USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=4 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 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.508 K(o=-0.51,f=-2.2!) USER MOD Single : A 12 LYS NZ :NH3+ 144:sc= 1.21 (180deg=-0.411) USER MOD Single : A 13 THR OG1 : rot 77:sc= 0.113 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 75:sc= 0.421 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.404 9.042 -5.521 1.00 0.00 N ATOM 2 CA GLY A 1 19.605 7.651 -5.050 1.00 0.00 C ATOM 3 C GLY A 1 19.618 7.560 -3.539 1.00 0.00 C ATOM 4 O GLY A 1 20.496 6.926 -2.953 1.00 0.00 O ATOM 0 H1 GLY A 1 19.402 9.059 -6.561 1.00 0.00 H new ATOM 0 H2 GLY A 1 18.494 9.400 -5.167 1.00 0.00 H new ATOM 0 H3 GLY A 1 20.175 9.643 -5.166 1.00 0.00 H new ATOM 0 HA2 GLY A 1 18.811 7.016 -5.445 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.546 7.267 -5.444 1.00 0.00 H new ATOM 10 N SER A 2 18.646 8.196 -2.900 1.00 0.00 N ATOM 11 CA SER A 2 18.552 8.186 -1.448 1.00 0.00 C ATOM 12 C SER A 2 17.623 7.066 -0.979 1.00 0.00 C ATOM 13 O SER A 2 16.717 7.283 -0.174 1.00 0.00 O ATOM 14 CB SER A 2 18.053 9.547 -0.952 1.00 0.00 C ATOM 15 OG SER A 2 18.172 10.535 -1.966 1.00 0.00 O ATOM 0 H SER A 2 17.910 8.726 -3.366 1.00 0.00 H new ATOM 0 HA SER A 2 19.541 8.001 -1.030 1.00 0.00 H new ATOM 0 HB2 SER A 2 17.012 9.465 -0.640 1.00 0.00 H new ATOM 0 HB3 SER A 2 18.625 9.850 -0.075 1.00 0.00 H new ATOM 0 HG SER A 2 17.846 11.394 -1.626 1.00 0.00 H new ATOM 21 N MET A 3 17.857 5.869 -1.495 1.00 0.00 N ATOM 22 CA MET A 3 17.054 4.710 -1.143 1.00 0.00 C ATOM 23 C MET A 3 17.915 3.458 -1.148 1.00 0.00 C ATOM 24 O MET A 3 18.553 3.140 -2.153 1.00 0.00 O ATOM 25 CB MET A 3 15.893 4.542 -2.126 1.00 0.00 C ATOM 26 CG MET A 3 14.548 4.947 -1.553 1.00 0.00 C ATOM 27 SD MET A 3 13.213 4.810 -2.756 1.00 0.00 S ATOM 28 CE MET A 3 11.951 5.809 -1.968 1.00 0.00 C ATOM 0 H MET A 3 18.602 5.675 -2.164 1.00 0.00 H new ATOM 0 HA MET A 3 16.648 4.863 -0.143 1.00 0.00 H new ATOM 0 HB2 MET A 3 16.093 5.138 -3.017 1.00 0.00 H new ATOM 0 HB3 MET A 3 15.844 3.500 -2.443 1.00 0.00 H new ATOM 0 HG2 MET A 3 14.321 4.320 -0.691 1.00 0.00 H new ATOM 0 HG3 MET A 3 14.605 5.975 -1.194 1.00 0.00 H new ATOM 0 HE1 MET A 3 11.057 5.824 -2.591 1.00 0.00 H new ATOM 0 HE2 MET A 3 11.707 5.385 -0.994 1.00 0.00 H new ATOM 0 HE3 MET A 3 12.320 6.826 -1.839 1.00 0.00 H new ATOM 38 N ASN A 4 17.946 2.762 -0.024 1.00 0.00 N ATOM 39 CA ASN A 4 18.723 1.534 0.083 1.00 0.00 C ATOM 40 C ASN A 4 17.947 0.379 -0.530 1.00 0.00 C ATOM 41 O ASN A 4 16.838 0.064 -0.093 1.00 0.00 O ATOM 42 CB ASN A 4 19.079 1.216 1.544 1.00 0.00 C ATOM 43 CG ASN A 4 18.731 2.338 2.505 1.00 0.00 C ATOM 44 OD1 ASN A 4 17.627 2.382 3.050 1.00 0.00 O ATOM 45 ND2 ASN A 4 19.668 3.247 2.728 1.00 0.00 N ATOM 0 H ASN A 4 17.445 3.023 0.825 1.00 0.00 H new ATOM 0 HA ASN A 4 19.656 1.676 -0.462 1.00 0.00 H new ATOM 0 HB2 ASN A 4 18.555 0.310 1.849 1.00 0.00 H new ATOM 0 HB3 ASN A 4 20.146 1.006 1.613 1.00 0.00 H new ATOM 0 HD21 ASN A 4 19.488 4.018 3.371 1.00 0.00 H new ATOM 0 HD22 ASN A 4 20.570 3.176 2.257 1.00 0.00 H new ATOM 52 N ALA A 5 18.537 -0.240 -1.546 1.00 0.00 N ATOM 53 CA ALA A 5 17.892 -1.319 -2.290 1.00 0.00 C ATOM 54 C ALA