -7.102 1.00 34.03 N ATOM 158 CA PRO A 11 0.566 16.550 -7.139 1.00 52.14 C ATOM 159 C PRO A 11 1.698 17.280 -6.426 1.00 2.35 C ATOM 160 O PRO A 11 2.022 18.420 -6.759 1.00 64.13 O ATOM 161 CB PRO A 11 -0.760 16.776 -6.409 1.00 54.01 C ATOM 162 CG PRO A 11 -0.904 15.596 -5.510 1.00 44.54 C ATOM 163 CD PRO A 11 -0.267 14.443 -6.236 1.00 13.40 C ATOM 0 HA PRO A 11 0.578 16.935 -8.159 1.00 52.14 H new ATOM 0 HB2 PRO A 11 -0.746 17.707 -5.842 1.00 54.01 H new ATOM 0 HB3 PRO A 11 -1.592 16.843 -7.110 1.00 54.01 H new ATOM 0 HG2 PRO A 11 -0.414 15.773 -4.552 1.00 44.54 H new ATOM 0 HG3 PRO A 11 -1.954 15.392 -5.298 1.00 44.54 H new ATOM 0 HD2 PRO A 11 0.198 13.741 -5.544 1.00 13.40 H new ATOM 0 HD3 PRO A 11 -0.998 13.881 -6.817 1.00 13.40 H new ATOM 171 N SER A 12 2.297 16.617 -5.442 1.00 33.53 N ATOM 172 CA SER A 12 3.391 17.204 -4.678 1.00 43.33 C ATOM 173 C SER A 12 4.714 17.059 -5.425 1.00 32.32 C ATOM 174 O SER A 12 5.685 17.756 -5.131 1.00 61.41 O ATOM 175 CB SER A 12 3.494 16.544 -3.302 1.00 71.42 C ATOM 176 OG SER A 12 3.121 17.445 -2.275 1.00 34.05 O ATOM 0 H SER A 12 2.043 15.672 -5.155 1.00 33.53 H new ATOM 0 HA SER A 12 3.181 18.266 -4.548 1.00 43.33 H new ATOM 0 HB2 SER A 12 2.852 15.664 -3.269 1.00 71.42 H new ATOM 0 HB3 SER A 12 4.515 16.200 -3.136 1.00 71.42 H new ATOM 0 HG SER A 12 3.194 16.998 -1.406 1.00 34.05 H new ATOM 182 N SER A 13 4.743 16.148 -6.392 1.00 71.51 N ATOM 183 CA SER A 13 5.947 15.906 -7.179 1.00 55.52 C ATOM 184 C SER A 13 6.409 17.186 -7.870 1.00 71.34 C ATOM 185 O SER A 13 7.562 17.601 -7.757 1.00 24.20 O ATOM 186 CB SER A 13 5.691 14.815 -8.220 1.00 74.11 C ATOM 187 OG SER A 13 6.652 13.778 -8.119 1.00 14.40 O ATOM 0 H SER A 13 3.947 15.565 -6.650 1.00 71.51 H new ATOM 0 HA SER A 13 6.734 15.574 -6.502 1.00 55.52 H new ATOM 0 HB2 SER A 13 4.691 14.403 -8.082 1.00 74.11 H new ATOM 0 HB3 SER A 13 5.722 15.248 -9.220 1.00 74.11 H new ATOM 0 HG SER A 13 6.465 13.092 -8.794 1.00 14.40 H new ATOM 193 N PRO A 14 5.488 17.827 -8.605 1.00 35.52 N ATOM 194 CA PRO A 14 5.776 19.068 -9.329 1.00 11.00 C ATOM 195 C PRO A 14 5.992 20.250 -8.390 1.00 53.01 C ATOM 196 O PRO A 14 6.656 21.223 -8.745 1.00 2.23 O ATOM 197 CB PRO A 14 4.521 19.283 -10.179 1.00 61.50 C ATOM 198 CG PRO A 14 3.439 18.572 -9.442 1.00 74.15 C ATOM 199 CD PRO A 14 4.093 17.389 -8.784 1.00 60.24 C ATOM 0 HA PRO A 14 6.695 18.996 -9.911 1.00 11.00 H new ATOM 0 HB2 PRO A 14 4.294 20.343 -10.289 1.00 61.50 H new ATOM 0 HB3 PRO A 14 4.648 18.878 -11.183 1.00 61.50 H new ATOM 0 