USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 222 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -121:sc= 0.0888 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 MET CE :methyl -157:sc= -0.0835 (180deg=-0.479) USER MOD Single : A 4 ASN : amide:sc= -2.09! C(o=-2.1!,f=-5.1!) USER MOD Single : A 12 LYS NZ :NH3+ -119:sc= 1.19 (180deg=-0.479) USER MOD Single : A 13 THR OG1 : rot 84:sc= 0.256 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 80:sc= 0.204 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 16.364 -1.788 -17.163 1.00 0.00 N ATOM 2 CA GLY A 1 17.700 -1.467 -16.615 1.00 0.00 C ATOM 3 C GLY A 1 18.543 -2.708 -16.423 1.00 0.00 C ATOM 4 O GLY A 1 18.153 -3.799 -16.845 1.00 0.00 O ATOM 0 H1 GLY A 1 16.230 -1.290 -18.066 1.00 0.00 H new ATOM 0 H2 GLY A 1 16.290 -2.814 -17.319 1.00 0.00 H new ATOM 0 H3 GLY A 1 15.631 -1.486 -16.490 1.00 0.00 H new ATOM 0 HA2 GLY A 1 18.213 -0.780 -17.288 1.00 0.00 H new ATOM 0 HA3 GLY A 1 17.587 -0.953 -15.660 1.00 0.00 H new ATOM 10 N SER A 2 19.700 -2.543 -15.798 1.00 0.00 N ATOM 11 CA SER A 2 20.604 -3.653 -15.552 1.00 0.00 C ATOM 12 C SER A 2 20.199 -4.408 -14.288 1.00 0.00 C ATOM 13 O SER A 2 20.581 -5.563 -14.088 1.00 0.00 O ATOM 14 CB SER A 2 22.040 -3.139 -15.437 1.00 0.00 C ATOM 15 OG SER A 2 22.327 -2.193 -16.460 1.00 0.00 O ATOM 0 H SER A 2 20.035 -1.644 -15.451 1.00 0.00 H new ATOM 0 HA SER A 2 20.545 -4.346 -16.391 1.00 0.00 H new ATOM 0 HB2 SER A 2 22.188 -2.679 -14.460 1.00 0.00 H new ATOM 0 HB3 SER A 2 22.736 -3.975 -15.505 1.00 0.00 H new ATOM 0 HG SER A 2 23.250 -1.878 -16.364 1.00 0.00 H new ATOM 21 N MET A 3 19.422 -3.750 -13.439 1.00 0.00 N ATOM 22 CA MET A 3 18.878 -4.396 -12.259 1.00 0.00 C ATOM 23 C MET A 3 17.631 -5.186 -12.634 1.00 0.00 C ATOM 24 O MET A 3 17.157 -5.109 -13.771 1.00 0.00 O ATOM 25 CB MET A 3 18.550 -3.363 -11.179 1.00 0.00 C ATOM 26 CG MET A 3 17.316 -2.527 -11.470 1.00 0.00 C ATOM 27 SD MET A 3 17.719 -0.975 -12.292 1.00 0.00 S ATOM 28 CE MET A 3 18.528 -0.083 -10.962 1.00 0.00 C ATOM 0 H MET A 3 19.156 -2.771 -13.547 1.00 0.00 H new ATOM 0 HA MET A 3 19.626 -5.080 -11.857 1.00 0.00 H new ATOM 0 HB2 MET A 3 18.409 -3.879 -10.229 1.00 0.00 H new ATOM 0 HB3 MET A 3 19.405 -2.698 -11.057 1.00 0.00 H new ATOM 0 HG2 MET A 3 16.631 -3.100 -12.096 1.00 0.00 H new ATOM 0 HG3 MET A 3 16.794 -2.316 -10.536 1.00 0.00 H new ATOM 0 HE1 MET A 3 18.471 0.988 -11.155 1.00 0.00 H new ATOM 0 HE2 MET A 3 18.032 -0.309 -10.018 1.00 0.00 H new ATOM 0 HE3 MET A 3 19.574 -0.386 -10.904 1.00 0.00 H new ATOM 38 N ASN A 4 17.101 -5.941 -11.694 1.00 0.00 N ATOM 39 CA ASN A 4 15.933 -6.760 -11.961 1.00 0.00 C ATOM 40 C ASN A 4 14.694 -6.159 -11.314 1.00 0.00 C ATOM 41 O ASN A 4 14.698 -5.837 -10.126 1.00 0.00 O ATOM 42 CB ASN A 4 16.149 -8.184 -11.451 1.00 0.00 C ATOM 43 CG ASN A 4 15.492 -9.231 -12.328 1.00 0.00 C ATOM 44 OD1 ASN A 4 14.816 -8.912 -13.309 1.00 0.00 O ATOM 45 ND2 ASN A 4 15.678 -10.495 -11.974 1.00 0.00 N ATOM 0 H ASN A 4 17.458 -6.006 -10.741 1.00 0.00 H new ATOM 0 HA ASN A 4 15.782 -6.791 -13.040 1.00 0.00 H new ATOM 0 HB2 ASN A 4 17.219 -8.385 -11.393 1.00 0.00 H new ATOM 0 HB3 ASN A 4 15.754 -8.266 -10.438 1.00 0.00 H new ATOM 0 HD21 ASN A 4 15.255 -11.245 -12.520 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.244 -10.717 -11.155 1.00 0.00 H new ATOM 52 N ALA A 5 13.638 -6.010 -12.097 1.00 0.00 N ATOM 53 CA ALA A 5 12.386 -5.463 -11.591 1.00 0.00 C ATOM 54 C ALA A 5 11.616 -6.502 -10.762 1.00 0.00 C ATOM 55 O ALA A 5 11.207 -6.203 -9.641 1.00 0.00 O ATOM 56 CB ALA A 5 11.531 -4.914 -12.730 1.00 0.00 C ATOM 0 H ALA A 5 13.621 -6.260 -13.086 1.00 0.00 H new ATOM 0 HA ALA A 5 12.628 -4.633 -10.927 1.00 0.00 H new ATOM 0 HB1 ALA A 5 10.602 -4.511 -12.326 1.00 0.00 H new ATOM 0 HB2 ALA A 5 12.076 -4.123 -13.245 1.00 0.00 H new ATOM 0 HB3 ALA A 5 11.304 -5.715 -13.433 1.00 0.00 H new ATOM 62 N PRO A 6 11.426 -7.749 -11.268 1.00 0.00 N ATOM 63 CA PRO A 6 10.737 -8.805 -10.505 1.00 0.00 C ATOM 64 C PRO A 6 11.453 -9.158 -9.200 1.00 0.00 C ATOM 65 O PRO A 6 10.877 -9.793 -8.318 1.00 0.00 O ATOM 66 CB PRO A 6 10.745 -10.012 -11.450 1.00 0.00 C ATOM 67 CG PRO A 6 10.953 -9.441 -12.807 1.00 0.00 C ATOM 68 CD PRO A 6 11.817 -8.231 -12.610 1.00 0.00 C ATOM 0 HA PRO A 6 9.739 -8.485 -10.207 1.00 0.00 H new ATOM 0 HB2 PRO A 6 11.540 -10.711 -11.190 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.806 -10.563 -11.394 1.00 0.00 H new ATOM 0 HG2 PRO A 6 11.435 -10.163 -13.466 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.003 -9.173 -13.269 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.877 -8.482 -12.654 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.635 -7.478 -13.377 1.00 0.00 H new ATOM 76 N ALA A 7 12.706 -8.734 -9.076 1.00 0.00 N ATOM 77 CA ALA A 7 13.494 -8.997 -7.875 1.00 0.00 C ATOM 78 C ALA A 7 12.971 -8.185 -6.693 1.00 0.00 C ATOM 79 O ALA A 7 13.276 -8.481 -5.538 1.00 0.00 O ATOM 80 CB ALA A 7 14.962 -8.682 -8.124 1.00 0.00 C ATOM 0 H ALA A 7 13.200 -8.205 -9.795 1.00 0.00 H new ATOM 0 HA ALA A 7 13.399 -10.055 -7.631 1.00 0.00 H new ATOM 0 HB1 ALA A 7 15.536 -8.883 -7.219 1.00 0.00 H new ATOM 0 HB2 ALA A 7 15.335 -9.305 -8.937 1.00 0.00 H new ATOM 0 HB3 ALA A 7 15.068 -7.631 -8.395 1.00 0.00 H new ATOM 86 N ARG A 8 12.176 -7.165 -6.989 1.00 0.00 N ATOM 87 CA ARG A 8 11.605 -6.320 -5.954 1.00 0.00 C ATOM 88 C ARG A 8 10.387 -6.978 -5.319 1.00 0.00 C ATOM 89 O ARG A 8 9.981 -6.605 -4.224 1.00 0.00 O ATOM 90 CB ARG A 8 11.208 -4.964 -6.541 1.00 0.00 C ATOM 91 CG ARG A 8 12.372 -4.003 -6.703 1.00 0.00 C ATOM 92 CD ARG A 8 11.970 -2.581 -6.343 1.00 0.00 C ATOM 93 NE ARG A 8 13.005 -1.904 -5.567 1.00 0.00 N ATOM 94 CZ ARG A 8 13.385 -0.647 -5.766 1.00 0.00 C ATOM 95 NH1 ARG A 8 12.816 0.089 -6.715 1.00 0.00 N ATOM 96 NH2 ARG A 8 14.356 -0.135 -5.026 1.00 0.00 N ATOM 0 H ARG A 8 11.913 -6.904 -7.939 1.00 0.00 H new ATOM 0 HA ARG A 8 12.362 -6.175 -5.183 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.741 -5.122 -7.513 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.457 -4.506 -5.897 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.199 -4.321 -6.069 1.00 0.00 H new ATOM 0 HG3 ARG A 8 12.730 -4.032 -7.732 1.00 0.00 H new ATOM 0 HD2 ARG A 8 11.773 -2.017 -7.255 1.00 0.00 H new ATOM 0 HD3 ARG A 8 11.042 -2.599 -5.772 1.00 0.00 H new ATOM 0 HE ARG A 8 13.466 -2.430 -4.824 1.00 0.00 H new ATOM 0 HH11 ARG A 8 12.081 -0.311 -7.298 1.00 0.00 H new ATOM 0 HH12 ARG A 8 13.115 1.053 -6.860 1.00 0.00 H new ATOM 0 HH21 ARG A 8 14.806 -0.705 -4.310 1.00 0.00 H new ATOM 0 HH22 ARG A 8 14.654 0.829 -5.172 1.00 0.00 H new ATOM 110 N ALA A 9 9.825 -7.970 -6.006 1.00 0.00 N ATOM 111 CA ALA A 9 8.585 -8.613 -5.575 1.00 0.00 C ATOM 112 C ALA A 9 8.699 -9.182 -4.163 1.00 0.00 C ATOM 113 O ALA A 9 7.849 -8.916 -3.312 1.00 0.00 O ATOM 114 CB ALA A 9 8.189 -9.709 -6.553 1.00 0.00 C ATOM 0 H ALA A 9 10.212 -8.349 -6.870 1.00 0.00 H new ATOM 0 HA ALA A 9 7.809 -7.848 -5.560 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.264 -10.178 -6.218 1.00 0.00 H new ATOM 0 HB2 ALA A 9 8.040 -9.277 -7.543 1.00 0.00 H new ATOM 0 HB3 ALA A 9 8.980 -10.458 -6.600 1.00 0.00 H new ATOM 120 N ALA A 10 9.757 -9.950 -3.918 1.00 0.00 N ATOM 121 CA ALA A 10 9.965 -10.576 -2.614 1.00 0.00 C ATOM 122 C ALA A 10 10.203 -9.539 -1.519 1.00 0.00 C ATOM 123 O ALA A 10 9.945 -9.797 -0.344 1.00 0.00 O ATOM 124 CB ALA A 10 11.129 -11.554 -2.674 1.00 0.00 C ATOM 0 H ALA A 10 10.484 -10.154 -4.604 1.00 0.00 H new ATOM 0 HA ALA A 10 9.054 -11.120 -2.363 1.00 0.00 H new ATOM 0 HB1 ALA A 10 11.271 -12.012 -1.695 1.00 0.00 H new ATOM 0 HB2 ALA A 10 10.915 -12.330 -3.409 1.00 0.00 H new ATOM 0 HB3 ALA A 10 12.036 -11.022 -2.961 1.00 0.00 H new ATOM 130 N ALA A 11 10.685 -8.368 -1.905 1.00 0.00 N ATOM 131 CA ALA A 11 10.962 -7.306 -0.950 1.00 0.00 C ATOM 132 C ALA A 11 9.741 -6.411 -0.767 1.00 0.00 C ATOM 133 O ALA A 11 9.616 -5.705 0.233 1.00 0.00 O ATOM 134 CB ALA A 11 12.155 -6.486 -1.414 1.00 0.00 C ATOM 0 H ALA A 11 10.893 -8.129 -2.874 1.00 0.00 H new ATOM 0 HA ALA A 11 11.198 -7.759 0.013 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.355 -5.694 -0.693 1.00 0.00 H new ATOM 0 HB2 ALA A 11 13.030 -7.131 -1.496 1.00 0.00 H new ATOM 0 HB3 ALA A 11 11.937 -6.045 -2.387 1.00 0.00 H new ATOM 140 N LYS A 12 8.838 -6.459 -1.736 1.00 0.00 N ATOM 141 CA LYS A 12 7.656 -5.609 -1.737 1.00 0.00 C ATOM 142 C LYS A 12 6.565 -6.153 -0.831 1.00 0.00 C ATOM 143 O LYS A 12 5.797 -5.384 -0.260 1.00 0.00 O ATOM 144 CB LYS A 12 7.101 -5.481 -3.153 1.00 0.00 C ATOM 145 CG LYS A 12 7.658 -4.301 -3.924 1.00 0.00 C ATOM 146 CD LYS A 12 6.864 -4.045 -5.194 1.00 0.00 C ATOM 147 CE LYS A 12 6.662 -2.557 -5.440 1.00 0.00 C ATOM 148 NZ LYS A 12 5.768 -1.946 -4.424 1.00 0.00 N ATOM 0 H LYS A 12 8.903 -7.084 -2.539 1.00 0.00 H new ATOM 0 HA LYS A 12 7.963 -4.633 -1.361 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.318 -6.397 -3.702 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.016 -5.390 -3.101 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.638 -3.411 -3.295 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.701 -4.489 -4.177 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.384 -4.487 -6.044 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.894 -4.537 -5.122 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.628 -2.052 -5.425 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.239 -2.407 -6.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.926 -1.555 -4.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.477 -2.671 -3.