USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, 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 13 DVA H : 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= -0.0137 X(o=-0.014,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 29.457 21.504 6.851 1.00 0.00 N HETATM 2 CA DCY A 1 30.620 21.023 7.574 1.00 0.00 C HETATM 3 C DCY A 1 30.628 21.437 9.049 1.00 0.00 C HETATM 4 O DCY A 1 29.599 21.567 9.690 1.00 0.00 O HETATM 5 CB DCY A 1 30.795 19.516 7.439 1.00 0.00 C HETATM 6 SG DCY A 1 31.808 19.043 6.022 1.00 0.00 S HETATM 0 HB3 DCY A 1 31.250 19.126 8.349 1.00 0.00 H new HETATM 0 HB2 DCY A 1 29.814 19.049 7.348 1.00 0.00 H new HETATM 0 HA DCY A 1 31.474 21.509 7.103 1.00 0.00 H new ATOM 11 N ASN A 2 31.834 21.637 9.593 1.00 0.00 N ATOM 12 CA ASN A 2 31.991 21.667 11.035 1.00 0.00 C ATOM 13 C ASN A 2 32.306 23.052 11.584 1.00 0.00 C ATOM 14 O ASN A 2 32.693 23.102 12.753 1.00 0.00 O ATOM 15 CB ASN A 2 33.082 20.651 11.360 1.00 0.00 C ATOM 16 CG ASN A 2 32.699 19.220 10.991 1.00 0.00 C ATOM 17 OD1 ASN A 2 31.776 18.593 11.513 1.00 0.00 O ATOM 18 ND2 ASN A 2 33.475 18.670 10.061 1.00 0.00 N ATOM 0 H ASN A 2 32.694 21.777 9.062 1.00 0.00 H new ATOM 0 HA ASN A 2 31.050 21.409 11.521 1.00 0.00 H new ATOM 0 HB2 ASN A 2 33.994 20.925 10.830 1.00 0.00 H new ATOM 0 HB3 ASN A 2 33.307 20.697 12.426 1.00 0.00 H new ATOM 0 HD21 ASN A 2 33.312 17.708 9.765 1.00 0.00 H new ATOM 0 HD22 ASN A 2 34.233 19.211 9.644 1.00 0.00 H new HETATM 25 N DVA A 3 31.955 24.029 10.755 1.00 0.00 N HETATM 26 CA DVA A 3 32.215 25.440 10.949 1.00 0.00 C HETATM 27 CB DVA A 3 30.953 26.227 11.295 1.00 0.00 C HETATM 28 CG1 DVA A 3 29.797 25.897 10.350 1.00 0.00 C HETATM 29 CG2 DVA A 3 30.467 25.857 12.702 1.00 0.00 C HETATM 30 C DVA A 3 32.995 25.982 9.761 1.00 0.00 C HETATM 31 O DVA A 3 32.703 25.553 8.650 1.00 0.00 O HETATM 0 HG23 DVA A 3 30.244 24.791 12.741 1.00 0.00 H new HETATM 0 HG22 DVA A 3 31.244 26.092 13.429 1.00 0.00 H new HETATM 0 HG21 DVA A 3 29.567 26.425 12.937 1.00 0.00 H new HETATM 0 HG13 DVA A 3 30.082 26.143 9.327 1.00 0.00 H new HETATM 0 HG12 DVA A 3 29.565 24.834 10.417 1.00 0.00 H new HETATM 0 HG11 DVA A 3 28.919 26.479 10.632 1.00 0.00 H new HETATM 0 HB DVA A 3 31.220 27.281 11.216 1.00 0.00 H new HETATM 0 HA DVA A 3 32.845 25.571 11.829 1.00 0.00 H new HETATM 41 N DPR A 4 33.949 26.879 10.038 1.00 0.00 N HETATM 42 