A 5 17.441 -2.478 -1.389 1.00 0.00 C ATOM 55 O ALA A 5 16.289 -2.903 -1.482 1.00 0.00 O ATOM 56 CB ALA A 5 18.806 -1.825 -3.401 1.00 0.00 C ATOM 0 H ALA A 5 19.474 -0.010 -1.878 1.00 0.00 H new ATOM 0 HA ALA A 5 16.989 -0.899 -2.734 1.00 0.00 H new ATOM 0 HB1 ALA A 5 18.308 -2.628 -3.944 1.00 0.00 H new ATOM 0 HB2 ALA A 5 19.031 -1.008 -4.087 1.00 0.00 H new ATOM 0 HB3 ALA A 5 19.733 -2.200 -2.967 1.00 0.00 H new ATOM 62 N PRO A 6 18.319 -3.021 -0.509 1.00 0.00 N ATOM 63 CA PRO A 6 17.934 -4.104 0.407 1.00 0.00 C ATOM 64 C PRO A 6 16.768 -3.706 1.313 1.00 0.00 C ATOM 65 O PRO A 6 15.848 -4.492 1.547 1.00 0.00 O ATOM 66 CB PRO A 6 19.196 -4.346 1.243 1.00 0.00 C ATOM 67 CG PRO A 6 20.313 -3.820 0.410 1.00 0.00 C ATOM 68 CD PRO A 6 19.743 -2.658 -0.347 1.00 0.00 C ATOM 0 HA PRO A 6 17.594 -4.987 -0.134 1.00 0.00 H new ATOM 0 HB2 PRO A 6 19.140 -3.829 2.201 1.00 0.00 H new ATOM 0 HB3 PRO A 6 19.330 -5.406 1.459 1.00 0.00 H new ATOM 0 HG2 PRO A 6 21.152 -3.508 1.032 1.00 0.00 H new ATOM 0 HG3 PRO A 6 20.688 -4.585 -0.270 1.00 0.00 H new ATOM 0 HD2 PRO A 6 19.860 -1.724 0.203 1.00 0.00 H new ATOM 0 HD3 PRO A 6 20.236 -2.525 -1.310 1.00 0.00 H new ATOM 76 N ALA A 7 16.801 -2.473 1.804 1.00 0.00 N ATOM 77 CA ALA A 7 15.757 -1.978 2.691 1.00 0.00 C ATOM 78 C ALA A 7 14.436 -1.829 1.945 1.00 0.00 C ATOM 79 O ALA A 7 13.379 -2.206 2.451 1.00 0.00 O ATOM 80 CB ALA A 7 16.169 -0.653 3.312 1.00 0.00 C ATOM 0 H ALA A 7 17.539 -1.798 1.603 1.00 0.00 H new ATOM 0 HA ALA A 7 15.617 -2.707 3.489 1.00 0.00 H new ATOM 0 HB1 ALA A 7 15.377 -0.298 3.972 1.00 0.00 H new ATOM 0 HB2 ALA A 7 17.085 -0.790 3.886 1.00 0.00 H new ATOM 0 HB3 ALA A 7 16.341 0.080 2.524 1.00 0.00 H new ATOM 86 N ARG A 8 14.505 -1.293 0.735 1.00 0.00 N ATOM 87 CA ARG A 8 13.317 -1.111 -0.090 1.00 0.00 C ATOM 88 C ARG A 8 12.715 -2.460 -0.474 1.00 0.00 C ATOM 89 O ARG A 8 11.498 -2.635 -0.453 1.00 0.00 O ATOM 90 CB ARG A 8 13.660 -0.313 -1.350 1.00 0.00 C ATOM 91 CG ARG A 8 13.461 1.185 -1.192 1.00 0.00 C ATOM 92 CD ARG A 8 11.988 1.558 -1.203 1.00 0.00 C ATOM 93 NE ARG A 8 11.528 1.933 -2.541 1.00 0.00 N ATOM 94 CZ ARG A 8 10.291 1.728 -2.998 1.00 0.00 C ATOM 95 NH1 ARG A 8 9.372 1.184 -2.212 1.00 0.00 N ATOM 96 NH2 ARG A 8 9.972 2.090 -4.232 1.00 0.00 N ATOM 0 H ARG A 8 15.372 -0.976 0.301 1.00 0.00 H new ATOM 0 HA ARG A 8 12.581 -0.555 0.491 1.00 0.00 H new ATOM 0 HB2 ARG A 8 14.698 -0.507 -1.622 1.00 0.00 H new ATOM 0 HB3 ARG A 8 13.042 -0.668 -2.175 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.914 1.516 -0.257 1.00 0.00 H new ATOM 0 HG3 ARG A 8 13.975 1.708 -1.998 1.00 0.00 H new ATOM 0 HD2 ARG A 8 11.398 0.717 -0.839 1.00 0.00 H new ATOM 0 HD3 ARG A 8 11.819 2.387 -0.516 1.00 0.00 H new ATOM 0 HE ARG A 8 12.198 2.381 -3.166 1.00 0.00 H new ATOM 0 HH11 ARG A 8 9.610 0.921 -1.256 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.427 1.028 -2.564 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.672 2.525 -4.833 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.027 1.933 -4.581 1.00 0.00 H new ATOM 110 N ALA A 9 13.577 -3.413 -0.805 1.00 0.00 N ATOM 111 CA ALA A 9 13.134 -4.747 -1.193 1.00 0.00 C ATOM 112 C ALA A 9 12.489 -5.483 -0.021 1.00 0.00 C ATOM 113 O ALA A 9 11.522 -6.225 -0.198 1.00 0.00 O ATOM 114 CB ALA A 9 14.301 -5.555 -1.735 1.00 0.00 C ATOM 0 H ALA A 9 14.589 -3.287 -0.813 1.00 0.00 H new ATOM 0 HA ALA A 9 12.384 -4.633 -1.975 1.00 0.00 H new ATOM 0 HB1 ALA A 9 13.954 -6.548 -2.020 1.00 0.00 H new ATOM 0 HB2 ALA A 9 14.718 -5.052 -2.607 1.00 0.00 H new ATOM 0 HB3 ALA A 9 15.069 -5.645 -0.967 1.00 0.00 H new ATOM 120 N ALA A 10 13.030 -5.275 1.175 1.00 0.00 N ATOM 121 CA ALA A 10 12.495 -5.903 2.379 1.00 0.00 C ATOM 122 C ALA A 10 11.202 -5.226 2.820 1.00 0.00 C ATOM 123 O ALA A 10 10.437 -5.772 3.615 1.00 0.00 O ATOM 124 CB ALA A 10 13.524 -5.864 3.497 1.00 0.00 C ATOM 0 H ALA A 10 13.839 -4.676 1.337 1.00 0.00 H new ATOM 0 HA ALA A 10 12.269 -6.944 2.148 1.00 0.00 H new ATOM 0 HB1 ALA A 10 13.111 -6.336 4.388 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.421 -6.400 3.185 1.00 0.00 H new ATOM 0 HB3 ALA A 10 13.780 -4.828 3.720 1.00 0.00 H new ATOM 130 N ALA A 11 10.966 -4.029 2.300 1.00 0.00 N ATOM 131 CA ALA A 11 9.755 -3.284 2.613 1.00 0.00 C ATOM 132 C ALA A 11 8.661 -3.577 1.592 1.00 0.00 C ATOM 133 O ALA A 11 7.479 -3.351 1.852 1.00 0.00 O ATOM 134 CB ALA A 11 10.049 -1.792 2.657 1.00 0.00 C ATOM 0 H ALA A 11 11.599 -3.553 1.658 1.00 0.00 H new ATOM 0 HA ALA A 11 9.402 -3.601 3.594 1.00 0.00 H new ATOM 0 HB1 ALA A 11 9.134 -1.248 2.892 1.00 0.00 H new ATOM 0 HB2 ALA A 11 10.798 -1.591 3.423 1.00 0.00 H new ATOM 0 HB3 ALA A 11 10.426 -1.467 1.687 1.00 0.00 H new ATOM 140 N LYS A 12 9.065 -4.087 0.432 1.00 0.00 N ATOM 141 CA LYS A 12 8.128 -4.391 -0.649 1.00 0.00 C ATOM 142 C LYS A 12 7.093 -5.416 -0.201 1.00 0.00 C ATOM 143 O LYS A 12 5.912 -5.306 -0.534 1.00 0.00 O ATOM 144 CB LYS A 12 8.882 -4.903 -1.878 1.00 0.00 C ATOM 145 CG LYS A 12 8.085 -4.808 -3.170 1.00 0.00 C ATOM 146 CD LYS A 12 7.986 -6.154 -3.865 1.00 0.00 C ATOM 147 CE LYS A 12 6.705 -6.276 -4.676 1.00 0.00 C ATOM 148 NZ LYS A 12 5.852 -7.400 -4.209 1.00 0.00 N ATOM 0 H LYS A 12 10.039 -4.300 0.215 1.00 0.00 H new ATOM 0 HA LYS A 12 7.605 -3.472 -0.913 1.00 0.00 H new ATOM 0 HB2 LYS A 12 9.806 -4.335 -1.989 1.00 0.00 H new ATOM 0 HB3 LYS A 12 9.165 -5.942 -1.712 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.084 -4.435 -2.954 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.557 -4.087 -3.837 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.846 -6.289 -4.521 1.00 0.00 H new ATOM 0 HD3 LYS A 12 8.024 -6.951 -3.122 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.144 -5.344 -4.609 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.954 -6.423 -5.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.850 -7.133 -4.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.034 -8.240 -4.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.074 -7.615 -3.216 1.00 0.00 H new ATOM 162 N THR A 13 7.540 -6.397 0.571 1.00 0.00 N ATOM 163 CA THR A 13 6.662 -7.432 1.091 1.00 0.00 C ATOM 164 C THR A 13 5.587 -6.833 1.996 1.00 0.00 C ATOM 165 O THR A 13 4.406 -7.174 1.890 1.00 0.00 O ATOM 166 CB THR A 13 7.475 -8.466 1.884 1.00 0.00 C ATOM 167 OG1 THR A 13 8.861 -8.088 1.889 1.00 0.00 O ATOM 168 CG2 THR A 13 7.318 -9.857 1.288 1.00 0.00 C ATOM 0 H THR A 13 8.515 -6.496 0.852 1.00 0.00 H new ATOM 0 HA THR A 13 6.177 -7.918 