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 X(o=0,f=-0.21) USER MOD Single : A 12 LYS NZ :NH3+ -133:sc= 1.25 (180deg=-0.609) USER MOD Single : A 13 THR OG1 : rot 93:sc= 0.477 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 180:sc= 0.0543 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 26.648 1.759 1.555 1.00 0.00 N ATOM 2 CA GLY A 1 25.536 1.504 2.499 1.00 0.00 C ATOM 3 C GLY A 1 24.272 1.065 1.798 1.00 0.00 C ATOM 4 O GLY A 1 23.671 1.833 1.047 1.00 0.00 O ATOM 0 H1 GLY A 1 27.492 2.057 2.085 1.00 0.00 H new ATOM 0 H2 GLY A 1 26.861 0.889 1.026 1.00 0.00 H new ATOM 0 H3 GLY A 1 26.374 2.510 0.890 1.00 0.00 H new ATOM 0 HA2 GLY A 1 25.838 0.737 3.212 1.00 0.00 H new ATOM 0 HA3 GLY A 1 25.335 2.409 3.071 1.00 0.00 H new ATOM 10 N SER A 2 23.868 -0.169 2.040 1.00 0.00 N ATOM 11 CA SER A 2 22.642 -0.698 1.472 1.00 0.00 C ATOM 12 C SER A 2 21.995 -1.653 2.462 1.00 0.00 C ATOM 13 O SER A 2 22.678 -2.234 3.310 1.00 0.00 O ATOM 14 CB SER A 2 22.931 -1.415 0.147 1.00 0.00 C ATOM 15 OG SER A 2 24.194 -2.058 0.178 1.00 0.00 O ATOM 0 H SER A 2 24.376 -0.828 2.631 1.00 0.00 H new ATOM 0 HA SER A 2 21.957 0.126 1.270 1.00 0.00 H new ATOM 0 HB2 SER A 2 22.150 -2.150 -0.050 1.00 0.00 H new ATOM 0 HB3 SER A 2 22.906 -0.696 -0.672 1.00 0.00 H new ATOM 0 HG SER A 2 24.353 -2.509 -0.678 1.00 0.00 H new ATOM 21 N MET A 3 20.688 -1.815 2.364 1.00 0.00 N ATOM 22 CA MET A 3 19.967 -2.691 3.263 1.00 0.00 C ATOM 23 C MET A 3 20.205 -4.144 2.880 1.00 0.00 C ATOM 24 O MET A 3 20.539 -4.451 1.734 1.00 0.00 O ATOM 25 CB MET A 3 18.470 -2.373 3.241 1.00 0.00 C ATOM 26 CG MET A 3 17.889 -2.095 4.618 1.00 0.00 C ATOM 27 SD MET A 3 18.222 -3.424 5.793 1.00 0.00 S ATOM 28 CE MET A 3 18.269 -2.506 7.331 1.00 0.00 C ATOM 0 H MET A 3 20.105 -1.349 1.669 1.00 0.00 H new ATOM 0 HA MET A 3 20.336 -2.529 4.276 1.00 0.00 H new ATOM 0 HB2 MET A 3 18.300 -1.507 2.602 1.00 0.00 H new ATOM 0 HB3 MET A 3 17.935 -3.210 2.792 1.00 0.00 H new ATOM 0 HG2 MET A 3 18.304 -1.163 5.002 1.00 0.00 H new ATOM 0 HG3 MET A 3 16.812 -1.953 4.532 1.00 0.00 H new ATOM 0 HE1 MET A 3 18.466 -3.190 8.157 1.00 0.00 H new ATOM 0 HE2 MET A 3 19.059 -1.757 7.283 1.00 0.00 H new ATOM 0 HE3 MET A 3 17.310 -2.013 7.490 1.00 0.00 H new ATOM 38 N ASN A 4 20.041 -5.029 3.841 1.00 0.00 N ATOM 39 CA ASN A 4 20.247 -6.450 3.608 1.00 0.00 C ATOM 40 C ASN A 4 19.030 -7.044 2.919 1.00 0.00 C ATOM 41 O ASN A 4 17.908 -6.573 3.113 1.00 0.00 O ATOM 42 CB ASN A 4 20.523 -7.180 4.925 1.00 0.00 C ATOM 43 CG ASN A 4 21.815 -6.728 5.579 1.00 0.00 C ATOM 44 OD1 ASN A 4 22.855 -6.615 4.927 1.00 0.00 O ATOM 45 ND2 ASN A 4 21.759 -6.476 6.876 1.00 0.00 N ATOM 0 H ASN A 4 19.765 -4.792 4.794 1.00 0.00 H new ATOM 0 HA ASN A 4 21.116 -6.574 2.962 1.00 0.00 H new ATOM 0 HB2 ASN A 4 19.693 -7.011 5.611 1.00 0.00 H new ATOM 0 HB3 ASN A 4 20.569 -8.253 4.739 1.00 0.00 H new ATOM 0 HD21 ASN A 4 22.597 -6.176 7.374 1.00 0.00 H new ATOM 0 HD22 ASN A 4 20.878 -6.582 7.379 1.00 0.00 H new ATOM 52 N ALA A 5 19.258 -8.074 2.116 1.00 0.00 N ATOM 53 CA ALA A 5 18.194 -8.697 1.333 1.00 0.00 C ATOM 54 C ALA A 5 17.050 -9.208 2.219 1.00 0.00 C ATOM 55 O ALA A 5 15.892 -8.866 1.971 1.00 0.00 O ATOM 56 CB ALA A 5 18.750 -9.815 0.460 1.00 0.00 C ATOM 0 H ALA A 5 20.176 -8.500 1.988 1.00 0.00 H new ATOM 0 HA ALA A 5 17.776 -7.928 0.684 1.00 0.00 H new ATOM 0 HB1 ALA A 5 17.940 -10.265 -0.114 1.00 0.00 H new ATOM 0 HB2 ALA A 5 19.496 -9.407 -0.222 1.00 0.00 H new ATOM 0 HB3 ALA A 5 19.212 -10.574 1.091 1.00 0.00 H new ATOM 62 N PRO A 6 17.338 -10.020 3.265 1.00 0.00 N ATOM 63 CA PRO A 6 16.306 -10.504 4.190 1.00 0.00 C ATOM 64 C PRO A 6 15.520 -9.360 4.829 1.00 0.00 C ATOM 65 O PRO A 6 14.288 -9.387 4.881 1.00 0.00 O ATOM 66 CB PRO A 6 17.090 -11.270 5.264 1.00 0.00 C ATOM 67 CG PRO A 6 18.513 -10.868 5.083 1.00 0.00 C ATOM 68 CD PRO A 6 18.666 -10.554 3.626 1.00 0.00 C ATOM 0 HA PRO A 6 15.566 -11.116 3.674 1.00 0.00 H new ATOM 0 HB2 PRO A 6 16.735 -11.018 6.263 1.00 0.00 H new ATOM 0 HB3 PRO A 6 16.968 -12.347 5.145 1.00 0.00 H new ATOM 0 HG2 PRO A 6 18.756 -10.001 5.697 1.00 0.00 H new ATOM 0 HG3 PRO A 6 19.187 -11.670 5.383 1.00 0.00 H new ATOM 0 HD2 PRO A 6 19.457 -9.824 3.450 1.00 0.00 H new ATOM 0 HD3 PRO A 6 18.917 -11.442 3.045 1.00 0.00 H new ATOM 76 N ALA A 7 16.239 -8.344 5.290 1.00 0.00 N ATOM 77 CA ALA A 7 15.623 -7.211 5.964 1.00 0.00 C ATOM 78 C ALA A 7 14.769 -6.394 5.000 1.00 0.00 C ATOM 79 O ALA A 7 13.766 -5.798 5.395 1.00 0.00 O ATOM 80 CB ALA A 7 16.686 -6.339 6.606 1.00 0.00 C ATOM 0 H ALA A 7 17.254 -8.283 5.208 1.00 0.00 H new ATOM 0 HA ALA A 7 14.968 -7.596 6.745 1.00 0.00 H new ATOM 0 HB1 ALA A 7 16.211 -5.495 7.107 1.00 0.00 H new ATOM 0 HB2 ALA A 7 17.246 -6.925 7.335 1.00 0.00 H new ATOM 0 HB3 ALA A 7 17.366 -5.969 5.838 1.00 0.00 H new ATOM 86 N ARG A 8 15.169 -6.365 3.738 1.00 0.00 N ATOM 87 CA ARG A 8 14.398 -5.672 2.718 1.00 0.00 C ATOM 88 C ARG A 8 13.120 -6.442 2.406 1.00 0.00 C ATOM 89 O ARG A 8 12.064 -5.849 2.186 1.00 0.00 O ATOM 90 CB ARG A 8 15.224 -5.482 1.445 1.00 0.00 C ATOM 91 CG ARG A 8 15.930 -4.136 1.374 1.00 0.00 C ATOM 92 CD ARG A 8 15.069 -3.083 0.691 1.00 0.00 C ATOM 93 NE ARG A 8 13.895 -2.724 1.486 1.00 0.00 N ATOM 94 CZ ARG A 8 12.726 -2.350 0.963 1.00 0.00 C ATOM 95 NH1 ARG A 8 12.597 -2.201 -0.350 1.00 0.00 N ATOM 96 NH2 ARG A 8 11.690 -2.105 1.753 1.00 0.00 N ATOM 0 H ARG A 8 16.020 -6.812 3.397 1.00 0.00 H new ATOM 0 HA ARG A 8 14.132 -4.688 3.103 1.00 0.00 H new ATOM 0 HB2 ARG A 8 15.967 -6.277 1.382 1.00 0.00 H new ATOM 0 HB3 ARG A 8 14.571 -5.587 0.579 1.00 0.00 H new ATOM 0 HG2 ARG A 8 16.181 -3.803 2.381 1.00 0.00 H new ATOM 0 HG3 ARG A 8 16.869 -4.246 0.831 1.00 0.00 H new ATOM 0 HD2 ARG A 8 15.668 -2.191 0.508 1.00 0.00 H new ATOM 0 HD3 ARG A 8 14.746 -3.456 -0.281 1.00 0.00 H new ATOM 0 HE ARG A 8 13.975 -2.762 2.502 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.394 -2.373 -0.963 1.00 0.00 H new ATOM 0 HH12 ARG A 8 11.701 -1.915 -0.745 1.00 0.00 H new ATOM 0 HH21 ARG A 8 11.785 -2.202 2.764 1.00 0.00 H new ATOM 0 HH22 ARG A 8 10.798 -1.819 1.350 1.00 0.00 H new ATOM 110 N ALA A 9 13.222 -7.766 2.411 1.00 0.00 N ATOM 111 CA ALA A 9 12.075 -8.626 2.153 1.00 0.00 C ATOM 112 C ALA A 9 11.082 -8.568 3.306 1.00 0.00 C ATOM 113 O ALA A 9 9.872 -8.648 3.098 1.00 0.00 O ATOM 114 CB ALA A 9 12.530 -10.060 1.917 1.00 0.00 C ATOM 0 H ALA A 9 14.091 -8.268 2.592 1.00 0.00 H new ATOM 0 