USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=6 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0937 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0.65 K(o=0.65,f=0) USER MOD Single : A 12 LYS NZ :NH3+ -179:sc= 1.27 (180deg=1.24) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.189 USER MOD Single : A 22 LYS NZ :NH3+ 163:sc= -0.052 (180deg=-0.311) USER MOD Single : A 23 LYS NZ :NH3+ 162:sc= 1.21 (180deg=0.919) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.108 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 20.497 1.557 -9.012 1.00 0.00 N ATOM 2 CA GLY A 1 19.975 1.670 -7.630 1.00 0.00 C ATOM 3 C GLY A 1 21.065 1.453 -6.606 1.00 0.00 C ATOM 4 O GLY A 1 21.604 0.350 -6.486 1.00 0.00 O ATOM 0 H1 GLY A 1 19.723 1.711 -9.689 1.00 0.00 H new ATOM 0 H2 GLY A 1 21.237 2.272 -9.163 1.00 0.00 H new ATOM 0 H3 GLY A 1 20.898 0.608 -9.155 1.00 0.00 H new ATOM 0 HA2 GLY A 1 19.531 2.655 -7.487 1.00 0.00 H new ATOM 0 HA3 GLY A 1 19.182 0.938 -7.479 1.00 0.00 H new ATOM 10 N SER A 2 21.401 2.503 -5.877 1.00 0.00 N ATOM 11 CA SER A 2 22.461 2.443 -4.886 1.00 0.00 C ATOM 12 C SER A 2 21.960 1.827 -3.581 1.00 0.00 C ATOM 13 O SER A 2 21.461 2.535 -2.703 1.00 0.00 O ATOM 14 CB SER A 2 23.005 3.850 -4.637 1.00 0.00 C ATOM 15 OG SER A 2 22.435 4.781 -5.546 1.00 0.00 O ATOM 0 H SER A 2 20.950 3.415 -5.954 1.00 0.00 H new ATOM 0 HA SER A 2 23.260 1.807 -5.267 1.00 0.00 H new ATOM 0 HB2 SER A 2 22.785 4.154 -3.613 1.00 0.00 H new ATOM 0 HB3 SER A 2 24.090 3.849 -4.743 1.00 0.00 H new ATOM 0 HG SER A 2 22.795 5.675 -5.368 1.00 0.00 H new ATOM 21 N MET A 3 22.080 0.501 -3.479 1.00 0.00 N ATOM 22 CA MET A 3 21.713 -0.242 -2.270 1.00 0.00 C ATOM 23 C MET A 3 20.261 0.012 -1.863 1.00 0.00 C ATOM 24 O MET A 3 19.962 0.250 -0.694 1.00 0.00 O ATOM 25 CB MET A 3 22.654 0.117 -1.117 1.00 0.00 C ATOM 26 CG MET A 3 23.423 -1.073 -0.564 1.00 0.00 C ATOM 27 SD MET A 3 25.210 -0.813 -0.585 1.00 0.00 S ATOM 28 CE MET A 3 25.710 -1.764 0.850 1.00 0.00 C ATOM 0 H MET A 3 22.434 -0.088 -4.232 1.00 0.00 H new ATOM 0 HA MET A 3 21.812 -1.303 -2.497 1.00 0.00 H new ATOM 0 HB2 MET A 3 23.364 0.870 -1.460 1.00 0.00 H new ATOM 0 HB3 MET A 3 22.073 0.569 -0.313 1.00 0.00 H new ATOM 0 HG2 MET A 3 23.099 -1.267 0.459 1.00 0.00 H new ATOM 0 HG3 MET A 3 23.182 -1.961 -1.148 1.00 0.00 H new ATOM 0 HE1 MET A 3 26.792 -1.701 0.970 1.00 0.00 H new ATOM 0 HE2 MET A 3 25.223 -1.364 1.739 1.00 0.00 H new ATOM 0 HE3 MET A 3 25.420 -2.806 0.715 1.00 0.00 H new ATOM 38 N ASN A 4 19.359 -0.061 -2.827 1.00 0.00 N ATOM 39 CA ASN A 4 17.943 0.150 -2.557 1.00 0.00 C ATOM 40 C ASN A 4 17.214 -1.181 -2.473 1.00 0.00 C ATOM 41 O ASN A 4 16.172 -1.295 -1.823 1.00 0.00 O ATOM 42 CB ASN A 4 17.306 1.022 -3.642 1.00 0.00 C ATOM 43 CG ASN A 4 16.186 1.905 -3.112 1.00 0.00 C ATOM 44 OD1 ASN A 4 16.063 3.064 -3.500 1.00 0.00 O ATOM 45 ND2 ASN A 4 15.370 1.372 -2.217 1.00 0.00 N ATOM 0 H ASN A 4 19.579 -0.264 -3.802 1.00 0.00 H new ATOM 0 HA ASN A 4 17.856 0.664 -1.600 1.00 0.00 H new ATOM 0 HB2 ASN A 4 18.074 1.650 -4.093 1.00 0.00 H new ATOM 0 HB3 ASN A 4 16.914 0.381 -4.432 1.00 0.00 H new ATOM 0 HD21 ASN A 4 14.609 1.927 -1.826 1.00 0.00 H new ATOM 0 HD22 ASN A 4 15.502 0.406 -1.918 1.00 0.00 H new ATOM 52 