USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=5 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 H : A 13 DCY N : A 12 TYR C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 135:sc= 0.0312 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 50:sc= -0.928 USER MOD Single : A 5 LYS NZ :NH3+ 149:sc= 0.891 (180deg=0.408) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= -1.59 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.895 -9.315 -3.860 1.00 0.00 N ATOM 2 CA CYS A 1 3.564 -8.906 -3.447 1.00 0.00 C ATOM 3 C CYS A 1 3.593 -7.405 -3.153 1.00 0.00 C ATOM 4 O CYS A 1 4.534 -6.906 -2.539 1.00 0.00 O ATOM 5 CB CYS A 1 3.070 -9.714 -2.245 1.00 0.00 C ATOM 6 SG CYS A 1 1.983 -11.124 -2.662 1.00 0.00 S ATOM 0 H1 CYS A 1 5.154 -10.197 -3.374 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.907 -9.470 -4.888 1.00 0.00 H new ATOM 0 H3 CYS A 1 5.579 -8.571 -3.614 1.00 0.00 H new ATOM 0 HA CYS A 1 2.854 -9.105 -4.250 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.935 -10.090 -1.698 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.532 -9.046 -1.572 1.00 0.00 H new ATOM 11 N ILE A 2 2.548 -6.725 -3.606 1.00 0.00 N ATOM 12 CA ILE A 2 2.441 -5.292 -3.399 1.00 0.00 C ATOM 13 C ILE A 2 1.990 -5.019 -1.963 1.00 0.00 C ATOM 14 O ILE A 2 1.308 -5.844 -1.356 1.00 0.00 O ATOM 15 CB ILE A 2 1.533 -4.663 -4.459 1.00 0.00 C ATOM 16 CG1 ILE A 2 1.812 -5.256 -5.841 1.00 0.00 C ATOM 17 CG2 ILE A 2 1.656 -3.139 -4.452 1.00 0.00 C ATOM 18 CD1 ILE A 2 3.278 -5.059 -6.236 1.00 0.00 C ATOM 0 H ILE A 2 1.769 -7.142 -4.115 1.00 0.00 H new ATOM 0 HA ILE A 2 3.414 -4.817 -3.523 1.00 0.00 H new ATOM 0 HB ILE A 2 0.499 -4.902 -4.210 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.572 -6.319 -5.840 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.166 -4.784 -6.581 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.001 -2.718 -5.214 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.368 -2.755 -3.473 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.687 -2.856 -4.663 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.450 -5.489 -7.222 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.508 -3.994 -6.260 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.921 -5.553 -5.507 1.00 0.00 H new ATOM 30 N TYR A 3 2.390 -3.860 -1.460 1.00 0.00 N ATOM 31 CA TYR A 3 2.035 -3.470 -0.106 1.00 0.00 C ATOM 32 C TYR A 3 2.185 -1.959 0.085 1.00 0.00 C ATOM 33 O TYR A 3 2.402 -1.490 1.202 1.00 0.00 O ATOM 34 CB TYR A 3 3.025 -4.189 0.812 1.00 0.00 C ATOM 35 CG TYR A 3 2.455 -4.536 2.190 1.00 0.00 C ATOM 36 CD1 TYR A 3 1.282 -3.949 2.619 1.00 0.00 C ATOM 37 CD2 TYR A 3 3.115 -5.435 3.003 1.00 0.00 C ATOM 38 CE1 TYR A 3 0.746 -4.275 3.916 1.00 0.00 C ATOM 39 CE2 TYR A 3 2.579 -5.761 4.299 1.00 0.00 C ATOM 40 CZ TYR A 3 1.421 -5.165 4.691 1.00 0.00 C ATOM 41 OH TYR A 3 0.915 -5.474 5.916 1.00 0.00 O ATOM 0 H TYR A 3 2.956 -3.179 -1.966 1.00 0.00 H new ATOM 0 HA TYR A 3 0.999 -3.731 0.111 1.00 0.00 H new ATOM 0 HB2 TYR A 3 3.356 -5.106 0.325 1.00 0.00 H new ATOM 0 HB3 TYR A 3 3.906 -3.561 0.942 1.00 0.00 H new ATOM 0 HD1 TYR A 3 0.766 -3.245 1.983 1.00 0.00 H new ATOM 0 HD2 TYR A 3 4.033 -5.894 2.667 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -0.171 -3.823 4.265 1.00 0.00 H new ATOM 0 HE2 TYR A 3 3.085 -6.463 4.945 1.00 0.00 H new ATOM 0 HH TYR A 3 1.501 -6.123 6.358 1.00 0.00 H new ATOM 51 N TYR A 4 2.064 -1.240 -1.021 1.00 0.00 N ATOM 52 CA TYR A 4 2.183 0.208 -0.989 1.00 0.00 C ATOM 53 C TYR A 4 1.566 0.780 0.289 1.00 0.00 C ATOM 54 O TYR A 4 0.373 0.612 0.535 1.00 0.00 O ATOM 55 CB TYR A 4 1.398 0.723 -2.196 1.00 0.00 C ATOM 56 CG TYR A 4 1.514 2.232 -2.416 1.00 0.00 C ATOM 57 CD1 TYR A 4 2.383 2.977 -1.645 1.00 0.00 C ATOM 58 CD2 TYR A 4 0.750 2.850 -3.386 1.00 0.00 C ATOM 59 CE1 TYR A 4 2.494 4.399 -1.853 1.00 0.00 C ATOM 60 CE2 TYR A 4 0.860 4.270 -3.592 1.00 0.00 C ATOM 61 CZ TYR A 4 1.725 4.975 -2.816 1.00 0.00 C ATOM 62 OH TYR A 4 1.830 6.317 -3.012 1.00 0.00 O ATOM 0 H TYR A 4 1.885 -1.633 -1.945 1.00 0.00 H new ATOM 0 HA TYR A 4 3.231 0.508 -1.014 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.748 0.208 -3.091 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.347 0.464 -2.070 1.00 0.00 H new ATOM 0 HD1 TYR A 4 2.980 2.494 -0.885 1.00 0.00 H new ATOM 0 HD2 TYR A 4 0.070 2.268 -3.990 1.00 0.00 H new ATOM 0 HE1 TYR A 4 3.172 4.993 -1.258 1.00 0.00 H new ATOM 0 HE2 TYR A 4 0.268 4.765 -4.347 1.00 0.00 H new ATOM 0 HH TYR A 4 2.775 6.562 -3.102 1.00 0.00 H new ATOM 72 N LYS A 5 2.407 1.445 1.068 1.00 0.00 N ATOM 73 CA LYS A 5 1.957 2.044 2.314 1.00 0.00 C ATOM 74 C LYS A 5 2.579 3.435 2.460 1.00 0.00 C ATOM 75 O LYS A 5 3.402 3.660 3.346 1.00 0.00 O ATOM 76 CB LYS A 5 2.250 1.112 3.492 1.00 0.00 C ATOM 77 CG LYS A 5 1.084 0.153 3.735 1.00 0.00 C ATOM 78 CD LYS A 5 0.942 -0.171 5.224 1.00 0.00 C ATOM 79 CE LYS A 5 2.255 -0.706 5.796 1.00 0.00 C ATOM 80 NZ LYS A 5 2.248 -2.186 5.817 1.00 0.00 N ATOM 0 H LYS A 5 3.396 1.582 0.861 1.00 0.00 H new ATOM 0 HA LYS A 5 0.875 2.178 2.304 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.158 0.543 3.293 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.434 1.702 4.390 1.00 0.00 H new ATOM 0 HG2 LYS A 5 0.160 0.598 3.366 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.242 -0.767 3.172 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.643 0.725 5.768 1.00 0.00 H new ATOM 0 HD3 LYS A 5 0.152 -0.909 5.366 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.092 -0.349 5.196 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.401 -0.323 6.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.218 -2.540 5.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.876 -2.518 6.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.646 -2.541 5.047 1.00 0.00 H new ATOM 94 N ASP A 6 2.162 4.329 1.577 1.00 0.00 N ATOM 95 CA ASP A 6 2.669 5.691 1.596 1.00 0.00 C ATOM 96 C ASP A 6 2.071 6.470 0.423 1.00 0.00 C ATOM 97 O ASP A 6 1.196 5.966 -0.279 1.00 0.00 O ATOM 98 CB ASP A 6 4.192 5.715 1.453 1.00 0.00 C ATOM 99 CG ASP A 6 4.883 6.918 2.098 1.00 0.00 C ATOM 100 OD1 ASP A 6 4.833 7.001 3.345 1.00 0.00 O ATOM 101 OD2 ASP A 6 5.445 7.728 1.331 1.00 0.00 O ATOM 0 H ASP A 6 1.479 4.138 0.844 1.00 0.00 H new ATOM 0 HA ASP A 6 2.390 6.141 2.549 1.00 0.00 H new ATOM 0 HB2 ASP A 6 4.598 4.804 1.892 1.00 0.00 H new