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+ -123:sc= 0.0907 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0409 USER MOD Single : A 3 MET CE :methyl -146:sc= -0.109 (180deg=-0.678) USER MOD Single : A 4 ASN : amide:sc= -0.0378 K(o=-0.038,f=-1.2) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 83:sc= 1.35 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= 0.115 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 26.427 -8.000 -12.309 1.00 0.00 N ATOM 2 CA GLY A 1 25.810 -9.316 -12.019 1.00 0.00 C ATOM 3 C GLY A 1 24.324 -9.203 -11.765 1.00 0.00 C ATOM 4 O GLY A 1 23.720 -8.161 -12.029 1.00 0.00 O ATOM 0 H1 GLY A 1 26.902 -8.036 -13.233 1.00 0.00 H new ATOM 0 H2 GLY A 1 25.689 -7.267 -12.327 1.00 0.00 H new ATOM 0 H3 GLY A 1 27.123 -7.773 -11.570 1.00 0.00 H new ATOM 0 HA2 GLY A 1 25.984 -9.990 -12.858 1.00 0.00 H new ATOM 0 HA3 GLY A 1 26.294 -9.759 -11.148 1.00 0.00 H new ATOM 10 N SER A 2 23.730 -10.277 -11.264 1.00 0.00 N ATOM 11 CA SER A 2 22.305 -10.301 -10.977 1.00 0.00 C ATOM 12 C SER A 2 22.005 -9.683 -9.615 1.00 0.00 C ATOM 13 O SER A 2 22.885 -9.583 -8.751 1.00 0.00 O ATOM 14 CB SER A 2 21.787 -11.740 -11.020 1.00 0.00 C ATOM 15 OG SER A 2 22.703 -12.589 -11.696 1.00 0.00 O ATOM 0 H SER A 2 24.217 -11.147 -11.047 1.00 0.00 H new ATOM 0 HA SER A 2 21.797 -9.709 -11.738 1.00 0.00 H new ATOM 0 HB2 SER A 2 21.629 -12.104 -10.005 1.00 0.00 H new ATOM 0 HB3 SER A 2 20.820 -11.768 -11.523 1.00 0.00 H new ATOM 0 HG SER A 2 22.352 -13.504 -11.710 1.00 0.00 H new ATOM 21 N MET A 3 20.761 -9.256 -9.442 1.00 0.00 N ATOM 22 CA MET A 3 20.289 -8.713 -8.178 1.00 0.00 C ATOM 23 C MET A 3 19.533 -9.790 -7.415 1.00 0.00 C ATOM 24 O MET A 3 18.801 -10.581 -8.013 1.00 0.00 O ATOM 25 CB MET A 3 19.372 -7.513 -8.428 1.00 0.00 C ATOM 26 CG MET A 3 19.792 -6.249 -7.697 1.00 0.00 C ATOM 27 SD MET A 3 18.593 -4.914 -7.891 1.00 0.00 S ATOM 28 CE MET A 3 18.556 -4.747 -9.677 1.00 0.00 C ATOM 0 H MET A 3 20.052 -9.277 -10.175 1.00 0.00 H new ATOM 0 HA MET A 3 21.145 -8.383 -7.589 1.00 0.00 H new ATOM 0 HB2 MET A 3 19.343 -7.308 -9.498 1.00 0.00 H new ATOM 0 HB3 MET A 3 18.358 -7.775 -8.126 1.00 0.00 H new ATOM 0 HG2 MET A 3 19.918 -6.470 -6.637 1.00 0.00 H new ATOM 0 HG3 MET A 3 20.762 -5.921 -8.072 1.00 0.00 H new ATOM 0 HE1 MET A 3 18.401 -3.701 -9.941 1.00 0.00 H new ATOM 0 HE2 MET A 3 19.503 -5.090 -10.094 1.00 0.00 H new ATOM 0 HE3 MET A 3 17.742 -5.348 -10.082 1.00 0.00 H new ATOM 38 N ASN A 4 19.711 -9.833 -6.101 1.00 0.00 N ATOM 39 CA ASN A 4 19.062 -10.852 -5.285 1.00 0.00 C ATOM 40 C ASN A 4 17.595 -10.527 -5.062 1.00 0.00 C ATOM 41 O ASN A 4 17.213 -9.898 -4.071 1.00 0.00 O ATOM 42 CB ASN A 4 19.737 -11.006 -3.937 1.00 0.00 C ATOM 43 CG ASN A 4 19.875 -12.461 -3.522 1.00 0.00 C ATOM 44 OD1 ASN A 4 19.237 -12.907 -2.568 1.00 0.00 O ATOM 45 ND2 ASN A 4 20.695 -13.211 -4.243 1.00 0.00 N ATOM 0 H ASN A 4 20.295 -9.179 -5.580 1.00 0.00 H new ATOM 0 HA ASN A 4 19.149 -11.789 -5.835 1.00 0.00 H new ATOM 0 HB2 ASN A 4 20.725 -10.546 -3.973 1.00 0.00 H new ATOM 0 HB3 ASN A 4 19.163 -10.469 -3.182 1.00 0.00 H new ATOM 0 HD21 ASN A 4 20.816 -14.198 -4.015 1.00 0.00 H new ATOM 0 HD22 ASN A 4 21.205 -12.802 -5.026 1.00 0.00 H new ATOM 52 N ALA A 5 16.789 -10.981 -5.985 1.00 0.00 N