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) 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 29.186 21.668 7.184 1.00 0.00 N HETATM 2 CA DCY A 1 30.271 21.032 7.909 1.00 0.00 C HETATM 3 C DCY A 1 30.254 21.533 9.347 1.00 0.00 C HETATM 4 O DCY A 1 29.246 21.892 9.944 1.00 0.00 O HETATM 5 CB DCY A 1 30.162 19.525 7.660 1.00 0.00 C HETATM 6 SG DCY A 1 30.735 18.926 6.058 1.00 0.00 S HETATM 0 HB3 DCY A 1 30.726 19.010 8.438 1.00 0.00 H new HETATM 0 HB2 DCY A 1 29.118 19.235 7.778 1.00 0.00 H new HETATM 0 HA DCY A 1 31.273 21.294 7.568 1.00 0.00 H new ATOM 11 N ASN A 2 31.441 21.537 9.961 1.00 0.00 N ATOM 12 CA ASN A 2 31.661 21.803 11.364 1.00 0.00 C ATOM 13 C ASN A 2 32.303 23.147 11.659 1.00 0.00 C ATOM 14 O ASN A 2 33.104 23.255 12.581 1.00 0.00 O ATOM 15 CB ASN A 2 32.329 20.634 12.081 1.00 0.00 C ATOM 16 CG ASN A 2 31.468 19.380 12.071 1.00 0.00 C ATOM 17 OD1 ASN A 2 31.658 18.504 11.238 1.00 0.00 O ATOM 18 ND2 ASN A 2 30.368 19.328 12.824 1.00 0.00 N ATOM 0 H ASN A 2 32.308 21.344 9.459 1.00 0.00 H new ATOM 0 HA ASN A 2 30.664 21.895 11.796 1.00 0.00 H new ATOM 0 HB2 ASN A 2 33.286 20.418 11.606 1.00 0.00 H new ATOM 0 HB3 ASN A 2 32.542 20.917 13.112 1.00 0.00 H new ATOM 0 HD21 ASN A 2 29.701 18.566 12.701 1.00 0.00 H new ATOM 0 HD22 ASN A 2 30.194 20.050 13.523 1.00 0.00 H new HETATM 25 N DVA A 3 31.994 24.155 10.837 1.00 0.00 N HETATM 26 CA DVA A 3 32.414 25.541 10.778 1.00 0.00 C HETATM 27 CB DVA A 3 31.192 26.440 10.572 1.00 0.00 C HETATM 28 CG1 DVA A 3 30.594 26.252 9.187 1.00 0.00 C HETATM 29 CG2 DVA A 3 30.158 26.081 11.629 1.00 0.00 C HETATM 30 C DVA A 3 33.654 25.760 9.930 1.00 0.00 C HETATM 31 O DVA A 3 33.935 24.885 9.115 1.00 0.00 O HETATM 0 HG23 DVA A 3 29.876 25.034 11.521 1.00 0.00 H new HETATM 0 HG22 DVA A 3 30.580 26.243 12.621 1.00 0.00 H new HETATM 0 HG21 DVA A 3 29.276 26.709 11.503 1.00 0.00 H new HETATM 0 HG13 DVA A 3 31.339 26.502 8.432 1.00 0.00 H new HETATM 0 HG12 DVA A 3 30.285 25.214 9.062 1.00 0.00 H new HETATM 0 HG11 DVA A 3 29.728 26.904 9.073 1.00 0.00 H new HETATM 0 HB DVA A 3 31.495 27.483 10.662 1.00 0.00 H new HETATM 0 HA DVA A 3 32.813 25.871 11.737 1.00 0.00 H new HETATM 41 N DPR A 4 34.421 26.847 10.045 1.00 0.00 N HETATM 42 CA DPR A 4 35.545 27.150 9.176 1.00 0.00 C HETATM 43 CB DPR A 4 35.932 28.594 9.470 1.00 0.00 C HETATM 44 CG DPR A 4 35.533 