USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, 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 14 DPR H : A 14 DPR N : A 13 DVA C :(H bumps) USER MOD Single : A 2 ASN : amide:sc= -0.212 X(o=-0.21,f=-0.24) 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 28.967 21.472 6.971 1.00 0.00 N HETATM 2 CA DCY A 1 30.045 20.841 7.709 1.00 0.00 C HETATM 3 C DCY A 1 30.106 21.129 9.198 1.00 0.00 C HETATM 4 O DCY A 1 29.060 21.028 9.852 1.00 0.00 O HETATM 5 CB DCY A 1 30.051 19.328 7.474 1.00 0.00 C HETATM 6 SG DCY A 1 30.703 18.934 5.829 1.00 0.00 S HETATM 0 HB3 DCY A 1 30.657 18.839 8.237 1.00 0.00 H new HETATM 0 HB2 DCY A 1 29.039 18.936 7.572 1.00 0.00 H new HETATM 0 HA DCY A 1 30.941 21.307 7.300 1.00 0.00 H new ATOM 11 N ASN A 2 31.283 21.555 9.644 1.00 0.00 N ATOM 12 CA ASN A 2 31.508 21.799 11.060 1.00 0.00 C ATOM 13 C ASN A 2 32.032 23.203 11.330 1.00 0.00 C ATOM 14 O ASN A 2 32.701 23.428 12.334 1.00 0.00 O ATOM 15 CB ASN A 2 32.134 20.627 11.806 1.00 0.00 C ATOM 16 CG ASN A 2 31.458 19.312 11.454 1.00 0.00 C ATOM 17 OD1 ASN A 2 31.901 18.570 10.578 1.00 0.00 O ATOM 18 ND2 ASN A 2 30.349 18.951 12.106 1.00 0.00 N ATOM 0 H ASN A 2 32.090 21.737 9.048 1.00 0.00 H new ATOM 0 HA ASN A 2 30.538 21.823 11.556 1.00 0.00 H new ATOM 0 HB2 ASN A 2 33.195 20.567 11.565 1.00 0.00 H new ATOM 0 HB3 ASN A 2 32.061 20.798 12.880 1.00 0.00 H new ATOM 0 HD21 ASN A 2 29.884 18.073 11.875 1.00 0.00 H new ATOM 0 HD22 ASN A 2 29.967 19.553 12.835 1.00 0.00 H new HETATM 25 N DVA A 3 31.753 24.205 10.479 1.00 0.00 N HETATM 26 CA DVA A 3 32.359 25.522 10.565 1.00 0.00 C HETATM 27 CB DVA A 3 31.372 26.592 10.088 1.00 0.00 C HETATM 28 CG1 DVA A 3 30.941 26.332 8.640 1.00 0.00 C HETATM 29 CG2 DVA A 3 30.175 26.799 11.010 1.00 0.00 C HETATM 30 C DVA A 3 33.738 25.620 9.932 1.00 0.00 C HETATM 31 O DVA A 3 34.118 24.759 9.134 1.00 0.00 O HETATM 0 HG23 DVA A 3 29.617 25.867 11.096 1.00 0.00 H new HETATM 0 HG22 DVA A 3 30.524 27.105 11.996 1.00 0.00 H new HETATM 0 HG21 DVA A 3 29.528 27.573 10.598 1.00 0.00 H new HETATM 0 HG13 DVA A 3 31.817 26.349 7.991 1.00 0.00 H new HETATM 0 HG12 DVA A 3 30.459 25.357 8.573 1.00 0.00 H new HETATM 0 HG11 DVA A 3 30.240 27.105 8.325 1.00 0.00 H new HETATM 0 HB DVA A 3 31.916 27.536 10.125 1.00 0.00 H new HETATM 0 HA DVA A 3 32.566 25.715 11.618 1.00 0.00 H new HETATM 0 H DVA A 3 30.798 24.105 10.136 1.00 0.00 H new HETATM 