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+ 131:sc= 0.0774 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 MET CE :methyl -179:sc= 0 (180deg=-0.00126) USER MOD Single : A 4 ASN : amide:sc= -0.444 K(o=-0.44,f=-5.2!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 91:sc= 1.25 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.157) USER MOD Single : A 24 THR OG1 : rot 176:sc= -0.375 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 29.666 -15.994 0.861 1.00 0.00 N ATOM 2 CA GLY A 1 28.517 -15.093 1.117 1.00 0.00 C ATOM 3 C GLY A 1 27.239 -15.654 0.540 1.00 0.00 C ATOM 4 O GLY A 1 27.279 -16.441 -0.406 1.00 0.00 O ATOM 0 H1 GLY A 1 30.458 -15.444 0.471 1.00 0.00 H new ATOM 0 H2 GLY A 1 29.961 -16.442 1.752 1.00 0.00 H new ATOM 0 H3 GLY A 1 29.386 -16.729 0.180 1.00 0.00 H new ATOM 0 HA2 GLY A 1 28.400 -14.946 2.191 1.00 0.00 H new ATOM 0 HA3 GLY A 1 28.716 -14.114 0.681 1.00 0.00 H new ATOM 10 N SER A 2 26.109 -15.258 1.102 1.00 0.00 N ATOM 11 CA SER A 2 24.820 -15.764 0.659 1.00 0.00 C ATOM 12 C SER A 2 23.865 -14.624 0.315 1.00 0.00 C ATOM 13 O SER A 2 23.870 -13.578 0.968 1.00 0.00 O ATOM 14 CB SER A 2 24.208 -16.654 1.744 1.00 0.00 C ATOM 15 OG SER A 2 25.086 -16.781 2.855 1.00 0.00 O ATOM 0 H SER A 2 26.058 -14.586 1.868 1.00 0.00 H new ATOM 0 HA SER A 2 24.979 -16.353 -0.244 1.00 0.00 H new ATOM 0 HB2 SER A 2 23.259 -16.232 2.073 1.00 0.00 H new ATOM 0 HB3 SER A 2 23.993 -17.640 1.332 1.00 0.00 H new ATOM 0 HG SER A 2 24.672 -17.352 3.535 1.00 0.00 H new ATOM 21 N MET A 3 23.066 -14.828 -0.722 1.00 0.00 N ATOM 22 CA MET A 3 22.046 -13.865 -1.107 1.00 0.00 C ATOM 23 C MET A 3 20.863 -13.968 -0.158 1.00 0.00 C ATOM 24 O MET A 3 20.192 -15.001 -0.105 1.00 0.00 O ATOM 25 CB MET A 3 21.578 -14.124 -2.540 1.00 0.00 C ATOM 26 CG MET A 3 21.667 -12.906 -3.442 1.00 0.00 C ATOM 27 SD MET A 3 20.670 -13.072 -4.937 1.00 0.00 S ATOM 28 CE MET A 3 21.555 -14.371 -5.795 1.00 0.00 C ATOM 0 H MET A 3 23.105 -15.657 -1.315 1.00 0.00 H new ATOM 0 HA MET A 3 22.473 -12.863 -1.054 1.00 0.00 H new ATOM 0 HB2 MET A 3 22.178 -14.927 -2.969 1.00 0.00 H new ATOM 0 HB3 MET A 3 20.546 -14.474 -2.518 1.00 0.00 H new ATOM 0 HG2 MET A 3 21.341 -12.025 -2.889 1.00 0.00 H new ATOM 0 HG3 MET A 3 22.708 -12.741 -3.721 1.00 0.00 H new ATOM 0 HE1 MET A 3 21.068 -14.574 -6.749 1.00 0.00 H new ATOM 0 HE2 MET A 3 22.583 -14.055 -5.972 1.00 0.00 H new ATOM 0 HE3 MET A 3 21.553 -15.276 -5.187 1.00 0.00 H new ATOM 38 N ASN A 4 20.613 -12.905 0.595 1.00 0.00 N ATOM 39 CA ASN A 4 19.545 -12.914 1.584 1.00 0.00 C ATOM 40 C ASN A 4 18.189 -12.721 0.929 1.00 0.00 C ATOM 41 O ASN A 4 17.965 -11.756 0.195 1.00 0.00 O ATOM 42 CB ASN A 4 19.752 -11.831 2.639 1.00 0.00 C ATOM 43 CG ASN A 4 19.183 -12.229 3.988 1.00 0.00 C ATOM 44 OD1 ASN A 4 18.046 -12.690 4.083 1.00 0.00 O ATOM 45 ND2 ASN A 4 19.959 -12.041 5.042 1.00 0.00 N ATOM 0 H ASN A 4 21.133 -12.029 0.540 1.00 0.00 H new ATOM 0 HA ASN A 4 19.573 -13.890 2.069 1.00 0.00 H new ATOM 0 HB2 ASN A 4 20.817 -11.626 2.742 1.00 0.00 H new ATOM 0 HB3 ASN A 4 19.280 -10.907 2.306 1.00 0.00 H new ATOM 0 HD21 ASN A 4 19.620 -12.281 5.974 1.00 0.00 H new ATOM 0 HD22 ASN A 4 20.896 -11.656 4.923 1.00 0.00 H new ATOM 52 N ALA A 5 17.296 -13.652 