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+ -126:sc= 0.0753 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.00872 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -2.07! C(o=-2.1!,f=-6.1!) USER MOD Single : A 12 LYS NZ :NH3+ -123:sc= 1.21 (180deg=-0.641) USER MOD Single : A 13 THR OG1 : rot 71:sc= 0.325 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 63:sc= 0.302 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 27.197 -1.566 -1.276 1.00 0.00 N ATOM 2 CA GLY A 1 26.386 -0.365 -0.983 1.00 0.00 C ATOM 3 C GLY A 1 25.665 -0.482 0.338 1.00 0.00 C ATOM 4 O GLY A 1 25.936 -1.393 1.122 1.00 0.00 O ATOM 0 H1 GLY A 1 28.178 -1.283 -1.474 1.00 0.00 H new ATOM 0 H2 GLY A 1 27.180 -2.205 -0.455 1.00 0.00 H new ATOM 0 H3 GLY A 1 26.804 -2.057 -2.105 1.00 0.00 H new ATOM 0 HA2 GLY A 1 27.031 0.514 -0.968 1.00 0.00 H new ATOM 0 HA3 GLY A 1 25.659 -0.214 -1.781 1.00 0.00 H new ATOM 10 N SER A 2 24.748 0.434 0.588 1.00 0.00 N ATOM 11 CA SER A 2 23.962 0.424 1.805 1.00 0.00 C ATOM 12 C SER A 2 22.682 -0.374 1.594 1.00 0.00 C ATOM 13 O SER A 2 22.042 -0.252 0.547 1.00 0.00 O ATOM 14 CB SER A 2 23.630 1.858 2.216 1.00 0.00 C ATOM 15 OG SER A 2 24.433 2.791 1.502 1.00 0.00 O ATOM 0 H SER A 2 24.528 1.203 -0.045 1.00 0.00 H new ATOM 0 HA SER A 2 24.539 -0.048 2.600 1.00 0.00 H new ATOM 0 HB2 SER A 2 22.576 2.060 2.026 1.00 0.00 H new ATOM 0 HB3 SER A 2 23.790 1.980 3.287 1.00 0.00 H new ATOM 0 HG SER A 2 24.202 3.702 1.780 1.00 0.00 H new ATOM 21 N MET A 3 22.345 -1.204 2.581 1.00 0.00 N ATOM 22 CA MET A 3 21.131 -2.025 2.560 1.00 0.00 C ATOM 23 C MET A 3 21.265 -3.196 1.585 1.00 0.00 C ATOM 24 O MET A 3 21.221 -3.014 0.367 1.00 0.00 O ATOM 25 CB MET A 3 19.894 -1.183 2.212 1.00 0.00 C ATOM 26 CG MET A 3 18.726 -1.395 3.156 1.00 0.00 C ATOM 27 SD MET A 3 18.150 0.139 3.904 1.00 0.00 S ATOM 28 CE MET A 3 16.378 -0.022 3.693 1.00 0.00 C ATOM 0 H MET A 3 22.908 -1.327 3.422 1.00 0.00 H new ATOM 0 HA MET A 3 21.000 -2.430 3.564 1.00 0.00 H new ATOM 0 HB2 MET A 3 20.169 -0.128 2.220 1.00 0.00 H new ATOM 0 HB3 MET A 3 19.577 -1.422 1.197 1.00 0.00 H new ATOM 0 HG2 MET A 3 17.904 -1.860 2.612 1.00 0.00 H new ATOM 0 HG3 MET A 3 19.021 -2.090 3.942 1.00 0.00 H new ATOM 0 HE1 MET A 3 15.881 0.855 4.108 1.00 0.00 H new ATOM 0 HE2 MET A 3 16.144 -0.103 2.632 1.00 0.00 H new ATOM 0 HE3 MET A 3 16.030 -0.916 4.211 1.00 0.00 H new ATOM 38 N ASN A 4 21.442 -4.395 2.134 1.00 0.00 N ATOM 39 CA ASN A 4 21.529 -5.618 1.338 1.00 0.00 C ATOM 40 C ASN A 4 20.239 -5.839 0.550 1.00 0.00 C ATOM 41 O ASN A 4 19.159 -5.424 0.981 1.00 0.00 O ATOM 42 CB ASN A 4 21.798 -6.815 2.256 1.00 0.00 C ATOM 43 CG ASN A 4 22.758 -7.824 1.649 1.00 0.00 C ATOM 44 OD1 ASN A 4 22.350 -8.905 1.224 1.00 0.00 O ATOM 45 ND2 ASN A 4 24.040 -7.493 1.616 1.00 0.00 N ATOM 0 H ASN A 4 21.529 -4.547 3.139 1.00 0.00 H new ATOM 0 HA ASN A 4 22.351 -5.517 0.629 1.00 0.00 H new ATOM 0 HB2 ASN A 4 22.206 -6.457 3.201 1.00 0.00 H new ATOM 0 HB3 ASN A 4 20.854 -7.311 2.484 1.00 0.00 H new ATOM 0 HD21 ASN A 4 24.725 -8.143 1.229 1.00 0.00 H new ATOM 0 HD22 ASN A 4 24.343 -6.588 1.977 1.00 0.00 H new ATOM 52 N ALA A 5 20.353 -6.484 -0.604 1.00 0.00 N ATOM 53 CA ALA A 5 19.199 -6.745 -1.462 1.00 0.00 C ATOM 