CA DPR A 4 34.718 27.359 8.912 1.00 0.00 C HETATM 43 CB DPR A 4 35.940 28.029 9.528 1.00 0.00 C HETATM 44 CG DPR A 4 35.399 28.556 10.847 1.00 0.00 C HETATM 45 CD DPR A 4 34.347 27.525 11.266 1.00 0.00 C HETATM 46 C DPR A 4 33.965 28.190 7.880 1.00 0.00 C HETATM 47 O DPR A 4 32.973 28.789 8.289 1.00 0.00 O HETATM 0 HG3 DPR A 4 36.188 28.644 11.593 1.00 0.00 H new HETATM 0 HG2 DPR A 4 34.960 29.547 10.729 1.00 0.00 H new HETATM 0 HD3 DPR A 4 33.498 28.003 11.754 1.00 0.00 H new HETATM 0 HD2 DPR A 4 34.759 26.806 11.975 1.00 0.00 H new HETATM 0 HB3 DPR A 4 36.757 27.323 9.678 1.00 0.00 H new HETATM 0 HB2 DPR A 4 36.324 28.831 8.898 1.00 0.00 H new HETATM 0 HA DPR A 4 35.003 26.528 8.268 1.00 0.00 H new ATOM 55 N ASP A 5 34.431 28.226 6.631 1.00 0.00 N ATOM 56 CA ASP A 5 33.863 29.011 5.539 1.00 0.00 C ATOM 57 C ASP A 5 34.065 28.456 4.137 1.00 0.00 C ATOM 58 O ASP A 5 33.891 29.187 3.168 1.00 0.00 O ATOM 59 CB ASP A 5 34.335 30.452 5.639 1.00 0.00 C ATOM 60 CG ASP A 5 35.823 30.778 5.573 1.00 0.00 C ATOM 61 OD1 ASP A 5 36.249 31.894 5.952 1.00 0.00 O ATOM 62 OD2 ASP A 5 36.597 29.970 5.024 1.00 0.00 O ATOM 0 H ASP A 5 35.247 27.687 6.343 1.00 0.00 H new ATOM 0 HA ASP A 5 32.784 28.952 5.679 1.00 0.00 H new ATOM 0 HB2 ASP A 5 33.846 31.008 4.839 1.00 0.00 H new ATOM 0 HB3 ASP A 5 33.958 30.851 6.581 1.00 0.00 H new ATOM 67 N VAL A 6 34.468 27.188 3.970 1.00 0.00 N ATOM 68 CA VAL A 6 34.778 26.583 2.694 1.00 0.00 C ATOM 69 C VAL A 6 33.723 25.562 2.263 1.00 0.00 C ATOM 70 O VAL A 6 32.606 25.592 2.781 1.00 0.00 O ATOM 71 CB VAL A 6 36.158 25.945 2.792 1.00 0.00 C ATOM 72 CG1 VAL A 6 37.295 26.955 2.707 1.00 0.00 C ATOM 73 CG2 VAL A 6 36.314 24.876 3.874 1.00 0.00 C ATOM 0 H VAL A 6 34.587 26.546 4.753 1.00 0.00 H new ATOM 0 HA VAL A 6 34.776 27.355 1.925 1.00 0.00 H new ATOM 0 HB VAL A 6 36.247 25.352 1.882 1.00 0.00 H new ATOM 0 HG11 VAL A 6 38.250 26.435 2.783 1.00 0.00 H new ATOM 0 HG12 VAL A 6 37.244 27.481 1.754 1.00 0.00 H new ATOM 0 HG13 VAL A 6 37.206 27.672 3.523 1.00 0.00 H new ATOM 0 HG21 VAL A 6 37.332 24.488 3.858 1.00 0.00 H new ATOM 0 HG22 VAL A 6 36.108 25.314 4.851 1.00 0.00 H new ATOM 0 HG23 VAL A 6 35.613 24.063 3.686 1.00 0.00 H new ATOM 83 N TYR A 7 33.968 24.719 1.260 1.00 0.00 N ATOM 84 CA TYR A 7 33.051 23.740 0.721 1.00 0.00 C ATOM 85 C TYR A 7 32.803 22.576 1.664 1.00 0.00 C ATOM 86 O TYR A 7 33.709 