1.204 1.00 0.00 N ATOM 53 CA ALA A 5 15.928 -13.594 0.712 1.00 0.00 C ATOM 54 C ALA A 5 14.960 -13.126 1.810 1.00 0.00 C ATOM 55 O ALA A 5 14.148 -12.237 1.561 1.00 0.00 O ATOM 56 CB ALA A 5 15.501 -14.941 0.146 1.00 0.00 C ATOM 0 H ALA A 5 17.496 -14.473 1.776 1.00 0.00 H new ATOM 0 HA ALA A 5 15.893 -12.860 -0.093 1.00 0.00 H new ATOM 0 HB1 ALA A 5 14.475 -14.875 -0.216 1.00 0.00 H new ATOM 0 HB2 ALA A 5 16.160 -15.215 -0.678 1.00 0.00 H new ATOM 0 HB3 ALA A 5 15.562 -15.699 0.926 1.00 0.00 H new ATOM 62 N PRO A 6 15.017 -13.706 3.038 1.00 0.00 N ATOM 63 CA PRO A 6 14.170 -13.264 4.158 1.00 0.00 C ATOM 64 C PRO A 6 14.247 -11.757 4.408 1.00 0.00 C ATOM 65 O PRO A 6 13.253 -11.136 4.786 1.00 0.00 O ATOM 66 CB PRO A 6 14.731 -14.028 5.355 1.00 0.00 C ATOM 67 CG PRO A 6 15.311 -15.261 4.766 1.00 0.00 C ATOM 68 CD PRO A 6 15.866 -14.853 3.432 1.00 0.00 C ATOM 0 HA PRO A 6 13.116 -13.460 3.960 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.487 -13.444 5.880 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.950 -14.262 6.078 1.00 0.00 H new ATOM 0 HG2 PRO A 6 16.092 -15.670 5.406 1.00 0.00 H new ATOM 0 HG3 PRO A 6 14.552 -16.036 4.654 1.00 0.00 H new ATOM 0 HD2 PRO A 6 16.916 -14.569 3.504 1.00 0.00 H new ATOM 0 HD3 PRO A 6 15.805 -15.665 2.707 1.00 0.00 H new ATOM 76 N ALA A 7 15.425 -11.173 4.196 1.00 0.00 N ATOM 77 CA ALA A 7 15.603 -9.730 4.353 1.00 0.00 C ATOM 78 C ALA A 7 14.742 -8.964 3.351 1.00 0.00 C ATOM 79 O ALA A 7 14.164 -7.925 3.674 1.00 0.00 O ATOM 80 CB ALA A 7 17.067 -9.356 4.189 1.00 0.00 C ATOM 0 H ALA A 7 16.268 -11.674 3.916 1.00 0.00 H new ATOM 0 HA ALA A 7 15.283 -9.454 5.358 1.00 0.00 H new ATOM 0 HB1 ALA A 7 17.183 -8.279 4.309 1.00 0.00 H new ATOM 0 HB2 ALA A 7 17.661 -9.871 4.944 1.00 0.00 H new ATOM 0 HB3 ALA A 7 17.409 -9.650 3.196 1.00 0.00 H new ATOM 86 N ARG A 8 14.651 -9.493 2.140 1.00 0.00 N ATOM 87 CA ARG A 8 13.843 -8.880 1.097 1.00 0.00 C ATOM 88 C ARG A 8 12.365 -9.127 1.365 1.00 0.00 C ATOM 89 O ARG A 8 11.530 -8.249 1.149 1.00 0.00 O ATOM 90 CB ARG A 8 14.226 -9.442 -0.274 1.00 0.00 C ATOM 91 CG ARG A 8 15.357 -8.690 -0.948 1.00 0.00 C ATOM 92 CD ARG A 8 14.913 -8.083 -2.265 1.00 0.00 C ATOM 93 NE ARG A 8 16.008 -7.389 -2.934 1.00 0.00 N ATOM 94 CZ ARG A 8 16.490 -7.731 -4.128 1.00 0.00 C ATOM 95 NH1 ARG A 8 15.928 -8.714 -4.823 1.00 0.00 N ATOM 96 NH2 ARG A 8 17.518 -7.069 -4.643 1.00 0.00 N ATOM 0 H ARG A 8 15.128 -10.348 1.855 1.00 0.00 H new ATOM 0 HA ARG A 8 14.030 -7.806 1.100 1.00 0.00 H new ATOM 0 HB2 ARG A 8 14.514 -10.487 -0.161 1.00 0.00 H new ATOM 0 HB3 ARG A 8 13.350 -9.421 -0.923 1.00 0.00 H new ATOM 0 HG2 ARG A 8 15.717 -7.902 -0.286 1.00 0.00 H new ATOM 0 HG3 ARG A 8 16.193 -9.367 -1.122 1.00 0.00 H new ATOM 0 HD2 ARG A 8 14.527 -8.868 -2.916 1.00 0.00 H new ATOM 0 HD3 ARG A 8 14.094 -7.386 -2.087 1.00 0.00 H new ATOM 0 HE ARG A 8 16.431 -6.592 -2.458 1.00 0.00 H new ATOM 0 HH11 ARG A 8 15.123 -9.212 -4.443 1.00 0.00 H new ATOM 0 HH12 ARG A 8 16.302 -8.971 -5.737 1.00 0.00 H new ATOM 0 HH21 ARG A 8 17.939 -6.298 -4.125 1.00 0.00 H new ATOM 0 HH22 ARG A 8 17.887 -7.331 -5.557 1.00 0.00 H new ATOM 110 N ALA A 9 12.056 -10.325 1.852 1.00 0.00 N ATOM 111 CA ALA A 9 10.685 -10.711 2.154 1.00 0.00 C ATOM 