USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 170 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 Set 1.1: A 9 SER OG : rot 180:sc= -0.0109 USER MOD Set 1.2: A 12 MET CE :methyl 163:sc= -0.184 (180deg=-0.557) USER MOD Set 2.1: A 2 LYS NZ :NH3+ 180:sc= -3.2 (180deg=-0.798) USER MOD Set 2.2: A 7 LYS NZ :NH3+ -147:sc= -2.45 (180deg=-0.608) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 92:sc= 0.158 USER MOD Single : A 16 CYS SG : rot 46:sc= 1.27 USER MOD Single : A 17 THR OG1 : rot -41:sc= 0.999 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N LYS A 2 19.215 -2.428 4.483 1.00 0.00 N ATOM 14 CA LYS A 2 19.254 -1.431 5.620 1.00 0.00 C ATOM 15 C LYS A 2 17.941 -0.664 5.906 1.00 0.00 C ATOM 16 O LYS A 2 16.924 -0.861 5.273 1.00 0.00 O ATOM 17 CB LYS A 2 20.386 -0.389 5.336 1.00 0.00 C ATOM 18 CG LYS A 2 21.786 -1.041 5.323 1.00 0.00 C ATOM 19 CD LYS A 2 22.146 -1.607 6.732 1.00 0.00 C ATOM 20 CE LYS A 2 23.486 -2.362 6.689 1.00 0.00 C ATOM 21 NZ LYS A 2 24.588 -1.457 6.272 1.00 0.00 N ATOM 0 HA LYS A 2 19.434 -2.030 6.512 1.00 0.00 H new ATOM 0 HB2 LYS A 2 20.202 0.093 4.376 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.358 0.392 6.095 1.00 0.00 H new ATOM 0 HG2 LYS A 2 21.812 -1.844 4.586 1.00 0.00 H new ATOM 0 HG3 LYS A 2 22.532 -0.306 5.020 1.00 0.00 H new ATOM 0 HD2 LYS A 2 22.205 -0.791 7.453 1.00 0.00 H new ATOM 0 HD3 LYS A 2 21.356 -2.277 7.073 1.00 0.00 H new ATOM 0 HE2 LYS A 2 23.705 -2.780 7.672 1.00 0.00 H new ATOM 0 HE3 LYS A 2 23.415 -3.199 5.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 25.483 -1.987 6.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 24.386 -1.078 5.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 24.667 -0.672 6.949 1.00 0.00 H new ATOM 35 N GLY A 3 18.039 0.209 6.883 1.00 0.00 N ATOM 36 CA GLY A 3 16.889 1.062 7.334 1.00 0.00 C ATOM 37 C GLY A 3 16.531 2.228 6.393 1.00 0.00 C ATOM 38 O GLY A 3 17.190 2.465 5.398 1.00 0.00 O ATOM 0 H GLY A 3 18.900 0.371 7.405 1.00 0.00 H new ATOM 0 HA2 GLY A 3 16.010 0.428 7.451 1.00 0.00 H new ATOM 0 HA3 GLY A 3 17.122 1.468 8.318 1.00 0.00 H new ATOM 42 N LYS A 4 15.479 2.929 6.752 1.00 0.00 N ATOM 43 CA LYS A 4 15.012 4.093 5.931 1.00 0.00 C ATOM 44 C LYS A 4 16.036 5.227 5.891 1.00 0.00 C ATOM 45 O LYS A 4 16.694 5.521 6.871 1.00 0.00 O ATOM 46 CB LYS A 4 13.709 4.682 6.492 1.00 0.00 C ATOM 47 CG LYS A 4 12.584 3.643 6.478 1.00 0.00 C