54 C ALA A 5 18.070 -7.480 -0.716 1.00 0.00 C ATOM 55 O ALA A 5 16.927 -7.016 -0.734 1.00 0.00 O ATOM 56 CB ALA A 5 19.618 -7.513 -2.708 1.00 0.00 C ATOM 0 H ALA A 5 21.236 -6.838 -0.971 1.00 0.00 H new ATOM 0 HA ALA A 5 18.800 -5.778 -1.767 1.00 0.00 H new ATOM 0 HB1 ALA A 5 18.744 -7.697 -3.333 1.00 0.00 H new ATOM 0 HB2 ALA A 5 20.348 -6.928 -3.268 1.00 0.00 H new ATOM 0 HB3 ALA A 5 20.062 -8.465 -2.417 1.00 0.00 H new ATOM 62 N PRO A 6 18.352 -8.632 -0.055 1.00 0.00 N ATOM 63 CA PRO A 6 17.339 -9.363 0.724 1.00 0.00 C ATOM 64 C PRO A 6 16.682 -8.496 1.796 1.00 0.00 C ATOM 65 O PRO A 6 15.514 -8.688 2.130 1.00 0.00 O ATOM 66 CB PRO A 6 18.128 -10.500 1.372 1.00 0.00 C ATOM 67 CG PRO A 6 19.295 -10.704 0.475 1.00 0.00 C ATOM 68 CD PRO A 6 19.649 -9.340 -0.043 1.00 0.00 C ATOM 0 HA PRO A 6 16.519 -9.702 0.092 1.00 0.00 H new ATOM 0 HB2 PRO A 6 18.445 -10.238 2.381 1.00 0.00 H new ATOM 0 HB3 PRO A 6 17.526 -11.405 1.452 1.00 0.00 H new ATOM 0 HG2 PRO A 6 20.132 -11.148 1.015 1.00 0.00 H new ATOM 0 HG3 PRO A 6 19.048 -11.382 -0.342 1.00 0.00 H new ATOM 0 HD2 PRO A 6 20.373 -8.841 0.601 1.00 0.00 H new ATOM 0 HD3 PRO A 6 20.089 -9.390 -1.039 1.00 0.00 H new ATOM 76 N ALA A 7 17.434 -7.534 2.328 1.00 0.00 N ATOM 77 CA ALA A 7 16.911 -6.631 3.348 1.00 0.00 C ATOM 78 C ALA A 7 15.808 -5.755 2.767 1.00 0.00 C ATOM 79 O ALA A 7 14.785 -5.518 3.405 1.00 0.00 O ATOM 80 CB ALA A 7 18.027 -5.773 3.927 1.00 0.00 C ATOM 0 H ALA A 7 18.405 -7.361 2.069 1.00 0.00 H new ATOM 0 HA ALA A 7 16.487 -7.230 4.154 1.00 0.00 H new ATOM 0 HB1 ALA A 7 17.617 -5.106 4.686 1.00 0.00 H new ATOM 0 HB2 ALA A 7 18.783 -6.415 4.379 1.00 0.00 H new ATOM 0 HB3 ALA A 7 18.481 -5.182 3.132 1.00 0.00 H new ATOM 86 N ARG A 8 16.018 -5.290 1.542 1.00 0.00 N ATOM 87 CA ARG A 8 15.023 -4.488 0.848 1.00 0.00 C ATOM 88 C ARG A 8 13.864 -5.366 0.394 1.00 0.00 C ATOM 89 O ARG A 8 12.716 -4.929 0.341 1.00 0.00 O ATOM 90 CB ARG A 8 15.650 -3.788 -0.354 1.00 0.00 C ATOM 91 CG ARG A 8 16.674 -2.731 0.025 1.00 0.00 C ATOM 92 CD ARG A 8 17.681 -2.514 -1.091 1.00 0.00 C ATOM 93 NE ARG A 8 18.127 -1.123 -1.170 1.00 0.00 N ATOM 94 CZ ARG A 8 19.196 -0.722 -1.862 1.00 0.00 C ATOM 95 NH1 ARG A 8 19.945 -1.607 -2.509 1.00 0.00 N ATOM 96 NH2 ARG A 8 19.517 0.565 -1.908 1.00 0.00 N ATOM 0 H ARG A 8 16.872 -5.456 1.009 1.00 0.00 H new ATOM 0 HA ARG A 8 14.645 -3.732 1.536 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.128 -4.533 -0.990 1.00 0.00 H new ATOM 0 HB3 ARG A 8 14.861 -3.323 -0.945 1.00 0.00 H new ATOM 0 HG2 ARG A 8 16.166 -1.793 0.247 1.00 0.00 H new ATOM 0 HG3 ARG A 8 17.194 -3.035 0.933 1.00 0.00 H new ATOM 0 HD2 ARG A 8 18.543 -3.162 -0.931 1.00 0.00 H new ATOM 0 HD3 ARG A 8 17.235 -2.805 -2.042 1.00 0.00 H new ATOM 0 HE ARG A 8 17.589 -0.418 -0.666 1.00 0.00 H new ATOM 0 HH11 ARG A 8 19.705 -2.598 -2.479 1.00 0.00 H new ATOM 0 HH12 ARG A 8 20.761 -1.296 -3.036 1.00 0.00 H new ATOM 0 HH21 ARG A 8 18.946 1.251 -1.414 1.00 0.00 H new ATOM 0 HH22 ARG A 8 20.334 0.868 -2.438 1.00 0.00 H new ATOM 110 N ALA A 9 14.181 -6.614 0.071 1.00 0.00 N ATOM 111 CA ALA A 9 13.175 -7.583 -0.345 1.00 0.00 C ATOM 112 C ALA A 9 12.221 -7.898 0.799 1.00 0.00 C ATOM 113 O ALA A 9 11.013 -8.006 0.600 1.00 0.00 O ATOM 