HA ALA A 9 11.575 -8.265 1.255 1.00 0.00 H new ATOM 0 HB1 ALA A 9 11.662 -10.690 1.726 1.00 0.00 H new ATOM 0 HB2 ALA A 9 13.199 -10.093 1.057 1.00 0.00 H new ATOM 0 HB3 ALA A 9 13.056 -10.425 2.799 1.00 0.00 H new ATOM 120 N ALA A 10 11.603 -8.425 4.523 1.00 0.00 N ATOM 121 CA ALA A 10 10.767 -8.338 5.714 1.00 0.00 C ATOM 122 C ALA A 10 10.067 -6.986 5.802 1.00 0.00 C ATOM 123 O ALA A 10 9.064 -6.837 6.503 1.00 0.00 O ATOM 124 CB ALA A 10 11.599 -8.582 6.963 1.00 0.00 C ATOM 0 H ALA A 10 12.604 -8.367 4.708 1.00 0.00 H new ATOM 0 HA ALA A 10 10.001 -9.110 5.642 1.00 0.00 H new ATOM 0 HB1 ALA A 10 10.961 -8.514 7.844 1.00 0.00 H new ATOM 0 HB2 ALA A 10 12.046 -9.575 6.914 1.00 0.00 H new ATOM 0 HB3 ALA A 10 12.388 -7.832 7.027 1.00 0.00 H new ATOM 130 N ALA A 11 10.610 -6.001 5.095 1.00 0.00 N ATOM 131 CA ALA A 11 10.021 -4.669 5.063 1.00 0.00 C ATOM 132 C ALA A 11 9.055 -4.535 3.893 1.00 0.00 C ATOM 133 O ALA A 11 8.111 -3.747 3.947 1.00 0.00 O ATOM 134 CB ALA A 11 11.104 -3.603 4.980 1.00 0.00 C ATOM 0 H ALA A 11 11.458 -6.101 4.536 1.00 0.00 H new ATOM 0 HA ALA A 11 9.464 -4.523 5.989 1.00 0.00 H new ATOM 0 HB1 ALA A 11 10.642 -2.616 4.957 1.00 0.00 H new ATOM 0 HB2 ALA A 11 11.756 -3.678 5.850 1.00 0.00 H new ATOM 0 HB3 ALA A 11 11.691 -3.750 4.073 1.00 0.00 H new ATOM 140 N LYS A 12 9.297 -5.314 2.844 1.00 0.00 N ATOM 141 CA LYS A 12 8.448 -5.298 1.656 1.00 0.00 C ATOM 142 C LYS A 12 7.010 -5.638 2.018 1.00 0.00 C ATOM 143 O LYS A 12 6.073 -5.090 1.439 1.00 0.00 O ATOM 144 CB LYS A 12 8.973 -6.291 0.613 1.00 0.00 C ATOM 145 CG LYS A 12 8.236 -6.237 -0.721 1.00 0.00 C ATOM 146 CD LYS A 12 7.515 -7.544 -1.023 1.00 0.00 C ATOM 147 CE LYS A 12 7.567 -7.884 -2.505 1.00 0.00 C ATOM 148 NZ LYS A 12 6.216 -8.177 -3.061 1.00 0.00 N ATOM 0 H LYS A 12 10.078 -5.968 2.792 1.00 0.00 H new ATOM 0 HA LYS A 12 8.472 -4.293 1.234 1.00 0.00 H new ATOM 0 HB2 LYS A 12 10.031 -6.095 0.440 1.00 0.00 H new ATOM 0 HB3 LYS A 12 8.898 -7.300 1.017 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.515 -5.420 -0.705 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.946 -6.021 -1.520 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.968 -8.351 -0.448 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.476 -7.469 -0.703 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.011 -7.052 -3.052 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.216 -8.747 -2.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.256 -9.047 -3.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.540 -8.304 -2.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.908 -7.385 -3.660 1.00 0.00 H new ATOM 162 N THR A 13 6.849 -6.519 2.996 1.00 0.00 N ATOM 163 CA THR A 13 5.539 -6.993 3.420 1.00 0.00 C ATOM 164 C THR A 13 4.601 -5.848 3.806 1.00 0.00 C ATOM 165 O THR A 13 3.381 -5.985 3.716 1.00 0.00 O ATOM 166 CB THR A 13 5.681 -7.954 4.607 1.00 0.00 C ATOM 167 OG1 THR A 13 7.061 -8.318 4.765 1.00 0.00 O ATOM 168 CG2 THR A 13 4.838 -9.203 4.399 1.00 0.00 C ATOM 0 H THR A 13 7.625 -6.926 3.519 1.00 0.00 H new ATOM 0 HA THR A 13 5.100 -7.512 2.568 1.00 0.00 H new ATOM 0 HB THR A 13 5.328 -7.450 5.507 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.490 -7.706 