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+ -117:sc= 0.114 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.124 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.247 K(o=-0.25,f=-2.5!) USER MOD Single : A 12 LYS NZ :NH3+ 173:sc= 1.24 (180deg=1.1) USER MOD Single : A 13 THR OG1 : rot 85:sc= 1.39 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= 0.156 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 22.696 -0.767 -13.294 1.00 0.00 N ATOM 2 CA GLY A 1 21.891 0.117 -12.420 1.00 0.00 C ATOM 3 C GLY A 1 22.225 -0.089 -10.960 1.00 0.00 C ATOM 4 O GLY A 1 23.065 -0.929 -10.627 1.00 0.00 O ATOM 0 H1 GLY A 1 23.300 -0.188 -13.911 1.00 0.00 H new ATOM 0 H2 GLY A 1 23.292 -1.386 -12.708 1.00 0.00 H new ATOM 0 H3 GLY A 1 22.062 -1.349 -13.878 1.00 0.00 H new ATOM 0 HA2 GLY A 1 22.069 1.158 -12.691 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.831 -0.078 -12.582 1.00 0.00 H new ATOM 10 N SER A 2 21.584 0.678 -10.091 1.00 0.00 N ATOM 11 CA SER A 2 21.800 0.555 -8.661 1.00 0.00 C ATOM 12 C SER A 2 21.034 -0.644 -8.108 1.00 0.00 C ATOM 13 O SER A 2 20.007 -1.044 -8.664 1.00 0.00 O ATOM 14 CB SER A 2 21.357 1.838 -7.957 1.00 0.00 C ATOM 15 OG SER A 2 20.797 2.757 -8.882 1.00 0.00 O ATOM 0 H SER A 2 20.908 1.395 -10.355 1.00 0.00 H new ATOM 0 HA SER A 2 22.863 0.399 -8.477 1.00 0.00 H new ATOM 0 HB2 SER A 2 20.624 1.600 -7.186 1.00 0.00 H new ATOM 0 HB3 SER A 2 22.210 2.295 -7.455 1.00 0.00 H new ATOM 0 HG SER A 2 20.519 3.569 -8.409 1.00 0.00 H new ATOM 21 N MET A 3 21.524 -1.206 -7.013 1.00 0.00 N ATOM 22 CA MET A 3 20.891 -2.366 -6.398 1.00 0.00 C ATOM 23 C MET A 3 20.026 -1.947 -5.215 1.00 0.00 C ATOM 24 O MET A 3 19.748 -2.745 -4.320 1.00 0.00 O ATOM 25 CB MET A 3 21.955 -3.370 -5.944 1.00 0.00 C ATOM 26 CG MET A 3 21.529 -4.819 -6.102 1.00 0.00 C ATOM 27 SD MET A 3 22.404 -5.655 -7.440 1.00 0.00 S ATOM 28 CE MET A 3 21.051 -6.500 -8.254 1.00 0.00 C ATOM 0 H MET A 3 22.360 -0.877 -6.530 1.00 0.00 H new ATOM 0 HA MET A 3 20.250 -2.840 -7.141 1.00 0.00 H new ATOM 0 HB2 MET A 3 22.868 -3.204 -6.516 1.00 0.00 H new ATOM 0 HB3 MET A 3 22.196 -3.183 -4.898 1.00 0.00 H new ATOM 0 HG2 MET A 3 21.708 -5.351 -5.167 1.00 0.00 H new ATOM 0 HG3 MET A 3 20.457 -4.860 -6.292 1.00 0.00 H new ATOM 0 HE1 MET A 3 21.433 -7.063 -9.105 1.00 0.00 H new ATOM 0 HE2 MET A 3 20.574 -7.183 -7.552 1.00 0.00 H new ATOM 0 HE3 MET A 3 20.321 -5.768 -8.601 1.00 0.00 H new ATOM 38 N ASN A 4 19.588 -0.694 -5.230 1.00 0.00 N ATOM 39 CA ASN A 4 18.779 -0.148 -4.145 1.00 0.00 C ATOM 40 C ASN A 4 17.348 -0.652 -4.232 1.00 0.00 C ATOM 41 O ASN A 4 16.790 -1.166 -3.261 1.00 0.00 O ATOM 42 CB ASN A 4 18.802 1.381 -4.179 1.00 0.00 C ATOM 43 CG ASN A 4 18.844 1.990 -2.792 1.00 0.00 C ATOM 44 OD1 ASN A 4 18.888 1.281 -1.789 1.00 0.00 O ATOM 45 ND2 ASN A 4 18.836 3.312 -2.728 1.00 0.00 N ATOM 0 H ASN A 4 19.780 -0.034 -5.984 1.00 0.00 H new ATOM 0 HA ASN A 4 19.206 -0.485 -3.201 1.00 0.00 H new ATOM 0 HB2 ASN A 4 19.671 1.716 -4.746 1.00 0.00 H new ATOM 0 HB3 ASN A 4 17.919 1.743 -4.705 1.00 0.00 H new ATOM 0 HD21 ASN A 4 18.867 3.779 -1.822 1.00 0.00 H new ATOM 0 HD22 ASN A 4 18.799 3.864 -3.585 1.00 0.00 H new ATOM 52 N ALA A 5 16.773 -0.513 -5.408 1.00 0.00 N ATOM 53 CA ALA A 5 15.415 -0.982 -5.665 1.00 0.00 C ATOM 54 C ALA A 5 15.307 -2.506 -5.501 1.00 0.00 C ATOM 55 O ALA A 5 14.413 -2.982 -4.806 1.00 0.00 O ATOM 56 CB ALA A 5 14.944 -0.539 -7.045 1.00 0.00 C ATOM 0 H ALA A 5 17.224 -0.076 -6.212 1.00 0.00 H new ATOM 0 HA ALA A 5 14.758 -0.529 -4.923 1.00 0.00 H new ATOM 0 HB1 ALA A 5 13.930 -0.899 -7.216 1.00 0.00 H new ATOM 0 HB2 ALA A 5 14.957 0.549 -7.102 1.00 0.00 H new ATOM 0 HB3 ALA A 5 15.608 -0.950 -7.805 1.00 0.00 H new ATOM 62 N PRO A 6 16.208 -3.302 -6.133 1.00 0.00 N ATOM 63 CA PRO A 6 16.237 -4.761 -5.944 1.00 0.00 C ATOM 64 C PRO A 6 16.319 -5.167 -4.474 1.00 0.00 C ATOM 65 O PRO A 6 15.806 -6.217 -4.085 1.00 0.00 O ATOM 66 CB PRO A 6 17.504 -5.192 -6.680 1.00 0.00 C ATOM 67 CG PRO A 6 17.697 -4.156 -7.726 1.00 0.00 C ATOM 68 CD PRO A 6 17.228 -2.869 -7.114 1.00 0.00 C ATOM 0 HA PRO A 6 15.326 -5.229 -6.316 1.00 0.00 H new ATOM 0 HB2 PRO A 6 18.359 -5.239 -6.005 1.00 0.00 H new ATOM 0 HB3 PRO A 6 17.390 -6.183 -7.119 1.00 0.00 H new ATOM 0 HG2 PRO A 6 18.744 -4.090 -8.023 1.00 0.00 H new ATOM 0 HG3 PRO A 6 17.126 -4.394 -8.623 1.00 0.00 H new ATOM 0 HD2 PRO A 6 18.046 -2.333 -6.632 1.00 0.00 H new ATOM 0 HD3 PRO A 6 16.805 -2.199 -7.863 1.00 0.00 H new ATOM 76 N ALA A 7 16.964 -4.340 -3.660 1.00 0.00 N ATOM 77 CA ALA A 7 17.077 -4.615 -2.234 1.00 0.00 C ATOM 78 C ALA A 7 15.764 -4.314 -1.523 1.00 0.00 C ATOM 79 O ALA A 7 15.364 -5.025 -0.602 1.00 0.00 O ATOM 80 CB ALA A 7 18.208 -3.800 -1.624 1.00 0.00 C ATOM 0 H ALA A 7 17.415 -3.477 -3.962 1.00 0.00 H new ATOM 0 HA ALA A 7 17.302 -5.674 -2.106 1.00 0.00 H new ATOM 0 HB1 ALA A 7 18.279 -4.017 -0.558 1.00 0.00 H new ATOM 0 HB2 ALA A 7 19.148 -4.060 -2.111 1.00 0.00 H new ATOM 0 HB3 ALA A 7 18.008 -2.738 -1.765 1.00 0.00 H new ATOM 86 N ARG A 8 15.085 -3.270 -1.980 1.00 0.00 N ATOM 87 CA ARG A 8 13.830 -2.839 -1.376 1.00 0.00 C ATOM 88 C ARG A 8 12.687 -3.780 -1.747 1.00 0.00 C ATOM 89 O ARG A 8 11.624 -3.747 -1.126 1.00 0.00 O ATOM 90 CB ARG A 8 13.491 -1.417 -1.820 1.00 0.00 C ATOM 91 CG ARG A 8 13.339 -0.441 -0.669 1.00 0.00 C ATOM 92 CD ARG A 8 14.690 -0.078 -0.077 1.00 0.00 C ATOM 93 NE ARG A 8 15.281 1.086 -0.729 1.00 0.00 N ATOM 94 CZ ARG A 8 15.916 2.061 -0.082 1.00 0.00 C ATOM 95 NH1 ARG A 8 16.059 2.012 1.238 1.00 0.00 N ATOM 96 NH2 ARG A 8 16.396 3.089 -0.762 1.00 0.00 N ATOM 0 H ARG A 8 15.385 -2.702 -2.773 1.00 0.00 H new ATOM 0 HA ARG A 8 13.956 -2.860 -0.293 1.00 0.00 H new ATOM 0 HB2 ARG A 8 14.273 -1.058 -2.489 1.00 0.00 H new ATOM 0 HB3 ARG A 8 12.565 -1.436 -2.394 1.00 0.00 H new ATOM 0 HG2 ARG A 8 12.837 0.462 -1.018 1.00 0.00 H new ATOM 0 HG3 ARG A 8 12.706 -0.880 0.103 1.00 0.00 H new ATOM 0 HD2 ARG A 8 14.576 0.123 0.988 1.00 0.00 H new ATOM 0 HD3 ARG A 8 15.366 -0.928 -0.171 1.00 0.00 H new ATOM 0 HE ARG A 8 15.203 1.157 -1.744 1.00 0.00 H new ATOM 0 HH11 ARG A 8 15.681 1.223 1.763 1.00 0.00 H new ATOM 0 HH12 ARG A 8 16.547 2.763 1.726 1.00 0.00 H new ATOM 0 HH21 ARG A 8 16.278 3.131 -1.774 1.00 0.00 H new ATOM 0 HH22 ARG A 8 16.884 3.840 -0.274 1.00 0.00 H new ATOM 110 N ALA A 9 12.915 -4.616 -2.757 1.00 0.00 N ATOM 111 CA ALA A 9 11.908 -5.570 -3.221 1.00 0.00 C ATOM 112 C ALA A 9 11.459 -6.502 -2.097 1.00 0.00 C ATOM 113 O ALA A 9 10.317 -6.952 -2.074 