114 CB ALA A 9 13.848 -8.856 -0.834 1.00 0.00 C ATOM 0 H ALA A 9 15.133 -6.980 0.090 1.00 0.00 H new ATOM 0 HA ALA A 9 12.597 -7.150 -1.162 1.00 0.00 H new ATOM 0 HB1 ALA A 9 13.088 -9.574 -1.143 1.00 0.00 H new ATOM 0 HB2 ALA A 9 14.493 -8.624 -1.681 1.00 0.00 H new ATOM 0 HB3 ALA A 9 14.446 -9.284 -0.029 1.00 0.00 H new ATOM 120 N ALA A 10 12.773 -8.031 1.997 1.00 0.00 N ATOM 121 CA ALA A 10 11.982 -8.339 3.181 1.00 0.00 C ATOM 122 C ALA A 10 11.124 -7.151 3.605 1.00 0.00 C ATOM 123 O ALA A 10 10.184 -7.294 4.388 1.00 0.00 O ATOM 124 CB ALA A 10 12.893 -8.765 4.320 1.00 0.00 C ATOM 0 H ALA A 10 13.772 -7.930 2.175 1.00 0.00 H new ATOM 0 HA ALA A 10 11.310 -9.161 2.932 1.00 0.00 H new ATOM 0 HB1 ALA A 10 12.292 -8.993 5.201 1.00 0.00 H new ATOM 0 HB2 ALA A 10 13.455 -9.651 4.025 1.00 0.00 H new ATOM 0 HB3 ALA A 10 13.586 -7.957 4.553 1.00 0.00 H new ATOM 130 N ALA A 11 11.457 -5.976 3.092 1.00 0.00 N ATOM 131 CA ALA A 11 10.704 -4.772 3.402 1.00 0.00 C ATOM 132 C ALA A 11 9.496 -4.641 2.480 1.00 0.00 C ATOM 133 O ALA A 11 8.505 -3.991 2.822 1.00 0.00 O ATOM 134 CB ALA A 11 11.598 -3.544 3.289 1.00 0.00 C ATOM 0 H ALA A 11 12.244 -5.832 2.459 1.00 0.00 H new ATOM 0 HA ALA A 11 10.344 -4.845 4.428 1.00 0.00 H new ATOM 0 HB1 ALA A 11 11.020 -2.650 3.524 1.00 0.00 H new ATOM 0 HB2 ALA A 11 12.429 -3.633 3.989 1.00 0.00 H new ATOM 0 HB3 ALA A 11 11.986 -3.469 2.273 1.00 0.00 H new ATOM 140 N LYS A 12 9.577 -5.284 1.319 1.00 0.00 N ATOM 141 CA LYS A 12 8.531 -5.193 0.311 1.00 0.00 C ATOM 142 C LYS A 12 7.255 -5.891 0.761 1.00 0.00 C ATOM 143 O LYS A 12 6.154 -5.460 0.424 1.00 0.00 O ATOM 144 CB LYS A 12 9.016 -5.797 -1.009 1.00 0.00 C ATOM 145 CG LYS A 12 8.194 -5.374 -2.216 1.00 0.00 C ATOM 146 CD LYS A 12 7.274 -6.492 -2.693 1.00 0.00 C ATOM 147 CE LYS A 12 7.260 -6.593 -4.209 1.00 0.00 C ATOM 148 NZ LYS A 12 5.915 -6.952 -4.733 1.00 0.00 N ATOM 0 H LYS A 12 10.363 -5.877 1.054 1.00 0.00 H new ATOM 0 HA LYS A 12 8.303 -4.137 0.166 1.00 0.00 H new ATOM 0 HB2 LYS A 12 10.055 -5.509 -1.170 1.00 0.00 H new ATOM 0 HB3 LYS A 12 8.995 -6.884 -0.930 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.599 -4.497 -1.961 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.862 -5.082 -3.026 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.601 -7.440 -2.267 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.262 -6.312 -2.330 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.574 -5.641 -4.638 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.985 -7.342 -4.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.984 -7.819 -5.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.264 -7.111 -3.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.555 -6.177 -5.326 1.00 0.00 H new ATOM 162 N THR A 13 7.403 -6.958 1.536 1.00 0.00 N ATOM 163 CA THR A 13 6.263 -7.754 1.973 1.00 0.00 C ATOM 164 C THR A 13 5.280 -6.933 2.809 1.00 0.00 C ATOM 165 O THR A 13 4.076 -7.195 2.800 1.00 0.00 O ATOM 166 CB THR A 13 6.731 -8.976 2.779 1.00 0.00 C ATOM 167 OG1 THR A 13 8.158 -8.948 2.918 1.00 0.00 O ATOM 168 CG2 THR A 13 6.307 -10.271 2.097 1.00 0.00 C ATOM 0 H THR A 13 8.304 -7.293 1.876 1.00 0.00 H new ATOM 0 HA THR A 13 5.746 -8.089 1.074 1.00 0.00 H new ATOM 0 HB