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 3 DVA H : 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 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 28.888 21.856 7.086 1.00 0.00 N HETATM 2 CA DCY A 1 29.965 21.105 7.703 1.00 0.00 C HETATM 3 C DCY A 1 29.963 21.303 9.212 1.00 0.00 C HETATM 4 O DCY A 1 28.917 21.545 9.818 1.00 0.00 O HETATM 5 CB DCY A 1 29.840 19.619 7.408 1.00 0.00 C HETATM 6 SG DCY A 1 30.216 18.985 5.752 1.00 0.00 S HETATM 0 HB3 DCY A 1 30.488 19.094 8.110 1.00 0.00 H new HETATM 0 HB2 DCY A 1 28.816 19.328 7.641 1.00 0.00 H new HETATM 0 HA DCY A 1 30.899 21.478 7.282 1.00 0.00 H new ATOM 11 N ASN A 2 31.100 21.125 9.892 1.00 0.00 N ATOM 12 CA ASN A 2 31.287 21.490 11.283 1.00 0.00 C ATOM 13 C ASN A 2 32.211 22.644 11.630 1.00 0.00 C ATOM 14 O ASN A 2 32.384 22.947 12.801 1.00 0.00 O ATOM 15 CB ASN A 2 31.637 20.275 12.135 1.00 0.00 C ATOM 16 CG ASN A 2 30.962 18.947 11.808 1.00 0.00 C ATOM 17 OD1 ASN A 2 31.401 18.169 10.968 1.00 0.00 O ATOM 18 ND2 ASN A 2 29.872 18.652 12.524 1.00 0.00 N ATOM 0 H ASN A 2 31.932 20.712 9.471 1.00 0.00 H new ATOM 0 HA ASN A 2 30.302 21.891 11.522 1.00 0.00 H new ATOM 0 HB2 ASN A 2 32.715 20.125 12.074 1.00 0.00 H new ATOM 0 HB3 ASN A 2 31.408 20.519 13.172 1.00 0.00 H new ATOM 0 HD21 ASN A 2 29.389 17.766 12.376 1.00 0.00 H new ATOM 0 HD22 ASN A 2 29.523 19.313 13.218 1.00 0.00 H new HETATM 25 N DVA A 3 32.517 23.462 10.614 1.00 0.00 N HETATM 26 CA DVA A 3 32.895 24.841 10.817 1.00 0.00 C HETATM 27 CB DVA A 3 31.704 25.797 10.814 1.00 0.00 C HETATM 28 CG1 DVA A 3 31.011 25.746 9.455 1.00 0.00 C HETATM 29 CG2 DVA A 3 30.682 25.489 11.905 1.00 0.00 C HETATM 30 C DVA A 3 34.165 25.189 10.045 1.00 0.00 C HETATM 31 O DVA A 3 34.603 24.384 9.231 1.00 0.00 O HETATM 0 HG23 DVA A 3 30.294 24.480 11.766 1.00 0.00 H new HETATM 0 HG22 DVA A 3 31.160 25.562 12.882 1.00 0.00 H new HETATM 0 HG21 DVA A 3 29.862 26.205 11.848 1.00 0.00 H new HETATM 0 HG13 DVA A 3 31.714 26.041 8.677 1.00 0.00 H new HETATM 0 HG12 DVA A 3 30.662 24.732 9.263 1.00 0.00 H new HETATM 0 HG11 DVA A 3 30.161 26.429 9.454 1.00 0.00 H new HETATM 0 HB DVA A 3 32.101 26.792 11.015 1.00 0.00 H new HETATM 0 HA DVA A 3 33.227 25.001 11.843 1.00 0.00 H new HETATM 41 N DPR A 4 34.719 26.404 10.089 1.00 0.00 N HETATM 42 CA DPR A 4 35.777 26.856 9.216 1.00 0.00 C HETATM 43 CB DPR A 4 36.278 