USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 103 hydrogens (49 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 1 DCY H2 : A 1 DCY N : A 14 DPR C :(H bumps) USER MOD NoAdj-H: A 1 DCY H : A 1 DCY N : A 14 DPR C :(H bumps) USER MOD NoAdj-H: A 3 DVA H2 : A 3 DVA N : A 2 ASN C :(H bumps) USER MOD NoAdj-H: A 4 DPR H : A 4 DPR N : A 3 DVA C :(H bumps) USER MOD NoAdj-H: A 9 DPR H : A 9 DPR N : A 8 CYS C :(H bumps) USER MOD NoAdj-H: A 10 DSG H2 : A 10 DSG N : A 9 DPR C :(H bumps) USER MOD NoAdj-H: A 10 DSG H : A 10 DSG N : A 9 DPR C :(H bumps) USER MOD NoAdj-H: A 13 DVA H2 : A 13 DVA N : A 12 TYR C :(H bumps) USER MOD NoAdj-H: A 13 DVA H : A 13 DVA N : A 12 TYR C :(H bumps) USER MOD NoAdj-H: A 14 DPR H : A 14 DPR N : A 13 DVA C :(H bumps) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 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 ----------------------------------------------------------------- HETATM 1 N DCY A 1 29.335 21.240 7.162 1.00 0.00 N HETATM 2 CA DCY A 1 30.576 20.642 7.631 1.00 0.00 C HETATM 3 C DCY A 1 30.790 20.995 9.097 1.00 0.00 C HETATM 4 O DCY A 1 29.981 20.517 9.882 1.00 0.00 O HETATM 5 CB DCY A 1 30.673 19.129 7.490 1.00 0.00 C HETATM 6 SG DCY A 1 31.631 18.487 6.081 1.00 0.00 S HETATM 0 HB3 DCY A 1 31.110 18.731 8.406 1.00 0.00 H new HETATM 0 HB2 DCY A 1 29.661 18.730 7.421 1.00 0.00 H new HETATM 0 HA DCY A 1 31.346 21.058 6.981 1.00 0.00 H new ATOM 11 N ASN A 2 31.835 21.688 9.548 1.00 0.00 N ATOM 12 CA ASN A 2 32.188 22.023 10.912 1.00 0.00 C ATOM 13 C ASN A 2 32.376 23.494 11.220 1.00 0.00 C ATOM 14 O ASN A 2 33.265 23.879 11.983 1.00 0.00 O ATOM 15 CB ASN A 2 33.397 21.145 11.256 1.00 0.00 C ATOM 16 CG ASN A 2 33.134 19.639 11.217 1.00 0.00 C ATOM 17 OD1 ASN A 2 32.530 19.065 12.114 1.00 0.00 O ATOM 18 ND2 ASN A 2 33.682 18.919 10.239 1.00 0.00 N ATOM 0 H ASN A 2 32.521 22.064 8.893 1.00 0.00 H new ATOM 0 HA ASN A 2 31.340 21.811 11.564 1.00 0.00 H new ATOM 0 HB2 ASN A 2 34.204 21.376 10.561 1.00 0.00 H new ATOM 0 HB3 ASN A 2 33.749 21.412 12.253 1.00 0.00 H new ATOM 0 HD21 ASN A 2 33.595 17.903 10.244 1.00 0.00 H new ATOM 0 HD22 ASN A 2 34.188 19.384 9.485 1.00 0.00 H new HETATM 25 N DVA A 3 31.608 24.394 10.600 1.00 0.00 N HETATM 26 CA DVA A 3 31.837 25.830 10.660 1.00 0.00 C HETATM 27 CB DVA A 3 30.621 26.742 10.753 1.00 0.00 C HETATM 28 CG1 DVA A 3 29.501 26.475 9.752 1.00 0.00 C HETATM 29 CG2 DVA A 3 29.914 26.717 12.109 1.00 0.00 C HETATM 30 C DVA A 3 32.794 26.271 9.551 1.00 0.00 C HETATM 31 O DVA A 3 32.960 25.603 