41 N DPR A 4 34.529 26.675 10.126 1.00 0.00 N HETATM 42 CA DPR A 4 35.666 27.019 9.301 1.00 0.00 C HETATM 43 CB DPR A 4 36.051 28.436 9.726 1.00 0.00 C HETATM 44 CG DPR A 4 35.703 28.398 11.211 1.00 0.00 C HETATM 45 CD DPR A 4 34.379 27.638 11.203 1.00 0.00 C HETATM 46 C DPR A 4 35.441 26.991 7.797 1.00 0.00 C HETATM 47 O DPR A 4 34.359 27.297 7.318 1.00 0.00 O HETATM 0 HG3 DPR A 4 36.466 27.884 11.796 1.00 0.00 H new HETATM 0 HG2 DPR A 4 35.598 29.398 11.632 1.00 0.00 H new HETATM 0 HD3 DPR A 4 33.537 28.307 11.025 1.00 0.00 H new HETATM 0 HD2 DPR A 4 34.198 27.144 12.157 1.00 0.00 H new HETATM 0 HB3 DPR A 4 37.107 28.645 9.555 1.00 0.00 H new HETATM 0 HB2 DPR A 4 35.484 29.196 9.189 1.00 0.00 H new HETATM 0 HA DPR A 4 36.435 26.263 9.459 1.00 0.00 H new ATOM 55 N ASP A 5 36.500 26.708 7.033 1.00 0.00 N ATOM 56 CA ASP A 5 36.423 26.341 5.629 1.00 0.00 C ATOM 57 C ASP A 5 35.589 27.218 4.704 1.00 0.00 C ATOM 58 O ASP A 5 35.288 28.375 4.979 1.00 0.00 O ATOM 59 CB ASP A 5 36.037 24.865 5.589 1.00 0.00 C ATOM 60 CG ASP A 5 36.966 24.285 4.533 1.00 0.00 C ATOM 61 OD1 ASP A 5 38.188 24.110 4.732 1.00 0.00 O ATOM 62 OD2 ASP A 5 36.460 24.100 3.403 1.00 0.00 O ATOM 0 H ASP A 5 37.455 26.730 7.389 1.00 0.00 H new ATOM 0 HA ASP A 5 37.405 26.523 5.192 1.00 0.00 H new ATOM 0 HB2 ASP A 5 36.181 24.386 6.557 1.00 0.00 H new ATOM 0 HB3 ASP A 5 34.989 24.731 5.320 1.00 0.00 H new ATOM 67 N VAL A 6 35.247 26.618 3.560 1.00 0.00 N ATOM 68 CA VAL A 6 34.561 27.119 2.396 1.00 0.00 C ATOM 69 C VAL A 6 33.533 26.151 1.830 1.00 0.00 C ATOM 70 O VAL A 6 32.501 26.583 1.328 1.00 0.00 O ATOM 71 CB VAL A 6 35.594 27.382 1.306 1.00 0.00 C ATOM 72 CG1 VAL A 6 36.463 28.592 1.612 1.00 0.00 C ATOM 73 CG2 VAL A 6 36.691 26.335 1.098 1.00 0.00 C ATOM 0 H VAL A 6 35.485 25.635 3.426 1.00 0.00 H new ATOM 0 HA VAL A 6 34.031 28.019 2.706 1.00 0.00 H new ATOM 0 HB VAL A 6 34.924 27.449 0.449 1.00 0.00 H new ATOM 0 HG11 VAL A 6 37.182 28.737 0.806 1.00 0.00 H new ATOM 0 HG12 VAL A 6 35.835 29.478 1.701 1.00 0.00 H new ATOM 0 HG13 VAL A 6 36.996 28.430 2.549 1.00 0.00 H new ATOM 0 HG21 VAL A 6 37.351 26.655 0.292 1.00 0.00 H new ATOM 0 HG22 VAL A 6 37.267 26.224 2.017 1.00 0.00 H new ATOM 0 HG23 VAL A 6 36.237 25.379 0.837 1.00 0.00 H new ATOM 83 N TYR A 7 33.719 24.839 2.033 1.00 0.00 N ATOM 84 CA TYR A 7 32.984 23.842 1.284 1.00 0.00 C ATOM 85 C TYR A 7 32.567 22.638 2.122 1.00 