USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 95 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -125:sc= -0.566 (180deg=-1.32) USER MOD Single : A 11 HIS : no HD1:sc= -0.0957 X(o=-0.096,f=-0.005) USER MOD Single : A 14 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N ALA A 3 1.846 -2.921 -6.528 1.00 35.32 N ATOM 36 CA ALA A 3 2.678 -3.006 -7.722 1.00 62.01 C ATOM 37 C ALA A 3 2.483 -1.785 -8.614 1.00 50.21 C ATOM 38 O ALA A 3 1.356 -1.337 -8.833 1.00 22.33 O ATOM 39 CB ALA A 3 2.366 -4.280 -8.491 1.00 12.31 C ATOM 0 HA ALA A 3 3.722 -3.031 -7.408 1.00 62.01 H new ATOM 0 HB1 ALA A 3 2.994 -4.331 -9.380 1.00 12.31 H new ATOM 0 HB2 ALA A 3 2.563 -5.145 -7.857 1.00 12.31 H new ATOM 0 HB3 ALA A 3 1.317 -4.279 -8.787 1.00 12.31 H new ATOM 45 N SER A 4 3.586 -1.250 -9.127 1.00 12.13 N ATOM 46 CA SER A 4 3.536 -0.078 -9.992 1.00 14.13 C ATOM 47 C SER A 4 2.767 1.058 -9.326 1.00 5.10 C ATOM 48 O SER A 4 2.138 1.875 -9.997 1.00 65.25 O ATOM 49 CB SER A 4 2.887 -0.433 -11.331 1.00 53.50 C ATOM 50 OG SER A 4 3.477 0.293 -12.395 1.00 24.24 O ATOM 0 H SER A 4 4.525 -1.610 -8.958 1.00 12.13 H new ATOM 0 HA SER A 4 4.559 0.255 -10.169 1.00 14.13 H new ATOM 0 HB2 SER A 4 2.990 -1.502 -11.516 1.00 53.50 H new ATOM 0 HB3 SER A 4 1.819 -0.218 -11.289 1.00 53.50 H new ATOM 0 HG SER A 4 3.045 0.046 -13.239 1.00 24.24 H new ATOM 56 N GLY A 5 2.821 1.102 -7.998 1.00 74.25 N ATOM 57 CA GLY A 5 2.125 2.140 -7.261 1.00 54.24 C ATOM 58 C GLY A 5 0.623 2.085 -7.460 1.00 20.44 C ATOM 59 O GLY A 5 -0.046 3.119 -7.483 1.00 51.23 O ATOM 0 H GLY A 5 3.335 0.437 -7.420 1.00 74.25 H new ATOM 0 HA2 GLY A 5 2.352 2.042 -6.199 1.00 54.24 H new ATOM 0 HA3 GLY A 5 2.495 3.116 -7.577 1.00 54.24 H new ATOM 63 N CYS A 6 0.092 0.876 -7.607 1.00 51.44 N ATOM 64 CA CYS A 6 -1.340 0.690 -7.807 1.00 22.12 C ATOM 65 C CYS A 6 -2.113 0.998 -6.528 1.00 32.42 C ATOM 66 O CYS A 6 -1.522 1.286 -5.487 1.00 41.43 O ATOM 67 CB CYS A 6 -1.631 -0.744 -8.259 1.00 62.14 C ATOM 68 SG CYS A 6 -1.644 -0.965 -10.067 1.00 73.32 S ATOM 0 H CYS A 6 0.632 0.011 -7.591 1.00 51.44 H new ATOM 0 HA CYS A 6 -1.666 1.382 -8.583 1.00 22.12 H new ATOM 0 HB2 CYS A 6 -0.882 -1.409 -7.828 