ATOM 53 CA ALA A 5 15.345 -10.812 -5.918 1.00 0.00 C ATOM 54 C ALA A 5 14.717 -11.635 -4.782 1.00 0.00 C ATOM 55 O ALA A 5 13.870 -11.114 -4.064 1.00 0.00 O ATOM 56 CB ALA A 5 14.703 -11.164 -7.251 1.00 0.00 C ATOM 0 H ALA A 5 17.109 -11.483 -6.813 1.00 0.00 H new ATOM 0 HA ALA A 5 15.153 -9.761 -5.700 1.00 0.00 H new ATOM 0 HB1 ALA A 5 13.623 -11.031 -7.181 1.00 0.00 H new ATOM 0 HB2 ALA A 5 15.099 -10.512 -8.029 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.926 -12.202 -7.499 1.00 0.00 H new ATOM 62 N PRO A 6 15.105 -12.928 -4.592 1.00 0.00 N ATOM 63 CA PRO A 6 14.558 -13.774 -3.520 1.00 0.00 C ATOM 64 C PRO A 6 14.564 -13.089 -2.150 1.00 0.00 C ATOM 65 O PRO A 6 13.582 -13.151 -1.411 1.00 0.00 O ATOM 66 CB PRO A 6 15.486 -15.001 -3.501 1.00 0.00 C ATOM 67 CG PRO A 6 16.610 -14.680 -4.428 1.00 0.00 C ATOM 68 CD PRO A 6 16.065 -13.687 -5.408 1.00 0.00 C ATOM 0 HA PRO A 6 13.512 -14.014 -3.710 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.854 -15.196 -2.494 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.956 -15.896 -3.826 1.00 0.00 H new ATOM 0 HG2 PRO A 6 17.459 -14.266 -3.884 1.00 0.00 H new ATOM 0 HG3 PRO A 6 16.964 -15.576 -4.937 1.00 0.00 H new ATOM 0 HD2 PRO A 6 16.848 -13.046 -5.814 1.00 0.00 H new ATOM 0 HD3 PRO A 6 15.581 -14.175 -6.254 1.00 0.00 H new ATOM 76 N ALA A 7 15.669 -12.434 -1.822 1.00 0.00 N ATOM 77 CA ALA A 7 15.799 -11.749 -0.543 1.00 0.00 C ATOM 78 C ALA A 7 14.937 -10.491 -0.501 1.00 0.00 C ATOM 79 O ALA A 7 14.313 -10.185 0.514 1.00 0.00 O ATOM 80 CB ALA A 7 17.255 -11.401 -0.281 1.00 0.00 C ATOM 0 H ALA A 7 16.489 -12.362 -2.424 1.00 0.00 H new ATOM 0 HA ALA A 7 15.448 -12.422 0.239 1.00 0.00 H new ATOM 0 HB1 ALA A 7 17.340 -10.889 0.678 1.00 0.00 H new ATOM 0 HB2 ALA A 7 17.849 -12.315 -0.259 1.00 0.00 H new ATOM 0 HB3 ALA A 7 17.622 -10.749 -1.074 1.00 0.00 H new ATOM 86 N ARG A 8 14.890 -9.779 -1.619 1.00 0.00 N ATOM 87 CA ARG A 8 14.160 -8.520 -1.696 1.00 0.00 C ATOM 88 C ARG A 8 12.656 -8.758 -1.734 1.00 0.00 C ATOM 89 O ARG A 8 11.873 -7.911 -1.303 1.00 0.00 O ATOM 90 CB ARG A 8 14.598 -7.729 -2.927 1.00 0.00 C ATOM 91 CG ARG A 8 15.379 -6.473 -2.589 1.00 0.00 C ATOM 92 CD ARG A 8 16.671 -6.800 -1.855 1.00 0.00 C ATOM 93 NE ARG A 8 17.599 -5.675 -1.872 1.00 0.00 N ATOM 94 CZ ARG A 8 18.024 -5.041 -0.779 1.00 0.00 C ATOM 95 NH1 ARG A 8 17.627 -5.438 0.425 1.00 0.00 N ATOM 96 NH2 ARG A 8 18.863 -4.021 -0.890 1.00 0.00 N ATOM 0 H ARG A 8 15.350 -10.052 -2.487 1.00 0.00 H new ATOM 0 HA ARG A 8 14.390 -7.942 -0.801 1.00 0.00 H new ATOM 0 HB2 ARG A 8 15.210 -8.369 -3.562 1.00 0.00 H new ATOM 0 HB3 ARG A 8 13.716 -7.455 -3.506 1.00 0.00 H new ATOM 0 HG2 ARG A 8 15.608 -5.928 -3.505 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.765 -5.817 -1.972 1.00 0.00 H new ATOM 0 HD2 ARG A 8 16.445 -7.070 -0.823 1.00 0.00 H new ATOM 0 HD3 ARG A 8 17.142 -7.668 -2.316 1.00 0.00 H new ATOM 0 HE ARG A 8 17.944 -5.353 -2.776 1.00 0.00 H new ATOM 0 HH11 ARG A 8 16.993 -6.232 0.517 1.00 0.00 H new ATOM 0 HH12 ARG A 8 17.956 -4.949 1.257 1.00 0.00 H new ATOM 0 HH21 ARG A 8 19.183 -3.722 -1.811 1.00 0.00 H new ATOM 0 HH22 ARG A 8 19.189 -3.535 -0.054 1.00 0.00 H new ATOM 110 N ALA A 9 12.261 -9.917 -2.245 1.00 0.00 N ATOM 111 CA ALA A 9 10.857 -10.295 -2.318 1.00 0.00 C ATOM 112 C ALA A 9 10.217 -10.299 -0.936 1.00 0.00 C ATOM 113 O ALA A 9 9.052 -9.933 -0.778 1.00 0.00 O ATOM 114 CB ALA A 9 10.718 -11.659 -2.974 1.00 0.00 C ATOM 0 H ALA A 9 12.901 -10.618 -2.618 1.00 0.00 H new ATOM 0 HA ALA A 9 10.334 -9.556 -2.925 1.00 0.00 H new ATOM 0 HB1 ALA A 9 9.664 -11.933 -3.024 1.00 0.00 H new ATOM 0 HB2 ALA A 9 11.132 -11.622 -3.982 1.00 0.00 H new ATOM 0 HB3 ALA A 9 11.259 -12.402 -2.387 1.00 0.00 H new ATOM 120 N ALA A 10 10.997 -10.686 0.066 1.00 0.00 N ATOM 121 CA ALA A 10 10.512 -10.747 1.437 1.00 0.00 C ATOM 122 C ALA A 10 10.220 -9.351 1.977 1.00 0.00 C ATOM 123 O ALA A 10 9.361 -9.175 2.845 1.00 0.00 O ATOM 124 CB ALA A 10 11.529 -11.448 2.320 1.00 0.00 C ATOM 0 H ALA A 10 11.972 -10.963 -0.047 1.00 0.00 H new ATOM 0 HA ALA A 10 9.582 -11.315 1.444 1.00 0.00 H new ATOM 0 HB1 ALA A 10 11.156 -11.488 3.343 1.00 0.00 H new ATOM 0 HB2 ALA A 10 11.692 -12.461 1.953 1.00 0.00 H new ATOM 0 HB3 ALA A 10 12.470 -10.898 2.298 1.00 0.00 H new ATOM 130 N ALA A 11 10.933 -8.360 1.455 1.00 0.00 N ATOM 131 CA ALA A 11 10.764 -6.981 1.892 1.00 0.00 C ATOM 132 C ALA A 11 9.554 -6.345 1.220 1.00 0.00 C ATOM 133 O ALA A 11 8.874 -5.505 1.807 1.00 0.00 O ATOM 134 CB ALA A 11 12.022 -6.172 1.599 1.00 0.00 C ATOM 0 H ALA A 11 11.635 -8.487 0.726 1.00 0.00 H new ATOM 0 HA ALA A 11 10.594 -6.983 2.969 1.00 0.00 H new ATOM 0 HB1 ALA A 11 11.879 -5.144 1.932 1.00 0.00 H new ATOM 0 HB2 ALA A 11 12.868 -6.610 2.128 1.00 0.00 H new ATOM 0 HB3 ALA A 11 12.220 -6.182 0.527 1.00 0.00 H new ATOM 140 N LYS A 12 9.281 -6.765 -0.009 1.00 0.00 N ATOM 141 CA LYS A 12 8.175 -6.211 -0.780 1.00 0.00 C ATOM 142 C LYS A 12 6.834 -6.515 -0.115 1.00 0.00 C ATOM 143 O LYS A 12 5.893 -5.727 -0.220 1.00 0.00 O ATOM 144 CB LYS A 12 8.204 -6.746 -2.221 1.00 0.00 C ATOM 145 CG LYS A 12 7.223 -7.877 -2.493 1.00 0.00 C ATOM 146 CD LYS A 12 7.234 -8.290 -3.955 1.00 0.00 C ATOM 147 CE LYS A 12 7.774 -9.700 -4.128 1.00 0.00 C ATOM 148 NZ LYS A 12 6.695 -10.721 -4.123 1.00 0.00 N ATOM 0 H LYS A 12 9.811 -7.489 -0.494 1.00 0.00 H new ATOM 0 HA LYS A 12 8.292 -5.128 -0.812 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.991 -5.924 -2.905 1.00 0.00 H new ATOM 0 HB3 LYS A 12 9.212 -7.094 -2.446 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.475 -8.735 -1.870 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.218 -7.563 -2.211 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.223 -8.234 -4.358 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.845 -7.592 -4.527 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.326 -9.763 -5.066 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.480 -9.917 -3.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.111 -11.666 -4.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.183 -10.681 -3.