N ALA A 5 17.783 -2.180 -3.129 1.00 0.00 N ATOM 53 CA ALA A 5 17.191 -3.513 -3.195 1.00 0.00 C ATOM 54 C ALA A 5 16.923 -4.107 -1.804 1.00 0.00 C ATOM 55 O ALA A 5 15.776 -4.416 -1.496 1.00 0.00 O ATOM 56 CB ALA A 5 18.059 -4.447 -4.033 1.00 0.00 C ATOM 0 H ALA A 5 18.667 -2.093 -3.631 1.00 0.00 H new ATOM 0 HA ALA A 5 16.221 -3.409 -3.682 1.00 0.00 H new ATOM 0 HB1 ALA A 5 17.600 -5.435 -4.070 1.00 0.00 H new ATOM 0 HB2 ALA A 5 18.148 -4.051 -5.045 1.00 0.00 H new ATOM 0 HB3 ALA A 5 19.049 -4.523 -3.584 1.00 0.00 H new ATOM 62 N PRO A 6 17.952 -4.247 -0.925 1.00 0.00 N ATOM 63 CA PRO A 6 17.763 -4.848 0.409 1.00 0.00 C ATOM 64 C PRO A 6 16.708 -4.114 1.239 1.00 0.00 C ATOM 65 O PRO A 6 15.919 -4.729 1.963 1.00 0.00 O ATOM 66 CB PRO A 6 19.144 -4.714 1.065 1.00 0.00 C ATOM 67 CG PRO A 6 20.102 -4.573 -0.070 1.00 0.00 C ATOM 68 CD PRO A 6 19.356 -3.835 -1.141 1.00 0.00 C ATOM 0 HA PRO A 6 17.406 -5.876 0.340 1.00 0.00 H new ATOM 0 HB2 PRO A 6 19.184 -3.847 1.725 1.00 0.00 H new ATOM 0 HB3 PRO A 6 19.378 -5.588 1.672 1.00 0.00 H new ATOM 0 HG2 PRO A 6 20.993 -4.024 0.236 1.00 0.00 H new ATOM 0 HG3 PRO A 6 20.434 -5.548 -0.425 1.00 0.00 H new ATOM 0 HD2 PRO A 6 19.478 -2.756 -1.045 1.00 0.00 H new ATOM 0 HD3 PRO A 6 19.707 -4.108 -2.136 1.00 0.00 H new ATOM 76 N ALA A 7 16.692 -2.795 1.112 1.00 0.00 N ATOM 77 CA ALA A 7 15.748 -1.962 1.845 1.00 0.00 C ATOM 78 C ALA A 7 14.314 -2.270 1.431 1.00 0.00 C ATOM 79 O ALA A 7 13.457 -2.532 2.275 1.00 0.00 O ATOM 80 CB ALA A 7 16.061 -0.490 1.624 1.00 0.00 C ATOM 0 H ALA A 7 17.326 -2.276 0.505 1.00 0.00 H new ATOM 0 HA ALA A 7 15.849 -2.186 2.907 1.00 0.00 H new ATOM 0 HB1 ALA A 7 15.348 0.121 2.178 1.00 0.00 H new ATOM 0 HB2 ALA A 7 17.071 -0.276 1.974 1.00 0.00 H new ATOM 0 HB3 ALA A 7 15.989 -0.258 0.561 1.00 0.00 H new ATOM 86 N ARG A 8 14.066 -2.275 0.127 1.00 0.00 N ATOM 87 CA ARG A 8 12.722 -2.504 -0.391 1.00 0.00 C ATOM 88 C ARG A 8 12.351 -3.988 -0.329 1.00 0.00 C ATOM 89 O ARG A 8 11.174 -4.343 -0.387 1.00 0.00 O ATOM 90 CB ARG A 8 12.610 -1.979 -1.827 1.00 0.00 C ATOM 91 CG ARG A 8 13.065 -2.972 -2.890 1.00 0.00 C ATOM 92 CD ARG A 8 13.788 -2.279 -4.033 1.00 0.00 C ATOM 93 NE ARG A 8 12.896 -1.427 -4.812 1.00 0.00 N ATOM 94 CZ ARG A 8 12.149 -1.857 -5.830 1.00 0.00 C ATOM 95 NH1 ARG A 8 12.196 -3.134 -6.209 1.00 0.00 N ATOM 96 NH2 ARG A 8 11.364 -1.007 -6.478 1.00 0.00 N ATOM 0 H ARG A 8 14.776 -2.124 -0.590 1.00 0.00 H new ATOM 0 HA ARG A 8 12.018 -1.958 0.237 1.00 0.00 H new ATOM 0 HB2 ARG A 8 11.573 -1.704 -2.022 1.00 0.00 H new ATOM 0 HB3 ARG A 8 13.204 -1.069 -1.917 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.725 -3.713 -2.438 1.00 0.00 H new ATOM 0 HG3 ARG A 8 12.201 -3.510 -3.279 1.00 0.00 H new ATOM 0 HD2 ARG A 8 14.605 -1.678 -3.633 1.00 0.00 H new ATOM 0 HD3 ARG A 8 14.234 -3.029 -4.686 1.00 0.00 H new ATOM 0 HE ARG A 8 12.840 -0.440 -4.562 1.00 0.00 H new ATOM 0 HH11 ARG A 8 12.806 -3.789 -5.720 1.00 0.00 H new ATOM 0 HH12 ARG A 8 11.622 -3.456 -6.988 1.00 0.00 H new ATOM 0 HH21 ARG A 8 11.332 -0.027 -6.198 1.00 0.00 H new ATOM 0 HH22 ARG A 8 10.792 -1.333 -7.257 1.00 0.00 H new ATOM 110 N ALA A 9 13.363 -4.845 -0.213 1.00 0.00 N ATOM 111 CA ALA A 9 13.152 -6.287 -0.124 1.00 0.00 C ATOM 112 C ALA