USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 hydrogens (4 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 NoAdj-H: A 13 DCY H2 : A 13 DCY N : A 12 TYR C :(H bumps) USER MOD NoAdj-H: A 13 DCY H : A 13 DCY N : A 12 TYR C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 7.581 -5.137 -5.108 1.00 0.00 N ATOM 2 CA CYS A 1 6.178 -4.762 -5.140 1.00 0.00 C ATOM 3 C CYS A 1 5.491 -5.364 -3.913 1.00 0.00 C ATOM 4 O CYS A 1 5.501 -6.580 -3.726 1.00 0.00 O ATOM 5 CB CYS A 1 5.505 -5.200 -6.443 1.00 0.00 C ATOM 6 SG CYS A 1 4.369 -6.625 -6.279 1.00 0.00 S ATOM 0 H1 CYS A 1 8.066 -4.736 -5.936 1.00 0.00 H new ATOM 0 H2 CYS A 1 8.019 -4.770 -4.239 1.00 0.00 H new ATOM 0 H3 CYS A 1 7.664 -6.174 -5.126 1.00 0.00 H new ATOM 0 HA CYS A 1 6.089 -3.676 -5.109 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.949 -4.355 -6.850 1.00 0.00 H new ATOM 0 HB3 CYS A 1 6.279 -5.452 -7.168 1.00 0.00 H new ATOM 11 N ILE A 2 4.911 -4.486 -3.108 1.00 0.00 N ATOM 12 CA ILE A 2 4.221 -4.916 -1.904 1.00 0.00 C ATOM 13 C ILE A 2 3.087 -3.938 -1.593 1.00 0.00 C ATOM 14 O ILE A 2 2.992 -2.877 -2.209 1.00 0.00 O ATOM 15 CB ILE A 2 5.213 -5.094 -0.753 1.00 0.00 C ATOM 16 CG1 ILE A 2 5.183 -6.528 -0.219 1.00 0.00 C ATOM 17 CG2 ILE A 2 4.960 -4.066 0.352 1.00 0.00 C ATOM 18 CD1 ILE A 2 3.856 -6.826 0.481 1.00 0.00 C ATOM 0 H ILE A 2 4.905 -3.478 -3.266 1.00 0.00 H new ATOM 0 HA ILE A 2 3.765 -5.894 -2.056 1.00 0.00 H new ATOM 0 HB ILE A 2 6.217 -4.915 -1.137 1.00 0.00 H new ATOM 0 HG12 ILE A 2 5.330 -7.229 -1.041 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.007 -6.677 0.478 1.00 0.00 H new ATOM 0 HG21 ILE A 2 5.678 -4.214 1.158 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.072 -3.061 -0.054 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.949 -4.190 0.740 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.862 -7.851 0.851 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.724 -6.140 1.317 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.036 -6.700 -0.225 1.00 0.00 H new ATOM 30 N TYR A 3 2.255 -4.328 -0.639 1.00 0.00 N ATOM 31 CA TYR A 3 1.132 -3.499 -0.240 1.00 0.00 C ATOM 32 C TYR A 3 1.568 -2.046 -0.036 1.00 0.00 C ATOM 33 O TYR A 3 1.876 -1.638 1.082 1.00 0.00 O ATOM 34 CB TYR A 3 0.644 -4.064 1.096 1.00 0.00 C ATOM 35 CG TYR A 3 -0.838 -3.805 1.377 1.00 0.00 C ATOM 36 CD1 TYR A 3 -1.312 -2.511 1.444 1.00 0.00 C ATOM 37 CD2 TYR A 3 -1.701 -4.867 1.563 1.00 0.00 C ATOM 38 CE1 TYR A 3 -2.706 -2.268 1.709 1.00 0.00 C ATOM 39 CE2 TYR A 3 -3.095 -4.623 1.827 1.00 0.00 C ATOM 40 CZ TYR A 3 -3.529 -3.336 1.886 1.00 0.00 C ATOM 41 OH TYR A 3 -4.846 -3.107 2.136 1.00 0.00 O ATOM 0 H TYR A 3 2.337 -5.208 -0.130 1.00 0.00 H new ATOM 0 HA TYR A 3 0.357 -3.508 -1.006 1.00 0.00 H new ATOM 0 HB2 TYR A 3 0.824 -5.139 1.112 1.00 0.00 H new ATOM 0 HB3 TYR A 3 1.237 -3.630 1.901 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -0.637 -1.680 1.298 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -1.330 -5.880 1.510 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -3.090 -1.260 1.766 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.781 -5.444 1.975 1.00 0.00 H new ATOM 0 HH TYR A 3 -5.313 -3.962 2.240 1.00 0.00 H new ATOM 51 N TYR A 4 1.579 -1.306 -1.135 1.00 0.00 N ATOM 52 CA TYR A 4 1.973 0.092 -1.091 1.00 0.00 C ATOM 53 C TYR A 4 1.519 0.749 0.213 1.00 0.00 C ATOM 54 O TYR A 4 0.378 0.573 0.637 1.00 0.00 O ATOM 55 CB TYR A 4 1.259 0.767 -2.264 1.00 0.00 C ATOM 56 CG TYR A 4 1.908 2.076 -2.717 1.00 0.00 C ATOM 57 CD1 TYR A 4 1.728 3.229 -1.979 1.00 0.00 C ATOM 58 CD2 TYR A 4 2.676 2.105 -3.864 1.00 0.00 C ATOM 59 CE1 TYR A 4 2.340 4.461 -2.406 1.00 0.00 C ATOM 60 CE2 TYR A 4 3.288 3.337 -4.291 1.00 0.00 C ATOM 61 CZ TYR A 4 3.089 4.454 -3.541 1.00 0.00 C ATOM 62 OH TYR A 4 3.666 5.617 -3.944 1.00 0.00 O ATOM 0 H TYR A 4 1.322 -1.648 -2.061 1.00 0.00 H new ATOM 0 HA TYR A 4 3.057 0.188 -1.150 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.233 0.076 -3.106 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.225 0.965 -1.982 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.128 3.207 -1.081 1.00 0.00 H new ATOM 0 HD2 TYR A 4 2.818 1.203 -4.441 1.00 0.00 H new ATOM 0 HE1 TYR A 4 2.207 5.370 -1.838 1.00 0.00 H new ATOM 0 HE2 TYR A 4 3.891 3.373 -5.186 1.00 0.00 H new ATOM 0 HH TYR A 4 4.172 5.462 -4.769 1.00 0.00 H new ATOM 72 N LYS A 5 2.436 1.492 0.815 1.00 0.00 N ATOM 73 CA LYS A 5 2.144 2.176 2.063 1.00 0.00 C ATOM 74 C LYS A 5 2.868 3.523 2.083 1.00 0.00 C ATOM 75 O LYS A 5 3.902 3.668 2.734 1.00 0.00 O ATOM 76 CB LYS A 5 2.481 1.280 3.257 1.00 0.00 C ATOM 77 CG LYS A 5 1.949 1.879 4.560 1.00 0.00 C ATOM 78 CD LYS A 5 3.015 1.840 5.657 1.00 0.00 C ATOM 79 CE LYS A 5 2.684 2.828 6.778 1.00 0.00 C ATOM 80 NZ LYS A 5 3.755 2.830 7.800 1.00 0.00 N ATOM 0 H LYS A 5 3.382 1.635 0.461 1.00 0.00 H new ATOM 0 HA LYS A 5 1.077 2.385 2.141 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.051 0.290 3.106 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.561 1.151 3.326 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.635 2.909 4.389 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.067 1.327 4.885 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.085 0.832 6.065 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.989 2.080 5.231 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.566 3.830 6.365 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.734 2.559 7.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.515 3.506 8.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.849 1.877 8.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.655 3.109 7.359 1.00 0.00 H new ATOM 94 N ASP A 6 2.298 4.476 1.361 1.00 0.00 N ATOM 95 CA ASP A 6 2.875 5.808 1.287 1.00 0.00 C ATOM 96 C ASP A 6 2.150 6.615 0.210 1.00 0.00 C ATOM 97 O ASP A 6 1.041 6.265 -0.193 1.00 0.00 O ATOM 98 CB ASP A 6 4.358 5.744 0.912 1.00 0.00 C ATOM 99 CG ASP A 6 5.280 6.607 1.776 1.00 0.00 C ATOM 100 OD1 ASP A 6 4.891 7.764 2.042 1.00 0.00 O ATOM 101 OD2 ASP A 6 6.355 6.089 2.150 1.00 0.00 O ATOM 0 H ASP A 6 1.441 4.352 0.821 1.00 0.00 H new ATOM 0 HA ASP A 6 2.769 6.277 2.265 1.00 0.00 H new ATOM 0 HB2 ASP A 6 4.689 4.708 0.976 1.00 0.00 H new ATOM 0 HB3 ASP A 6 4.468 6.050 -0.128 1.00 