HG2 PRO A 14 2.978 19.225 -8.701 1.00 74.15 H new ATOM 0 HG3 PRO A 14 2.649 18.253 -10.122 1.00 74.15 H new ATOM 0 HD2 PRO A 14 3.622 17.148 -7.831 1.00 60.24 H new ATOM 0 HD3 PRO A 14 4.029 16.496 -9.406 1.00 60.24 H new ATOM 207 N ALA A 15 5.426 20.158 -7.191 1.00 3.11 N ATOM 208 CA ALA A 15 5.559 21.219 -6.200 1.00 44.12 C ATOM 209 C ALA A 15 6.902 21.134 -5.482 1.00 51.30 C ATOM 210 O ALA A 15 7.542 22.153 -5.221 1.00 41.30 O ATOM 211 CB ALA A 15 4.417 21.151 -5.198 1.00 10.34 C ATOM 0 H ALA A 15 4.871 19.360 -6.882 1.00 3.11 H new ATOM 0 HA ALA A 15 5.515 22.176 -6.720 1.00 44.12 H new ATOM 0 HB1 ALA A 15 4.529 21.949 -4.464 1.00 10.34 H new ATOM 0 HB2 ALA A 15 3.467 21.269 -5.720 1.00 10.34 H new ATOM 0 HB3 ALA A 15 4.435 20.186 -4.691 1.00 10.34 H new ATOM 217 N ILE A 16 7.322 19.914 -5.165 1.00 12.33 N ATOM 218 CA ILE A 16 8.589 19.698 -4.477 1.00 34.21 C ATOM 219 C ILE A 16 9.769 19.928 -5.414 1.00 63.41 C ATOM 220 O ILE A 16 10.786 20.502 -5.021 1.00 32.42 O ATOM 221 CB ILE A 16 8.678 18.274 -3.896 1.00 52.04 C ATOM 222 CG1 ILE A 16 7.723 18.123 -2.710 1.00 64.42 C ATOM 223 CG2 ILE A 16 10.106 17.962 -3.477 1.00 25.30 C ATOM 224 CD1 ILE A 16 7.384 16.684 -2.387 1.00 44.22 C ATOM 0 H ILE A 16 6.804 19.060 -5.373 1.00 12.33 H new ATOM 0 HA ILE A 16 8.632 20.418 -3.660 1.00 34.21 H new ATOM 0 HB ILE A 16 8.383 17.563 -4.668 1.00 52.04 H new ATOM 0 HG12 ILE A 16 8.171 18.588 -1.832 1.00 64.42 H new ATOM 0 HG13 ILE A 16 6.802 18.666 -2.924 1.00 64.42 H new ATOM 0 HG21 ILE A 16 10.153 16.953 -3.068 1.00 25.30 H new ATOM 0 HG22 ILE A 16 10.763 18.034 -4.344 1.00 25.30 H new ATOM 0 HG23 ILE A 16 10.427 18.676 -2.718 1.00 25.30 H new ATOM 0 HD11 ILE A 16 6.703 16.653 -1.536 1.00 44.22 H new ATOM 0 HD12 ILE A 16 6.907 16.220 -3.250 1.00 44.22 H new ATOM 0 HD13 ILE A 16 8.297 16.141 -2.141 1.00 44.22 H new ATOM 236 N LEU A 17 9.628 19.478 -6.656 1.00 30.41 N ATOM 237 CA LEU A 17 10.682 19.636 -7.652 1.00 24.44 C ATOM 238 C LEU A 17 10.777 21.084 -8.119 1.00 4.41 C ATOM 239 O LEU A 17 11.850 21.558 -8.493 1.00 34.31 O ATOM 240 CB LEU A 17 10.423 18.718 -8.848 1.00 22.13 C ATOM 241 CG LEU A 17 11.607 18.490 -9.788 1.00 25.44 C ATOM 242 CD1 LEU A 17 11.952 17.010 -9.862 1.00 41.34 C ATOM 243 CD2 LEU A 17 11.302 19.039 -11.174 1.00 30.35 C ATOM 0 H LEU A 17 8.794 19.001 -6.997 1.00 30.41 H new ATOM 0 HA LEU A 17 11.629 19.360 -7.189 1.00 24.44 H new ATOM 0 HB2 LEU A 17 10.091 17.750 -8.472 1.00 22.13 H new ATOM 0 HB3 LEU A 17 9.599 19.134 -9.428 1.00 22.13 H new ATOM 