ATOM 48 CD LYS A 4 11.301 4.330 6.948 1.00 0.00 C ATOM 49 CE LYS A 4 10.152 3.310 6.978 1.00 0.00 C ATOM 50 NZ LYS A 4 8.903 3.978 7.436 1.00 0.00 N ATOM 0 H LYS A 4 14.921 2.742 7.585 1.00 0.00 H new ATOM 0 HA LYS A 4 14.861 3.698 4.926 1.00 0.00 H new ATOM 0 HB2 LYS A 4 13.873 5.031 7.511 1.00 0.00 H new ATOM 0 HB3 LYS A 4 13.414 5.550 5.902 1.00 0.00 H new ATOM 0 HG2 LYS A 4 12.453 3.236 5.475 1.00 0.00 H new ATOM 0 HG3 LYS A 4 12.830 2.806 7.132 1.00 0.00 H new ATOM 0 HD2 LYS A 4 11.448 4.757 7.940 1.00 0.00 H new ATOM 0 HD3 LYS A 4 11.052 5.154 6.280 1.00 0.00 H new ATOM 0 HE2 LYS A 4 10.005 2.883 5.986 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.401 2.486 7.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 8.127 3.286 7.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.046 4.365 8.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.662 4.750 6.782 1.00 0.00 H new ATOM 64 N GLY A 5 16.124 5.821 4.729 1.00 0.00 N ATOM 65 CA GLY A 5 17.065 6.952 4.489 1.00 0.00 C ATOM 66 C GLY A 5 18.525 6.493 4.535 1.00 0.00 C ATOM 67 O GLY A 5 19.418 7.297 4.345 1.00 0.00 O ATOM 0 H GLY A 5 15.567 5.560 3.916 1.00 0.00 H new ATOM 0 HA2 GLY A 5 16.855 7.400 3.518 1.00 0.00 H new ATOM 0 HA3 GLY A 5 16.903 7.726 5.239 1.00 0.00 H new ATOM 71 N ALA A 6 18.727 5.219 4.780 1.00 0.00 N ATOM 72 CA ALA A 6 20.124 4.684 4.846 1.00 0.00 C ATOM 73 C ALA A 6 20.641 4.403 3.435 1.00 0.00 C ATOM 74 O ALA A 6 19.874 4.387 2.491 1.00 0.00 O ATOM 75 CB ALA A 6 20.140 3.385 5.662 1.00 0.00 C ATOM 0 H ALA A 6 17.990 4.531 4.936 1.00 0.00 H new ATOM 0 HA ALA A 6 20.766 5.424 5.324 1.00 0.00 H new ATOM 0 HB1 ALA A 6 21.158 2.997 5.709 1.00 0.00 H new ATOM 0 HB2 ALA A 6 19.781 3.585 6.672 1.00 0.00 H new ATOM 0 HB3 ALA A 6 19.493 2.648 5.186 1.00 0.00 H new ATOM 81 N LYS A 7 21.931 4.190 3.343 1.00 0.00 N ATOM 82 CA LYS A 7 22.576 3.899 2.024 1.00 0.00 C ATOM 83 C LYS A 7 21.787 2.790 1.323 1.00 0.00 C ATOM 84 O LYS A 7 21.534 1.746 1.896 1.00 0.00 O ATOM 85 CB LYS A 7 24.046 3.476 2.274 1.00 0.00 C ATOM 86 CG LYS A 7 24.154 2.246 3.209 1.00 0.00 C ATOM 87 CD LYS A 7 25.655 1.951 3.433 1.00 0.00 C ATOM 88 CE LYS A 7 25.819 0.777 4.403 1.00 0.00 C ATOM 89 NZ LYS A 7 25.204 1.122 5.717 1.00 0.00 N ATOM 0 H LYS A 7 22.573 4.206 4.136 1.00 0.00 H new ATOM 0 HA LYS A 7 22.574 4.780 1.382 1.00 0.00 H new ATOM 0 HB2 LYS A 7 24.523 3.248 1.321 1.00 0.00 H new ATOM 0 HB3 LYS A 7 24.592 4.311 2.712 1.00 0.00 H new ATOM 0 HG2 LYS A 7 23.658 2.444 4.159 1.00 0.00 H new ATOM 0 HG3 LYS A 7 23.658 1.384 2.764 1.00 0.00 H new ATOM 0 HD2 LYS A 7 26.134 1.717 2.482 1.00 0.00 H new ATOM 0 HD3 LYS A 7 26.152 2.835 3.832 1.00 0.00 H new ATOM 0 HE2 LYS A 7 25.347 -0.115 3.992 1.00 0.00 H new ATOM 0 HE3 LYS A 7 26.876 0.546 4.