1.00 0.00 O ATOM 114 CB ALA A 9 12.445 -6.376 -4.396 1.00 0.00 C ATOM 0 H ALA A 9 13.794 -4.653 -3.273 1.00 0.00 H new ATOM 0 HA ALA A 9 11.037 -5.002 -3.549 1.00 0.00 H new ATOM 0 HB1 ALA A 9 11.685 -7.082 -4.731 1.00 0.00 H new ATOM 0 HB2 ALA A 9 12.699 -5.702 -5.214 1.00 0.00 H new ATOM 0 HB3 ALA A 9 13.336 -6.922 -4.086 1.00 0.00 H new ATOM 120 N ALA A 10 12.357 -6.772 -1.156 1.00 0.00 N ATOM 121 CA ALA A 10 12.039 -7.620 -0.012 1.00 0.00 C ATOM 122 C ALA A 10 10.993 -6.964 0.879 1.00 0.00 C ATOM 123 O ALA A 10 10.058 -7.616 1.347 1.00 0.00 O ATOM 124 CB ALA A 10 13.295 -7.922 0.787 1.00 0.00 C ATOM 0 H ALA A 10 13.313 -6.415 -1.163 1.00 0.00 H new ATOM 0 HA ALA A 10 11.627 -8.556 -0.389 1.00 0.00 H new ATOM 0 HB1 ALA A 10 13.042 -8.555 1.637 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.015 -8.438 0.152 1.00 0.00 H new ATOM 0 HB3 ALA A 10 13.731 -6.990 1.146 1.00 0.00 H new ATOM 130 N ALA A 11 11.148 -5.663 1.095 1.00 0.00 N ATOM 131 CA ALA A 11 10.232 -4.910 1.940 1.00 0.00 C ATOM 132 C ALA A 11 8.937 -4.614 1.196 1.00 0.00 C ATOM 133 O ALA A 11 7.892 -4.379 1.809 1.00 0.00 O ATOM 134 CB ALA A 11 10.883 -3.617 2.406 1.00 0.00 C ATOM 0 H ALA A 11 11.903 -5.107 0.694 1.00 0.00 H new ATOM 0 HA ALA A 11 9.995 -5.515 2.815 1.00 0.00 H new ATOM 0 HB1 ALA A 11 10.186 -3.065 3.037 1.00 0.00 H new ATOM 0 HB2 ALA A 11 11.783 -3.848 2.976 1.00 0.00 H new ATOM 0 HB3 ALA A 11 11.147 -3.010 1.540 1.00 0.00 H new ATOM 140 N LYS A 12 9.014 -4.634 -0.130 1.00 0.00 N ATOM 141 CA LYS A 12 7.848 -4.420 -0.975 1.00 0.00 C ATOM 142 C LYS A 12 6.758 -5.432 -0.648 1.00 0.00 C ATOM 143 O LYS A 12 5.581 -5.090 -0.596 1.00 0.00 O ATOM 144 CB LYS A 12 8.230 -4.524 -2.455 1.00 0.00 C ATOM 145 CG LYS A 12 7.526 -3.512 -3.340 1.00 0.00 C ATOM 146 CD LYS A 12 6.544 -4.187 -4.282 1.00 0.00 C ATOM 147 CE LYS A 12 5.238 -3.416 -4.361 1.00 0.00 C ATOM 148 NZ LYS A 12 4.146 -4.223 -4.968 1.00 0.00 N ATOM 0 H LYS A 12 9.879 -4.798 -0.645 1.00 0.00 H new ATOM 0 HA LYS A 12 7.467 -3.418 -0.780 1.00 0.00 H new ATOM 0 HB2 LYS A 12 9.307 -4.392 -2.553 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.999 -5.528 -2.811 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.998 -2.789 -2.719 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.264 -2.957 -3.919 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.984 -4.264 -5.276 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.349 -5.204 -3.940 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.942 -3.102 -3.360 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.388 -2.510 -4.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.248 -3.703 -4.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.362 -4.401 -5.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.064 -5.130 -4.465 1.00 0.00 H new ATOM 162 N THR A 13 7.166 -6.673 -0.410 1.00 0.00 N ATOM 163 CA THR A 13 6.243 -7.744 -0.061 1.00 0.00 C ATOM 164 C THR A 13 5.480 -7.430 1.227 1.00 0.00 C ATOM 165 O THR A 13 4.275 -7.678 1.327 1.00 0.00 O ATOM 166 CB THR A 13 6.999 -9.072 0.114 1.00 0.00 C ATOM 167 OG1 THR A 13 8.345 -8.930 -0.367 1.00 0.00 O ATOM 168 CG2 THR A 13 6.291 -10.201 -0.626 1.00 0.00 C ATOM 0 H THR A 13 8.143 -6.964 -0.454 1.00 0.00 H new ATOM 0 HA THR A 13 