A 9 12.532 -6.667 1.215 1.00 0.00 C ATOM 113 O ALA A 9 11.538 -7.393 1.267 1.00 0.00 O ATOM 114 CB ALA A 9 14.467 -7.027 -0.319 1.00 0.00 C ATOM 0 H ALA A 9 14.343 -4.563 -0.178 1.00 0.00 H new ATOM 0 HA ALA A 9 12.461 -6.576 -0.916 1.00 0.00 H new ATOM 0 HB1 ALA A 9 14.294 -8.101 -0.250 1.00 0.00 H new ATOM 0 HB2 ALA A 9 14.877 -6.788 -1.300 1.00 0.00 H new ATOM 0 HB3 ALA A 9 15.174 -6.723 0.453 1.00 0.00 H new ATOM 120 N ALA A 10 13.120 -6.174 2.297 1.00 0.00 N ATOM 121 CA ALA A 10 12.620 -6.464 3.636 1.00 0.00 C ATOM 122 C ALA A 10 11.281 -5.774 3.878 1.00 0.00 C ATOM 123 O ALA A 10 10.484 -6.202 4.712 1.00 0.00 O ATOM 124 CB ALA A 10 13.638 -6.033 4.679 1.00 0.00 C ATOM 0 H ALA A 10 13.943 -5.572 2.275 1.00 0.00 H new ATOM 0 HA ALA A 10 12.465 -7.540 3.720 1.00 0.00 H new ATOM 0 HB1 ALA A 10 13.254 -6.254 5.675 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.571 -6.573 4.521 1.00 0.00 H new ATOM 0 HB3 ALA A 10 13.819 -4.962 4.590 1.00 0.00 H new ATOM 130 N ALA A 11 11.037 -4.709 3.128 1.00 0.00 N ATOM 131 CA ALA A 11 9.797 -3.956 3.247 1.00 0.00 C ATOM 132 C ALA A 11 8.736 -4.486 2.282 1.00 0.00 C ATOM 133 O ALA A 11 7.605 -4.001 2.267 1.00 0.00 O ATOM 134 CB ALA A 11 10.055 -2.475 2.994 1.00 0.00 C ATOM 0 H ALA A 11 11.684 -4.346 2.428 1.00 0.00 H new ATOM 0 HA ALA A 11 9.419 -4.080 4.262 1.00 0.00 H new ATOM 0 HB1 ALA A 11 9.120 -1.922 3.086 1.00 0.00 H new ATOM 0 HB2 ALA A 11 10.771 -2.100 3.725 1.00 0.00 H new ATOM 0 HB3 ALA A 11 10.458 -2.342 1.990 1.00 0.00 H new ATOM 140 N LYS A 12 9.109 -5.484 1.481 1.00 0.00 N ATOM 141 CA LYS A 12 8.211 -6.034 0.468 1.00 0.00 C ATOM 142 C LYS A 12 6.900 -6.491 1.085 1.00 0.00 C ATOM 143 O LYS A 12 5.831 -6.086 0.638 1.00 0.00 O ATOM 144 CB LYS A 12 8.871 -7.209 -0.262 1.00 0.00 C ATOM 145 CG LYS A 12 8.168 -7.598 -1.556 1.00 0.00 C ATOM 146 CD LYS A 12 7.201 -8.757 -1.346 1.00 0.00 C ATOM 147 CE LYS A 12 7.072 -9.615 -2.596 1.00 0.00 C ATOM 148 NZ LYS A 12 5.864 -9.270 -3.388 1.00 0.00 N ATOM 0 H LYS A 12 10.027 -5.927 1.515 1.00 0.00 H new ATOM 0 HA LYS A 12 8.001 -5.240 -0.248 1.00 0.00 H new ATOM 0 HB2 LYS A 12 9.907 -6.952 -0.485 1.00 0.00 H new ATOM 0 HB3 LYS A 12 8.893 -8.072 0.403 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.625 -6.738 -1.948 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.910 -7.875 -2.305 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.546 -9.373 -0.516 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.221 -8.368 -1.069 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.960 -9.488 -3.216 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.030 -10.666 -2.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.806 -9.890 -4.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.015 -9.399 -2.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.923 -8.279 -3.697 1.00 0.00 H new ATOM 162 N THR A 13 6.991 -7.326 2.114 1.00 0.00 N ATOM 163 CA THR A 13 5.813 -7.877 2.769 1.00 0.00 C ATOM 164 C THR A 13 4.895 -6.778 3.300 1.00 0.00 C ATOM 165 O THR A 13 3.673 -6.870 3.179 1.00 0.00 O ATOM 166 CB THR A 13 6.225 -8.802 3.924 1.00 0.00 C ATOM 167 OG1 THR A 13 7.627 -9.098 3.814 1.00 0.00 O ATOM 168 CG2 THR A 13 5.421 -10.093 3.905 1.00 0.00 C ATOM 0 H THR A 13 7.876 -7.637 