USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, 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 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+ 170:sc= -0.0017 (180deg=-0.0814) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DCY A 1 29.562 21.448 7.149 1.00 0.00 N HETATM 2 CA DCY A 1 30.783 20.983 7.779 1.00 0.00 C HETATM 3 C DCY A 1 30.688 21.278 9.265 1.00 0.00 C HETATM 4 O DCY A 1 29.653 21.004 9.871 1.00 0.00 O HETATM 5 CB DCY A 1 31.016 19.506 7.460 1.00 0.00 C HETATM 6 SG DCY A 1 31.476 19.063 5.771 1.00 0.00 S HETATM 0 HB3 DCY A 1 31.798 19.141 8.125 1.00 0.00 H new HETATM 0 HB2 DCY A 1 30.105 18.963 7.711 1.00 0.00 H new HETATM 0 HA DCY A 1 31.656 21.507 7.389 1.00 0.00 H new ATOM 11 N ASN A 2 31.779 21.781 9.858 1.00 0.00 N ATOM 12 CA ASN A 2 32.060 21.884 11.277 1.00 0.00 C ATOM 13 C ASN A 2 32.355 23.362 11.483 1.00 0.00 C ATOM 14 O ASN A 2 32.880 23.729 12.533 1.00 0.00 O ATOM 15 CB ASN A 2 33.194 20.941 11.662 1.00 0.00 C ATOM 16 CG ASN A 2 33.001 19.442 11.486 1.00 0.00 C ATOM 17 OD1 ASN A 2 32.130 18.832 12.108 1.00 0.00 O ATOM 18 ND2 ASN A 2 33.772 18.789 10.612 1.00 0.00 N ATOM 0 H ASN A 2 32.547 22.155 9.300 1.00 0.00 H new ATOM 0 HA ASN A 2 31.241 21.574 11.927 1.00 0.00 H new ATOM 0 HB2 ASN A 2 34.072 21.229 11.084 1.00 0.00 H new ATOM 0 HB3 ASN A 2 33.430 21.121 12.711 1.00 0.00 H new ATOM 0 HD21 ASN A 2 33.638 17.789 10.462 1.00 0.00 H new ATOM 0 HD22 ASN A 2 34.494 19.290 10.095 1.00 0.00 H new HETATM 25 N DVA A 3 31.964 24.311 10.620 1.00 0.00 N HETATM 26 CA DVA A 3 32.150 25.742 10.652 1.00 0.00 C HETATM 27 CB DVA A 3 30.794 26.414 10.430 1.00 0.00 C HETATM 28 CG1 DVA A 3 30.478 26.617 8.957 1.00 0.00 C HETATM 29 CG2 DVA A 3 29.554 25.869 11.124 1.00 0.00 C HETATM 30 C DVA A 3 33.270 26.294 9.783 1.00 0.00 C HETATM 31 O DVA A 3 33.660 25.662 8.802 1.00 0.00 O HETATM 0 HG23 DVA A 3 29.390 24.836 10.817 1.00 0.00 H new HETATM 0 HG22 DVA A 3 29.694 25.909 12.204 1.00 0.00 H new HETATM 0 HG21 DVA A 3 28.688 26.471 10.848 1.00 0.00 H new HETATM 0 HG13 DVA A 3 31.243 27.248 8.504 1.00 0.00 H new HETATM 0 HG12 DVA A 3 30.460 25.651 8.452 1.00 0.00 H new HETATM 0 HG11 DVA A 3 29.505 27.097 8.857 1.00 0.00 H new HETATM 0 HB DVA A 3 30.986 27.352 10.950 1.00 0.00 H new HETATM 0 HA DVA A 3 32.525 25.996 11.644 1.00 0.00 H new HETATM 41 N DPR A 4 33.748 27.517 9.972 1.00 0.00 N HETATM 