5.528 -7.832 -0.879 1.00 0.00 H new ATOM 0 HB THR A 13 7.020 -9.324 1.174 1.00 0.00 H new ATOM 0 HG1 THR A 13 8.908 -8.555 0.342 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.844 -11.130 -0.488 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.282 -10.318 -0.232 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.240 -9.964 -1.689 1.00 0.00 H new ATOM 176 N ALA A 14 6.179 -6.862 2.203 1.00 0.00 N ATOM 177 CA ALA A 14 5.576 -6.554 3.494 1.00 0.00 C ATOM 178 C ALA A 14 4.598 -5.392 3.370 1.00 0.00 C ATOM 179 O ALA A 14 3.527 -5.399 3.982 1.00 0.00 O ATOM 180 CB ALA A 14 6.654 -6.236 4.519 1.00 0.00 C ATOM 0 H ALA A 14 7.163 -6.606 2.125 1.00 0.00 H new ATOM 0 HA ALA A 14 5.022 -7.430 3.832 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.188 -6.008 5.478 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.314 -7.096 4.631 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.233 -5.376 4.183 1.00 0.00 H new ATOM 186 N ALA A 15 4.968 -4.400 2.570 1.00 0.00 N ATOM 187 CA ALA A 15 4.130 -3.226 2.368 1.00 0.00 C ATOM 188 C ALA A 15 2.979 -3.529 1.415 1.00 0.00 C ATOM 189 O ALA A 15 1.925 -2.897 1.483 1.00 0.00 O ATOM 190 CB ALA A 15 4.963 -2.070 1.837 1.00 0.00 C ATOM 0 H ALA A 15 5.845 -4.386 2.050 1.00 0.00 H new ATOM 0 HA ALA A 15 3.705 -2.944 3.331 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.325 -1.199 1.690 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.748 -1.828 2.553 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.414 -2.353 0.886 1.00 0.00 H new ATOM 196 N ASP A 16 3.187 -4.498 0.527 1.00 0.00 N ATOM 197 CA ASP A 16 2.162 -4.900 -0.436 1.00 0.00 C ATOM 198 C ASP A 16 0.922 -5.410 0.283 1.00 0.00 C ATOM 199 O ASP A 16 -0.202 -5.089 -0.096 1.00 0.00 O ATOM 200 CB ASP A 16 2.691 -5.985 -1.377 1.00 0.00 C ATOM 201 CG ASP A 16 2.219 -5.804 -2.805 1.00 0.00 C ATOM 202 OD1 ASP A 16 1.137 -5.214 -3.018 1.00 0.00 O ATOM 203 OD2 ASP A 16 2.931 -6.254 -3.729 1.00 0.00 O ATOM 0 H ASP A 16 4.059 -5.022 0.453 1.00 0.00 H new ATOM 0 HA ASP A 16 1.898 -4.022 -1.025 1.00 0.00 H new ATOM 0 HB2 ASP A 16 3.781 -5.978 -1.356 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.371 -6.962 -1.014 1.00 0.00 H new ATOM 208 N ALA A 17 1.137 -6.197 1.330 1.00 0.00 N ATOM 209 CA ALA A 17 0.042 -6.715 2.140 1.00 0.00 C ATOM 210 C ALA A 17 -0.718 -5.573 2.804 1.00 0.00 C ATOM 211 O ALA A 17 -1.942 -5.608 2.928 1.00 0.00 O ATOM 212 CB ALA A 17 0.576 -7.682 3.185 1.00 0.00 C ATOM 0 H ALA A 17 2.064 -6.491 1.639 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.650 -7.252 1.491 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.251 -8.063 3.785 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.078 -8.513 2.689 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.285 -7.164 3.832 1.00 0.00 H new ATOM 218 N LEU A 18 0.020 -4.545 3.209 1.00 0.00 N ATOM 219 CA LEU A 18 -0.581 -3.369 3.825 1.00 0.00 C ATOM 220 C LEU A 18 -1.387 -2.586 2.794 1.00 0.00 C ATOM 221 O LEU A 18 -2.494 -2.119 3.077 1.00 0.00 O ATOM 222 CB LEU A 18 0.506 -2.479 4.436 1.00 0.00 C ATOM 223 CG LEU A 18 0.001 -1.200 5.109 1.00 0.00 C ATOM 224 CD1 LEU A 18 -0.215 -1.431 6.596 1.00 0.00 C ATOM 225 CD2 LEU A 18 0.982 -0.060 4.879 1.00 0.00 C ATOM 0 H LEU A 18 1.035 -4.503 