ATOM 0 HB3 ASP A 6 4.443 5.697 0.392 1.00 0.00 H new ATOM 106 N GLY A 7 2.568 7.686 0.246 1.00 0.00 N ATOM 107 CA GLY A 7 2.095 8.538 -0.832 1.00 0.00 C ATOM 108 C GLY A 7 0.574 8.700 -0.774 1.00 0.00 C ATOM 109 O GLY A 7 -0.110 8.530 -1.782 1.00 0.00 O ATOM 0 H GLY A 7 3.293 8.101 0.831 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.572 9.516 -0.764 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.383 8.110 -1.792 1.00 0.00 H new ATOM 113 N GLU A 8 0.090 9.027 0.415 1.00 0.00 N ATOM 114 CA GLU A 8 -1.336 9.214 0.617 1.00 0.00 C ATOM 115 C GLU A 8 -2.126 8.175 -0.179 1.00 0.00 C ATOM 116 O GLU A 8 -3.224 8.456 -0.656 1.00 0.00 O ATOM 117 CB GLU A 8 -1.762 10.635 0.238 1.00 0.00 C ATOM 118 CG GLU A 8 -1.715 11.563 1.454 1.00 0.00 C ATOM 119 CD GLU A 8 -0.995 12.871 1.116 1.00 0.00 C ATOM 120 OE1 GLU A 8 -1.584 13.660 0.346 1.00 0.00 O ATOM 121 OE2 GLU A 8 0.127 13.052 1.636 1.00 0.00 O ATOM 0 H GLU A 8 0.661 9.167 1.249 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.554 9.074 1.676 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -1.106 11.019 -0.543 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.771 10.619 -0.173 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.729 11.778 1.792 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.204 11.064 2.277 1.00 0.00 H new ATOM 128 N ALA A 9 -1.536 6.995 -0.300 1.00 0.00 N ATOM 129 CA ALA A 9 -2.170 5.911 -1.031 1.00 0.00 C ATOM 130 C ALA A 9 -1.684 4.572 -0.474 1.00 0.00 C ATOM 131 O ALA A 9 -0.693 4.521 0.252 1.00 0.00 O ATOM 132 CB ALA A 9 -1.876 6.061 -2.525 1.00 0.00 C ATOM 0 H ALA A 9 -0.625 6.766 0.096 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.252 5.947 -0.906 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.352 5.248 -3.073 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.268 7.015 -2.879 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -0.799 6.028 -2.689 1.00 0.00 H new ATOM 138 N LEU A 10 -2.405 3.520 -0.834 1.00 0.00 N ATOM 139 CA LEU A 10 -2.060 2.185 -0.379 1.00 0.00 C ATOM 140 C LEU A 10 -2.411 1.171 -1.471 1.00 0.00 C ATOM 141 O LEU A 10 -3.217 1.460 -2.354 1.00 0.00 O ATOM 142 CB LEU A 10 -2.722 1.890 0.969 1.00 0.00 C ATOM 143 CG LEU A 10 -4.244 2.034 1.014 1.00 0.00 C ATOM 144 CD1 LEU A 10 -4.863 1.015 1.972 1.00 0.00 C ATOM 145 CD2 LEU A 10 -4.649 3.468 1.364 1.00 0.00 C ATOM 0 H LEU A 10 -3.227 3.566 -1.436 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.987 2.108 -0.205 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.464 0.873 1.263 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.292 2.556 1.716 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.636 1.821 0.020 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.946 1.139 1.985 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.617 0.007 1.639 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.468 1.172 2.976 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.736 3.543 1.389 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.244 3.732 2.341 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.256 4.151 0.611 1.00 0.00 H new ATOM 157 N LYS A 11 -1.789 0.006 -1.373 1.00 0.00 N ATOM 158 CA LYS