8.538 1.00 0.00 O HETATM 0 HG23 DVA A 3 29.569 25.705 12.321 1.00 0.00 H new HETATM 0 HG22 DVA A 3 30.608 27.034 12.887 1.00 0.00 H new HETATM 0 HG21 DVA A 3 29.060 27.395 12.087 1.00 0.00 H new HETATM 0 HG13 DVA A 3 29.885 26.588 8.738 1.00 0.00 H new HETATM 0 HG12 DVA A 3 29.127 25.460 9.887 1.00 0.00 H new HETATM 0 HG11 DVA A 3 28.691 27.185 9.915 1.00 0.00 H new HETATM 0 HB DVA A 3 31.102 27.698 10.548 1.00 0.00 H new HETATM 0 HA DVA A 3 32.296 25.968 11.639 1.00 0.00 H new HETATM 0 H DVA A 3 30.656 24.028 10.621 1.00 0.00 H new HETATM 41 N DPR A 4 33.534 27.364 9.751 1.00 0.00 N HETATM 42 CA DPR A 4 34.596 27.740 8.849 1.00 0.00 C HETATM 43 CB DPR A 4 35.465 28.813 9.507 1.00 0.00 C HETATM 44 CG DPR A 4 35.056 28.745 10.973 1.00 0.00 C HETATM 45 CD DPR A 4 33.622 28.231 10.907 1.00 0.00 C HETATM 46 C DPR A 4 34.152 28.243 7.482 1.00 0.00 C HETATM 47 O DPR A 4 33.111 28.899 7.453 1.00 0.00 O HETATM 0 HG3 DPR A 4 35.700 28.073 11.541 1.00 0.00 H new HETATM 0 HG2 DPR A 4 35.113 29.722 11.453 1.00 0.00 H new HETATM 0 HD3 DPR A 4 32.919 29.060 10.821 1.00 0.00 H new HETATM 0 HD2 DPR A 4 33.365 27.688 11.816 1.00 0.00 H new HETATM 0 HB3 DPR A 4 36.527 28.607 9.376 1.00 0.00 H new HETATM 0 HB2 DPR A 4 35.277 29.799 9.082 1.00 0.00 H new HETATM 0 HA DPR A 4 35.145 26.818 8.661 1.00 0.00 H new ATOM 55 N ASP A 5 35.012 28.160 6.455 1.00 0.00 N ATOM 56 CA ASP A 5 34.829 28.986 5.283 1.00 0.00 C ATOM 57 C ASP A 5 35.047 28.214 3.986 1.00 0.00 C ATOM 58 O ASP A 5 35.571 28.780 3.025 1.00 0.00 O ATOM 59 CB ASP A 5 35.513 30.342 5.334 1.00 0.00 C ATOM 60 CG ASP A 5 36.854 30.370 6.057 1.00 0.00 C ATOM 61 OD1 ASP A 5 37.590 29.356 6.062 1.00 0.00 O ATOM 62 OD2 ASP A 5 37.224 31.359 6.722 1.00 0.00 O ATOM 0 H ASP A 5 35.820 27.539 6.424 1.00 0.00 H new ATOM 0 HA ASP A 5 33.773 29.258 5.292 1.00 0.00 H new ATOM 0 HB2 ASP A 5 35.662 30.693 4.313 1.00 0.00 H new ATOM 0 HB3 ASP A 5 34.842 31.050 5.820 1.00 0.00 H new ATOM 67 N VAL A 6 34.596 26.960 3.919 1.00 0.00 N ATOM 68 CA VAL A 6 34.760 26.111 2.752 1.00 0.00 C ATOM 69 C VAL A 6 33.494 25.355 2.379 1.00 0.00 C ATOM 70 O VAL A 6 32.507 25.254 3.106 1.00 0.00 O ATOM 71 CB VAL A 6 35.917 25.134 2.939 1.00 0.00 C ATOM 72 CG1 VAL A 6 37.250 25.876 3.085 1.00 0.00 C ATOM 73 CG2 VAL A 6 35.692 24.214 4.128 1.00 0.00 C ATOM 0 H VAL A 6 34.101 26.506 4.687 1.00 0.00 H new ATOM 0 HA VAL A 6 34.987 26.783 1.924 1.00 0.00 H new ATOM 0 HB VAL A 6 35.960 24.517 2.042 1.00 0.00 H new ATOM 0 HG11 VAL A 6 38.056 25.154 3.217 1.00 0.00 H new ATOM 