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.034 -10.531 -4.903 1.00 0.00 H new ATOM 162 N THR A 13 6.763 -7.645 0.587 1.00 0.00 N ATOM 163 CA THR A 13 5.544 -8.063 1.267 1.00 0.00 C ATOM 164 C THR A 13 5.065 -7.011 2.268 1.00 0.00 C ATOM 165 O THR A 13 3.863 -6.851 2.481 1.00 0.00 O ATOM 166 CB THR A 13 5.762 -9.398 1.999 1.00 0.00 C ATOM 167 OG1 THR A 13 7.038 -9.944 1.637 1.00 0.00 O ATOM 168 CG2 THR A 13 4.663 -10.390 1.653 1.00 0.00 C ATOM 0 H THR A 13 7.545 -8.291 0.698 1.00 0.00 H new ATOM 0 HA THR A 13 4.777 -8.186 0.502 1.00 0.00 H new ATOM 0 HB THR A 13 5.734 -9.212 3.073 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.737 -9.534 2.188 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.838 -11.327 2.182 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.697 -9.981 1.949 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.665 -10.575 0.579 1.00 0.00 H new ATOM 176 N ALA A 14 6.013 -6.286 2.859 1.00 0.00 N ATOM 177 CA ALA A 14 5.700 -5.257 3.839 1.00 0.00 C ATOM 178 C ALA A 14 4.778 -4.201 3.244 1.00 0.00 C ATOM 179 O ALA A 14 3.748 -3.856 3.829 1.00 0.00 O ATOM 180 CB ALA A 14 6.981 -4.613 4.352 1.00 0.00 C ATOM 0 H ALA A 14 7.010 -6.396 2.672 1.00 0.00 H new ATOM 0 HA ALA A 14 5.182 -5.727 4.675 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.734 -3.845 5.085 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.608 -5.372 4.820 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.519 -4.160 3.519 1.00 0.00 H new ATOM 186 N ALA A 15 5.150 -3.697 2.076 1.00 0.00 N ATOM 187 CA ALA A 15 4.350 -2.694 1.388 1.00 0.00 C ATOM 188 C ALA A 15 3.171 -3.345 0.670 1.00 0.00 C ATOM 189 O ALA A 15 2.063 -2.808 0.654 1.00 0.00 O ATOM 190 CB ALA A 15 5.210 -1.919 0.405 1.00 0.00 C ATOM 0 H ALA A 15 6.002 -3.967 1.584 1.00 0.00 H new ATOM 0 HA ALA A 15 3.956 -1.999 2.129 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.599 -1.172 -0.103 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.019 -1.423 0.942 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.630 -2.605 -0.330 1.00 0.00 H new ATOM 196 N ASP A 16 3.427 -4.520 0.103 1.00 0.00 N ATOM 197 CA ASP A 16 2.433 -5.259 -0.676 1.00 0.00 C ATOM 198 C ASP A 16 1.166 -5.521 0.136 1.00 0.00 C ATOM 199 O ASP A 16 0.063 -5.190 -0.300 1.00 0.00 O ATOM 200 CB ASP A 16 3.033 -6.588 -1.148 1.00 0.00 C ATOM 201 CG ASP A 16 2.127 -7.351 -2.090 1.00 0.00 C ATOM 202 OD1 ASP A 16 2.059 -6.990 -3.284 1.00 0.00 O ATOM 203 OD2 ASP A 16 1.495 -8.328 -1.642 1.00 0.00 O ATOM 0 H ASP A 16 4.330 -4.989 0.170 1.00 0.00 H new ATOM 0 HA ASP A 16 2.158 -4.651 -1.538 1.00 0.00 H new ATOM 0 HB2 ASP A 16 3.983 -6.394 -1.646 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.250 -7.210 -0.280 1.00 0.00 H new ATOM 208 N ALA A 17 1.335 -6.087 1.327 1.00 0.00 N ATOM 209 CA ALA A 17 0.202 -6.447 2.178 1.00 0.00 C ATOM 210 C ALA A 17 -0.541 -5.213 2.677 1.00 0.00 C ATOM 211 O ALA A 17 -1.758 -5.241 2.866 1.00 0.00 O ATOM 212 CB ALA A 17 0.676 -7.288 3.352 1.00 0.00 C ATOM 0 H ALA A 17 2.247 -6.307 1.727 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.495 -7.031 1.576 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.176 -7.550 3.979 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.147 -8.198 2.981 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.397 -6.719 3.939 1.00 0.00 H new ATOM 218 N LEU A 18 0.196 -4.129 2.884 1.00 0.00 N ATOM 219 CA LEU A 18 -0.389 -2.886 3.365 1.00 0.00 C ATOM 220 C LEU A 18 -1.246 -2.241 2.277 1.00 0.00 C ATOM 221 O LEU A 18 -2.390 -1.855 2.519 1.00 0.00 O ATOM 222 CB LEU A 18 0.718 -1.928 3.820 1.00 0.00 C ATOM 223 CG LEU A 18 0.354 -0.443 3.780 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.347 0.147 5.179 1.00 0.00 C ATOM 