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+ -138:sc= 0.00462 (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= -0.444 K(o=-0.44,f=-2.5!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0993 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -140:sc= 1.28 (180deg=0.178) USER MOD Single : A 24 THR OG1 : rot 81:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 21.609 -20.519 3.214 1.00 0.00 N ATOM 2 CA GLY A 1 21.372 -19.087 3.517 1.00 0.00 C ATOM 3 C GLY A 1 20.133 -18.562 2.822 1.00 0.00 C ATOM 4 O GLY A 1 19.114 -19.248 2.759 1.00 0.00 O ATOM 0 H1 GLY A 1 21.897 -21.015 4.082 1.00 0.00 H new ATOM 0 H2 GLY A 1 20.735 -20.945 2.845 1.00 0.00 H new ATOM 0 H3 GLY A 1 22.362 -20.603 2.502 1.00 0.00 H new ATOM 0 HA2 GLY A 1 21.268 -18.956 4.594 1.00 0.00 H new ATOM 0 HA3 GLY A 1 22.238 -18.502 3.207 1.00 0.00 H new ATOM 10 N SER A 2 20.213 -17.352 2.291 1.00 0.00 N ATOM 11 CA SER A 2 19.088 -16.749 1.601 1.00 0.00 C ATOM 12 C SER A 2 19.284 -16.821 0.091 1.00 0.00 C ATOM 13 O SER A 2 19.314 -15.800 -0.591 1.00 0.00 O ATOM 14 CB SER A 2 18.919 -15.297 2.046 1.00 0.00 C ATOM 15 OG SER A 2 18.656 -15.218 3.439 1.00 0.00 O ATOM 0 H SER A 2 21.049 -16.768 2.326 1.00 0.00 H new ATOM 0 HA SER A 2 18.185 -17.304 1.856 1.00 0.00 H new ATOM 0 HB2 SER A 2 19.822 -14.734 1.810 1.00 0.00 H new ATOM 0 HB3 SER A 2 18.102 -14.836 1.491 1.00 0.00 H new ATOM 0 HG SER A 2 18.553 -14.279 3.700 1.00 0.00 H new ATOM 21 N MET A 3 19.428 -18.031 -0.426 1.00 0.00 N ATOM 22 CA MET A 3 19.534 -18.231 -1.867 1.00 0.00 C ATOM 23 C MET A 3 18.161 -18.558 -2.444 1.00 0.00 C ATOM 24 O MET A 3 18.019 -18.855 -3.632 1.00 0.00 O ATOM 25 CB MET A 3 20.526 -19.351 -2.189 1.00 0.00 C ATOM 26 CG MET A 3 21.173 -19.227 -3.562 1.00 0.00 C ATOM 27 SD MET A 3 21.865 -17.591 -3.869 1.00 0.00 S ATOM 28 CE MET A 3 21.718 -17.494 -5.653 1.00 0.00 C ATOM 0 H MET A 3 19.474 -18.888 0.126 1.00 0.00 H new ATOM 0 HA MET A 3 19.903 -17.311 -2.321 1.00 0.00 H new ATOM 0 HB2 MET A 3 21.308 -19.360 -1.429 1.00 0.00 H new ATOM 0 HB3 MET A 3 20.010 -20.309 -2.127 1.00 0.00 H new ATOM 0 HG2 MET A 3 21.963 -19.973 -3.654 1.00 0.00 H new ATOM 0 HG3 MET A 3 20.431 -19.452 -4.329 1.00 0.00 H new ATOM 0 HE1 MET A 3 22.106 -16.536 -5.998 1.00 0.00 H new ATOM 0 HE2 MET A 3 22.289 -18.302 -6.110 1.00 0.00 H new ATOM 0 HE3 MET A 3 20.670 -17.585 -5.937 1.00 0.00 H new ATOM 38 N ASN A 4 17.151 -18.509 -1.584 1.00 0.00 N ATOM 39 CA ASN A 4 15.778 -18.774 -1.990 1.00 0.00 C ATOM 40 C ASN A 4 15.070 -17.474 -2.349 1.00 0.00 C ATOM 41 O ASN A 4 15.057 -16.527 -1.558 1.00 0.00 O ATOM 42 CB ASN A 4 15.013 -19.484 -0.872 1.00 0.00 C ATOM 43 CG ASN A 4 14.041 -20.515 -1.408 1.00 0.00 C ATOM 44 OD1 ASN A 4 14.174 -20.976 -2.541 1.00 0.00 O ATOM 45 ND2 ASN A 4 13.058 -20.882 -0.605 1.00 0.00 N ATOM 0 H ASN A 4 17.259 -18.286 -0.594 1.00 0.00 H new ATOM 0 HA ASN A 4 15.803 -19.421 -2.867 1.00 0.00 H new ATOM 0 HB2 ASN A 4 15.722 -19.970 -0.201 1.00 0.00 H new ATOM 0 HB3 ASN A 4 14.469 -18.747 -0.282 1.00 0.00 H new ATOM 0 HD21 ASN A 4 12.374 -21.571 -0.918 1.00 0.00 H new ATOM 0 HD22 ASN A 4 12.983 -20.476 0.328 1.00 0.00 H new ATOM 52 N ALA A 5 14.478 -17.443 -3.536 1.00 0.00 N ATOM 53 CA ALA A 5 13.796 -16.252 -4.041 1.00 0.00 C ATOM 