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=-0.00721 X(o=-0.0072,f=-0.43) 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 29.630 21.660 7.049 1.00 0.00 N HETATM 2 CA DCY A 1 30.700 20.985 7.754 1.00 0.00 C HETATM 3 C DCY A 1 30.512 21.210 9.251 1.00 0.00 C HETATM 4 O DCY A 1 29.411 21.109 9.801 1.00 0.00 O HETATM 5 CB DCY A 1 30.839 19.526 7.346 1.00 0.00 C HETATM 6 SG DCY A 1 31.393 18.997 5.714 1.00 0.00 S HETATM 0 HB3 DCY A 1 31.521 19.070 8.064 1.00 0.00 H new HETATM 0 HB2 DCY A 1 29.861 19.070 7.501 1.00 0.00 H new HETATM 0 HA DCY A 1 31.661 21.416 7.472 1.00 0.00 H new ATOM 11 N ASN A 2 31.626 21.385 9.961 1.00 0.00 N ATOM 12 CA ASN A 2 31.731 21.615 11.396 1.00 0.00 C ATOM 13 C ASN A 2 32.081 23.033 11.826 1.00 0.00 C ATOM 14 O ASN A 2 32.588 23.298 12.921 1.00 0.00 O ATOM 15 CB ASN A 2 32.687 20.601 11.999 1.00 0.00 C ATOM 16 CG ASN A 2 32.258 19.200 11.598 1.00 0.00 C ATOM 17 OD1 ASN A 2 32.640 18.771 10.510 1.00 0.00 O ATOM 18 ND2 ASN A 2 31.418 18.461 12.337 1.00 0.00 N ATOM 0 H ASN A 2 32.543 21.368 9.514 1.00 0.00 H new ATOM 0 HA ASN A 2 30.723 21.480 11.787 1.00 0.00 H new ATOM 0 HB2 ASN A 2 33.703 20.794 11.655 1.00 0.00 H new ATOM 0 HB3 ASN A 2 32.695 20.694 13.085 1.00 0.00 H new ATOM 0 HD21 ASN A 2 31.102 17.553 11.996 1.00 0.00 H new ATOM 0 HD22 ASN A 2 31.095 18.807 13.241 1.00 0.00 H new HETATM 25 N DVA A 3 31.855 24.035 10.986 1.00 0.00 N HETATM 26 CA DVA A 3 32.272 25.421 11.106 1.00 0.00 C HETATM 27 CB DVA A 3 31.117 26.339 10.716 1.00 0.00 C HETATM 28 CG1 DVA A 3 30.521 26.114 9.325 1.00 0.00 C HETATM 29 CG2 DVA A 3 29.972 26.307 11.721 1.00 0.00 C HETATM 30 C DVA A 3 33.527 25.655 10.278 1.00 0.00 C HETATM 31 O DVA A 3 33.920 24.783 9.505 1.00 0.00 O HETATM 0 HG23 DVA A 3 29.580 25.292 11.794 1.00 0.00 H new HETATM 0 HG22 DVA A 3 30.336 26.627 12.697 1.00 0.00 H new HETATM 0 HG21 DVA A 3 29.180 26.979 11.391 1.00 0.00 H new HETATM 0 HG13 DVA A 3 31.293 26.262 8.570 1.00 0.00 H new HETATM 0 HG12 DVA A 3 30.135 25.097 9.255 1.00 0.00 H new HETATM 0 HG11 DVA A 3 29.709 26.822 9.158 1.00 0.00 H new HETATM 0 HB DVA A 3 31.604 27.314 10.709 1.00 0.00 H new HETATM 0 HA DVA A 3 32.529 25.654 12.139 1.00 0.00 H new HETATM 41 N DPR A 4 34.189 26.813 10.374 1.00 0.00 N HETATM 42 CA DPR A 4 35.283 27.141 9.479 1.00 0.00 C HETATM 43 CB DPR A 4 35.860 28.484 9.913 1.00 0.00 C HETATM 