2.514 1.00 0.00 H new ATOM 0 HA THR A 13 5.264 -8.448 2.020 1.00 0.00 H new ATOM 0 HB THR A 13 6.024 -8.294 4.867 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.896 -9.687 4.550 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.734 -10.729 4.734 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.360 -9.863 4.005 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.592 -10.614 2.963 1.00 0.00 H new ATOM 176 N ALA A 14 5.488 -5.733 3.866 1.00 0.00 N ATOM 177 CA ALA A 14 4.721 -4.621 4.408 1.00 0.00 C ATOM 178 C ALA A 14 4.011 -3.854 3.295 1.00 0.00 C ATOM 179 O ALA A 14 2.805 -3.611 3.365 1.00 0.00 O ATOM 180 CB ALA A 14 5.631 -3.694 5.201 1.00 0.00 C ATOM 0 H ALA A 14 6.499 -5.634 3.961 1.00 0.00 H new ATOM 0 HA ALA A 14 3.960 -5.022 5.077 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.047 -2.866 5.602 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.087 -4.247 6.022 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.412 -3.304 4.548 1.00 0.00 H new ATOM 186 N ALA A 15 4.765 -3.498 2.261 1.00 0.00 N ATOM 187 CA ALA A 15 4.226 -2.733 1.143 1.00 0.00 C ATOM 188 C ALA A 15 3.198 -3.545 0.360 1.00 0.00 C ATOM 189 O ALA A 15 2.169 -3.018 -0.056 1.00 0.00 O ATOM 190 CB ALA A 15 5.350 -2.280 0.222 1.00 0.00 C ATOM 0 H ALA A 15 5.755 -3.728 2.174 1.00 0.00 H new ATOM 0 HA ALA A 15 3.723 -1.855 1.549 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.933 -1.710 -0.608 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.046 -1.653 0.779 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.877 -3.152 -0.165 1.00 0.00 H new ATOM 196 N ASP A 16 3.482 -4.829 0.177 1.00 0.00 N ATOM 197 CA ASP A 16 2.601 -5.718 -0.581 1.00 0.00 C ATOM 198 C ASP A 16 1.245 -5.855 0.100 1.00 0.00 C ATOM 199 O ASP A 16 0.198 -5.682 -0.531 1.00 0.00 O ATOM 200 CB ASP A 16 3.243 -7.099 -0.729 1.00 0.00 C ATOM 201 CG ASP A 16 2.843 -7.808 -2.008 1.00 0.00 C ATOM 202 OD1 ASP A 16 1.925 -7.330 -2.706 1.00 0.00 O ATOM 203 OD2 ASP A 16 3.450 -8.851 -2.324 1.00 0.00 O ATOM 0 H ASP A 16 4.319 -5.282 0.544 1.00 0.00 H new ATOM 0 HA ASP A 16 2.451 -5.280 -1.568 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.328 -6.993 -0.703 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.963 -7.717 0.124 1.00 0.00 H new ATOM 208 N ALA A 17 1.272 -6.151 1.394 1.00 0.00 N ATOM 209 CA ALA A 17 0.050 -6.293 2.173 1.00 0.00 C ATOM 210 C ALA A 17 -0.734 -4.985 2.188 1.00 0.00 C ATOM 211 O ALA A 17 -1.962 -4.985 2.091 1.00 0.00 O ATOM 212 CB ALA A 17 0.376 -6.737 3.592 1.00 0.00 C ATOM 0 H ALA A 17 2.130 -6.297 1.926 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.571 -7.057 1.704 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.547 -6.839 4.162 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.893 -7.696 3.563 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.016 -5.994 4.068 1.00 0.00 H new ATOM 218 N LEU A 18 -0.008 -3.877 2.291 1.00 0.00 N ATOM 219 CA LEU A 18 -0.615 -2.553 2.308 1.00 0.00 C ATOM 220 C LEU A 18 -1.271 -2.236 0.967 1.00 0.00 C ATOM 221 O LEU A 18 -2.399 -1.740 0.919 1.00 0.00 O ATOM 222 CB LEU A 18 0.443 -1.495 2.628 1.00 0.00 C ATOM 223 CG LEU A 18 -0.108 -0.147 3.090 1.00 0.00 C ATOM 224 CD1 LEU A 18 -0.694 -0.262 4.490 1.00 0.00 C ATOM 225 CD2 LEU A 18 