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= -0.0089 X(o=-0.0089,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 28.924 21.722 7.084 1.00 0.00 N HETATM 2 CA DCY A 1 30.154 21.326 7.730 1.00 0.00 C HETATM 3 C DCY A 1 30.179 21.630 9.224 1.00 0.00 C HETATM 4 O DCY A 1 29.131 21.876 9.818 1.00 0.00 O HETATM 5 CB DCY A 1 30.423 19.847 7.465 1.00 0.00 C HETATM 6 SG DCY A 1 31.145 19.442 5.855 1.00 0.00 S HETATM 0 HB3 DCY A 1 31.090 19.475 8.243 1.00 0.00 H new HETATM 0 HB2 DCY A 1 29.483 19.304 7.565 1.00 0.00 H new HETATM 0 HA DCY A 1 30.953 21.927 7.295 1.00 0.00 H new ATOM 11 N ASN A 2 31.341 21.728 9.873 1.00 0.00 N ATOM 12 CA ASN A 2 31.422 22.010 11.291 1.00 0.00 C ATOM 13 C ASN A 2 32.085 23.320 11.707 1.00 0.00 C ATOM 14 O ASN A 2 32.275 23.611 12.883 1.00 0.00 O ATOM 15 CB ASN A 2 32.098 20.837 11.984 1.00 0.00 C ATOM 16 CG ASN A 2 31.342 19.521 11.901 1.00 0.00 C ATOM 17 OD1 ASN A 2 31.940 18.471 11.659 1.00 0.00 O ATOM 18 ND2 ASN A 2 30.016 19.472 12.075 1.00 0.00 N ATOM 0 H ASN A 2 32.248 21.612 9.422 1.00 0.00 H new ATOM 0 HA ASN A 2 30.387 22.145 11.607 1.00 0.00 H new ATOM 0 HB2 ASN A 2 33.088 20.698 11.549 1.00 0.00 H new ATOM 0 HB3 ASN A 2 32.244 21.090 13.034 1.00 0.00 H new ATOM 0 HD21 ASN A 2 29.525 18.580 12.006 1.00 0.00 H new ATOM 0 HD22 ASN A 2 29.496 20.326 12.276 1.00 0.00 H new HETATM 25 N DVA A 3 32.530 24.094 10.722 1.00 0.00 N HETATM 26 CA DVA A 3 33.094 25.403 10.982 1.00 0.00 C HETATM 27 CB DVA A 3 32.027 26.482 10.870 1.00 0.00 C HETATM 28 CG1 DVA A 3 31.138 26.431 9.629 1.00 0.00 C HETATM 29 CG2 DVA A 3 31.137 26.583 12.111 1.00 0.00 C HETATM 30 C DVA A 3 34.229 25.755 10.025 1.00 0.00 C HETATM 31 O DVA A 3 34.545 24.863 9.237 1.00 0.00 O HETATM 0 HG23 DVA A 3 30.628 25.633 12.272 1.00 0.00 H new HETATM 0 HG22 DVA A 3 31.751 26.817 12.981 1.00 0.00 H new HETATM 0 HG21 DVA A 3 30.398 27.371 11.966 1.00 0.00 H new HETATM 0 HG13 DVA A 3 31.755 26.527 8.735 1.00 0.00 H new HETATM 0 HG12 DVA A 3 30.605 25.480 9.602 1.00 0.00 H new HETATM 0 HG11 DVA A 3 30.419 27.249 9.663 1.00 0.00 H new HETATM 0 HB DVA A 3 32.640 27.378 10.775 1.00 0.00 H new HETATM 0 HA DVA A 3 33.493 25.361 11.995 1.00 0.00 H new HETATM 41 N DPR A 4 34.945 26.875 10.133 1.00 0.00 N HETATM 42 CA DPR A 4 35.868 27.380 9.128 1.00 0.00 C HETATM 43 CB DPR A 4 36.009 28.866 9.466 1.00 0.00 C HETATM 44 