THR A 13 6.267 -8.936 3.764 1.00 0.00 H new ATOM 0 HG1 THR A 13 8.413 -8.224 3.528 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.650 -11.122 2.686 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.220 -10.300 2.015 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.747 -10.319 1.101 1.00 0.00 H new ATOM 176 N ALA A 14 5.793 -5.936 3.518 1.00 0.00 N ATOM 177 CA ALA A 14 4.950 -5.063 4.322 1.00 0.00 C ATOM 178 C ALA A 14 4.133 -4.133 3.430 1.00 0.00 C ATOM 179 O ALA A 14 2.945 -3.911 3.665 1.00 0.00 O ATOM 180 CB ALA A 14 5.802 -4.257 5.291 1.00 0.00 C ATOM 0 H ALA A 14 6.788 -5.712 3.552 1.00 0.00 H new ATOM 0 HA ALA A 14 4.259 -5.681 4.895 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.160 -3.608 5.887 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.344 -4.935 5.950 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.513 -3.649 4.731 1.00 0.00 H new ATOM 186 N ALA A 15 4.778 -3.610 2.394 1.00 0.00 N ATOM 187 CA ALA A 15 4.126 -2.688 1.475 1.00 0.00 C ATOM 188 C ALA A 15 3.172 -3.429 0.549 1.00 0.00 C ATOM 189 O ALA A 15 2.103 -2.922 0.210 1.00 0.00 O ATOM 190 CB ALA A 15 5.164 -1.925 0.666 1.00 0.00 C ATOM 0 H ALA A 15 5.753 -3.810 2.170 1.00 0.00 H new ATOM 0 HA ALA A 15 3.546 -1.975 2.061 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.661 -1.240 -0.017 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.807 -1.359 1.340 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.769 -2.629 0.094 1.00 0.00 H new ATOM 196 N ASP A 16 3.565 -4.632 0.148 1.00 0.00 N ATOM 197 CA ASP A 16 2.740 -5.460 -0.729 1.00 0.00 C ATOM 198 C ASP A 16 1.392 -5.754 -0.082 1.00 0.00 C ATOM 199 O ASP A 16 0.337 -5.549 -0.686 1.00 0.00 O ATOM 200 CB ASP A 16 3.457 -6.773 -1.054 1.00 0.00 C ATOM 201 CG ASP A 16 2.952 -7.414 -2.332 1.00 0.00 C ATOM 202 OD1 ASP A 16 1.812 -7.926 -2.341 1.00 0.00 O ATOM 203 OD2 ASP A 16 3.698 -7.416 -3.334 1.00 0.00 O ATOM 0 H ASP A 16 4.452 -5.058 0.416 1.00 0.00 H new ATOM 0 HA ASP A 16 2.571 -4.909 -1.654 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.527 -6.585 -1.145 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.324 -7.469 -0.226 1.00 0.00 H new ATOM 208 N ALA A 17 1.438 -6.220 1.161 1.00 0.00 N ATOM 209 CA ALA A 17 0.227 -6.527 1.910 1.00 0.00 C ATOM 210 C ALA A 17 -0.618 -5.274 2.106 1.00 0.00 C ATOM 211 O ALA A 17 -1.846 -5.321 2.027 1.00 0.00 O ATOM 212 CB ALA A 17 0.582 -7.143 3.255 1.00 0.00 C ATOM 0 H ALA A 17 2.304 -6.394 1.672 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.358 -7.247 1.338 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.332 -7.368 3.805 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.146 -8.062 3.097 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.187 -6.441 3.828 1.00 0.00 H new ATOM 218 N LEU A 18 0.055 -4.155 2.347 1.00 0.00 N ATOM 219 CA LEU A 18 -0.614 -2.875 2.551 1.00 0.00 C ATOM 220 C LEU A 18 -1.400 -2.458 1.311 1.00 0.00 C ATOM 221 O LEU A 18 -2.515 -1.947 1.417 1.00 0.00 O ATOM 222 CB LEU A 18 0.415 -1.798 2.896 1.00 0.00 C ATOM 223 CG LEU A 18 -0.151 -0.549 3.575 1.00 0.00 C ATOM 224 CD1 LEU A 18 -0.985 -0.926 4.791 1.00 0.00 C ATOM 225 CD2 LEU A 18 0.979 0.387 3.969 1.00 0.00 C ATOM 0 H LEU A 18 1.072 -4.108 2.406 