1.00 62.14 H new ATOM 0 HB3 CYS A 6 -2.598 -1.051 -7.859 1.00 62.14 H new ATOM 73 N ARG A 7 -3.438 0.933 -6.613 1.00 23.04 N ATOM 74 CA ARG A 7 -4.292 1.207 -5.464 1.00 41.31 C ATOM 75 C ARG A 7 -4.642 -0.083 -4.728 1.00 21.14 C ATOM 76 O ARG A 7 -4.910 -1.112 -5.348 1.00 45.42 O ATOM 77 CB ARG A 7 -5.573 1.915 -5.911 1.00 43.14 C ATOM 78 CG ARG A 7 -5.422 3.421 -6.044 1.00 71.51 C ATOM 79 CD ARG A 7 -5.514 4.112 -4.693 1.00 54.43 C ATOM 80 NE ARG A 7 -5.654 5.560 -4.826 1.00 40.42 N ATOM 81 CZ ARG A 7 -6.793 6.160 -5.155 1.00 3.22 C ATOM 82 NH1 ARG A 7 -7.884 5.442 -5.381 1.00 34.04 N1+ ATOM 83 NH2 ARG A 7 -6.842 7.483 -5.257 1.00 14.11 N ATOM 0 H ARG A 7 -3.943 0.693 -7.466 1.00 23.04 H new ATOM 0 HA ARG A 7 -3.744 1.858 -4.782 1.00 41.31 H new ATOM 0 HB2 ARG A 7 -5.889 1.504 -6.870 1.00 43.14 H new ATOM 0 HB3 ARG A 7 -6.366 1.700 -5.195 1.00 43.14 H new ATOM 0 HG2 ARG A 7 -4.463 3.652 -6.507 1.00 71.51 H new ATOM 0 HG3 ARG A 7 -6.197 3.808 -6.705 1.00 71.51 H new ATOM 0 HD2 ARG A 7 -6.365 3.715 -4.140 1.00 54.43 H new ATOM 0 HD3 ARG A 7 -4.622 3.886 -4.109 1.00 54.43 H new ATOM 0 HE ARG A 7 -4.833 6.142 -4.657 1.00 40.42 H new ATOM 0 HH11 ARG A 7 -7.851 4.426 -5.303 1.00 34.04 H new ATOM 0 HH12 ARG A 7 -8.757 5.906 -5.633 1.00 34.04 H new ATOM 0 HH21 ARG A 7 -6.005 8.039 -5.083 1.00 14.11 H new ATOM 0 HH22 ARG A 7 -7.717 7.943 -5.510 1.00 14.11 H new ATOM 97 N LYS A 8 -4.637 -0.020 -3.401 1.00 1.13 N ATOM 98 CA LYS A 8 -4.954 -1.183 -2.578 1.00 71.30 C ATOM 99 C LYS A 8 -6.451 -1.471 -2.599 1.00 21.10 C ATOM 100 O LYS A 8 -7.245 -0.657 -3.071 1.00 70.40 O ATOM 101 CB LYS A 8 -4.486 -0.957 -1.139 1.00 72.54 C ATOM 102 CG LYS A 8 -3.123 -1.556 -0.841 1.00 44.53 C ATOM 103 CD LYS A 8 -3.230 -3.019 -0.449 1.00 70.32 C ATOM 104 CE LYS A 8 -2.068 -3.448 0.434 1.00 5.21 C ATOM 105 NZ LYS A 8 -0.799 -3.564 -0.338 1.00 31.55 N1+ ATOM 0 H LYS A 8 -4.417 0.824 -2.872 1.00 1.13 H new ATOM 0 HA LYS A 8 -4.431 -2.045 -2.992 1.00 71.30 H new ATOM 0 HB2 LYS A 8 -4.454 0.114 -0.940 1.00 72.54 H new ATOM 0 HB3 LYS A 8 -5.219 -1.386 -0.456 1.00 72.54 H new ATOM 0 HG2 LYS A 8 -2.483 -1.459 -1.718 1.00 44.53 H new ATOM 0 HG3 LYS A 8 -2.647 -0.997 -0.036 