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=-0.002) 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 29.039 21.987 6.944 1.00 0.00 N HETATM 2 CA DCY A 1 29.959 21.155 7.703 1.00 0.00 C HETATM 3 C DCY A 1 30.098 21.545 9.170 1.00 0.00 C HETATM 4 O DCY A 1 29.239 22.248 9.688 1.00 0.00 O HETATM 5 CB DCY A 1 29.833 19.653 7.462 1.00 0.00 C HETATM 6 SG DCY A 1 30.962 19.069 6.175 1.00 0.00 S HETATM 0 HB3 DCY A 1 30.037 19.120 8.391 1.00 0.00 H new HETATM 0 HB2 DCY A 1 28.808 19.417 7.177 1.00 0.00 H new HETATM 0 HA DCY A 1 30.927 21.397 7.265 1.00 0.00 H new ATOM 11 N ASN A 2 31.211 21.203 9.820 1.00 0.00 N ATOM 12 CA ASN A 2 31.396 21.332 11.247 1.00 0.00 C ATOM 13 C ASN A 2 32.001 22.652 11.707 1.00 0.00 C ATOM 14 O ASN A 2 32.220 22.798 12.911 1.00 0.00 O ATOM 15 CB ASN A 2 32.120 20.086 11.744 1.00 0.00 C ATOM 16 CG ASN A 2 31.224 18.871 11.534 1.00 0.00 C ATOM 17 OD1 ASN A 2 30.156 18.737 12.131 1.00 0.00 O ATOM 18 ND2 ASN A 2 31.586 18.025 10.561 1.00 0.00 N ATOM 0 H ASN A 2 32.027 20.818 9.344 1.00 0.00 H new ATOM 0 HA ASN A 2 30.416 21.385 11.721 1.00 0.00 H new ATOM 0 HB2 ASN A 2 33.060 19.958 11.207 1.00 0.00 H new ATOM 0 HB3 ASN A 2 32.369 20.192 12.800 1.00 0.00 H new ATOM 0 HD21 ASN A 2 30.972 17.252 10.303 1.00 0.00 H new ATOM 0 HD22 ASN A 2 32.475 18.153 10.078 1.00 0.00 H new HETATM 25 N DVA A 3 32.081 23.638 10.803 1.00 0.00 N HETATM 26 CA DVA A 3 32.593 24.982 10.940 1.00 0.00 C HETATM 27 CB DVA A 3 31.365 25.885 10.812 1.00 0.00 C HETATM 28 CG1 DVA A 3 30.448 25.774 9.596 1.00 0.00 C HETATM 29 CG2 DVA A 3 30.391 25.750 11.972 1.00 0.00 C HETATM 30 C DVA A 3 33.781 25.249 10.025 1.00 0.00 C HETATM 31 O DVA A 3 34.162 24.294 9.350 1.00 0.00 O HETATM 0 HG23 DVA A 3 30.035 24.721 12.031 1.00 0.00 H new HETATM 0 HG22 DVA A 3 30.894 26.013 12.902 1.00 0.00 H new HETATM 0 HG21 DVA A 3 29.544 26.418 11.816 1.00 0.00 H new HETATM 0 HG13 DVA A 3 31.018 25.982 8.690 1.00 0.00 H new HETATM 0 HG12 DVA A 3 30.036 24.766 9.542 1.00 0.00 H new HETATM 0 HG11 DVA A 3 29.635 26.494 9.686 1.00 0.00 H new HETATM 0 HB DVA A 3 31.913 26.825 10.749 1.00 0.00 H new HETATM 0 HA DVA A 3 33.060 25.186 11.904 1.00 0.00 H new HETATM 41 N DPR A 4 34.409 26.414 9.945 1.00 0.00 N HETATM 42 CA DPR A 4 35.538 26.675 9.076 1.00 0.00 C HETATM 43 CB DPR A 4 36.083 28.014 9.581 1.00 0.00 C HETATM 44 CG DPR A 4 