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= -0.064 X(o=-0.064,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 29.117 21.801 7.032 1.00 0.00 N HETATM 2 CA DCY A 1 30.045 20.949 7.762 1.00 0.00 C HETATM 3 C DCY A 1 30.182 21.324 9.230 1.00 0.00 C HETATM 4 O DCY A 1 29.185 21.798 9.764 1.00 0.00 O HETATM 5 CB DCY A 1 29.644 19.497 7.506 1.00 0.00 C HETATM 6 SG DCY A 1 30.603 18.803 6.126 1.00 0.00 S HETATM 0 HB3 DCY A 1 29.810 18.904 8.406 1.00 0.00 H new HETATM 0 HB2 DCY A 1 28.579 19.442 7.280 1.00 0.00 H new HETATM 0 HA DCY A 1 31.059 21.098 7.391 1.00 0.00 H new ATOM 11 N ASN A 2 31.375 21.301 9.834 1.00 0.00 N ATOM 12 CA ASN A 2 31.529 21.656 11.221 1.00 0.00 C ATOM 13 C ASN A 2 31.656 23.147 11.492 1.00 0.00 C ATOM 14 O ASN A 2 31.629 23.555 12.650 1.00 0.00 O ATOM 15 CB ASN A 2 32.791 20.940 11.701 1.00 0.00 C ATOM 16 CG ASN A 2 32.536 19.436 11.664 1.00 0.00 C ATOM 17 OD1 ASN A 2 33.290 18.626 11.118 1.00 0.00 O ATOM 18 ND2 ASN A 2 31.502 18.944 12.350 1.00 0.00 N ATOM 0 H ASN A 2 32.243 21.037 9.368 1.00 0.00 H new ATOM 0 HA ASN A 2 30.625 21.357 11.752 1.00 0.00 H new ATOM 0 HB2 ASN A 2 33.638 21.197 11.065 1.00 0.00 H new ATOM 0 HB3 ASN A 2 33.045 21.257 12.713 1.00 0.00 H new ATOM 0 HD21 ASN A 2 31.361 17.935 12.407 1.00 0.00 H new ATOM 0 HD22 ASN A 2 30.853 19.577 12.818 1.00 0.00 H new HETATM 25 N DVA A 3 31.835 24.002 10.480 1.00 0.00 N HETATM 26 CA DVA A 3 32.272 25.374 10.590 1.00 0.00 C HETATM 27 CB DVA A 3 31.125 26.385 10.484 1.00 0.00 C HETATM 28 CG1 DVA A 3 30.742 26.749 9.052 1.00 0.00 C HETATM 29 CG2 DVA A 3 29.832 26.014 11.207 1.00 0.00 C HETATM 30 C DVA A 3 33.477 25.686 9.711 1.00 0.00 C HETATM 31 O DVA A 3 33.763 24.864 8.844 1.00 0.00 O HETATM 0 HG23 DVA A 3 29.446 25.078 10.804 1.00 0.00 H new HETATM 0 HG22 DVA A 3 30.032 25.896 12.272 1.00 0.00 H new HETATM 0 HG21 DVA A 3 29.094 26.803 11.061 1.00 0.00 H new HETATM 0 HG13 DVA A 3 31.602 27.187 8.546 1.00 0.00 H new HETATM 0 HG12 DVA A 3 30.427 25.851 8.520 1.00 0.00 H new HETATM 0 HG11 DVA A 3 29.924 27.469 9.066 1.00 0.00 H new HETATM 0 HB DVA A 3 31.574 27.238 10.992 1.00 0.00 H new HETATM 0 HA DVA A 3 32.639 25.495 11.609 1.00 0.00 H new HETATM 41 N DPR A 4 34.263 26.722 9.974 1.00 0.00 N HETATM 42 CA DPR A 4 35.428 27.063 9.176 1.00 0.00 C HETATM 43 CB DPR A 4 35.935 28.430 9.614 1.00 0.00 C HETATM 44 CG