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.274 -1.184 -3.929 1.00 0.00 H new ATOM 162 N THR A 13 6.525 -7.474 -0.692 1.00 0.00 N ATOM 163 CA THR A 13 5.412 -8.170 -0.047 1.00 0.00 C ATOM 164 C THR A 13 5.001 -7.551 1.293 1.00 0.00 C ATOM 165 O THR A 13 3.817 -7.313 1.525 1.00 0.00 O ATOM 166 CB THR A 13 5.757 -9.653 0.161 1.00 0.00 C ATOM 167 OG1 THR A 13 6.883 -10.009 -0.658 1.00 0.00 O ATOM 168 CG2 THR A 13 4.568 -10.539 -0.178 1.00 0.00 C ATOM 0 H THR A 13 7.263 -8.095 -1.023 1.00 0.00 H new ATOM 0 HA THR A 13 4.562 -8.069 -0.721 1.00 0.00 H new ATOM 0 HB THR A 13 6.009 -9.805 1.210 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.713 -9.774 -0.193 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.837 -11.584 -0.023 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.727 -10.281 0.466 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.287 -10.388 -1.220 1.00 0.00 H new ATOM 176 N ALA A 14 5.972 -7.272 2.158 1.00 0.00 N ATOM 177 CA ALA A 14 5.680 -6.729 3.483 1.00 0.00 C ATOM 178 C ALA A 14 4.945 -5.391 3.391 1.00 0.00 C ATOM 179 O ALA A 14 3.922 -5.190 4.046 1.00 0.00 O ATOM 180 CB ALA A 14 6.957 -6.570 4.290 1.00 0.00 C ATOM 0 H ALA A 14 6.964 -7.412 1.967 1.00 0.00 H new ATOM 0 HA ALA A 14 5.027 -7.438 3.991 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.718 -6.164 5.273 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.438 -7.541 4.405 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.633 -5.890 3.771 1.00 0.00 H new ATOM 186 N ALA A 15 5.456 -4.492 2.561 1.00 0.00 N ATOM 187 CA ALA A 15 4.881 -3.157 2.435 1.00 0.00 C ATOM 188 C ALA A 15 3.632 -3.179 1.566 1.00 0.00 C ATOM 189 O ALA A 15 2.661 -2.472 1.833 1.00 0.00 O ATOM 190 CB ALA A 15 5.909 -2.194 1.861 1.00 0.00 C ATOM 0 H ALA A 15 6.266 -4.661 1.965 1.00 0.00 H new ATOM 0 HA ALA A 15 4.594 -2.815 3.429 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.468 -1.201 1.772 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.774 -2.148 2.523 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.223 -2.541 0.877 1.00 0.00 H new ATOM 196 N ASP A 16 3.660 -4.003 0.529 1.00 0.00 N ATOM 197 CA ASP A 16 2.557 -4.096 -0.421 1.00 0.00 C ATOM 198 C ASP A 16 1.317 -4.666 0.247 1.00 0.00 C ATOM 199 O ASP A 16 0.201 -4.222 -0.016 1.00 0.00 O ATOM 200 CB ASP A 16 2.950 -4.966 -1.619 1.00 0.00 C ATOM 201 CG ASP A 16 3.440 -4.148 -2.800 1.00 0.00 C ATOM 202 OD1 ASP A 16 4.217 -3.190 -2.590 1.00 0.00 O ATOM 203 OD2 ASP A 16 3.057 -4.464 -3.947 1.00 0.00 O ATOM 0 H ASP A 16 4.442 -4.624 0.321 1.00 0.00 H new ATOM 0 HA ASP A 16 2.332 -3.090 -0.774 1.00 0.00 H new ATOM 0 HB2 ASP A 16 3.731 -5.663 -1.316 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.092 -5.563 -1.927 1.00 0.00 H new ATOM 208 N ALA A 17 1.521 -5.635 1.132 1.00 0.00 N ATOM 209 CA ALA A 17 0.415 -6.264 1.845 1.00 0.00 C ATOM 210 C ALA A 17 -0.342 -5.246 2.693 1.00 0.00 C ATOM 211 O ALA A 17 -1.559 -5.353 2.867 1.00 0.00 O ATOM 212 CB ALA A 17 0.923 -7.404 2.713 1.00 0.00 C ATOM 0 H ALA A 17 2.442 -6.002 1.373 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.276 -6.668 1.106 1.00 0.00 H new ATOM 0 HB1 ALA A 17 0.085 -7.863 3.238 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.410 -8.150 2.085 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.639 -7.018 3.439 1.00 0.00 H new ATOM 218 N LEU A 18 0.376 -4.258 3.210 1.00 0.00 N ATOM 219 CA LEU A 18 -0.242 -3.207 4.005 1.00 0.00 C ATOM 220 C LEU A 18 -1.187 -2.380 3.135 1.00 0.00 C ATOM 221 O LEU A 18 -2.329 -2.117 3.516 1.00 0.00 O ATOM 222 CB LEU A 18 0.833 -2.314 4.633 1.00 0.00 C ATOM 223 CG LEU A 18 