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.315 -2.989 3.378 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.170 -2.236 3.548 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.922 -1.496 1.980 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.802 -0.034 2.868 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.377 -0.022 5.258 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.813 -1.563 4.481 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.363 -1.463 5.507 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.566 1.273 4.451 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.650 -0.123 4.660 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.533 0.684 3.078 1.00 0.00 H new ATOM 237 N ALA A 19 -0.813 -2.686 0.141 1.00 0.00 N ATOM 238 CA ALA A 19 -1.454 -2.339 -1.122 1.00 0.00 C ATOM 239 C ALA A 19 -2.745 -3.130 -1.314 1.00 0.00 C ATOM 240 O ALA A 19 -3.744 -2.606 -1.814 1.00 0.00 O ATOM 241 CB ALA A 19 -0.502 -2.587 -2.282 1.00 0.00 C ATOM 0 H ALA A 19 0.109 -3.111 0.041 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.707 -1.279 -1.096 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.993 -2.324 -3.219 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.391 -1.975 -2.157 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.221 -3.640 -2.303 1.00 0.00 H new ATOM 247 N ALA A 20 -2.720 -4.388 -0.901 1.00 0.00 N ATOM 248 CA ALA A 20 -3.890 -5.254 -1.008 1.00 0.00 C ATOM 249 C ALA A 20 -4.954 -4.851 0.005 1.00 0.00 C ATOM 250 O ALA A 20 -6.148 -4.865 -0.294 1.00 0.00 O ATOM 251 CB ALA A 20 -3.493 -6.707 -0.815 1.00 0.00 C ATOM 0 H ALA A 20 -1.902 -4.835 -0.487 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.311 -5.140 -2.007 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.377 -7.340 -0.898 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.770 -6.991 -1.580 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.047 -6.834 0.171 1.00 0.00 H new ATOM 257 N ALA A 21 -4.507 -4.471 1.198 1.00 0.00 N ATOM 258 CA ALA A 21 -5.410 -4.042 2.259 1.00 0.00 C ATOM 259 C ALA A 21 -6.081 -2.723 1.895 1.00 0.00 C ATOM 260 O ALA A 21 -7.208 -2.448 2.307 1.00 0.00 O ATOM 261 CB ALA A 21 -4.656 -3.917 3.575 1.00 0.00 C ATOM 0 H ALA A 21 -3.520 -4.452 1.454 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.188 -4.796 2.377 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.342 -3.596 4.359 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.227 -4.883 3.842 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.858 -3.182 3.469 1.00 0.00 H new ATOM 267 N LYS A 22 -5.384 -1.908 1.113 1.00 0.00 N ATOM 268 CA LYS A 22 -5.943 -0.647 0.649 1.00 0.00 C ATOM 269 C LYS A 22 -7.084 -0.898 -0.333 1.00 0.00 C ATOM 270 O LYS A 22 -7.977 -0.065 -0.485 1.00 0.00 O ATOM 271 CB LYS A 22 -4.865 0.214 -0.010 1.00 0.00 C ATOM 272 CG LYS A 22 -4.856 1.656 0.471 1.00 0.00 C ATOM 273 CD LYS A 22 -3.852 1.863 1.593 1.00 0.00 C ATOM 274 CE LYS A 22 -4.545 2.241 2.893 1.00 0.00 C ATOM 275 NZ LYS A 22 -4.092 1.398 4.034 1.00 0.00 N ATOM 0 H LYS A 22 -4.436 -2.097 0.789 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.334 -0.111 1.514 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.889 -0.230 0.184 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.012 0.201 -1.090 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.614 2.317 -0.361 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.852 1.931 0.817 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.273 0.951 1.739 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.147 2.646 1.313 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.348 3.289 3.117 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.623 2.138 2.