112 C ALA A 9 10.056 -9.762 3.168 1.00 0.00 C ATOM 113 O ALA A 9 8.900 -9.359 3.020 1.00 0.00 O ATOM 114 CB ALA A 9 10.650 -12.136 2.678 1.00 0.00 C ATOM 0 H ALA A 9 12.746 -11.051 2.047 1.00 0.00 H new ATOM 0 HA ALA A 9 10.105 -10.653 1.233 1.00 0.00 H new ATOM 0 HB1 ALA A 9 9.621 -12.416 2.901 1.00 0.00 H new ATOM 0 HB2 ALA A 9 11.054 -12.811 1.924 1.00 0.00 H new ATOM 0 HB3 ALA A 9 11.250 -12.205 3.586 1.00 0.00 H new ATOM 120 N ALA A 10 10.830 -9.403 4.184 1.00 0.00 N ATOM 121 CA ALA A 10 10.362 -8.503 5.231 1.00 0.00 C ATOM 122 C ALA A 10 9.922 -7.160 4.655 1.00 0.00 C ATOM 123 O ALA A 10 8.847 -6.656 4.982 1.00 0.00 O ATOM 124 CB ALA A 10 11.454 -8.295 6.268 1.00 0.00 C ATOM 0 H ALA A 10 11.791 -9.723 4.306 1.00 0.00 H new ATOM 0 HA ALA A 10 9.496 -8.963 5.708 1.00 0.00 H new ATOM 0 HB1 ALA A 10 11.094 -7.621 7.045 1.00 0.00 H new ATOM 0 HB2 ALA A 10 11.720 -9.254 6.713 1.00 0.00 H new ATOM 0 HB3 ALA A 10 12.332 -7.861 5.790 1.00 0.00 H new ATOM 130 N ALA A 11 10.748 -6.596 3.785 1.00 0.00 N ATOM 131 CA ALA A 11 10.487 -5.276 3.222 1.00 0.00 C ATOM 132 C ALA A 11 9.451 -5.333 2.104 1.00 0.00 C ATOM 133 O ALA A 11 8.729 -4.363 1.861 1.00 0.00 O ATOM 134 CB ALA A 11 11.780 -4.668 2.710 1.00 0.00 C ATOM 0 H ALA A 11 11.608 -7.033 3.452 1.00 0.00 H new ATOM 0 HA ALA A 11 10.080 -4.648 4.015 1.00 0.00 H new ATOM 0 HB1 ALA A 11 11.578 -3.682 2.291 1.00 0.00 H new ATOM 0 HB2 ALA A 11 12.489 -4.574 3.533 1.00 0.00 H new ATOM 0 HB3 ALA A 11 12.204 -5.310 1.938 1.00 0.00 H new ATOM 140 N LYS A 12 9.384 -6.468 1.426 1.00 0.00 N ATOM 141 CA LYS A 12 8.475 -6.635 0.299 1.00 0.00 C ATOM 142 C LYS A 12 7.033 -6.786 0.766 1.00 0.00 C ATOM 143 O LYS A 12 6.180 -5.959 0.446 1.00 0.00 O ATOM 144 CB LYS A 12 8.880 -7.854 -0.532 1.00 0.00 C ATOM 145 CG LYS A 12 8.457 -7.772 -1.990 1.00 0.00 C ATOM 146 CD LYS A 12 9.107 -6.590 -2.691 1.00 0.00 C ATOM 147 CE LYS A 12 8.070 -5.704 -3.359 1.00 0.00 C ATOM 148 NZ LYS A 12 7.691 -6.211 -4.703 1.00 0.00 N ATOM 0 H LYS A 12 9.949 -7.291 1.636 1.00 0.00 H new ATOM 0 HA LYS A 12 8.542 -5.738 -0.317 1.00 0.00 H new ATOM 0 HB2 LYS A 12 9.963 -7.971 -0.484 1.00 0.00 H new ATOM 0 HB3 LYS A 12 8.442 -8.747 -0.086 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.729 -8.695 -2.502 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.372 -7.682 -2.051 1.00 0.00 H new ATOM 0 HD2 LYS A 12 9.677 -6.005 -1.969 1.00 0.00 H new ATOM 0 HD3 LYS A 12 9.814 -6.952 -3.437 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.182 -5.646 -2.729 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.463 -4.691 -3.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.982 -5.579 -5.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.533 -6.242 -5.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.293 -7.167 -4.614 1.00 0.00 H new ATOM 162 N THR A 13 6.774 -7.835 1.541 1.00 0.00 N ATOM 163 CA THR A 13 5.420 -8.160 1.976 1.00 0.00 C ATOM 164 C THR A 13 4.816 -7.039 2.824 1.00 0.00 C ATOM 165 O THR A 13 3.602 -6.845 2.826 1.00 0.00 O ATOM 166 CB THR A 13 5.392 -9.480 2.772 1.00 0.00 C ATOM 167 OG1 THR A 13 6.508 -10.305 2.397 1.00 0.00 O ATOM 168 CG2 THR A 13 4.100 -10.238 2.519 1.00 0.00 C ATOM 0 H THR A 13 7.489 -8.478 1.882 1.00 0.00 H new ATOM 0 HA