USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 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+ -159:sc= -0.0622 (180deg=-0.508) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DCY A 1 28.648 22.087 7.014 1.00 0.00 N HETATM 2 CA DCY A 1 29.747 21.268 7.484 1.00 0.00 C HETATM 3 C DCY A 1 29.739 21.117 8.997 1.00 0.00 C HETATM 4 O DCY A 1 28.797 20.681 9.652 1.00 0.00 O HETATM 5 CB DCY A 1 29.689 19.905 6.802 1.00 0.00 C HETATM 6 SG DCY A 1 31.239 19.006 6.526 1.00 0.00 S HETATM 0 HB3 DCY A 1 29.037 19.265 7.396 1.00 0.00 H new HETATM 0 HB2 DCY A 1 29.208 20.040 5.833 1.00 0.00 H new HETATM 0 HA DCY A 1 30.681 21.766 7.224 1.00 0.00 H new ATOM 11 N ASN A 2 30.883 21.543 9.549 1.00 0.00 N ATOM 12 CA ASN A 2 31.159 21.775 10.952 1.00 0.00 C ATOM 13 C ASN A 2 31.606 23.203 11.261 1.00 0.00 C ATOM 14 O ASN A 2 32.279 23.332 12.276 1.00 0.00 O ATOM 15 CB ASN A 2 32.104 20.729 11.529 1.00 0.00 C ATOM 16 CG ASN A 2 31.748 19.269 11.256 1.00 0.00 C ATOM 17 OD1 ASN A 2 30.920 18.693 11.948 1.00 0.00 O ATOM 18 ND2 ASN A 2 32.208 18.639 10.174 1.00 0.00 N ATOM 0 H ASN A 2 31.697 21.747 8.970 1.00 0.00 H new ATOM 0 HA ASN A 2 30.204 21.659 11.464 1.00 0.00 H new ATOM 0 HB2 ASN A 2 33.103 20.917 11.135 1.00 0.00 H new ATOM 0 HB3 ASN A 2 32.155 20.872 12.608 1.00 0.00 H new ATOM 0 HD21 ASN A 2 31.869 17.705 9.945 1.00 0.00 H new ATOM 0 HD22 ASN A 2 32.899 19.091 9.576 1.00 0.00 H new HETATM 25 N DVA A 3 31.442 24.228 10.428 1.00 0.00 N HETATM 26 CA DVA A 3 32.026 25.551 10.570 1.00 0.00 C HETATM 27 CB DVA A 3 30.959 26.542 11.016 1.00 0.00 C HETATM 28 CG1 DVA A 3 29.700 26.637 10.154 1.00 0.00 C HETATM 29 CG2 DVA A 3 30.490 26.161 12.423 1.00 0.00 C HETATM 30 C DVA A 3 32.752 25.822 9.258 1.00 0.00 C HETATM 31 O DVA A 3 32.191 26.461 8.364 1.00 0.00 O HETATM 0 HG23 DVA A 3 30.075 25.153 12.408 1.00 0.00 H new HETATM 0 HG22 DVA A 3 31.336 26.195 13.110 1.00 0.00 H new HETATM 0 HG21 DVA A 3 29.725 26.863 12.754 1.00 0.00 H new HETATM 0 HG13 DVA A 3 29.974 26.936 9.142 1.00 0.00 H new HETATM 0 HG12 DVA A 3 29.205 25.666 10.124 1.00 0.00 H new HETATM 0 HG11 DVA A 3 29.022 27.377 10.580 1.00 0.00 H new HETATM 0 HB DVA A 3 31.455 27.510 10.944 1.00 0.00 H new HETATM 0 HA DVA A 3 32.770 25.648 11.361 1.00 0.00 H new HETATM 41 N DPR A 4 33.986 25.346 9.075 1.00 0.00 N HETATM 42 CA DPR A 4 34.737 25.443 7.845 1.00 0.00 C HETATM 