0 HG12 VAL A 6 37.437 26.469 2.189 1.00 0.00 H new ATOM 0 HG13 VAL A 6 37.207 26.534 3.953 1.00 0.00 H new ATOM 0 HG21 VAL A 6 36.538 23.534 4.227 1.00 0.00 H new ATOM 0 HG22 VAL A 6 35.597 24.810 5.036 1.00 0.00 H new ATOM 0 HG23 VAL A 6 34.779 23.638 3.975 1.00 0.00 H new ATOM 83 N TYR A 7 33.520 24.697 1.224 1.00 0.00 N ATOM 84 CA TYR A 7 32.616 23.632 0.836 1.00 0.00 C ATOM 85 C TYR A 7 32.474 22.496 1.838 1.00 0.00 C ATOM 86 O TYR A 7 33.470 21.962 2.321 1.00 0.00 O ATOM 87 CB TYR A 7 33.218 23.052 -0.439 1.00 0.00 C ATOM 88 CG TYR A 7 33.276 23.862 -1.706 1.00 0.00 C ATOM 89 CD1 TYR A 7 32.067 24.119 -2.377 1.00 0.00 C ATOM 90 CD2 TYR A 7 34.467 24.362 -2.246 1.00 0.00 C ATOM 91 CE1 TYR A 7 31.990 24.815 -3.583 1.00 0.00 C ATOM 92 CE2 TYR A 7 34.440 24.924 -3.527 1.00 0.00 C ATOM 93 CZ TYR A 7 33.225 25.052 -4.228 1.00 0.00 C ATOM 94 OH TYR A 7 33.304 25.449 -5.527 1.00 0.00 O ATOM 0 H TYR A 7 34.208 24.906 0.501 1.00 0.00 H new ATOM 0 HA TYR A 7 31.617 24.056 0.739 1.00 0.00 H new ATOM 0 HB2 TYR A 7 34.240 22.754 -0.203 1.00 0.00 H new ATOM 0 HB3 TYR A 7 32.665 22.141 -0.667 1.00 0.00 H new ATOM 0 HD1 TYR A 7 31.150 23.758 -1.935 1.00 0.00 H new ATOM 0 HD2 TYR A 7 35.389 24.315 -1.685 1.00 0.00 H new ATOM 0 HE1 TYR A 7 31.050 25.150 -3.996 1.00 0.00 H new ATOM 0 HE2 TYR A 7 35.359 25.263 -3.982 1.00 0.00 H new ATOM 0 HH TYR A 7 34.245 25.558 -5.779 1.00 0.00 H new ATOM 104 N CYS A 8 31.215 22.146 2.111 1.00 0.00 N ATOM 105 CA CYS A 8 30.941 20.744 2.345 1.00 0.00 C ATOM 106 C CYS A 8 29.712 20.273 1.563 1.00 0.00 C ATOM 107 O CYS A 8 28.869 21.146 1.397 1.00 0.00 O ATOM 108 CB CYS A 8 30.927 20.577 3.858 1.00 0.00 C ATOM 109 SG CYS A 8 30.443 18.950 4.483 1.00 0.00 S ATOM 0 H CYS A 8 30.417 22.778 2.172 1.00 0.00 H new ATOM 0 HA CYS A 8 31.702 20.070 1.952 1.00 0.00 H new ATOM 0 HB2 CYS A 8 31.923 20.806 4.236 1.00 0.00 H new ATOM 0 HB3 CYS A 8 30.249 21.320 4.277 1.00 0.00 H new HETATM 114 N DPR A 9 29.648 19.020 1.097 1.00 0.00 N HETATM 115 CA DPR A 9 28.461 18.640 0.358 1.00 0.00 C HETATM 116 CB DPR A 9 28.604 17.157 0.069 1.00 0.00 C HETATM 117 CG DPR A 9 30.104 16.895 0.201 1.00 0.00 C HETATM 118 CD DPR A 9 30.513 17.883 1.284 1.00 0.00 C HETATM 119 C DPR A 9 28.412 19.411 -0.963 1.00 0.00 C HETATM 120 O DPR A 9 27.326 19.547 -1.526 1.00 0.00 O HETATM 0 HG3 DPR A 9 30.313 15.865 0.491 1.00 0.00 H new HETATM 0 HG2 DPR A 9 30.632 17.076 -0.735 1.00 0.00 H new HETATM 0 HD3 DPR A 9 31.561 18.164 1.186 1.00 0.00 H new HETATM 0 HD2 DPR A 9 30.390 17.453 2.278 