35.441 28.282 10.933 1.00 0.00 C HETATM 45 CD DPR A 4 34.114 27.550 10.798 1.00 0.00 C HETATM 46 C DPR A 4 35.169 26.658 7.592 1.00 0.00 C HETATM 47 O DPR A 4 34.036 26.341 7.229 1.00 0.00 O HETATM 0 HG3 DPR A 4 36.041 27.892 11.755 1.00 0.00 H new HETATM 0 HG2 DPR A 4 35.303 29.348 11.116 1.00 0.00 H new HETATM 0 HD3 DPR A 4 33.351 28.190 10.356 1.00 0.00 H new HETATM 0 HD2 DPR A 4 33.737 27.229 11.769 1.00 0.00 H new HETATM 0 HB3 DPR A 4 37.169 27.978 9.672 1.00 0.00 H new HETATM 0 HB2 DPR A 4 35.848 28.814 8.879 1.00 0.00 H new HETATM 0 HA DPR A 4 36.298 25.895 9.122 1.00 0.00 H new ATOM 55 N ASP A 5 36.239 26.810 6.814 1.00 0.00 N ATOM 56 CA ASP A 5 36.289 26.461 5.413 1.00 0.00 C ATOM 57 C ASP A 5 35.357 27.248 4.507 1.00 0.00 C ATOM 58 O ASP A 5 34.805 28.277 4.896 1.00 0.00 O ATOM 59 CB ASP A 5 36.069 24.950 5.344 1.00 0.00 C ATOM 60 CG ASP A 5 36.739 24.179 4.218 1.00 0.00 C ATOM 61 OD1 ASP A 5 37.040 24.776 3.168 1.00 0.00 O ATOM 62 OD2 ASP A 5 36.919 22.941 4.381 1.00 0.00 O ATOM 0 H ASP A 5 37.118 27.192 7.161 1.00 0.00 H new ATOM 0 HA ASP A 5 37.262 26.742 5.010 1.00 0.00 H new ATOM 0 HB2 ASP A 5 36.405 24.521 6.288 1.00 0.00 H new ATOM 0 HB3 ASP A 5 34.996 24.772 5.277 1.00 0.00 H new ATOM 67 N VAL A 6 35.184 26.769 3.269 1.00 0.00 N ATOM 68 CA VAL A 6 34.295 27.433 2.340 1.00 0.00 C ATOM 69 C VAL A 6 33.339 26.378 1.814 1.00 0.00 C ATOM 70 O VAL A 6 32.281 26.822 1.372 1.00 0.00 O ATOM 71 CB VAL A 6 35.033 28.217 1.253 1.00 0.00 C ATOM 72 CG1 VAL A 6 35.526 29.521 1.854 1.00 0.00 C ATOM 73 CG2 VAL A 6 36.284 27.552 0.673 1.00 0.00 C ATOM 0 H VAL A 6 35.645 25.936 2.902 1.00 0.00 H new ATOM 0 HA VAL A 6 33.727 28.214 2.845 1.00 0.00 H new ATOM 0 HB VAL A 6 34.304 28.314 0.449 1.00 0.00 H new ATOM 0 HG11 VAL A 6 36.056 30.095 1.094 1.00 0.00 H new ATOM 0 HG12 VAL A 6 34.676 30.098 2.218 1.00 0.00 H new ATOM 0 HG13 VAL A 6 36.201 29.307 2.683 1.00 0.00 H new ATOM 0 HG21 VAL A 6 36.721 28.200 -0.087 1.00 0.00 H new ATOM 0 HG22 VAL A 6 37.010 27.385 1.469 1.00 0.00 H new ATOM 0 HG23 VAL A 6 36.013 26.597 0.223 1.00 0.00 H new ATOM 83 N TYR A 7 33.614 25.070 1.849 1.00 0.00 N ATOM 84 CA TYR A 7 32.781 24.043 1.244 1.00 0.00 C ATOM 85 C TYR A 7 32.456 22.991 2.287 1.00 0.00 C ATOM 86 O TYR A 7 33.265 22.682 3.158 1.00 0.00 O ATOM 87 CB TYR A 7 33.517 23.361 0.095 1.00 0.00 C ATOM 88 CG TYR A 7 33.365 