54 C ALA A 5 12.655 -15.783 -3.123 1.00 0.00 C ATOM 55 O ALA A 5 12.630 -14.613 -2.734 1.00 0.00 O ATOM 56 CB ALA A 5 13.281 -16.494 -5.453 1.00 0.00 C ATOM 0 H ALA A 5 14.455 -18.237 -4.175 1.00 0.00 H new ATOM 0 HA ALA A 5 14.533 -15.449 -4.059 1.00 0.00 H new ATOM 0 HB1 ALA A 5 12.776 -15.598 -5.815 1.00 0.00 H new ATOM 0 HB2 ALA A 5 14.118 -16.729 -6.110 1.00 0.00 H new ATOM 0 HB3 ALA A 5 12.580 -17.328 -5.446 1.00 0.00 H new ATOM 62 N PRO A 6 11.696 -16.672 -2.744 1.00 0.00 N ATOM 63 CA PRO A 6 10.547 -16.290 -1.906 1.00 0.00 C ATOM 64 C PRO A 6 10.956 -15.600 -0.605 1.00 0.00 C ATOM 65 O PRO A 6 10.268 -14.696 -0.132 1.00 0.00 O ATOM 66 CB PRO A 6 9.841 -17.622 -1.602 1.00 0.00 C ATOM 67 CG PRO A 6 10.805 -18.686 -1.998 1.00 0.00 C ATOM 68 CD PRO A 6 11.631 -18.102 -3.105 1.00 0.00 C ATOM 0 HA PRO A 6 9.915 -15.566 -2.421 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.586 -17.698 -0.545 1.00 0.00 H new ATOM 0 HB3 PRO A 6 8.910 -17.709 -2.162 1.00 0.00 H new ATOM 0 HG2 PRO A 6 11.432 -18.978 -1.155 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.282 -19.582 -2.332 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.622 -18.553 -3.151 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.166 -18.253 -4.079 1.00 0.00 H new ATOM 76 N ALA A 7 12.084 -16.021 -0.046 1.00 0.00 N ATOM 77 CA ALA A 7 12.578 -15.459 1.207 1.00 0.00 C ATOM 78 C ALA A 7 13.106 -14.043 1.005 1.00 0.00 C ATOM 79 O ALA A 7 12.942 -13.180 1.867 1.00 0.00 O ATOM 80 CB ALA A 7 13.669 -16.348 1.786 1.00 0.00 C ATOM 0 H ALA A 7 12.676 -16.752 -0.441 1.00 0.00 H new ATOM 0 HA ALA A 7 11.745 -15.412 1.909 1.00 0.00 H new ATOM 0 HB1 ALA A 7 14.030 -15.919 2.721 1.00 0.00 H new ATOM 0 HB2 ALA A 7 13.265 -17.343 1.975 1.00 0.00 H new ATOM 0 HB3 ALA A 7 14.494 -16.420 1.077 1.00 0.00 H new ATOM 86 N ARG A 8 13.722 -13.805 -0.148 1.00 0.00 N ATOM 87 CA ARG A 8 14.337 -12.513 -0.441 1.00 0.00 C ATOM 88 C ARG A 8 13.283 -11.432 -0.666 1.00 0.00 C ATOM 89 O ARG A 8 13.534 -10.249 -0.441 1.00 0.00 O ATOM 90 CB ARG A 8 15.229 -12.624 -1.678 1.00 0.00 C ATOM 91 CG ARG A 8 16.415 -13.554 -1.490 1.00 0.00 C ATOM 92 CD ARG A 8 17.060 -13.911 -2.819 1.00 0.00 C ATOM 93 NE ARG A 8 18.444 -14.349 -2.654 1.00 0.00 N ATOM 94 CZ ARG A 8 19.419 -14.104 -3.529 1.00 0.00 C ATOM 95 NH1 ARG A 8 19.169 -13.430 -4.645 1.00 0.00 N ATOM 96 NH2 ARG A 8 20.647 -14.542 -3.284 1.00 0.00 N ATOM 0 H ARG A 8 13.809 -14.491 -0.898 1.00 0.00 H new ATOM 0 HA ARG A 8 14.940 -12.229 0.422 1.00 0.00 H new ATOM 0 HB2 ARG A 8 14.630 -12.978 -2.517 1.00 0.00 H new ATOM 0 HB3 ARG A 8 15.594 -11.632 -1.943 1.00 0.00 H new ATOM 0 HG2 ARG A 8 17.152 -13.079 -0.843 1.00 0.00 H new ATOM 0 HG3 ARG A 8 16.089 -14.464 -0.987 1.00 0.00 H new ATOM 0 HD2 ARG A 8 16.484 -14.701 -3.301 1.00 0.00 H new ATOM 0 HD3 ARG A 8 17.030 -13.046 -3.481 1.00 0.00 H new ATOM 0 HE ARG A 8 18.680 -14.877 -1.814 1.00 0.00 H new ATOM 0 HH11 ARG A 8 18.225 -13.095 -4.838 1.00 0.00 H new ATOM 0 HH12 ARG A 8 19.921 -13.247 -5.309 1.00 0.00 H new ATOM 0 HH21 ARG A 8 20.841 -15.064 -2.429 1.00 0.00 H new ATOM 0 HH22 ARG A 8 21.397 -14.357 -3.950 1.00 0.00 H new ATOM 110 N ALA A 9 12.113 -11.842 -1.129 1.00 0.00 N ATOM 111 CA ALA A 9 11.023 -10.908 -1.397 1.00 0.00 C ATOM 112 C