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 25.742 0.667 6.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 25.221 2.154 5.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 24.220 0.787 5.738 1.00 0.00 H new ATOM 103 N CYS A 8 21.418 3.065 0.100 1.00 0.00 N ATOM 104 CA CYS A 8 20.636 2.068 -0.685 1.00 0.00 C ATOM 105 C CYS A 8 21.234 1.742 -2.053 1.00 0.00 C ATOM 106 O CYS A 8 22.286 2.234 -2.414 1.00 0.00 O ATOM 107 CB CYS A 8 19.253 2.625 -0.847 1.00 0.00 C ATOM 108 SG CYS A 8 19.008 4.156 -1.777 1.00 0.00 S ATOM 0 H CYS A 8 21.625 3.936 -0.388 1.00 0.00 H new ATOM 0 HA CYS A 8 20.643 1.124 -0.141 1.00 0.00 H new ATOM 0 HB2 CYS A 8 18.645 1.855 -1.322 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.846 2.782 0.152 1.00 0.00 H new ATOM 113 N SER A 9 20.516 0.908 -2.767 1.00 0.00 N ATOM 114 CA SER A 9 20.943 0.479 -4.128 1.00 0.00 C ATOM 115 C SER A 9 19.693 0.408 -5.006 1.00 0.00 C ATOM 116 O SER A 9 18.746 -0.278 -4.677 1.00 0.00 O ATOM 117 CB SER A 9 21.601 -0.896 -4.028 1.00 0.00 C ATOM 118 OG SER A 9 22.712 -0.705 -3.164 1.00 0.00 O ATOM 0 H SER A 9 19.635 0.501 -2.453 1.00 0.00 H new ATOM 0 HA SER A 9 21.659 1.179 -4.559 1.00 0.00 H new ATOM 0 HB2 SER A 9 20.910 -1.637 -3.626 1.00 0.00 H new ATOM 0 HB3 SER A 9 21.918 -1.255 -5.007 1.00 0.00 H new ATOM 0 HG SER A 9 23.187 -1.554 -3.050 1.00 0.00 H new ATOM 124 N ARG A 10 19.715 1.122 -6.100 1.00 0.00 N ATOM 125 CA ARG A 10 18.541 1.119 -7.028 1.00 0.00 C ATOM 126 C ARG A 10 18.500 -0.187 -7.842 1.00 0.00 C ATOM 127 O ARG A 10 17.510 -0.481 -8.483 1.00 0.00 O ATOM 128 CB ARG A 10 18.663 2.346 -7.960 1.00 0.00 C ATOM 129 CG ARG A 10 18.577 3.643 -7.116 1.00 0.00 C ATOM 130 CD ARG A 10 18.745 4.880 -8.018 1.00 0.00 C ATOM 131 NE ARG A 10 20.107 4.843 -8.639 1.00 0.00 N ATOM 132 CZ ARG A 10 21.179 5.208 -7.977 1.00 0.00 C ATOM 133 NH1 ARG A 10 21.095 5.623 -6.739 1.00 0.00 N ATOM 134 NH2 ARG A 10 22.326 5.143 -8.593 1.00 0.00 N ATOM 0 H ARG A 10 20.496 1.709 -6.393 1.00 0.00 H new ATOM 0 HA ARG A 10 17.612 1.177 -6.460 1.00 0.00 H new ATOM 