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 29.020 22.171 7.097 1.00 0.00 N HETATM 2 CA DCY A 1 30.085 21.440 7.769 1.00 0.00 C HETATM 3 C DCY A 1 30.047 21.691 9.268 1.00 0.00 C HETATM 4 O DCY A 1 29.005 22.112 9.759 1.00 0.00 O HETATM 5 CB DCY A 1 29.787 19.961 7.547 1.00 0.00 C HETATM 6 SG DCY A 1 30.567 19.311 6.057 1.00 0.00 S HETATM 0 HB3 DCY A 1 30.131 19.392 8.410 1.00 0.00 H new HETATM 0 HB2 DCY A 1 28.709 19.818 7.480 1.00 0.00 H new HETATM 0 HA DCY A 1 31.056 21.749 7.382 1.00 0.00 H new ATOM 11 N ASN A 2 31.138 21.326 9.951 1.00 0.00 N ATOM 12 CA ASN A 2 31.409 21.308 11.372 1.00 0.00 C ATOM 13 C ASN A 2 32.130 22.577 11.811 1.00 0.00 C ATOM 14 O ASN A 2 32.413 22.765 12.992 1.00 0.00 O ATOM 15 CB ASN A 2 32.029 19.987 11.800 1.00 0.00 C ATOM 16 CG ASN A 2 31.185 18.792 11.366 1.00 0.00 C ATOM 17 OD1 ASN A 2 30.060 18.538 11.810 1.00 0.00 O ATOM 18 ND2 ASN A 2 31.728 17.938 10.506 1.00 0.00 N ATOM 0 H ASN A 2 31.955 20.993 9.438 1.00 0.00 H new ATOM 0 HA ASN A 2 30.473 21.340 11.929 1.00 0.00 H new ATOM 0 HB2 ASN A 2 33.028 19.900 11.372 1.00 0.00 H new ATOM 0 HB3 ASN A 2 32.144 19.975 12.884 1.00 0.00 H new ATOM 0 HD21 ASN A 2 31.218 17.099 10.229 1.00 0.00 H new ATOM 0 HD22 ASN A 2 32.655 18.121 10.122 1.00 0.00 H new HETATM 25 N DVA A 3 32.401 23.447 10.832 1.00 0.00 N HETATM 26 CA DVA A 3 32.927 24.781 10.974 1.00 0.00 C HETATM 27 CB DVA A 3 31.838 25.848 10.939 1.00 0.00 C HETATM 28 CG1 DVA A 3 30.891 25.817 9.740 1.00 0.00 C HETATM 29 CG2 DVA A 3 30.938 25.770 12.169 1.00 0.00 C HETATM 30 C DVA A 3 34.081 24.986 9.999 1.00 0.00 C HETATM 31 O DVA A 3 34.293 24.116 9.153 1.00 0.00 O HETATM 0 HG23 DVA A 3 30.460 24.791 12.209 1.00 0.00 H new HETATM 0 HG22 DVA A 3 31.537 25.918 13.068 1.00 0.00 H new HETATM 0 HG21 DVA A 3 30.174 26.545 12.110 1.00 0.00 H new HETATM 0 HG13 DVA A 3 31.463 25.946 8.821 1.00 0.00 H new HETATM 0 HG12 DVA A 3 30.370 24.860 9.712 1.00 0.00 H new HETATM 0 HG11 DVA A 3 30.163 26.623 9.830 1.00 0.00 H new HETATM 0 HB DVA A 3 32.426 26.764 10.886 1.00 0.00 H new HETATM 0 HA DVA A 3 33.349 24.901 11.972 1.00 0.00 H new HETATM 41 N DPR A 4 34.838 26.077 10.151 1.00 0.00 N HETATM 42 CA DPR A 4 35.742 26.485 9.101 1.00 0.00 C HETATM 43 CB DPR A 4 36.113 27.930 9.423 1.00 0.00 C HETATM 44 CG DPR A 4 36.071 27.888 10.951 1.00 0.00 C HETATM 45 CD DPR A 