A 11 -2.026 -1.052 -2.342 1.00 0.00 C ATOM 159 C LYS A 11 -1.282 -2.314 -1.903 1.00 0.00 C ATOM 160 O LYS A 11 -0.060 -2.302 -1.763 1.00 0.00 O ATOM 161 CB LYS A 11 -1.659 -0.580 -3.750 1.00 0.00 C ATOM 162 CG LYS A 11 -2.059 -1.621 -4.798 1.00 0.00 C ATOM 163 CD LYS A 11 -3.321 -1.187 -5.549 1.00 0.00 C ATOM 164 CE LYS A 11 -2.995 -0.124 -6.599 1.00 0.00 C ATOM 165 NZ LYS A 11 -2.621 -0.760 -7.882 1.00 0.00 N ATOM 0 H LYS A 11 -1.122 -0.229 -0.638 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.086 -1.303 -2.381 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.158 0.366 -3.962 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.586 -0.394 -3.807 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.242 -1.763 -5.505 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.232 -2.582 -4.314 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.777 -2.052 -6.031 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.052 -0.793 -4.842 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.857 0.526 -6.746 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.178 0.505 -6.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.403 -0.024 -8.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.785 -1.362 -7.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.412 -1.341 -8.225 1.00 0.00 H new ATOM 179 N TYR A 12 -2.050 -3.375 -1.699 1.00 0.00 N ATOM 180 CA TYR A 12 -1.479 -4.643 -1.279 1.00 0.00 C ATOM 181 C TYR A 12 -1.712 -5.726 -2.335 1.00 0.00 C ATOM 182 O TYR A 12 -2.636 -5.624 -3.140 1.00 0.00 O ATOM 183 CB TYR A 12 -2.215 -5.032 0.004 1.00 0.00 C ATOM 184 CG TYR A 12 -2.494 -3.857 0.943 1.00 0.00 C ATOM 185 CD1 TYR A 12 -1.614 -2.796 0.999 1.00 0.00 C ATOM 186 CD2 TYR A 12 -3.626 -3.858 1.731 1.00 0.00 C ATOM 187 CE1 TYR A 12 -1.877 -1.690 1.883 1.00 0.00 C ATOM 188 CE2 TYR A 12 -3.889 -2.752 2.615 1.00 0.00 C ATOM 189 CZ TYR A 12 -3.002 -1.721 2.647 1.00 0.00 C ATOM 190 OH TYR A 12 -3.250 -0.677 3.481 1.00 0.00 O ATOM 0 H TYR A 12 -3.063 -3.382 -1.817 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.403 -4.550 -1.132 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -3.161 -5.504 -0.261 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.625 -5.777 0.537 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.729 -2.795 0.380 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -4.315 -4.688 1.685 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.196 -0.854 1.938 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -4.771 -2.741 3.239 1.00 0.00 H new ATOM 0 HH TYR A 12 -4.088 -0.835 3.963 1.00 0.00 H new HETATM 200 N DCY A 13 -0.859 -6.738 -2.298 1.00 0.00 N HETATM 201 CA DCY A 13 -0.960 -7.837 -3.242 1.00 0.00 C HETATM 202 C DCY A 13 -1.236 -7.256 -4.629 1.00 0.00 C HETATM 203 O DCY A 13 -2.387 -7.186 -5.058 1.00 0.00 O HETATM 204 CB DCY A 13 0.296 -8.711 -3.229 1.00 0.00 C HETATM 205 SG DCY A 13 0.053 -10.395 -2.556 1.00 0.00 S HETATM 0 HB3 DCY A 13 0.675 -8.793 -4.248 1.00 0.00 H new HETATM 0 HB2 DCY A 13 1.065 -8.208 -2.643 1.00 0.00 H new HETATM 0 HA DCY A 13 -1.782 -8.492 -2.954 1.00 0.00 H new HETATM 0 H2 DCY A 13 -0.676 -6.927 -1.313 1.00 0.00 H new TER 210 DCY A 13