44 CG DPR A 4 35.551 28.489 11.405 1.00 0.00 C HETATM 45 CD DPR A 4 34.212 27.757 11.469 1.00 0.00 C HETATM 46 C DPR A 4 34.964 27.120 7.996 1.00 0.00 C HETATM 47 O DPR A 4 33.880 27.584 7.644 1.00 0.00 O HETATM 0 HG3 DPR A 4 36.322 27.976 11.980 1.00 0.00 H new HETATM 0 HG2 DPR A 4 35.479 29.502 11.801 1.00 0.00 H new HETATM 0 HD3 DPR A 4 33.384 28.461 11.387 1.00 0.00 H new HETATM 0 HD2 DPR A 4 34.100 27.242 12.423 1.00 0.00 H new HETATM 0 HB3 DPR A 4 36.930 28.552 9.717 1.00 0.00 H new HETATM 0 HB2 DPR A 4 35.388 29.319 9.395 1.00 0.00 H new HETATM 0 HA DPR A 4 36.016 26.340 9.574 1.00 0.00 H new ATOM 55 N ASP A 5 35.912 26.596 7.201 1.00 0.00 N ATOM 56 CA ASP A 5 35.733 26.092 5.863 1.00 0.00 C ATOM 57 C ASP A 5 35.159 27.014 4.793 1.00 0.00 C ATOM 58 O ASP A 5 34.895 28.195 5.000 1.00 0.00 O ATOM 59 CB ASP A 5 35.094 24.708 5.962 1.00 0.00 C ATOM 60 CG ASP A 5 35.698 23.728 4.962 1.00 0.00 C ATOM 61 OD1 ASP A 5 36.368 22.813 5.487 1.00 0.00 O ATOM 62 OD2 ASP A 5 35.579 23.891 3.726 1.00 0.00 O ATOM 0 H ASP A 5 36.880 26.516 7.512 1.00 0.00 H new ATOM 0 HA ASP A 5 36.730 26.020 5.429 1.00 0.00 H new ATOM 0 HB2 ASP A 5 35.223 24.320 6.973 1.00 0.00 H new ATOM 0 HB3 ASP A 5 34.021 24.790 5.787 1.00 0.00 H new ATOM 67 N VAL A 6 34.929 26.470 3.596 1.00 0.00 N ATOM 68 CA VAL A 6 34.222 27.053 2.470 1.00 0.00 C ATOM 69 C VAL A 6 33.238 26.111 1.815 1.00 0.00 C ATOM 70 O VAL A 6 32.246 26.568 1.260 1.00 0.00 O ATOM 71 CB VAL A 6 35.138 27.723 1.446 1.00 0.00 C ATOM 72 CG1 VAL A 6 35.548 29.131 1.856 1.00 0.00 C ATOM 73 CG2 VAL A 6 36.408 26.965 1.109 1.00 0.00 C ATOM 0 H VAL A 6 35.264 25.531 3.379 1.00 0.00 H new ATOM 0 HA VAL A 6 33.629 27.852 2.916 1.00 0.00 H new ATOM 0 HB VAL A 6 34.509 27.740 0.556 1.00 0.00 H new ATOM 0 HG11 VAL A 6 36.198 29.558 1.092 1.00 0.00 H new ATOM 0 HG12 VAL A 6 34.659 29.752 1.964 1.00 0.00 H new ATOM 0 HG13 VAL A 6 36.082 29.093 2.806 1.00 0.00 H new ATOM 0 HG21 VAL A 6 36.984 27.528 0.374 1.00 0.00 H new ATOM 0 HG22 VAL A 6 37.003 26.833 2.012 1.00 0.00 H new ATOM 0 HG23 VAL A 6 36.151 25.989 0.698 1.00 0.00 H new ATOM 83 N TYR A 7 33.397 24.790 1.927 1.00 0.00 N ATOM 84 CA TYR A 7 32.697 23.830 1.091 1.00 0.00 C ATOM 85 C TYR A 7 32.436 22.630 1.990 1.00 0.00 C ATOM 86 O TYR A 7 33.279 22.116 2.733 1.00 0.00 O ATOM 87 CB TYR A 7 33.497 23.445 -0.149 1.00 0.00 C ATOM 88 CG