0.448 -0.840 4.808 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.182 -0.524 6.269 1.00 0.00 C ATOM 225 CD2 LEU A 18 1.539 0.065 4.255 1.00 0.00 C ATOM 0 H LEU A 18 1.385 -4.163 3.093 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.820 -3.665 4.808 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.094 -2.722 5.610 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.730 -2.366 4.016 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.469 -0.657 4.248 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.089 0.527 6.370 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.635 -1.147 6.633 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.080 -0.725 6.854 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.249 1.107 4.388 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.472 -0.123 4.787 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.679 -0.140 3.194 1.00 0.00 H new ATOM 237 N ALA A 19 -0.708 -1.999 1.956 1.00 0.00 N ATOM 238 CA ALA A 19 -1.508 -1.223 1.018 1.00 0.00 C ATOM 239 C ALA A 19 -2.666 -2.059 0.488 1.00 0.00 C ATOM 240 O ALA A 19 -3.768 -1.554 0.270 1.00 0.00 O ATOM 241 CB ALA A 19 -0.637 -0.724 -0.128 1.00 0.00 C ATOM 0 H ALA A 19 0.233 -2.216 1.627 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.921 -0.360 1.540 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.246 -0.145 -0.823 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.159 -0.094 0.268 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.200 -1.575 -0.651 1.00 0.00 H new ATOM 247 N ALA A 20 -2.404 -3.346 0.302 1.00 0.00 N ATOM 248 CA ALA A 20 -3.407 -4.286 -0.174 1.00 0.00 C ATOM 249 C ALA A 20 -4.603 -4.345 0.771 1.00 0.00 C ATOM 250 O ALA A 20 -5.742 -4.494 0.332 1.00 0.00 O ATOM 251 CB ALA A 20 -2.791 -5.670 -0.336 1.00 0.00 C ATOM 0 H ALA A 20 -1.491 -3.766 0.477 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.764 -3.939 -1.143 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.550 -6.367 -0.693 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.974 -5.623 -1.056 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.407 -6.012 0.625 1.00 0.00 H new ATOM 257 N ALA A 21 -4.336 -4.218 2.067 1.00 0.00 N ATOM 258 CA ALA A 21 -5.387 -4.252 3.076 1.00 0.00 C ATOM 259 C ALA A 21 -6.218 -2.974 3.043 1.00 0.00 C ATOM 260 O ALA A 21 -7.425 -2.993 3.290 1.00 0.00 O ATOM 261 CB ALA A 21 -4.782 -4.455 4.457 1.00 0.00 C ATOM 0 H ALA A 21 -3.397 -4.090 2.443 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.047 -5.090 2.853 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.577 -4.479 5.203 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.235 -5.398 4.480 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.100 -3.634 4.680 1.00 0.00 H new ATOM 267 N LYS A 22 -5.566 -1.864 2.725 1.00 0.00 N ATOM 268 CA LYS A 22 -6.247 -0.579 2.646 1.00 0.00 C ATOM 269 C LYS A 22 -7.167 -0.536 1.434 1.00 0.00 C ATOM 270 O LYS A 22 -8.289 -0.029 1.509 1.00 0.00 O ATOM 271 CB LYS A 22 -5.230 0.563 2.565 1.00 0.00 C ATOM 272 CG LYS A 22 -4.289 0.636 3.756 1.00 0.00 C ATOM 273 CD LYS A 22 -2.921 1.156 3.344 1.00 0.00 C ATOM 274 CE LYS A 22 -2.430 2.237 4.293 1.00 0.00 C ATOM 275 NZ LYS A 22 -1.770 3.353 3.567 1.00 0.00 N ATOM 0 H LYS A 22 -4.568 -1.827 2.518 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.846 -0.456 3.548 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.641 0.447 1.655 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.766 1.508 2.480 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.714 1.288 4.519 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.186 -0.353 4.203 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.207 0.333 3.327 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.972 1.555 2.331 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.271 2.625 4.868 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.729 1.803 5.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.449 4.069 4.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.952 2.988 3.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.446 3.784 2.904 1.00 0.00 H new ATOM 289 N LYS A 23 -6.692 -1.090 0.326 1.00 0.00 N ATOM 290 CA LYS A 23 -7.447 -1.097 -0.919 1.00 0.00 C ATOM 291 C LYS A 23 -8.779 -1.825 -0.760 1.00 0.00 C ATOM 292 O LYS A 23 -9.794 -1.392 -1.301 1.00 0.00 O ATOM 293 CB LYS A 23 -6.629 -1.758 -2.028 1.00 0.00 C ATOM 294 CG LYS A 23 -5.438 -0.936 -2.482 1.00 0.00 C ATOM 295 CD LYS A 23 -4.519 -1.746 -3.381 1.00 0.00 C ATOM 296 CE LYS A 23 -4.035 -0.931 -4.568 1.00 0.00 C ATOM 297 NZ LYS A 23 -4.710 -1.329 -5.833 1.00 0.00 N ATOM 0 H LYS A 23 -5.780 -1.543 0.265 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.654 -0.061 -1.187 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.277 -2.728 -1.678 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.278 -1.944 -2.884 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.786 -0.052 -3.016 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.883 -0.585 -1.612 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.662 -2.095 -2.805 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.046 -2.631 -3.738 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.216 0.127 -4.379 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.958 -1.056 -4.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.350 -0.748 -6.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.517 -2.332 -6.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.736 -1.186 -5.739 1.00 0.00 H new ATOM 311 N THR A 24 -8.774 -2.917 -0.002 1.00 0.00 N ATOM 312 CA THR A 24 -9.975 -3.720 0.185 1.00 0.00 C ATOM 313 C THR A 24 -11.066 -2.922 0.900 1.00 0.00 C ATOM 314 O THR A 24 -12.241 -3.006 0.549 1.00 0.00 O ATOM 315 CB THR A 24 -9.666 -4.997 0.990 1.00 0.00 C ATOM 316 OG1 THR A 24 -8.252 -5.119 1.182 1.00 0.00 O ATOM 317 CG2 THR A 24 -10.189 -6.232 0.276 1.00 0.00 C ATOM 0 H THR A 24 -7.952 -3.265 0.492 1.00 0.00 H new ATOM 0 HA THR A 24 -10.333 -4.001 -0.805 1.00 0.00 H new ATOM 0 HB THR A 24 -10.164 -4.919 1.956 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.971 -4.539 1.921 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.957 -7.119 0.866 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.269 -6.151 0.152 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.716 -6.314 -0.703 1.00 0.00 H new ATOM 325 N ALA A 25 -10.660 -2.133 1.889 1.00 0.00 N ATOM 326 CA ALA A 25 -11.598 -1.317 2.647 1.00 0.00 C ATOM 327 C ALA A 25 -12.120 -0.169 1.794 1.00 0.00 C ATOM 328 O ALA A 25 -13.317 0.127 1.789 1.00 0.00 O ATOM 329 CB ALA A 25 -10.934 -0.786 3.911 