28.185 9.763 1.00 0.00 C HETATM 44 CG DPR A 4 35.951 28.120 11.245 1.00 0.00 C HETATM 45 CD DPR A 4 34.663 27.296 11.232 1.00 0.00 C HETATM 46 C DPR A 4 35.359 26.934 7.754 1.00 0.00 C HETATM 47 O DPR A 4 34.259 27.392 7.460 1.00 0.00 O HETATM 0 HG3 DPR A 4 36.742 27.638 11.820 1.00 0.00 H new HETATM 0 HG2 DPR A 4 35.802 29.110 11.677 1.00 0.00 H new HETATM 0 HD3 DPR A 4 33.793 27.949 11.165 1.00 0.00 H new HETATM 0 HD2 DPR A 4 34.564 26.727 12.156 1.00 0.00 H new HETATM 0 HB3 DPR A 4 37.348 28.307 9.596 1.00 0.00 H new HETATM 0 HB2 DPR A 4 35.781 29.027 9.281 1.00 0.00 H new HETATM 0 HA DPR A 4 36.586 26.126 9.212 1.00 0.00 H new ATOM 55 N ASP A 5 36.262 26.419 6.908 1.00 0.00 N ATOM 56 CA ASP A 5 36.115 26.127 5.493 1.00 0.00 C ATOM 57 C ASP A 5 35.360 27.146 4.650 1.00 0.00 C ATOM 58 O ASP A 5 35.319 28.347 4.927 1.00 0.00 O ATOM 59 CB ASP A 5 35.604 24.698 5.331 1.00 0.00 C ATOM 60 CG ASP A 5 36.420 23.934 4.297 1.00 0.00 C ATOM 61 OD1 ASP A 5 37.374 23.216 4.659 1.00 0.00 O ATOM 62 OD2 ASP A 5 35.974 23.968 3.128 1.00 0.00 O ATOM 0 H ASP A 5 37.197 26.177 7.237 1.00 0.00 H new ATOM 0 HA ASP A 5 37.112 26.217 5.063 1.00 0.00 H new ATOM 0 HB2 ASP A 5 35.652 24.181 6.290 1.00 0.00 H new ATOM 0 HB3 ASP A 5 34.556 24.716 5.030 1.00 0.00 H new ATOM 67 N VAL A 6 34.878 26.700 3.495 1.00 0.00 N ATOM 68 CA VAL A 6 34.135 27.356 2.432 1.00 0.00 C ATOM 69 C VAL A 6 33.168 26.455 1.677 1.00 0.00 C ATOM 70 O VAL A 6 32.095 26.868 1.255 1.00 0.00 O ATOM 71 CB VAL A 6 34.875 28.220 1.412 1.00 0.00 C ATOM 72 CG1 VAL A 6 35.409 29.519 2.009 1.00 0.00 C ATOM 73 CG2 VAL A 6 36.048 27.455 0.817 1.00 0.00 C ATOM 0 H VAL A 6 35.025 25.720 3.251 1.00 0.00 H new ATOM 0 HA VAL A 6 33.603 28.062 3.070 1.00 0.00 H new ATOM 0 HB VAL A 6 34.143 28.470 0.644 1.00 0.00 H new ATOM 0 HG11 VAL A 6 35.925 30.090 1.236 1.00 0.00 H new ATOM 0 HG12 VAL A 6 34.579 30.107 2.402 1.00 0.00 H new ATOM 0 HG13 VAL A 6 36.105 29.290 2.816 1.00 0.00 H new ATOM 0 HG21 VAL A 6 36.564 28.085 0.093 1.00 0.00 H new ATOM 0 HG22 VAL A 6 36.740 27.174 1.611 1.00 0.00 H new ATOM 0 HG23 VAL A 6 35.682 26.556 0.320 1.00 0.00 H new ATOM 83 N TYR A 7 33.395 25.140 1.608 1.00 0.00 N ATOM 84 CA TYR A 7 32.416 24.147 1.223 1.00 0.00 C ATOM 85 C TYR A 7 32.086 23.121 2.295 1.00 0.00 C ATOM 86 O TYR A 7 32.814 22.834 3.239 1.00 0.00 O ATOM 87 CB TYR A 7 32.854 23.458 -0.072 