0.00 H new ATOM 106 N GLY A 7 2.803 7.683 -0.226 1.00 0.00 N ATOM 107 CA GLY A 7 2.234 8.543 -1.249 1.00 0.00 C ATOM 108 C GLY A 7 0.720 8.678 -1.071 1.00 0.00 C ATOM 109 O GLY A 7 -0.040 8.483 -2.018 1.00 0.00 O ATOM 0 H GLY A 7 3.721 7.972 0.111 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.699 9.528 -1.201 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.453 8.135 -2.236 1.00 0.00 H new ATOM 113 N GLU A 8 0.327 9.012 0.150 1.00 0.00 N ATOM 114 CA GLU A 8 -1.082 9.175 0.464 1.00 0.00 C ATOM 115 C GLU A 8 -1.917 8.136 -0.286 1.00 0.00 C ATOM 116 O GLU A 8 -2.968 8.461 -0.838 1.00 0.00 O ATOM 117 CB GLU A 8 -1.553 10.595 0.142 1.00 0.00 C ATOM 118 CG GLU A 8 -0.959 11.606 1.124 1.00 0.00 C ATOM 119 CD GLU A 8 -1.820 12.869 1.198 1.00 0.00 C ATOM 120 OE1 GLU A 8 -3.054 12.723 1.067 1.00 0.00 O ATOM 121 OE2 GLU A 8 -1.224 13.952 1.385 1.00 0.00 O ATOM 0 H GLU A 8 0.960 9.174 0.933 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.218 9.016 1.534 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -1.262 10.857 -0.875 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.641 10.639 0.183 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.882 11.155 2.114 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.052 11.869 0.814 1.00 0.00 H new ATOM 128 N ALA A 9 -1.418 6.908 -0.283 1.00 0.00 N ATOM 129 CA ALA A 9 -2.106 5.821 -0.958 1.00 0.00 C ATOM 130 C ALA A 9 -1.569 4.484 -0.439 1.00 0.00 C ATOM 131 O ALA A 9 -0.405 4.387 -0.054 1.00 0.00 O ATOM 132 CB ALA A 9 -1.936 5.968 -2.471 1.00 0.00 C ATOM 0 H ALA A 9 -0.547 6.642 0.176 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.175 5.854 -0.746 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.453 5.152 -2.976 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.358 6.920 -2.794 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -0.876 5.937 -2.723 1.00 0.00 H new ATOM 138 N LEU A 10 -2.444 3.490 -0.443 1.00 0.00 N ATOM 139 CA LEU A 10 -2.072 2.164 0.022 1.00 0.00 C ATOM 140 C LEU A 10 -2.898 1.116 -0.726 1.00 0.00 C ATOM 141 O LEU A 10 -4.103 1.280 -0.903 1.00 0.00 O ATOM 142 CB LEU A 10 -2.199 2.076 1.544 1.00 0.00 C ATOM 143 CG LEU A 10 -1.548 3.209 2.339 1.00 0.00 C ATOM 144 CD1 LEU A 10 -2.378 4.492 2.246 1.00 0.00 C ATOM 145 CD2 LEU A 10 -1.301 2.791 3.789 1.00 0.00 C ATOM 0 H LEU A 10 -3.409 3.576 -0.761 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.024 1.962 -0.200 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.258 2.042 1.799 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.762 1.132 1.871 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.575 3.421 1.895 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.893 5.282 2.820 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.458 4.799 1.203 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.375 4.311 2.649 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.837 3.615 4.331 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.250 2.534 4.260 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.639 1.925 3.810 1.00 0.00 H new ATOM 157 N LYS A 11 -2.215 0.060 -1.144 1.00 0.00 N ATOM 158 CA