1.00 44.53 H new ATOM 0 HD2 LYS A 8 -4.169 -3.188 0.077 1.00 70.32 H new ATOM 0 HD3 LYS A 8 -3.253 -3.636 -1.347 1.00 70.32 H new ATOM 0 HE2 LYS A 8 -1.938 -2.726 1.240 1.00 5.21 H new ATOM 0 HE3 LYS A 8 -2.299 -4.406 0.899 1.00 5.21 H new ATOM 0 HZ1 LYS A 8 -0.031 -3.858 0.299 1.00 31.55 H new ATOM 0 HZ2 LYS A 8 -0.914 -4.272 -1.091 1.00 31.55 H new ATOM 0 HZ3 LYS A 8 -0.564 -2.643 -0.761 1.00 31.55 H new ATOM 119 N LYS A 9 -6.831 -2.634 -2.082 1.00 71.40 N ATOM 120 CA LYS A 9 -8.234 -3.030 -2.038 1.00 54.21 C ATOM 121 C LYS A 9 -8.590 -3.620 -0.677 1.00 13.31 C ATOM 122 O LYS A 9 -7.710 -3.981 0.103 1.00 11.22 O ATOM 123 CB LYS A 9 -8.533 -4.049 -3.141 1.00 75.11 C ATOM 124 CG LYS A 9 -8.006 -3.639 -4.506 1.00 0.41 C ATOM 125 CD LYS A 9 -8.547 -4.538 -5.605 1.00 54.23 C ATOM 126 CE LYS A 9 -8.128 -5.986 -5.397 1.00 52.20 C ATOM 127 NZ LYS A 9 -9.115 -6.736 -4.573 1.00 3.32 N1+ ATOM 0 H LYS A 9 -6.187 -3.319 -1.687 1.00 71.40 H new ATOM 0 HA LYS A 9 -8.842 -2.140 -2.199 1.00 54.21 H new ATOM 0 HB2 LYS A 9 -8.096 -5.009 -2.865 1.00 75.11 H new ATOM 0 HB3 LYS A 9 -9.611 -4.196 -3.206 1.00 75.11 H new ATOM 0 HG2 LYS A 9 -8.286 -2.605 -4.710 1.00 0.41 H new ATOM 0 HG3 LYS A 9 -6.917 -3.680 -4.504 1.00 0.41 H new ATOM 0 HD2 LYS A 9 -9.635 -4.472 -5.628 1.00 54.23 H new ATOM 0 HD3 LYS A 9 -8.186 -4.189 -6.573 1.00 54.23 H new ATOM 0 HE2 LYS A 9 -8.017 -6.475 -6.365 1.00 52.20 H new ATOM 0 HE3 LYS A 9 -7.153 -6.016 -4.912 1.00 52.20 H new ATOM 0 HZ1 LYS A 9 -8.632 -7.163 -3.757 1.00 3.32 H new ATOM 0 HZ2 LYS A 9 -9.853 -6.085 -4.237 1.00 3.32 H new ATOM 0 HZ3 LYS A 9 -9.550 -7.485 -5.149 1.00 3.32 H new ATOM 141 N ARG A 10 -9.886 -3.717 -0.400 1.00 42.35 N ATOM 142 CA ARG A 10 -10.359 -4.263 0.866 1.00 52.01 C ATOM 143 C ARG A 10 -9.809 -5.669 1.091 1.00 11.11 C ATOM 144 O ARG A 10 -9.469 -6.043 2.214 1.00 74.55 O ATOM 145 CB ARG A 10 -11.888 -4.291 0.896 1.00 51.12 C ATOM 146 CG ARG A 10 -12.507 -5.008 -0.294 1.00 13.14 C ATOM 147 CD ARG A 10 -13.613 -4.179 -0.929 1.00 34.00 C ATOM 148 NE ARG A 10 -13.950 -4.652 -2.268 1.00 21.21 N ATOM 149 CZ ARG A 10 -13.253 -4.339 -3.355 1.00 24.23 C ATOM 150 NH1 ARG A 10 -12.187 -3.558 -3.261 1.00 