43 CB DPR A 4 36.101 24.867 8.205 1.00 0.00 C HETATM 44 CG DPR A 4 35.905 23.905 9.377 1.00 0.00 C HETATM 45 CD DPR A 4 34.743 24.616 10.069 1.00 0.00 C HETATM 46 C DPR A 4 34.947 26.865 7.346 1.00 0.00 C HETATM 47 O DPR A 4 34.878 27.845 8.077 1.00 0.00 O HETATM 0 HG3 DPR A 4 35.651 22.895 9.056 1.00 0.00 H new HETATM 0 HG2 DPR A 4 36.789 23.825 10.010 1.00 0.00 H new HETATM 0 HD3 DPR A 4 35.118 25.297 10.833 1.00 0.00 H new HETATM 0 HD2 DPR A 4 34.104 23.892 10.574 1.00 0.00 H new HETATM 0 HB3 DPR A 4 36.534 24.346 7.351 1.00 0.00 H new HETATM 0 HB2 DPR A 4 36.793 25.664 8.476 1.00 0.00 H new HETATM 0 HA DPR A 4 34.199 24.930 7.048 1.00 0.00 H new ATOM 55 N ASP A 5 35.302 26.943 6.052 1.00 0.00 N ATOM 56 CA ASP A 5 35.723 28.131 5.340 1.00 0.00 C ATOM 57 C ASP A 5 34.769 28.451 4.193 1.00 0.00 C ATOM 58 O ASP A 5 34.191 29.536 4.200 1.00 0.00 O ATOM 59 CB ASP A 5 37.157 28.042 4.828 1.00 0.00 C ATOM 60 CG ASP A 5 38.154 27.839 5.966 1.00 0.00 C ATOM 61 OD1 ASP A 5 38.694 26.723 6.111 1.00 0.00 O ATOM 62 OD2 ASP A 5 38.404 28.818 6.697 1.00 0.00 O ATOM 0 H ASP A 5 35.297 26.119 5.451 1.00 0.00 H new ATOM 0 HA ASP A 5 35.694 28.945 6.064 1.00 0.00 H new ATOM 0 HB2 ASP A 5 37.240 27.217 4.121 1.00 0.00 H new ATOM 0 HB3 ASP A 5 37.406 28.954 4.285 1.00 0.00 H new ATOM 67 N VAL A 6 34.624 27.539 3.229 1.00 0.00 N ATOM 68 CA VAL A 6 33.961 27.884 1.987 1.00 0.00 C ATOM 69 C VAL A 6 33.021 26.799 1.494 1.00 0.00 C ATOM 70 O VAL A 6 31.913 27.198 1.153 1.00 0.00 O ATOM 71 CB VAL A 6 34.901 28.290 0.859 1.00 0.00 C ATOM 72 CG1 VAL A 6 35.640 29.589 1.163 1.00 0.00 C ATOM 73 CG2 VAL A 6 36.000 27.244 0.688 1.00 0.00 C ATOM 0 H VAL A 6 34.953 26.575 3.289 1.00 0.00 H new ATOM 0 HA VAL A 6 33.377 28.765 2.254 1.00 0.00 H new ATOM 0 HB VAL A 6 34.273 28.397 -0.026 1.00 0.00 H new ATOM 0 HG11 VAL A 6 36.298 29.837 0.330 1.00 0.00 H new ATOM 0 HG12 VAL A 6 34.918 30.393 1.307 1.00 0.00 H new ATOM 0 HG13 VAL A 6 36.233 29.467 2.069 1.00 0.00 H new ATOM 0 HG21 VAL A 6 36.666 27.545 -0.121 1.00 0.00 H new ATOM 0 HG22 VAL A 6 36.569 27.159 1.614 1.00 0.00 H new ATOM 0 HG23 VAL A 6 35.551 26.280 0.449 1.00 0.00 H new ATOM 83 N TYR A 7 33.432 25.531 1.559 1.00 0.00 N ATOM 84 CA TYR A 7 32.487 24.451 1.398 1.00 0.00 C ATOM 85 C TYR A 7 32.829 23.198 2.195 1.00 0.00 C ATOM 86 O TYR A 7 34.003 22.957 2.484 1.00 0.00 O ATOM 87 CB TYR A 7 