225 CD2 LEU A 18 1.321 0.317 2.889 1.00 0.00 C ATOM 0 H LEU A 18 1.203 -4.087 2.725 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.032 -3.107 4.217 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.004 -2.188 4.839 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.595 -2.087 3.192 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.649 -0.349 3.364 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.086 1.204 5.127 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.386 -0.378 5.792 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.336 0.039 5.624 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.047 1.372 2.872 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.334 0.211 3.278 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.277 -0.086 1.877 1.00 0.00 H new ATOM 237 N ALA A 19 -0.691 -2.154 1.074 1.00 0.00 N ATOM 238 CA ALA A 19 -1.379 -1.532 -0.048 1.00 0.00 C ATOM 239 C ALA A 19 -2.587 -2.357 -0.474 1.00 0.00 C ATOM 240 O ALA A 19 -3.606 -1.808 -0.904 1.00 0.00 O ATOM 241 CB ALA A 19 -0.420 -1.356 -1.211 1.00 0.00 C ATOM 0 H ALA A 19 0.239 -2.509 0.851 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.737 -0.552 0.268 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.943 -0.890 -2.046 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.412 -0.722 -0.904 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.039 -2.330 -1.519 1.00 0.00 H new ATOM 247 N ALA A 20 -2.470 -3.672 -0.347 1.00 0.00 N ATOM 248 CA ALA A 20 -3.551 -4.577 -0.712 1.00 0.00 C ATOM 249 C ALA A 20 -4.747 -4.393 0.210 1.00 0.00 C ATOM 250 O ALA A 20 -5.878 -4.233 -0.249 1.00 0.00 O ATOM 251 CB ALA A 20 -3.075 -6.020 -0.670 1.00 0.00 C ATOM 0 H ALA A 20 -1.634 -4.137 0.007 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.861 -4.339 -1.730 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.896 -6.682 -0.946 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.251 -6.152 -1.372 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.736 -6.262 0.337 1.00 0.00 H new ATOM 257 N ALA A 21 -4.485 -4.390 1.514 1.00 0.00 N ATOM 258 CA ALA A 21 -5.540 -4.288 2.514 1.00 0.00 C ATOM 259 C ALA A 21 -6.285 -2.959 2.413 1.00 0.00 C ATOM 260 O ALA A 21 -7.517 -2.926 2.442 1.00 0.00 O ATOM 261 CB ALA A 21 -4.960 -4.461 3.909 1.00 0.00 C ATOM 0 H ALA A 21 -3.545 -4.458 1.903 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.258 -5.086 2.322 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.758 -4.383 4.647 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.488 -5.440 3.988 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.218 -3.684 4.093 1.00 0.00 H new ATOM 267 N LYS A 22 -5.539 -1.866 2.279 1.00 0.00 N ATOM 268 CA LYS A 22 -6.143 -0.538 2.206 1.00 0.00 C ATOM 269 C LYS A 22 -6.969 -0.386 0.930 1.00 0.00 C ATOM 270 O LYS A 22 -7.888 0.431 0.869 1.00 0.00 O ATOM 271 CB LYS A 22 -5.073 0.558 2.297 1.00 0.00 C ATOM 272 CG LYS A 22 -4.117 0.593 1.119 1.00 0.00 C ATOM 273 CD LYS A 22 -3.684 2.010 0.793 1.00 0.00 C ATOM 274 CE LYS A 22 -2.597 2.495 1.739 1.00 0.00 C ATOM 275 NZ LYS A 22 -2.779 3.921 2.108 1.00 0.00 N ATOM 0 H LYS A 22 -4.521 -1.872 2.219 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.813 -0.426 3.059 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.567 