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+ -114:sc= 0.0622 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0861 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -1.76 K(o=-1.8,f=-4!) USER MOD Single : A 12 LYS NZ :NH3+ -164:sc= 1.25 (180deg=0.753) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 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 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 17.169 -21.350 -8.626 1.00 0.00 N ATOM 2 CA GLY A 1 16.068 -20.362 -8.717 1.00 0.00 C ATOM 3 C GLY A 1 15.508 -20.013 -7.359 1.00 0.00 C ATOM 4 O GLY A 1 15.723 -20.747 -6.390 1.00 0.00 O ATOM 0 H1 GLY A 1 18.060 -20.906 -8.928 1.00 0.00 H new ATOM 0 H2 GLY A 1 17.261 -21.677 -7.643 1.00 0.00 H new ATOM 0 H3 GLY A 1 16.960 -22.161 -9.243 1.00 0.00 H new ATOM 0 HA2 GLY A 1 16.432 -19.457 -9.203 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.272 -20.762 -9.345 1.00 0.00 H new ATOM 10 N SER A 2 14.802 -18.895 -7.282 1.00 0.00 N ATOM 11 CA SER A 2 14.185 -18.461 -6.039 1.00 0.00 C ATOM 12 C SER A 2 12.923 -19.270 -5.761 1.00 0.00 C ATOM 13 O SER A 2 11.828 -18.893 -6.175 1.00 0.00 O ATOM 14 CB SER A 2 13.851 -16.970 -6.115 1.00 0.00 C ATOM 15 OG SER A 2 14.166 -16.434 -7.394 1.00 0.00 O ATOM 0 H SER A 2 14.642 -18.269 -8.071 1.00 0.00 H new ATOM 0 HA SER A 2 14.888 -18.626 -5.222 1.00 0.00 H new ATOM 0 HB2 SER A 2 12.791 -16.822 -5.907 1.00 0.00 H new ATOM 0 HB3 SER A 2 14.405 -16.431 -5.346 1.00 0.00 H new ATOM 0 HG SER A 2 13.940 -15.481 -7.414 1.00 0.00 H new ATOM 21 N MET A 3 13.079 -20.382 -5.062 1.00 0.00 N ATOM 22 CA MET A 3 11.958 -21.270 -4.793 1.00 0.00 C ATOM 23 C MET A 3 11.340 -20.982 -3.430 1.00 0.00 C ATOM 24 O MET A 3 10.186 -21.335 -3.178 1.00 0.00 O ATOM 25 CB MET A 3 12.405 -22.730 -4.867 1.00 0.00 C ATOM 26 CG MET A 3 11.285 -23.691 -5.240 1.00 0.00 C ATOM 27 SD MET A 3 11.593 -25.378 -4.674 1.00 0.00 S ATOM 28 CE MET A 3 11.874 -26.209 -6.238 1.00 0.00 C ATOM 0 H MET A 3 13.969 -20.692 -4.671 1.00 0.00 H new ATOM 0 HA MET A 3 11.200 -21.090 -5.555 1.00 0.00 H new ATOM 0 HB2 MET A 3 13.208 -22.819 -5.599 1.00 0.00 H new ATOM 0 HB3 MET A 3 12.819 -23.024 -3.902 1.00 0.00 H new ATOM 0 HG2 MET A 3 10.348 -23.334 -4.811 1.00 0.00 H new ATOM 0 HG3 MET A 3 11.160 -23.693 -6.323 1.00 0.00 H new ATOM 0 HE1 MET A 3 12.079 -27.264 -6.058 1.00 0.00 H new ATOM 0 HE2 MET A 3 10.988 -26.113 -6.865 1.00 0.00 H new ATOM 0 HE3 MET A 3 12.727 -25.755 -6.743 1.00 0.00 H new ATOM 38 N ASN A 4 12.108 -20.340 -2.556 1.00 0.00 N ATOM 39 CA ASN A 4 11.632 -20.013 -1.214 1.00 0.00 C ATOM 40 C ASN A 4 10.426 -19.089 -1.273 1.00 0.00 C ATOM 41 O ASN A 4 10.434 -18.077 -1.975 1.00 0.00 O ATOM 42 CB ASN A 4 12.735 -19.361 -0.389 1.00 0.00 C ATOM 43 CG ASN A 4 12.499 -19.501 1.103 1.00 0.00 C ATOM 44 OD1 ASN A 4 11.848 -20.441 1.552 1.00 0.00 O ATOM 45 ND2 ASN A 4 13.022 -18.567 1.884 1.00 0.00 N ATOM 0 H ASN A 4 13.062 -20.036 -2.751 1.00 0.00 H new ATOM 0 HA ASN A 4 11.337 -20.947 -0.735 1.00 0.00 H new ATOM 0 HB2 ASN A 4 13.693 -19.812 -0.647 1.00 0.00 H new ATOM 0 HB3 ASN A 4 12.801 -18.304 -0.646 1.00 0.00 H new ATOM 0 HD21 ASN A 4 12.890 -18.614 2.894 1.00 0.00 H new ATOM 0 HD22 ASN A 4 13.557 -17.801 1.475 1.00 0.00 H new ATOM 52 N ALA A 5 9.402 -19.441 -0.519 1.00 0.00 N ATOM 53 CA ALA A 5 8.143 -18.698 -0.514 1.00 0.00 C ATOM 54 C ALA A 5 8.238 -17.408 0.313 1.00 0.00 C ATOM 55 O ALA A 5 7.834 -16.347 -0.170 1.00 0.00 O ATOM 56 CB ALA A 5 7.000 -19.573 -0.018 1.00 0.00 C ATOM 0 H ALA A 5 9.413 -20.246 0.107 1.00 0.00 H new ATOM 0 HA ALA A 5 7.937 -18.408 -1.544 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.074 -18.999 -0.023 1.00 0.00 H new ATOM 0 HB2 ALA A 5 6.894 -20.438 -0.672 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.213 -19.909 0.997 1.00 0.00 H new ATOM 62 N PRO A 6 8.769 -17.461 1.567 1.00 0.00 N ATOM 63 CA PRO A 6 8.929 -16.262 2.409 1.00 0.00 C ATOM 64 C PRO A 6 9.736 -15.145 1.735 1.00 0.00 C ATOM 65 O PRO A 6 9.761 -14.011 2.214 1.00 0.00 O ATOM 66 CB PRO A 6 9.674 -16.766 3.638 1.00 0.00 C ATOM 67 CG PRO A 6 9.440 -18.231 3.689 1.00 0.00 C ATOM 68 CD PRO A 6 9.208 -18.681 2.278 1.00 0.00 C ATOM 0 HA PRO A 6 7.958 -15.816 2.627 1.00 0.00 H new ATOM 0 HB2 PRO A 6 10.739 -16.544 3.567 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.307 -16.281 4.542 1.00 0.00 H new ATOM 0 HG2 PRO A 6 10.298 -18.745 4.123 1.00 0.00 H new ATOM 0 HG3 PRO A 6 8.579 -18.464 4.316 1.00 0.00 H new ATOM 0 HD2 PRO A 6 10.117 -19.091 1.838 1.00 0.00 H new ATOM 0 HD3 PRO A 6 8.450 -19.463 2.230 1.00 0.00 H new ATOM 76 N ALA A 7 10.390 -15.469 0.626 1.00 0.00 N ATOM 77 CA ALA A 7 11.144 -14.481 -0.137 1.00 0.00 C ATOM 78 C ALA A 7 10.209 -13.475 -0.799 1.00 0.00 C ATOM 79 O ALA A 7 10.619 -12.382 -1.184 1.00 0.00 O ATOM 80 CB ALA A 7 12.002 -15.169 -1.187 1.00 0.00 C ATOM 0 H ALA A 7 10.413 -16.410 0.234 1.00 0.00 H new ATOM 0 HA ALA A 7 11.793 -13.942 0.553 1.00 0.00 H new ATOM 0 HB1 ALA A 7 12.559 -14.420 -1.749 1.00 0.00 H new ATOM 0 HB2 ALA A 7 12.700 -15.849 -0.698 1.00 0.00 H new ATOM 0 HB3 ALA A 7 11.363 -15.732 -1.867 1.00 0.00 H new ATOM 86 N ARG A 8 8.949 -13.861 -0.929 1.00 0.00 N ATOM 87 CA ARG A 8 7.937 -13.007 -1.538 1.00 0.00 C ATOM 88 C ARG A 8 6.854 -12.652 -0.526 1.00 0.00 C ATOM 89 O ARG A 8 5.852 -12.033 -0.872 1.00 0.00 O ATOM 90 CB ARG A 8 7.302 -13.709 -2.741 1.00 0.00 C ATOM 91 CG ARG A 8 8.249 -13.902 -3.917 1.00 0.00 C ATOM 92 CD ARG A 8 8.144 -15.305 -4.496 1.00 0.00 C ATOM 93 NE ARG A 8 6.763 -15.785 -4.544 1.00 0.00 N ATOM 94 CZ ARG A 8 6.411 -17.069 -4.598 1.00 0.00 C ATOM 95 NH1 ARG A 8 7.340 -18.023 -4.615 1.00 0.00 N ATOM 96 NH2 ARG A 8 5.127 -17.391 -4.632 1.00 0.00 N ATOM 0 H ARG A 8 8.599 -14.768 -0.619 1.00 0.00 H new ATOM 0 HA ARG A 8 8.424 -12.091 -1.872 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.929 -14.683 -2.425 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.440 -13.130 -3.073 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.022 -13.170 -4.692 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.273 -13.717 -3.594 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.564 -15.313 -5.502 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.743 -15.989 -3.895 1.00 0.00 H new ATOM 0 HE ARG A 8 6.018 -15.089 -4.536 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.328 -17.773 -4.587 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.063 -19.004 -4.656 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.417 -16.659 -4.617 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.848 -18.371 -4.673 1.00 0.00 H new ATOM 110 N ALA A 9 7.075 -13.025 0.729 1.00 0.00 N ATOM 111 CA ALA A 9 6.061 -12.866 1.772 1.00 0.00 C ATOM 112 C ALA A 9 5.652 -11.407 1.950 1.00 0.00 C ATOM 113 O ALA A 9 4.482 -11.110 2.198 1.00 0.00 O ATOM 114 CB ALA A 9 6.566 -13.437 3.088 1.00 0.00 C ATOM 0 H ALA A 9 7.948 -13.441 1.052 1.00 0.00 H new ATOM 0 HA ALA A 9 5.176 -13.418 1.457 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.802 -13.312 3.856 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.786 -14.497 2.964 1.00 0.00 H new ATOM 0 HB3 ALA A 9 7.472 -12.911 3.389 1.00 0.00 H new ATOM 120 N ALA A 10 6.616 -10.503 1.801 1.00 0.00 N ATOM 121 CA ALA A 10 6.359 -9.072 1.936 1.00 0.00 C ATOM 122 C ALA A 10 5.291 -8.603 0.950 1.00 0.00 C ATOM 123 O ALA A 10 4.463 -7.752 1.272 1.00 0.00 O ATOM 124 CB ALA A 10 7.646 -8.286 1.733 1.00 0.00 C ATOM 0 H ALA A 10 7.585 -10.737 1.586 1.00 0.00 H new ATOM 0 HA ALA A 10 5.986 -8.891 2.944 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.442 -7.220 1.836 1.00 0.00 H new ATOM 0 HB2 ALA A 10 8.379 -8.589 2.481 1.00 0.00 H new ATOM 0 HB3 ALA A 10 8.041 -8.485 0.737 1.00 0.00 H new ATOM 130 N ALA A 11 5.300 -9.175 -0.244 1.00 0.00 N ATOM 131 CA ALA A 11 4.357 -8.786 -1.283 1.00 0.00 C ATOM 132 C ALA A 11 3.133 -9.695 -1.285 1.00 0.00 C ATOM 133 O ALA A 11 2.066 -9.313 -1.763 1.00 0.00 O ATOM 134 CB ALA A 11 5.033 -8.809 -2.646 1.00 0.00 C ATOM 0 H ALA A 11 5.950 -9.911 -0.519 1.00 0.00 H new ATOM 0 HA ALA A 11 4.023 -7.770 -1.071 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.316 -8.516 -3.413 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.871 -8.112 -2.648 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.397 -9.815 -2.855 1.00 0.00 H new ATOM 140 N LYS A 12 3.288 -10.893 -0.744 1.00 0.00 N ATOM 141 CA LYS A 12 2.219 -11.881 -0.756 1.00 0.00 C ATOM 142 C LYS A 12 1.256 -11.694 0.410 1.00 0.00 C ATOM 143 O LYS A 12 0.062 -11.957 0.278 1.00 0.00 O ATOM 144 CB LYS A 12 2.803 -13.294 -0.728 1.00 0.00 C ATOM 145 CG LYS A 12 2.460 -14.114 -1.962 1.00 0.00 C ATOM 146 CD LYS A 12 0.960 -14.328 -2.092 1.00 0.00 C ATOM 147 CE LYS A 12 0.415 -13.667 -3.348 1.00 0.00 C ATOM 148 NZ LYS A 12 -0.941 -13.093 -3.136 1.00 0.00 N ATOM 0 H LYS A 12 4.146 -11.206 -0.290 1.00 0.00 H new ATOM 0 HA LYS A 12 1.655 -11.738 -1.678 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.887 -13.229 -0.634 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.436 -13.813 0.158 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.834 -13.608 -2.852 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.963 -15.080 -1.909 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.744 -15.396 -2.117 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.455 -13.921 -1.216 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.096 -12.878 -3.666 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.376 -14.399 -4.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.384 -12.899 -4.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.526 -13.770 -2.