0 HG LEU A 17 12.470 19.024 -9.390 1.00 25.44 H new ATOM 0 HD11 LEU A 17 12.797 16.867 -10.536 1.00 41.34 H new ATOM 0 HD12 LEU A 17 12.215 16.647 -8.868 1.00 41.34 H new ATOM 0 HD13 LEU A 17 11.092 16.454 -10.235 1.00 41.34 H new ATOM 0 HD21 LEU A 17 12.156 18.868 -11.829 1.00 30.35 H new ATOM 0 HD22 LEU A 17 10.426 18.534 -11.581 1.00 30.35 H new ATOM 0 HD23 LEU A 17 11.105 20.109 -11.106 1.00 30.35 H new ATOM 255 N GLY A 18 9.648 21.785 -8.092 1.00 75.15 N ATOM 256 CA GLY A 18 9.626 23.173 -8.514 1.00 15.52 C ATOM 257 C GLY A 18 10.091 24.118 -7.423 1.00 64.33 C ATOM 258 O GLY A 18 10.659 25.173 -7.706 1.00 13.33 O ATOM 0 H GLY A 18 8.748 21.416 -7.785 1.00 75.15 H new ATOM 0 HA2 GLY A 18 10.263 23.293 -9.390 1.00 15.52 H new ATOM 0 HA3 GLY A 18 8.614 23.442 -8.816 1.00 15.52 H new ATOM 262 N LYS A 19 9.851 23.739 -6.173 1.00 13.24 N ATOM 263 CA LYS A 19 10.249 24.559 -5.035 1.00 13.25 C ATOM 264 C LYS A 19 11.727 24.363 -4.713 1.00 51.22 C ATOM 265 O LYS A 19 12.399 25.285 -4.251 1.00 73.02 O ATOM 266 CB LYS A 19 9.399 24.214 -3.809 1.00 44.11 C ATOM 267 CG LYS A 19 9.797 22.909 -3.142 1.00 34.40 C ATOM 268 CD LYS A 19 8.951 22.632 -1.910 1.00 72.03 C ATOM 269 CE LYS A 19 9.576 21.556 -1.035 1.00 54.23 C ATOM 270 NZ LYS A 19 8.729 21.243 0.149 1.00 53.30 N ATOM 0 H LYS A 19 9.382 22.869 -5.922 1.00 13.24 H new ATOM 0 HA LYS A 19 10.088 25.604 -5.299 1.00 13.25 H new ATOM 0 HB2 LYS A 19 9.479 25.023 -3.083 1.00 44.11 H new ATOM 0 HB3 LYS A 19 8.352 24.156 -4.108 1.00 44.11 H new ATOM 0 HG2 LYS A 19 9.688 22.089 -3.851 1.00 34.40 H new ATOM 0 HG3 LYS A 19 10.849 22.949 -2.860 1.00 34.40 H new ATOM 0 HD2 LYS A 19 8.835 23.550 -1.333 1.00 72.03 H new ATOM 0 HD3 LYS A 19 7.953 22.319 -2.216 1.00 72.03 H new ATOM 0 HE2 LYS A 19 9.726 20.651 -1.624 1.00 54.23 H new ATOM 0 HE3 LYS A 19 10.560 21.886 -0.701 1.00 54.23 H new ATOM 0 HZ1 LYS A 19 9.189 20.506 0.720 1.00 53.30 H new ATOM 0 HZ2 LYS A 19 8.607 22.100 0.725 1.00 53.30 H new ATOM 0 HZ3 LYS A 19 7.799 20.904 -0.169 1.00 53.30 H new ATOM 284 N ALA A 20 12.227 23.157 -4.962 1.00 41.42 N ATOM 285 CA ALA A 20 13.626 22.842 -4.703 1.00 4.34 C ATOM 286 C ALA A 20 14.546 23.604 -5.651 1.00 73.14 C ATOM 287 O ALA A 20 15.657 23.983 -5.283 1.00 70.00 O ATOM 288 CB ALA A 20 13.862 21.344 -4.826 1.00 13.22 C ATOM 0 H ALA A 20 11.684 22.382 -5.343 1.00 41.42 H new ATOM 0 HA ALA A 20 13.859 23.153 -3.685 1.00 4.34 H new ATOM 0 HB1 ALA A 20 14.911 21.124 -4.630 1.00 13.22 H new ATOM 0 HB2 ALA A 20 13.239 20.817 -4.103 