42 CA DPR A 4 34.777 28.049 9.101 1.00 0.00 C HETATM 43 CB DPR A 4 35.409 29.177 9.906 1.00 0.00 C HETATM 44 CG DPR A 4 34.295 29.598 10.866 1.00 0.00 C HETATM 45 CD DPR A 4 33.281 28.469 10.967 1.00 0.00 C HETATM 46 C DPR A 4 34.281 28.643 7.794 1.00 0.00 C HETATM 47 O DPR A 4 33.232 29.290 7.782 1.00 0.00 O HETATM 0 HG3 DPR A 4 34.709 29.822 11.849 1.00 0.00 H new HETATM 0 HG2 DPR A 4 33.812 30.508 10.508 1.00 0.00 H new HETATM 0 HD3 DPR A 4 32.270 28.815 10.751 1.00 0.00 H new HETATM 0 HD2 DPR A 4 33.262 28.032 11.965 1.00 0.00 H new HETATM 0 HB3 DPR A 4 36.295 28.839 10.443 1.00 0.00 H new HETATM 0 HB2 DPR A 4 35.720 30.002 9.265 1.00 0.00 H new HETATM 0 HA DPR A 4 35.440 27.233 8.814 1.00 0.00 H new ATOM 55 N ASP A 5 35.060 28.513 6.717 1.00 0.00 N ATOM 56 CA ASP A 5 34.838 29.149 5.429 1.00 0.00 C ATOM 57 C ASP A 5 35.207 28.216 4.286 1.00 0.00 C ATOM 58 O ASP A 5 36.191 28.507 3.631 1.00 0.00 O ATOM 59 CB ASP A 5 35.502 30.516 5.340 1.00 0.00 C ATOM 60 CG ASP A 5 35.036 31.520 6.387 1.00 0.00 C ATOM 61 OD1 ASP A 5 34.088 32.250 5.993 1.00 0.00 O ATOM 62 OD2 ASP A 5 35.652 31.678 7.456 1.00 0.00 O ATOM 0 H ASP A 5 35.899 27.934 6.726 1.00 0.00 H new ATOM 0 HA ASP A 5 33.770 29.346 5.331 1.00 0.00 H new ATOM 0 HB2 ASP A 5 36.580 30.388 5.434 1.00 0.00 H new ATOM 0 HB3 ASP A 5 35.316 30.932 4.350 1.00 0.00 H new ATOM 67 N VAL A 6 34.549 27.065 4.084 1.00 0.00 N ATOM 68 CA VAL A 6 34.765 26.021 3.105 1.00 0.00 C ATOM 69 C VAL A 6 33.559 25.312 2.512 1.00 0.00 C ATOM 70 O VAL A 6 32.468 25.387 3.080 1.00 0.00 O ATOM 71 CB VAL A 6 35.842 25.049 3.562 1.00 0.00 C ATOM 72 CG1 VAL A 6 37.180 25.153 2.829 1.00 0.00 C ATOM 73 CG2 VAL A 6 36.212 25.006 5.046 1.00 0.00 C ATOM 0 H VAL A 6 33.759 26.828 4.684 1.00 0.00 H new ATOM 0 HA VAL A 6 35.111 26.587 2.241 1.00 0.00 H new ATOM 0 HB VAL A 6 35.295 24.141 3.308 1.00 0.00 H new ATOM 0 HG11 VAL A 6 37.874 24.416 3.233 1.00 0.00 H new ATOM 0 HG12 VAL A 6 37.028 24.964 1.766 1.00 0.00 H new ATOM 0 HG13 VAL A 6 37.592 26.153 2.965 1.00 0.00 H new ATOM 0 HG21 VAL A 6 36.993 24.263 5.205 1.00 0.00 H new ATOM 0 HG22 VAL A 6 36.574 25.985 5.359 1.00 0.00 H new ATOM 0 HG23 VAL A 6 35.333 24.739 5.633 1.00 0.00 H new ATOM 83 N TYR A 7 33.737 24.458 1.509 1.00 0.00 N ATOM 84 CA TYR A 7 32.699 23.592 0.991 1.00 0.00 C ATOM 85 C TYR A 7 32.360 22.434 1.919 1.00 0.00 C ATOM 86 O TYR A 7 