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.863 -12.207 -2.596 1.00 0.00 H new ATOM 162 N THR A 13 1.767 -11.277 1.556 1.00 0.00 N ATOM 163 CA THR A 13 0.914 -11.068 2.716 1.00 0.00 C ATOM 164 C THR A 13 0.779 -9.590 3.079 1.00 0.00 C ATOM 165 O THR A 13 -0.331 -9.056 3.106 1.00 0.00 O ATOM 166 CB THR A 13 1.434 -11.848 3.933 1.00 0.00 C ATOM 167 OG1 THR A 13 2.250 -12.945 3.492 1.00 0.00 O ATOM 168 CG2 THR A 13 0.275 -12.369 4.772 1.00 0.00 C ATOM 0 H THR A 13 2.756 -11.078 1.709 1.00 0.00 H new ATOM 0 HA THR A 13 -0.073 -11.441 2.442 1.00 0.00 H new ATOM 0 HB THR A 13 2.031 -11.176 4.549 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.582 -13.440 4.270 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.664 -12.919 5.629 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.327 -11.530 5.122 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.343 -13.032 4.167 1.00 0.00 H new ATOM 176 N ALA A 14 1.907 -8.933 3.339 1.00 0.00 N ATOM 177 CA ALA A 14 1.899 -7.547 3.813 1.00 0.00 C ATOM 178 C ALA A 14 1.350 -6.590 2.758 1.00 0.00 C ATOM 179 O ALA A 14 0.336 -5.921 2.977 1.00 0.00 O ATOM 180 CB ALA A 14 3.301 -7.125 4.233 1.00 0.00 C ATOM 0 H ALA A 14 2.838 -9.335 3.230 1.00 0.00 H new ATOM 0 HA ALA A 14 1.237 -7.498 4.677 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.281 -6.093 4.583 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.651 -7.774 5.036 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.976 -7.206 3.381 1.00 0.00 H new ATOM 186 N ALA A 15 2.019 -6.531 1.615 1.00 0.00 N ATOM 187 CA ALA A 15 1.606 -5.652 0.527 1.00 0.00 C ATOM 188 C ALA A 15 0.249 -6.061 -0.035 1.00 0.00 C ATOM 189 O ALA A 15 -0.466 -5.238 -0.608 1.00 0.00 O ATOM 190 CB ALA A 15 2.656 -5.645 -0.572 1.00 0.00 C ATOM 0 H ALA A 15 2.853 -7.083 1.416 1.00 0.00 H new ATOM 0 HA ALA A 15 1.508 -4.644 0.929 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.335 -4.985 -1.378 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.604 -5.289 -0.168 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.783 -6.656 -0.960 1.00 0.00 H new ATOM 196 N ASP A 16 -0.105 -7.328 0.142 1.00 0.00 N ATOM 197 CA ASP A 16 -1.376 -7.846 -0.351 1.00 0.00 C ATOM 198 C ASP A 16 -2.531 -7.312 0.479 1.00 0.00 C ATOM 199 O ASP A 16 -3.559 -6.898 -0.060 1.00 0.00 O ATOM 200 CB ASP A 16 -1.388 -9.369 -0.307 1.00 0.00 C ATOM 201 CG ASP A 16 -2.025 -9.975 -1.540 1.00 0.00 C ATOM 202 OD1 ASP A 16 -3.257 -9.842 -1.706 1.00 0.00 O ATOM 203 OD2 ASP A 16 -1.299 -10.583 -2.354 1.00 0.00 O ATOM 0 H ASP A 16 0.471 -8.017 0.624 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.493 -7.515 -1.383 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.366 -9.735 -0.212 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.930 -9.700 0.579 1.00 0.00 H new ATOM 208 N ALA A 17 -2.352 -7.323 1.794 1.00 0.00 N ATOM 209 CA ALA A 17 -3.365 -6.822 2.710 1.00 0.00 C ATOM 210 C ALA A 17 -3.668 -5.361 2.419 1.00 0.00 C ATOM 211 O ALA A 17 -4.824 -4.975 2.244 1.00 0.00 O ATOM 212 CB ALA A 17 -2.900 -6.981 4.150 1.00 0.00 C ATOM 0 H ALA A 17 -1.510 -7.675 2.250 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.276 -7.403 2.568 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -3.668 -6.602 4.824 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -2.721 -8.035 4.360 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.978 -6.420 4.299 1.00 0.00 H new ATOM 218 N LEU A 18 -2.615 -4.558 2.338 1.00 0.00 N ATOM 219 CA LEU A 18 -2.754 -3.132 2.089 1.00 0.00 C ATOM 220 C LEU A 18 -3.356 -2.866 0.718 1.00 0.00 C ATOM 221 O LEU A 18 -4.099 -1.904 0.543 1.00 0.00 O ATOM 