40.45 N1+ ATOM 151 NH2 ARG A 10 -13.623 -4.809 -4.540 1.00 23.03 N ATOM 0 H ARG A 10 -10.628 -3.424 -1.036 1.00 42.35 H new ATOM 0 HA ARG A 10 -9.999 -3.618 1.667 1.00 52.01 H new ATOM 0 HB2 ARG A 10 -12.216 -4.778 1.814 1.00 51.12 H new ATOM 0 HB3 ARG A 10 -12.261 -3.267 0.927 1.00 51.12 H new ATOM 0 HG2 ARG A 10 -11.736 -5.217 -1.036 1.00 13.14 H new ATOM 0 HG3 ARG A 10 -12.909 -5.969 0.027 1.00 13.14 H new ATOM 0 HD2 ARG A 10 -14.501 -4.215 -0.298 1.00 34.00 H new ATOM 0 HD3 ARG A 10 -13.300 -3.136 -0.981 1.00 34.00 H new ATOM 0 HE ARG A 10 -14.765 -5.256 -2.375 1.00 21.21 H new ATOM 0 HH11 ARG A 10 -11.899 -3.195 -2.352 1.00 40.45 H new ATOM 0 HH12 ARG A 10 -11.654 -3.320 -4.097 1.00 40.45 H new ATOM 0 HH21 ARG A 10 -14.443 -5.411 -4.617 1.00 23.03 H new ATOM 0 HH22 ARG A 10 -13.087 -4.568 -5.374 1.00 23.03 H new ATOM 165 N HIS A 11 -9.724 -6.444 0.014 1.00 63.14 N ATOM 166 CA HIS A 11 -9.215 -7.809 0.093 1.00 63.21 C ATOM 167 C HIS A 11 -7.713 -7.814 0.362 1.00 34.14 C ATOM 168 O HIS A 11 -7.144 -8.839 0.736 1.00 62.34 O ATOM 169 CB HIS A 11 -9.517 -8.564 -1.202 1.00 2.34 C ATOM 170 CG HIS A 11 -10.979 -8.774 -1.447 1.00 33.15 C ATOM 171 ND1 HIS A 11 -11.620 -9.970 -1.199 1.00 3.31 N ATOM 172 CD2 HIS A 11 -11.928 -7.932 -1.918 1.00 60.12 C ATOM 173 CE1 HIS A 11 -12.899 -9.855 -1.509 1.00 34.32 C ATOM 174 NE2 HIS A 11 -13.112 -8.626 -1.948 1.00 71.45 N ATOM 0 H HIS A 11 -10.001 -6.150 -0.923 1.00 63.14 H new ATOM 0 HA HIS A 11 -9.716 -8.310 0.921 1.00 63.21 H new ATOM 0 HB2 HIS A 11 -9.092 -8.013 -2.041 1.00 2.34 H new ATOM 0 HB3 HIS A 11 -9.019 -9.533 -1.172 1.00 2.34 H new ATOM 0 HD2 HIS A 11 -11.781 -6.904 -2.215 1.00 60.12 H new ATOM 0 HE1 HIS A 11 -13.644 -10.632 -1.419 1.00 34.32 H new ATOM 0 HE2 HIS A 11 -14.010 -8.254 -2.258 1.00 71.45 H new ATOM 182 N GLY A 12 -7.078 -6.663 0.166 1.00 2.32 N ATOM 183 CA GLY A 12 -5.648 -6.557 0.391 1.00 52.31 C ATOM 184 C GLY A 12 -4.860 -6.507 -0.903 1.00 72.04 C ATOM 185 O GLY A 12 -3.701 -6.095 -0.916 1.00 53.04 O ATOM 0 H GLY A 12 -7.528 -5.802 -0.145 1.00 2.32 H new ATOM 0 HA2 GLY A 12 -5.441 -5.660 0.974 1.00 52.31 H new ATOM 0 HA3 GLY A 12 -5.313 -7.408 0.985 1.00 52.31 H new ATOM 