1.526 2.379 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.499 0.415 3.212 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.240 -0.014 1.344 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.597 0.149 0.247 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.319 2.053 -0.233 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.544 2.677 0.854 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.602 1.883 2.641 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.622 2.363 1.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.018 4.212 2.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.749 4.508 1.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.698 4.043 2.579 1.00 0.00 H new ATOM 289 N LYS A 23 -6.647 -1.187 -0.082 1.00 0.00 N ATOM 290 CA LYS A 23 -7.414 -1.194 -1.318 1.00 0.00 C ATOM 291 C LYS A 23 -8.793 -1.784 -1.064 1.00 0.00 C ATOM 292 O LYS A 23 -9.810 -1.196 -1.427 1.00 0.00 O ATOM 293 CB LYS A 23 -6.690 -2.006 -2.396 1.00 0.00 C ATOM 294 CG LYS A 23 -7.115 -1.657 -3.814 1.00 0.00 C ATOM 295 CD LYS A 23 -8.174 -2.616 -4.344 1.00 0.00 C ATOM 296 CE LYS A 23 -7.571 -3.956 -4.735 1.00 0.00 C ATOM 297 NZ LYS A 23 -8.147 -4.483 -6.000 1.00 0.00 N ATOM 0 H LYS A 23 -5.861 -1.837 -0.068 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.519 -0.168 -1.670 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.616 -1.846 -2.298 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.872 -3.067 -2.223 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.504 -0.639 -3.836 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -6.244 -1.680 -4.470 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.940 -2.769 -3.584 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.667 -2.172 -5.209 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.492 -3.848 -4.846 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.739 -4.676 -3.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.707 -5.397 -6.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -9.173 -4.611 -5.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.965 -3.810 -6.771 1.00 0.00 H new ATOM 311 N THR A 24 -8.808 -2.948 -0.430 1.00 0.00 N ATOM 312 CA THR A 24 -10.045 -3.636 -0.089 1.00 0.00 C ATOM 313 C THR A 24 -10.920 -2.785 0.831 1.00 0.00 C ATOM 314 O THR A 24 -12.147 -2.796 0.720 1.00 0.00 O ATOM 315 CB THR A 24 -9.742 -4.983 0.589 1.00 0.00 C ATOM 316 OG1 THR A 24 -8.409 -5.397 0.261 1.00 0.00 O ATOM 317 CG2 THR A 24 -10.733 -6.051 0.152 1.00 0.00 C ATOM 0 H THR A 24 -7.964 -3.441 -0.138 1.00 0.00 H new ATOM 0 HA THR A 24 -10.589 -3.812 -1.017 1.00 0.00 H new ATOM 0 HB THR A 24 -9.833 -4.853 1.667 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.217 -6.254 0.695 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.495 -6.993 0.647 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.743 -5.743 0.424 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.672 -6.183 -0.928 1.00 0.00 H new ATOM 325 N ALA A 25 -10.283 -2.041 1.729 1.00 0.00 N ATOM 326 CA ALA A 25 -11.000 -1.145 2.622 1.00 0.00 C ATOM 327 C ALA A 25 -11.773 -0.096 1.826 1.00 0.00 C ATOM 328 O ALA A 25 -12.975 0.078 2.018 1.00 0.00 O ATOM 329 CB ALA A 25 -10.035 -0.479 3.589 1.00 0.00 C ATOM 0 H ALA A 25 -9.271 -2.042 