222 CB LEU A 18 -1.399 -2.434 2.195 1.00 0.00 C ATOM 223 CG LEU A 18 -0.628 -2.694 3.485 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.775 -2.136 3.366 1.00 0.00 C ATOM 225 CD2 LEU A 18 -1.344 -2.074 4.677 1.00 0.00 C ATOM 0 H LEU A 18 -1.651 -4.874 2.442 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.427 -2.732 2.847 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.781 -2.747 1.353 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.554 -1.360 2.095 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.572 -3.771 3.646 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.321 -2.325 4.290 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.290 -2.619 2.535 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.725 -1.062 3.187 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.776 -2.272 5.586 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.430 -0.997 4.530 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.340 -2.508 4.769 1.00 0.00 H new ATOM 237 N ALA A 19 -3.020 -3.710 -0.252 1.00 0.00 N ATOM 238 CA ALA A 19 -3.539 -3.566 -1.607 1.00 0.00 C ATOM 239 C ALA A 19 -5.062 -3.560 -1.609 1.00 0.00 C ATOM 240 O ALA A 19 -5.687 -2.633 -2.124 1.00 0.00 O ATOM 241 CB ALA A 19 -3.011 -4.677 -2.503 1.00 0.00 C ATOM 0 H ALA A 19 -2.390 -4.502 -0.124 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.195 -2.610 -2.000 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.409 -4.553 -3.510 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.922 -4.632 -2.535 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.323 -5.643 -2.106 1.00 0.00 H new ATOM 247 N ALA A 20 -5.650 -4.587 -1.006 1.00 0.00 N ATOM 248 CA ALA A 20 -7.099 -4.710 -0.946 1.00 0.00 C ATOM 249 C ALA A 20 -7.703 -3.684 0.010 1.00 0.00 C ATOM 250 O ALA A 20 -8.722 -3.062 -0.296 1.00 0.00 O ATOM 251 CB ALA A 20 -7.489 -6.118 -0.522 1.00 0.00 C ATOM 0 H ALA A 20 -5.143 -5.347 -0.552 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.495 -4.515 -1.942 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.575 -6.198 -0.481 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.100 -6.836 -1.243 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -7.072 -6.330 0.462 1.00 0.00 H new ATOM 257 N ALA A 21 -7.058 -3.502 1.159 1.00 0.00 N ATOM 258 CA ALA A 21 -7.563 -2.603 2.191 1.00 0.00 C ATOM 259 C ALA A 21 -7.610 -1.161 1.702 1.00 0.00 C ATOM 260 O ALA A 21 -8.609 -0.465 1.891 1.00 0.00 O ATOM 261 CB ALA A 21 -6.712 -2.701 3.445 1.00 0.00 C ATOM 0 H ALA A 21 -6.182 -3.967 1.399 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.581 -2.912 2.427 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.103 -2.024 4.204 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.737 -3.723 3.823 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.684 -2.427 3.209 1.00 0.00 H new ATOM 267 N LYS A 22 -6.540 -0.719 1.048 1.00 0.00 N ATOM 268 CA LYS A 22 -6.465 0.648 0.558 1.00 0.00 C ATOM 269 C LYS A 22 -7.390 0.835 -0.639 1.00 0.00 C ATOM 270 O LYS A 22 -7.961 1.907 -0.828 1.00 0.00 O ATOM 271 CB LYS A 22 -5.023 1.014 0.188 1.00 0.00 C ATOM 272 CG LYS A 22 -4.282 1.804 1.265 1.00 0.00 C ATOM 273 CD LYS A 22 -4.909 1.636 2.644 1.00 0.00 C ATOM 274 CE LYS A 22 -3.896 1.150 3.669 1.00 0.00 C ATOM 275 NZ LYS A 22 -4.361 1.385 5.063 1.00 0.00 