CG DPR A 4 36.320 28.618 10.943 1.00 0.00 C HETATM 45 CD DPR A 4 35.222 27.634 11.327 1.00 0.00 C HETATM 46 C DPR A 4 35.380 27.321 7.687 1.00 0.00 C HETATM 47 O DPR A 4 34.220 27.037 7.401 1.00 0.00 O HETATM 0 HG3 DPR A 4 37.315 28.198 11.087 1.00 0.00 H new HETATM 0 HG2 DPR A 4 36.273 29.535 11.531 1.00 0.00 H new HETATM 0 HD3 DPR A 4 34.331 28.157 11.674 1.00 0.00 H new HETATM 0 HD2 DPR A 4 35.546 26.983 12.139 1.00 0.00 H new HETATM 0 HB3 DPR A 4 36.811 29.367 8.925 1.00 0.00 H new HETATM 0 HB2 DPR A 4 35.101 29.445 9.298 1.00 0.00 H new HETATM 0 HA DPR A 4 36.770 26.769 9.164 1.00 0.00 H new ATOM 55 N ASP A 5 36.342 27.618 6.807 1.00 0.00 N ATOM 56 CA ASP A 5 36.260 27.529 5.364 1.00 0.00 C ATOM 57 C ASP A 5 34.940 27.973 4.766 1.00 0.00 C ATOM 58 O ASP A 5 34.220 28.814 5.313 1.00 0.00 O ATOM 59 CB ASP A 5 36.558 26.080 5.023 1.00 0.00 C ATOM 60 CG ASP A 5 37.116 25.870 3.619 1.00 0.00 C ATOM 61 OD1 ASP A 5 36.292 25.558 2.726 1.00 0.00 O ATOM 62 OD2 ASP A 5 38.267 26.317 3.398 1.00 0.00 O ATOM 0 H ASP A 5 37.256 27.948 7.116 1.00 0.00 H new ATOM 0 HA ASP A 5 36.976 28.225 4.927 1.00 0.00 H new ATOM 0 HB2 ASP A 5 37.271 25.687 5.748 1.00 0.00 H new ATOM 0 HB3 ASP A 5 35.643 25.498 5.129 1.00 0.00 H new ATOM 67 N VAL A 6 34.467 27.366 3.672 1.00 0.00 N ATOM 68 CA VAL A 6 33.173 27.603 3.065 1.00 0.00 C ATOM 69 C VAL A 6 32.662 26.366 2.339 1.00 0.00 C ATOM 70 O VAL A 6 31.488 26.406 1.966 1.00 0.00 O ATOM 71 CB VAL A 6 33.165 28.725 2.035 1.00 0.00 C ATOM 72 CG1 VAL A 6 33.152 30.112 2.682 1.00 0.00 C ATOM 73 CG2 VAL A 6 34.310 28.774 1.024 1.00 0.00 C ATOM 0 H VAL A 6 35.010 26.664 3.169 1.00 0.00 H new ATOM 0 HA VAL A 6 32.539 27.878 3.908 1.00 0.00 H new ATOM 0 HB VAL A 6 32.249 28.477 1.498 1.00 0.00 H new ATOM 0 HG11 VAL A 6 33.147 30.876 1.905 1.00 0.00 H new ATOM 0 HG12 VAL A 6 32.260 30.217 3.300 1.00 0.00 H new ATOM 0 HG13 VAL A 6 34.040 30.232 3.303 1.00 0.00 H new ATOM 0 HG21 VAL A 6 34.170 29.624 0.357 1.00 0.00 H new ATOM 0 HG22 VAL A 6 35.258 28.880 1.552 1.00 0.00 H new ATOM 0 HG23 VAL A 6 34.320 27.853 0.441 1.00 0.00 H new ATOM 83 N TYR A 7 33.418 25.298 2.075 1.00 0.00 N ATOM 84 CA TYR A 7 33.034 24.199 1.204 1.00 0.00 C ATOM 85 C TYR A 7 32.613 22.937 1.943 1.00 0.00 C ATOM 86 O TYR A 7 33.384 22.364 2.710 1.00 0.00 O ATOM 87 CB TYR A 7 34.148 23.988 0.177 1.00 0.00 C ATOM 88 CG