4 34.910 26.962 11.301 1.00 0.00 C HETATM 46 C DPR A 4 35.295 26.313 7.656 1.00 0.00 C HETATM 47 O DPR A 4 34.124 26.455 7.340 1.00 0.00 O HETATM 0 HG3 DPR A 4 37.009 27.513 11.359 1.00 0.00 H new HETATM 0 HG2 DPR A 4 35.918 28.884 11.367 1.00 0.00 H new HETATM 0 HD3 DPR A 4 33.982 27.515 11.443 1.00 0.00 H new HETATM 0 HD2 DPR A 4 35.097 26.411 12.223 1.00 0.00 H new HETATM 0 HB3 DPR A 4 37.097 28.201 9.042 1.00 0.00 H new HETATM 0 HB2 DPR A 4 35.402 28.644 9.007 1.00 0.00 H new HETATM 0 HA DPR A 4 36.587 25.796 9.115 1.00 0.00 H new ATOM 55 N ASP A 5 36.288 26.157 6.778 1.00 0.00 N ATOM 56 CA ASP A 5 36.127 25.983 5.352 1.00 0.00 C ATOM 57 C ASP A 5 35.375 27.099 4.636 1.00 0.00 C ATOM 58 O ASP A 5 35.137 28.180 5.166 1.00 0.00 O ATOM 59 CB ASP A 5 35.656 24.575 4.988 1.00 0.00 C ATOM 60 CG ASP A 5 36.473 23.932 3.880 1.00 0.00 C ATOM 61 OD1 ASP A 5 36.975 22.813 4.104 1.00 0.00 O ATOM 62 OD2 ASP A 5 36.713 24.480 2.786 1.00 0.00 O ATOM 0 H ASP A 5 37.267 26.150 7.065 1.00 0.00 H new ATOM 0 HA ASP A 5 37.133 26.083 4.946 1.00 0.00 H new ATOM 0 HB2 ASP A 5 35.702 23.944 5.876 1.00 0.00 H new ATOM 0 HB3 ASP A 5 34.611 24.618 4.681 1.00 0.00 H new ATOM 67 N VAL A 6 35.033 26.799 3.379 1.00 0.00 N ATOM 68 CA VAL A 6 33.995 27.419 2.576 1.00 0.00 C ATOM 69 C VAL A 6 33.120 26.460 1.794 1.00 0.00 C ATOM 70 O VAL A 6 32.060 26.855 1.320 1.00 0.00 O ATOM 71 CB VAL A 6 34.422 28.541 1.636 1.00 0.00 C ATOM 72 CG1 VAL A 6 34.838 29.787 2.423 1.00 0.00 C ATOM 73 CG2 VAL A 6 35.504 28.039 0.689 1.00 0.00 C ATOM 0 H VAL A 6 35.515 26.061 2.866 1.00 0.00 H new ATOM 0 HA VAL A 6 33.414 27.869 3.381 1.00 0.00 H new ATOM 0 HB VAL A 6 33.574 28.845 1.022 1.00 0.00 H new ATOM 0 HG11 VAL A 6 35.138 30.572 1.729 1.00 0.00 H new ATOM 0 HG12 VAL A 6 33.998 30.135 3.024 1.00 0.00 H new ATOM 0 HG13 VAL A 6 35.675 29.542 3.077 1.00 0.00 H new ATOM 0 HG21 VAL A 6 35.805 28.845 0.020 1.00 0.00 H new ATOM 0 HG22 VAL A 6 36.366 27.706 1.266 1.00 0.00 H new ATOM 0 HG23 VAL A 6 35.116 27.206 0.102 1.00 0.00 H new ATOM 83 N TYR A 7 33.523 25.201 1.620 1.00 0.00 N ATOM 84 CA TYR A 7 32.800 24.046 1.117 1.00 0.00 C ATOM 85 C TYR A 7 32.234 23.069 2.133 1.00 0.00 C ATOM 86 O TYR A 7 32.907 22.801 3.127 1.00 0.00 O ATOM 87 CB TYR A 7 33.619 23.382 0.005 1.00 0.00 C ATOM 88 CG TYR A 7 33.833 24.235 -1.218 1.00 0.00 C ATOM 89 CD1 