N ATOM 0 H LYS A 22 -5.717 -1.287 0.847 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.791 1.317 1.355 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.470 0.098 -0.021 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.033 1.597 -0.733 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.242 1.479 1.300 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.277 2.861 0.998 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.329 2.587 2.971 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.735 0.927 2.584 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.713 0.086 3.522 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.946 1.662 3.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.643 1.040 5.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.512 2.403 5.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.254 0.876 5.221 1.00 0.00 H new ATOM 289 N LYS A 23 -7.539 -0.220 -1.435 1.00 0.00 N ATOM 290 CA LYS A 23 -8.450 -0.193 -2.573 1.00 0.00 C ATOM 291 C LYS A 23 -9.888 -0.002 -2.103 1.00 0.00 C ATOM 292 O LYS A 23 -10.614 0.839 -2.626 1.00 0.00 O ATOM 293 CB LYS A 23 -8.338 -1.486 -3.383 1.00 0.00 C ATOM 294 CG LYS A 23 -8.953 -1.382 -4.766 1.00 0.00 C ATOM 295 CD LYS A 23 -8.041 -0.633 -5.722 1.00 0.00 C ATOM 296 CE LYS A 23 -7.192 -1.591 -6.533 1.00 0.00 C ATOM 297 NZ LYS A 23 -5.903 -0.980 -6.939 1.00 0.00 N ATOM 0 H LYS A 23 -7.041 -1.102 -1.313 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.171 0.647 -3.209 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.286 -1.756 -3.480 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.825 -2.293 -2.836 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.149 -2.381 -5.155 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.914 -0.871 -4.701 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.640 -0.017 -6.393 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.396 0.042 -5.160 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.999 -2.490 -5.947 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.742 -1.901 -7.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.352 -1.667 -7.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.086 -0.136 -7.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.366 -0.707 -6.091 1.00 0.00 H new ATOM 311 N THR A 24 -10.279 -0.787 -1.109 1.00 0.00 N ATOM 312 CA THR A 24 -11.607 -0.710 -0.544 1.00 0.00 C ATOM 313 C THR A 24 -11.821 0.642 0.144 1.00 0.00 C ATOM 314 O THR A 24 -12.884 1.250 0.018 1.00 0.00 O ATOM 315 CB THR A 24 -11.820 -1.881 0.439 1.00 0.00 C ATOM 316 OG1 THR A 24 -12.372 -3.007 -0.254 1.00 0.00 O ATOM 317 CG2 THR A 24 -12.723 -1.496 1.592 1.00 0.00 C ATOM 0 H THR A 24 -9.682 -1.492 -0.676 1.00 0.00 H new ATOM 0 HA THR A 24 -12.344 -0.791 -1.343 1.00 0.00 H new ATOM 0 HB THR A 24 -10.846 -2.143 0.853 1.00 0.00 H new ATOM 0 HG1 THR A 24 -12.503 -3.747 0.376 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.846 -2.349 2.259 1.00 0.00 H new ATOM 0 HG22 THR A 24 -12.278 -0.667 2.142 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.697 -1.194 1.206 1.00 0.00 H new ATOM 325 N ALA A 25 -10.799 1.117 0.851 1.00 0.00 N ATOM 326 CA ALA A 25 -10.858 2.423 1.495 1.00 0.00 C ATOM 327 C ALA A 25 -11.076 3.525 0.464 1.00 0.00 C ATOM 328 O ALA A 25 -11.976 4.353 0.606 1.00 