0.244 1.00 0.00 H new ATOM 0 HB THR A 13 7.099 -8.491 2.907 1.00 0.00 H new ATOM 0 HG1 THR A 13 8.997 -7.353 2.523 1.00 0.00 H new ATOM 0 HG21 THR A 13 7.904 -10.570 1.868 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.267 -10.146 1.312 1.00 0.00 H new ATOM 0 HG23 THR A 13 7.670 -9.853 0.256 1.00 0.00 H new ATOM 176 N ALA A 14 6.003 -5.925 2.873 1.00 0.00 N ATOM 177 CA ALA A 14 5.085 -5.280 3.802 1.00 0.00 C ATOM 178 C ALA A 14 4.129 -4.350 3.066 1.00 0.00 C ATOM 179 O ALA A 14 2.923 -4.362 3.313 1.00 0.00 O ATOM 180 CB ALA A 14 5.857 -4.518 4.868 1.00 0.00 C ATOM 0 H ALA A 14 6.972 -5.619 2.959 1.00 0.00 H new ATOM 0 HA ALA A 14 4.493 -6.055 4.289 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.156 -4.042 5.554 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.493 -5.209 5.421 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.476 -3.756 4.394 1.00 0.00 H new ATOM 186 N ALA A 15 4.676 -3.563 2.146 1.00 0.00 N ATOM 187 CA ALA A 15 3.879 -2.625 1.368 1.00 0.00 C ATOM 188 C ALA A 15 2.841 -3.355 0.523 1.00 0.00 C ATOM 189 O ALA A 15 1.711 -2.890 0.373 1.00 0.00 O ATOM 190 CB ALA A 15 4.777 -1.774 0.486 1.00 0.00 C ATOM 0 H ALA A 15 5.671 -3.557 1.921 1.00 0.00 H new ATOM 0 HA ALA A 15 3.349 -1.973 2.063 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.167 -1.078 -0.090 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.475 -1.215 1.109 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.334 -2.418 -0.195 1.00 0.00 H new ATOM 196 N ASP A 16 3.231 -4.508 -0.010 1.00 0.00 N ATOM 197 CA ASP A 16 2.338 -5.326 -0.824 1.00 0.00 C ATOM 198 C ASP A 16 1.119 -5.753 -0.019 1.00 0.00 C ATOM 199 O ASP A 16 -0.020 -5.558 -0.449 1.00 0.00 O ATOM 200 CB ASP A 16 3.068 -6.567 -1.342 1.00 0.00 C ATOM 201 CG ASP A 16 2.644 -6.944 -2.747 1.00 0.00 C ATOM 202 OD1 ASP A 16 1.609 -7.628 -2.906 1.00 0.00 O ATOM 203 OD2 ASP A 16 3.349 -6.560 -3.705 1.00 0.00 O ATOM 0 H ASP A 16 4.166 -4.899 0.108 1.00 0.00 H new ATOM 0 HA ASP A 16 2.011 -4.724 -1.672 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.143 -6.386 -1.326 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.876 -7.404 -0.671 1.00 0.00 H new ATOM 208 N ALA A 17 1.370 -6.318 1.159 1.00 0.00 N ATOM 209 CA ALA A 17 0.298 -6.778 2.034 1.00 0.00 C ATOM 210 C ALA A 17 -0.547 -5.607 2.525 1.00 0.00 C ATOM 211 O ALA A 17 -1.772 -5.707 2.624 1.00 0.00 O ATOM 212 CB ALA A 17 0.876 -7.548 3.212 1.00 0.00 C ATOM 0 H ALA A 17 2.309 -6.468 1.529 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.349 -7.443 1.462 1.00 0.00 H new ATOM 0 HB1 ALA A 17 0.066 -7.886 3.858 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.432 -8.411 2.845 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.545 -6.899 3.778 1.00 0.00 H new ATOM 218 N LEU A 18 0.116 -4.494 2.819 1.00 0.00 N ATOM 219 CA LEU A 18 -0.565 -3.294 3.286 1.00 0.00 C ATOM 220 C LEU A 18 -1.531 -2.770 2.228 1.00 0.00 C ATOM 221 O LEU A 18 -2.687 -2.471 2.525 1.00 0.00 O ATOM 222 CB LEU A 18 0.451 -2.210 3.648 1.00 0.00 C ATOM 223 CG LEU A 18 -0.102 -1.059 4.490 1.00 0.00 C ATOM 224 CD1 LEU A 18 -0.115 -1.438 5.964 1.00 0.00 C ATOM 225 CD2 LEU A 18 0.717 0.202 4.269 1.00 0.00 C ATOM 0 H LEU A 18 1.129 -4.399 2.741 