USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 222 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 GLY N :NH3+ 145:sc= 0.0101 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.09 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -1.32 K(o=-1.3,f=-5.9!) USER MOD Single : A 12 LYS NZ :NH3+ -124:sc= 1.24 (180deg=-0.554) USER MOD Single : A 13 THR OG1 : rot -87:sc= 1.18 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -71:sc= 0.791 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 16.275 8.117 -9.046 1.00 0.00 N ATOM 2 CA GLY A 1 15.643 6.865 -8.555 1.00 0.00 C ATOM 3 C GLY A 1 15.806 5.725 -9.533 1.00 0.00 C ATOM 4 O GLY A 1 15.750 5.931 -10.746 1.00 0.00 O ATOM 0 H1 GLY A 1 15.708 8.934 -8.742 1.00 0.00 H new ATOM 0 H2 GLY A 1 17.236 8.197 -8.656 1.00 0.00 H new ATOM 0 H3 GLY A 1 16.324 8.097 -10.085 1.00 0.00 H new ATOM 0 HA2 GLY A 1 16.085 6.587 -7.598 1.00 0.00 H new ATOM 0 HA3 GLY A 1 14.582 7.041 -8.377 1.00 0.00 H new ATOM 10 N SER A 2 16.020 4.525 -9.018 1.00 0.00 N ATOM 11 CA SER A 2 16.183 3.355 -9.866 1.00 0.00 C ATOM 12 C SER A 2 14.841 2.932 -10.460 1.00 0.00 C ATOM 13 O SER A 2 13.925 2.541 -9.735 1.00 0.00 O ATOM 14 CB SER A 2 16.793 2.208 -9.059 1.00 0.00 C ATOM 15 OG SER A 2 17.130 2.633 -7.744 1.00 0.00 O ATOM 0 H SER A 2 16.085 4.336 -8.018 1.00 0.00 H new ATOM 0 HA SER A 2 16.855 3.608 -10.686 1.00 0.00 H new ATOM 0 HB2 SER A 2 16.087 1.379 -9.007 1.00 0.00 H new ATOM 0 HB3 SER A 2 17.684 1.837 -9.565 1.00 0.00 H new ATOM 0 HG SER A 2 17.517 1.882 -7.247 1.00 0.00 H new ATOM 21 N MET A 3 14.726 3.014 -11.779 1.00 0.00 N ATOM 22 CA MET A 3 13.485 2.665 -12.465 1.00 0.00 C ATOM 23 C MET A 3 13.365 1.156 -12.660 1.00 0.00 C ATOM 24 O MET A 3 13.166 0.670 -13.774 1.00 0.00 O ATOM 25 CB MET A 3 13.400 3.380 -13.813 1.00 0.00 C ATOM 26 CG MET A 3 12.117 4.172 -13.999 1.00 0.00 C ATOM 27 SD MET A 3 12.046 5.632 -12.940 1.00 0.00 S ATOM 28 CE MET A 3 10.501 5.352 -12.077 1.00 0.00 C ATOM 0 H MET A 3 15.477 3.319 -12.398 1.00 0.00 H new ATOM 0 HA MET A 3 12.655 2.992 -11.839 1.00 0.00 H new ATOM 0 HB2 MET A 3 14.251 4.054 -13.912 1.00 0.00 H new ATOM 0 HB3 MET A 3 13.482 2.643 -14.612 1.00 0.00 H new ATOM 0 HG2 MET A 3 12.031 4.479 -15.041 1.00 0.00 H new ATOM 0 HG3 MET A 3 11.263 3.530 -13.784 1.00 0.00 H new ATOM 0 HE1 MET A 3 10.318 6.173 -11.384 1.00 0.00 H new ATOM 0 HE2 MET A 3 9.686 5.298 -12.799 1.00 0.00 H new ATOM 0 HE3 MET A 3 10.558 4.415 -11.523 1.00 0.00 H new ATOM 38 N ASN A 4 13.493 0.420 -11.569 1.00 0.00 N ATOM 39 CA ASN A 4 13.343 -1.024 -11.593 1.00 0.00 C ATOM 40 C ASN A 4 12.085 -1.410 -10.839 1.00 0.00 C ATOM 41 O ASN A 4 11.857 -0.952 -9.717 1.00 0.00 O ATOM 42 CB ASN A 4 14.560 -1.712 -10.974 1.00 0.00 C ATOM 43 CG ASN A 4 14.752 -3.128 -11.489 1.00 0.00 C ATOM 44 OD1 ASN A 4 13.802 -3.779 -11.927 1.00 0.00 O ATOM 45 ND2 ASN A 4 15.981 -3.620 -11.438 1.00 0.00 N ATOM 0 H ASN A 4 13.702 0.804 -10.648 1.00 0.00 H new ATOM 0 HA ASN A 4 13.264 -1.351 -12.630 1.00 0.00 H new ATOM 0 HB2 ASN A 4 15.453 -1.126 -11.190 1.00 0.00 H new ATOM 0 HB3 ASN A 4 14.448 -1.735 -9.890 1.00 0.00 H new ATOM 0 HD21 ASN A 4 16.165 -4.567 -11.768 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.743 -3.051 -11.069 1.00 0.00 H new ATOM 52 N ALA A 5 11.266 -2.236 -11.458 1.00 0.00 N ATOM 53 CA ALA A 5 9.974 -2.589 -10.887 1.00 0.00 C ATOM 54 C ALA A 5 9.999 -3.944 -10.165 1.00 0.00 C ATOM 55 O ALA A 5 9.691 -4.000 -8.975 1.00 0.00 O ATOM 56 CB ALA A 5 8.888 -2.553 -11.955 1.00 0.00 C ATOM 0 H ALA A 5 11.468 -2.677 -12.355 1.00 0.00 H new ATOM 0 HA ALA A 5 9.742 -1.840 -10.130 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.930 -2.820 -11.509 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.825 -1.550 -12.376 1.00 0.00 H new ATOM 0 HB3 ALA A 5 9.131 -3.264 -12.745 1.00 0.00 H new ATOM 62 N PRO A 6 10.385 -5.051 -10.843 1.00 0.00 N ATOM 63 CA PRO A 6 10.362 -6.389 -10.233 1.00 0.00 C ATOM 64 C PRO A 6 11.266 -6.489 -9.009 1.00 0.00 C ATOM 65 O PRO A 6 10.906 -7.111 -8.007 1.00 0.00 O ATOM 66 CB PRO A 6 10.877 -7.311 -11.343 1.00 0.00 C ATOM 67 CG PRO A 6 10.689 -6.545 -12.604 1.00 0.00 C ATOM 68 CD PRO A 6 10.871 -5.103 -12.235 1.00 0.00 C ATOM 0 HA PRO A 6 9.364 -6.645 -9.877 1.00 0.00 H new ATOM 0 HB2 PRO A 6 11.926 -7.565 -11.189 1.00 0.00 H new ATOM 0 HB3 PRO A 6 10.322 -8.249 -11.365 1.00 0.00 H new ATOM 0 HG2 PRO A 6 11.414 -6.850 -13.359 1.00 0.00 H new ATOM 0 HG3 PRO A 6 9.698 -6.719 -13.024 1.00 0.00 H new ATOM 0 HD2 PRO A 6 11.914 -4.796 -12.310 1.00 0.00 H new ATOM 0 HD3 PRO A 6 10.298 -4.444 -12.887 1.00 0.00 H new ATOM 76 N ALA A 7 12.432 -5.860 -9.097 1.00 0.00 N ATOM 77 CA ALA A 7 13.408 -5.895 -8.019 1.00 0.00 C ATOM 78 C ALA A 7 12.842 -5.295 -6.740 1.00 0.00 C ATOM 79 O ALA A 7 12.960 -5.875 -5.661 1.00 0.00 O ATOM 80 CB ALA A 7 14.670 -5.157 -8.432 1.00 0.00 C ATOM 0 H ALA A 7 12.724 -5.317 -9.910 1.00 0.00 H new ATOM 0 HA ALA A 7 13.653 -6.938 -7.820 1.00 0.00 H new ATOM 0 HB1 ALA A 7 15.394 -5.190 -7.617 1.00 0.00 H new ATOM 0 HB2 ALA A 7 15.097 -5.632 -9.316 1.00 0.00 H new ATOM 0 HB3 ALA A 7 14.427 -4.119 -8.660 1.00 0.00 H new ATOM 86 N ARG A 8 12.202 -4.143 -6.867 1.00 0.00 N ATOM 87 CA ARG A 8 11.674 -3.450 -5.707 1.00 0.00 C ATOM 88 C ARG A 8 10.392 -4.108 -5.216 1.00 0.00 C ATOM 89 O ARG A 8 10.149 -4.178 -4.013 1.00 0.00 O ATOM 90 CB ARG A 8 11.424 -1.974 -6.022 1.00 0.00 C ATOM 91 CG ARG A 8 12.266 -1.019 -5.186 1.00 0.00 C ATOM 92 CD ARG A 8 12.694 -1.653 -3.871 1.00 0.00 C ATOM 93 NE ARG A 8 13.031 -0.654 -2.862 1.00 0.00 N ATOM 94 CZ ARG A 8 12.260 -0.353 -1.818 1.00 0.00 C ATOM 95 NH1 ARG A 8 11.110 -0.984 -1.636 1.00 0.00 N ATOM 96 NH2 ARG A 8 12.651 0.570 -0.951 1.00 0.00 N ATOM 0 H ARG A 8 12.037 -3.672 -7.757 1.00 0.00 H new ATOM 0 HA ARG A 8 12.419 -3.514 -4.914 1.00 0.00 H new ATOM 0 HB2 ARG A 8 11.630 -1.797 -7.078 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.369 -1.751 -5.861 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.149 -0.722 -5.751 1.00 0.00 H new ATOM 0 HG3 ARG A 8 11.696 -0.112 -4.985 1.00 0.00 H new ATOM 0 HD2 ARG A 8 11.891 -2.288 -3.497 1.00 0.00 H new ATOM 0 HD3 ARG A 8 13.556 -2.298 -4.044 1.00 0.00 H new ATOM 0 HE ARG A 8 13.914 -0.154 -2.963 1.00 0.00 H new ATOM 0 HH11 ARG A 8 10.813 -1.703 -2.296 1.00 0.00 H new ATOM 0 HH12 ARG A 8 10.522 -0.751 -0.836 1.00 0.00 H new ATOM 0 HH21 ARG A 8 13.542 1.049 -1.083 1.00 0.00 H new ATOM 0 HH22 ARG A 8 12.061 0.801 -0.151 1.00 0.00 H new ATOM 110 N ALA A 9 9.590 -4.608 -6.148 1.00 0.00 N ATOM 111 CA ALA A 9 8.321 -5.244 -5.812 