33.159 21.828 2.635 1.00 0.00 O ATOM 87 CB TYR A 7 33.166 23.170 -0.398 1.00 0.00 C ATOM 88 CG TYR A 7 34.570 22.611 -0.420 1.00 0.00 C ATOM 89 CD1 TYR A 7 35.657 23.471 -0.611 1.00 0.00 C ATOM 90 CD2 TYR A 7 34.778 21.238 -0.291 1.00 0.00 C ATOM 91 CE1 TYR A 7 36.932 22.895 -0.721 1.00 0.00 C ATOM 92 CE2 TYR A 7 36.028 20.643 -0.506 1.00 0.00 C ATOM 93 CZ TYR A 7 37.116 21.496 -0.743 1.00 0.00 C ATOM 94 OH TYR A 7 38.363 20.994 -0.965 1.00 0.00 O ATOM 0 H TYR A 7 34.630 24.351 1.027 1.00 0.00 H new ATOM 0 HA TYR A 7 31.745 24.115 0.924 1.00 0.00 H new ATOM 0 HB2 TYR A 7 32.479 22.420 -0.791 1.00 0.00 H new ATOM 0 HB3 TYR A 7 33.116 24.030 -1.066 1.00 0.00 H new ATOM 0 HD1 TYR A 7 35.520 24.541 -0.672 1.00 0.00 H new ATOM 0 HD2 TYR A 7 33.944 20.610 -0.015 1.00 0.00 H new ATOM 0 HE1 TYR A 7 37.796 23.540 -0.791 1.00 0.00 H new ATOM 0 HE2 TYR A 7 36.149 19.570 -0.490 1.00 0.00 H new ATOM 0 HH TYR A 7 38.329 20.015 -0.950 1.00 0.00 H new ATOM 104 N CYS A 8 31.109 21.977 1.852 1.00 0.00 N ATOM 105 CA CYS A 8 30.624 20.680 2.268 1.00 0.00 C ATOM 106 C CYS A 8 29.602 20.120 1.289 1.00 0.00 C ATOM 107 O CYS A 8 28.660 20.805 0.899 1.00 0.00 O ATOM 108 CB CYS A 8 30.142 20.847 3.696 1.00 0.00 C ATOM 109 SG CYS A 8 29.836 19.301 4.581 1.00 0.00 S ATOM 0 H CYS A 8 30.359 22.556 1.475 1.00 0.00 H new ATOM 0 HA CYS A 8 31.403 19.918 2.255 1.00 0.00 H new ATOM 0 HB2 CYS A 8 30.883 21.425 4.249 1.00 0.00 H new ATOM 0 HB3 CYS A 8 29.222 21.432 3.688 1.00 0.00 H new HETATM 114 N DPR A 9 29.679 18.888 0.768 1.00 0.00 N HETATM 115 CA DPR A 9 28.705 18.267 -0.112 1.00 0.00 C HETATM 116 CB DPR A 9 29.255 16.871 -0.428 1.00 0.00 C HETATM 117 CG DPR A 9 30.097 16.553 0.800 1.00 0.00 C HETATM 118 CD DPR A 9 30.596 17.895 1.295 1.00 0.00 C HETATM 119 C DPR A 9 28.352 19.052 -1.371 1.00 0.00 C HETATM 120 O DPR A 9 27.175 19.151 -1.711 1.00 0.00 O HETATM 0 HG3 DPR A 9 29.506 16.046 1.563 1.00 0.00 H new HETATM 0 HG2 DPR A 9 30.927 15.892 0.549 1.00 0.00 H new HETATM 0 HD3 DPR A 9 31.613 18.083 0.951 1.00 0.00 H new HETATM 0 HD2 DPR A 9 30.618 17.924 2.384 1.00 0.00 H new HETATM 0 HB3 DPR A 9 28.455 16.144 -0.569 1.00 0.00 H new HETATM 0 HB2 DPR A 9 29.853 16.869 -1.340 1.00 0.00 H new HETATM 0 HA DPR A 9 27.744 18.229 0.401 1.00 0.00 H new HETATM 128 N DSG A 10 29.303 19.607 -2.118 1.00 0.00 N HETATM 129 CA DSG A 10 29.143 20.319 -3.373 1.00 0.00 