0.979 0.913 3.046 1.00 0.00 C ATOM 0 H LEU A 18 1.009 -3.871 2.364 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.384 -2.542 3.080 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.102 -1.886 3.403 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.055 -1.335 1.740 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.906 0.153 2.411 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.082 0.707 4.803 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.503 -0.993 4.487 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.082 -0.583 5.184 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.570 1.867 3.378 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.799 0.621 3.703 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.349 1.012 2.026 1.00 0.00 H new ATOM 237 N ALA A 19 -0.560 -2.526 -0.120 1.00 0.00 N ATOM 238 CA ALA A 19 -1.075 -2.288 -1.464 1.00 0.00 C ATOM 239 C ALA A 19 -2.357 -3.072 -1.700 1.00 0.00 C ATOM 240 O ALA A 19 -3.277 -2.591 -2.365 1.00 0.00 O ATOM 241 CB ALA A 19 -0.028 -2.657 -2.506 1.00 0.00 C ATOM 0 H ALA A 19 0.377 -2.927 -0.095 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.303 -1.226 -1.558 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.427 -2.474 -3.504 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.865 -2.050 -2.355 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.229 -3.712 -2.406 1.00 0.00 H new ATOM 247 N ALA A 20 -2.418 -4.273 -1.140 1.00 0.00 N ATOM 248 CA ALA A 20 -3.603 -5.110 -1.251 1.00 0.00 C ATOM 249 C ALA A 20 -4.716 -4.585 -0.353 1.00 0.00 C ATOM 250 O ALA A 20 -5.863 -4.462 -0.780 1.00 0.00 O ATOM 251 CB ALA A 20 -3.267 -6.550 -0.893 1.00 0.00 C ATOM 0 H ALA A 20 -1.657 -4.689 -0.603 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.952 -5.079 -2.283 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.163 -7.165 -0.980 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.502 -6.925 -1.573 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.896 -6.593 0.131 1.00 0.00 H new ATOM 257 N ALA A 21 -4.357 -4.251 0.887 1.00 0.00 N ATOM 258 CA ALA A 21 -5.318 -3.761 1.872 1.00 0.00 C ATOM 259 C ALA A 21 -5.998 -2.481 1.401 1.00 0.00 C ATOM 260 O ALA A 21 -7.149 -2.217 1.744 1.00 0.00 O ATOM 261 CB ALA A 21 -4.633 -3.530 3.212 1.00 0.00 C ATOM 0 H ALA A 21 -3.400 -4.312 1.234 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.087 -4.524 1.992 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.362 -3.165 3.935 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.206 -4.467 3.569 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.840 -2.792 3.093 1.00 0.00 H new ATOM 267 N LYS A 22 -5.278 -1.694 0.612 1.00 0.00 N ATOM 268 CA LYS A 22 -5.817 -0.458 0.060 1.00 0.00 C ATOM 269 C LYS A 22 -7.072 -0.729 -0.765 1.00 0.00 C ATOM 270 O LYS A 22 -8.011 0.068 -0.763 1.00 0.00 O ATOM 271 CB LYS A 22 -4.762 0.233 -0.803 1.00 0.00 C ATOM 272 CG LYS A 22 -4.444 1.652 -0.356 1.00 0.00 C ATOM 273 CD LYS A 22 -3.366 1.678 0.719 1.00 0.00 C ATOM 274 CE LYS A 22 -2.002 1.311 0.152 1.00 0.00 C ATOM 275 NZ LYS A 22 -1.516 2.313 -0.833 1.00 0.00 N ATOM 0 H LYS A 22 -4.315 -1.891 0.339 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.088 0.196 0.888 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.846 -0.358 -0.786 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.108 0.255 -1.836 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.116 2.238 -1.214 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.349 2.124 0.025 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.320 2.671 1.165 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.629 0.982 1.516 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.283 1.226 0.966 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.060 0.333 -0.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -0.493 2.192 -0.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.010 2.178 -1.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.704 3.271 -0.475 1.00 0.00 H new ATOM 289 N LYS A 23 -7.085 -1.866 -1.450 1.00 0.00 N ATOM 290 CA LYS A 23 -8.222 -2.250 -2.277 1.00 0.00 C ATOM 291 C LYS A 23 -9.403 -2.634 -1.408 1.00 0.00 C ATOM 292 O LYS A 23 -10.522 -2.155 -1.607 1.00 0.00 O ATOM 293 CB LYS A 23 -7.852 -3.419 -3.185 1.00 0.00 C ATOM 294 CG LYS A 23 -7.078 -2.990 -4.410 1.00 0.00 C ATOM 295 CD LYS A 23 -5.760 -3.737 -4.531 1.00 0.00 C ATOM 296 CE LYS A 23 -4.779 -2.998 -5.425 1.00 0.00 C ATOM 297 NZ LYS A 23 -4.280 -1.752 -4.790 1.00 0.00 N ATOM 0 H LYS A 23 -6.319 -2.540 -1.449 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.497 -1.395 -2.894 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.259 -4.138 -2.620 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.762 -3.932 -3.497 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.680 -3.167 -5.301 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -6.886 -1.918 -4.362 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.323 -3.868 -3.541 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.941 -4.733 -4.934 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.937 -3.650 -5.656 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.263 -2.755 -6.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.411 -1.442 -5.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.003 -1.009 -4.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.076 -1.932 -3.786 1.00 0.00 H new ATOM 311 N THR A 24 -9.137 -3.498 -0.442 1.00 0.00 N ATOM 312 CA THR A 24 -10.155 -3.959 0.488 1.00 0.00 C ATOM 313 C THR A 24 -10.744 -2.797 1.288 1.00 0.00 C ATOM 314 O THR A 24 -11.965 -2.704 1.454 1.00 0.00 O ATOM 315 CB THR A 24 -9.571 -5.006 1.449 1.00 0.00 C ATOM 316 OG1 THR A 24 -8.273 -5.406 0.987 1.00 0.00 O ATOM 317 CG2 THR A 24 -10.481 -6.221 1.543 1.00 0.00 C ATOM 0 H THR A 24 -8.213 -3.898 -0.281 1.00 0.00 H new ATOM 0 HA THR A 24 -10.954 -4.414 -0.097 1.00 0.00 H new ATOM 0 HB THR A 24 -9.488 -4.562 2.441 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.899 -6.073 1.600 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.047 -6.948 2.229 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.460 -5.915 1.911 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.589 -6.672 0.557 1.00 0.00 H new ATOM 325 N ALA A 25 -9.874 -1.908 1.763 1.00 0.00 N ATOM 326 CA ALA A 25 -10.297 -0.745 2.532 1.00 0.00 C ATOM 327 C ALA A 25 -11.149 0.195 1.686 1.00 0.00 C ATOM 328 O ALA A 25 -12.163 0.718 2.154 1.00 0.00 O ATOM 329 CB ALA A 25 -9.087 -0.005 3.086 1.00 0.00 C