TYR A 7 33.142 24.245 -1.377 1.00 0.00 C ATOM 89 CD1 TYR A 7 32.144 23.774 -2.246 1.00 0.00 C ATOM 90 CD2 TYR A 7 33.830 25.404 -1.728 1.00 0.00 C ATOM 91 CE1 TYR A 7 31.876 24.388 -3.476 1.00 0.00 C ATOM 92 CE2 TYR A 7 33.680 25.935 -3.019 1.00 0.00 C ATOM 93 CZ TYR A 7 32.580 25.561 -3.815 1.00 0.00 C ATOM 94 OH TYR A 7 32.309 26.156 -5.016 1.00 0.00 O ATOM 0 H TYR A 7 34.022 24.360 2.608 1.00 0.00 H new ATOM 0 HA TYR A 7 31.771 24.251 0.699 1.00 0.00 H new ATOM 0 HB2 TYR A 7 34.559 23.573 0.061 1.00 0.00 H new ATOM 0 HB3 TYR A 7 33.338 22.387 -0.358 1.00 0.00 H new ATOM 0 HD1 TYR A 7 31.564 22.910 -1.956 1.00 0.00 H new ATOM 0 HD2 TYR A 7 34.475 25.891 -1.012 1.00 0.00 H new ATOM 0 HE1 TYR A 7 31.144 23.971 -4.152 1.00 0.00 H new ATOM 0 HE2 TYR A 7 34.410 26.632 -3.403 1.00 0.00 H new ATOM 0 HH TYR A 7 32.866 26.956 -5.118 1.00 0.00 H new ATOM 104 N CYS A 8 31.198 22.150 1.877 1.00 0.00 N ATOM 105 CA CYS A 8 30.701 20.876 2.340 1.00 0.00 C ATOM 106 C CYS A 8 29.728 20.296 1.327 1.00 0.00 C ATOM 107 O CYS A 8 28.970 21.054 0.732 1.00 0.00 O ATOM 108 CB CYS A 8 30.162 20.982 3.768 1.00 0.00 C ATOM 109 SG CYS A 8 29.759 19.406 4.564 1.00 0.00 S ATOM 0 H CYS A 8 30.466 22.694 1.421 1.00 0.00 H new ATOM 0 HA CYS A 8 31.518 20.158 2.408 1.00 0.00 H new ATOM 0 HB2 CYS A 8 30.900 21.500 4.380 1.00 0.00 H new ATOM 0 HB3 CYS A 8 29.266 21.603 3.755 1.00 0.00 H new HETATM 114 N DPR A 9 29.652 19.004 0.996 1.00 0.00 N HETATM 115 CA DPR A 9 28.536 18.390 0.303 1.00 0.00 C HETATM 116 CB DPR A 9 28.702 16.876 0.416 1.00 0.00 C HETATM 117 CG DPR A 9 29.525 16.791 1.692 1.00 0.00 C HETATM 118 CD DPR A 9 30.500 17.950 1.505 1.00 0.00 C HETATM 119 C DPR A 9 28.352 18.850 -1.141 1.00 0.00 C HETATM 120 O DPR A 9 27.274 18.836 -1.729 1.00 0.00 O HETATM 0 HG3 DPR A 9 28.911 16.912 2.585 1.00 0.00 H new HETATM 0 HG2 DPR A 9 30.039 15.834 1.785 1.00 0.00 H new HETATM 0 HD3 DPR A 9 31.297 17.699 0.805 1.00 0.00 H new HETATM 0 HD2 DPR A 9 30.977 18.233 2.443 1.00 0.00 H new HETATM 0 HB3 DPR A 9 27.747 16.358 0.502 1.00 0.00 H new HETATM 0 HB2 DPR A 9 29.220 16.449 -0.443 1.00 0.00 H new HETATM 0 HA DPR A 9 27.613 18.715 0.783 1.00 0.00 H new HETATM 128 N DSG A 10 29.443 19.356 -1.720 1.00 0.00 N HETATM 129 CA DSG A 10 29.527 19.827 -3.085 1.00 0.00 C HETATM 130 C DSG A 10 29.220 21.309 -3.227 1.00 0.00 C HETATM 131 O DSG A 10 29.173 