21.982 2.234 1.00 0.00 O ATOM 87 CB TYR A 7 33.351 23.259 -0.698 1.00 0.00 C ATOM 88 CG TYR A 7 34.526 22.318 -0.855 1.00 0.00 C ATOM 89 CD1 TYR A 7 35.796 22.844 -1.088 1.00 0.00 C ATOM 90 CD2 TYR A 7 34.335 20.945 -0.626 1.00 0.00 C ATOM 91 CE1 TYR A 7 36.851 21.952 -1.317 1.00 0.00 C ATOM 92 CE2 TYR A 7 35.413 20.063 -0.710 1.00 0.00 C ATOM 93 CZ TYR A 7 36.679 20.576 -1.047 1.00 0.00 C ATOM 94 OH TYR A 7 37.780 19.767 -1.027 1.00 0.00 O ATOM 0 H TYR A 7 34.868 24.708 0.780 1.00 0.00 H new ATOM 0 HA TYR A 7 32.122 24.303 0.630 1.00 0.00 H new ATOM 0 HB2 TYR A 7 32.461 22.763 -1.086 1.00 0.00 H new ATOM 0 HB3 TYR A 7 33.527 24.133 -1.325 1.00 0.00 H new ATOM 0 HD1 TYR A 7 35.962 23.911 -1.092 1.00 0.00 H new ATOM 0 HD2 TYR A 7 33.351 20.571 -0.384 1.00 0.00 H new ATOM 0 HE1 TYR A 7 37.794 22.315 -1.699 1.00 0.00 H new ATOM 0 HE2 TYR A 7 35.278 19.008 -0.520 1.00 0.00 H new ATOM 0 HH TYR A 7 37.507 18.847 -0.827 1.00 0.00 H new ATOM 104 N CYS A 8 31.538 22.188 1.835 1.00 0.00 N ATOM 105 CA CYS A 8 31.170 20.849 2.259 1.00 0.00 C ATOM 106 C CYS A 8 29.907 20.288 1.625 1.00 0.00 C ATOM 107 O CYS A 8 28.895 20.994 1.688 1.00 0.00 O ATOM 108 CB CYS A 8 30.968 20.927 3.769 1.00 0.00 C ATOM 109 SG CYS A 8 30.581 19.286 4.406 1.00 0.00 S ATOM 0 H CYS A 8 30.739 22.803 1.680 1.00 0.00 H new ATOM 0 HA CYS A 8 31.965 20.172 1.945 1.00 0.00 H new ATOM 0 HB2 CYS A 8 31.868 21.312 4.248 1.00 0.00 H new ATOM 0 HB3 CYS A 8 30.160 21.620 4.004 1.00 0.00 H new HETATM 114 N DPR A 9 29.886 19.062 1.084 1.00 0.00 N HETATM 115 CA DPR A 9 28.601 18.514 0.726 1.00 0.00 C HETATM 116 CB DPR A 9 28.884 17.024 0.604 1.00 0.00 C HETATM 117 CG DPR A 9 30.397 16.843 0.417 1.00 0.00 C HETATM 118 CD DPR A 9 30.885 18.029 1.244 1.00 0.00 C HETATM 119 C DPR A 9 28.215 18.954 -0.687 1.00 0.00 C HETATM 120 O DPR A 9 27.034 18.898 -1.033 1.00 0.00 O HETATM 0 HG3 DPR A 9 30.757 15.887 0.799 1.00 0.00 H new HETATM 0 HG2 DPR A 9 30.702 16.904 -0.628 1.00 0.00 H new HETATM 0 HD3 DPR A 9 31.860 18.372 0.898 1.00 0.00 H new HETATM 0 HD2 DPR A 9 30.998 17.754 2.293 1.00 0.00 H new HETATM 0 HB3 DPR A 9 28.544 16.497 1.496 1.00 0.00 H new HETATM 0 HB2 DPR A 9 28.342 16.601 -0.242 1.00 0.00 H new HETATM 0 HA DPR A 9 27.827 18.806 1.435 1.00 0.00 H new HETATM 128 N DSG A 10 29.111 19.512 -1.485 1.00 0.00 N HETATM 129 CA DSG A 10 28.807 20.039 -2.802 1.00 0.00 C