ALA A 9 10.089 -10.753 -0.195 1.00 0.00 C ATOM 113 O ALA A 9 9.310 -9.805 -0.133 1.00 0.00 O ATOM 114 CB ALA A 9 10.234 -11.364 -2.616 1.00 0.00 C ATOM 0 H ALA A 9 11.890 -12.817 -1.329 1.00 0.00 H new ATOM 0 HA ALA A 9 11.468 -9.932 -1.593 1.00 0.00 H new ATOM 0 HB1 ALA A 9 9.423 -10.661 -2.808 1.00 0.00 H new ATOM 0 HB2 ALA A 9 10.894 -11.403 -3.483 1.00 0.00 H new ATOM 0 HB3 ALA A 9 9.819 -12.355 -2.431 1.00 0.00 H new ATOM 120 N ALA A 10 10.202 -11.671 0.766 1.00 0.00 N ATOM 121 CA ALA A 10 9.242 -11.793 1.873 1.00 0.00 C ATOM 122 C ALA A 10 8.936 -10.464 2.572 1.00 0.00 C ATOM 123 O ALA A 10 7.771 -10.120 2.774 1.00 0.00 O ATOM 124 CB ALA A 10 9.745 -12.810 2.886 1.00 0.00 C ATOM 0 H ALA A 10 10.960 -12.352 0.802 1.00 0.00 H new ATOM 0 HA ALA A 10 8.304 -12.130 1.431 1.00 0.00 H new ATOM 0 HB1 ALA A 10 9.028 -12.895 3.703 1.00 0.00 H new ATOM 0 HB2 ALA A 10 9.860 -13.780 2.402 1.00 0.00 H new ATOM 0 HB3 ALA A 10 10.708 -12.485 3.280 1.00 0.00 H new ATOM 130 N ALA A 11 9.971 -9.713 2.929 1.00 0.00 N ATOM 131 CA ALA A 11 9.786 -8.487 3.692 1.00 0.00 C ATOM 132 C ALA A 11 9.326 -7.342 2.794 1.00 0.00 C ATOM 133 O ALA A 11 8.811 -6.327 3.276 1.00 0.00 O ATOM 134 CB ALA A 11 11.068 -8.110 4.420 1.00 0.00 C ATOM 0 H ALA A 11 10.942 -9.931 2.703 1.00 0.00 H new ATOM 0 HA ALA A 11 9.006 -8.669 4.432 1.00 0.00 H new ATOM 0 HB1 ALA A 11 10.909 -7.191 4.984 1.00 0.00 H new ATOM 0 HB2 ALA A 11 11.348 -8.912 5.103 1.00 0.00 H new ATOM 0 HB3 ALA A 11 11.867 -7.957 3.694 1.00 0.00 H new ATOM 140 N LYS A 12 9.514 -7.505 1.492 1.00 0.00 N ATOM 141 CA LYS A 12 9.121 -6.488 0.528 1.00 0.00 C ATOM 142 C LYS A 12 7.629 -6.569 0.241 1.00 0.00 C ATOM 143 O LYS A 12 6.909 -5.575 0.349 1.00 0.00 O ATOM 144 CB LYS A 12 9.918 -6.646 -0.767 1.00 0.00 C ATOM 145 CG LYS A 12 11.282 -5.981 -0.720 1.00 0.00 C ATOM 146 CD LYS A 12 11.174 -4.482 -0.936 1.00 0.00 C ATOM 147 CE LYS A 12 12.082 -4.013 -2.060 1.00 0.00 C ATOM 148 NZ LYS A 12 12.784 -2.749 -1.715 1.00 0.00 N ATOM 0 H LYS A 12 9.938 -8.335 1.078 1.00 0.00 H new ATOM 0 HA LYS A 12 9.338 -5.509 0.955 1.00 0.00 H new ATOM 0 HB2 LYS A 12 10.047 -7.707 -0.979 1.00 0.00 H new ATOM 0 HB3 LYS A 12 9.344 -6.224 -1.592 1.00 0.00 H new ATOM 0 HG2 LYS A 12 11.752 -6.179 0.243 1.00 0.00 H new ATOM 0 HG3 LYS A 12 11.927 -6.415 -1.484 1.00 0.00 H new ATOM 0 HD2 LYS A 12 10.142 -4.221 -1.168 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.435 -3.961 -0.015 1.00 0.00 H new ATOM 0 HE2 LYS A 12 12.817 -4.788 -2.280 1.00 0.00 H new ATOM 0 HE3 LYS A 12 11.493 -3.866 -2.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 13.393 -2.463 -2.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 12.084 -2.003 -1.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 13.367 -2.896 -0.866 1.00 0.00 H new ATOM 162 N THR A 13 7.164 -7.766 -0.099 1.00 0.00 N ATOM 163 CA THR A 13 5.754 -7.980 -0.396 1.00 0.00 C ATOM 164 C THR A 13 4.895 -7.771 0.848 1.00 0.00 C ATOM 165 O THR A 13 3.696 -7.513 0.750 1.00 0.00 O ATOM 166 CB THR A 13 5.510 -9.390 -0.965 1.00 0.00 C ATOM 167 OG1 THR A 13 6.767 -10.035 -1.219 1.00 0.00 O ATOM 168 CG2 THR A 13 4.694 -9.314 -2.254 1.00 0.00 C ATOM 0 H THR A 13 7.743 -8.602 -0.176 1.00 0.00 H new ATOM 0 HA THR A 13 5.468 -7.247 -1.150 1.00 0.00 H