C HETATM 130 C DSG A 10 28.800 21.796 -3.264 1.00 0.00 C HETATM 131 O DSG A 10 28.644 22.444 -4.307 1.00 0.00 O HETATM 132 CB DSG A 10 30.288 20.046 -4.349 1.00 0.00 C HETATM 133 CG DSG A 10 31.569 20.738 -3.930 1.00 0.00 C HETATM 134 OD1 DSG A 10 31.764 21.241 -2.821 1.00 0.00 O HETATM 135 ND2 DSG A 10 32.472 20.876 -4.908 1.00 0.00 N HETATM 0 HD22 DSG A 10 33.365 21.331 -4.717 1.00 0.00 H new HETATM 0 HD21 DSG A 10 32.267 20.527 -5.844 1.00 0.00 H new HETATM 0 HB3 DSG A 10 30.461 18.972 -4.414 1.00 0.00 H new HETATM 0 HB2 DSG A 10 30.003 20.383 -5.346 1.00 0.00 H new HETATM 0 HA DSG A 10 28.238 19.886 -3.799 1.00 0.00 H new ATOM 142 N LYS A 11 28.613 22.329 -2.065 1.00 0.00 N ATOM 143 CA LYS A 11 28.393 23.739 -1.836 1.00 0.00 C ATOM 144 C LYS A 11 28.921 24.290 -0.520 1.00 0.00 C ATOM 145 O LYS A 11 29.281 23.538 0.375 1.00 0.00 O ATOM 146 CB LYS A 11 26.892 24.037 -1.899 1.00 0.00 C ATOM 147 CG LYS A 11 26.123 23.414 -0.729 1.00 0.00 C ATOM 148 CD LYS A 11 24.727 23.048 -1.230 1.00 0.00 C ATOM 149 CE LYS A 11 23.705 22.837 -0.115 1.00 0.00 C ATOM 150 NZ LYS A 11 23.409 24.040 0.675 1.00 0.00 N ATOM 0 H LYS A 11 28.611 21.775 -1.208 1.00 0.00 H new ATOM 0 HA LYS A 11 28.962 24.234 -2.623 1.00 0.00 H new ATOM 0 HB2 LYS A 11 26.738 25.116 -1.898 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.488 23.659 -2.838 1.00 0.00 H new ATOM 0 HG2 LYS A 11 26.641 22.529 -0.360 1.00 0.00 H new ATOM 0 HG3 LYS A 11 26.059 24.116 0.103 1.00 0.00 H new ATOM 0 HD2 LYS A 11 24.371 23.838 -1.892 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.793 22.138 -1.826 1.00 0.00 H new ATOM 0 HE2 LYS A 11 22.778 22.469 -0.554 1.00 0.00 H new ATOM 0 HE3 LYS A 11 24.072 22.059 0.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 22.592 23.858 1.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 24.235 24.285 1.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 23.190 24.830 0.035 1.00 0.00 H new ATOM 164 N TYR A 12 29.119 25.605 -0.533 1.00 0.00 N ATOM 165 CA TYR A 12 29.667 26.346 0.578 1.00 0.00 C ATOM 166 C TYR A 12 28.801 26.529 1.812 1.00 0.00 C ATOM 167 O TYR A 12 27.725 27.121 1.723 1.00 0.00 O ATOM 168 CB TYR A 12 30.324 27.647 0.119 1.00 0.00 C ATOM 169 CG TYR A 12 31.832 27.608 -0.038 1.00 0.00 C ATOM 170 CD1 TYR A 12 32.411 26.762 -0.986 1.00 0.00 C ATOM 171 CD2 TYR A 12 32.637 28.400 0.794 1.00 0.00 C ATOM 172 CE1 