1.00 0.00 C ATOM 88 CG TYR A 7 33.330 24.318 -1.212 1.00 0.00 C ATOM 89 CD1 TYR A 7 32.377 24.723 -2.156 1.00 0.00 C ATOM 90 CD2 TYR A 7 34.687 24.628 -1.370 1.00 0.00 C ATOM 91 CE1 TYR A 7 32.856 25.390 -3.296 1.00 0.00 C ATOM 92 CE2 TYR A 7 35.115 25.443 -2.431 1.00 0.00 C ATOM 93 CZ TYR A 7 34.199 25.792 -3.444 1.00 0.00 C ATOM 94 OH TYR A 7 34.598 26.587 -4.476 1.00 0.00 O ATOM 0 H TYR A 7 34.304 24.733 1.829 1.00 0.00 H new ATOM 0 HA TYR A 7 31.486 24.694 1.067 1.00 0.00 H new ATOM 0 HB2 TYR A 7 33.655 22.762 0.176 1.00 0.00 H new ATOM 0 HB3 TYR A 7 32.015 22.863 -0.432 1.00 0.00 H new ATOM 0 HD1 TYR A 7 31.324 24.531 -2.014 1.00 0.00 H new ATOM 0 HD2 TYR A 7 35.410 24.237 -0.670 1.00 0.00 H new ATOM 0 HE1 TYR A 7 32.163 25.605 -4.096 1.00 0.00 H new ATOM 0 HE2 TYR A 7 36.134 25.798 -2.470 1.00 0.00 H new ATOM 0 HH TYR A 7 35.561 26.756 -4.406 1.00 0.00 H new ATOM 104 N CYS A 8 31.030 22.341 2.040 1.00 0.00 N ATOM 105 CA CYS A 8 30.683 21.046 2.579 1.00 0.00 C ATOM 106 C CYS A 8 29.925 20.185 1.577 1.00 0.00 C ATOM 107 O CYS A 8 29.090 20.794 0.911 1.00 0.00 O ATOM 108 CB CYS A 8 29.776 21.325 3.773 1.00 0.00 C ATOM 109 SG CYS A 8 28.943 19.848 4.409 1.00 0.00 S ATOM 0 H CYS A 8 30.324 22.650 1.372 1.00 0.00 H new ATOM 0 HA CYS A 8 31.589 20.500 2.843 1.00 0.00 H new ATOM 0 HB2 CYS A 8 30.368 21.771 4.572 1.00 0.00 H new ATOM 0 HB3 CYS A 8 29.025 22.060 3.484 1.00 0.00 H new HETATM 114 N DPR A 9 30.230 18.912 1.303 1.00 0.00 N HETATM 115 CA DPR A 9 29.374 18.058 0.503 1.00 0.00 C HETATM 116 CB DPR A 9 29.988 16.661 0.563 1.00 0.00 C HETATM 117 CG DPR A 9 30.508 16.682 1.995 1.00 0.00 C HETATM 118 CD DPR A 9 31.122 18.069 2.062 1.00 0.00 C HETATM 119 C DPR A 9 29.127 18.578 -0.907 1.00 0.00 C HETATM 120 O DPR A 9 28.004 18.421 -1.371 1.00 0.00 O HETATM 0 HG3 DPR A 9 29.710 16.549 2.725 1.00 0.00 H new HETATM 0 HG2 DPR A 9 31.242 15.897 2.178 1.00 0.00 H new HETATM 0 HD3 DPR A 9 32.127 18.076 1.639 1.00 0.00 H new HETATM 0 HD2 DPR A 9 31.208 18.413 3.093 1.00 0.00 H new HETATM 0 HB3 DPR A 9 29.255 15.873 0.394 1.00 0.00 H new HETATM 0 HB2 DPR A 9 30.782 16.520 -0.170 1.00 0.00 H new HETATM 0 HA DPR A 9 28.363 18.039 0.911 1.00 0.00 H new HETATM 128 N DSG A 10 30.100 19.284 -1.496 1.00 0.00 N HETATM 129 CA DSG A 10 29.927 19.920 -2.783 1.00 0.00 C HETATM 130 C DSG A 10 29.380 21.334 -2.770 1.00 0.00 C HETATM 