1.856 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.716 -1.731 3.197 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -10.586 0.189 4.251 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.529 -1.242 4.182 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -9.296 0.094 3.029 1.00 0.00 H new ATOM 335 N ALA A 26 -11.079 0.577 0.911 1.00 0.00 N ATOM 336 CA ALA A 26 -11.697 1.607 0.084 1.00 0.00 C ATOM 337 C ALA A 26 -12.737 1.002 -0.848 1.00 0.00 C ATOM 338 O ALA A 26 -13.803 1.578 -1.066 1.00 0.00 O ATOM 339 CB ALA A 26 -10.637 2.350 -0.716 1.00 0.00 C ATOM 0 H ALA A 26 -10.088 0.426 0.725 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.200 2.316 0.742 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.113 3.116 -1.328 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -9.929 2.820 -0.033 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.108 1.647 -1.360 1.00 0.00 H new ATOM 345 N ASP A 27 -12.416 -0.169 -1.390 1.00 0.00 N ATOM 346 CA ASP A 27 -13.325 -0.891 -2.277 1.00 0.00 C ATOM 347 C ASP A 27 -14.653 -1.166 -1.579 1.00 0.00 C ATOM 348 O ASP A 27 -15.729 -0.940 -2.143 1.00 0.00 O ATOM 349 CB ASP A 27 -12.688 -2.209 -2.728 1.00 0.00 C ATOM 350 CG ASP A 27 -13.479 -2.899 -3.821 1.00 0.00 C ATOM 351 OD1 ASP A 27 -13.726 -2.271 -4.870 1.00 0.00 O ATOM 352 OD2 ASP A 27 -13.845 -4.081 -3.640 1.00 0.00 O ATOM 0 H ASP A 27 -11.527 -0.642 -1.229 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.515 -0.270 -3.152 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -11.676 -2.015 -3.085 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -12.601 -2.877 -1.871 1.00 0.00 H new ATOM 357 N ALA A 28 -14.569 -1.630 -0.340 1.00 0.00 N ATOM 358 CA ALA A 28 -15.753 -1.914 0.458 1.00 0.00 C ATOM 359 C ALA A 28 -16.461 -0.621 0.854 1.00 0.00 C ATOM 360 O ALA A 28 -17.690 -0.560 0.881 1.00 0.00 O ATOM 361 CB ALA A 28 -15.374 -2.711 1.697 1.00 0.00 C ATOM 0 H ALA A 28 -13.687 -1.819 0.137 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.440 -2.508 -0.145 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.268 -2.917 2.285 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -14.912 -3.652 1.397 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.669 -2.136 2.298 1.00 0.00 H new ATOM 367 N ALA A 29 -15.681 0.411 1.157 1.00 0.00 N ATOM 368 CA ALA A 29 -16.232 1.707 1.546 1.00 0.00 C ATOM 369 C ALA A 29 -17.046 2.324 0.413 1.00 0.00 C ATOM 370 O ALA A 29 -18.115 2.889 0.643 1.00 0.00 O ATOM 371 CB ALA A 29 -15.121 2.656 1.977 1.00 0.00 C ATOM 0 H ALA A 29 -14.662 0.376 1.141 1.00 0.00 H new ATOM 0 HA ALA A 29 -16.899 1.543 2.392 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -15.552 3.615 2.263 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -14.588 2.230 2.827 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -14.426 2.802 1.150 1.00 0.00 H new ATOM 377 N ALA A 30 -16.538 2.214 -0.808 1.00 0.00 N ATOM 378 CA ALA A 30 -17.229 2.744 -1.975 1.00 0.00 C ATOM 379 C ALA A 30 -18.523 1.978 -2.235 1.00 0.00 C ATOM 380 O ALA A 30 -19.545 2.565 -2.595 1.00 0.00 O ATOM 381 CB ALA A 30 -16.321 2.682 -3.193 1.00 0.00 C ATOM 0 H ALA A 30 -15.648 1.761 -1.015 1.00 0.00 H new ATOM 0 HA ALA A 30 -17.486 3.785 -1.780 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -16.848 