1.00 0.00 C ATOM 112 C ALA A 9 8.545 -6.544 -5.053 1.00 0.00 C ATOM 113 O ALA A 9 7.731 -6.932 -4.215 1.00 0.00 O ATOM 114 CB ALA A 9 7.505 -5.501 -7.068 1.00 0.00 C ATOM 0 H ALA A 9 9.797 -4.585 -7.147 1.00 0.00 H new ATOM 0 HA ALA A 9 7.765 -4.564 -5.166 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.562 -5.976 -6.798 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.304 -4.555 -7.571 1.00 0.00 H new ATOM 0 HB3 ALA A 9 8.063 -6.157 -7.737 1.00 0.00 H new ATOM 120 N ALA A 10 9.659 -7.207 -5.344 1.00 0.00 N ATOM 121 CA ALA A 10 9.993 -8.468 -4.696 1.00 0.00 C ATOM 122 C ALA A 10 10.041 -8.313 -3.182 1.00 0.00 C ATOM 123 O ALA A 10 9.378 -9.052 -2.456 1.00 0.00 O ATOM 124 CB ALA A 10 11.322 -9.001 -5.213 1.00 0.00 C ATOM 0 H ALA A 10 10.347 -6.890 -6.027 1.00 0.00 H new ATOM 0 HA ALA A 10 9.209 -9.185 -4.940 1.00 0.00 H new ATOM 0 HB1 ALA A 10 11.554 -9.943 -4.717 1.00 0.00 H new ATOM 0 HB2 ALA A 10 11.255 -9.164 -6.289 1.00 0.00 H new ATOM 0 HB3 ALA A 10 12.110 -8.278 -5.004 1.00 0.00 H new ATOM 130 N ALA A 11 10.806 -7.337 -2.712 1.00 0.00 N ATOM 131 CA ALA A 11 10.965 -7.111 -1.281 1.00 0.00 C ATOM 132 C ALA A 11 9.879 -6.183 -0.738 1.00 0.00 C ATOM 133 O ALA A 11 9.804 -5.944 0.465 1.00 0.00 O ATOM 134 CB ALA A 11 12.344 -6.535 -0.995 1.00 0.00 C ATOM 0 H ALA A 11 11.327 -6.688 -3.302 1.00 0.00 H new ATOM 0 HA ALA A 11 10.865 -8.071 -0.774 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.454 -6.369 0.077 1.00 0.00 H new ATOM 0 HB2 ALA A 11 13.108 -7.234 -1.334 1.00 0.00 H new ATOM 0 HB3 ALA A 11 12.459 -5.588 -1.522 1.00 0.00 H new ATOM 140 N LYS A 12 9.053 -5.653 -1.632 1.00 0.00 N ATOM 141 CA LYS A 12 7.968 -4.758 -1.247 1.00 0.00 C ATOM 142 C LYS A 12 6.738 -5.530 -0.777 1.00 0.00 C ATOM 143 O LYS A 12 5.805 -4.935 -0.246 1.00 0.00 O ATOM 144 CB LYS A 12 7.584 -3.854 -2.417 1.00 0.00 C ATOM 145 CG LYS A 12 7.381 -2.401 -2.026 1.00 0.00 C ATOM 146 CD LYS A 12 6.737 -1.612 -3.155 1.00 0.00 C ATOM 147 CE LYS A 12 5.919 -0.447 -2.624 1.00 0.00 C ATOM 148 NZ LYS A 12 4.464 -0.761 -2.576 1.00 0.00 N ATOM 0 H LYS A 12 9.115 -5.829 -2.635 1.00 0.00 H new ATOM 0 HA LYS A 12 8.328 -4.151 -0.416 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.362 -3.911 -3.179 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.667 -4.231 -2.870 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.754 -2.345 -1.136 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.341 -1.954 -1.768 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.510 -1.239 -3.827 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.096 -2.271 -3.741 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.266 -0.186 -1.624 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.080 0.427 -3.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.937 -0.050 -3.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.299 -1.703 -2.