3.121 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.254 -3.695 4.618 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.060 -3.063 5.171 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.211 -2.203 3.651 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.956 -0.926 4.664 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.574 -0.512 7.059 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.953 -2.221 6.738 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.727 -1.726 7.059 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.610 0.843 5.363 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.952 -0.324 5.300 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.087 0.119 3.809 1.00 0.00 H new ATOM 237 N ALA A 19 -0.829 -2.455 1.595 1.00 0.00 N ATOM 238 CA ALA A 19 -1.498 -1.764 0.498 1.00 0.00 C ATOM 239 C ALA A 19 -2.739 -2.530 0.054 1.00 0.00 C ATOM 240 O ALA A 19 -3.770 -1.932 -0.252 1.00 0.00 O ATOM 241 CB ALA A 19 -0.540 -1.571 -0.671 1.00 0.00 C ATOM 0 H ALA A 19 0.093 -2.822 1.357 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.814 -0.783 0.852 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.054 -1.054 -1.481 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.315 -0.978 -0.347 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.194 -2.543 -1.022 1.00 0.00 H new ATOM 247 N ALA A 20 -2.637 -3.853 0.039 1.00 0.00 N ATOM 248 CA ALA A 20 -3.765 -4.706 -0.306 1.00 0.00 C ATOM 249 C ALA A 20 -4.922 -4.482 0.660 1.00 0.00 C ATOM 250 O ALA A 20 -6.077 -4.397 0.250 1.00 0.00 O ATOM 251 CB ALA A 20 -3.345 -6.167 -0.298 1.00 0.00 C ATOM 0 H ALA A 20 -1.780 -4.359 0.263 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.099 -4.445 -1.310 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.199 -6.793 -0.558 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.548 -6.320 -1.026 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.986 -6.437 0.695 1.00 0.00 H new ATOM 257 N ALA A 21 -4.600 -4.369 1.944 1.00 0.00 N ATOM 258 CA ALA A 21 -5.605 -4.110 2.972 1.00 0.00 C ATOM 259 C ALA A 21 -6.279 -2.755 2.753 1.00 0.00 C ATOM 260 O ALA A 21 -7.461 -2.578 3.052 1.00 0.00 O ATOM 261 CB ALA A 21 -4.974 -4.171 4.357 1.00 0.00 C ATOM 0 H ALA A 21 -3.648 -4.453 2.300 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.370 -4.883 2.900 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.735 -3.976 5.112 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.547 -5.161 4.519 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.188 -3.420 4.432 1.00 0.00 H new ATOM 267 N LYS A 22 -5.520 -1.804 2.227 1.00 0.00 N ATOM 268 CA LYS A 22 -6.049 -0.480 1.918 1.00 0.00 C ATOM 269 C LYS A 22 -6.933 -0.538 0.676 1.00 0.00 C ATOM 270 O LYS A 22 -7.907 0.209 0.553 1.00 0.00 O ATOM 271 CB LYS A 22 -4.905 0.509 1.702 1.00 0.00 C ATOM 272 CG LYS A 22 -4.709 1.473 2.860 1.00 0.00 C ATOM 273 CD LYS A 22 -3.324 1.338 3.471 1.00 0.00 C ATOM 274 CE LYS A 22 -3.398 0.862 4.912 1.00 0.00 C ATOM 275 NZ LYS A 22 -3.134 1.966 5.876 1.00 0.00 N ATOM 0 H LYS A 22 -4.532 -1.924 2.004 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.652 -0.142 2.761 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.981 -0.046 1.542 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.096 1.080 0.793 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.856 2.495 2.512 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.464 1.284 3.623 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.733 0.635 2.884 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.811 2.299 3.429 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.384 0.440 5.105 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.673 0.063 5.