TYR A 7 32.848 24.286 -2.219 1.00 0.00 C ATOM 90 CD2 TYR A 7 34.989 25.005 -1.421 1.00 0.00 C ATOM 91 CE1 TYR A 7 32.969 25.045 -3.382 1.00 0.00 C ATOM 92 CE2 TYR A 7 35.111 25.857 -2.524 1.00 0.00 C ATOM 93 CZ TYR A 7 34.089 25.899 -3.485 1.00 0.00 C ATOM 94 OH TYR A 7 34.284 26.763 -4.530 1.00 0.00 O ATOM 0 H TYR A 7 34.480 24.943 1.859 1.00 0.00 H new ATOM 0 HA TYR A 7 31.870 24.443 0.709 1.00 0.00 H new ATOM 0 HB2 TYR A 7 34.591 23.100 0.408 1.00 0.00 H new ATOM 0 HB3 TYR A 7 33.119 22.461 -0.295 1.00 0.00 H new ATOM 0 HD1 TYR A 7 31.948 23.705 -2.080 1.00 0.00 H new ATOM 0 HD2 TYR A 7 35.801 24.938 -0.711 1.00 0.00 H new ATOM 0 HE1 TYR A 7 32.236 24.982 -4.172 1.00 0.00 H new ATOM 0 HE2 TYR A 7 35.987 26.479 -2.635 1.00 0.00 H new ATOM 0 HH TYR A 7 35.121 27.255 -4.396 1.00 0.00 H new ATOM 104 N CYS A 8 31.126 22.391 1.807 1.00 0.00 N ATOM 105 CA CYS A 8 30.830 21.107 2.403 1.00 0.00 C ATOM 106 C CYS A 8 30.029 20.196 1.490 1.00 0.00 C ATOM 107 O CYS A 8 29.082 20.743 0.933 1.00 0.00 O ATOM 108 CB CYS A 8 30.121 21.353 3.732 1.00 0.00 C ATOM 109 SG CYS A 8 29.409 19.866 4.469 1.00 0.00 S ATOM 0 H CYS A 8 30.431 22.718 1.136 1.00 0.00 H new ATOM 0 HA CYS A 8 31.765 20.574 2.573 1.00 0.00 H new ATOM 0 HB2 CYS A 8 30.830 21.791 4.435 1.00 0.00 H new ATOM 0 HB3 CYS A 8 29.329 22.086 3.580 1.00 0.00 H new HETATM 114 N DPR A 9 30.244 18.879 1.397 1.00 0.00 N HETATM 115 CA DPR A 9 29.335 18.073 0.612 1.00 0.00 C HETATM 116 CB DPR A 9 30.008 16.708 0.586 1.00 0.00 C HETATM 117 CG DPR A 9 31.013 16.662 1.727 1.00 0.00 C HETATM 118 CD DPR A 9 31.337 18.130 1.999 1.00 0.00 C HETATM 119 C DPR A 9 29.130 18.576 -0.815 1.00 0.00 C HETATM 120 O DPR A 9 28.099 18.272 -1.391 1.00 0.00 O HETATM 0 HG3 DPR A 9 30.593 16.177 2.608 1.00 0.00 H new HETATM 0 HG2 DPR A 9 31.906 16.102 1.449 1.00 0.00 H new HETATM 0 HD3 DPR A 9 32.295 18.410 1.560 1.00 0.00 H new HETATM 0 HD2 DPR A 9 31.407 18.326 3.069 1.00 0.00 H new HETATM 0 HB3 DPR A 9 29.268 15.915 0.697 1.00 0.00 H new HETATM 0 HB2 DPR A 9 30.507 16.547 -0.369 1.00 0.00 H new HETATM 0 HA DPR A 9 28.336 18.084 1.048 1.00 0.00 H new HETATM 128 N DSG A 10 30.048 19.275 -1.488 1.00 0.00 N HETATM 129 CA DSG A 10 29.839 19.787 -2.831 1.00 0.00 C HETATM 130 C DSG A 10 29.115 21.112 -3.017 1.00 0.00 C HETATM 131 O DSG A 10 28.777 21.439 -4.159 1.00 0.00 O HETATM 