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.139 -0.750 -1.588 1.00 0.00 H new ATOM 162 N THR A 13 6.747 -6.846 -0.973 1.00 0.00 N ATOM 163 CA THR A 13 5.567 -7.687 -0.761 1.00 0.00 C ATOM 164 C THR A 13 4.890 -7.450 0.595 1.00 0.00 C ATOM 165 O THR A 13 3.671 -7.307 0.661 1.00 0.00 O ATOM 166 CB THR A 13 5.926 -9.176 -0.895 1.00 0.00 C ATOM 167 OG1 THR A 13 7.343 -9.353 -0.761 1.00 0.00 O ATOM 168 CG2 THR A 13 5.468 -9.713 -2.244 1.00 0.00 C ATOM 0 H THR A 13 7.571 -7.361 -1.283 1.00 0.00 H new ATOM 0 HA THR A 13 4.856 -7.402 -1.536 1.00 0.00 H new ATOM 0 HB THR A 13 5.418 -9.728 -0.104 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.771 -9.240 -1.635 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.729 -10.768 -2.323 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.388 -9.599 -2.333 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.959 -9.157 -3.043 1.00 0.00 H new ATOM 176 N ALA A 14 5.677 -7.397 1.665 1.00 0.00 N ATOM 177 CA ALA A 14 5.131 -7.187 3.004 1.00 0.00 C ATOM 178 C ALA A 14 4.403 -5.845 3.099 1.00 0.00 C ATOM 179 O ALA A 14 3.289 -5.765 3.621 1.00 0.00 O ATOM 180 CB ALA A 14 6.233 -7.268 4.050 1.00 0.00 C ATOM 0 H ALA A 14 6.692 -7.496 1.633 1.00 0.00 H new ATOM 0 HA ALA A 14 4.407 -7.979 3.198 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.807 -7.109 5.041 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.701 -8.252 4.010 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.982 -6.501 3.850 1.00 0.00 H new ATOM 186 N ALA A 15 5.029 -4.800 2.573 1.00 0.00 N ATOM 187 CA ALA A 15 4.438 -3.469 2.589 1.00 0.00 C ATOM 188 C ALA A 15 3.266 -3.393 1.617 1.00 0.00 C ATOM 189 O ALA A 15 2.283 -2.687 1.859 1.00 0.00 O ATOM 190 CB ALA A 15 5.487 -2.423 2.243 1.00 0.00 C ATOM 0 H ALA A 15 5.946 -4.849 2.130 1.00 0.00 H new ATOM 0 HA ALA A 15 4.064 -3.267 3.593 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.032 -1.433 2.258 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.295 -2.463 2.973 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.886 -2.623 1.249 1.00 0.00 H new ATOM 196 N ASP A 16 3.379 -4.131 0.520 1.00 0.00 N ATOM 197 CA ASP A 16 2.333 -4.187 -0.496 1.00 0.00 C ATOM 198 C ASP A 16 1.089 -4.862 0.059 1.00 0.00 C ATOM 199 O ASP A 16 -0.033 -4.463 -0.245 1.00 0.00 O ATOM 200 CB ASP A 16 2.828 -4.949 -1.725 1.00 0.00 C ATOM 201 CG ASP A 16 2.703 -4.141 -2.998 1.00 0.00 C ATOM 202 OD1 ASP A 16 3.469 -3.168 -3.169 1.00 0.00 O ATOM 203 OD2 ASP A 16 1.849 -4.482 -3.843 1.00 0.00 O ATOM 0 H ASP A 16 4.195 -4.706 0.309 1.00 0.00 H new ATOM 0 HA ASP A 16 2.082 -3.167 -0.786 1.00 0.00 H new ATOM 0 HB2 ASP A 16 3.871 -5.230 -1.578 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.260 -5.874 -1.828 1.00 0.00 H new ATOM 208 N ALA A 17 1.298 -5.883 0.884 1.00 0.00 N ATOM 209 CA ALA A 17 0.201 -6.589 1.532 1.00 0.00 C ATOM 210 C ALA A 17 -0.575 -5.651 2.448 1.00 0.00 C ATOM 211 O ALA A 17 -1.802 -5.715 2.522 1.00 0.00 O ATOM 212 CB ALA A 17 0.721 -7.785 2.315 1.00 0.00 C ATOM 0 H ALA A 17 2.224 -6.241 1.120 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.475 -6.952 0.757 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.114 -8.299 2.791 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.230 -8.470 1.637 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.420 -7.444 3.078 1.00 0.00 H new ATOM 218 N LEU A 18 0.146 -4.772 3.139 1.00 0.00 N ATOM 219 CA LEU A 18 -0.488 -3.769 3.986 1.00 0.00 C ATOM 220 C LEU A 18 -1.254 -2.767 3.131 1.00 0.00 C ATOM 221 O LEU A 18 -2.353 -2.340 3.486 1.00 0.00 O ATOM 222 CB LEU A 18 0.555 -3.042 4.837 1.00 0.00 C ATOM 223 CG LEU A 18 -0.008 -1.949 5.754 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.216 -2.307 7.213 1.00 0.00 C ATOM 225 CD2 LEU A 18 0.622 -0.601 5.428 1.00 0.00 C ATOM 0 H LEU A 18 1.165 -4.735 3.129 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.186 -4.275 4.653 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.078 -3.776 5.450 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.295 -2.594 4.174 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.082 -1.876 5.582 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.190 -1.519 7.847 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.285 -3.249 7.438 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.284 -2.410 7.402 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.210 0.162 6.089 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.701 -0.660 5.570 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.406 -0.339 4.392 1.00 0.00 H new ATOM 237 N ALA A 19 -0.666 -2.401 1.995 1.00 0.00 N ATOM 238 CA ALA A 19 -1.303 -1.483 1.062 1.00 0.00 C ATOM 239 C ALA A 19 -2.603 -2.080 0.533 1.00 0.00 C ATOM 240 O ALA A 19 -3.610 -1.385 0.406 1.00 0.00 O ATOM 241 CB ALA A 19 -0.360 -1.151 -0.086 1.00 0.00 C ATOM 0 H ALA A 19 0.254 -2.729 1.700 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.538 -0.559 1.591 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.852 -0.464 -0.774 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.543 -0.685 0.308 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.095 -2.066 -0.615 1.00 0.00 H new ATOM 247 N ALA A 20 -2.573 -3.377 0.243 1.00 0.00 N ATOM 248 CA ALA A 20 -3.757 -4.094 -0.215 1.00 0.00 C ATOM 249 C ALA A 20 -4.805 -4.173 0.891 1.00 0.00 C ATOM 250 O ALA A 20 -6.004 -4.101 0.625 1.00 0.00 O ATOM 251 CB ALA A 20 -3.385 -5.490 -0.693 1.00 0.00 C ATOM 0 H ALA A 20 -1.736 -3.955 0.318 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.184 -3.542 -1.053 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.282 -6.010 -1.031 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.676 -5.415 -1.518 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.930 -6.046 0.127 1.00 0.00 H new ATOM 257 N ALA A 21 -4.342 -4.310 2.131 1.00 0.00 N ATOM 258 CA ALA A 21 -5.234 -4.348 3.287 1.00 0.00 C ATOM 259 C ALA A 21 -5.890 -2.989 3.512 1.00 0.00 C ATOM 260 O ALA A 21 -7.006 -2.897 4.027 1.00 0.00 O ATOM 261 CB ALA A 21 -4.472 -4.781 4.531 1.00 0.00 C ATOM 0 H ALA A 21 -3.352 -4.397 2.361 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.020 -5.077 3.087 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.151 -4.804 5.384 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.053 -5.775 4.373 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.666 -4.074 4.728 1.00 0.00 H new ATOM 267 N LYS A 22 -5.185 -1.933 3.132 1.00 0.00 N ATOM 268 CA LYS A 22 -5.729 -0.585 3.208 1.00 0.00 C ATOM 269 C LYS A 22 -6.667 -0.336 2.032 1.00 0.00 C ATOM 270 O LYS A 22 -7.628 0.430 2.134 1.00 0.00 O ATOM 271 CB LYS A 22 -4.604 0.457 3.208 1.00 0.00 C ATOM 272 CG LYS A 22 -3.765 0.473 4.482 1.00 0.00 C ATOM 273 CD LYS A 22 -4.620 0.288 5.728 1.00 0.00 C ATOM 274 CE LYS A 22 -5.060 1.619 6.316 1.00 0.00 C ATOM 275 NZ LYS A 22 -6.531 1.811 6.213 1.00 0.00 N ATOM 0 H LYS A 22 -4.234 -1.984 2.767 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.286 -0.491 4.140 