0.00 O ATOM 329 CB ALA A 25 -9.588 2.682 2.292 1.00 0.00 C ATOM 0 H ALA A 25 -9.921 0.616 0.992 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.704 2.427 2.182 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.649 3.662 2.766 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.476 1.915 3.058 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.727 2.656 1.624 1.00 0.00 H new ATOM 335 N ALA A 26 -10.246 3.522 -0.575 1.00 0.00 N ATOM 336 CA ALA A 26 -10.371 4.484 -1.664 1.00 0.00 C ATOM 337 C ALA A 26 -11.736 4.368 -2.335 1.00 0.00 C ATOM 338 O ALA A 26 -12.365 5.374 -2.663 1.00 0.00 O ATOM 339 CB ALA A 26 -9.255 4.279 -2.678 1.00 0.00 C ATOM 0 H ALA A 26 -9.477 2.861 -0.685 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.284 5.488 -1.249 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.360 5.003 -3.486 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.290 4.417 -2.190 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.315 3.270 -3.086 1.00 0.00 H new ATOM 345 N ASP A 27 -12.188 3.133 -2.514 1.00 0.00 N ATOM 346 CA ASP A 27 -13.486 2.854 -3.120 1.00 0.00 C ATOM 347 C ASP A 27 -14.607 3.492 -2.312 1.00 0.00 C ATOM 348 O ASP A 27 -15.404 4.268 -2.837 1.00 0.00 O ATOM 349 CB ASP A 27 -13.715 1.342 -3.210 1.00 0.00 C ATOM 350 CG ASP A 27 -14.775 0.970 -4.227 1.00 0.00 C ATOM 351 OD1 ASP A 27 -15.970 1.228 -3.974 1.00 0.00 O ATOM 352 OD2 ASP A 27 -14.418 0.398 -5.277 1.00 0.00 O ATOM 0 H ASP A 27 -11.668 2.298 -2.244 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.490 3.280 -4.123 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.778 0.852 -3.473 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -14.009 0.964 -2.231 1.00 0.00 H new ATOM 357 N ALA A 28 -14.643 3.176 -1.023 1.00 0.00 N ATOM 358 CA ALA A 28 -15.680 3.681 -0.133 1.00 0.00 C ATOM 359 C ALA A 28 -15.607 5.196 -0.001 1.00 0.00 C ATOM 360 O ALA A 28 -16.632 5.864 0.120 1.00 0.00 O ATOM 361 CB ALA A 28 -15.561 3.025 1.233 1.00 0.00 C ATOM 0 H ALA A 28 -13.961 2.568 -0.569 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.648 3.430 -0.566 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.341 3.410 1.890 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.673 1.946 1.129 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.583 3.249 1.660 1.00 0.00 H new ATOM 367 N ALA A 29 -14.395 5.736 -0.019 1.00 0.00 N ATOM 368 CA ALA A 29 -14.198 7.175 0.072 1.00 0.00 C ATOM 369 C ALA A 29 -14.718 7.873 -1.181 1.00 0.00 C ATOM 370 O ALA A 29 -15.326 8.941 -1.100 1.00 0.00 O ATOM 371 CB ALA A 29 -12.730 7.498 0.291 1.00 0.00 C ATOM 0 H ALA A 29 -13.533 5.197 -0.096 1.00 0.00 H new ATOM 0 HA ALA A 29 -14.765 7.543 0.927 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -12.601 8.578 0.357 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -12.390 7.035 1.217 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -12.144 7.113 -0.544 1.00 0.00 H new ATOM 377 N ALA A 30 -14.489 7.253 -2.334 1.00 0.00 N ATOM 378 CA ALA A 30 -14.935 7.803 -3.610 1.00 0.00 C ATOM 379 C ALA A 30 -16.450 7.755 -3.726 1.00 0.00 C ATOM 380 O ALA A 30 -17.060 8.603 -4.373 1.00 0.00 O ATOM 381 CB ALA A 30 -14.295 7.046 -4.764 1.00 0.00 C ATOM 0 H ALA A 30 -13.994 6.364 -2.411 1.00 0.00 H new ATOM 0 HA ALA A 30 -14.624 8.847 -3.656 