1.00 13.22 H new ATOM 0 HB3 ALA A 20 13.605 21.017 -5.833 1.00 13.22 H new ATOM 294 N ALA A 21 14.075 23.824 -6.875 1.00 30.23 N ATOM 295 CA ALA A 21 14.855 24.541 -7.876 1.00 14.23 C ATOM 296 C ALA A 21 14.936 26.028 -7.546 1.00 74.04 C ATOM 297 O ALA A 21 15.984 26.654 -7.706 1.00 0.22 O ATOM 298 CB ALA A 21 14.254 24.337 -9.259 1.00 32.15 C ATOM 0 H ALA A 21 13.157 23.516 -7.196 1.00 30.23 H new ATOM 0 HA ALA A 21 15.868 24.138 -7.869 1.00 14.23 H new ATOM 0 HB1 ALA A 21 14.847 24.878 -9.997 1.00 32.15 H new ATOM 0 HB2 ALA A 21 14.254 23.275 -9.502 1.00 32.15 H new ATOM 0 HB3 ALA A 21 13.231 24.712 -9.270 1.00 32.15 H new ATOM 304 N THR A 22 13.822 26.589 -7.086 1.00 54.24 N ATOM 305 CA THR A 22 13.766 28.003 -6.737 1.00 21.15 C ATOM 306 C THR A 22 14.351 28.250 -5.350 1.00 74.44 C ATOM 307 O THR A 22 14.788 29.357 -5.039 1.00 12.52 O ATOM 308 CB THR A 22 12.321 28.535 -6.774 1.00 30.40 C ATOM 309 OG1 THR A 22 12.309 29.941 -6.507 1.00 45.42 O ATOM 310 CG2 THR A 22 11.452 27.813 -5.755 1.00 23.03 C ATOM 0 H THR A 22 12.946 26.085 -6.946 1.00 54.24 H new ATOM 0 HA THR A 22 14.360 28.535 -7.480 1.00 21.15 H new ATOM 0 HB THR A 22 11.916 28.351 -7.769 1.00 30.40 H new ATOM 0 HG1 THR A 22 11.387 30.271 -6.534 1.00 45.42 H new ATOM 0 HG21 THR A 22 10.436 28.206 -5.800 1.00 23.03 H new ATOM 0 HG22 THR A 22 11.439 26.746 -5.979 1.00 23.03 H new ATOM 0 HG23 THR A 22 11.858 27.969 -4.755 1.00 23.03 H new ATOM 318 N ASP A 23 14.356 27.211 -4.522 1.00 73.14 N ATOM 319 CA ASP A 23 14.889 27.315 -3.169 1.00 33.41 C ATOM 320 C ASP A 23 16.414 27.354 -3.187 1.00 14.01 C ATOM 321 O ASP A 23 17.035 28.081 -2.412 1.00 45.33 O ATOM 322 CB ASP A 23 14.407 26.140 -2.317 1.00 35.25 C ATOM 323 CG ASP A 23 13.065 26.410 -1.664 1.00 2.23 C ATOM 324 OD1 ASP A 23 12.323 27.277 -2.171 1.00 31.30 O ATOM 325 OD2 ASP A 23 12.758 25.756 -0.645 1.00 60.10 O ATOM 0 H ASP A 23 13.997 26.287 -4.764 1.00 73.14 H new ATOM 0 HA ASP A 23 14.525 28.245 -2.732 1.00 33.41 H new ATOM 0 HB2 ASP A 23 14.332 25.249 -2.941 1.00 35.25 H new ATOM 0 HB3 ASP A 23 15.147 25.927 -1.545 1.00 35.25 H new ATOM 330 N VAL A 24 17.010 26.566 -4.076 1.00 5.14 N ATOM 331 CA VAL A 24 18.463 26.511 -4.195 1.00 34.33 C ATOM 332 C VAL A 24 19.011 27.785 -4.828 1.00 20.43 C ATOM 333 O VAL A 24 20.095 28.249 -4.475 1.00 65.34 O ATOM 334 CB VAL A 24 18.911 25.299 -5.034 1.00 1.43 C ATOM 335 CG1 VAL A 24 20.425 25.286 -5.185 1.00 75.52 C ATOM 336 CG2 VAL A 24 18.418 24.005 -4.405 1.00 60.34 C ATOM 0 H VAL A 24 16.510 25.957 -4.724 