0.00 C ATOM 86 O TYR A 7 33.332 22.180 2.972 1.00 0.00 O ATOM 87 CB TYR A 7 33.932 23.390 0.175 1.00 0.00 C ATOM 88 CG TYR A 7 34.057 24.283 -1.042 1.00 0.00 C ATOM 89 CD1 TYR A 7 32.830 24.653 -1.621 1.00 0.00 C ATOM 90 CD2 TYR A 7 35.310 24.661 -1.516 1.00 0.00 C ATOM 91 CE1 TYR A 7 32.805 25.590 -2.659 1.00 0.00 C ATOM 92 CE2 TYR A 7 35.287 25.516 -2.633 1.00 0.00 C ATOM 93 CZ TYR A 7 34.061 25.922 -3.200 1.00 0.00 C ATOM 94 OH TYR A 7 34.085 26.677 -4.332 1.00 0.00 O ATOM 0 H TYR A 7 34.376 24.456 2.713 1.00 0.00 H new ATOM 0 HA TYR A 7 32.054 24.273 0.913 1.00 0.00 H new ATOM 0 HB2 TYR A 7 34.925 23.271 0.609 1.00 0.00 H new ATOM 0 HB3 TYR A 7 33.611 22.404 -0.162 1.00 0.00 H new ATOM 0 HD1 TYR A 7 31.909 24.215 -1.265 1.00 0.00 H new ATOM 0 HD2 TYR A 7 36.230 24.324 -1.061 1.00 0.00 H new ATOM 0 HE1 TYR A 7 31.886 26.028 -3.020 1.00 0.00 H new ATOM 0 HE2 TYR A 7 36.216 25.864 -3.060 1.00 0.00 H new ATOM 0 HH TYR A 7 35.014 26.836 -4.600 1.00 0.00 H new ATOM 104 N CYS A 8 31.348 22.120 1.938 1.00 0.00 N ATOM 105 CA CYS A 8 30.849 20.835 2.385 1.00 0.00 C ATOM 106 C CYS A 8 29.884 20.251 1.370 1.00 0.00 C ATOM 107 O CYS A 8 29.053 20.976 0.842 1.00 0.00 O ATOM 108 CB CYS A 8 30.007 21.003 3.651 1.00 0.00 C ATOM 109 SG CYS A 8 29.348 19.506 4.426 1.00 0.00 S ATOM 0 H CYS A 8 30.633 22.640 1.429 1.00 0.00 H new ATOM 0 HA CYS A 8 31.722 20.201 2.540 1.00 0.00 H new ATOM 0 HB2 CYS A 8 30.614 21.525 4.391 1.00 0.00 H new ATOM 0 HB3 CYS A 8 29.167 21.655 3.411 1.00 0.00 H new HETATM 114 N DPR A 9 29.957 18.947 1.078 1.00 0.00 N HETATM 115 CA DPR A 9 29.013 18.172 0.286 1.00 0.00 C HETATM 116 CB DPR A 9 29.581 16.761 0.217 1.00 0.00 C HETATM 117 CG DPR A 9 30.513 16.575 1.422 1.00 0.00 C HETATM 118 CD DPR A 9 30.921 18.033 1.651 1.00 0.00 C HETATM 119 C DPR A 9 28.699 18.756 -1.077 1.00 0.00 C HETATM 120 O DPR A 9 27.580 18.588 -1.558 1.00 0.00 O HETATM 0 HG3 DPR A 9 30.004 16.142 2.283 1.00 0.00 H new HETATM 0 HG2 DPR A 9 31.364 15.932 1.198 1.00 0.00 H new HETATM 0 HD3 DPR A 9 31.901 18.212 1.209 1.00 0.00 H new HETATM 0 HD2 DPR A 9 31.014 18.223 2.720 1.00 0.00 H new HETATM 0 HB3 DPR A 9 28.778 16.024 0.237 1.00 0.00 H new HETATM 0 HB2 DPR A 9 30.126 16.613 -0.715 1.00 0.00 H new HETATM 0 HA DPR A 9 28.035 18.183 0.767 1.00 0.00 H new HETATM 128 N DSG A 10 29.673 19.429 -1.691 1.00 0.00 N HETATM 129 CA DSG A 10 29.586 20.064 -2.990 1.00 0.00 C