0 HB2 ARG A 10 19.609 2.313 -8.501 1.00 0.00 H new ATOM 0 HB3 ARG A 10 17.868 2.331 -8.706 1.00 0.00 H new ATOM 0 HG2 ARG A 10 17.617 3.687 -6.602 1.00 0.00 H new ATOM 0 HG3 ARG A 10 19.350 3.637 -6.348 1.00 0.00 H new ATOM 0 HD2 ARG A 10 17.978 4.890 -8.792 1.00 0.00 H new ATOM 0 HD3 ARG A 10 18.621 5.792 -7.434 1.00 0.00 H new ATOM 0 HE ARG A 10 20.204 4.525 -9.603 1.00 0.00 H new ATOM 0 HH11 ARG A 10 20.187 5.666 -6.276 1.00 0.00 H new ATOM 0 HH12 ARG A 10 21.937 5.904 -6.237 1.00 0.00 H new ATOM 0 HH21 ARG A 10 22.369 4.816 -9.558 1.00 0.00 H new ATOM 0 HH22 ARG A 10 23.181 5.419 -8.110 1.00 0.00 H new ATOM 148 N LEU A 11 19.585 -0.926 -7.782 1.00 0.00 N ATOM 149 CA LEU A 11 19.700 -2.225 -8.517 1.00 0.00 C ATOM 150 C LEU A 11 19.779 -3.424 -7.552 1.00 0.00 C ATOM 151 O LEU A 11 19.854 -4.551 -8.004 1.00 0.00 O ATOM 152 CB LEU A 11 20.978 -2.246 -9.412 1.00 0.00 C ATOM 153 CG LEU A 11 20.988 -1.206 -10.582 1.00 0.00 C ATOM 154 CD1 LEU A 11 21.021 0.263 -10.107 1.00 0.00 C ATOM 155 CD2 LEU A 11 22.211 -1.478 -11.483 1.00 0.00 C ATOM 0 H LEU A 11 20.413 -0.675 -7.242 1.00 0.00 H new ATOM 0 HA LEU A 11 18.804 -2.311 -9.131 1.00 0.00 H new ATOM 0 HB2 LEU A 11 21.848 -2.067 -8.780 1.00 0.00 H new ATOM 0 HB3 LEU A 11 21.091 -3.245 -9.834 1.00 0.00 H new ATOM 0 HG LEU A 11 20.053 -1.334 -11.128 1.00 0.00 H new ATOM 0 HD11 LEU A 11 21.026 0.925 -10.973 1.00 0.00 H new ATOM 0 HD12 LEU A 11 20.140 0.468 -9.498 1.00 0.00 H new ATOM 0 HD13 LEU A 11 21.920 0.434 -9.514 1.00 0.00 H new ATOM 0 HD21 LEU A 11 22.227 -0.758 -12.302 1.00 0.00 H new ATOM 0 HD22 LEU A 11 23.124 -1.380 -10.896 1.00 0.00 H new ATOM 0 HD23 LEU A 11 22.147 -2.488 -11.889 1.00 0.00 H new ATOM 167 N MET A 12 19.761 -3.167 -6.265 1.00 0.00 N ATOM 168 CA MET A 12 19.839 -4.288 -5.267 1.00 0.00 C ATOM 169 C MET A 12 18.842 -4.083 -4.136 1.00 0.00 C ATOM 170 O MET A 12 18.571 -4.995 -3.378 1.00 0.00 O ATOM 171 CB MET A 12 21.306 -4.358 -4.741 1.00 0.00 C ATOM 172 CG MET A 12 21.507 -5.527 -3.751 1.00 0.00 C ATOM 173 SD MET A 12 23.179 -5.781 -3.105 1.00 0.00 S ATOM 174 CE MET A 12 23.114 -4.591 -1.741 1.00 0.00 C ATOM 0 H MET A 12 19.696 -2.233 -5.861 1.00 0.00 H new ATOM 0 HA MET A 12 19.575 -5.235 -5.739 1.00 0.00 H new ATOM 0 HB2 MET A 12 21.989 -4.474 -5.583 1.00 0.00 H new ATOM 0 HB3 MET A 12 21.561 -3.419 -4.250 1.00 0.00 H new ATOM 0 HG2 MET A 12 20.837 -5.373 -2.905 1.00 0.00 H new