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.136 -3.556 4.177 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.276 -2.673 4.190 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.865 -1.800 2.727 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.127 -0.862 4.177 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.511 -0.608 6.550 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.744 -2.317 6.108 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.901 -1.661 6.291 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.310 1.011 4.875 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.752 0.018 4.556 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.677 0.482 3.216 1.00 0.00 H new ATOM 237 N ALA A 19 -1.053 -2.676 0.992 1.00 0.00 N ATOM 238 CA ALA A 19 -1.873 -2.185 -0.107 1.00 0.00 C ATOM 239 C ALA A 19 -3.006 -3.159 -0.421 1.00 0.00 C ATOM 240 O ALA A 19 -4.086 -2.749 -0.841 1.00 0.00 O ATOM 241 CB ALA A 19 -1.024 -1.943 -1.345 1.00 0.00 C ATOM 0 H ALA A 19 -0.102 -2.933 0.727 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.314 -1.237 0.201 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.656 -1.577 -2.154 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.256 -1.202 -1.121 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.550 -2.876 -1.649 1.00 0.00 H new ATOM 247 N ALA A 20 -2.755 -4.447 -0.211 1.00 0.00 N ATOM 248 CA ALA A 20 -3.769 -5.469 -0.428 1.00 0.00 C ATOM 249 C ALA A 20 -4.939 -5.281 0.532 1.00 0.00 C ATOM 250 O ALA A 20 -6.099 -5.284 0.117 1.00 0.00 O ATOM 251 CB ALA A 20 -3.166 -6.859 -0.272 1.00 0.00 C ATOM 0 H ALA A 20 -1.856 -4.807 0.110 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.145 -5.368 -1.446 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.938 -7.611 -0.437 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.367 -6.993 -1.001 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.762 -6.969 0.734 1.00 0.00 H new ATOM 257 N ALA A 21 -4.629 -5.098 1.814 1.00 0.00 N ATOM 258 CA ALA A 21 -5.655 -4.869 2.829 1.00 0.00 C ATOM 259 C ALA A 21 -6.299 -3.500 2.642 1.00 0.00 C ATOM 260 O ALA A 21 -7.477 -3.299 2.955 1.00 0.00 O ATOM 261 CB ALA A 21 -5.053 -4.987 4.221 1.00 0.00 C ATOM 0 H ALA A 21 -3.675 -5.104 2.175 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.428 -5.629 2.717 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.828 -4.814 4.968 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.637 -5.986 4.354 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.263 -4.246 4.340 1.00 0.00 H new ATOM 267 N LYS A 22 -5.514 -2.556 2.138 1.00 0.00 N ATOM 268 CA LYS A 22 -6.005 -1.219 1.834 1.00 0.00 C ATOM 269 C LYS A 22 -7.045 -1.274 0.723 1.00 0.00 C ATOM 270 O LYS A 22 -8.045 -0.558 0.761 1.00 0.00 O ATOM 271 CB LYS A 22 -4.849 -0.308 1.411 1.00 0.00 C ATOM 272 CG LYS A 22 -4.791 1.006 2.170 1.00 0.00 C ATOM 273 CD LYS A 22 -3.688 1.900 1.632 1.00 0.00 C ATOM 274 CE LYS A 22 -2.406 1.745 2.431 1.00 0.00 C ATOM 275 NZ LYS A 22 -2.095 2.963 3.222 1.00 0.00 N ATOM 0 H LYS A 22 -4.525 -2.695 1.930 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.467 -0.813 2.734 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.909 -0.841 1.554 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.937 -0.097 0.345 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.750 1.518 2.090 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.621 0.811 3.229 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.498 1.656 0.587 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.014 2.940 1.663 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.497 0.890 3.101 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.579 1.532 1.