HETATM 130 C DSG A 10 28.968 21.447 -3.077 1.00 0.00 C HETATM 131 O DSG A 10 28.779 21.933 -4.188 1.00 0.00 O HETATM 132 CB DSG A 10 30.990 20.063 -3.585 1.00 0.00 C HETATM 133 CG DSG A 10 31.956 20.913 -2.758 1.00 0.00 C HETATM 134 OD1 DSG A 10 32.209 20.608 -1.600 1.00 0.00 O HETATM 135 ND2 DSG A 10 32.478 21.979 -3.367 1.00 0.00 N HETATM 0 HD22 DSG A 10 33.129 22.584 -2.867 1.00 0.00 H new HETATM 0 HD21 DSG A 10 32.226 22.189 -4.333 1.00 0.00 H new HETATM 0 HB3 DSG A 10 31.361 19.040 -3.640 1.00 0.00 H new HETATM 0 HB2 DSG A 10 30.953 20.444 -4.606 1.00 0.00 H new HETATM 0 HA DSG A 10 28.866 19.471 -3.554 1.00 0.00 H new ATOM 142 N LYS A 11 28.739 22.115 -1.937 1.00 0.00 N ATOM 143 CA LYS A 11 28.176 23.421 -1.696 1.00 0.00 C ATOM 144 C LYS A 11 28.905 24.309 -0.703 1.00 0.00 C ATOM 145 O LYS A 11 29.816 23.848 -0.015 1.00 0.00 O ATOM 146 CB LYS A 11 26.677 23.264 -1.443 1.00 0.00 C ATOM 147 CG LYS A 11 25.732 23.096 -2.636 1.00 0.00 C ATOM 148 CD LYS A 11 24.279 23.118 -2.164 1.00 0.00 C ATOM 149 CE LYS A 11 23.391 22.446 -3.203 1.00 0.00 C ATOM 150 NZ LYS A 11 21.976 22.291 -2.843 1.00 0.00 N ATOM 0 H LYS A 11 28.985 21.676 -1.050 1.00 0.00 H new ATOM 0 HA LYS A 11 28.329 24.008 -2.601 1.00 0.00 H new ATOM 0 HB2 LYS A 11 26.543 22.399 -0.794 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.346 24.138 -0.882 1.00 0.00 H new ATOM 0 HG2 LYS A 11 25.900 23.895 -3.358 1.00 0.00 H new ATOM 0 HG3 LYS A 11 25.942 22.156 -3.146 1.00 0.00 H new ATOM 0 HD2 LYS A 11 24.190 22.603 -1.207 1.00 0.00 H new ATOM 0 HD3 LYS A 11 23.954 24.146 -2.004 1.00 0.00 H new ATOM 0 HE2 LYS A 11 23.448 23.022 -4.127 1.00 0.00 H new ATOM 0 HE3 LYS A 11 23.800 21.459 -3.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 21.469 21.823 -3.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 21.898 21.713 -1.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 21.557 23.227 -2.670 1.00 0.00 H new ATOM 164 N TYR A 12 28.487 25.572 -0.555 1.00 0.00 N ATOM 165 CA TYR A 12 29.007 26.514 0.405 1.00 0.00 C ATOM 166 C TYR A 12 28.529 26.350 1.843 1.00 0.00 C ATOM 167 O TYR A 12 27.361 26.368 2.222 1.00 0.00 O ATOM 168 CB TYR A 12 28.913 27.948 -0.110 1.00 0.00 C ATOM 169 CG TYR A 12 30.214 28.490 -0.655 1.00 0.00 C ATOM 170 CD1 TYR A 12 30.397 28.312 -2.032 1.00 0.00 C ATOM 171 CD2 TYR A 12 31.124 29.232 0.111 1.00 0.00 C ATOM 172 CE1 TYR A 12 31.554 28.872 -2.598 1.00 