new ATOM 0 HB THR A 13 4.948 -9.970 -0.233 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.607 -10.932 -1.579 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.531 -10.320 -2.642 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.732 -8.844 -2.048 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.235 -8.723 -2.993 1.00 0.00 H new ATOM 176 N ALA A 14 5.518 -7.880 2.018 1.00 0.00 N ATOM 177 CA ALA A 14 4.840 -7.589 3.274 1.00 0.00 C ATOM 178 C ALA A 14 4.444 -6.117 3.330 1.00 0.00 C ATOM 179 O ALA A 14 3.371 -5.765 3.815 1.00 0.00 O ATOM 180 CB ALA A 14 5.730 -7.949 4.454 1.00 0.00 C ATOM 0 H ALA A 14 6.491 -8.168 2.121 1.00 0.00 H new ATOM 0 HA ALA A 14 3.935 -8.194 3.331 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.208 -7.725 5.385 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.969 -9.012 4.418 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.651 -7.368 4.406 1.00 0.00 H new ATOM 186 N ALA A 15 5.316 -5.261 2.806 1.00 0.00 N ATOM 187 CA ALA A 15 5.037 -3.836 2.741 1.00 0.00 C ATOM 188 C ALA A 15 4.032 -3.555 1.634 1.00 0.00 C ATOM 189 O ALA A 15 3.162 -2.697 1.769 1.00 0.00 O ATOM 190 CB ALA A 15 6.320 -3.044 2.514 1.00 0.00 C ATOM 0 H ALA A 15 6.221 -5.532 2.421 1.00 0.00 H new ATOM 0 HA ALA A 15 4.610 -3.520 3.693 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.088 -1.980 2.469 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.012 -3.230 3.335 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.779 -3.355 1.576 1.00 0.00 H new ATOM 196 N ASP A 16 4.148 -4.306 0.544 1.00 0.00 N ATOM 197 CA ASP A 16 3.224 -4.193 -0.581 1.00 0.00 C ATOM 198 C ASP A 16 1.804 -4.552 -0.151 1.00 0.00 C ATOM 199 O ASP A 16 0.824 -4.003 -0.663 1.00 0.00 O ATOM 200 CB ASP A 16 3.669 -5.115 -1.718 1.00 0.00 C ATOM 201 CG ASP A 16 2.922 -4.851 -3.009 1.00 0.00 C ATOM 202 OD1 ASP A 16 3.314 -3.922 -3.744 1.00 0.00 O ATOM 203 OD2 ASP A 16 1.942 -5.571 -3.294 1.00 0.00 O ATOM 0 H ASP A 16 4.879 -5.005 0.415 1.00 0.00 H new ATOM 0 HA ASP A 16 3.231 -3.160 -0.930 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.738 -4.986 -1.888 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.517 -6.152 -1.420 1.00 0.00 H new ATOM 208 N ALA A 17 1.707 -5.464 0.810 1.00 0.00 N ATOM 209 CA ALA A 17 0.420 -5.907 1.331 1.00 0.00 C ATOM 210 C ALA A 17 -0.307 -4.773 2.041 1.00 0.00 C ATOM 211 O ALA A 17 -1.534 -4.763 2.111 1.00 0.00 O ATOM 212 CB ALA A 17 0.601 -7.087 2.271 1.00 0.00 C ATOM 0 H ALA A 17 2.512 -5.914 1.247 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.190 -6.223 0.485 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.371 -7.403 2.649 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.067 -7.913 1.733 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.237 -6.793 3.106 1.00 0.00 H new ATOM 218 N LEU A 18 0.453 -3.812 2.556 1.00 0.00 N ATOM 219 CA LEU A 18 -0.127 -2.660 3.235 1.00 0.00 C ATOM 220 C LEU A 18 -0.945 -1.831 2.246 1.00 0.00 C ATOM 221 O LEU A 18 -2.006 -1.307 2.584 1.00 0.00 O ATOM 222 CB LEU A 18 0.976 -1.807 3.876 1.00 0.00 C ATOM 223 CG LEU A 18 0.647 -0.323 4.058 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.469 0.005 5.533 1.00 0.00 C ATOM 225 CD2 LEU A 18 1.739 0.539 3.443 1.00 0.00 C ATOM 0 H LEU A 18 1.472 -3.809 