24.054 -1.240 1.00 0.00 C ATOM 89 CD1 TYR A 7 32.333 23.729 -2.118 1.00 0.00 C ATOM 90 CD2 TYR A 7 34.331 24.981 -1.656 1.00 0.00 C ATOM 91 CE1 TYR A 7 32.134 24.499 -3.281 1.00 0.00 C ATOM 92 CE2 TYR A 7 34.246 25.671 -2.874 1.00 0.00 C ATOM 93 CZ TYR A 7 33.046 25.514 -3.610 1.00 0.00 C ATOM 94 OH TYR A 7 32.953 26.173 -4.800 1.00 0.00 O ATOM 0 H TYR A 7 34.442 24.695 2.311 1.00 0.00 H new ATOM 0 HA TYR A 7 31.873 24.512 0.865 1.00 0.00 H new ATOM 0 HB2 TYR A 7 34.577 23.302 0.342 1.00 0.00 H new ATOM 0 HB3 TYR A 7 33.154 22.337 0.003 1.00 0.00 H new ATOM 0 HD1 TYR A 7 31.687 22.889 -1.908 1.00 0.00 H new ATOM 0 HD2 TYR A 7 35.176 25.172 -1.011 1.00 0.00 H new ATOM 0 HE1 TYR A 7 31.282 24.309 -3.917 1.00 0.00 H new ATOM 0 HE2 TYR A 7 35.055 26.291 -3.233 1.00 0.00 H new ATOM 0 HH TYR A 7 33.665 26.844 -4.859 1.00 0.00 H new ATOM 104 N CYS A 8 31.322 22.300 2.125 1.00 0.00 N ATOM 105 CA CYS A 8 31.040 20.974 2.614 1.00 0.00 C ATOM 106 C CYS A 8 30.181 20.301 1.544 1.00 0.00 C ATOM 107 O CYS A 8 29.214 20.910 1.108 1.00 0.00 O ATOM 108 CB CYS A 8 30.321 21.052 3.953 1.00 0.00 C ATOM 109 SG CYS A 8 29.795 19.427 4.547 1.00 0.00 S ATOM 0 H CYS A 8 30.533 22.692 1.612 1.00 0.00 H new ATOM 0 HA CYS A 8 31.949 20.398 2.787 1.00 0.00 H new ATOM 0 HB2 CYS A 8 30.980 21.510 4.690 1.00 0.00 H new ATOM 0 HB3 CYS A 8 29.450 21.701 3.858 1.00 0.00 H new HETATM 114 N DPR A 9 30.487 19.080 1.101 1.00 0.00 N HETATM 115 CA DPR A 9 29.499 18.185 0.532 1.00 0.00 C HETATM 116 CB DPR A 9 30.228 16.892 0.190 1.00 0.00 C HETATM 117 CG DPR A 9 31.111 16.862 1.436 1.00 0.00 C HETATM 118 CD DPR A 9 31.633 18.291 1.505 1.00 0.00 C HETATM 119 C DPR A 9 28.863 18.763 -0.726 1.00 0.00 C HETATM 120 O DPR A 9 27.652 18.828 -0.947 1.00 0.00 O HETATM 0 HG3 DPR A 9 30.545 16.593 2.328 1.00 0.00 H new HETATM 0 HG2 DPR A 9 31.921 16.138 1.342 1.00 0.00 H new HETATM 0 HD3 DPR A 9 32.482 18.443 0.838 1.00 0.00 H new HETATM 0 HD2 DPR A 9 31.967 18.550 2.510 1.00 0.00 H new HETATM 0 HB3 DPR A 9 29.565 16.030 0.109 1.00 0.00 H new HETATM 0 HB2 DPR A 9 30.794 16.948 -0.740 1.00 0.00 H new HETATM 0 HA DPR A 9 28.692 18.024 1.247 1.00 0.00 H new HETATM 128 N DSG A 10 29.677 19.273 -1.651 1.00 0.00 N HETATM 129 CA DSG A 10 29.344 19.760 -2.973 1.00 0.00 C HETATM 130 C DSG A 10 28.817 21.183 -3.012 1.00 0.00 C HETATM 131 O DSG A 10 28.529 21.582 -4.138 