THR A 13 4.819 -8.276 1.074 1.00 0.00 H new ATOM 0 HB THR A 13 5.455 -9.237 3.833 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.271 -10.108 2.980 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.104 -11.165 3.092 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.253 -9.625 2.827 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.015 -10.468 1.457 1.00 0.00 H new ATOM 176 N ALA A 14 5.668 -6.296 3.524 1.00 0.00 N ATOM 177 CA ALA A 14 5.208 -5.184 4.352 1.00 0.00 C ATOM 178 C ALA A 14 4.531 -4.111 3.505 1.00 0.00 C ATOM 179 O ALA A 14 3.470 -3.590 3.863 1.00 0.00 O ATOM 180 CB ALA A 14 6.375 -4.586 5.122 1.00 0.00 C ATOM 0 H ALA A 14 6.677 -6.442 3.535 1.00 0.00 H new ATOM 0 HA ALA A 14 4.474 -5.569 5.060 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.020 -3.758 5.736 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.817 -5.349 5.763 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.125 -4.222 4.420 1.00 0.00 H new ATOM 186 N ALA A 15 5.152 -3.778 2.381 1.00 0.00 N ATOM 187 CA ALA A 15 4.609 -2.775 1.477 1.00 0.00 C ATOM 188 C ALA A 15 3.489 -3.364 0.627 1.00 0.00 C ATOM 189 O ALA A 15 2.459 -2.726 0.402 1.00 0.00 O ATOM 190 CB ALA A 15 5.713 -2.217 0.588 1.00 0.00 C ATOM 0 H ALA A 15 6.034 -4.189 2.074 1.00 0.00 H new ATOM 0 HA ALA A 15 4.193 -1.963 2.073 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.295 -1.468 -0.084 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.483 -1.759 1.209 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.152 -3.025 0.003 1.00 0.00 H new ATOM 196 N ASP A 16 3.699 -4.592 0.170 1.00 0.00 N ATOM 197 CA ASP A 16 2.771 -5.255 -0.742 1.00 0.00 C ATOM 198 C ASP A 16 1.416 -5.506 -0.088 1.00 0.00 C ATOM 199 O ASP A 16 0.370 -5.256 -0.692 1.00 0.00 O ATOM 200 CB ASP A 16 3.359 -6.580 -1.221 1.00 0.00 C ATOM 201 CG ASP A 16 3.668 -6.580 -2.702 1.00 0.00 C ATOM 202 OD1 ASP A 16 4.775 -6.161 -3.082 1.00 0.00 O ATOM 203 OD2 ASP A 16 2.800 -7.004 -3.498 1.00 0.00 O ATOM 0 H ASP A 16 4.512 -5.155 0.418 1.00 0.00 H new ATOM 0 HA ASP A 16 2.619 -4.590 -1.592 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.272 -6.790 -0.664 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.658 -7.385 -1.000 1.00 0.00 H new ATOM 208 N ALA A 17 1.433 -5.997 1.148 1.00 0.00 N ATOM 209 CA ALA A 17 0.199 -6.304 1.865 1.00 0.00 C ATOM 210 C ALA A 17 -0.628 -5.044 2.089 1.00 0.00 C ATOM 211 O ALA A 17 -1.852 -5.062 1.947 1.00 0.00 O ATOM 212 CB ALA A 17 0.503 -6.980 3.195 1.00 0.00 C ATOM 0 H ALA A 17 2.286 -6.191 1.673 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.383 -6.992 1.251 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.430 -7.200 3.713 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.046 -7.908 3.016 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.111 -6.317 3.810 1.00 0.00 H new ATOM 218 N LEU A 18 0.050 -3.950 2.415 1.00 0.00 N ATOM 219 CA LEU A 18 -0.619 -2.675 2.647 1.00 0.00 C ATOM 220 C LEU A 18 -1.294 -2.179 1.374 1.00 0.00 C ATOM 221 O LEU A 18 -2.413 -1.673 1.413 1.00 0.00 O ATOM 222 CB LEU A 18 0.378 -1.628 3.150 1.00 0.00 C ATOM 223 CG LEU A 18 -0.173 -0.203 3.255 1.00 0.00 C ATOM 224 CD1 LEU A 18 -0.271 0.228 4.711 1.00 0.00 C ATOM 225 CD2 LEU A 18 0.697 0.765 2.462 1.00 