0.00 C ATOM 173 CE2 TYR A 12 32.268 29.775 -0.463 1.00 0.00 C ATOM 174 CZ TYR A 12 32.512 29.549 -1.835 1.00 0.00 C ATOM 175 OH TYR A 12 33.626 30.052 -2.442 1.00 0.00 O ATOM 0 H TYR A 12 27.745 25.968 -1.132 1.00 0.00 H new ATOM 0 HA TYR A 12 30.063 26.258 0.491 1.00 0.00 H new ATOM 0 HB2 TYR A 12 28.156 27.994 -0.893 1.00 0.00 H new ATOM 0 HB3 TYR A 12 28.573 28.593 0.700 1.00 0.00 H new ATOM 0 HD1 TYR A 12 29.681 27.769 -2.631 1.00 0.00 H new ATOM 0 HD2 TYR A 12 30.933 29.384 1.163 1.00 0.00 H new ATOM 0 HE1 TYR A 12 31.710 28.777 -3.662 1.00 0.00 H new ATOM 0 HE2 TYR A 12 32.957 30.359 0.130 1.00 0.00 H new ATOM 0 HH TYR A 12 34.191 30.494 -1.774 1.00 0.00 H new HETATM 185 N DVA A 13 29.559 26.347 2.701 1.00 0.00 N HETATM 186 CA DVA A 13 29.344 26.316 4.129 1.00 0.00 C HETATM 187 CB DVA A 13 30.631 26.612 4.892 1.00 0.00 C HETATM 188 CG1 DVA A 13 31.638 25.474 4.885 1.00 0.00 C HETATM 189 CG2 DVA A 13 31.065 27.998 4.427 1.00 0.00 C HETATM 190 C DVA A 13 28.790 24.968 4.569 1.00 0.00 C HETATM 191 O DVA A 13 28.914 23.977 3.855 1.00 0.00 O HETATM 0 HG23 DVA A 13 31.233 27.984 3.350 1.00 0.00 H new HETATM 0 HG22 DVA A 13 30.285 28.722 4.663 1.00 0.00 H new HETATM 0 HG21 DVA A 13 31.987 28.280 4.935 1.00 0.00 H new HETATM 0 HG13 DVA A 13 31.192 24.591 5.343 1.00 0.00 H new HETATM 0 HG12 DVA A 13 31.922 25.246 3.858 1.00 0.00 H new HETATM 0 HG11 DVA A 13 32.523 25.768 5.449 1.00 0.00 H new HETATM 0 HB DVA A 13 30.493 26.657 5.972 1.00 0.00 H new HETATM 0 HA DVA A 13 28.615 27.093 4.360 1.00 0.00 H new HETATM 0 H DVA A 13 30.487 26.549 2.329 1.00 0.00 H new HETATM 201 N DPR A 14 28.186 24.837 5.762 1.00 0.00 N HETATM 202 CA DPR A 14 27.872 23.576 6.397 1.00 0.00 C HETATM 203 CB DPR A 14 26.869 23.854 7.510 1.00 0.00 C HETATM 204 CG DPR A 14 27.219 25.289 7.881 1.00 0.00 C HETATM 205 CD DPR A 14 27.773 25.929 6.609 1.00 0.00 C HETATM 206 C DPR A 14 29.115 22.782 6.789 1.00 0.00 C HETATM 207 O DPR A 14 30.111 23.348 7.229 1.00 0.00 O HETATM 0 HG3 DPR A 14 26.340 25.826 8.237 1.00 0.00 H new HETATM 0 HG2 DPR A 14 27.955 25.316 8.684 1.00 0.00 H new HETATM 0 HD3 DPR A 14 28.613 26.586 6.836 1.00 0.00 H new HETATM 0 HD2 DPR A 14 27.015 26.539 6.117 1.00 0.00 H new HETATM 0 HB3 DPR A 14 25.839 23.758 7.167 1.00 0.00 H new HETATM 0 HB2 DPR A 14 26.990 23.171 8.351 1.00 0.00 H new HETATM 0 HA DPR A 14 27.394 22.892 5.695 1.00 0.00 H new TER 215 DPR A 14