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.194 1.600 6.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.183 2.352 5.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.841 2.718 5.745 1.00 0.00 H new ATOM 289 N LYS A 23 -6.583 -1.436 -0.236 1.00 0.00 N ATOM 290 CA LYS A 23 -7.355 -1.648 -1.451 1.00 0.00 C ATOM 291 C LYS A 23 -8.766 -2.080 -1.107 1.00 0.00 C ATOM 292 O LYS A 23 -9.744 -1.480 -1.548 1.00 0.00 O ATOM 293 CB LYS A 23 -6.711 -2.740 -2.295 1.00 0.00 C ATOM 294 CG LYS A 23 -5.882 -2.224 -3.441 1.00 0.00 C ATOM 295 CD LYS A 23 -6.113 -3.054 -4.692 1.00 0.00 C ATOM 296 CE LYS A 23 -5.598 -4.475 -4.524 1.00 0.00 C ATOM 297 NZ LYS A 23 -6.700 -5.476 -4.538 1.00 0.00 N ATOM 0 H LYS A 23 -5.761 -2.034 -0.154 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.379 -0.711 -2.007 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.081 -3.356 -1.653 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.494 -3.388 -2.690 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -6.135 -1.182 -3.639 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.826 -2.250 -3.172 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.178 -3.077 -4.922 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.614 -2.583 -5.539 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.893 -4.701 -5.324 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.050 -4.553 -3.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.304 -6.430 -4.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.360 -5.277 -3.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.207 -5.421 -5.444 1.00 0.00 H new ATOM 311 N THR A 24 -8.850 -3.127 -0.309 1.00 0.00 N ATOM 312 CA THR A 24 -10.130 -3.659 0.137 1.00 0.00 C ATOM 313 C THR A 24 -10.898 -2.636 0.977 1.00 0.00 C ATOM 314 O THR A 24 -12.128 -2.597 0.949 1.00 0.00 O ATOM 315 CB THR A 24 -9.939 -4.949 0.948 1.00 0.00 C ATOM 316 OG1 THR A 24 -8.580 -5.390 0.850 1.00 0.00 O ATOM 317 CG2 THR A 24 -10.866 -6.039 0.442 1.00 0.00 C ATOM 0 H THR A 24 -8.040 -3.633 0.049 1.00 0.00 H new ATOM 0 HA THR A 24 -10.712 -3.884 -0.757 1.00 0.00 H new ATOM 0 HB THR A 24 -10.179 -4.740 1.991 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.464 -6.212 1.371 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.716 -6.945 1.029 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.901 -5.711 0.539 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.648 -6.245 -0.606 1.00 0.00 H new ATOM 325 N ALA A 25 -10.166 -1.808 1.714 1.00 0.00 N ATOM 326 CA ALA A 25 -10.779 -0.747 2.506 1.00 0.00 C ATOM 327 C ALA A 25 -11.452 0.272 1.596 1.00 0.00 C ATOM 328 O ALA A 25 -12.576 0.708 1.850 1.00 0.00 O ATOM 329 CB ALA A 25 -9.741 -0.072 3.389 1.00 0.00 C ATOM 0 H ALA A 25 -9.149 -1.850 1.780 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.539 -1.191 3.150 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -10.217 0.716 3.972 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.303 -0.808 4.063 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.958 0.360 2.765 1.00 0.00 H new ATOM 335 N ALA A 26 -10.759 0.640 0.527 1.00 0.00 N ATOM 336 CA ALA A 26 -11.304 1.562 -0.461 1.00 0.00 C ATOM 337 C ALA A 26 -12.447 0.912 -1.224 1.00 0.00 C ATOM 338 O ALA A 26 -13.467 1.541 -1.497 1.00 0.00 O ATOM 339 CB ALA A 26 -10.216 2.005 -1.424 1.00 0.00 C ATOM 0 H ALA A 26 -9.815 0.313 0.321 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.690 2.438 0.061 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.637 2.693 -2.157 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -9.422 2.505 -0.870 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.808 1.134 -1.937 1.00 0.00 H new ATOM 345 N ASP A 27 -12.265 -0.360 -1.548 1.00 0.00 N ATOM 346 CA ASP A 27 -13.264 -1.124 -2.283 1.00 0.00 C ATOM 347 C ASP A 27 -14.562 -1.232 -1.491 1.00 0.00 C ATOM 348 O ASP A 27 -15.645 -1.032 -2.032 1.00 0.00 O ATOM 349 CB ASP A 27 -12.725 -2.518 -2.594 1.00 0.00 C ATOM 350 CG ASP A 27 -13.537 -3.241 -3.649 1.00 0.00 C ATOM 351 OD1 ASP A 27 -14.284 -2.582 -4.398 1.00 0.00 O ATOM 352 OD2 ASP A 27 -13.421 -4.482 -3.742 1.00 0.00 O ATOM 0 H ASP A 27 -11.426 -0.889 -1.311 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.477 -0.602 -3.216 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -11.692 -2.436 -2.931 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -12.716 -3.111 -1.680 1.00 0.00 H new ATOM 357 N ALA A 28 -14.444 -1.543 -0.203 1.00 0.00 N ATOM 358 CA ALA A 28 -15.610 -1.668 0.664 1.00 0.00 C ATOM 359 C ALA A 28 -16.351 -0.339 0.789 1.00 0.00 C ATOM 360 O ALA A 28 -17.584 -0.299 0.765 1.00 0.00 O ATOM 361 CB ALA A 28 -15.197 -2.178 2.033 1.00 0.00 C ATOM 0 H ALA A 28 -13.552 -1.713 0.263 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.291 -2.389 0.212 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.078 -2.266 2.669 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -14.724 -3.155 1.930 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.492 -1.480 2.484 1.00 0.00 H new ATOM 367 N ALA A 29 -15.594 0.746 0.908 1.00 0.00 N ATOM 368 CA ALA A 29 -16.175 2.082 0.998 1.00 0.00 C ATOM 369 C ALA A 29 -16.898 2.444 -0.294 1.00 0.00 C ATOM 370 O ALA A 29 -17.954 3.080 -0.273 1.00 0.00 O ATOM 371 CB ALA A 29 -15.095 3.107 1.309 1.00 0.00 C ATOM 0 H ALA A 29 -14.575 0.727 0.945 1.00 0.00 H new ATOM 0 HA ALA A 29 -16.904 2.087 1.809 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -15.542 4.099 1.373 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -14.622 2.860 2.259 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -14.346 3.098 0.517 1.00 0.00 H new ATOM 377 N ALA A 30 -16.323 2.026 -1.416 1.00 0.00 N ATOM 378 CA ALA A 30 -16.918 2.266 -2.726 1.00 0.00 C ATOM 379 C ALA A 30 -18.131 1.371 -2.947 1.00 0.00 C ATOM 380 O ALA A 30 -19.113 1.782 -3.565 1.00 0.00 O ATOM 381 CB ALA A 30 -15.893 2.041 -3.828 1.00 0.00 C ATOM 0 H ALA A 30 -15.440 1.516 -1.444 1.00 0.00 H new ATOM 0 HA ALA A 30 -17.247 3.305 -2.759 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -16.355 2.225 -4.798 