3.081 -4.060 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -15.425 3.274 -3.009 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -16.039 1.647 -3.384 1.00 0.00 H new ATOM 387 N ALA A 31 -18.473 0.665 -2.036 1.00 0.00 N ATOM 388 CA ALA A 31 -19.632 -0.190 -2.263 1.00 0.00 C ATOM 389 C ALA A 31 -20.690 0.017 -1.186 1.00 0.00 C ATOM 390 O ALA A 31 -21.871 0.194 -1.488 1.00 0.00 O ATOM 391 CB ALA A 31 -19.207 -1.652 -2.317 1.00 0.00 C ATOM 0 H ALA A 31 -17.640 0.169 -1.717 1.00 0.00 H new ATOM 0 HA ALA A 31 -20.072 0.085 -3.222 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -20.082 -2.279 -2.487 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -18.495 -1.794 -3.130 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -18.739 -1.930 -1.373 1.00 0.00 H new ATOM 397 N ALA A 32 -20.257 0.035 0.068 1.00 0.00 N ATOM 398 CA ALA A 32 -21.172 0.169 1.199 1.00 0.00 C ATOM 399 C ALA A 32 -21.739 1.584 1.301 1.00 0.00 C ATOM 400 O ALA A 32 -22.608 1.856 2.129 1.00 0.00 O ATOM 401 CB ALA A 32 -20.473 -0.216 2.494 1.00 0.00 C ATOM 0 H ALA A 32 -19.274 -0.042 0.330 1.00 0.00 H new ATOM 0 HA ALA A 32 -22.007 -0.511 1.031 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -21.168 -0.111 3.327 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -20.135 -1.250 2.431 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -19.615 0.437 2.652 1.00 0.00 H new ATOM 407 N ALA A 33 -21.246 2.482 0.458 1.00 0.00 N ATOM 408 CA ALA A 33 -21.761 3.843 0.410 1.00 0.00 C ATOM 409 C ALA A 33 -23.056 3.894 -0.393 1.00 0.00 C ATOM 410 O ALA A 33 -23.779 4.893 -0.373 1.00 0.00 O ATOM 411 CB ALA A 33 -20.722 4.780 -0.191 1.00 0.00 C ATOM 0 H ALA A 33 -20.491 2.292 -0.201 1.00 0.00 H new ATOM 0 HA ALA A 33 -21.975 4.171 1.427 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -21.121 5.794 -0.221 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -19.820 4.763 0.420 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -20.481 4.455 -1.203 1.00 0.00 H new ATOM 417 N ALA A 34 -23.346 2.807 -1.098 1.00 0.00 N ATOM 418 CA ALA A 34 -24.551 2.713 -1.905 1.00 0.00 C ATOM 419 C ALA A 34 -25.362 1.487 -1.507 1.00 0.00 C ATOM 420 O ALA A 34 -26.056 0.888 -2.329 1.00 0.00 O ATOM 421 CB ALA A 34 -24.189 2.668 -3.383 1.00 0.00 C ATOM 0 H ALA A 34 -22.757 1.975 -1.125 1.00 0.00 H new ATOM 0 HA ALA A 34 -25.164 3.597 -1.728 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -25.099 2.598 -3.979 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -23.648 3.575 -3.653 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -23.560 1.799 -3.577 1.00 0.00 H new ATOM 427 N ALA A 35 -25.270 1.120 -0.240 1.00 0.00 N ATOM 428 CA ALA A 35 -25.967 -0.048 0.264 1.00 0.00 C ATOM 429 C ALA A 35 -26.708 0.298 1.543 1.00 0.00 C ATOM 430 O ALA A 35 -26.269 1.237 2.237 1.00 0.00 O ATOM 431 CB ALA A 35 -24.986 -1.183 0.509 1.00 0.00 C ATOM 432 OXT ALA A 35 -27.725 -0.362 1.849 1.00 0.00 O ATOM 0 H ALA A 35 -24.718 1.616 0.459 1.00 0.00 H new ATOM 0 HA ALA A 35 -26.692 -0.374 -0.482 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -25.523 -2.053 0.887 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -24.488 -1.442 -0.426 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -24.242 -0.869 1.241 1.00 0.00 H new TER 438 ALA A 35