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -14.637 7.467 -5.709 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -13.210 7.133 -4.699 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -14.579 5.995 -4.711 1.00 0.00 H new ATOM 387 N ALA A 31 -17.053 6.760 -3.093 1.00 0.00 N ATOM 388 CA ALA A 31 -18.499 6.590 -3.131 1.00 0.00 C ATOM 389 C ALA A 31 -19.154 7.122 -1.860 1.00 0.00 C ATOM 390 O ALA A 31 -20.301 6.791 -1.556 1.00 0.00 O ATOM 391 CB ALA A 31 -18.845 5.124 -3.333 1.00 0.00 C ATOM 0 H ALA A 31 -16.561 6.055 -2.544 1.00 0.00 H new ATOM 0 HA ALA A 31 -18.887 7.167 -3.970 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -19.928 5.006 -3.360 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -18.418 4.776 -4.274 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -18.437 4.537 -2.510 1.00 0.00 H new ATOM 397 N ALA A 32 -18.432 7.953 -1.119 1.00 0.00 N ATOM 398 CA ALA A 32 -18.933 8.485 0.142 1.00 0.00 C ATOM 399 C ALA A 32 -19.677 9.802 -0.067 1.00 0.00 C ATOM 400 O ALA A 32 -19.432 10.781 0.638 1.00 0.00 O ATOM 401 CB ALA A 32 -17.792 8.675 1.129 1.00 0.00 C ATOM 0 H ALA A 32 -17.497 8.273 -1.370 1.00 0.00 H new ATOM 0 HA ALA A 32 -19.638 7.762 0.552 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -18.183 9.073 2.065 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -17.309 7.716 1.316 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -17.064 9.373 0.714 1.00 0.00 H new ATOM 407 N ALA A 33 -20.578 9.822 -1.040 1.00 0.00 N ATOM 408 CA ALA A 33 -21.387 11.004 -1.301 1.00 0.00 C ATOM 409 C ALA A 33 -22.531 11.090 -0.304 1.00 0.00 C ATOM 410 O ALA A 33 -22.798 12.147 0.270 1.00 0.00 O ATOM 411 CB ALA A 33 -21.925 10.987 -2.724 1.00 0.00 C ATOM 0 H ALA A 33 -20.767 9.035 -1.660 1.00 0.00 H new ATOM 0 HA ALA A 33 -20.755 11.884 -1.186 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -22.526 11.880 -2.896 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -21.093 10.969 -3.427 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -22.542 10.100 -2.869 1.00 0.00 H new ATOM 417 N ALA A 34 -23.203 9.968 -0.100 1.00 0.00 N ATOM 418 CA ALA A 34 -24.305 9.893 0.846 1.00 0.00 C ATOM 419 C ALA A 34 -24.037 8.821 1.893 1.00 0.00 C ATOM 420 O ALA A 34 -24.500 7.684 1.773 1.00 0.00 O ATOM 421 CB ALA A 34 -25.610 9.621 0.113 1.00 0.00 C ATOM 0 H ALA A 34 -23.002 9.091 -0.581 1.00 0.00 H new ATOM 0 HA ALA A 34 -24.393 10.851 1.358 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -26.427 9.567 0.832 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -25.803 10.426 -0.596 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -25.536 8.675 -0.423 1.00 0.00 H new ATOM 427 N ALA A 35 -23.278 9.188 2.912 1.00 0.00 N ATOM 428 CA ALA A 35 -22.921 8.268 3.975 1.00 0.00 C ATOM 429 C ALA A 35 -22.855 9.003 5.303 1.00 0.00 C ATOM 430 O ALA A 35 -23.108 10.226 5.315 1.00 0.00 O ATOM 431 CB ALA A 35 -21.592 7.590 3.671 1.00 0.00 C ATOM 432 OXT ALA A 35 -22.552 8.364 6.330 1.00 0.00 O ATOM 0 H ALA A 35 -22.895 10.127 3.024 1.00 0.00 H new ATOM 0 HA ALA A 35 -23.689 7.497 4.042 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -21.340 6.903 4.479 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -21.672 7.036 2.736 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -20.811 8.345 3.580 1.00 0.00 H new TER 438 ALA A 35