1.00 0.00 H new HETATM 0 HB3 DPR A 9 28.031 16.556 0.775 1.00 0.00 H new HETATM 0 HB2 DPR A 9 28.242 16.908 -0.929 1.00 0.00 H new HETATM 0 HA DPR A 9 27.552 18.858 0.919 1.00 0.00 H new HETATM 128 N DSG A 10 29.547 19.755 -1.575 1.00 0.00 N HETATM 129 CA DSG A 10 29.626 20.415 -2.863 1.00 0.00 C HETATM 130 C DSG A 10 29.365 21.921 -2.835 1.00 0.00 C HETATM 131 O DSG A 10 29.561 22.559 -3.862 1.00 0.00 O HETATM 132 CB DSG A 10 30.929 20.024 -3.546 1.00 0.00 C HETATM 133 CG DSG A 10 32.217 20.283 -2.788 1.00 0.00 C HETATM 134 OD1 DSG A 10 32.440 19.706 -1.721 1.00 0.00 O HETATM 135 ND2 DSG A 10 33.204 20.974 -3.348 1.00 0.00 N HETATM 0 HD22 DSG A 10 34.066 21.143 -2.830 1.00 0.00 H new HETATM 0 HD21 DSG A 10 33.099 21.336 -4.296 1.00 0.00 H new HETATM 0 HB3 DSG A 10 30.882 18.960 -3.778 1.00 0.00 H new HETATM 0 HB2 DSG A 10 30.984 20.555 -4.496 1.00 0.00 H new HETATM 0 HA DSG A 10 28.794 20.055 -3.468 1.00 0.00 H new ATOM 142 N LYS A 11 28.854 22.483 -1.735 1.00 0.00 N ATOM 143 CA LYS A 11 28.343 23.823 -1.579 1.00 0.00 C ATOM 144 C LYS A 11 28.918 24.451 -0.324 1.00 0.00 C ATOM 145 O LYS A 11 29.195 23.762 0.658 1.00 0.00 O ATOM 146 CB LYS A 11 26.819 23.739 -1.622 1.00 0.00 C ATOM 147 CG LYS A 11 26.156 25.119 -1.547 1.00 0.00 C ATOM 148 CD LYS A 11 24.631 24.972 -1.579 1.00 0.00 C ATOM 149 CE LYS A 11 24.121 24.030 -0.488 1.00 0.00 C ATOM 150 NZ LYS A 11 22.690 24.296 -0.323 1.00 0.00 N ATOM 0 H LYS A 11 28.788 21.956 -0.864 1.00 0.00 H new ATOM 0 HA LYS A 11 28.652 24.488 -2.386 1.00 0.00 H new ATOM 0 HB2 LYS A 11 26.511 23.240 -2.541 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.468 23.125 -0.793 1.00 0.00 H new ATOM 0 HG2 LYS A 11 26.461 25.629 -0.633 1.00 0.00 H new ATOM 0 HG3 LYS A 11 26.487 25.736 -2.382 1.00 0.00 H new ATOM 0 HD2 LYS A 11 24.170 25.952 -1.456 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.324 24.596 -2.555 1.00 0.00 H new ATOM 0 HE2 LYS A 11 24.290 22.990 -0.767 1.00 0.00 H new ATOM 0 HE3 LYS A 11 24.655 24.199 0.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 22.304 23.672 0.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 22.551 25.288 -0.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 22.198 24.117 -1.221 1.00 0.00 H new ATOM 164 N TYR A 12 29.136 25.761 -0.388 1.00 0.00 N ATOM 165 CA TYR A 12 29.800 26.509 0.664 1.00 0.00 C ATOM 166 C TYR A 12 29.003 26.466 1.959 1.00 0.00 C ATOM 167 O TYR A 12 27.820 26.806 1.942 1.00 0.00 O ATOM 168 CB TYR A 12 30.091 27.937 0.187 1.00 0.00 C ATOM 169 CG TYR A 12 31.581 