0.00 C ATOM 0 H LEU A 18 1.064 -3.920 2.525 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.383 -2.830 3.409 1.00 0.00 H new ATOM 0 HB2 LEU A 18 0.739 -1.935 4.132 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.240 -1.619 2.482 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.176 -0.189 2.829 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.665 1.243 4.764 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.937 -0.448 5.247 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.719 0.198 5.167 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.291 1.773 2.548 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.713 0.748 2.857 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.710 0.467 1.414 1.00 0.00 H new ATOM 237 N ALA A 19 -0.607 -2.335 0.245 1.00 0.00 N ATOM 238 CA ALA A 19 -1.145 -1.918 -1.043 1.00 0.00 C ATOM 239 C ALA A 19 -2.459 -2.632 -1.337 1.00 0.00 C ATOM 240 O ALA A 19 -3.429 -2.016 -1.788 1.00 0.00 O ATOM 241 CB ALA A 19 -0.136 -2.185 -2.148 1.00 0.00 C ATOM 0 H ALA A 19 0.324 -2.748 0.198 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.342 -0.847 -1.002 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.552 -1.868 -3.105 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.779 -1.628 -1.948 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.089 -3.251 -2.185 1.00 0.00 H new ATOM 247 N ALA A 20 -2.489 -3.929 -1.057 1.00 0.00 N ATOM 248 CA ALA A 20 -3.688 -4.733 -1.266 1.00 0.00 C ATOM 249 C ALA A 20 -4.790 -4.333 -0.290 1.00 0.00 C ATOM 250 O ALA A 20 -5.941 -4.140 -0.685 1.00 0.00 O ATOM 251 CB ALA A 20 -3.364 -6.213 -1.122 1.00 0.00 C ATOM 0 H ALA A 20 -1.695 -4.448 -0.684 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.048 -4.550 -2.278 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.268 -6.801 -1.281 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.614 -6.495 -1.861 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.977 -6.405 -0.121 1.00 0.00 H new ATOM 257 N ALA A 21 -4.424 -4.186 0.980 1.00 0.00 N ATOM 258 CA ALA A 21 -5.381 -3.836 2.027 1.00 0.00 C ATOM 259 C ALA A 21 -5.962 -2.441 1.808 1.00 0.00 C ATOM 260 O ALA A 21 -7.100 -2.162 2.192 1.00 0.00 O ATOM 261 CB ALA A 21 -4.722 -3.927 3.395 1.00 0.00 C ATOM 0 H ALA A 21 -3.466 -4.304 1.311 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.204 -4.550 1.981 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.446 -3.664 4.166 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.368 -4.945 3.562 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.878 -3.238 3.439 1.00 0.00 H new ATOM 267 N LYS A 22 -5.176 -1.568 1.189 1.00 0.00 N ATOM 268 CA LYS A 22 -5.627 -0.218 0.874 1.00 0.00 C ATOM 269 C LYS A 22 -6.797 -0.265 -0.101 1.00 0.00 C ATOM 270 O LYS A 22 -7.687 0.583 -0.060 1.00 0.00 O ATOM 271 CB LYS A 22 -4.481 0.603 0.282 1.00 0.00 C ATOM 272 CG LYS A 22 -3.635 1.306 1.327 1.00 0.00 C ATOM 273 CD LYS A 22 -4.274 2.609 1.773 1.00 0.00 C ATOM 274 CE LYS A 22 -3.942 2.930 3.222 1.00 0.00 C ATOM 275 NZ LYS A 22 -4.505 4.242 3.638 1.00 0.00 N ATOM 0 H LYS A 22 -4.221 -1.772 0.895 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.958 0.260 1.796 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.842 -0.053 -0.309 