1.00 5.14 H new ATOM 0 HA VAL A 24 18.861 26.411 -3.185 1.00 34.33 H new ATOM 0 HB VAL A 24 18.471 25.383 -6.028 1.00 1.43 H new ATOM 0 HG11 VAL A 24 20.724 24.423 -5.780 1.00 75.52 H new ATOM 0 HG12 VAL A 24 20.749 26.200 -5.683 1.00 75.52 H new ATOM 0 HG13 VAL A 24 20.888 25.225 -4.200 1.00 75.52 H new ATOM 0 HG21 VAL A 24 18.743 23.159 -5.011 1.00 60.34 H new ATOM 0 HG22 VAL A 24 18.828 23.910 -3.399 1.00 60.34 H new ATOM 0 HG23 VAL A 24 17.329 24.017 -4.354 1.00 60.34 H new ATOM 346 N VAL A 25 18.254 28.347 -5.765 1.00 30.33 N ATOM 347 CA VAL A 25 18.663 29.569 -6.447 1.00 30.33 C ATOM 348 C VAL A 25 18.614 30.766 -5.505 1.00 3.44 C ATOM 349 O VAL A 25 19.461 31.657 -5.572 1.00 54.14 O ATOM 350 CB VAL A 25 17.771 29.855 -7.669 1.00 70.44 C ATOM 351 CG1 VAL A 25 18.192 31.150 -8.347 1.00 23.42 C ATOM 352 CG2 VAL A 25 17.820 28.691 -8.648 1.00 21.11 C ATOM 0 H VAL A 25 17.354 27.975 -6.069 1.00 30.33 H new ATOM 0 HA VAL A 25 19.689 29.416 -6.783 1.00 30.33 H new ATOM 0 HB VAL A 25 16.742 29.970 -7.327 1.00 70.44 H new ATOM 0 HG11 VAL A 25 17.550 31.335 -9.208 1.00 23.42 H new ATOM 0 HG12 VAL A 25 18.101 31.976 -7.642 1.00 23.42 H new ATOM 0 HG13 VAL A 25 19.228 31.068 -8.677 1.00 23.42 H new ATOM 0 HG21 VAL A 25 17.184 28.910 -9.506 1.00 21.11 H new ATOM 0 HG22 VAL A 25 18.846 28.542 -8.985 1.00 21.11 H new ATOM 0 HG23 VAL A 25 17.465 27.786 -8.155 1.00 21.11 H new ATOM 362 N ALA A 26 17.618 30.781 -4.626 1.00 33.45 N ATOM 363 CA ALA A 26 17.460 31.868 -3.667 1.00 73.44 C ATOM 364 C ALA A 26 18.398 31.692 -2.478 1.00 34.30 C ATOM 365 O ALA A 26 18.876 32.669 -1.903 1.00 32.22 O ATOM 366 CB ALA A 26 16.015 31.949 -3.196 1.00 5.45 C ATOM 0 H ALA A 26 16.908 30.052 -4.558 1.00 33.45 H new ATOM 0 HA ALA A 26 17.721 32.801 -4.166 1.00 73.44 H new ATOM 0 HB1 ALA A 26 15.911 32.765 -2.480 1.00 5.45 H new ATOM 0 HB2 ALA A 26 15.363 32.131 -4.051 1.00 5.45 H new ATOM 0 HB3 ALA A 26 15.735 31.010 -2.719 1.00 5.45 H new ATOM 372 N ALA A 27 18.656 30.440 -2.114 1.00 71.21 N ATOM 373 CA ALA A 27 19.538 30.136 -0.994 1.00 12.41 C ATOM 374 C ALA A 27 20.937 30.695 -1.230 1.00 21.31 C ATOM 375 O ALA A 27 21.711 30.872 -0.289 1.00 64.25 O ATOM 376 CB ALA A 27 19.599 28.634 -0.762 1.00 60.14 C ATOM 0 H ALA A 27 18.267 29.620 -2.579 1.00 71.21 H new ATOM 0 HA ALA A 27 19.130 30.613 -0.103 1.00 12.41 H new ATOM 0 HB1 ALA A 27 20.261 28.422 0.077 1.00 60.14 H new ATOM 0 HB2 ALA A 27 18.600 28.259 -0.539 1.00 60.14 H new ATOM 0 HB3 ALA A 27 19.980 28.143 -1.657 1.00 60.14 H new