HETATM 130 C DSG A 10 28.689 21.554 -2.893 1.00 0.00 C HETATM 131 O DSG A 10 28.628 22.006 -4.036 1.00 0.00 O HETATM 132 CB DSG A 10 29.784 19.362 -3.771 1.00 0.00 C HETATM 133 CG DSG A 10 31.144 20.054 -3.747 1.00 0.00 C HETATM 134 OD1 DSG A 10 31.782 20.098 -2.700 1.00 0.00 O HETATM 135 ND2 DSG A 10 31.610 20.574 -4.886 1.00 0.00 N HETATM 0 HD22 DSG A 10 32.516 21.042 -4.900 1.00 0.00 H new HETATM 0 HD21 DSG A 10 31.060 20.503 -5.742 1.00 0.00 H new HETATM 0 HB3 DSG A 10 29.901 18.312 -3.501 1.00 0.00 H new HETATM 0 HB2 DSG A 10 29.376 19.388 -4.782 1.00 0.00 H new HETATM 0 HA DSG A 10 27.786 19.786 -3.089 1.00 0.00 H new ATOM 142 N LYS A 11 28.633 22.297 -1.789 1.00 0.00 N ATOM 143 CA LYS A 11 28.494 23.733 -1.674 1.00 0.00 C ATOM 144 C LYS A 11 29.329 24.360 -0.572 1.00 0.00 C ATOM 145 O LYS A 11 29.792 23.629 0.309 1.00 0.00 O ATOM 146 CB LYS A 11 27.010 24.097 -1.619 1.00 0.00 C ATOM 147 CG LYS A 11 26.187 23.429 -0.524 1.00 0.00 C ATOM 148 CD LYS A 11 24.735 23.871 -0.374 1.00 0.00 C ATOM 149 CE LYS A 11 24.033 23.015 0.683 1.00 0.00 C ATOM 150 NZ LYS A 11 24.392 23.479 2.033 1.00 0.00 N ATOM 0 H LYS A 11 28.690 21.859 -0.870 1.00 0.00 H new ATOM 0 HA LYS A 11 28.921 24.181 -2.571 1.00 0.00 H new ATOM 0 HB2 LYS A 11 26.928 25.177 -1.497 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.562 23.850 -2.581 1.00 0.00 H new ATOM 0 HG2 LYS A 11 26.196 22.354 -0.703 1.00 0.00 H new ATOM 0 HG3 LYS A 11 26.691 23.597 0.428 1.00 0.00 H new ATOM 0 HD2 LYS A 11 24.694 24.922 -0.088 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.218 23.780 -1.329 1.00 0.00 H new ATOM 0 HE2 LYS A 11 22.953 23.070 0.547 1.00 0.00 H new ATOM 0 HE3 LYS A 11 24.317 21.970 0.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 23.910 22.891 2.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 25.421 23.405 2.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 24.099 24.470 2.149 1.00 0.00 H new ATOM 164 N TYR A 12 29.548 25.669 -0.633 1.00 0.00 N ATOM 165 CA TYR A 12 30.197 26.416 0.429 1.00 0.00 C ATOM 166 C TYR A 12 29.269 26.712 1.598 1.00 0.00 C ATOM 167 O TYR A 12 28.248 27.362 1.391 1.00 0.00 O ATOM 168 CB TYR A 12 30.818 27.758 0.049 1.00 0.00 C ATOM 169 CG TYR A 12 32.173 27.686 -0.615 1.00 0.00 C ATOM 170 CD1 TYR A 12 32.429 26.800 -1.668 1.00 0.00 C ATOM 171 CD2 TYR A 12 33.244 28.406 -0.091 1.00 0.00 C ATOM 172 CE1 TYR A 