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.589 1.689 4.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.303 0.400 3.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.067 1.516 4.167 1.00 0.00 H new ATOM 289 N LYS A 23 -7.058 -2.054 -0.987 1.00 0.00 N ATOM 290 CA LYS A 23 -8.110 -2.424 -1.924 1.00 0.00 C ATOM 291 C LYS A 23 -9.382 -2.789 -1.171 1.00 0.00 C ATOM 292 O LYS A 23 -10.482 -2.397 -1.560 1.00 0.00 O ATOM 293 CB LYS A 23 -7.667 -3.596 -2.801 1.00 0.00 C ATOM 294 CG LYS A 23 -6.638 -3.213 -3.853 1.00 0.00 C ATOM 295 CD LYS A 23 -7.180 -2.162 -4.807 1.00 0.00 C ATOM 296 CE LYS A 23 -6.087 -1.219 -5.271 1.00 0.00 C ATOM 297 NZ LYS A 23 -6.585 0.168 -5.460 1.00 0.00 N ATOM 0 H LYS A 23 -6.320 -2.750 -0.885 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.311 -1.567 -2.567 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.251 -4.378 -2.165 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.541 -4.019 -3.296 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.741 -2.834 -3.364 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -6.344 -4.099 -4.415 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.632 -2.651 -5.670 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.968 -1.593 -4.314 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.278 -1.216 -4.541 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.669 -1.584 -6.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.804 0.777 -5.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.340 0.171 -6.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.961 0.528 -4.559 1.00 0.00 H new ATOM 311 N THR A 24 -9.223 -3.531 -0.083 1.00 0.00 N ATOM 312 CA THR A 24 -10.351 -3.914 0.751 1.00 0.00 C ATOM 313 C THR A 24 -10.950 -2.689 1.436 1.00 0.00 C ATOM 314 O THR A 24 -12.170 -2.570 1.560 1.00 0.00 O ATOM 315 CB THR A 24 -9.926 -4.938 1.817 1.00 0.00 C ATOM 316 OG1 THR A 24 -8.496 -5.020 1.862 1.00 0.00 O ATOM 317 CG2 THR A 24 -10.512 -6.310 1.518 1.00 0.00 C ATOM 0 H THR A 24 -8.321 -3.880 0.242 1.00 0.00 H new ATOM 0 HA THR A 24 -11.101 -4.369 0.104 1.00 0.00 H new ATOM 0 HB THR A 24 -10.305 -4.608 2.784 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.127 -4.155 2.138 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.196 -7.016 2.286 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.600 -6.247 1.508 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.160 -6.652 0.545 1.00 0.00 H new ATOM 325 N ALA A 25 -10.080 -1.782 1.869 1.00 0.00 N ATOM 326 CA ALA A 25 -10.514 -0.538 2.491 1.00 0.00 C ATOM 327 C ALA A 25 -11.307 0.310 1.509 1.00 0.00 C ATOM 328 O ALA A 25 -12.382 0.812 1.834 1.00 0.00 O ATOM 329 CB ALA A 25 -9.312 0.239 2.998 1.00 0.00 C ATOM 0 H ALA A 25 -9.068 -1.887 1.800 