TYR A 12 33.791 26.806 -1.214 1.00 0.00 C ATOM 173 CE2 TYR A 12 34.027 28.365 0.665 1.00 0.00 C ATOM 174 CZ TYR A 12 34.601 27.558 -0.332 1.00 0.00 C ATOM 175 OH TYR A 12 35.953 27.604 -0.539 1.00 0.00 O ATOM 0 H TYR A 12 28.895 26.190 -1.338 1.00 0.00 H new ATOM 0 HA TYR A 12 30.433 25.670 0.957 1.00 0.00 H new ATOM 0 HB2 TYR A 12 29.886 27.935 -0.837 1.00 0.00 H new ATOM 0 HB3 TYR A 12 30.073 28.430 0.834 1.00 0.00 H new ATOM 0 HD1 TYR A 12 31.794 26.073 -1.544 1.00 0.00 H new ATOM 0 HD2 TYR A 12 32.181 29.038 1.536 1.00 0.00 H new ATOM 0 HE1 TYR A 12 34.229 26.276 -2.047 1.00 0.00 H new ATOM 0 HE2 TYR A 12 34.653 28.950 1.323 1.00 0.00 H new ATOM 0 HH TYR A 12 36.371 28.162 0.150 1.00 0.00 H new HETATM 185 N DVA A 13 29.306 26.079 2.961 1.00 0.00 N HETATM 186 CA DVA A 13 28.756 26.188 4.299 1.00 0.00 C HETATM 187 CB DVA A 13 29.496 27.298 5.038 1.00 0.00 C HETATM 188 CG1 DVA A 13 31.006 27.095 5.139 1.00 0.00 C HETATM 189 CG2 DVA A 13 29.347 28.663 4.371 1.00 0.00 C HETATM 190 C DVA A 13 28.852 24.808 4.935 1.00 0.00 C HETATM 191 O DVA A 13 29.623 23.959 4.501 1.00 0.00 O HETATM 0 HG23 DVA A 13 29.746 28.618 3.358 1.00 0.00 H new HETATM 0 HG22 DVA A 13 28.293 28.937 4.334 1.00 0.00 H new HETATM 0 HG21 DVA A 13 29.896 29.410 4.944 1.00 0.00 H new HETATM 0 HG13 DVA A 13 31.214 26.167 5.672 1.00 0.00 H new HETATM 0 HG12 DVA A 13 31.434 27.042 4.138 1.00 0.00 H new HETATM 0 HG11 DVA A 13 31.450 27.931 5.679 1.00 0.00 H new HETATM 0 HB DVA A 13 29.029 27.260 6.022 1.00 0.00 H new HETATM 0 HA DVA A 13 27.705 26.476 4.322 1.00 0.00 H new HETATM 201 N DPR A 14 28.034 24.524 5.946 1.00 0.00 N HETATM 202 CA DPR A 14 28.000 23.161 6.432 1.00 0.00 C HETATM 203 CB DPR A 14 26.828 23.194 7.420 1.00 0.00 C HETATM 204 CG DPR A 14 26.720 24.645 7.875 1.00 0.00 C HETATM 205 CD DPR A 14 26.940 25.287 6.514 1.00 0.00 C HETATM 206 C DPR A 14 29.309 22.765 7.082 1.00 0.00 C HETATM 207 O DPR A 14 30.166 23.549 7.463 1.00 0.00 O HETATM 0 HG3 DPR A 14 25.751 24.887 8.312 1.00 0.00 H new HETATM 0 HG2 DPR A 14 27.478 24.922 8.608 1.00 0.00 H new HETATM 0 HD3 DPR A 14 27.194 26.343 6.606 1.00 0.00 H new HETATM 0 HD2 DPR A 14 26.046 25.227 5.894 1.00 0.00 H new HETATM 0 HB3 DPR A 14 25.905 22.862 6.945 1.00 0.00 H new HETATM 0 HB2 DPR A 14 27.008 22.530 8.265 1.00 0.00 H new HETATM 0 HA DPR A 14 27.869 22.415 5.648 1.00 0.00 H new TER 215 DPR A 14