1.00 0.00 O HETATM 132 CB DSG A 10 30.481 19.444 -3.951 1.00 0.00 C HETATM 133 CG DSG A 10 31.829 20.039 -3.570 1.00 0.00 C HETATM 134 OD1 DSG A 10 32.394 19.802 -2.510 1.00 0.00 O HETATM 135 ND2 DSG A 10 32.191 21.124 -4.243 1.00 0.00 N HETATM 0 HD22 DSG A 10 33.083 21.576 -4.040 1.00 0.00 H new HETATM 0 HD21 DSG A 10 31.578 21.506 -4.963 1.00 0.00 H new HETATM 0 HB3 DSG A 10 30.585 18.362 -4.029 1.00 0.00 H new HETATM 0 HB2 DSG A 10 30.204 19.809 -4.940 1.00 0.00 H new HETATM 0 HA DSG A 10 28.471 19.208 -3.322 1.00 0.00 H new ATOM 142 N LYS A 11 28.770 21.952 -1.917 1.00 0.00 N ATOM 143 CA LYS A 11 28.173 23.274 -1.813 1.00 0.00 C ATOM 144 C LYS A 11 28.751 24.092 -0.673 1.00 0.00 C ATOM 145 O LYS A 11 29.482 23.497 0.120 1.00 0.00 O ATOM 146 CB LYS A 11 26.692 23.165 -1.473 1.00 0.00 C ATOM 147 CG LYS A 11 25.869 22.428 -2.529 1.00 0.00 C ATOM 148 CD LYS A 11 24.414 22.402 -2.073 1.00 0.00 C ATOM 149 CE LYS A 11 23.485 21.683 -3.042 1.00 0.00 C ATOM 150 NZ LYS A 11 22.161 21.544 -2.417 1.00 0.00 N ATOM 0 H LYS A 11 29.173 21.643 -1.033 1.00 0.00 H new ATOM 0 HA LYS A 11 28.366 23.745 -2.777 1.00 0.00 H new ATOM 0 HB2 LYS A 11 26.585 22.650 -0.518 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.284 24.167 -1.342 1.00 0.00 H new ATOM 0 HG2 LYS A 11 25.955 22.928 -3.494 1.00 0.00 H new ATOM 0 HG3 LYS A 11 26.243 21.413 -2.661 1.00 0.00 H new ATOM 0 HD2 LYS A 11 24.356 21.917 -1.099 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.065 23.426 -1.940 1.00 0.00 H new ATOM 0 HE2 LYS A 11 23.405 22.243 -3.974 1.00 0.00 H new ATOM 0 HE3 LYS A 11 23.888 20.702 -3.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 21.518 21.054 -3.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 22.248 20.993 -1.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 21.780 22.487 -2.198 1.00 0.00 H new ATOM 164 N TYR A 12 28.371 25.368 -0.616 1.00 0.00 N ATOM 165 CA TYR A 12 29.096 26.372 0.145 1.00 0.00 C ATOM 166 C TYR A 12 28.606 26.473 1.583 1.00 0.00 C ATOM 167 O TYR A 12 27.426 26.341 1.891 1.00 0.00 O ATOM 168 CB TYR A 12 29.042 27.742 -0.528 1.00 0.00 C ATOM 169 CG TYR A 12 30.336 28.434 -0.872 1.00 0.00 C ATOM 170 CD1 TYR A 12 30.943 28.113 -2.096 1.00 0.00 C ATOM 171 CD2 TYR A 12 30.787 29.538 -0.142 1.00 0.00 C ATOM 172 CE1 TYR A 12 32.015 28.905 -2.537 1.00 0.00 C ATOM 173 CE2 TYR A 12 31.828 30.349 -0.606 1.00 0.00 C ATOM 174 CZ TYR A 12 32.498 30.006 -1.804 1.00 0.00 C ATOM 175 OH TYR A 12 33.464 30.806 -2.345 1.00 0.00 O ATOM 0 H TYR A 12 27.549 25.730 -1.099 1.00 0.00 H new ATOM 0 HA TYR A 12 30.134 26.041 0.169 1.00 0.00 H new ATOM 0 HB2 TYR A 12 28.470 27.634 -1.450 1.00 0.00 H new ATOM 0 HB3 TYR A 12 28.475 28.407 0.123 1.00 0.00 H new ATOM 0 HD1 TYR A 12 30.594 27.277 -2.684 1.00 0.00 H new ATOM 0 HD2 TYR A 12 30.320 29.770 0.804 1.00 0.00 H new ATOM 0 HE1 TYR A 12 32.488 28.660 -3.476 1.00 0.00 H new ATOM 0 HE2 TYR A 12 32.118 31.231 -0.054 1.00 0.00 H new ATOM 0 HH TYR A 12 33.688 31.522 -1.714 1.00 0.00 H new HETATM 185 N DVA A 13 29.545 26.622 2.530 1.00 0.00 N HETATM 186 CA DVA A 13 29.260 26.817 3.937 1.00 0.00 C HETATM 187 CB DVA A 13 30.394 27.575 4.619 1.00 0.00 C HETATM 188 CG1 DVA A 13 31.647 26.740 4.882 1.00 0.00 C HETATM 189 CG2 DVA A 13 30.863 28.826 3.895 1.00 0.00 C HETATM 190 C DVA A 13 29.000 25.422 4.486 1.00 0.00 C HETATM 191 O DVA A 13 29.372 24.452 3.819 1.00 0.00 O HETATM 0 HG23 DVA A 13 31.223 28.558 2.901 1.00 0.00 H new HETATM 0 HG22 DVA A 13 30.033 29.526 3.804 1.00 0.00 H new HETATM 0 HG21 DVA A 13 31.670 29.292 4.460 1.00 0.00 H new HETATM 0 HG13 DVA A 13 31.395 25.899 5.528 1.00 0.00 H new HETATM 0 HG12 DVA A 13 32.040 26.366 3.937 1.00 0.00 H new HETATM 0 HG11 DVA A 13 32.401 27.359 5.369 1.00 0.00 H new HETATM 0 HB DVA A 13 29.913 27.850 5.558 1.00 0.00 H new HETATM 0 HA DVA A 13 28.388 27.445 4.122 1.00 0.00 H new HETATM 0 H DVA A 13 30.414 26.978 2.132 1.00 0.00 H new HETATM 201 N DPR A 14 28.357 25.304 5.650 1.00 0.00 N HETATM 202 CA DPR A 14 27.995 24.037 6.239 1.00 0.00 C HETATM 203 CB DPR A 14 27.054 24.304 7.410 1.00 0.00 C HETATM 204 CG DPR A 14 26.662 25.763 7.221 1.00 0.00 C HETATM 205 CD DPR A 14 27.666 26.418 6.271 1.00 0.00 C HETATM 206 C DPR A 14 29.217 23.290 6.760 1.00 0.00 C HETATM 207 O DPR A 14 30.294 23.863 6.949 1.00 0.00 O HETATM 0 HG3 DPR A 14 25.654 25.834 6.814 1.00 0.00 H new HETATM 0 HG2 DPR A 14 26.656 26.280 8.180 1.00 0.00 H new HETATM 0 HD3 DPR A 14 28.359 27.065 6.810 1.00 0.00 H new HETATM 0 HD2 DPR A 14 27.164 27.038 5.528 1.00 0.00 H new HETATM 0 HB3 DPR A 14 26.184 23.648 7.384 1.00 0.00 H new HETATM 0 HB2 DPR A 14 27.548 24.141 8.368 1.00 0.00 H new HETATM 0 HA DPR A 14 27.519 23.423 5.474 1.00 0.00 H new TER 215 DPR A 14