1.00 0.00 C ATOM 0 H ALA A 25 -9.688 -2.042 2.183 1.00 0.00 H new ATOM 0 HA ALA A 25 -12.445 -1.940 2.935 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -11.646 -0.178 4.468 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -10.609 -1.622 4.530 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -10.071 -0.178 3.641 1.00 0.00 H new ATOM 335 N ALA A 26 -11.214 0.461 1.060 1.00 0.00 N ATOM 336 CA ALA A 26 -11.564 1.580 0.199 1.00 0.00 C ATOM 337 C ALA A 26 -12.493 1.136 -0.927 1.00 0.00 C ATOM 338 O ALA A 26 -13.506 1.780 -1.198 1.00 0.00 O ATOM 339 CB ALA A 26 -10.304 2.218 -0.368 1.00 0.00 C ATOM 0 H ALA A 26 -10.225 0.213 1.044 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.095 2.320 0.798 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.577 3.055 -1.011 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -9.679 2.578 0.449 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.752 1.479 -0.949 1.00 0.00 H new ATOM 345 N ASP A 27 -12.150 0.024 -1.565 1.00 0.00 N ATOM 346 CA ASP A 27 -12.936 -0.507 -2.674 1.00 0.00 C ATOM 347 C ASP A 27 -14.343 -0.878 -2.220 1.00 0.00 C ATOM 348 O ASP A 27 -15.326 -0.573 -2.898 1.00 0.00 O ATOM 349 CB ASP A 27 -12.245 -1.733 -3.274 1.00 0.00 C ATOM 350 CG ASP A 27 -13.095 -2.426 -4.320 1.00 0.00 C ATOM 351 OD1 ASP A 27 -13.232 -1.881 -5.434 1.00 0.00 O ATOM 352 OD2 ASP A 27 -13.630 -3.515 -4.035 1.00 0.00 O ATOM 0 H ASP A 27 -11.327 -0.532 -1.332 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.013 0.271 -3.434 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -11.299 -1.429 -3.722 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -12.008 -2.438 -2.478 1.00 0.00 H new ATOM 357 N ALA A 28 -14.428 -1.523 -1.061 1.00 0.00 N ATOM 358 CA ALA A 28 -15.709 -1.942 -0.508 1.00 0.00 C ATOM 359 C ALA A 28 -16.619 -0.745 -0.262 1.00 0.00 C ATOM 360 O ALA A 28 -17.788 -0.748 -0.660 1.00 0.00 O ATOM 361 CB ALA A 28 -15.493 -2.718 0.781 1.00 0.00 C ATOM 0 H ALA A 28 -13.622 -1.767 -0.486 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.198 -2.591 -1.234 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.457 -3.026 1.186 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -14.886 -3.600 0.577 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.981 -2.085 1.505 1.00 0.00 H new ATOM 367 N ALA A 29 -16.071 0.282 0.378 1.00 0.00 N ATOM 368 CA ALA A 29 -16.827 1.491 0.681 1.00 0.00 C ATOM 369 C ALA A 29 -17.266 2.195 -0.596 1.00 0.00 C ATOM 370 O ALA A 29 -18.414 2.620 -0.720 1.00 0.00 O ATOM 371 CB ALA A 29 -15.998 2.428 1.545 1.00 0.00 C ATOM 0 H ALA A 29 -15.103 0.301 0.698 1.00 0.00 H new ATOM 0 HA ALA A 29 -17.722 1.203 1.233 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -16.575 3.327 1.764 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -15.738 1.928 2.478 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -15.087 2.702 1.014 1.00 0.00 H new ATOM 377 N ALA A 30 -16.349 2.294 -1.552 1.00 0.00 N ATOM 378 CA ALA A 30 -16.625 2.964 -2.815 1.00 0.00 C ATOM 379 C ALA A 30 -17.710 2.240 -3.609 1.00 0.00 C ATOM 380 O ALA A 30 -18.501 2.872 -4.309 1.00 0.00 O ATOM 381 CB ALA A 30 -15.353 3.067 -3.641 1.00 0.00 C ATOM 0 H ALA A 30 -15.405 1.917 -1.474 1.00 0.00 H new ATOM 0 HA ALA A 30 -16.990 3.966 -2.588 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -15.571 