12 33.706 26.638 -2.236 1.00 0.00 C ATOM 173 CE2 TYR A 12 34.537 28.261 -0.610 1.00 0.00 C ATOM 174 CZ TYR A 12 34.740 27.453 -1.748 1.00 0.00 C ATOM 175 OH TYR A 12 36.025 27.281 -2.180 1.00 0.00 O ATOM 0 H TYR A 12 29.276 26.244 -1.431 1.00 0.00 H new ATOM 0 HA TYR A 12 30.999 25.726 0.691 1.00 0.00 H new ATOM 0 HB2 TYR A 12 30.133 28.279 -0.620 1.00 0.00 H new ATOM 0 HB3 TYR A 12 30.907 28.365 0.950 1.00 0.00 H new ATOM 0 HD1 TYR A 12 31.611 26.215 -2.062 1.00 0.00 H new ATOM 0 HD2 TYR A 12 33.075 29.088 0.729 1.00 0.00 H new ATOM 0 HE1 TYR A 12 33.884 25.914 -3.018 1.00 0.00 H new ATOM 0 HE2 TYR A 12 35.371 28.763 -0.143 1.00 0.00 H new ATOM 0 HH TYR A 12 36.609 27.932 -1.738 1.00 0.00 H new HETATM 185 N DVA A 13 29.698 26.296 2.792 1.00 0.00 N HETATM 186 CA DVA A 13 29.016 26.370 4.064 1.00 0.00 C HETATM 187 CB DVA A 13 29.662 27.348 5.047 1.00 0.00 C HETATM 188 CG1 DVA A 13 31.034 26.886 5.541 1.00 0.00 C HETATM 189 CG2 DVA A 13 29.784 28.767 4.516 1.00 0.00 C HETATM 190 C DVA A 13 28.893 24.957 4.608 1.00 0.00 C HETATM 191 O DVA A 13 29.508 24.016 4.110 1.00 0.00 O HETATM 0 HG23 DVA A 13 30.396 28.767 3.614 1.00 0.00 H new HETATM 0 HG22 DVA A 13 28.792 29.154 4.282 1.00 0.00 H new HETATM 0 HG21 DVA A 13 30.251 29.399 5.271 1.00 0.00 H new HETATM 0 HG13 DVA A 13 30.934 25.927 6.049 1.00 0.00 H new HETATM 0 HG12 DVA A 13 31.709 26.778 4.692 1.00 0.00 H new HETATM 0 HG11 DVA A 13 31.438 27.623 6.235 1.00 0.00 H new HETATM 0 HB DVA A 13 28.966 27.358 5.886 1.00 0.00 H new HETATM 0 HA DVA A 13 28.021 26.789 3.916 1.00 0.00 H new HETATM 201 N DPR A 14 27.997 24.680 5.552 1.00 0.00 N HETATM 202 CA DPR A 14 27.840 23.375 6.163 1.00 0.00 C HETATM 203 CB DPR A 14 26.818 23.643 7.271 1.00 0.00 C HETATM 204 CG DPR A 14 25.956 24.812 6.803 1.00 0.00 C HETATM 205 CD DPR A 14 26.977 25.610 5.999 1.00 0.00 C HETATM 206 C DPR A 14 29.111 22.786 6.751 1.00 0.00 C HETATM 207 O DPR A 14 29.931 23.617 7.116 1.00 0.00 O HETATM 0 HG3 DPR A 14 25.112 24.487 6.194 1.00 0.00 H new HETATM 0 HG2 DPR A 14 25.546 25.384 7.636 1.00 0.00 H new HETATM 0 HD3 DPR A 14 27.417 26.398 6.611 1.00 0.00 H new HETATM 0 HD2 DPR A 14 26.501 26.096 5.148 1.00 0.00 H new HETATM 0 HB3 DPR A 14 26.206 22.760 7.454 1.00 0.00 H new HETATM 0 HB2 DPR A 14 27.319 23.883 8.209 1.00 0.00 H new HETATM 0 HA DPR A 14 27.541 22.635 5.421 1.00 0.00 H new TER 215 DPR A 14