32.402 24.171 -0.104 1.00 0.00 C ATOM 88 CG TYR A 7 33.657 24.235 -0.928 1.00 0.00 C ATOM 89 CD1 TYR A 7 34.054 25.348 -1.682 1.00 0.00 C ATOM 90 CD2 TYR A 7 34.545 23.151 -0.869 1.00 0.00 C ATOM 91 CE1 TYR A 7 35.099 25.302 -2.610 1.00 0.00 C ATOM 92 CE2 TYR A 7 35.682 23.176 -1.682 1.00 0.00 C ATOM 93 CZ TYR A 7 35.963 24.195 -2.609 1.00 0.00 C ATOM 94 OH TYR A 7 37.001 24.151 -3.507 1.00 0.00 O ATOM 0 H TYR A 7 34.397 25.241 1.719 1.00 0.00 H new ATOM 0 HA TYR A 7 31.522 24.753 1.805 1.00 0.00 H new ATOM 0 HB2 TYR A 7 31.976 23.176 -0.230 1.00 0.00 H new ATOM 0 HB3 TYR A 7 31.691 24.878 -0.531 1.00 0.00 H new ATOM 0 HD1 TYR A 7 33.530 26.282 -1.540 1.00 0.00 H new ATOM 0 HD2 TYR A 7 34.355 22.316 -0.211 1.00 0.00 H new ATOM 0 HE1 TYR A 7 35.240 26.106 -3.317 1.00 0.00 H new ATOM 0 HE2 TYR A 7 36.387 22.363 -1.593 1.00 0.00 H new ATOM 0 HH TYR A 7 37.509 23.322 -3.380 1.00 0.00 H new ATOM 104 N CYS A 8 31.855 22.317 2.389 1.00 0.00 N ATOM 105 CA CYS A 8 31.953 20.878 2.560 1.00 0.00 C ATOM 106 C CYS A 8 30.928 20.178 1.671 1.00 0.00 C ATOM 107 O CYS A 8 29.775 20.610 1.671 1.00 0.00 O ATOM 108 CB CYS A 8 31.751 20.644 4.056 1.00 0.00 C ATOM 109 SG CYS A 8 31.359 18.938 4.497 1.00 0.00 S ATOM 0 H CYS A 8 30.884 22.626 2.434 1.00 0.00 H new ATOM 0 HA CYS A 8 32.912 20.461 2.253 1.00 0.00 H new ATOM 0 HB2 CYS A 8 32.656 20.944 4.584 1.00 0.00 H new ATOM 0 HB3 CYS A 8 30.947 21.291 4.407 1.00 0.00 H new HETATM 114 N DPR A 9 31.304 19.088 0.995 1.00 0.00 N HETATM 115 CA DPR A 9 30.306 18.217 0.394 1.00 0.00 C HETATM 116 CB DPR A 9 31.119 16.989 0.020 1.00 0.00 C HETATM 117 CG DPR A 9 32.338 16.999 0.948 1.00 0.00 C HETATM 118 CD DPR A 9 32.620 18.494 1.022 1.00 0.00 C HETATM 119 C DPR A 9 29.574 18.770 -0.820 1.00 0.00 C HETATM 120 O DPR A 9 28.451 18.333 -1.073 1.00 0.00 O HETATM 0 HG3 DPR A 9 32.118 16.570 1.926 1.00 0.00 H new HETATM 0 HG2 DPR A 9 33.177 16.439 0.536 1.00 0.00 H new HETATM 0 HD3 DPR A 9 33.229 18.829 0.182 1.00 0.00 H new HETATM 0 HD2 DPR A 9 33.160 18.756 1.932 1.00 0.00 H new HETATM 0 HB3 DPR A 9 30.535 16.078 0.151 1.00 0.00 H new HETATM 0 HB2 DPR A 9 31.423 17.025 -1.026 1.00 0.00 H new HETATM 0 HA DPR A 9 29.487 18.046 1.092 1.00 0.00 H new HETATM 128 N DSG A 10 30.157 19.657 -1.625 1.00 0.00 N HETATM 129 CA DSG A 10 29.555 20.200 -2.828 1.00 0.00 C HETATM 130 C DSG A 10 28.724 21.435 -2.514 1.00 0.00 