3.570 -4.583 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -14.606 3.638 -3.089 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -14.969 2.067 -3.843 1.00 0.00 H new ATOM 387 N ALA A 31 -17.746 0.918 -3.489 1.00 0.00 N ATOM 388 CA ALA A 31 -18.717 0.110 -4.218 1.00 0.00 C ATOM 389 C ALA A 31 -20.140 0.414 -3.767 1.00 0.00 C ATOM 390 O ALA A 31 -21.036 0.607 -4.590 1.00 0.00 O ATOM 391 CB ALA A 31 -18.412 -1.369 -4.043 1.00 0.00 C ATOM 0 H ALA A 31 -17.114 0.383 -2.894 1.00 0.00 H new ATOM 0 HA ALA A 31 -18.638 0.364 -5.275 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -19.145 -1.959 -4.593 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -17.414 -1.582 -4.425 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -18.458 -1.627 -2.985 1.00 0.00 H new ATOM 397 N ALA A 32 -20.343 0.488 -2.456 1.00 0.00 N ATOM 398 CA ALA A 32 -21.675 0.708 -1.904 1.00 0.00 C ATOM 399 C ALA A 32 -22.117 2.159 -2.077 1.00 0.00 C ATOM 400 O ALA A 32 -23.301 2.483 -1.942 1.00 0.00 O ATOM 401 CB ALA A 32 -21.709 0.310 -0.439 1.00 0.00 C ATOM 0 H ALA A 32 -19.605 0.399 -1.758 1.00 0.00 H new ATOM 0 HA ALA A 32 -22.376 0.081 -2.455 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -22.709 0.479 -0.039 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -21.453 -0.745 -0.343 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -20.989 0.910 0.118 1.00 0.00 H new ATOM 407 N ALA A 33 -21.164 3.027 -2.390 1.00 0.00 N ATOM 408 CA ALA A 33 -21.457 4.440 -2.600 1.00 0.00 C ATOM 409 C ALA A 33 -22.070 4.674 -3.975 1.00 0.00 C ATOM 410 O ALA A 33 -22.639 5.731 -4.237 1.00 0.00 O ATOM 411 CB ALA A 33 -20.195 5.271 -2.437 1.00 0.00 C ATOM 0 H ALA A 33 -20.181 2.778 -2.504 1.00 0.00 H new ATOM 0 HA ALA A 33 -22.183 4.750 -1.848 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -20.429 6.323 -2.597 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -19.798 5.136 -1.431 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -19.451 4.950 -3.166 1.00 0.00 H new ATOM 417 N ALA A 34 -21.964 3.675 -4.845 1.00 0.00 N ATOM 418 CA ALA A 34 -22.496 3.777 -6.197 1.00 0.00 C ATOM 419 C ALA A 34 -23.869 3.114 -6.295 1.00 0.00 C ATOM 420 O ALA A 34 -24.227 2.552 -7.332 1.00 0.00 O ATOM 421 CB ALA A 34 -21.531 3.147 -7.192 1.00 0.00 C ATOM 0 H ALA A 34 -21.513 2.784 -4.636 1.00 0.00 H new ATOM 0 HA ALA A 34 -22.612 4.833 -6.439 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -21.941 3.230 -8.199 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -20.573 3.664 -7.147 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -21.388 2.095 -6.944 1.00 0.00 H new ATOM 427 N ALA A 35 -24.635 3.187 -5.215 1.00 0.00 N ATOM 428 CA ALA A 35 -25.951 2.567 -5.163 1.00 0.00 C ATOM 429 C ALA A 35 -27.000 3.569 -4.703 1.00 0.00 C ATOM 430 O ALA A 35 -26.647 4.471 -3.917 1.00 0.00 O ATOM 431 CB ALA A 35 -25.928 1.362 -4.238 1.00 0.00 C ATOM 432 OXT ALA A 35 -28.166 3.464 -5.138 1.00 0.00 O ATOM 0 H ALA A 35 -24.365 3.672 -4.359 1.00 0.00 H new ATOM 0 HA ALA A 35 -26.215 2.233 -6.167 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -26.918 0.907 -4.208 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -25.206 0.634 -4.607 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -25.644 1.679 -3.235 1.00 0.00 H new TER 438 ALA A 35