5.398 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.956 -9.868 5.254 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.790 -8.922 4.300 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.164 -9.715 3.493 1.00 0.00 H new ATOM 176 N ALA A 14 5.168 -4.721 4.229 1.00 0.00 N ATOM 177 CA ALA A 14 4.372 -3.558 4.600 1.00 0.00 C ATOM 178 C ALA A 14 3.609 -3.021 3.393 1.00 0.00 C ATOM 179 O ALA A 14 2.381 -2.926 3.411 1.00 0.00 O ATOM 180 CB ALA A 14 5.260 -2.473 5.195 1.00 0.00 C ATOM 0 H ALA A 14 6.175 -4.590 4.323 1.00 0.00 H new ATOM 0 HA ALA A 14 3.648 -3.865 5.354 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.650 -1.612 5.467 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.760 -2.858 6.084 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.007 -2.171 4.461 1.00 0.00 H new ATOM 186 N ALA A 15 4.340 -2.701 2.334 1.00 0.00 N ATOM 187 CA ALA A 15 3.733 -2.166 1.123 1.00 0.00 C ATOM 188 C ALA A 15 3.092 -3.281 0.307 1.00 0.00 C ATOM 189 O ALA A 15 2.116 -3.060 -0.412 1.00 0.00 O ATOM 190 CB ALA A 15 4.768 -1.424 0.290 1.00 0.00 C ATOM 0 H ALA A 15 5.354 -2.803 2.289 1.00 0.00 H new ATOM 0 HA ALA A 15 2.954 -1.461 1.413 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.296 -1.031 -0.611 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.181 -0.600 0.872 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.569 -2.108 0.011 1.00 0.00 H new ATOM 196 N ASP A 16 3.652 -4.477 0.428 1.00 0.00 N ATOM 197 CA ASP A 16 3.149 -5.654 -0.274 1.00 0.00 C ATOM 198 C ASP A 16 1.728 -5.987 0.166 1.00 0.00 C ATOM 199 O ASP A 16 0.857 -6.251 -0.664 1.00 0.00 O ATOM 200 CB ASP A 16 4.067 -6.848 -0.012 1.00 0.00 C ATOM 201 CG ASP A 16 3.571 -8.123 -0.658 1.00 0.00 C ATOM 202 OD1 ASP A 16 3.860 -8.337 -1.853 1.00 0.00 O ATOM 203 OD2 ASP A 16 2.918 -8.931 0.032 1.00 0.00 O ATOM 0 H ASP A 16 4.466 -4.660 1.014 1.00 0.00 H new ATOM 0 HA ASP A 16 3.134 -5.435 -1.342 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.065 -6.621 -0.386 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.157 -7.002 1.063 1.00 0.00 H new ATOM 208 N ALA A 17 1.496 -5.967 1.472 1.00 0.00 N ATOM 209 CA ALA A 17 0.171 -6.236 2.010 1.00 0.00 C ATOM 210 C ALA A 17 -0.781 -5.104 1.660 1.00 0.00 C ATOM 211 O ALA A 17 -1.964 -5.332 1.414 1.00 0.00 O ATOM 212 CB ALA A 17 0.230 -6.435 3.515 1.00 0.00 C ATOM 0 H ALA A 17 2.207 -5.768 2.176 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.201 -7.156 1.560 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.772 -6.635 3.895 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.880 -7.279 3.745 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.624 -5.534 3.986 1.00 0.00 H new ATOM 218 N LEU A 18 -0.251 -3.888 1.614 1.00 0.00 N ATOM 219 CA LEU A 18 -1.051 -2.712 1.300 1.00 0.00 C ATOM 220 C LEU A 18 -1.570 -2.766 -0.135 1.00 0.00 C ATOM 221 O LEU A 18 -2.606 -2.180 -0.446 1.00 0.00 O ATOM 222 CB LEU A 18 -0.236 -1.435 1.510 1.00 0.00 C ATOM 223 CG LEU A 18 -0.295 -0.839 2.924 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.137 0.620 2.906 1.00 0.00 C ATOM 225 CD2 LEU A 18 -1.693 -0.972 3.509 1.00 0.00 C ATOM 0 H LEU A 18 0.734 -3.691 1.791 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.906 -2.703 1.976 1.00 0.00 H new ATOM 0 HB2 LEU A 18 0.805 -1.645 1.266 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.584 -0.682 0.802 1.00 0.00 H new ATOM 0 HG LEU A 18 0.394 -1.397 3.557 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.089 1.026 3.916 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.159 0.692 2.534 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.527 1.188 2.255 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.710 -0.543 4.511 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.405 -0.443 2.875 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.967 -2.026 3.561 1.00 0.00 H new ATOM 237 N ALA A 19 -0.850 -3.468 -1.005 1.00 0.00 N ATOM 238 CA ALA A 19 -1.275 -3.642 -2.389 1.00 0.00 C ATOM 239 C ALA A 19 -2.611 -4.378 -2.450 1.00 0.00 C ATOM 240 O ALA A 19 -3.547 -3.931 -3.110 1.00 0.00 O ATOM 241 CB ALA A 19 -0.214 -4.391 -3.179 1.00 0.00 C ATOM 0 H ALA A 19 0.032 -3.926 -0.775 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.406 -2.657 -2.837 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.546 -4.513 -4.210 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.718 -3.826 -3.163 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.052 -5.372 -2.732 1.00 0.00 H new ATOM 247 N ALA A 20 -2.700 -5.496 -1.736 1.00 0.00 N ATOM 248 CA ALA A 20 -3.937 -6.264 -1.672 1.00 0.00 C ATOM 249 C ALA A 20 -4.948 -5.566 -0.771 1.00 0.00 C ATOM 250 O ALA A 20 -6.156 -5.620 -1.007 1.00 0.00 O ATOM 251 CB ALA A 20 -3.665 -7.672 -1.168 1.00 0.00 C ATOM 0 H ALA A 20 -1.930 -5.889 -1.194 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.353 -6.331 -2.677 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.600 -8.231 -1.127 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.972 -8.173 -1.844 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.227 -7.623 -0.171 1.00 0.00 H new ATOM 257 N ALA A 21 -4.433 -4.898 0.257 1.00 0.00 N ATOM 258 CA ALA A 21 -5.262 -4.155 1.197 1.00 0.00 C ATOM 259 C ALA A 21 -6.018 -3.032 0.498 1.00 0.00 C ATOM 260 O ALA A 21 -7.077 -2.619 0.957 1.00 0.00 O ATOM 261 CB ALA A 21 -4.416 -3.598 2.334 1.00 0.00 C ATOM 0 H ALA A 21 -3.434 -4.857 0.460 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.995 -4.846 1.614 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.053 -3.046 3.025 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.932 -4.419 2.863 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.657 -2.929 1.929 1.00 0.00 H new ATOM 267 N LYS A 22 -5.458 -2.535 -0.603 1.00 0.00 N ATOM 268 CA LYS A 22 -6.077 -1.464 -1.381 1.00 0.00 C ATOM 269 C LYS A 22 -7.527 -1.798 -1.738 1.00 0.00 C ATOM 270 O LYS A 22 -8.394 -0.920 -1.740 1.00 0.00 O ATOM 271 CB LYS A 22 -5.277 -1.203 -2.660 1.00 0.00 C ATOM 272 CG LYS A 22 -4.206 -0.133 -2.505 1.00 0.00 C ATOM 273 CD LYS A 22 -4.812 1.259 -2.493 1.00 0.00 C ATOM 274 CE LYS A 22 -4.717 1.893 -1.115 1.00 0.00 C ATOM 275 NZ LYS A 22 -3.667 2.943 -1.055 1.00 0.00 N ATOM 0 H LYS A 22 -4.568 -2.861 -0.979 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.075 -0.566 -0.764 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.806 -2.133 -2.979 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.963 -0.905 -3.453 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.654 -0.299 -1.580 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.489 -0.212 -3.322 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.298 1.887 -3.221 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.857 1.205 -2.799 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.680 2.328 -0.849 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.501 1.122 -0.