131 O DSG A 10 29.381 21.916 -3.849 1.00 0.00 O HETATM 132 CB DSG A 10 31.234 19.802 -3.576 1.00 0.00 C HETATM 133 CG DSG A 10 32.557 20.350 -3.085 1.00 0.00 C HETATM 134 OD1 DSG A 10 32.746 20.526 -1.882 1.00 0.00 O HETATM 135 ND2 DSG A 10 33.569 20.580 -3.917 1.00 0.00 N HETATM 0 HD22 DSG A 10 34.450 20.950 -3.559 1.00 0.00 H new HETATM 0 HD21 DSG A 10 33.464 20.387 -4.913 1.00 0.00 H new HETATM 0 HB3 DSG A 10 31.389 18.738 -3.757 1.00 0.00 H new HETATM 0 HB2 DSG A 10 31.049 20.266 -4.545 1.00 0.00 H new HETATM 0 HA DSG A 10 29.126 19.375 -3.283 1.00 0.00 H new ATOM 142 N LYS A 11 28.804 21.923 -1.722 1.00 0.00 N ATOM 143 CA LYS A 11 28.093 23.188 -1.698 1.00 0.00 C ATOM 144 C LYS A 11 28.673 24.091 -0.620 1.00 0.00 C ATOM 145 O LYS A 11 29.391 23.685 0.286 1.00 0.00 O ATOM 146 CB LYS A 11 26.633 22.857 -1.392 1.00 0.00 C ATOM 147 CG LYS A 11 25.684 23.015 -2.580 1.00 0.00 C ATOM 148 CD LYS A 11 26.010 22.246 -3.853 1.00 0.00 C ATOM 149 CE LYS A 11 26.531 23.189 -4.941 1.00 0.00 C ATOM 150 NZ LYS A 11 26.837 22.549 -6.224 1.00 0.00 N ATOM 0 H LYS A 11 28.828 21.489 -0.799 1.00 0.00 H new ATOM 0 HA LYS A 11 28.183 23.715 -2.648 1.00 0.00 H new ATOM 0 HB2 LYS A 11 26.575 21.830 -1.031 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.290 23.500 -0.581 1.00 0.00 H new ATOM 0 HG2 LYS A 11 24.687 22.718 -2.255 1.00 0.00 H new ATOM 0 HG3 LYS A 11 25.635 24.074 -2.831 1.00 0.00 H new ATOM 0 HD2 LYS A 11 26.757 21.482 -3.640 1.00 0.00 H new ATOM 0 HD3 LYS A 11 25.119 21.730 -4.209 1.00 0.00 H new ATOM 0 HE2 LYS A 11 25.789 23.969 -5.110 1.00 0.00 H new ATOM 0 HE3 LYS A 11 27.432 23.680 -4.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 27.182 23.264 -6.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 27.569 21.824 -6.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 25.977 22.104 -6.604 1.00 0.00 H new ATOM 164 N TYR A 12 28.540 25.417 -0.768 1.00 0.00 N ATOM 165 CA TYR A 12 29.137 26.457 0.041 1.00 0.00 C ATOM 166 C TYR A 12 28.789 26.369 1.521 1.00 0.00 C ATOM 167 O TYR A 12 27.602 26.203 1.783 1.00 0.00 O ATOM 168 CB TYR A 12 28.751 27.833 -0.498 1.00 0.00 C ATOM 169 CG TYR A 12 29.923 28.749 -0.750 1.00 0.00 C ATOM 170 CD1 TYR A 12 30.778 28.462 -1.820 1.00 0.00 C ATOM 171 CD2 TYR A 12 30.196 29.823 0.115 1.00 0.00 C ATOM 172 CE1 TYR A 12 31.948 29.222 -1.954 1.00 0.00 C ATOM 173 CE2 TYR A 12 31.314 