DPR A 4 35.372 28.570 11.021 1.00 0.00 C HETATM 45 CD DPR A 4 34.120 27.695 11.034 1.00 0.00 C HETATM 46 C DPR A 4 35.297 26.980 7.663 1.00 0.00 C HETATM 47 O DPR A 4 34.351 27.473 7.044 1.00 0.00 O HETATM 0 HG3 DPR A 4 36.092 28.239 11.769 1.00 0.00 H new HETATM 0 HG2 DPR A 4 35.130 29.608 11.248 1.00 0.00 H new HETATM 0 HD3 DPR A 4 33.227 28.301 10.881 1.00 0.00 H new HETATM 0 HD2 DPR A 4 34.008 27.199 11.998 1.00 0.00 H new HETATM 0 HB3 DPR A 4 37.024 28.477 9.609 1.00 0.00 H new HETATM 0 HB2 DPR A 4 35.578 29.222 8.956 1.00 0.00 H new HETATM 0 HA DPR A 4 36.149 26.272 9.381 1.00 0.00 H new ATOM 55 N ASP A 5 36.425 26.633 7.042 1.00 0.00 N ATOM 56 CA ASP A 5 36.436 26.104 5.689 1.00 0.00 C ATOM 57 C ASP A 5 35.783 27.011 4.650 1.00 0.00 C ATOM 58 O ASP A 5 35.824 28.241 4.717 1.00 0.00 O ATOM 59 CB ASP A 5 35.844 24.700 5.733 1.00 0.00 C ATOM 60 CG ASP A 5 36.591 23.805 4.763 1.00 0.00 C ATOM 61 OD1 ASP A 5 37.634 23.218 5.138 1.00 0.00 O ATOM 62 OD2 ASP A 5 36.238 23.761 3.561 1.00 0.00 O ATOM 0 H ASP A 5 37.350 26.712 7.465 1.00 0.00 H new ATOM 0 HA ASP A 5 37.467 26.057 5.339 1.00 0.00 H new ATOM 0 HB2 ASP A 5 35.913 24.296 6.743 1.00 0.00 H new ATOM 0 HB3 ASP A 5 34.786 24.732 5.474 1.00 0.00 H new ATOM 67 N VAL A 6 35.375 26.424 3.524 1.00 0.00 N ATOM 68 CA VAL A 6 34.639 27.003 2.423 1.00 0.00 C ATOM 69 C VAL A 6 33.517 26.126 1.895 1.00 0.00 C ATOM 70 O VAL A 6 32.421 26.589 1.600 1.00 0.00 O ATOM 71 CB VAL A 6 35.540 27.489 1.289 1.00 0.00 C ATOM 72 CG1 VAL A 6 36.004 28.939 1.440 1.00 0.00 C ATOM 73 CG2 VAL A 6 36.752 26.591 1.055 1.00 0.00 C ATOM 0 H VAL A 6 35.576 25.438 3.354 1.00 0.00 H new ATOM 0 HA VAL A 6 34.160 27.880 2.859 1.00 0.00 H new ATOM 0 HB VAL A 6 34.894 27.436 0.413 1.00 0.00 H new ATOM 0 HG11 VAL A 6 36.639 29.208 0.596 1.00 0.00 H new ATOM 0 HG12 VAL A 6 35.136 29.598 1.466 1.00 0.00 H new ATOM 0 HG13 VAL A 6 36.568 29.046 2.367 1.00 0.00 H new ATOM 0 HG21 VAL A 6 37.350 26.993 0.237 1.00 0.00 H new ATOM 0 HG22 VAL A 6 37.357 26.552 1.961 1.00 0.00 H new ATOM 0 HG23 VAL A 6 36.416 25.586 0.800 1.00 0.00 H new ATOM 83 N TYR A 7 33.731 24.809 1.829 1.00 0.00 N ATOM 84 CA TYR A 7 32.707 23.985 1.204 1.00 0.00 C ATOM 85 C TYR A 7 32.584 22.565 1.734 1.00 0.00 C ATOM 86 O TYR A 7 33.565 22.067 2.280 1.00 0.00 O ATOM 87 CB TYR A 7 32.844 24.038 -0.317 1.00 0.00 C ATOM 88 CG TYR