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.161 -0.784 3.333 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.648 1.167 3.461 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.775 -0.360 3.734 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.649 0.469 2.164 1.00 0.00 H new ATOM 335 N ALA A 26 -10.775 0.459 0.298 1.00 0.00 N ATOM 336 CA ALA A 26 -11.436 1.238 -0.740 1.00 0.00 C ATOM 337 C ALA A 26 -12.786 0.634 -1.095 1.00 0.00 C ATOM 338 O ALA A 26 -13.764 1.351 -1.298 1.00 0.00 O ATOM 339 CB ALA A 26 -10.558 1.331 -1.979 1.00 0.00 C ATOM 0 H ALA A 26 -9.886 0.048 0.013 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.602 2.243 -0.353 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.068 1.917 -2.744 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -9.615 1.814 -1.721 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.360 0.329 -2.361 1.00 0.00 H new ATOM 345 N ASP A 27 -12.836 -0.690 -1.156 1.00 0.00 N ATOM 346 CA ASP A 27 -14.068 -1.403 -1.478 1.00 0.00 C ATOM 347 C ASP A 27 -15.130 -1.160 -0.414 1.00 0.00 C ATOM 348 O ASP A 27 -16.281 -0.858 -0.727 1.00 0.00 O ATOM 349 CB ASP A 27 -13.796 -2.905 -1.601 1.00 0.00 C ATOM 350 CG ASP A 27 -14.887 -3.633 -2.361 1.00 0.00 C ATOM 351 OD1 ASP A 27 -14.893 -3.569 -3.608 1.00 0.00 O ATOM 352 OD2 ASP A 27 -15.739 -4.283 -1.715 1.00 0.00 O ATOM 0 H ASP A 27 -12.033 -1.296 -0.986 1.00 0.00 H new ATOM 0 HA ASP A 27 -14.437 -1.025 -2.432 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.842 -3.058 -2.106 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -13.702 -3.337 -0.605 1.00 0.00 H new ATOM 357 N ALA A 28 -14.733 -1.289 0.847 1.00 0.00 N ATOM 358 CA ALA A 28 -15.640 -1.059 1.961 1.00 0.00 C ATOM 359 C ALA A 28 -16.078 0.402 2.009 1.00 0.00 C ATOM 360 O ALA A 28 -17.256 0.698 2.204 1.00 0.00 O ATOM 361 CB ALA A 28 -14.979 -1.461 3.270 1.00 0.00 C ATOM 0 H ALA A 28 -13.787 -1.552 1.122 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.528 -1.675 1.815 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -15.669 -1.284 4.095 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -14.718 -2.519 3.236 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.076 -0.869 3.418 1.00 0.00 H new ATOM 367 N ALA A 29 -15.128 1.309 1.802 1.00 0.00 N ATOM 368 CA ALA A 29 -15.412 2.737 1.817 1.00 0.00 C ATOM 369 C ALA A 29 -16.371 3.112 0.695 1.00 0.00 C ATOM 370 O ALA A 29 -17.216 3.993 0.857 1.00 0.00 O ATOM 371 CB ALA A 29 -14.124 3.534 1.700 1.00 0.00 C ATOM 0 H ALA A 29 -14.151 1.077 1.621 1.00 0.00 H new ATOM 0 HA ALA A 29 -15.888 2.979 2.767 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -14.353 4.600 1.713 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -13.470 3.293 2.538 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -13.624 3.282 0.765 1.00 0.00 H new ATOM 377 N ALA A 30 -16.235 2.442 -0.444 1.00 0.00 N ATOM 378 CA ALA A 30 -17.140 2.654 -1.566 1.00 0.00 C ATOM 379 C ALA A 30 -18.561 2.273 -1.177 1.00 0.00 C ATOM 380 O ALA A 30 -19.516 2.984 -1.486 1.00 0.00 O ATOM 381 CB ALA A 30 -16.685 1.854 -2.777 1.00 0.00 C ATOM 0 H ALA A 30 -15.507 1.748 -0.614 1.00 0.00 H new ATOM 0 HA ALA A 30 -17.124 3.712 -1.829 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -17.373 2.025 -3.605 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -15.683 2.170 -3.066 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -16.673 0.793 -2.528 1.00 0.00 H new ATOM 387 N ALA A 31 -18.691 1.155 -0.473 1.00 0.00 N ATOM 388 CA ALA A 31 -19.986 0.692 -0.001 1.00 0.00 C ATOM 389 C ALA A 31 -20.531 1.617 1.083 1.00 0.00 C ATOM 390 O ALA A 31 -21.728 1.896 1.131 1.00 0.00 O ATOM 391 CB ALA A 31 -19.871 -0.729 0.522 1.00 0.00 C ATOM 0 H ALA A 31 -17.910 0.551 -0.216 1.00 0.00 H new ATOM 0 HA ALA A 31 -20.684 0.705 -0.838 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -20.846 -1.067 0.873 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -19.526 -1.384 -0.278 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -19.158 -0.757 1.346 1.00 0.00 H new ATOM 397 N ALA A 32 -19.636 2.092 1.946 1.00 0.00 N ATOM 398 CA ALA A 32 -20.004 3.002 3.025 1.00 0.00 C ATOM 399 C ALA A 32 -20.533 4.320 2.475 1.00 0.00 C ATOM 400 O ALA A 32 -21.534 4.849 2.959 1.00 0.00 O ATOM 401 CB ALA A 32 -18.809 3.252 3.934 1.00 0.00 C ATOM 0 H ALA A 32 -18.643 1.859 1.917 1.00 0.00 H new ATOM 0 HA ALA A 32 -20.799 2.534 3.605 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -19.097 3.933 4.735 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -18.474 2.308 4.363 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -17.998 3.695 3.356 1.00 0.00 H new ATOM 407 N ALA A 33 -19.870 4.836 1.443 1.00 0.00 N ATOM 408 CA ALA A 33 -20.272 6.092 0.817 1.00 0.00 C ATOM 409 C ALA A 33 -21.510 5.906 -0.056 1.00 0.00 C ATOM 410 O ALA A 33 -22.007 6.860 -0.659 1.00 0.00 O ATOM 411 CB ALA A 33 -19.128 6.664 -0.007 1.00 0.00 C ATOM 0 H ALA A 33 -19.049 4.401 1.022 1.00 0.00 H new ATOM 0 HA ALA A 33 -20.523 6.795 1.611 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -19.444 7.600 -0.467 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -18.270 6.849 0.640 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -18.849 5.953 -0.785 1.00 0.00 H new ATOM 417 N ALA A 34 -21.993 4.674 -0.131 1.00 0.00 N ATOM 418 CA ALA A 34 -23.207 4.365 -0.865 1.00 0.00 C ATOM 419 C ALA A 34 -24.322 3.979 0.098 1.00 0.00 C ATOM 420 O ALA A 34 -25.433 3.656 -0.318 1.00 0.00 O ATOM 421 CB ALA A 34 -22.952 3.245 -1.859 1.00 0.00 C ATOM 0 H ALA A 34 -21.556 3.866 0.313 1.00 0.00 H new ATOM 0 HA ALA A 34 -23.517 5.252 -1.417 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -23.871 3.024 -2.402 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -22.179 3.553 -2.564 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -22.622 2.353 -1.326 1.00 0.00 H new ATOM 427 N ALA A 35 -24.020 4.024 1.388 1.00 0.00 N ATOM 428 CA ALA A 35 -24.977 3.638 2.412 1.00 0.00 C ATOM 429 C ALA A 35 -25.404 4.854 3.223 1.00 0.00 C ATOM 430 O ALA A 35 -25.696 5.900 2.613 1.00 0.00 O ATOM 431 CB ALA A 35 -24.381 2.570 3.320 1.00 0.00 C ATOM 432 OXT ALA A 35 -25.419 4.770 4.468 1.00 0.00 O ATOM 0 H ALA A 35 -23.115 4.326 1.750 1.00 0.00 H new ATOM 0 HA ALA A 35 -25.859 3.222 1.925 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -25.110 2.292 4.081 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -24.122 1.692 2.728 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -23.485 2.961 3.801 1.00 0.00 H new TER 438 ALA A 35