28.787 10.927 1.00 0.00 C HETATM 45 CD DPR A 4 34.249 27.968 10.948 1.00 0.00 C HETATM 46 C DPR A 4 35.248 27.001 7.689 1.00 0.00 C HETATM 47 O DPR A 4 34.128 27.162 7.207 1.00 0.00 O HETATM 0 HG3 DPR A 4 36.283 28.407 11.620 1.00 0.00 H new HETATM 0 HG2 DPR A 4 35.366 29.834 11.180 1.00 0.00 H new HETATM 0 HD3 DPR A 4 33.401 28.580 10.640 1.00 0.00 H new HETATM 0 HD2 DPR A 4 34.038 27.616 11.958 1.00 0.00 H new HETATM 0 HB3 DPR A 4 36.999 28.760 9.322 1.00 0.00 H new HETATM 0 HB2 DPR A 4 35.407 29.290 8.816 1.00 0.00 H new HETATM 0 HA DPR A 4 36.342 26.435 9.382 1.00 0.00 H new ATOM 55 N ASP A 5 36.314 26.514 7.045 1.00 0.00 N ATOM 56 CA ASP A 5 36.365 26.038 5.677 1.00 0.00 C ATOM 57 C ASP A 5 35.604 26.920 4.699 1.00 0.00 C ATOM 58 O ASP A 5 35.486 28.135 4.853 1.00 0.00 O ATOM 59 CB ASP A 5 36.020 24.554 5.608 1.00 0.00 C ATOM 60 CG ASP A 5 36.778 23.849 4.505 1.00 0.00 C ATOM 61 OD1 ASP A 5 37.834 23.236 4.780 1.00 0.00 O ATOM 62 OD2 ASP A 5 36.328 23.860 3.339 1.00 0.00 O ATOM 0 H ASP A 5 37.221 26.441 7.506 1.00 0.00 H new ATOM 0 HA ASP A 5 37.395 26.126 5.331 1.00 0.00 H new ATOM 0 HB2 ASP A 5 36.249 24.083 6.564 1.00 0.00 H new ATOM 0 HB3 ASP A 5 34.949 24.438 5.444 1.00 0.00 H new ATOM 67 N VAL A 6 35.248 26.348 3.548 1.00 0.00 N ATOM 68 CA VAL A 6 34.373 26.958 2.570 1.00 0.00 C ATOM 69 C VAL A 6 33.420 25.942 1.942 1.00 0.00 C ATOM 70 O VAL A 6 32.360 26.374 1.486 1.00 0.00 O ATOM 71 CB VAL A 6 35.109 27.765 1.503 1.00 0.00 C ATOM 72 CG1 VAL A 6 34.273 29.016 1.236 1.00 0.00 C ATOM 73 CG2 VAL A 6 36.476 28.283 1.944 1.00 0.00 C ATOM 0 H VAL A 6 35.574 25.422 3.271 1.00 0.00 H new ATOM 0 HA VAL A 6 33.776 27.678 3.130 1.00 0.00 H new ATOM 0 HB VAL A 6 35.250 27.103 0.648 1.00 0.00 H new ATOM 0 HG11 VAL A 6 34.763 29.626 0.477 1.00 0.00 H new ATOM 0 HG12 VAL A 6 33.283 28.724 0.884 1.00 0.00 H new ATOM 0 HG13 VAL A 6 34.176 29.592 2.156 1.00 0.00 H new ATOM 0 HG21 VAL A 6 36.932 28.845 1.129 1.00 0.00 H new ATOM 0 HG22 VAL A 6 36.357 28.933 2.811 1.00 0.00 H new ATOM 0 HG23 VAL A 6 37.117 27.441 2.207 1.00 0.00 H new ATOM 83 N TYR A 7 33.634 24.631 2.013 1.00 0.00 N ATOM 84 CA TYR A 7 32.782 23.656 1.354 1.00 0.00 C ATOM 85 C TYR A 7 32.255 22.487 2.176 1.00 0.00 C ATOM 86 O TYR A 7 33.010 22.057 3.049 1.00 0.00 O ATOM 87 CB TYR A 7 33.419 23.067 0.093 1.00 0.00 C ATOM 88 CG TYR A 7 33.761 24.051 -0.998 1.00 0.00 C ATOM 89 CD1 TYR A 7 32.842 24.376 -1.997 1.00 0.00 C ATOM 90 CD2 TYR A 7 35.006 24.693 -1.015 1.00 0.00 C ATOM 91 CE1 TYR A 7 33.023 25.361 -2.973 1.00 0.00 C ATOM 92 CE2 TYR A 7 35.221 25.654 -2.008 1.00 0.00 C ATOM 93 CZ TYR A 7 34.280 26.008 -2.996 1.00 0.00 C ATOM 94 OH TYR A 7 34.528 26.968 -3.922 1.00 0.00 O ATOM 0 H TYR A 7 34.408 24.217 2.533 1.00 0.00 H new ATOM 0 HA TYR A 7 31.921 24.287 1.132 1.00 0.00 H new ATOM 0 HB2 TYR A 7 34.331 22.544 0.381 1.00 0.00 H new ATOM 0 HB3 TYR A 7 32.739 22.321 -0.318 1.00 0.00 H new ATOM 0 HD1 TYR A 7 31.915 23.821 -2.018 1.00 0.00 H new ATOM 0 HD2 TYR A 7 35.770 24.455 -0.290 1.00 0.00 H new ATOM 0 HE1 TYR A 7 32.242 25.615 -3.674 1.00 0.00 H new ATOM 0 HE2 TYR A 7 36.175 26.160 -2.019 1.00 0.00 H new ATOM 0 HH TYR A 7 35.437 27.313 -3.800 1.00 0.00 H new ATOM 104 N CYS A 8 31.058 21.989 1.861 1.00 0.00 N ATOM 105 CA CYS A 8 30.553 20.759 2.444 1.00 0.00 C ATOM 106 C CYS A 8 29.698 20.102 1.378 1.00 0.00 C ATOM 107 O CYS A 8 28.817 20.771 0.840 1.00 0.00 O ATOM 108 CB CYS A 8 29.897 20.967 3.813 1.00 0.00 C ATOM 109 SG CYS A 8 29.333 19.490 4.697 1.00 0.00 S ATOM 0 H CYS A 8 30.420 22.429 1.198 1.00 0.00 H new ATOM 0 HA CYS A 8 31.358 20.073 2.708 1.00 0.00 H new ATOM 0 HB2 CYS A 8 30.608 21.491 4.452 1.00 0.00 H new ATOM 0 HB3 CYS A 8 29.041 21.628 3.680 1.00 0.00 H new HETATM 114 N DPR A 9 29.833 18.830 0.993 1.00 0.00 N HETATM 115 CA DPR A 9 28.991 18.230 -0.020 1.00 0.00 C HETATM 116 CB DPR A 9 29.446 16.772 -0.113 1.00 0.00 C HETATM 117 CG DPR A 9 30.033 16.442 1.257 1.00 0.00 C HETATM 118 CD DPR A 9 30.501 17.804 1.770 1.00 0.00 C HETATM 119 C DPR A 9 28.776 18.953 -1.344 1.00 0.00 C HETATM 120 O DPR A 9 27.620 18.920 -1.745 1.00 0.00 O HETATM 0 HG3 DPR A 9 29.289 15.996 1.918 1.00 0.00 H new HETATM 0 HG2 DPR A 9 30.858 15.734 1.182 1.00 0.00 H new HETATM 0 HD3 DPR A 9 31.583 17.896 1.673 1.00 0.00 H new HETATM 0 HD2 DPR A 9 30.265 17.914 2.829 1.00 0.00 H new HETATM 0 HB3 DPR A 9 28.610 16.114 -0.351 1.00 0.00 H new HETATM 0 HB2 DPR A 9 30.189 16.642 -0.900 1.00 0.00 H new HETATM 0 HA DPR A 9 27.954 18.320 0.303 1.00 0.00 H new HETATM 128 N DSG A 10 29.792 19.570 -1.935 1.00 0.00 N HETATM 129 CA DSG A 10 29.658 20.199 -3.236 1.00 0.00 C HETATM 130 C DSG A 10 29.221 21.649 -3.179 1.00 0.00 C HETATM 131 O DSG A 10 29.160 22.273 -4.233 