A 7 34.253 24.005 -0.842 1.00 0.00 C ATOM 89 CD1 TYR A 7 34.774 25.169 -1.418 1.00 0.00 C ATOM 90 CD2 TYR A 7 34.948 22.797 -0.991 1.00 0.00 C ATOM 91 CE1 TYR A 7 36.008 25.177 -2.076 1.00 0.00 C ATOM 92 CE2 TYR A 7 36.221 22.779 -1.572 1.00 0.00 C ATOM 93 CZ TYR A 7 36.765 23.984 -2.060 1.00 0.00 C ATOM 94 OH TYR A 7 38.005 24.015 -2.646 1.00 0.00 O ATOM 0 H TYR A 7 34.554 24.318 2.179 1.00 0.00 H new ATOM 0 HA TYR A 7 31.755 24.430 1.494 1.00 0.00 H new ATOM 0 HB2 TYR A 7 32.296 23.197 -0.743 1.00 0.00 H new ATOM 0 HB3 TYR A 7 32.362 24.947 -0.676 1.00 0.00 H new ATOM 0 HD1 TYR A 7 34.208 26.086 -1.353 1.00 0.00 H new ATOM 0 HD2 TYR A 7 34.498 21.874 -0.655 1.00 0.00 H new ATOM 0 HE1 TYR A 7 36.369 26.062 -2.578 1.00 0.00 H new ATOM 0 HE2 TYR A 7 36.778 21.856 -1.645 1.00 0.00 H new ATOM 0 HH TYR A 7 38.426 23.133 -2.568 1.00 0.00 H new ATOM 104 N CYS A 8 31.440 21.892 1.629 1.00 0.00 N ATOM 105 CA CYS A 8 31.175 20.577 2.200 1.00 0.00 C ATOM 106 C CYS A 8 30.045 19.948 1.407 1.00 0.00 C ATOM 107 O CYS A 8 28.964 20.523 1.398 1.00 0.00 O ATOM 108 CB CYS A 8 30.869 20.599 3.690 1.00 0.00 C ATOM 109 SG CYS A 8 29.751 19.331 4.355 1.00 0.00 S ATOM 0 H CYS A 8 30.639 22.266 1.121 1.00 0.00 H new ATOM 0 HA CYS A 8 32.084 19.980 2.123 1.00 0.00 H new ATOM 0 HB2 CYS A 8 31.815 20.523 4.225 1.00 0.00 H new ATOM 0 HB3 CYS A 8 30.446 21.575 3.929 1.00 0.00 H new HETATM 114 N DPR A 9 30.180 18.743 0.842 1.00 0.00 N HETATM 115 CA DPR A 9 28.993 18.150 0.255 1.00 0.00 C HETATM 116 CB DPR A 9 29.237 16.646 0.138 1.00 0.00 C HETATM 117 CG DPR A 9 30.753 16.483 0.291 1.00 0.00 C HETATM 118 CD DPR A 9 31.190 17.726 1.064 1.00 0.00 C HETATM 119 C DPR A 9 28.734 18.811 -1.084 1.00 0.00 C HETATM 120 O DPR A 9 27.600 18.745 -1.565 1.00 0.00 O HETATM 0 HG3 DPR A 9 31.002 15.570 0.832 1.00 0.00 H new HETATM 0 HG2 DPR A 9 31.247 16.424 -0.679 1.00 0.00 H new HETATM 0 HD3 DPR A 9 32.165 18.070 0.720 1.00 0.00 H new HETATM 0 HD2 DPR A 9 31.287 17.505 2.127 1.00 0.00 H new HETATM 0 HB3 DPR A 9 28.700 16.097 0.911 1.00 0.00 H new HETATM 0 HB2 DPR A 9 28.893 16.263 -0.823 1.00 0.00 H new HETATM 0 HA DPR A 9 28.104 18.304 0.867 1.00 0.00 H new HETATM 128 N DSG A 10 29.701 19.412 -1.786 1.00 0.00 N HETATM 129 CA DSG A 10 29.642 20.238 -2.975 1.00 0.00 C HETATM 130 C DSG A 10 29.028 21.631 -2.866 1.00 0.00 C HETATM 131 O DSG A 10 28.951 