189 N GLY A 13 -5.490 -6.930 -1.995 1.00 52.32 N ATOM 190 CA GLY A 13 -4.824 -6.925 -3.285 1.00 72.10 C ATOM 191 C GLY A 13 -4.733 -5.536 -3.885 1.00 54.41 C ATOM 192 O GLY A 13 -4.990 -4.540 -3.207 1.00 73.41 O ATOM 0 H GLY A 13 -6.449 -7.276 -2.009 1.00 52.32 H new ATOM 0 HA2 GLY A 13 -3.821 -7.336 -3.174 1.00 72.10 H new ATOM 0 HA3 GLY A 13 -5.362 -7.579 -3.971 1.00 72.10 H new ATOM 196 N CYS A 14 -4.367 -5.467 -5.160 1.00 62.11 N ATOM 197 CA CYS A 14 -4.240 -4.190 -5.852 1.00 14.51 C ATOM 198 C CYS A 14 -5.234 -4.098 -7.007 1.00 15.33 C ATOM 199 O CYS A 14 -5.611 -5.109 -7.597 1.00 61.41 O ATOM 200 CB CYS A 14 -2.815 -4.008 -6.375 1.00 44.31 C ATOM 201 SG CYS A 14 -1.520 -4.374 -5.146 1.00 42.51 S ATOM 0 H CYS A 14 -4.153 -6.281 -5.736 1.00 62.11 H new ATOM 0 HA CYS A 14 -4.461 -3.395 -5.140 1.00 14.51 H new ATOM 0 HB2 CYS A 14 -2.672 -4.654 -7.241 1.00 44.31 H new ATOM 0 HB3 CYS A 14 -2.694 -2.981 -6.720 1.00 44.31 H new ATOM 0 HG CYS A 14 -0.350 -4.194 -5.682 1.00 42.51 H new ATOM 206 N SER A 15 -5.652 -2.875 -7.324 1.00 43.14 N ATOM 207 CA SER A 15 -6.604 -2.650 -8.406 1.00 44.33 C ATOM 208 C SER A 15 -5.966 -1.838 -9.529 1.00 53.15 C ATOM 209 O SER A 15 -6.127 -0.619 -9.599 1.00 4.22 O ATOM 210 CB SER A 15 -7.845 -1.927 -7.880 1.00 62.42 C ATOM 211 OG SER A 15 -8.987 -2.244 -8.656 1.00 33.25 O ATOM 0 H SER A 15 -5.346 -2.027 -6.847 1.00 43.14 H new ATOM 0 HA SER A 15 -6.900 -3.620 -8.805 1.00 44.33 H new ATOM 0 HB2 SER A 15 -8.019 -2.206 -6.841 1.00 62.42 H new ATOM 0 HB3 SER A 15 -7.677 -0.850 -7.897 1.00 62.42 H new ATOM 0 HG SER A 15 -9.767 -1.771 -8.298 1.00 33.25 H new ATOM 217 N CYS A 16 -5.241 -2.523 -10.408 1.00 24.54 N ATOM 218 CA CYS A 16 -4.578 -1.868 -11.528 1.00 0.51 C ATOM 219 C CYS A 16 -5.513 -1.767 -12.731 1.00 2.04 C ATOM 220 O CYS A 16 -6.621 -2.303 -12.715 1.00 12.32 O ATOM 221 CB CYS A 16 -3.310 -2.632 -11.916 1.00 43.33 C ATOM 222 SG CYS A 16 -2.177 -2.948 -10.526 1.00 45.03 S ATOM 0 H CYS A 16 -5.098 -3.532 -10.365 1.00 24.54 H new ATOM 0 HA CYS A 16 -4.305 -0.860 -11.216 1.00 0.51 H new ATOM 0 HB2 CYS A 16 -3.595 -3.585 -12.362 1.00 43.33 H new ATOM 0 HB3 CYS A 16 -2.779 -2.068 -12.682 1.00 43.33 H new