21.813 -4.351 1.00 0.00 O HETATM 132 CB DSG A 10 30.890 19.458 -3.656 1.00 0.00 C HETATM 133 CG DSG A 10 32.069 20.145 -2.979 1.00 0.00 C HETATM 134 OD1 DSG A 10 31.971 20.386 -1.781 1.00 0.00 O HETATM 135 ND2 DSG A 10 33.154 20.497 -3.687 1.00 0.00 N HETATM 0 HD22 DSG A 10 33.938 20.957 -3.224 1.00 0.00 H new HETATM 0 HD21 DSG A 10 33.194 20.305 -4.688 1.00 0.00 H new HETATM 0 HB3 DSG A 10 31.022 18.379 -3.578 1.00 0.00 H new HETATM 0 HB2 DSG A 10 30.903 19.705 -4.718 1.00 0.00 H new HETATM 0 HA DSG A 10 28.751 19.329 -3.666 1.00 0.00 H new ATOM 142 N LYS A 11 28.865 22.048 -2.169 1.00 0.00 N ATOM 143 CA LYS A 11 28.461 23.439 -2.181 1.00 0.00 C ATOM 144 C LYS A 11 28.925 24.178 -0.934 1.00 0.00 C ATOM 145 O LYS A 11 29.593 23.662 -0.032 1.00 0.00 O ATOM 146 CB LYS A 11 26.939 23.588 -2.269 1.00 0.00 C ATOM 147 CG LYS A 11 26.407 23.024 -3.582 1.00 0.00 C ATOM 148 CD LYS A 11 24.892 23.088 -3.739 1.00 0.00 C ATOM 149 CE LYS A 11 24.199 22.164 -2.744 1.00 0.00 C ATOM 150 NZ LYS A 11 22.932 21.701 -3.334 1.00 0.00 N ATOM 0 H LYS A 11 28.855 21.656 -1.228 1.00 0.00 H new ATOM 0 HA LYS A 11 28.931 23.872 -3.064 1.00 0.00 H new ATOM 0 HB2 LYS A 11 26.471 23.071 -1.431 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.668 24.640 -2.185 1.00 0.00 H new ATOM 0 HG2 LYS A 11 26.867 23.568 -4.407 1.00 0.00 H new ATOM 0 HG3 LYS A 11 26.723 21.985 -3.669 1.00 0.00 H new ATOM 0 HD2 LYS A 11 24.550 24.112 -3.588 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.616 22.806 -4.755 1.00 0.00 H new ATOM 0 HE2 LYS A 11 24.839 21.314 -2.509 1.00 0.00 H new ATOM 0 HE3 LYS A 11 24.010 22.690 -1.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 22.448 21.069 -2.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 22.324 22.520 -3.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 23.127 21.187 -4.217 1.00 0.00 H new ATOM 164 N TYR A 12 28.666 25.471 -0.751 1.00 0.00 N ATOM 165 CA TYR A 12 29.298 26.413 0.162 1.00 0.00 C ATOM 166 C TYR A 12 28.847 26.365 1.617 1.00 0.00 C ATOM 167 O TYR A 12 27.639 26.254 1.810 1.00 0.00 O ATOM 168 CB TYR A 12 29.199 27.810 -0.419 1.00 0.00 C ATOM 169 CG TYR A 12 30.517 28.540 -0.460 1.00 0.00 C ATOM 170 CD1 TYR A 12 31.490 28.224 -1.415 1.00 0.00 C ATOM 171 CD2 TYR A 12 30.727 29.645 0.381 1.00 0.00 C ATOM 172 CE1 TYR A 12 32.674 28.962 -1.520 1.00 0.00 C ATOM 173 CE2 TYR A 12 31.917 