132 CB DSG A 10 31.122 19.693 -3.640 1.00 0.00 C HETATM 133 CG DSG A 10 32.206 20.584 -3.054 1.00 0.00 C HETATM 134 OD1 DSG A 10 32.665 20.464 -1.916 1.00 0.00 O HETATM 135 ND2 DSG A 10 32.568 21.640 -3.789 1.00 0.00 N HETATM 0 HD22 DSG A 10 33.290 22.275 -3.449 1.00 0.00 H new HETATM 0 HD21 DSG A 10 32.122 21.811 -4.690 1.00 0.00 H new HETATM 0 HB3 DSG A 10 31.468 18.660 -3.660 1.00 0.00 H new HETATM 0 HB2 DSG A 10 30.927 19.984 -4.672 1.00 0.00 H new HETATM 0 HA DSG A 10 29.082 19.112 -3.230 1.00 0.00 H new ATOM 142 N LYS A 11 28.994 21.946 -1.986 1.00 0.00 N ATOM 143 CA LYS A 11 28.339 23.237 -1.994 1.00 0.00 C ATOM 144 C LYS A 11 29.042 24.208 -1.054 1.00 0.00 C ATOM 145 O LYS A 11 29.936 23.833 -0.302 1.00 0.00 O ATOM 146 CB LYS A 11 26.849 23.046 -1.687 1.00 0.00 C ATOM 147 CG LYS A 11 26.462 22.460 -0.338 1.00 0.00 C ATOM 148 CD LYS A 11 24.976 22.727 -0.123 1.00 0.00 C ATOM 149 CE LYS A 11 24.129 21.472 -0.321 1.00 0.00 C ATOM 150 NZ LYS A 11 23.748 20.964 1.011 1.00 0.00 N ATOM 0 H LYS A 11 29.377 21.717 -1.069 1.00 0.00 H new ATOM 0 HA LYS A 11 28.408 23.692 -2.982 1.00 0.00 H new ATOM 0 HB2 LYS A 11 26.363 24.017 -1.780 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.429 22.404 -2.462 1.00 0.00 H new ATOM 0 HG2 LYS A 11 26.665 21.389 -0.314 1.00 0.00 H new ATOM 0 HG3 LYS A 11 27.051 22.914 0.459 1.00 0.00 H new ATOM 0 HD2 LYS A 11 24.820 23.113 0.884 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.644 23.500 -0.816 1.00 0.00 H new ATOM 0 HE2 LYS A 11 23.241 21.701 -0.910 1.00 0.00 H new ATOM 0 HE3 LYS A 11 24.690 20.716 -0.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 23.169 20.107 0.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 24.605 20.736 1.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 23.201 21.690 1.516 1.00 0.00 H new ATOM 164 N TYR A 12 28.488 25.420 -0.951 1.00 0.00 N ATOM 165 CA TYR A 12 28.885 26.462 -0.024 1.00 0.00 C ATOM 166 C TYR A 12 28.441 26.149 1.395 1.00 0.00 C ATOM 167 O TYR A 12 27.376 25.646 1.723 1.00 0.00 O ATOM 168 CB TYR A 12 28.534 27.885 -0.451 1.00 0.00 C ATOM 169 CG TYR A 12 29.718 28.794 -0.665 1.00 0.00 C ATOM 170 CD1 TYR A 12 30.623 28.367 -1.647 1.00 0.00 C ATOM 171 CD2 TYR A 12 29.915 29.938 0.111 1.00 0.00 C ATOM 172 CE1 TYR A 12 31.756 29.166 -1.809 1.00 0.00 C ATOM 173 CE2 TYR A 12 31.049 30.730 -0.057 1.00 