2.516 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.789 -3.011 4.027 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.215 -2.229 4.852 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.874 -1.889 3.264 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.290 -0.108 3.545 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.236 1.064 5.645 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.346 -0.591 5.943 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.390 -0.222 6.070 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.492 1.592 3.580 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.690 0.323 3.930 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.819 0.320 2.378 1.00 0.00 H new ATOM 237 N ALA A 19 -0.458 -1.747 1.012 1.00 0.00 N ATOM 238 CA ALA A 19 -1.160 -1.026 -0.040 1.00 0.00 C ATOM 239 C ALA A 19 -2.440 -1.762 -0.426 1.00 0.00 C ATOM 240 O ALA A 19 -3.456 -1.145 -0.750 1.00 0.00 O ATOM 241 CB ALA A 19 -0.260 -0.853 -1.255 1.00 0.00 C ATOM 0 H ALA A 19 0.422 -2.171 0.717 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.428 -0.039 0.336 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.799 -0.312 -2.033 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.630 -0.290 -0.972 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.035 -1.832 -1.632 1.00 0.00 H new ATOM 247 N ALA A 20 -2.384 -3.086 -0.369 1.00 0.00 N ATOM 248 CA ALA A 20 -3.541 -3.921 -0.667 1.00 0.00 C ATOM 249 C ALA A 20 -4.589 -3.802 0.436 1.00 0.00 C ATOM 250 O ALA A 20 -5.790 -3.875 0.178 1.00 0.00 O ATOM 251 CB ALA A 20 -3.115 -5.372 -0.842 1.00 0.00 C ATOM 0 H ALA A 20 -1.544 -3.608 -0.118 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.985 -3.574 -1.600 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.989 -5.984 -1.064 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.403 -5.445 -1.664 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.647 -5.727 0.076 1.00 0.00 H new ATOM 257 N ALA A 21 -4.121 -3.607 1.663 1.00 0.00 N ATOM 258 CA ALA A 21 -5.007 -3.426 2.805 1.00 0.00 C ATOM 259 C ALA A 21 -5.839 -2.160 2.642 1.00 0.00 C ATOM 260 O ALA A 21 -7.009 -2.116 3.021 1.00 0.00 O ATOM 261 CB ALA A 21 -4.205 -3.372 4.100 1.00 0.00 C ATOM 0 H ALA A 21 -3.128 -3.570 1.893 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.684 -4.279 2.853 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.883 -3.236 4.943 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.653 -4.303 4.225 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.505 -2.538 4.060 1.00 0.00 H new ATOM 267 N LYS A 22 -5.229 -1.136 2.058 1.00 0.00 N ATOM 268 CA LYS A 22 -5.913 0.130 1.815 1.00 0.00 C ATOM 269 C LYS A 22 -7.027 -0.039 0.785 1.00 0.00 C ATOM 270 O LYS A 22 -8.048 0.651 0.834 1.00 0.00 O ATOM 271 CB LYS A 22 -4.918 1.183 1.330 1.00 0.00 C ATOM 272 CG LYS A 22 -3.773 1.432 2.295 1.00 0.00 C ATOM 273 CD LYS A 22 -3.719 2.886 2.726 1.00 0.00 C ATOM 274 CE LYS A 22 -2.722 3.674 1.895 1.00 0.00 C ATOM 275 NZ LYS A 22 -2.178 4.835 2.642 1.00 0.00 N ATOM 0 H LYS A 22 -4.259 -1.157 1.743 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.357 0.459 2.755 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.510 0.869 0.369 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.448 2.120 1.160 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.889 0.795 3.172 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.830 1.156 1.823 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.709 3.333 2.630 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.444 2.945 3.779 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.904 3.020 1.593 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.205 4.023 0.