ATOM 0 HG3 MET A 12 21.191 -6.446 -4.244 1.00 0.00 H new ATOM 0 HE1 MET A 12 23.920 -4.800 -1.037 1.00 0.00 H new ATOM 0 HE2 MET A 12 23.228 -3.581 -2.134 1.00 0.00 H new ATOM 0 HE3 MET A 12 22.155 -4.675 -1.230 1.00 0.00 H new ATOM 184 N TYR A 13 18.323 -2.886 -4.072 1.00 0.00 N ATOM 185 CA TYR A 13 17.328 -2.507 -3.027 1.00 0.00 C ATOM 186 C TYR A 13 17.833 -2.973 -1.662 1.00 0.00 C ATOM 187 O TYR A 13 17.283 -3.830 -0.997 1.00 0.00 O ATOM 188 CB TYR A 13 15.987 -3.154 -3.405 1.00 0.00 C ATOM 189 CG TYR A 13 15.610 -2.635 -4.803 1.00 0.00 C ATOM 190 CD1 TYR A 13 15.114 -1.357 -4.965 1.00 0.00 C ATOM 191 CD2 TYR A 13 15.772 -3.436 -5.918 1.00 0.00 C ATOM 192 CE1 TYR A 13 14.786 -0.885 -6.218 1.00 0.00 C ATOM 193 CE2 TYR A 13 15.445 -2.964 -7.171 1.00 0.00 C ATOM 194 CZ TYR A 13 14.950 -1.685 -7.329 1.00 0.00 C ATOM 195 OH TYR A 13 14.623 -1.212 -8.584 1.00 0.00 O ATOM 0 H TYR A 13 18.555 -2.133 -4.720 1.00 0.00 H new ATOM 0 HA TYR A 13 17.191 -1.427 -2.968 1.00 0.00 H new ATOM 0 HB2 TYR A 13 16.071 -4.241 -3.408 1.00 0.00 H new ATOM 0 HB3 TYR A 13 15.217 -2.896 -2.678 1.00 0.00 H new ATOM 0 HD1 TYR A 13 14.982 -0.721 -4.102 1.00 0.00 H new ATOM 0 HD2 TYR A 13 16.158 -4.439 -5.806 1.00 0.00 H new ATOM 0 HE1 TYR A 13 14.398 0.117 -6.330 1.00 0.00 H new ATOM 0 HE2 TYR A 13 15.577 -3.599 -8.035 1.00 0.00 H new ATOM 0 HH TYR A 13 15.415 -0.812 -9.000 1.00 0.00 H new ATOM 205 N ASP A 14 18.919 -2.330 -1.334 1.00 0.00 N ATOM 206 CA ASP A 14 19.676 -2.535 -0.061 1.00 0.00 C ATOM 207 C ASP A 14 18.918 -1.867 1.107 1.00 0.00 C ATOM 208 O ASP A 14 19.494 -1.458 2.095 1.00 0.00 O ATOM 209 CB ASP A 14 21.084 -1.920 -0.254 1.00 0.00 C ATOM 210 CG ASP A 14 21.964 -2.107 1.001 1.00 0.00 C ATOM 211 OD1 ASP A 14 22.309 -3.248 1.263 1.00 0.00 O ATOM 212 OD2 ASP A 14 22.241 -1.097 1.630 1.00 0.00 O ATOM 0 H ASP A 14 19.340 -1.624 -1.938 1.00 0.00 H new ATOM 0 HA ASP A 14 19.772 -3.594 0.180 1.00 0.00 H new ATOM 0 HB2 ASP A 14 21.570 -2.385 -1.112 1.00 0.00 H new ATOM 0 HB3 ASP A 14 20.990 -0.857 -0.478 1.00 0.00 H new ATOM 217 N CYS A 15 17.628 -1.774 0.925 1.00 0.00 N ATOM 218 CA CYS A 15 16.709 -1.169 1.936 1.00 0.00 C ATOM 219 C CYS A 15 15.730 -2.203 2.502 1.00 0.00 C ATOM 220 O CYS A 15 14.690 -2.472 1.926 1.00 0.00 O ATOM 221 CB CYS A 15 15.961 -0.052 1.263 1.00 0.00 C ATOM 222 SG CYS A 15 17.036 1.244 0.621 1.00 0.00 S ATOM 0 H CYS A 15 17.155 -2.106 0.084 1.00 0.00 