C HETATM 131 O DSG A 10 28.137 22.016 -3.418 1.00 0.00 O HETATM 132 CB DSG A 10 30.759 20.504 -3.716 1.00 0.00 C HETATM 133 CG DSG A 10 31.842 21.388 -3.131 1.00 0.00 C HETATM 134 OD1 DSG A 10 32.544 20.882 -2.255 1.00 0.00 O HETATM 135 ND2 DSG A 10 31.848 22.675 -3.482 1.00 0.00 N HETATM 0 HD22 DSG A 10 32.561 23.302 -3.109 1.00 0.00 H new HETATM 0 HD21 DSG A 10 31.140 23.032 -4.123 1.00 0.00 H new HETATM 0 HB3 DSG A 10 31.215 19.557 -4.004 1.00 0.00 H new HETATM 0 HB2 DSG A 10 30.395 20.974 -4.630 1.00 0.00 H new HETATM 0 HA DSG A 10 28.854 19.521 -3.312 1.00 0.00 H new ATOM 142 N LYS A 11 28.485 21.849 -1.267 1.00 0.00 N ATOM 143 CA LYS A 11 27.786 23.054 -0.890 1.00 0.00 C ATOM 144 C LYS A 11 28.587 23.971 0.017 1.00 0.00 C ATOM 145 O LYS A 11 29.472 23.564 0.764 1.00 0.00 O ATOM 146 CB LYS A 11 26.465 22.676 -0.226 1.00 0.00 C ATOM 147 CG LYS A 11 26.500 22.383 1.277 1.00 0.00 C ATOM 148 CD LYS A 11 25.178 22.095 1.980 1.00 0.00 C ATOM 149 CE LYS A 11 25.367 21.619 3.420 1.00 0.00 C ATOM 150 NZ LYS A 11 25.938 20.265 3.363 1.00 0.00 N ATOM 0 H LYS A 11 28.797 21.313 -0.457 1.00 0.00 H new ATOM 0 HA LYS A 11 27.613 23.621 -1.804 1.00 0.00 H new ATOM 0 HB2 LYS A 11 25.756 23.486 -0.397 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.071 21.796 -0.733 1.00 0.00 H new ATOM 0 HG2 LYS A 11 27.156 21.527 1.435 1.00 0.00 H new ATOM 0 HG3 LYS A 11 26.963 23.236 1.773 1.00 0.00 H new ATOM 0 HD2 LYS A 11 24.566 22.997 1.977 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.631 21.337 1.420 1.00 0.00 H new ATOM 0 HE2 LYS A 11 26.030 22.293 3.963 1.00 0.00 H new ATOM 0 HE3 LYS A 11 24.415 21.612 3.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 25.756 19.774 4.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 25.498 19.735 2.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 26.964 20.327 3.204 1.00 0.00 H new ATOM 164 N TYR A 12 28.244 25.253 -0.079 1.00 0.00 N ATOM 165 CA TYR A 12 28.974 26.314 0.588 1.00 0.00 C ATOM 166 C TYR A 12 28.576 26.368 2.058 1.00 0.00 C ATOM 167 O TYR A 12 27.391 26.438 2.393 1.00 0.00 O ATOM 168 CB TYR A 12 28.656 27.690 0.011 1.00 0.00 C ATOM 169 CG TYR A 12 29.612 28.242 -1.014 1.00 0.00 C ATOM 170 CD1 TYR A 12 30.012 27.429 -2.081 1.00 0.00 C ATOM 171 CD2 TYR A 12 30.187 29.500 -0.786 1.00 0.00 C ATOM 172 CE1 TYR A 12 31.109 27.853 -2.836 1.00 0.00 C ATOM 173 CE2 TYR A 