0.00 C ATOM 174 CZ TYR A 12 31.971 30.327 -1.037 1.00 0.00 C ATOM 175 OH TYR A 12 33.022 31.161 -1.284 1.00 0.00 O ATOM 0 H TYR A 12 27.711 25.707 -1.547 1.00 0.00 H new ATOM 0 HA TYR A 12 29.975 26.452 -0.044 1.00 0.00 H new ATOM 0 HB2 TYR A 12 27.958 27.840 -1.375 1.00 0.00 H new ATOM 0 HB3 TYR A 12 27.887 28.327 0.307 1.00 0.00 H new ATOM 0 HD1 TYR A 12 30.455 27.479 -2.239 1.00 0.00 H new ATOM 0 HD2 TYR A 12 29.178 30.213 0.851 1.00 0.00 H new ATOM 0 HE1 TYR A 12 32.491 28.887 -2.549 1.00 0.00 H new ATOM 0 HE2 TYR A 12 31.212 31.615 0.540 1.00 0.00 H new ATOM 0 HH TYR A 12 33.003 31.907 -0.649 1.00 0.00 H new HETATM 185 N DVA A 13 29.329 26.500 2.330 1.00 0.00 N HETATM 186 CA DVA A 13 28.955 26.706 3.717 1.00 0.00 C HETATM 187 CB DVA A 13 29.925 27.625 4.462 1.00 0.00 C HETATM 188 CG1 DVA A 13 31.227 26.918 4.826 1.00 0.00 C HETATM 189 CG2 DVA A 13 30.218 29.023 3.917 1.00 0.00 C HETATM 190 C DVA A 13 28.608 25.439 4.477 1.00 0.00 C HETATM 191 O DVA A 13 29.090 24.393 4.044 1.00 0.00 O HETATM 0 HG23 DVA A 13 30.645 28.942 2.917 1.00 0.00 H new HETATM 0 HG22 DVA A 13 29.292 29.597 3.871 1.00 0.00 H new HETATM 0 HG21 DVA A 13 30.926 29.529 4.574 1.00 0.00 H new HETATM 0 HG13 DVA A 13 31.010 26.064 5.468 1.00 0.00 H new HETATM 0 HG12 DVA A 13 31.720 26.573 3.917 1.00 0.00 H new HETATM 0 HG11 DVA A 13 31.882 27.611 5.353 1.00 0.00 H new HETATM 0 HB DVA A 13 29.325 27.844 5.345 1.00 0.00 H new HETATM 0 HA DVA A 13 28.008 27.243 3.671 1.00 0.00 H new HETATM 0 H DVA A 13 30.164 26.950 1.955 1.00 0.00 H new HETATM 201 N DPR A 14 28.023 25.402 5.677 1.00 0.00 N HETATM 202 CA DPR A 14 27.830 24.189 6.437 1.00 0.00 C HETATM 203 CB DPR A 14 27.191 24.687 7.731 1.00 0.00 C HETATM 204 CG DPR A 14 26.431 25.967 7.388 1.00 0.00 C HETATM 205 CD DPR A 14 27.416 26.520 6.359 1.00 0.00 C HETATM 206 C DPR A 14 29.132 23.446 6.734 1.00 0.00 C HETATM 207 O DPR A 14 30.229 24.005 6.675 1.00 0.00 O HETATM 0 HG3 DPR A 14 25.441 25.777 6.972 1.00 0.00 H new HETATM 0 HG2 DPR A 14 26.295 26.626 8.246 1.00 0.00 H new HETATM 0 HD3 DPR A 14 28.178 27.127 6.848 1.00 0.00 H new HETATM 0 HD2 DPR A 14 26.902 27.166 5.648 1.00 0.00 H new HETATM 0 HB3 DPR A 14 26.516 23.936 8.142 1.00 0.00 H new HETATM 0 HB2 DPR A 14 27.952 24.881 8.487 1.00 0.00 H new HETATM 0 HA DPR A 14 27.227 23.466 5.888 1.00 0.00 H new TER 215 DPR A 14