LYS A 11 -2.870 -1.015 -1.869 1.00 0.00 C ATOM 159 C LYS A 11 -1.839 -2.089 -2.222 1.00 0.00 C ATOM 160 O LYS A 11 -0.639 -1.880 -2.055 1.00 0.00 O ATOM 161 CB LYS A 11 -3.623 -0.464 -3.082 1.00 0.00 C ATOM 162 CG LYS A 11 -4.951 -1.195 -3.283 1.00 0.00 C ATOM 163 CD LYS A 11 -5.859 -0.429 -4.247 1.00 0.00 C ATOM 164 CE LYS A 11 -7.244 -0.206 -3.635 1.00 0.00 C ATOM 165 NZ LYS A 11 -8.303 -0.604 -4.591 1.00 0.00 N ATOM 0 H LYS A 11 -1.215 -0.074 -0.994 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.625 -1.490 -1.243 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.808 0.602 -2.946 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.007 -0.570 -3.975 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.764 -2.196 -3.672 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.453 -1.315 -2.323 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.407 0.532 -4.492 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.955 -0.984 -5.180 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.339 -0.784 -2.716 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.365 0.843 -3.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.236 -0.446 -4.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.221 -0.034 -5.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.196 -1.611 -4.828 1.00 0.00 H new ATOM 179 N TYR A 12 -2.345 -3.215 -2.703 1.00 0.00 N ATOM 180 CA TYR A 12 -1.483 -4.322 -3.080 1.00 0.00 C ATOM 181 C TYR A 12 -0.706 -4.001 -4.359 1.00 0.00 C ATOM 182 O TYR A 12 -1.260 -4.055 -5.456 1.00 0.00 O ATOM 183 CB TYR A 12 -2.412 -5.508 -3.347 1.00 0.00 C ATOM 184 CG TYR A 12 -1.738 -6.676 -4.069 1.00 0.00 C ATOM 185 CD1 TYR A 12 -1.039 -7.624 -3.347 1.00 0.00 C ATOM 186 CD2 TYR A 12 -1.827 -6.784 -5.442 1.00 0.00 C ATOM 187 CE1 TYR A 12 -0.405 -8.724 -4.027 1.00 0.00 C ATOM 188 CE2 TYR A 12 -1.193 -7.883 -6.121 1.00 0.00 C ATOM 189 CZ TYR A 12 -0.513 -8.799 -5.380 1.00 0.00 C ATOM 190 OH TYR A 12 0.086 -9.838 -6.023 1.00 0.00 O ATOM 0 H TYR A 12 -3.341 -3.384 -2.840 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.757 -4.528 -2.293 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -2.812 -5.864 -2.398 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -3.259 -5.166 -3.942 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.968 -7.540 -2.273 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -2.373 -6.043 -6.007 1.00 0.00 H new ATOM 0 HE1 TYR A 12 0.144 -9.472 -3.474 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -1.256 -7.978 -7.195 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.075 -9.763 -6.987 1.00 0.00 H new HETATM 200 N DCY A 13 0.565 -3.674 -4.175 1.00 0.00 N HETATM 201 CA DCY A 13 1.424 -3.344 -5.300 1.00 0.00 C HETATM 202 C DCY A 13 1.744 -1.850 -5.238 1.00 0.00 C HETATM 203 O DCY A 13 0.865 -1.034 -4.961 1.00 0.00 O HETATM 204 CB DCY A 13 2.692 -4.200 -5.314 1.00 0.00 C HETATM 205 SG DCY A 13 2.574 -5.731 -6.310 1.00 0.00 S HETATM 0 HB3 DCY A 13 3.516 -3.597 -5.696 1.00 0.00 H new HETATM 0 HB2 DCY A 13 2.943 -4.469 -4.288 1.00 0.00 H new HETATM 0 HA DCY A 13 0.906 -3.565 -6.233 1.00 0.00 H new TER 210 DCY A 13