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.636 3.349 -0.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.743 2.523 -1.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.886 3.692 -1.742 1.00 0.00 H new ATOM 289 N LYS A 23 -7.783 -3.066 -2.027 1.00 0.00 N ATOM 290 CA LYS A 23 -9.130 -3.517 -2.349 1.00 0.00 C ATOM 291 C LYS A 23 -10.031 -3.428 -1.120 1.00 0.00 C ATOM 292 O LYS A 23 -11.144 -2.907 -1.186 1.00 0.00 O ATOM 293 CB LYS A 23 -9.098 -4.954 -2.878 1.00 0.00 C ATOM 294 CG LYS A 23 -8.447 -5.089 -4.246 1.00 0.00 C ATOM 295 CD LYS A 23 -8.900 -6.354 -4.956 1.00 0.00 C ATOM 296 CE LYS A 23 -9.392 -6.054 -6.362 1.00 0.00 C ATOM 297 NZ LYS A 23 -10.468 -6.992 -6.784 1.00 0.00 N ATOM 0 H LYS A 23 -7.076 -3.801 -2.045 1.00 0.00 H new ATOM 0 HA LYS A 23 -9.535 -2.867 -3.125 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -8.561 -5.581 -2.167 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -10.118 -5.334 -2.932 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.695 -4.220 -4.855 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -7.363 -5.101 -4.135 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.074 -7.063 -5.002 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.697 -6.829 -4.384 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.764 -5.031 -6.406 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -8.558 -6.120 -7.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -10.777 -6.755 -7.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.105 -7.967 -6.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.274 -6.911 -6.132 1.00 0.00 H new ATOM 311 N THR A 24 -9.530 -3.927 0.002 1.00 0.00 N ATOM 312 CA THR A 24 -10.255 -3.894 1.264 1.00 0.00 C ATOM 313 C THR A 24 -10.440 -2.457 1.756 1.00 0.00 C ATOM 314 O THR A 24 -11.471 -2.113 2.340 1.00 0.00 O ATOM 315 CB THR A 24 -9.506 -4.718 2.327 1.00 0.00 C ATOM 316 OG1 THR A 24 -8.698 -5.717 1.679 1.00 0.00 O ATOM 317 CG2 THR A 24 -10.478 -5.385 3.288 1.00 0.00 C ATOM 0 H THR A 24 -8.611 -4.365 0.063 1.00 0.00 H new ATOM 0 HA THR A 24 -11.241 -4.329 1.098 1.00 0.00 H new ATOM 0 HB THR A 24 -8.870 -4.044 2.901 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.220 -6.240 2.356 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.921 -5.960 4.028 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.071 -4.623 3.793 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.139 -6.051 2.733 1.00 0.00 H new ATOM 325 N ALA A 25 -9.440 -1.621 1.513 1.00 0.00 N ATOM 326 CA ALA A 25 -9.511 -0.213 1.870 1.00 0.00 C ATOM 327 C ALA A 25 -10.591 0.485 1.055 1.00 0.00 C ATOM 328 O ALA A 25 -11.330 1.322 1.570 1.00 0.00 O ATOM 329 CB ALA A 25 -8.161 0.457 1.653 1.00 0.00 C ATOM 0 H ALA A 25 -8.565 -1.897 1.067 1.00 0.00 H new ATOM 0 HA