ATOM 0 H ALA A 25 -8.865 -1.974 1.626 1.00 0.00 H new ATOM 0 HA ALA A 25 -10.906 -1.097 3.364 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.421 0.861 3.658 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.519 -0.671 3.735 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.454 0.326 2.262 1.00 0.00 H new ATOM 335 N ALA A 26 -10.742 0.409 0.437 1.00 0.00 N ATOM 336 CA ALA A 26 -11.494 1.268 -0.470 1.00 0.00 C ATOM 337 C ALA A 26 -12.846 0.648 -0.786 1.00 0.00 C ATOM 338 O ALA A 26 -13.866 1.337 -0.834 1.00 0.00 O ATOM 339 CB ALA A 26 -10.715 1.512 -1.752 1.00 0.00 C ATOM 0 H ALA A 26 -9.899 0.001 0.033 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.654 2.227 0.022 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.295 2.155 -2.414 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -9.767 1.995 -1.515 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.523 0.560 -2.248 1.00 0.00 H new ATOM 345 N ASP A 27 -12.839 -0.665 -0.982 1.00 0.00 N ATOM 346 CA ASP A 27 -14.053 -1.417 -1.271 1.00 0.00 C ATOM 347 C ASP A 27 -15.049 -1.310 -0.119 1.00 0.00 C ATOM 348 O ASP A 27 -16.245 -1.092 -0.335 1.00 0.00 O ATOM 349 CB ASP A 27 -13.706 -2.886 -1.529 1.00 0.00 C ATOM 350 CG ASP A 27 -14.932 -3.765 -1.637 1.00 0.00 C ATOM 351 OD1 ASP A 27 -15.528 -3.829 -2.731 1.00 0.00 O ATOM 352 OD2 ASP A 27 -15.295 -4.411 -0.631 1.00 0.00 O ATOM 0 H ASP A 27 -11.995 -1.236 -0.945 1.00 0.00 H new ATOM 0 HA ASP A 27 -14.516 -0.993 -2.162 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -13.127 -2.962 -2.449 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -13.071 -3.252 -0.722 1.00 0.00 H new ATOM 357 N ALA A 28 -14.549 -1.449 1.104 1.00 0.00 N ATOM 358 CA ALA A 28 -15.388 -1.355 2.291 1.00 0.00 C ATOM 359 C ALA A 28 -15.921 0.061 2.479 1.00 0.00 C ATOM 360 O ALA A 28 -17.061 0.256 2.909 1.00 0.00 O ATOM 361 CB ALA A 28 -14.614 -1.790 3.524 1.00 0.00 C ATOM 0 H ALA A 28 -13.564 -1.628 1.299 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.238 -2.023 2.152 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -15.255 -1.714 4.402 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -14.287 -2.823 3.403 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -13.744 -1.146 3.653 1.00 0.00 H new ATOM 367 N ALA A 29 -15.094 1.046 2.148 1.00 0.00 N ATOM 368 CA ALA A 29 -15.481 2.446 2.264 1.00 0.00 C ATOM 369 C ALA A 29 -16.566 2.799 1.256 1.00 0.00 C ATOM 370 O ALA A 29 -17.403 3.658 1.512 1.00 0.00 O ATOM 371 CB ALA A 29 -14.272 3.347 2.075 1.00 0.00 C ATOM 0 H ALA A 29 -14.148 0.899 1.796 1.00 0.00 H new ATOM 0 HA ALA A 29 -15.884 2.603 3.265 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -14.578 4.389 2.164 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -13.527 3.121 2.837 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -13.843 3.178 1.087 1.00 0.00 H new ATOM 377 N ALA A 30 -16.550 2.131 0.110 1.00 0.00 N ATOM 378 CA ALA A 30 -17.558 2.361 -0.916 1.00 0.00 C ATOM 379 C ALA A 30 -18.888 1.743 -0.501 1.00 0.00 C ATOM 380 O ALA A 30 -19.954 2.317 -0.725 1.00 0.00 O ATOM 381 CB ALA A 30 -17.100 1.793 -2.248 1.00 0.00 C ATOM 0 H ALA A 30 -15.852 1.428 -0.132 1.00 0.00 H new ATOM 0 HA ALA A 30 -17.697 3.436 -1.030 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -17.865 