1.00 0.00 O HETATM 132 CB DSG A 10 30.958 20.075 -4.038 1.00 0.00 C HETATM 133 CG DSG A 10 32.105 20.938 -3.542 1.00 0.00 C HETATM 134 OD1 DSG A 10 32.474 20.937 -2.363 1.00 0.00 O HETATM 135 ND2 DSG A 10 32.623 21.802 -4.415 1.00 0.00 N HETATM 0 HD22 DSG A 10 33.395 22.407 -4.136 1.00 0.00 H new HETATM 0 HD21 DSG A 10 32.247 21.858 -5.361 1.00 0.00 H new HETATM 0 HB3 DSG A 10 31.276 19.033 -4.026 1.00 0.00 H new HETATM 0 HB2 DSG A 10 30.752 20.333 -5.077 1.00 0.00 H new HETATM 0 HA DSG A 10 28.858 19.656 -3.740 1.00 0.00 H new ATOM 142 N LYS A 11 28.973 22.215 -1.990 1.00 0.00 N ATOM 143 CA LYS A 11 28.173 23.396 -1.729 1.00 0.00 C ATOM 144 C LYS A 11 28.753 24.185 -0.560 1.00 0.00 C ATOM 145 O LYS A 11 29.479 23.761 0.342 1.00 0.00 O ATOM 146 CB LYS A 11 26.774 22.972 -1.295 1.00 0.00 C ATOM 147 CG LYS A 11 26.030 22.207 -2.388 1.00 0.00 C ATOM 148 CD LYS A 11 24.715 22.879 -2.772 1.00 0.00 C ATOM 149 CE LYS A 11 23.875 21.968 -3.664 1.00 0.00 C ATOM 150 NZ LYS A 11 22.594 22.680 -3.797 1.00 0.00 N ATOM 0 H LYS A 11 29.359 21.823 -1.131 1.00 0.00 H new ATOM 0 HA LYS A 11 28.158 23.996 -2.639 1.00 0.00 H new ATOM 0 HB2 LYS A 11 26.847 22.348 -0.404 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.199 23.856 -1.019 1.00 0.00 H new ATOM 0 HG2 LYS A 11 26.666 22.127 -3.270 1.00 0.00 H new ATOM 0 HG3 LYS A 11 25.830 21.191 -2.046 1.00 0.00 H new ATOM 0 HD2 LYS A 11 24.154 23.130 -1.872 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.919 23.815 -3.292 1.00 0.00 H new ATOM 0 HE2 LYS A 11 24.348 21.813 -4.634 1.00 0.00 H new ATOM 0 HE3 LYS A 11 23.740 20.984 -3.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 21.950 22.126 -4.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 22.168 22.807 -2.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 22.758 23.610 -4.232 1.00 0.00 H new ATOM 164 N TYR A 12 28.377 25.460 -0.515 1.00 0.00 N ATOM 165 CA TYR A 12 29.009 26.454 0.339 1.00 0.00 C ATOM 166 C TYR A 12 28.695 26.442 1.830 1.00 0.00 C ATOM 167 O TYR A 12 27.529 26.323 2.210 1.00 0.00 O ATOM 168 CB TYR A 12 28.793 27.854 -0.227 1.00 0.00 C ATOM 169 CG TYR A 12 30.015 28.657 -0.627 1.00 0.00 C ATOM 170 CD1 TYR A 12 30.717 28.360 -1.801 1.00 0.00 C ATOM 171 CD2 TYR A 12 30.355 29.767 0.161 1.00 0.00 C ATOM 172 CE1 TYR A 12 31.691 29.248 -2.284 1.00 0.00 C ATOM 173 CE2 TYR A 12 31.356 30.630 -0.304 1.00 0.00 C ATOM 174 CZ TYR A 12 32.060 30.362 -1.501 1.00 0.00 C ATOM 175 OH TYR A 12 33.031 31.166 -2.006 1.00 0.00 O ATOM 0 H TYR A 12 27.614 25.834 -1.079 1.00 0.00 H new ATOM 0 HA TYR A 12 30.056 26.151 0.312 1.00 0.00 H new ATOM 0 HB2 TYR A 12 28.151 27.764 -1.103 1.00 0.00 H new ATOM 0 HB3 TYR A 12 28.242 28.432 0.514 1.00 0.00 H new ATOM 0 HD1 TYR A 12 30.509 27.445 -2.336 1.00 0.00 H new ATOM 0 HD2 TYR A 12 29.858 29.951 1.102 1.00 0.00 H new ATOM 0 HE1 TYR A 12 32.153 29.080 -3.245 1.00 0.00 H new ATOM 0 HE2 TYR A 12 31.595 31.518 0.263 1.00 0.00 H new ATOM 0 HH TYR A 12 33.203 31.902 -1.382 1.00 0.00 H new HETATM 185 N DVA A 13 29.695 26.465 2.703 1.00 0.00 N HETATM 186 CA DVA A 13 29.502 26.383 4.130 1.00 0.00 C HETATM 187 CB DVA A 13 30.707 26.912 4.896 1.00 0.00 C HETATM 188 CG1 DVA A 13 31.816 25.863 4.943 1.00 0.00 C HETATM 189 CG2 DVA A 13 31.137 28.270 4.359 1.00 0.00 C HETATM 190 C DVA A 13 29.194 24.942 4.530 1.00 0.00 C HETATM 191 O DVA A 13 29.672 23.986 3.918 1.00 0.00 O HETATM 0 HG23 DVA A 13 31.404 28.177 3.306 1.00 0.00 H new HETATM 0 HG22 DVA A 13 30.316 28.979 4.464 1.00 0.00 H new HETATM 0 HG21 DVA A 13 31.999 28.627 4.922 1.00 0.00 H new HETATM 0 HG13 DVA A 13 31.447 24.966 5.440 1.00 0.00 H new HETATM 0 HG12 DVA A 13 32.125 25.614 3.928 1.00 0.00 H new HETATM 0 HG11 DVA A 13 32.669 26.259 5.494 1.00 0.00 H new HETATM 0 HB DVA A 13 30.433 27.091 5.936 1.00 0.00 H new HETATM 0 HA DVA A 13 28.654 27.015 4.393 1.00 0.00 H new HETATM 0 H DVA A 13 30.564 26.845 2.327 1.00 0.00 H new HETATM 201 N DPR A 14 28.349 24.751 5.544 1.00 0.00 N HETATM 202 CA DPR A 14 28.038 23.478 6.150 1.00 0.00 C HETATM 203 CB DPR A 14 26.907 23.658 7.156 1.00 0.00 C HETATM 204 CG DPR A 14 27.160 25.082 7.634 1.00 0.00 C HETATM 205 CD DPR A 14 27.710 25.753 6.371 1.00 0.00 C HETATM 206 C DPR A 14 29.250 22.978 6.917 1.00 0.00 C HETATM 207 O DPR A 14 30.139 23.726 7.340 1.00 0.00 O HETATM 0 HG3 DPR A 14 26.247 25.562 7.986 1.00 0.00 H new HETATM 0 HG2 DPR A 14 27.874 25.115 8.457 1.00 0.00 H new HETATM 0 HD3 DPR A 14 28.425 26.531 6.639 1.00 0.00 H new HETATM 0 HD2 DPR A 14 26.903 26.237 5.820 1.00 0.00 H new HETATM 0 HB3 DPR A 14 25.925 23.547 6.696 1.00 0.00 H new HETATM 0 HB2 DPR A 14 26.961 22.935 7.970 1.00 0.00 H new HETATM 0 HA DPR A 14 27.753 22.774 5.368 1.00 0.00 H new TER 215 DPR A 14