H new ATOM 0 HA CYS A 15 17.291 -0.793 2.778 1.00 0.00 H new ATOM 0 HB2 CYS A 15 15.370 -0.462 0.444 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.260 0.386 1.974 1.00 0.00 H new ATOM 227 N CYS A 16 16.111 -2.746 3.632 1.00 0.00 N ATOM 228 CA CYS A 16 15.284 -3.774 4.330 1.00 0.00 C ATOM 229 C CYS A 16 13.825 -3.327 4.448 1.00 0.00 C ATOM 230 O CYS A 16 12.901 -4.101 4.289 1.00 0.00 O ATOM 231 CB CYS A 16 15.832 -3.998 5.735 1.00 0.00 C ATOM 232 SG CYS A 16 17.538 -4.549 5.967 1.00 0.00 S ATOM 0 H CYS A 16 16.982 -2.513 4.109 1.00 0.00 H new ATOM 0 HA CYS A 16 15.328 -4.693 3.745 1.00 0.00 H new ATOM 0 HB2 CYS A 16 15.718 -3.061 6.280 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.187 -4.730 6.221 1.00 0.00 H new ATOM 0 HG CYS A 16 18.327 -3.851 5.205 1.00 0.00 H new ATOM 237 N THR A 17 13.711 -2.057 4.728 1.00 0.00 N ATOM 238 CA THR A 17 12.388 -1.394 4.899 1.00 0.00 C ATOM 239 C THR A 17 11.959 -0.526 3.697 1.00 0.00 C ATOM 240 O THR A 17 11.535 0.603 3.859 1.00 0.00 O ATOM 241 CB THR A 17 12.513 -0.590 6.227 1.00 0.00 C ATOM 242 OG1 THR A 17 11.289 0.107 6.426 1.00 0.00 O ATOM 243 CG2 THR A 17 13.604 0.489 6.133 1.00 0.00 C ATOM 0 H THR A 17 14.508 -1.432 4.849 1.00 0.00 H new ATOM 0 HA THR A 17 11.586 -2.130 4.947 1.00 0.00 H new ATOM 0 HB THR A 17 12.752 -1.289 7.028 1.00 0.00 H new ATOM 0 HG1 THR A 17 10.979 0.474 5.572 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.663 1.030 7.077 1.00 0.00 H new ATOM 0 HG22 THR A 17 14.564 0.018 5.924 1.00 0.00 H new ATOM 0 HG23 THR A 17 13.359 1.185 5.331 1.00 0.00 H new ATOM 251 N GLY A 18 12.079 -1.082 2.514 1.00 0.00 N ATOM 252 CA GLY A 18 11.677 -0.314 1.289 1.00 0.00 C ATOM 253 C GLY A 18 12.583 -0.501 0.073 1.00 0.00 C ATOM 254 O GLY A 18 13.089 -1.578 -0.178 1.00 0.00 O ATOM 0 H GLY A 18 12.433 -2.023 2.343 1.00 0.00 H new ATOM 0 HA2 GLY A 18 10.663 -0.606 1.014 1.00 0.00 H new ATOM 0 HA3 GLY A 18 11.647 0.747 1.539 1.00 0.00 H new ATOM 258 N SER A 19 12.742 0.586 -0.640 1.00 0.00 N ATOM 259 CA SER A 19 13.585 0.616 -1.875 1.00 0.00 C ATOM 260 C SER A 19 14.541 1.808 -1.810 1.00 0.00 C ATOM 261 O SER A 19 14.486 2.593 -0.881 1.00 0.00 O ATOM 262 CB SER A 19 12.659 0.732 -3.104 1.00 0.00 C ATOM 263 OG SER A 19 11.952 1.950 -2.914 1.00 0.00 O ATOM 0 H SER A 19 12.309 1.480 -0.410 1.00 0.00 H new ATOM 0 HA SER A 19 14.175 -0.297 -1.954 1.00 0.00 H new ATOM 0 HB2 SER A 19 13.232 0.748 -4.031 1.00 0.00 H new ATOM 0 HB3 SER A 19 11.977 -0.116 -3.166 1.00 0.00 H new ATOM 0 HG SER A 19 11.339 2.093 -3.665 1.00 0.00 H new ATOM 269 N CYS A 20 15.384 1.908 -2.808 1.00 0.00 N ATOM 270 CA CYS A 20 16.368 3.024 -2.850 1.00 0.00 C ATOM 271 C CYS A 20 15.740 4.309 -3.402 1.00 0.00 C ATOM 272 O CYS A 20 14.724 4.268 -4.069 1.00 0.00 O ATOM 273 CB CYS A 20 17.528 2.560 -3.719 1.00 0.00 C ATOM 274 SG CYS A 20 19.050 3.533 -3.696 1.00 0.00 S ATOM 0 H CYS A 20 15.430 1.261 -3.595 1.00 0.00 H new ATOM 0 HA CYS A 20 16.712 3.265 -1.844 1.00 0.00 H new ATOM 0 HB2 CYS A 20 17.779 1.541 -3.424 1.00 0.00 H new ATOM 0 HB3 CYS A 20 17.176 2.516 -4.750 1.00 0.00 H new ATOM 279 N ARG A 21 16.376 5.413 -3.096 1.00 0.00 N ATOM 280 CA ARG A 21 15.892 6.743 -3.558 1.00 0.00 C ATOM 281 C ARG A 21 17.134 7.606 -3.825 1.00 0.00 C ATOM 282 O ARG A 21 17.517 8.444 -3.031 1.00 0.00 O ATOM 283 CB ARG A 21 14.993 7.345 -2.441 1.00 0.00 C ATOM 284 CG ARG A 21 14.373 8.698 -2.845 1.00 0.00 C ATOM 285 CD ARG A 21 13.437 8.543 -4.061 1.00 0.00 C ATOM 286 NE ARG A 21 12.821 9.875 -4.358 1.00 0.00 N ATOM 287 CZ ARG A 21 11.811 10.340 -3.662 1.00 0.00 C ATOM 288 NH1 ARG A 21 11.305 9.650 -2.674 1.00 0.00 N ATOM 289 NH2 ARG A 21 11.328 11.508 -3.986 1.00 0.00 N ATOM 0 H ARG A 21 17.227 5.445 -2.534 1.00 0.00 H new ATOM 0 HA ARG A 21 15.299 6.684 -4.470 1.00 0.00 H new ATOM 0 HB2 ARG A 21 14.196 6.641 -2.202 1.00 0.00 H new ATOM 0 HB3 ARG A 21 15.584 7.476 -1.535 1.00 0.00 H new ATOM 0 HG2 ARG A 21 13.816 9.111 -2.004 1.00 0.00 H new ATOM 0 HG3 ARG A 21 15.166 9.408 -3.081 1.00 0.00 H new ATOM 0 HD2 ARG A 21 13.995 8.182 -4.925 1.00 0.00 H new ATOM 0 HD3 ARG A 21 12.662 7.805 -3.851 1.00 0.00 H new ATOM 0 HE ARG A 21 13.197 10.436 -5.122 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.696 8.738 -2.436 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.520 10.023 -2.141 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.736 12.031 -4.761 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.543 11.898 -3.464 1.00 0.00 H new ATOM 303 N SER A 22 17.726 7.326 -4.962 1.00 0.00 N ATOM 304 CA SER A 22 18.955 8.035 -5.456 1.00 0.00 C ATOM 305 C SER A 22 20.185 7.807 -4.570 1.00 0.00 C ATOM 306 O SER A 22 21.234 8.370 -4.819 1.00 0.00 O ATOM 307 CB SER A 22 18.667 9.558 -5.551 1.00 0.00 C ATOM 308 OG SER A 22 17.569 9.642 -6.449 1.00 0.00 O ATOM 0 H SER A 22 17.392 6.601 -5.597 1.00 0.00 H new ATOM 0 HA SER A 22 19.188 7.618 -6.436 1.00 0.00 H new ATOM 0 HB2 SER A 22 18.420 9.979 -4.577 1.00 0.00 H new ATOM 0 HB3 SER A 22 19.532 10.106 -5.925 1.00 0.00 H new ATOM 0 HG SER A 22 17.315 10.581 -6.568 1.00 0.00 H new ATOM 314 N GLY A 23 20.017 6.985 -3.565 1.00 0.00 N ATOM 315 CA GLY A 23 21.143 6.681 -2.629 1.00 0.00 C ATOM 316 C GLY A 23 20.681 6.554 -1.172 1.00 0.00 C ATOM 317 O GLY A 23 21.442 6.111 -0.333 1.00 0.00 O ATOM 0 H GLY A 23 19.141 6.508 -3.351 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.625 5.753 -2.936 1.00 0.00 H new ATOM 0 HA3 GLY A 23 21.893 7.468 -2.701 1.00 0.00 H new ATOM 321 N LYS A 24 19.457 6.944 -0.911 1.00 0.00 N ATOM 322 CA LYS A 24 18.895 6.866 0.479 1.00 0.00 C ATOM 323 C LYS A 24 17.655 5.977 0.406 1.00 0.00 C ATOM 324 O LYS A 24 16.973 5.999 -0.596 1.00 0.00 O ATOM 325 CB LYS A 24 18.508 8.274 0.956 1.00 0.00 C ATOM 326 CG LYS A 24 19.764 9.179 0.995 1.00 0.00 C ATOM 327 CD LYS A 24 19.409 10.599 1.505 1.00 0.00 C ATOM 328 CE LYS A 24 18.405 11.298 0.563 1.00 0.00 C ATOM 329 NZ LYS A 24 18.106 12.664 1.074 1.00 0.00 N ATOM 0 H LYS A 24 18.814 7.318 -1.609 1.00 0.00 H new ATOM 0 HA LYS A 24 19.623 6.458 1.180 1.00 0.00 H new ATOM 0 HB2 LYS A 24 17.761 8.702 0.287 1.00 0.00 H new ATOM 0 HB3 LYS A 24 18.056 8.221 1.946 1.00 0.00 H new ATOM 0 HG2 LYS A 24 20.518 8.733 1.644 1.00 0.00 H new ATOM 0 HG3 LYS A 24 20.200 9.245 -0.002 1.00 0.00 H new ATOM 0 HD2 LYS A 24 18.985 10.533 2.507 1.00 0.00 H new ATOM 0 HD3 LYS A 24 20.317 11.198 1.582 1.00 0.00 H new ATOM 0 HE2 LYS A 24 18.818 11.358 -0.444 1.00 0.00 H new ATOM 0 HE3 LYS A 24 17.487 10.715 0.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 17.430 13.132 0.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 17.695 12.596 2.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 18.984 13.219 1.115 1.00 0.00 H new ATOM 343 N CYS A 25 17.367 5.216 1.432 1.00 0.00 N ATOM 344 CA CYS A 25 16.158 4.348 1.351 1.00 0.00 C ATOM 345 C CYS A 25 14.812 5.076 1.412 1.00 0.00 C ATOM 346 O CYS A 25 14.445 5.691 2.392 1.00 0.00 O ATOM 347 CB CYS A 25 16.253 3.331 2.466 1.00 0.00 C ATOM 348 SG CYS A 25 17.625 2.170 2.314 1.00 0.00 S ATOM 0 H CYS A 25 17.901 5.159 2.299 1.00 0.00 H new ATOM 0 HA CYS A 25 16.164 3.890 0.362 1.00 0.00 H new ATOM 0 HB2 CYS A 25 16.346 3.860 3.415 1.00 0.00 H new ATOM 0 HB3 CYS A 25 15.321 2.767 2.505 1.00 0.00 H new