TYR A 7 34.077 24.751 -1.128 1.00 0.00 C ATOM 89 CD1 TYR A 7 33.180 25.817 -1.256 1.00 0.00 C ATOM 90 CD2 TYR A 7 34.828 24.372 -2.245 1.00 0.00 C ATOM 91 CE1 TYR A 7 33.123 26.580 -2.426 1.00 0.00 C ATOM 92 CE2 TYR A 7 34.745 25.102 -3.434 1.00 0.00 C ATOM 93 CZ TYR A 7 33.917 26.234 -3.541 1.00 0.00 C ATOM 94 OH TYR A 7 33.911 27.019 -4.662 1.00 0.00 O ATOM 0 H TYR A 7 34.347 25.176 2.479 1.00 0.00 H new ATOM 0 HA TYR A 7 32.120 24.469 0.676 1.00 0.00 H new ATOM 0 HB2 TYR A 7 35.094 24.238 0.657 1.00 0.00 H new ATOM 0 HB3 TYR A 7 34.183 22.925 -0.061 1.00 0.00 H new ATOM 0 HD1 TYR A 7 32.519 26.055 -0.436 1.00 0.00 H new ATOM 0 HD2 TYR A 7 35.476 23.510 -2.189 1.00 0.00 H new ATOM 0 HE1 TYR A 7 32.469 27.438 -2.477 1.00 0.00 H new ATOM 0 HE2 TYR A 7 35.328 24.791 -4.288 1.00 0.00 H new ATOM 0 HH TYR A 7 34.514 26.636 -5.333 1.00 0.00 H new ATOM 104 N CYS A 8 31.390 22.464 1.722 1.00 0.00 N ATOM 105 CA CYS A 8 30.924 21.244 2.362 1.00 0.00 C ATOM 106 C CYS A 8 30.004 20.421 1.465 1.00 0.00 C ATOM 107 O CYS A 8 29.049 20.936 0.893 1.00 0.00 O ATOM 108 CB CYS A 8 30.214 21.519 3.689 1.00 0.00 C ATOM 109 SG CYS A 8 29.696 20.017 4.546 1.00 0.00 S ATOM 0 H CYS A 8 30.708 22.907 1.106 1.00 0.00 H new ATOM 0 HA CYS A 8 31.827 20.665 2.556 1.00 0.00 H new ATOM 0 HB2 CYS A 8 30.879 22.088 4.338 1.00 0.00 H new ATOM 0 HB3 CYS A 8 29.340 22.143 3.503 1.00 0.00 H new HETATM 114 N DPR A 9 30.314 19.178 1.112 1.00 0.00 N HETATM 115 CA DPR A 9 29.430 18.356 0.302 1.00 0.00 C HETATM 116 CB DPR A 9 29.990 16.928 0.333 1.00 0.00 C HETATM 117 CG DPR A 9 30.708 16.882 1.678 1.00 0.00 C HETATM 118 CD DPR A 9 31.310 18.285 1.664 1.00 0.00 C HETATM 119 C DPR A 9 29.222 18.724 -1.158 1.00 0.00 C HETATM 120 O DPR A 9 28.239 18.313 -1.770 1.00 0.00 O HETATM 0 HG3 DPR A 9 30.028 16.722 2.515 1.00 0.00 H new HETATM 0 HG2 DPR A 9 31.464 16.098 1.727 1.00 0.00 H new HETATM 0 HD3 DPR A 9 32.219 18.306 1.064 1.00 0.00 H new HETATM 0 HD2 DPR A 9 31.586 18.594 2.672 1.00 0.00 H new HETATM 0 HB3 DPR A 9 29.199 16.181 0.270 1.00 0.00 H new HETATM 0 HB2 DPR A 9 30.671 16.742 -0.497 1.00 0.00 H new HETATM 0 HA DPR A 9 28.448 18.501 0.752 1.00 0.00 H new HETATM 128 N DSG A 10 30.188 19.441 -1.721 1.00 0.00 N HETATM 129 CA DSG A 10 30.126 20.117 -3.002 1.00 0.00 C HETATM 130 C DSG A 10 29.119 21.254 -3.086 1.00 0.00 C HETATM 131 O DSG A 10 28.464 