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.949 0.268 2.358 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.040 1.445 3.061 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.017 -0.319 4.434 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.225 1.418 4.549 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.499 -0.308 5.480 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.057 -0.271 6.475 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.759 1.671 7.362 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.551 2.431 5.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.791 2.730 6.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.815 1.787 5.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.017 1.050 6.729 1.00 0.00 H new ATOM 289 N LYS A 23 -6.378 -0.999 0.920 1.00 0.00 N ATOM 290 CA LYS A 23 -7.172 -0.867 -0.294 1.00 0.00 C ATOM 291 C LYS A 23 -8.567 -1.420 -0.102 1.00 0.00 C ATOM 292 O LYS A 23 -9.551 -0.772 -0.439 1.00 0.00 O ATOM 293 CB LYS A 23 -6.501 -1.606 -1.448 1.00 0.00 C ATOM 294 CG LYS A 23 -5.676 -0.699 -2.323 1.00 0.00 C ATOM 295 CD LYS A 23 -6.556 0.171 -3.202 1.00 0.00 C ATOM 296 CE LYS A 23 -6.619 -0.351 -4.627 1.00 0.00 C ATOM 297 NZ LYS A 23 -8.018 -0.566 -5.081 1.00 0.00 N ATOM 0 H LYS A 23 -5.590 -1.641 0.834 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.243 0.196 -0.525 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.864 -2.394 -1.047 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.265 -2.092 -2.055 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.043 -0.067 -1.700 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.013 -1.298 -2.948 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.562 0.210 -2.784 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.172 1.191 -3.205 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.126 0.356 -5.294 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.068 -1.289 -4.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.015 -0.922 -6.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.481 -1.260 -4.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -8.538 0.334 -5.042 1.00 0.00 H new ATOM 311 N THR A 24 -8.630 -2.609 0.469 1.00 0.00 N ATOM 312 CA THR A 24 -9.886 -3.350 0.618 1.00 0.00 C ATOM 313 C THR A 24 -10.945 -2.552 1.379 1.00 0.00 C ATOM 314 O THR A 24 -12.145 -2.709 1.141 1.00 0.00 O ATOM 315 CB THR A 24 -9.647 -4.684 1.342 1.00 0.00 C ATOM 316 OG1 THR A 24 -8.307 -4.727 1.851 1.00 0.00 O ATOM 317 CG2 THR A 24 -9.872 -5.849 0.395 1.00 0.00 C ATOM 0 H THR A 24 -7.816 -3.095 0.845 1.00 0.00 H new ATOM 0 HA THR A 24 -10.258 -3.535 -0.390 1.00 0.00 H new ATOM 0 HB THR A 24 -10.352 -4.763 2.169 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.677 -4.818 1.106 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.699 -6.786 0.924 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.897 -5.825 0.026 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.182 -5.773 -0.445 1.00 0.00 H new ATOM 325 N ALA A 25 -10.496 -1.701 2.290 1.00 0.00 N ATOM 326 CA ALA A 25 -11.396 -0.844 3.056 1.00 0.00 C ATOM 327 C ALA A 25 -12.143 0.125 2.140 1.00 0.00 C ATOM 328 O ALA A 25 -13.369 0.232 2.200 1.00 0.00 O ATOM 329 CB ALA A 25 -10.623 -0.079 4.119 1.00 0.00 C ATOM 0 H ALA A 25 -9.509 -1.584 2.519 1.00 0.00 H new ATOM 0 HA ALA A 25 -12.132 -1.480 3.548 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -11.308 0.555 4.681 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -10.142 -0.784 4.797 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -9.864 0.541 3.642 1.00 0.00 H new ATOM 335 N ALA A 26 -11.400 0.811 1.281 1.00 0.00 N ATOM 336 CA ALA A 26 -11.982 1.785 0.366 1.00 0.00 C ATOM 337 C ALA A 26 -12.583 1.093 -0.851 1.00 0.00 C ATOM 338 O ALA A 26 -13.567 1.563 -1.424 1.00 0.00 O ATOM 339 CB ALA A 26 -10.933 2.798 -0.066 1.00 0.00 C ATOM 0 H ALA A 26 -10.388 0.710 1.199 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.781 2.310 0.890 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.383 3.519 -0.749 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.548 3.320 0.810 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.115 2.283 -0.569 1.00 0.00 H new ATOM 345 N ASP A 27 -11.984 -0.030 -1.233 1.00 0.00 N ATOM 346 CA ASP A 27 -12.440 -0.816 -2.380 1.00 0.00 C ATOM 347 C ASP A 27 -13.876 -1.290 -2.180 1.00 0.00 C ATOM 348 O ASP A 27 -14.671 -1.318 -3.122 1.00 0.00 O ATOM 349 CB ASP A 27 -11.516 -2.020 -2.592 1.00 0.00 C ATOM 350 CG ASP A 27 -11.953 -2.895 -3.744 1.00 0.00 C ATOM 351 OD1 ASP A 27 -11.669 -2.544 -4.909 1.00 0.00 O ATOM 352 OD2 ASP A 27 -12.585 -3.940 -3.496 1.00 0.00 O ATOM 0 H ASP A 27 -11.170 -0.422 -0.759 1.00 0.00 H new ATOM 0 HA ASP A 27 -12.409 -0.179 -3.264 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.501 -1.666 -2.774 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -11.487 -2.616 -1.680 1.00 0.00 H new ATOM 357 N ALA A 28 -14.201 -1.645 -0.941 1.00 0.00 N ATOM 358 CA ALA A 28 -15.550 -2.067 -0.586 1.00 0.00 C ATOM 359 C ALA A 28 -16.561 -0.967 -0.896 1.00 0.00 C ATOM 360 O ALA A 28 -17.637 -1.228 -1.440 1.00 0.00 O ATOM 361 CB ALA A 28 -15.606 -2.438 0.888 1.00 0.00 C ATOM 0 H ALA A 28 -13.543 -1.648 -0.162 1.00 0.00 H new ATOM 0 HA ALA A 28 -15.808 -2.942 -1.182 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.617 -2.752 1.146 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -14.911 -3.254 1.084 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -15.330 -1.573 1.492 1.00 0.00 H new ATOM 367 N ALA A 29 -16.195 0.266 -0.566 1.00 0.00 N ATOM 368 CA ALA A 29 -17.057 1.415 -0.813 1.00 0.00 C ATOM 369 C ALA A 29 -17.153 1.713 -2.306 1.00 0.00 C ATOM 370 O ALA A 29 -18.201 2.125 -2.804 1.00 0.00 O ATOM 371 CB ALA A 29 -16.544 2.636 -0.059 1.00 0.00 C ATOM 0 H ALA A 29 -15.304 0.496 -0.125 1.00 0.00 H new ATOM 0 HA ALA A 29 -18.056 1.175 -0.450 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -17.199 3.486 -0.254 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -16.532 2.425 1.010 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -15.534 2.872 -0.393 1.00 0.00 H new ATOM 377 N ALA A 30 -16.054 1.497 -3.016 1.00 0.00 N ATOM 378 CA ALA A 30 -16.013 1.724 -4.455 1.00 0.00 C ATOM 379 C ALA A 30 -16.924 0.741 -5.185 1.00 0.00 C ATOM 380 O ALA A 30 -17.565 1.090 -6.175 1.00 0.00 O ATOM 381 CB ALA A 30 -14.586 1.602 -4.970 1.00 0.00 C ATOM 0 H ALA A 30 -15.176 1.164 -2.618 1.00 0.00 H new ATOM 0 HA ALA A 30 -16.372 2.734 -4.651 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -14.572 1.774 -6.046 