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.893 1.347 -0.401 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.500 0.652 2.188 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.644 1.506 0.920 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.930 3.421 1.132 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.355 2.544 1.653 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.334 2.144 3.868 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.860 2.940 3.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.258 4.426 4.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.111 4.995 3.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.540 4.224 3.536 1.00 0.00 H new ATOM 289 N LYS A 23 -6.795 -1.264 -0.972 1.00 0.00 N ATOM 290 CA LYS A 23 -7.882 -1.447 -1.918 1.00 0.00 C ATOM 291 C LYS A 23 -9.109 -2.015 -1.211 1.00 0.00 C ATOM 292 O LYS A 23 -10.235 -1.617 -1.499 1.00 0.00 O ATOM 293 CB LYS A 23 -7.453 -2.374 -3.054 1.00 0.00 C ATOM 294 CG LYS A 23 -8.226 -2.159 -4.342 1.00 0.00 C ATOM 295 CD LYS A 23 -7.502 -1.202 -5.278 1.00 0.00 C ATOM 296 CE LYS A 23 -8.433 -0.663 -6.353 1.00 0.00 C ATOM 297 NZ LYS A 23 -9.188 -1.745 -7.032 1.00 0.00 N ATOM 0 H LYS A 23 -6.052 -1.959 -1.042 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.138 -0.475 -2.341 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.391 -2.227 -3.249 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.578 -3.408 -2.734 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.373 -3.116 -4.842 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.215 -1.764 -4.111 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.089 -0.373 -4.704 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.662 -1.715 -5.746 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.134 0.041 -5.905 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.852 -0.109 -7.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.609 -1.377 -7.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.543 -2.528 -7.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.942 -2.089 -6.404 1.00 0.00 H new ATOM 311 N THR A 24 -8.881 -2.927 -0.271 1.00 0.00 N ATOM 312 CA THR A 24 -9.967 -3.542 0.485 1.00 0.00 C ATOM 313 C THR A 24 -10.719 -2.502 1.314 1.00 0.00 C ATOM 314 O THR A 24 -11.940 -2.579 1.469 1.00 0.00 O ATOM 315 CB THR A 24 -9.430 -4.645 1.415 1.00 0.00 C ATOM 316 OG1 THR A 24 -8.193 -5.158 0.903 1.00 0.00 O ATOM 317 CG2 THR A 24 -10.437 -5.776 1.551 1.00 0.00 C ATOM 0 H THR A 24 -7.951 -3.257 -0.014 1.00 0.00 H new ATOM 0 HA THR A 24 -10.656 -3.984 -0.235 1.00 0.00 H new ATOM 0 HB THR A 24 -9.262 -4.210 2.400 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.824 -5.812 1.533 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.035 -6.543 2.213 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.366 -5.388 1.968 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.632 -6.209 0.570 1.00 0.00 H new ATOM 325 N ALA A 25 -9.985 -1.525 1.831 1.00 0.00 N ATOM 326 CA ALA A 25 -10.582 -0.443 2.602 1.00 0.00 C ATOM 327 C ALA A 25 -11.569 0.347 1.746 1.00 0.00 C ATOM 328 O ALA A 25 -12.688 0.635 2.174 1.00 0.00 O ATOM 329 CB ALA A 25 -9.505 0.477 3.153 1.00 0.00 C ATOM 0 H ALA A 25 -8.972 -1.460 1.730 