21.396 -4.120 1.00 0.00 O HETATM 132 CB DSG A 10 31.479 20.631 -3.486 1.00 0.00 C HETATM 133 CG DSG A 10 32.073 21.594 -2.473 1.00 0.00 C HETATM 134 OD1 DSG A 10 32.384 21.156 -1.373 1.00 0.00 O HETATM 135 ND2 DSG A 10 32.169 22.898 -2.770 1.00 0.00 N HETATM 0 HD22 DSG A 10 32.567 23.548 -2.092 1.00 0.00 H new HETATM 0 HD21 DSG A 10 31.844 23.240 -3.674 1.00 0.00 H new HETATM 0 HB3 DSG A 10 32.159 19.793 -3.643 1.00 0.00 H new HETATM 0 HB2 DSG A 10 31.362 21.131 -4.448 1.00 0.00 H new HETATM 0 HA DSG A 10 29.781 19.320 -3.661 1.00 0.00 H new ATOM 142 N LYS A 11 28.857 21.944 -1.973 1.00 0.00 N ATOM 143 CA LYS A 11 28.055 23.142 -1.845 1.00 0.00 C ATOM 144 C LYS A 11 28.783 24.135 -0.948 1.00 0.00 C ATOM 145 O LYS A 11 29.816 23.833 -0.355 1.00 0.00 O ATOM 146 CB LYS A 11 26.696 22.807 -1.236 1.00 0.00 C ATOM 147 CG LYS A 11 25.904 21.838 -2.099 1.00 0.00 C ATOM 148 CD LYS A 11 24.454 21.751 -1.639 1.00 0.00 C ATOM 149 CE LYS A 11 23.886 20.501 -2.284 1.00 0.00 C ATOM 150 NZ LYS A 11 23.159 19.711 -1.272 1.00 0.00 N ATOM 0 H LYS A 11 29.234 21.648 -1.073 1.00 0.00 H new ATOM 0 HA LYS A 11 27.899 23.576 -2.833 1.00 0.00 H new ATOM 0 HB2 LYS A 11 26.840 22.375 -0.246 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.123 23.725 -1.103 1.00 0.00 H new ATOM 0 HG2 LYS A 11 25.940 22.161 -3.140 1.00 0.00 H new ATOM 0 HG3 LYS A 11 26.362 20.850 -2.056 1.00 0.00 H new ATOM 0 HD2 LYS A 11 24.392 21.692 -0.552 1.00 0.00 H new ATOM 0 HD3 LYS A 11 23.894 22.636 -1.943 1.00 0.00 H new ATOM 0 HE2 LYS A 11 23.215 20.772 -3.099 1.00 0.00 H new ATOM 0 HE3 LYS A 11 24.690 19.905 -2.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 22.770 18.854 -1.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 23.811 19.441 -0.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 22.383 20.281 -0.879 1.00 0.00 H new ATOM 164 N TYR A 12 28.281 25.364 -0.921 1.00 0.00 N ATOM 165 CA TYR A 12 28.546 26.322 0.135 1.00 0.00 C ATOM 166 C TYR A 12 27.956 25.912 1.482 1.00 0.00 C ATOM 167 O TYR A 12 26.973 25.194 1.609 1.00 0.00 O ATOM 168 CB TYR A 12 28.033 27.660 -0.391 1.00 0.00 C ATOM 169 CG TYR A 12 28.983 28.577 -1.119 1.00 0.00 C ATOM 170 CD1 TYR A 12 29.550 28.181 -2.341 1.00 0.00 C ATOM 171 CD2 TYR A 12 29.423 29.761 -0.534 1.00 0.00 C ATOM 172 CE1 TYR A 12 30.573 28.964 -2.895 1.00 0.00 C ATOM 173 CE2 TYR A 12 30.484 30.526 -1.038 1.00 0.00 C ATOM 174 CZ TYR A 12 31.041 30.138 -2.265 1.00 0.00 C ATOM 175 OH TYR A 12 32.140 30.765 -2.791 1.00 0.00 O ATOM 0 H TYR A 12 27.666 25.726 -1.650 1.00 0.00 H new ATOM 0 HA TYR A 12 29.611 26.384 0.359 1.00 0.00 H new ATOM 0 HB2 TYR A 12 27.200 27.451 -1.062 1.00 0.00 H new ATOM 0 HB3 TYR A 12 27.629 28.213 0.457 1.00 0.00 H new ATOM 0 HD1 TYR A 12 29.205 27.290 -2.845 1.00 0.00 H new ATOM 0 HD2 TYR A 12 28.920 30.109 0.356 1.00 0.00 H new ATOM 0 HE1 TYR A 12 31.016 28.660 -3.832 1.00 0.00 H new ATOM 0 HE2 TYR A 12 30.859 31.384 -0.500 1.00 0.00 H new ATOM 0 HH TYR A 12 32.350 31.560 -2.258 1.00 0.00 H new HETATM 185 N DVA A 13 28.532 26.427 2.567 1.00 0.00 N HETATM 186 CA DVA A 13 28.017 26.352 3.919 1.00 0.00 C HETATM 187 CB DVA A 13 28.601 27.427 4.832 1.00 0.00 C HETATM 188 CG1 DVA A 13 30.066 27.305 5.264 1.00 0.00 C HETATM 189 CG2 DVA A 13 28.421 28.781 4.169 1.00 0.00 C HETATM 190 C DVA A 13 28.127 24.950 4.491 1.00 0.00 C HETATM 191 O DVA A 13 29.056 24.205 4.164 1.00 0.00 O HETATM 0 HG23 DVA A 13 28.940 28.789 3.210 1.00 0.00 H new HETATM 0 HG22 DVA A 13 27.359 28.969 4.009 1.00 0.00 H new HETATM 0 HG21 DVA A 13 28.834 29.559 4.811 1.00 0.00 H new HETATM 0 HG13 DVA A 13 30.208 26.372 5.809 1.00 0.00 H new HETATM 0 HG12 DVA A 13 30.707 27.312 4.382 1.00 0.00 H new HETATM 0 HG11 DVA A 13 30.326 28.145 5.909 1.00 0.00 H new HETATM 0 HB DVA A 13 28.041 27.294 5.758 1.00 0.00 H new HETATM 0 HA DVA A 13 26.951 26.572 3.864 1.00 0.00 H new HETATM 0 H DVA A 13 29.211 27.147 2.319 1.00 0.00 H new HETATM 201 N DPR A 14 27.283 24.486 5.412 1.00 0.00 N HETATM 202 CA DPR A 14 27.259 23.138 5.953 1.00 0.00 C HETATM 203 CB DPR A 14 25.888 22.770 6.512 1.00 0.00 C HETATM 204 CG DPR A 14 25.437 24.188 6.864 1.00 0.00 C HETATM 205 CD DPR A 14 26.088 25.160 5.869 1.00 0.00 C HETATM 206 C DPR A 14 28.372 22.941 6.954 1.00 0.00 C HETATM 207 O DPR A 14 28.896 23.892 7.526 1.00 0.00 O HETATM 0 HG3 DPR A 14 24.351 24.265 6.815 1.00 0.00 H new HETATM 0 HG2 DPR A 14 25.728 24.437 7.884 1.00 0.00 H new HETATM 0 HD3 DPR A 14 26.329 26.110 6.346 1.00 0.00 H new HETATM 0 HD2 DPR A 14 25.418 25.381 5.038 1.00 0.00 H new HETATM 0 HB3 DPR A 14 25.243 22.284 5.780 1.00 0.00 H new HETATM 0 HB2 DPR A 14 25.941 22.110 7.378 1.00 0.00 H new HETATM 0 HA DPR A 14 27.440 22.443 5.133 1.00 0.00 H new TER 215 DPR A 14