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -13.956 2.342 -4.476 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -14.207 0.603 -4.757 1.00 0.00 H new ATOM 387 N ALA A 31 -17.005 -0.480 -4.664 1.00 0.00 N ATOM 388 CA ALA A 31 -17.811 -1.533 -5.276 1.00 0.00 C ATOM 389 C ALA A 31 -19.304 -1.258 -5.117 1.00 0.00 C ATOM 390 O ALA A 31 -20.139 -1.947 -5.702 1.00 0.00 O ATOM 391 CB ALA A 31 -17.455 -2.884 -4.673 1.00 0.00 C ATOM 0 H ALA A 31 -16.519 -0.766 -3.814 1.00 0.00 H new ATOM 0 HA ALA A 31 -17.588 -1.548 -6.343 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -18.062 -3.661 -5.137 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -16.400 -3.094 -4.849 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -17.647 -2.866 -3.600 1.00 0.00 H new ATOM 397 N ALA A 32 -19.638 -0.249 -4.326 1.00 0.00 N ATOM 398 CA ALA A 32 -21.030 0.116 -4.107 1.00 0.00 C ATOM 399 C ALA A 32 -21.538 1.038 -5.212 1.00 0.00 C ATOM 400 O ALA A 32 -22.725 1.351 -5.274 1.00 0.00 O ATOM 401 CB ALA A 32 -21.192 0.783 -2.750 1.00 0.00 C ATOM 0 H ALA A 32 -18.965 0.331 -3.825 1.00 0.00 H new ATOM 0 HA ALA A 32 -21.626 -0.797 -4.128 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -22.238 1.051 -2.599 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -20.877 0.094 -1.966 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -20.578 1.683 -2.711 1.00 0.00 H new ATOM 407 N ALA A 33 -20.635 1.460 -6.091 1.00 0.00 N ATOM 408 CA ALA A 33 -20.984 2.370 -7.176 1.00 0.00 C ATOM 409 C ALA A 33 -21.834 1.670 -8.235 1.00 0.00 C ATOM 410 O ALA A 33 -22.693 2.288 -8.863 1.00 0.00 O ATOM 411 CB ALA A 33 -19.725 2.949 -7.804 1.00 0.00 C ATOM 0 H ALA A 33 -19.653 1.185 -6.073 1.00 0.00 H new ATOM 0 HA ALA A 33 -21.576 3.183 -6.756 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -20.000 3.626 -8.612 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -19.160 3.496 -7.049 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -19.112 2.140 -8.201 1.00 0.00 H new ATOM 417 N ALA A 34 -21.593 0.379 -8.422 1.00 0.00 N ATOM 418 CA ALA A 34 -22.329 -0.398 -9.413 1.00 0.00 C ATOM 419 C ALA A 34 -23.467 -1.175 -8.762 1.00 0.00 C ATOM 420 O ALA A 34 -24.094 -2.033 -9.387 1.00 0.00 O ATOM 421 CB ALA A 34 -21.390 -1.346 -10.151 1.00 0.00 C ATOM 0 H ALA A 34 -20.895 -0.152 -7.902 1.00 0.00 H new ATOM 0 HA ALA A 34 -22.762 0.296 -10.134 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -21.955 -1.918 -10.887 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -20.615 -0.770 -10.657 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -20.928 -2.028 -9.438 1.00 0.00 H new ATOM 427 N ALA A 35 -23.730 -0.860 -7.503 1.00 0.00 N ATOM 428 CA ALA A 35 -24.777 -1.526 -6.747 1.00 0.00 C ATOM 429 C ALA A 35 -26.001 -0.631 -6.642 1.00 0.00 C ATOM 430 O ALA A 35 -25.907 0.550 -7.034 1.00 0.00 O ATOM 431 CB ALA A 35 -24.271 -1.901 -5.360 1.00 0.00 C ATOM 432 OXT ALA A 35 -27.052 -1.102 -6.164 1.00 0.00 O ATOM 0 H ALA A 35 -23.228 -0.142 -6.981 1.00 0.00 H new ATOM 0 HA ALA A 35 -25.059 -2.439 -7.271 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -25.066 -2.399 -4.805 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -23.418 -2.573 -5.453 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -23.967 -1.000 -4.828 1.00 0.00 H new TER 438 ALA A 35