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.125 -0.880 3.440 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.970 1.279 3.726 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.837 -0.091 3.800 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.934 0.904 2.328 1.00 0.00 H new ATOM 335 N ALA A 26 -11.149 0.679 0.528 1.00 0.00 N ATOM 336 CA ALA A 26 -12.001 1.405 -0.405 1.00 0.00 C ATOM 337 C ALA A 26 -13.149 0.521 -0.872 1.00 0.00 C ATOM 338 O ALA A 26 -14.280 0.979 -1.028 1.00 0.00 O ATOM 339 CB ALA A 26 -11.186 1.890 -1.595 1.00 0.00 C ATOM 0 H ALA A 26 -10.222 0.456 0.165 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.419 2.272 0.107 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.835 2.431 -2.284 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.393 2.553 -1.247 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.745 1.035 -2.107 1.00 0.00 H new ATOM 345 N ASP A 27 -12.840 -0.754 -1.078 1.00 0.00 N ATOM 346 CA ASP A 27 -13.831 -1.751 -1.477 1.00 0.00 C ATOM 347 C ASP A 27 -14.992 -1.775 -0.489 1.00 0.00 C ATOM 348 O ASP A 27 -16.159 -1.726 -0.880 1.00 0.00 O ATOM 349 CB ASP A 27 -13.163 -3.131 -1.559 1.00 0.00 C ATOM 350 CG ASP A 27 -14.119 -4.251 -1.931 1.00 0.00 C ATOM 351 OD1 ASP A 27 -15.061 -4.012 -2.714 1.00 0.00 O ATOM 352 OD2 ASP A 27 -13.914 -5.391 -1.453 1.00 0.00 O ATOM 0 H ASP A 27 -11.897 -1.127 -0.974 1.00 0.00 H new ATOM 0 HA ASP A 27 -14.229 -1.489 -2.457 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.359 -3.093 -2.294 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -12.705 -3.361 -0.597 1.00 0.00 H new ATOM 357 N ALA A 28 -14.661 -1.812 0.794 1.00 0.00 N ATOM 358 CA ALA A 28 -15.665 -1.815 1.846 1.00 0.00 C ATOM 359 C ALA A 28 -16.406 -0.480 1.902 1.00 0.00 C ATOM 360 O ALA A 28 -17.622 -0.443 2.088 1.00 0.00 O ATOM 361 CB ALA A 28 -15.020 -2.115 3.186 1.00 0.00 C ATOM 0 H ALA A 28 -13.699 -1.840 1.132 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.391 -2.596 1.620 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -15.782 -2.114 3.965 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -14.541 -3.093 3.148 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.273 -1.353 3.409 1.00 0.00 H new ATOM 367 N ALA A 29 -15.668 0.613 1.731 1.00 0.00 N ATOM 368 CA ALA A 29 -16.246 1.953 1.787 1.00 0.00 C ATOM 369 C ALA A 29 -17.252 2.175 0.660 1.00 0.00 C ATOM 370 O ALA A 29 -18.257 2.867 0.839 1.00 0.00 O ATOM 371 CB ALA A 29 -15.145 2.999 1.729 1.00 0.00 C ATOM 0 H ALA A 29 -14.664 0.597 1.552 1.00 0.00 H new ATOM 0 HA ALA A 29 -16.781 2.050 2.732 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -15.586 3.995 1.771 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -14.471 2.865 2.575 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -14.587 2.889 0.799 1.00 0.00 H new ATOM 377 N ALA A 30 -16.970 1.590 -0.496 1.00 0.00 N ATOM 378 CA ALA A 30 -17.860 1.686 -1.644 1.00 0.00 C ATOM 379 C ALA A 30 -19.075 0.785 -1.467 1.00 0.00 C ATOM 380 O ALA A 30 -20.173 1.106 -1.927 1.00 0.00 O ATOM 381 CB ALA A 30 -17.114 1.332 -2.922 1.00 0.00 C ATOM 0 H ALA A 30 -16.127 1.041 -0.664 1.00 0.00 H new ATOM 0 HA ALA A 30 -18.211 2.715 -1.719 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -17.792 