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.213 2.816 3.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.983 3.774 2.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.872 3.153 3.887 1.00 0.00 H new ATOM 289 N LYS A 23 -6.806 -2.143 -0.250 1.00 0.00 N ATOM 290 CA LYS A 23 -7.702 -2.300 -1.387 1.00 0.00 C ATOM 291 C LYS A 23 -9.110 -2.669 -0.928 1.00 0.00 C ATOM 292 O LYS A 23 -10.092 -2.107 -1.404 1.00 0.00 O ATOM 293 CB LYS A 23 -7.159 -3.372 -2.331 1.00 0.00 C ATOM 294 CG LYS A 23 -7.946 -3.512 -3.622 1.00 0.00 C ATOM 295 CD LYS A 23 -8.677 -4.844 -3.689 1.00 0.00 C ATOM 296 CE LYS A 23 -9.494 -4.964 -4.964 1.00 0.00 C ATOM 297 NZ LYS A 23 -8.688 -5.494 -6.095 1.00 0.00 N ATOM 0 H LYS A 23 -5.991 -2.755 -0.274 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.757 -1.348 -1.915 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.122 -3.138 -2.573 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.157 -4.331 -1.813 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.665 -2.697 -3.701 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -7.270 -3.424 -4.473 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.956 -5.660 -3.639 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.333 -4.945 -2.824 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.346 -5.620 -4.788 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.894 -3.986 -5.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.284 -5.560 -6.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.889 -4.855 -6.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -8.327 -6.438 -5.851 1.00 0.00 H new ATOM 311 N THR A 24 -9.202 -3.604 0.015 1.00 0.00 N ATOM 312 CA THR A 24 -10.491 -4.040 0.535 1.00 0.00 C ATOM 313 C THR A 24 -11.202 -2.901 1.262 1.00 0.00 C ATOM 314 O THR A 24 -12.426 -2.765 1.186 1.00 0.00 O ATOM 315 CB THR A 24 -10.324 -5.240 1.487 1.00 0.00 C ATOM 316 OG1 THR A 24 -8.940 -5.621 1.542 1.00 0.00 O ATOM 317 CG2 THR A 24 -11.165 -6.420 1.018 1.00 0.00 C ATOM 0 H THR A 24 -8.398 -4.073 0.433 1.00 0.00 H new ATOM 0 HA THR A 24 -11.100 -4.347 -0.315 1.00 0.00 H new ATOM 0 HB THR A 24 -10.663 -4.948 2.481 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.443 -4.970 2.079 1.00 0.00 H new ATOM 0 HG21 THR A 24 -11.033 -7.257 1.704 1.00 0.00 H new ATOM 0 HG22 THR A 24 -12.216 -6.132 0.996 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.849 -6.717 0.018 1.00 0.00 H new ATOM 325 N ALA A 25 -10.428 -2.075 1.951 1.00 0.00 N ATOM 326 CA ALA A 25 -10.980 -0.936 2.673 1.00 0.00 C ATOM 327 C ALA A 25 -11.449 0.139 1.698 1.00 0.00 C ATOM 328 O ALA A 25 -12.532 0.702 1.854 1.00 0.00 O ATOM 329 CB ALA A 25 -9.950 -0.368 3.638 1.00 0.00 C ATOM 0 H ALA A 25 -9.415 -2.172 2.026 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.841 -1.277 3.249 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -10.379 0.482 4.169 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.661 -1.136 4.356 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -9.071 -0.042 3.082 1.00 0.00 H new ATOM 335 N ALA A 26 -10.636 0.403 0.683 1.00 0.00 N ATOM 336 CA ALA A 26 -10.968 1.391 -0.337 1.00 0.00 C ATOM 337 C ALA A 26 -12.180 0.948 -1.149 1.00 0.00 C ATOM 338 O ALA A 26 -13.002 1.768 -1.562 1.00 0.00 O ATOM 339 CB ALA A 26 -9.775 1.622 -1.250 1.00 0.00 C ATOM 0 H ALA A 26 -9.736 -0.056 0.543 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.218 2.328 0.161 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.034 2.361 -2.008 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.932 1.985 -0.662 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.502 0.685 -1.736 1.00 0.00 H new ATOM 345 N ASP A 27 -12.280 -0.357 -1.373 1.00 0.00 N ATOM 346 CA ASP A 27 -13.414 -0.936 -2.086 1.00 0.00 C ATOM 347 C ASP A 27 -14.699 -0.742 -1.292 1.00 0.00 C ATOM 348 O ASP A 27 -15.752 -0.424 -1.852 1.00 0.00 O ATOM 349 CB ASP A 27 -13.177 -2.424 -2.338 1.00 0.00 C ATOM 350 CG ASP A 27 -14.194 -3.019 -3.287 1.00 0.00 C ATOM 351 OD1 ASP A 27 -14.065 -2.803 -4.509 1.00 0.00 O ATOM 352 OD2 ASP A 27 -15.121 -3.714 -2.814 1.00 0.00 O ATOM 0 H ASP A 27 -11.585 -1.039 -1.069 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.514 -0.426 -3.044 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.177 -2.565 -2.747 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -13.212 -2.960 -1.390 1.00 0.00 H new ATOM 357 N ALA A 28 -14.604 -0.925 0.019 1.00 0.00 N ATOM 358 CA ALA A 28 -15.738 -0.710 0.907 1.00 0.00 C ATOM 359 C ALA A 28 -16.105 0.768 0.958 1.00 0.00 C ATOM 360 O ALA A 28 -17.283 1.126 0.951 1.00 0.00 O ATOM 361 CB ALA A 28 -15.430 -1.235 2.301 1.00 0.00 C ATOM 0 H ALA A 28 -13.750 -1.223 0.491 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.593 -1.261 0.514 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.288 -1.066 2.951 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.219 -2.303 2.249 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.562 -0.713 2.703 1.00 0.00 H new ATOM 367 N ALA A 29 -15.086 1.623 0.984 1.00 0.00 N ATOM 368 CA ALA A 29 -15.284 3.068 1.001 1.00 0.00 C ATOM 369 C ALA A 29 -15.918 3.548 -0.301 1.00 0.00 C ATOM 370 O ALA A 29 -16.596 4.570 -0.327 1.00 0.00 O ATOM 371 CB ALA A 29 -13.960 3.782 1.239 1.00 0.00 C ATOM 0 H ALA A 29 -14.107 1.336 0.994 1.00 0.00 H new ATOM 0 HA ALA A 29 -15.964 3.307 1.819 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -14.124 4.859 1.249 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -13.545 3.469 2.197 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -13.262 3.529 0.441 1.00 0.00 H new ATOM 377 N ALA A 30 -15.691 2.804 -1.379 1.00 0.00 N ATOM 378 CA ALA A 30 -16.294 3.122 -2.666 1.00 0.00 C ATOM 379 C ALA A 30 -17.799 2.898 -2.616 1.00 0.00 C ATOM 380 O ALA A 30 -18.573 3.654 -3.203 1.00 0.00 O ATOM 381 CB ALA A 30 -15.669 2.281 -3.769 1.00 0.00 C ATOM 0 H ALA A 30 -15.094 1.977 -1.386 1.00 0.00 H new ATOM 0 HA ALA A 30 -16.107 4.173 -2.885 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -16.131 2.531 -4.724 