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -15.055 2.724 -3.690 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -15.534 1.013 -3.786 1.00 0.00 H new ATOM 387 N ALA A 31 -18.050 0.139 -2.456 1.00 0.00 N ATOM 388 CA ALA A 31 -19.162 -0.797 -2.544 1.00 0.00 C ATOM 389 C ALA A 31 -20.346 -0.294 -1.728 1.00 0.00 C ATOM 390 O ALA A 31 -21.501 -0.406 -2.146 1.00 0.00 O ATOM 391 CB ALA A 31 -18.734 -2.180 -2.073 1.00 0.00 C ATOM 0 H ALA A 31 -17.222 -0.234 -1.992 1.00 0.00 H new ATOM 0 HA ALA A 31 -19.470 -0.871 -3.587 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -19.578 -2.866 -2.146 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -17.918 -2.541 -2.699 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -18.400 -2.124 -1.037 1.00 0.00 H new ATOM 397 N ALA A 32 -20.054 0.273 -0.568 1.00 0.00 N ATOM 398 CA ALA A 32 -21.078 0.859 0.281 1.00 0.00 C ATOM 399 C ALA A 32 -21.202 2.352 -0.001 1.00 0.00 C ATOM 400 O ALA A 32 -21.238 3.172 0.916 1.00 0.00 O ATOM 401 CB ALA A 32 -20.758 0.605 1.746 1.00 0.00 C ATOM 0 H ALA A 32 -19.108 0.340 -0.191 1.00 0.00 H new ATOM 0 HA ALA A 32 -22.036 0.389 0.058 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -21.533 1.049 2.370 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -20.716 -0.469 1.928 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -19.795 1.052 1.991 1.00 0.00 H new ATOM 407 N ALA A 33 -21.253 2.695 -1.283 1.00 0.00 N ATOM 408 CA ALA A 33 -21.370 4.084 -1.711 1.00 0.00 C ATOM 409 C ALA A 33 -22.664 4.702 -1.199 1.00 0.00 C ATOM 410 O ALA A 33 -22.696 5.861 -0.789 1.00 0.00 O ATOM 411 CB ALA A 33 -21.314 4.176 -3.226 1.00 0.00 C ATOM 0 H ALA A 33 -21.215 2.024 -2.050 1.00 0.00 H new ATOM 0 HA ALA A 33 -20.532 4.640 -1.290 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -21.403 5.219 -3.531 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -20.365 3.774 -3.580 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -22.134 3.601 -3.656 1.00 0.00 H new ATOM 417 N ALA A 34 -23.732 3.918 -1.224 1.00 0.00 N ATOM 418 CA ALA A 34 -25.026 4.375 -0.753 1.00 0.00 C ATOM 419 C ALA A 34 -25.606 3.377 0.241 1.00 0.00 C ATOM 420 O ALA A 34 -26.797 3.054 0.204 1.00 0.00 O ATOM 421 CB ALA A 34 -25.970 4.588 -1.927 1.00 0.00 C ATOM 0 H ALA A 34 -23.725 2.958 -1.568 1.00 0.00 H new ATOM 0 HA ALA A 34 -24.900 5.330 -0.243 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -26.937 4.931 -1.559 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -25.551 5.337 -2.599 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -26.099 3.649 -2.465 1.00 0.00 H new ATOM 427 N ALA A 35 -24.748 2.880 1.116 1.00 0.00 N ATOM 428 CA ALA A 35 -25.142 1.915 2.128 1.00 0.00 C ATOM 429 C ALA A 35 -24.375 2.177 3.413 1.00 0.00 C ATOM 430 O ALA A 35 -23.247 2.713 3.330 1.00 0.00 O ATOM 431 CB ALA A 35 -24.890 0.496 1.638 1.00 0.00 C ATOM 432 OXT ALA A 35 -24.903 1.871 4.499 1.00 0.00 O ATOM 0 H ALA A 35 -23.760 3.134 1.145 1.00 0.00 H new ATOM 0 HA ALA A 35 -26.209 2.023 2.324 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -25.191 -0.214 2.409 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -25.469 0.316 0.732 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -23.829 0.369 1.422 1.00 0.00 H new TER 438 ALA A 35