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.501 5.348 2.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.956 5.472 2.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.695 4.500 3.500 1.00 0.00 H new ATOM 289 N LYS A 23 -6.822 -0.968 -0.141 1.00 0.00 N ATOM 290 CA LYS A 23 -7.791 -1.231 -1.196 1.00 0.00 C ATOM 291 C LYS A 23 -9.089 -1.779 -0.610 1.00 0.00 C ATOM 292 O LYS A 23 -10.178 -1.385 -1.022 1.00 0.00 O ATOM 293 CB LYS A 23 -7.205 -2.210 -2.219 1.00 0.00 C ATOM 294 CG LYS A 23 -8.245 -3.073 -2.921 1.00 0.00 C ATOM 295 CD LYS A 23 -7.981 -3.168 -4.413 1.00 0.00 C ATOM 296 CE LYS A 23 -9.263 -3.016 -5.214 1.00 0.00 C ATOM 297 NZ LYS A 23 -10.088 -4.252 -5.182 1.00 0.00 N ATOM 0 H LYS A 23 -5.988 -1.554 -0.182 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.017 -0.293 -1.702 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.650 -1.646 -2.969 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.489 -2.860 -1.715 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.242 -4.073 -2.486 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.238 -2.656 -2.753 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.272 -2.395 -4.708 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.519 -4.128 -4.642 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.842 -2.183 -4.817 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.018 -2.770 -6.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -10.499 -4.419 -6.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -9.491 -5.061 -4.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.852 -4.142 -4.485 1.00 0.00 H new ATOM 311 N THR A 24 -8.960 -2.669 0.371 1.00 0.00 N ATOM 312 CA THR A 24 -10.117 -3.294 1.008 1.00 0.00 C ATOM 313 C THR A 24 -11.063 -2.255 1.611 1.00 0.00 C ATOM 314 O THR A 24 -12.281 -2.429 1.591 1.00 0.00 O ATOM 315 CB THR A 24 -9.671 -4.275 2.106 1.00 0.00 C ATOM 316 OG1 THR A 24 -8.241 -4.407 2.080 1.00 0.00 O ATOM 317 CG2 THR A 24 -10.317 -5.639 1.910 1.00 0.00 C ATOM 0 H THR A 24 -8.061 -2.975 0.744 1.00 0.00 H new ATOM 0 HA THR A 24 -10.653 -3.838 0.230 1.00 0.00 H new ATOM 0 HB THR A 24 -9.987 -3.881 3.072 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.834 -3.647 2.546 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.986 -6.315 2.699 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.401 -5.537 1.951 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.027 -6.043 0.940 1.00 0.00 H new ATOM 325 N ALA A 25 -10.495 -1.168 2.123 1.00 0.00 N ATOM 326 CA ALA A 25 -11.289 -0.103 2.730 1.00 0.00 C ATOM 327 C ALA A 25 -12.149 0.606 1.686 1.00 0.00 C ATOM 328 O ALA A 25 -13.311 0.932 1.937 1.00 0.00 O ATOM 329 CB ALA A 25 -10.382 0.895 3.435 1.00 0.00 C ATOM 0 H ALA A 25 -9.489 -1.000 2.130 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.955 -0.555 