22.294 -3.903 1.00 0.00 O HETATM 132 CB DSG A 10 31.037 20.251 -3.571 1.00 0.00 C HETATM 133 CG DSG A 10 32.062 20.953 -2.681 1.00 0.00 C HETATM 134 OD1 DSG A 10 32.223 20.616 -1.508 1.00 0.00 O HETATM 135 ND2 DSG A 10 32.676 22.016 -3.191 1.00 0.00 N HETATM 0 HD22 DSG A 10 33.369 22.520 -2.637 1.00 0.00 H new HETATM 0 HD21 DSG A 10 32.454 22.328 -4.136 1.00 0.00 H new HETATM 0 HB3 DSG A 10 31.360 19.225 -3.747 1.00 0.00 H new HETATM 0 HB2 DSG A 10 31.007 20.747 -4.541 1.00 0.00 H new HETATM 0 HA DSG A 10 28.907 19.775 -3.633 1.00 0.00 H new ATOM 142 N LYS A 11 28.498 21.988 -1.693 1.00 0.00 N ATOM 143 CA LYS A 11 27.898 23.274 -1.437 1.00 0.00 C ATOM 144 C LYS A 11 28.639 24.027 -0.334 1.00 0.00 C ATOM 145 O LYS A 11 29.498 23.425 0.310 1.00 0.00 O ATOM 146 CB LYS A 11 26.458 23.044 -0.979 1.00 0.00 C ATOM 147 CG LYS A 11 25.362 22.473 -1.876 1.00 0.00 C ATOM 148 CD LYS A 11 24.020 22.300 -1.161 1.00 0.00 C ATOM 149 CE LYS A 11 22.843 21.889 -2.025 1.00 0.00 C ATOM 150 NZ LYS A 11 21.629 21.671 -1.235 1.00 0.00 N ATOM 0 H LYS A 11 28.480 21.367 -0.884 1.00 0.00 H new ATOM 0 HA LYS A 11 27.942 23.868 -2.350 1.00 0.00 H new ATOM 0 HB2 LYS A 11 26.515 22.387 -0.111 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.092 24.008 -0.626 1.00 0.00 H new ATOM 0 HG2 LYS A 11 25.226 23.131 -2.734 1.00 0.00 H new ATOM 0 HG3 LYS A 11 25.686 21.507 -2.263 1.00 0.00 H new ATOM 0 HD2 LYS A 11 24.145 21.554 -0.376 1.00 0.00 H new ATOM 0 HD3 LYS A 11 23.771 23.241 -0.670 1.00 0.00 H new ATOM 0 HE2 LYS A 11 22.655 22.660 -2.772 1.00 0.00 H new ATOM 0 HE3 LYS A 11 23.092 20.976 -2.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 20.850 21.392 -1.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 21.798 20.917 -0.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 21.375 22.549 -0.739 1.00 0.00 H new ATOM 164 N TYR A 12 28.434 25.346 -0.317 1.00 0.00 N ATOM 165 CA TYR A 12 29.276 26.317 0.347 1.00 0.00 C ATOM 166 C TYR A 12 28.735 26.604 1.736 1.00 0.00 C ATOM 167 O TYR A 12 27.541 26.808 1.932 1.00 0.00 O ATOM 168 CB TYR A 12 29.490 27.573 -0.505 1.00 0.00 C ATOM 169 CG TYR A 12 30.857 27.758 -1.123 1.00 0.00 C ATOM 170 CD1 TYR A 12 31.091 27.224 -2.390 1.00 0.00 C ATOM 171 CD2 TYR A 12 31.828 28.582 -0.525 1.00 0.00 C ATOM 172 CE1 TYR A 12 32.264 27.460 -3.129 1.00 0.00 C ATOM 173 CE2 TYR A 12 32.955 28.935 -1.279 1.00 0.00 C ATOM 174 CZ TYR A 12 33.215 28.299 -2.508 1.00 0.00 C ATOM 175 OH TYR A 12 34.287 28.645 -3.273 1.00 0.00 O ATOM 0 H TYR A 12 27.639 25.775 -0.790 1.00 0.00 H new ATOM 0 HA TYR A 12 30.274 25.896 0.472 1.00 0.00 H new ATOM 0 HB2 TYR A 12 28.753 27.567 -1.308 1.00 0.00 H new ATOM 0 HB3 TYR A 12 29.278 28.444 0.116 1.00 0.00 H new ATOM 0 HD1 TYR A 12 30.330 26.595 -2.827 1.00 0.00 H new ATOM 0 HD2 TYR A 12 31.708 28.933 0.489 1.00 0.00 H new ATOM 0 HE1 TYR A 12 32.427 27.029 -4.106 1.00 0.00 H new ATOM 0 HE2 TYR A 12 33.627 29.698 -0.916 1.00 0.00 H new ATOM 0 HH TYR A 12 34.884 29.225 -2.756 1.00 0.00 H new HETATM 185 N DVA A 13 29.636 26.680 2.727 1.00 0.00 N HETATM 186 CA DVA A 13 29.282 26.640 4.123 1.00 0.00 C HETATM 187 CB DVA A 13 30.342 27.495 4.809 1.00 0.00 C HETATM 188 CG1 DVA A 13 31.773 26.984 4.805 1.00 0.00 C HETATM 189 CG2 DVA A 13 30.180 28.994 4.522 1.00 0.00 C HETATM 190 C DVA A 13 29.114 25.226 4.661 1.00 0.00 C HETATM 191 O DVA A 13 29.625 24.225 4.168 1.00 0.00 O HETATM 0 HG23 DVA A 13 30.257 29.169 3.449 1.00 0.00 H new HETATM 0 HG22 DVA A 13 29.205 29.329 4.876 1.00 0.00 H new HETATM 0 HG21 DVA A 13 30.963 29.550 5.037 1.00 0.00 H new HETATM 0 HG13 DVA A 13 31.816 26.018 5.308 1.00 0.00 H new HETATM 0 HG12 DVA A 13 32.117 26.873 3.777 1.00 0.00 H new HETATM 0 HG11 DVA A 13 32.414 27.694 5.328 1.00 0.00 H new HETATM 0 HB DVA A 13 30.109 27.363 5.866 1.00 0.00 H new HETATM 0 HA DVA A 13 28.290 27.047 4.321 1.00 0.00 H new HETATM 0 H DVA A 13 30.451 27.212 2.423 1.00 0.00 H new HETATM 201 N DPR A 14 28.341 25.111 5.742 1.00 0.00 N HETATM 202 CA DPR A 14 28.084 23.814 6.340 1.00 0.00 C HETATM 203 CB DPR A 14 27.135 24.136 7.491 1.00 0.00 C HETATM 204 CG DPR A 14 27.272 25.614 7.871 1.00 0.00 C HETATM 205 CD DPR A 14 27.571 26.113 6.463 1.00 0.00 C HETATM 206 C DPR A 14 29.335 23.091 6.809 1.00 0.00 C HETATM 207 O DPR A 14 30.345 23.692 7.173 1.00 0.00 O HETATM 0 HG3 DPR A 14 26.363 26.038 8.298 1.00 0.00 H new HETATM 0 HG2 DPR A 14 28.077 25.807 8.580 1.00 0.00 H new HETATM 0 HD3 DPR A 14 28.127 27.049 6.509 1.00 0.00 H new HETATM 0 HD2 DPR A 14 26.640 26.320 5.935 1.00 0.00 H new HETATM 0 HB3 DPR A 14 26.107 23.918 7.200 1.00 0.00 H new HETATM 0 HB2 DPR A 14 27.363 23.506 8.351 1.00 0.00 H new HETATM 0 HA DPR A 14 27.663 23.115 5.617 1.00 0.00 H new TER 215 DPR A 14