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -14.599 2.484 -3.819 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -15.828 1.224 -3.555 1.00 0.00 H new ATOM 387 N ALA A 31 -18.203 1.854 -1.907 1.00 0.00 N ATOM 388 CA ALA A 31 -19.614 1.548 -1.731 1.00 0.00 C ATOM 389 C ALA A 31 -20.246 2.507 -0.729 1.00 0.00 C ATOM 390 O ALA A 31 -21.260 3.148 -1.017 1.00 0.00 O ATOM 391 CB ALA A 31 -19.792 0.108 -1.277 1.00 0.00 C ATOM 0 H ALA A 31 -17.570 1.203 -1.443 1.00 0.00 H new ATOM 0 HA ALA A 31 -20.117 1.672 -2.690 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -20.853 -0.105 -1.150 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -19.374 -0.564 -2.027 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -19.276 -0.041 -0.328 1.00 0.00 H new ATOM 397 N ALA A 32 -19.623 2.620 0.437 1.00 0.00 N ATOM 398 CA ALA A 32 -20.102 3.507 1.488 1.00 0.00 C ATOM 399 C ALA A 32 -19.538 4.910 1.306 1.00 0.00 C ATOM 400 O ALA A 32 -19.024 5.518 2.242 1.00 0.00 O ATOM 401 CB ALA A 32 -19.728 2.954 2.855 1.00 0.00 C ATOM 0 H ALA A 32 -18.778 2.103 0.679 1.00 0.00 H new ATOM 0 HA ALA A 32 -21.188 3.566 1.422 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -20.092 3.627 3.632 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -20.180 1.971 2.986 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -18.644 2.868 2.928 1.00 0.00 H new ATOM 407 N ALA A 33 -19.654 5.422 0.090 1.00 0.00 N ATOM 408 CA ALA A 33 -19.122 6.736 -0.250 1.00 0.00 C ATOM 409 C ALA A 33 -20.066 7.851 0.194 1.00 0.00 C ATOM 410 O ALA A 33 -19.899 9.014 -0.188 1.00 0.00 O ATOM 411 CB ALA A 33 -18.866 6.820 -1.746 1.00 0.00 C ATOM 0 H ALA A 33 -20.115 4.944 -0.684 1.00 0.00 H new ATOM 0 HA ALA A 33 -18.180 6.870 0.282 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -18.469 7.805 -1.992 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -18.145 6.055 -2.035 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -19.800 6.661 -2.285 1.00 0.00 H new ATOM 417 N ALA A 34 -21.047 7.487 1.008 1.00 0.00 N ATOM 418 CA ALA A 34 -22.020 8.432 1.522 1.00 0.00 C ATOM 419 C ALA A 34 -22.088 8.332 3.041 1.00 0.00 C ATOM 420 O ALA A 34 -23.162 8.176 3.627 1.00 0.00 O ATOM 421 CB ALA A 34 -23.383 8.170 0.897 1.00 0.00 C ATOM 0 H ALA A 34 -21.188 6.529 1.328 1.00 0.00 H new ATOM 0 HA ALA A 34 -21.714 9.444 1.258 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -24.107 8.885 1.289 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -23.314 8.280 -0.185 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -23.706 7.157 1.139 1.00 0.00 H new ATOM 427 N ALA A 35 -20.929 8.410 3.676 1.00 0.00 N ATOM 428 CA ALA A 35 -20.840 8.296 5.121 1.00 0.00 C ATOM 429 C ALA A 35 -19.693 9.147 5.644 1.00 0.00 C ATOM 430 O ALA A 35 -19.413 9.098 6.857 1.00 0.00 O ATOM 431 CB ALA A 35 -20.657 6.843 5.528 1.00 0.00 C ATOM 432 OXT ALA A 35 -19.067 9.857 4.832 1.00 0.00 O ATOM 0 H ALA A 35 -20.033 8.553 3.209 1.00 0.00 H new ATOM 0 HA ALA A 35 -21.770 8.659 5.559 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -20.592 6.775 6.614 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -21.507 6.257 5.178 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -19.741 6.454 5.085 1.00 0.00 H new TER 438 ALA A 35