ALA A 25 -9.769 -0.133 2.926 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.230 1.510 1.924 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.409 -0.030 2.274 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.876 0.370 0.604 1.00 0.00 H new ATOM 335 N ALA A 26 -10.685 0.122 -0.220 1.00 0.00 N ATOM 336 CA ALA A 26 -11.714 0.667 -1.096 1.00 0.00 C ATOM 337 C ALA A 26 -13.096 0.188 -0.664 1.00 0.00 C ATOM 338 O ALA A 26 -14.074 0.922 -0.763 1.00 0.00 O ATOM 339 CB ALA A 26 -11.443 0.278 -2.539 1.00 0.00 C ATOM 0 H ALA A 26 -10.060 -0.548 -0.669 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.689 1.754 -1.020 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -12.221 0.693 -3.180 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.473 0.670 -2.845 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -11.440 -0.808 -2.629 1.00 0.00 H new ATOM 345 N ASP A 27 -13.161 -1.043 -0.175 1.00 0.00 N ATOM 346 CA ASP A 27 -14.416 -1.619 0.299 1.00 0.00 C ATOM 347 C ASP A 27 -14.928 -0.859 1.517 1.00 0.00 C ATOM 348 O ASP A 27 -16.086 -0.438 1.563 1.00 0.00 O ATOM 349 CB ASP A 27 -14.219 -3.093 0.656 1.00 0.00 C ATOM 350 CG ASP A 27 -15.526 -3.829 0.882 1.00 0.00 C ATOM 351 OD1 ASP A 27 -16.561 -3.399 0.336 1.00 0.00 O ATOM 352 OD2 ASP A 27 -15.515 -4.857 1.596 1.00 0.00 O ATOM 0 H ASP A 27 -12.357 -1.666 -0.095 1.00 0.00 H new ATOM 0 HA ASP A 27 -15.153 -1.539 -0.500 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -13.666 -3.584 -0.145 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -13.608 -3.164 1.556 1.00 0.00 H new ATOM 357 N ALA A 28 -14.045 -0.667 2.489 1.00 0.00 N ATOM 358 CA ALA A 28 -14.387 0.052 3.711 1.00 0.00 C ATOM 359 C ALA A 28 -14.723 1.512 3.416 1.00 0.00 C ATOM 360 O ALA A 28 -15.577 2.109 4.073 1.00 0.00 O ATOM 361 CB ALA A 28 -13.244 -0.039 4.711 1.00 0.00 C ATOM 0 H ALA A 28 -13.082 -1.001 2.455 1.00 0.00 H new ATOM 0 HA ALA A 28 -15.272 -0.414 4.143 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -13.511 0.502 5.619 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -13.055 -1.085 4.953 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -12.346 0.401 4.278 1.00 0.00 H new ATOM 367 N ALA A 29 -14.049 2.082 2.425 1.00 0.00 N ATOM 368 CA ALA A 29 -14.290 3.464 2.027 1.00 0.00 C ATOM 369 C ALA A 29 -15.609 3.596 1.272 1.00 0.00 C ATOM 370 O ALA A 29 -16.269 4.633 1.330 1.00 0.00 O ATOM 371 CB ALA A 29 -13.141 3.969 1.171 1.00 0.00 C ATOM 0 H ALA A 29 -13.329 1.607 1.880 1.00 0.00 H new ATOM 0 HA ALA A 29 -14.355 4.072 2.930 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -13.331 5.002 0.879 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -12.213 3.918 1.741 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -13.053 3.350 0.278 1.00 0.00 H new ATOM 377 N ALA A 30 -15.980 2.543 0.555 1.00 0.00 N ATOM 378 CA ALA A 30 -17.222 2.537 -0.206 1.00 0.00 C ATOM 379 C ALA A 30 -18.424 2.405 0.720 1.00 0.00 C ATOM 380 O ALA A 30 -19.385 3.168 0.615 1.00 0.00 O ATOM 381 CB ALA A 30 -17.214 1.413 -1.235 1.00 0.00 C ATOM 0 H ALA A 30 -15.438 1.682 0.485 1.00 0.00 H new ATOM 0 HA ALA A 30 -17.302 3.487 -0.734 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -18.150 1.424 -1.794 