12 31.253 29.915 -1.589 1.00 0.00 C ATOM 174 CZ TYR A 12 31.727 29.106 -2.645 1.00 0.00 C ATOM 175 OH TYR A 12 32.705 29.524 -3.497 1.00 0.00 O ATOM 0 H TYR A 12 27.448 25.581 -0.625 1.00 0.00 H new ATOM 0 HA TYR A 12 30.032 26.090 0.450 1.00 0.00 H new ATOM 0 HB2 TYR A 12 27.665 27.647 -0.440 1.00 0.00 H new ATOM 0 HB3 TYR A 12 28.600 28.399 0.837 1.00 0.00 H new ATOM 0 HD1 TYR A 12 29.493 26.510 -2.312 1.00 0.00 H new ATOM 0 HD2 TYR A 12 29.812 30.140 -0.001 1.00 0.00 H new ATOM 0 HE1 TYR A 12 31.500 27.194 -3.597 1.00 0.00 H new ATOM 0 HE2 TYR A 12 31.722 30.869 -1.399 1.00 0.00 H new ATOM 0 HH TYR A 12 33.022 30.410 -3.222 1.00 0.00 H new HETATM 185 N DVA A 13 29.573 26.403 2.945 1.00 0.00 N HETATM 186 CA DVA A 13 29.351 26.666 4.349 1.00 0.00 C HETATM 187 CB DVA A 13 30.556 27.361 4.971 1.00 0.00 C HETATM 188 CG1 DVA A 13 31.801 26.484 4.999 1.00 0.00 C HETATM 189 CG2 DVA A 13 30.831 28.720 4.325 1.00 0.00 C HETATM 190 C DVA A 13 28.893 25.406 5.063 1.00 0.00 C HETATM 191 O DVA A 13 29.259 24.313 4.632 1.00 0.00 O HETATM 0 HG23 DVA A 13 31.028 28.584 3.262 1.00 0.00 H new HETATM 0 HG22 DVA A 13 29.963 29.366 4.453 1.00 0.00 H new HETATM 0 HG21 DVA A 13 31.698 29.180 4.799 1.00 0.00 H new HETATM 0 HG13 DVA A 13 31.600 25.586 5.583 1.00 0.00 H new HETATM 0 HG12 DVA A 13 32.071 26.203 3.981 1.00 0.00 H new HETATM 0 HG11 DVA A 13 32.624 27.035 5.453 1.00 0.00 H new HETATM 0 HB DVA A 13 30.291 27.545 6.012 1.00 0.00 H new HETATM 0 HA DVA A 13 28.531 27.374 4.468 1.00 0.00 H new HETATM 0 H DVA A 13 30.451 26.680 2.507 1.00 0.00 H new HETATM 201 N DPR A 14 28.053 25.442 6.094 1.00 0.00 N HETATM 202 CA DPR A 14 27.594 24.290 6.842 1.00 0.00 C HETATM 203 CB DPR A 14 26.781 24.853 7.998 1.00 0.00 C HETATM 204 CG DPR A 14 26.291 26.178 7.431 1.00 0.00 C HETATM 205 CD DPR A 14 27.519 26.674 6.661 1.00 0.00 C HETATM 206 C DPR A 14 28.747 23.393 7.274 1.00 0.00 C HETATM 207 O DPR A 14 29.718 23.842 7.879 1.00 0.00 O HETATM 0 HG3 DPR A 14 25.427 26.047 6.779 1.00 0.00 H new HETATM 0 HG2 DPR A 14 25.995 26.873 8.217 1.00 0.00 H new HETATM 0 HD3 DPR A 14 28.239 27.164 7.317 1.00 0.00 H new HETATM 0 HD2 DPR A 14 27.250 27.394 5.888 1.00 0.00 H new HETATM 0 HB3 DPR A 14 25.955 24.197 8.272 1.00 0.00 H new HETATM 0 HB2 DPR A 14 27.388 24.992 8.893 1.00 0.00 H new HETATM 0 HA DPR A 14 26.975 23.628 6.237 1.00 0.00 H new TER 215 DPR A 14