28.084 0.031 1.00 0.00 C ATOM 170 CD1 TYR A 12 32.230 27.307 -0.939 1.00 0.00 C ATOM 171 CD2 TYR A 12 32.214 29.143 0.694 1.00 0.00 C ATOM 172 CE1 TYR A 12 33.583 27.544 -1.191 1.00 0.00 C ATOM 173 CE2 TYR A 12 33.560 29.408 0.421 1.00 0.00 C ATOM 174 CZ TYR A 12 34.252 28.568 -0.478 1.00 0.00 C ATOM 175 OH TYR A 12 35.591 28.708 -0.647 1.00 0.00 O ATOM 0 H TYR A 12 28.852 26.335 -1.182 1.00 0.00 H new ATOM 0 HA TYR A 12 30.758 26.040 0.887 1.00 0.00 H new ATOM 0 HB2 TYR A 12 29.588 28.132 -0.760 1.00 0.00 H new ATOM 0 HB3 TYR A 12 29.710 28.663 0.905 1.00 0.00 H new ATOM 0 HD1 TYR A 12 31.695 26.541 -1.480 1.00 0.00 H new ATOM 0 HD2 TYR A 12 31.671 29.746 1.406 1.00 0.00 H new ATOM 0 HE1 TYR A 12 34.114 26.952 -1.922 1.00 0.00 H new ATOM 0 HE2 TYR A 12 34.062 30.241 0.890 1.00 0.00 H new ATOM 0 HH TYR A 12 35.914 29.451 -0.096 1.00 0.00 H new HETATM 185 N DVA A 13 29.560 26.043 3.095 1.00 0.00 N HETATM 186 CA DVA A 13 28.968 26.073 4.421 1.00 0.00 C HETATM 187 CB DVA A 13 29.671 26.976 5.432 1.00 0.00 C HETATM 188 CG1 DVA A 13 31.118 26.502 5.545 1.00 0.00 C HETATM 189 CG2 DVA A 13 29.646 28.392 4.867 1.00 0.00 C HETATM 190 C DVA A 13 28.845 24.652 4.927 1.00 0.00 C HETATM 191 O DVA A 13 29.526 23.814 4.350 1.00 0.00 O HETATM 0 HG23 DVA A 13 30.167 28.411 3.910 1.00 0.00 H new HETATM 0 HG22 DVA A 13 28.613 28.709 4.724 1.00 0.00 H new HETATM 0 HG21 DVA A 13 30.141 29.070 5.563 1.00 0.00 H new HETATM 0 HG13 DVA A 13 31.136 25.466 5.884 1.00 0.00 H new HETATM 0 HG12 DVA A 13 31.602 26.574 4.571 1.00 0.00 H new HETATM 0 HG11 DVA A 13 31.651 27.127 6.261 1.00 0.00 H new HETATM 0 HB DVA A 13 29.191 26.949 6.410 1.00 0.00 H new HETATM 0 HA DVA A 13 27.985 26.533 4.317 1.00 0.00 H new HETATM 201 N DPR A 14 27.960 24.317 5.870 1.00 0.00 N HETATM 202 CA DPR A 14 27.820 22.952 6.320 1.00 0.00 C HETATM 203 CB DPR A 14 26.432 22.953 6.964 1.00 0.00 C HETATM 204 CG DPR A 14 26.273 24.351 7.558 1.00 0.00 C HETATM 205 CD DPR A 14 27.005 25.202 6.514 1.00 0.00 C HETATM 206 C DPR A 14 29.007 22.530 7.176 1.00 0.00 C HETATM 207 O DPR A 14 29.704 23.307 7.824 1.00 0.00 O HETATM 0 HG3 DPR A 14 25.226 24.637 7.662 1.00 0.00 H new HETATM 0 HG2 DPR A 14 26.726 24.432 8.546 1.00 0.00 H new HETATM 0 HD3 DPR A 14 27.511 26.045 6.984 1.00 0.00 H new HETATM 0 HD2 DPR A 14 26.305 25.615 5.788 1.00 0.00 H new HETATM 0 HB3 DPR A 14 25.655 22.746 6.228 1.00 0.00 H new HETATM 0 HB2 DPR A 14 26.354 22.186 7.734 1.00 0.00 H new HETATM 0 HA DPR A 14 27.855 22.183 5.548 1.00 0.00 H new TER 215 DPR A 14