1.408 -3.772 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -16.281 2.021 -3.060 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -16.734 0.313 -2.851 1.00 0.00 H new ATOM 387 N ALA A 31 -18.875 -0.345 -0.798 1.00 0.00 N ATOM 388 CA ALA A 31 -19.968 -1.261 -0.507 1.00 0.00 C ATOM 389 C ALA A 31 -20.907 -0.647 0.521 1.00 0.00 C ATOM 390 O ALA A 31 -22.133 -0.734 0.401 1.00 0.00 O ATOM 391 CB ALA A 31 -19.427 -2.587 -0.007 1.00 0.00 C ATOM 0 H ALA A 31 -17.966 -0.647 -0.448 1.00 0.00 H new ATOM 0 HA ALA A 31 -20.527 -1.442 -1.425 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -20.256 -3.261 0.206 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -18.787 -3.030 -0.770 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -18.849 -2.424 0.902 1.00 0.00 H new ATOM 397 N ALA A 32 -20.321 -0.016 1.527 1.00 0.00 N ATOM 398 CA ALA A 32 -21.082 0.698 2.539 1.00 0.00 C ATOM 399 C ALA A 32 -21.492 2.059 2.011 1.00 0.00 C ATOM 400 O ALA A 32 -21.013 3.090 2.476 1.00 0.00 O ATOM 401 CB ALA A 32 -20.269 0.832 3.818 1.00 0.00 C ATOM 0 H ALA A 32 -19.311 0.015 1.664 1.00 0.00 H new ATOM 0 HA ALA A 32 -21.984 0.132 2.772 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -20.853 1.369 4.566 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -20.019 -0.159 4.196 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -19.352 1.383 3.610 1.00 0.00 H new ATOM 407 N ALA A 33 -22.373 2.031 1.018 1.00 0.00 N ATOM 408 CA ALA A 33 -22.882 3.241 0.390 1.00 0.00 C ATOM 409 C ALA A 33 -23.555 4.147 1.411 1.00 0.00 C ATOM 410 O ALA A 33 -24.723 3.957 1.759 1.00 0.00 O ATOM 411 CB ALA A 33 -23.849 2.890 -0.731 1.00 0.00 C ATOM 0 H ALA A 33 -22.753 1.169 0.627 1.00 0.00 H new ATOM 0 HA ALA A 33 -22.037 3.783 -0.034 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -24.221 3.806 -1.191 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -23.334 2.290 -1.482 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -24.686 2.322 -0.325 1.00 0.00 H new ATOM 417 N ALA A 34 -22.778 5.098 1.912 1.00 0.00 N ATOM 418 CA ALA A 34 -23.264 6.117 2.839 1.00 0.00 C ATOM 419 C ALA A 34 -23.646 5.494 4.176 1.00 0.00 C ATOM 420 O ALA A 34 -24.695 5.800 4.752 1.00 0.00 O ATOM 421 CB ALA A 34 -24.432 6.893 2.239 1.00 0.00 C ATOM 0 H ALA A 34 -21.787 5.187 1.687 1.00 0.00 H new ATOM 0 HA ALA A 34 -22.454 6.825 3.017 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -24.773 7.645 2.951 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -24.110 7.383 1.320 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -25.249 6.207 2.016 1.00 0.00 H new ATOM 427 N ALA A 35 -22.797 4.599 4.656 1.00 0.00 N ATOM 428 CA ALA A 35 -22.998 3.976 5.951 1.00 0.00 C ATOM 429 C ALA A 35 -22.107 4.639 6.987 1.00 0.00 C ATOM 430 O ALA A 35 -22.627 5.431 7.796 1.00 0.00 O ATOM 431 CB ALA A 35 -22.722 2.482 5.871 1.00 0.00 C ATOM 432 OXT ALA A 35 -20.885 4.395 6.970 1.00 0.00 O ATOM 0 H ALA A 35 -21.959 4.288 4.164 1.00 0.00 H new ATOM 0 HA ALA A 35 -24.037 4.109 6.252 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -22.877 2.030 6.851 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -23.399 2.025 5.149 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -21.691 2.319 5.556 1.00 0.00 H new TER 438 ALA A 35