30.639 -0.085 1.00 0.00 C ATOM 174 CZ TYR A 12 32.234 30.297 -1.091 1.00 0.00 C ATOM 175 OH TYR A 12 33.431 30.916 -1.309 1.00 0.00 O ATOM 0 H TYR A 12 27.966 25.806 -1.516 1.00 0.00 H new ATOM 0 HA TYR A 12 30.214 26.307 -0.031 1.00 0.00 H new ATOM 0 HB2 TYR A 12 28.198 27.704 -1.428 1.00 0.00 H new ATOM 0 HB3 TYR A 12 28.075 28.312 0.211 1.00 0.00 H new ATOM 0 HD1 TYR A 12 30.543 27.677 -2.523 1.00 0.00 H new ATOM 0 HD2 TYR A 12 29.534 30.021 0.945 1.00 0.00 H new ATOM 0 HE1 TYR A 12 32.648 28.977 -2.739 1.00 0.00 H new ATOM 0 HE2 TYR A 12 31.468 31.518 0.524 1.00 0.00 H new ATOM 0 HH TYR A 12 33.543 31.647 -0.666 1.00 0.00 H new HETATM 185 N DVA A 13 29.730 26.569 2.446 1.00 0.00 N HETATM 186 CA DVA A 13 29.359 26.691 3.847 1.00 0.00 C HETATM 187 CB DVA A 13 30.336 27.421 4.756 1.00 0.00 C HETATM 188 CG1 DVA A 13 31.534 26.528 5.060 1.00 0.00 C HETATM 189 CG2 DVA A 13 30.731 28.742 4.077 1.00 0.00 C HETATM 190 C DVA A 13 29.027 25.308 4.389 1.00 0.00 C HETATM 191 O DVA A 13 29.487 24.276 3.903 1.00 0.00 O HETATM 0 HG23 DVA A 13 31.201 28.531 3.116 1.00 0.00 H new HETATM 0 HG22 DVA A 13 29.841 29.351 3.920 1.00 0.00 H new HETATM 0 HG21 DVA A 13 31.432 29.282 4.713 1.00 0.00 H new HETATM 0 HG13 DVA A 13 31.194 25.619 5.557 1.00 0.00 H new HETATM 0 HG12 DVA A 13 32.038 26.266 4.130 1.00 0.00 H new HETATM 0 HG11 DVA A 13 32.228 27.059 5.711 1.00 0.00 H new HETATM 0 HB DVA A 13 29.878 27.657 5.717 1.00 0.00 H new HETATM 0 HA DVA A 13 28.489 27.348 3.859 1.00 0.00 H new HETATM 0 H DVA A 13 30.610 26.964 2.115 1.00 0.00 H new HETATM 201 N DPR A 14 28.189 25.153 5.408 1.00 0.00 N HETATM 202 CA DPR A 14 27.923 23.885 6.068 1.00 0.00 C HETATM 203 CB DPR A 14 26.635 24.025 6.862 1.00 0.00 C HETATM 204 CG DPR A 14 26.447 25.536 6.924 1.00 0.00 C HETATM 205 CD DPR A 14 27.621 26.208 6.224 1.00 0.00 C HETATM 206 C DPR A 14 29.055 23.140 6.763 1.00 0.00 C HETATM 207 O DPR A 14 30.132 23.668 7.010 1.00 0.00 O HETATM 0 HG3 DPR A 14 25.510 25.819 6.445 1.00 0.00 H new HETATM 0 HG2 DPR A 14 26.387 25.866 7.961 1.00 0.00 H new HETATM 0 HD3 DPR A 14 28.346 26.593 6.941 1.00 0.00 H new HETATM 0 HD2 DPR A 14 27.294 27.052 5.616 1.00 0.00 H new HETATM 0 HB3 DPR A 14 25.798 23.532 6.367 1.00 0.00 H new HETATM 0 HB2 DPR A 14 26.721 23.586 7.856 1.00 0.00 H new HETATM 0 HA DPR A 14 27.803 23.158 5.265 1.00 0.00 H new TER 215 DPR A 14