30.373 0.262 1.00 0.00 C ATOM 174 CZ TYR A 12 32.949 30.013 -0.624 1.00 0.00 C ATOM 175 OH TYR A 12 34.151 30.655 -0.686 1.00 0.00 O ATOM 0 H TYR A 12 27.934 25.928 -1.295 1.00 0.00 H new ATOM 0 HA TYR A 12 30.338 26.095 0.235 1.00 0.00 H new ATOM 0 HB2 TYR A 12 28.796 27.747 -1.430 1.00 0.00 H new ATOM 0 HB3 TYR A 12 28.490 28.391 0.171 1.00 0.00 H new ATOM 0 HD1 TYR A 12 31.323 27.393 -2.085 1.00 0.00 H new ATOM 0 HD2 TYR A 12 29.981 29.929 1.109 1.00 0.00 H new ATOM 0 HE1 TYR A 12 33.385 28.723 -2.297 1.00 0.00 H new ATOM 0 HE2 TYR A 12 32.049 31.250 0.878 1.00 0.00 H new ATOM 0 HH TYR A 12 34.183 31.356 -0.001 1.00 0.00 H new HETATM 185 N DVA A 13 29.722 26.402 2.619 1.00 0.00 N HETATM 186 CA DVA A 13 29.333 26.454 4.007 1.00 0.00 C HETATM 187 CB DVA A 13 30.356 27.147 4.899 1.00 0.00 C HETATM 188 CG1 DVA A 13 31.697 26.421 5.041 1.00 0.00 C HETATM 189 CG2 DVA A 13 30.596 28.483 4.219 1.00 0.00 C HETATM 190 C DVA A 13 29.043 25.079 4.594 1.00 0.00 C HETATM 191 O DVA A 13 29.315 24.124 3.871 1.00 0.00 O HETATM 0 HG23 DVA A 13 30.978 28.315 3.212 1.00 0.00 H new HETATM 0 HG22 DVA A 13 29.659 29.037 4.164 1.00 0.00 H new HETATM 0 HG21 DVA A 13 31.324 29.057 4.792 1.00 0.00 H new HETATM 0 HG13 DVA A 13 31.532 25.432 5.469 1.00 0.00 H new HETATM 0 HG12 DVA A 13 32.161 26.318 4.060 1.00 0.00 H new HETATM 0 HG11 DVA A 13 32.354 26.995 5.695 1.00 0.00 H new HETATM 0 HB DVA A 13 29.965 27.200 5.915 1.00 0.00 H new HETATM 0 HA DVA A 13 28.417 27.045 3.997 1.00 0.00 H new HETATM 0 H DVA A 13 30.610 26.808 2.323 1.00 0.00 H new HETATM 201 N DPR A 14 28.393 24.883 5.736 1.00 0.00 N HETATM 202 CA DPR A 14 28.210 23.597 6.386 1.00 0.00 C HETATM 203 CB DPR A 14 27.148 23.681 7.484 1.00 0.00 C HETATM 204 CG DPR A 14 26.501 25.013 7.109 1.00 0.00 C HETATM 205 CD DPR A 14 27.630 25.842 6.504 1.00 0.00 C HETATM 206 C DPR A 14 29.472 22.982 6.959 1.00 0.00 C HETATM 207 O DPR A 14 30.341 23.748 7.376 1.00 0.00 O HETATM 0 HG3 DPR A 14 25.689 24.871 6.396 1.00 0.00 H new HETATM 0 HG2 DPR A 14 26.074 25.505 7.983 1.00 0.00 H new HETATM 0 HD3 DPR A 14 28.240 26.311 7.276 1.00 0.00 H new HETATM 0 HD2 DPR A 14 27.244 26.643 5.873 1.00 0.00 H new HETATM 0 HB3 DPR A 14 26.444 22.849 7.450 1.00 0.00 H new HETATM 0 HB2 DPR A 14 27.580 23.692 8.485 1.00 0.00 H new HETATM 0 HA DPR A 14 27.883 22.935 5.584 1.00 0.00 H new TER 215 DPR A 14