3.465 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -10.987 1.683 3.883 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.816 0.385 4.214 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -9.692 1.333 2.713 1.00 0.00 H new ATOM 335 N ALA A 26 -11.574 0.832 0.511 1.00 0.00 N ATOM 336 CA ALA A 26 -12.290 1.484 -0.580 1.00 0.00 C ATOM 337 C ALA A 26 -13.256 0.508 -1.241 1.00 0.00 C ATOM 338 O ALA A 26 -14.364 0.880 -1.637 1.00 0.00 O ATOM 339 CB ALA A 26 -11.309 2.035 -1.605 1.00 0.00 C ATOM 0 H ALA A 26 -10.613 0.573 0.289 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.864 2.314 -0.169 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.859 2.518 -2.412 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.653 2.763 -1.127 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.711 1.219 -2.011 1.00 0.00 H new ATOM 345 N ASP A 27 -12.822 -0.743 -1.340 1.00 0.00 N ATOM 346 CA ASP A 27 -13.626 -1.813 -1.925 1.00 0.00 C ATOM 347 C ASP A 27 -14.933 -1.992 -1.160 1.00 0.00 C ATOM 348 O ASP A 27 -16.006 -2.090 -1.755 1.00 0.00 O ATOM 349 CB ASP A 27 -12.839 -3.127 -1.913 1.00 0.00 C ATOM 350 CG ASP A 27 -13.154 -4.017 -3.099 1.00 0.00 C ATOM 351 OD1 ASP A 27 -14.326 -4.067 -3.523 1.00 0.00 O ATOM 352 OD2 ASP A 27 -12.231 -4.689 -3.609 1.00 0.00 O ATOM 0 H ASP A 27 -11.903 -1.046 -1.017 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.860 -1.539 -2.954 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -11.772 -2.905 -1.906 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -13.058 -3.667 -0.992 1.00 0.00 H new ATOM 357 N ALA A 28 -14.830 -2.019 0.164 1.00 0.00 N ATOM 358 CA ALA A 28 -15.994 -2.192 1.027 1.00 0.00 C ATOM 359 C ALA A 28 -17.017 -1.079 0.813 1.00 0.00 C ATOM 360 O ALA A 28 -18.224 -1.323 0.823 1.00 0.00 O ATOM 361 CB ALA A 28 -15.563 -2.244 2.485 1.00 0.00 C ATOM 0 H ALA A 28 -13.947 -1.923 0.666 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.471 -3.136 0.764 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.440 -2.373 3.119 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -14.881 -3.082 2.633 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -15.058 -1.314 2.749 1.00 0.00 H new ATOM 367 N ALA A 29 -16.526 0.138 0.602 1.00 0.00 N ATOM 368 CA ALA A 29 -17.393 1.294 0.403 1.00 0.00 C ATOM 369 C ALA A 29 -18.205 1.155 -0.882 1.00 0.00 C ATOM 370 O ALA A 29 -19.398 1.460 -0.910 1.00 0.00 O ATOM 371 CB ALA A 29 -16.568 2.573 0.373 1.00 0.00 C ATOM 0 H ALA A 29 -15.529 0.350 0.564 1.00 0.00 H new ATOM 0 HA ALA A 29 -18.090 1.344 1.239 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -17.227 3.428 0.224 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -16.036 2.685 1.318 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -15.849 2.523 -0.444 1.00 0.00 H new ATOM 377 N ALA A 30 -17.555 0.679 -1.937 1.00 0.00 N ATOM 378 CA ALA A 30 -18.219 0.489 -3.219 1.00 0.00 C ATOM 379 C ALA A 30 -19.169 -0.703 -3.162 1.00 0.00 C ATOM 380 O ALA A 30 -20.268 -0.660 -3.717 1.00 0.00 O ATOM 381 CB ALA A 30 -17.192 0.301 -4.324 1.00 0.00 C ATOM 0 H ALA A 30 -16.569 0.418 -1.929 1.00 0.00 H new ATOM 0 HA ALA A 30 -18.805 1.381 -3.439 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -17.704 0.160 -5.276 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -16.554 