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -16.380 1.554 -1.922 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -17.107 0.455 -0.726 1.00 0.00 H new ATOM 387 N ALA A 31 -18.368 1.439 1.627 1.00 0.00 N ATOM 388 CA ALA A 31 -19.458 1.205 2.562 1.00 0.00 C ATOM 389 C ALA A 31 -19.564 2.342 3.575 1.00 0.00 C ATOM 390 O ALA A 31 -20.575 3.044 3.635 1.00 0.00 O ATOM 391 CB ALA A 31 -19.269 -0.127 3.274 1.00 0.00 C ATOM 0 H ALA A 31 -17.577 0.804 1.734 1.00 0.00 H new ATOM 0 HA ALA A 31 -20.389 1.170 1.996 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -20.092 -0.288 3.970 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -19.252 -0.933 2.540 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -18.327 -0.116 3.823 1.00 0.00 H new ATOM 397 N ALA A 32 -18.507 2.535 4.349 1.00 0.00 N ATOM 398 CA ALA A 32 -18.494 3.555 5.384 1.00 0.00 C ATOM 399 C ALA A 32 -17.755 4.799 4.906 1.00 0.00 C ATOM 400 O ALA A 32 -16.678 5.129 5.406 1.00 0.00 O ATOM 401 CB ALA A 32 -17.854 3.009 6.652 1.00 0.00 C ATOM 0 H ALA A 32 -17.644 1.996 4.279 1.00 0.00 H new ATOM 0 HA ALA A 32 -19.524 3.836 5.605 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -17.850 3.783 7.420 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -18.423 2.149 7.006 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -16.829 2.703 6.440 1.00 0.00 H new ATOM 407 N ALA A 33 -18.333 5.480 3.925 1.00 0.00 N ATOM 408 CA ALA A 33 -17.733 6.691 3.381 1.00 0.00 C ATOM 409 C ALA A 33 -17.745 7.818 4.411 1.00 0.00 C ATOM 410 O ALA A 33 -16.697 8.222 4.919 1.00 0.00 O ATOM 411 CB ALA A 33 -18.454 7.119 2.111 1.00 0.00 C ATOM 0 H ALA A 33 -19.216 5.214 3.490 1.00 0.00 H new ATOM 0 HA ALA A 33 -16.694 6.472 3.133 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -17.993 8.025 1.718 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -18.384 6.325 1.368 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -19.503 7.314 2.336 1.00 0.00 H new ATOM 417 N ALA A 34 -18.937 8.302 4.736 1.00 0.00 N ATOM 418 CA ALA A 34 -19.084 9.401 5.682 1.00 0.00 C ATOM 419 C ALA A 34 -19.459 8.885 7.071 1.00 0.00 C ATOM 420 O ALA A 34 -20.343 9.429 7.737 1.00 0.00 O ATOM 421 CB ALA A 34 -20.115 10.402 5.180 1.00 0.00 C ATOM 0 H ALA A 34 -19.817 7.951 4.358 1.00 0.00 H new ATOM 0 HA ALA A 34 -18.123 9.909 5.764 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -20.212 11.216 5.899 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -19.795 10.803 4.219 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -21.078 9.905 5.063 1.00 0.00 H new ATOM 427 N ALA A 35 -18.768 7.845 7.504 1.00 0.00 N ATOM 428 CA ALA A 35 -19.016 7.241 8.802 1.00 0.00 C ATOM 429 C ALA A 35 -17.708 7.080 9.556 1.00 0.00 C ATOM 430 O ALA A 35 -17.741 6.764 10.761 1.00 0.00 O ATOM 431 CB ALA A 35 -19.709 5.897 8.638 1.00 0.00 C ATOM 432 OXT ALA A 35 -16.648 7.291 8.935 1.00 0.00 O ATOM 0 H ALA A 35 -18.023 7.397 6.970 1.00 0.00 H new ATOM 0 HA ALA A 35 -19.672 7.895 9.377 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -19.888 5.458 9.619 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -20.660 6.038 8.125 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -19.076 5.231 8.052 1.00 0.00 H new TER 438 ALA A 35