1.974 -3.003 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -16.171 2.277 -2.550 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -16.935 0.720 -2.149 1.00 0.00 H new ATOM 387 N ALA A 31 -18.811 0.569 0.115 1.00 0.00 N ATOM 388 CA ALA A 31 -19.997 -0.125 0.594 1.00 0.00 C ATOM 389 C ALA A 31 -20.646 0.649 1.734 1.00 0.00 C ATOM 390 O ALA A 31 -21.852 0.897 1.722 1.00 0.00 O ATOM 391 CB ALA A 31 -19.644 -1.537 1.040 1.00 0.00 C ATOM 0 H ALA A 31 -17.935 0.078 0.294 1.00 0.00 H new ATOM 0 HA ALA A 31 -20.712 -0.191 -0.226 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -20.542 -2.042 1.395 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -19.225 -2.090 0.199 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -18.911 -1.492 1.845 1.00 0.00 H new ATOM 397 N ALA A 32 -19.834 1.042 2.705 1.00 0.00 N ATOM 398 CA ALA A 32 -20.320 1.783 3.859 1.00 0.00 C ATOM 399 C ALA A 32 -20.037 3.274 3.709 1.00 0.00 C ATOM 400 O ALA A 32 -19.481 3.909 4.609 1.00 0.00 O ATOM 401 CB ALA A 32 -19.692 1.246 5.137 1.00 0.00 C ATOM 0 H ALA A 32 -18.831 0.859 2.716 1.00 0.00 H new ATOM 0 HA ALA A 32 -21.400 1.649 3.919 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -20.066 1.811 5.991 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -19.952 0.194 5.256 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -18.608 1.348 5.081 1.00 0.00 H new ATOM 407 N ALA A 33 -20.408 3.825 2.566 1.00 0.00 N ATOM 408 CA ALA A 33 -20.253 5.250 2.329 1.00 0.00 C ATOM 409 C ALA A 33 -21.381 6.011 3.012 1.00 0.00 C ATOM 410 O ALA A 33 -21.147 6.939 3.788 1.00 0.00 O ATOM 411 CB ALA A 33 -20.230 5.546 0.834 1.00 0.00 C ATOM 0 H ALA A 33 -20.818 3.308 1.788 1.00 0.00 H new ATOM 0 HA ALA A 33 -19.303 5.577 2.750 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -20.113 6.618 0.677 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -19.396 5.019 0.371 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -21.165 5.213 0.383 1.00 0.00 H new ATOM 417 N ALA A 34 -22.604 5.594 2.722 1.00 0.00 N ATOM 418 CA ALA A 34 -23.785 6.173 3.341 1.00 0.00 C ATOM 419 C ALA A 34 -24.651 5.068 3.929 1.00 0.00 C ATOM 420 O ALA A 34 -25.862 5.220 4.094 1.00 0.00 O ATOM 421 CB ALA A 34 -24.567 6.994 2.329 1.00 0.00 C ATOM 0 H ALA A 34 -22.805 4.849 2.055 1.00 0.00 H new ATOM 0 HA ALA A 34 -23.476 6.840 4.146 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -25.448 7.420 2.809 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -23.937 7.798 1.948 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -24.878 6.354 1.503 1.00 0.00 H new ATOM 427 N ALA A 35 -24.013 3.957 4.249 1.00 0.00 N ATOM 428 CA ALA A 35 -24.703 2.796 4.780 1.00 0.00 C ATOM 429 C ALA A 35 -24.017 2.316 6.047 1.00 0.00 C ATOM 430 O ALA A 35 -24.287 1.179 6.486 1.00 0.00 O ATOM 431 CB ALA A 35 -24.750 1.685 3.740 1.00 0.00 C ATOM 432 OXT ALA A 35 -23.203 3.082 6.600 1.00 0.00 O ATOM 0 H ALA A 35 -23.005 3.834 4.149 1.00 0.00 H new ATOM 0 HA ALA A 35 -25.727 3.077 5.025 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -25.271 0.821 4.154 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -25.279 2.038 2.854 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -23.734 1.400 3.466 1.00 0.00 H new TER 438 ALA A 35