1.183 -4.382 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -16.581 -0.575 -4.107 1.00 0.00 H new ATOM 387 N ALA A 31 -18.742 -1.757 -2.474 1.00 0.00 N ATOM 388 CA ALA A 31 -19.555 -2.959 -2.321 1.00 0.00 C ATOM 389 C ALA A 31 -20.862 -2.648 -1.601 1.00 0.00 C ATOM 390 O ALA A 31 -21.902 -3.232 -1.901 1.00 0.00 O ATOM 391 CB ALA A 31 -18.780 -4.033 -1.572 1.00 0.00 C ATOM 0 H ALA A 31 -17.834 -1.803 -2.012 1.00 0.00 H new ATOM 0 HA ALA A 31 -19.797 -3.332 -3.316 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -19.401 -4.923 -1.466 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -17.877 -4.284 -2.128 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -18.506 -3.662 -0.584 1.00 0.00 H new ATOM 397 N ALA A 32 -20.804 -1.711 -0.658 1.00 0.00 N ATOM 398 CA ALA A 32 -21.989 -1.294 0.082 1.00 0.00 C ATOM 399 C ALA A 32 -23.018 -0.664 -0.852 1.00 0.00 C ATOM 400 O ALA A 32 -24.221 -0.749 -0.614 1.00 0.00 O ATOM 401 CB ALA A 32 -21.607 -0.321 1.190 1.00 0.00 C ATOM 0 H ALA A 32 -19.948 -1.227 -0.389 1.00 0.00 H new ATOM 0 HA ALA A 32 -22.438 -2.178 0.535 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -22.502 -0.019 1.733 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -20.912 -0.805 1.876 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -21.133 0.558 0.754 1.00 0.00 H new ATOM 407 N ALA A 33 -22.533 -0.048 -1.921 1.00 0.00 N ATOM 408 CA ALA A 33 -23.400 0.591 -2.898 1.00 0.00 C ATOM 409 C ALA A 33 -23.608 -0.308 -4.109 1.00 0.00 C ATOM 410 O ALA A 33 -24.092 0.133 -5.148 1.00 0.00 O ATOM 411 CB ALA A 33 -22.813 1.929 -3.323 1.00 0.00 C ATOM 0 H ALA A 33 -21.538 0.022 -2.133 1.00 0.00 H new ATOM 0 HA ALA A 33 -24.372 0.764 -2.435 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -23.470 2.399 -4.055 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -22.717 2.577 -2.452 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -21.830 1.771 -3.767 1.00 0.00 H new ATOM 417 N ALA A 34 -23.225 -1.569 -3.975 1.00 0.00 N ATOM 418 CA ALA A 34 -23.391 -2.538 -5.049 1.00 0.00 C ATOM 419 C ALA A 34 -24.368 -3.627 -4.630 1.00 0.00 C ATOM 420 O ALA A 34 -24.365 -4.734 -5.173 1.00 0.00 O ATOM 421 CB ALA A 34 -22.047 -3.143 -5.431 1.00 0.00 C ATOM 0 H ALA A 34 -22.796 -1.946 -3.130 1.00 0.00 H new ATOM 0 HA ALA A 34 -23.797 -2.026 -5.921 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -22.188 -3.865 -6.235 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -21.375 -2.353 -5.767 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -21.614 -3.644 -4.565 1.00 0.00 H new ATOM 427 N ALA A 35 -25.202 -3.306 -3.658 1.00 0.00 N ATOM 428 CA ALA A 35 -26.180 -4.245 -3.144 1.00 0.00 C ATOM 429 C ALA A 35 -27.583 -3.692 -3.336 1.00 0.00 C ATOM 430 O ALA A 35 -28.503 -4.098 -2.598 1.00 0.00 O ATOM 431 CB ALA A 35 -25.903 -4.541 -1.677 1.00 0.00 C ATOM 432 OXT ALA A 35 -27.760 -2.848 -4.236 1.00 0.00 O ATOM 0 H ALA A 35 -25.220 -2.392 -3.205 1.00 0.00 H new ATOM 0 HA ALA A 35 -26.104 -5.181 -3.697 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -26.644 -5.247 -1.302 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -24.907 -4.971 -1.574 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -25.960 -3.617 -1.102 1.00 0.00 H new TER 438 ALA A 35