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 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 29.743 21.216 6.870 1.00 0.00 N HETATM 2 CA DCY A 1 30.850 20.744 7.688 1.00 0.00 C HETATM 3 C DCY A 1 30.714 20.977 9.183 1.00 0.00 C HETATM 4 O DCY A 1 29.615 20.930 9.744 1.00 0.00 O HETATM 5 CB DCY A 1 30.966 19.242 7.465 1.00 0.00 C HETATM 6 SG DCY A 1 31.448 18.652 5.829 1.00 0.00 S HETATM 0 HB3 DCY A 1 31.688 18.854 8.184 1.00 0.00 H new HETATM 0 HB2 DCY A 1 30.002 18.795 7.709 1.00 0.00 H new HETATM 0 HA DCY A 1 31.723 21.318 7.377 1.00 0.00 H new ATOM 11 N ASN A 2 31.837 21.313 9.819 1.00 0.00 N ATOM 12 CA ASN A 2 31.881 21.728 11.215 1.00 0.00 C ATOM 13 C ASN A 2 32.117 23.215 11.388 1.00 0.00 C ATOM 14 O ASN A 2 32.523 23.647 12.470 1.00 0.00 O ATOM 15 CB ASN A 2 32.868 20.904 12.030 1.00 0.00 C ATOM 16 CG ASN A 2 32.360 19.493 12.284 1.00 0.00 C ATOM 17 OD1 ASN A 2 31.460 19.272 13.093 1.00 0.00 O ATOM 18 ND2 ASN A 2 32.853 18.523 11.504 1.00 0.00 N ATOM 0 H ASN A 2 32.753 21.303 9.369 1.00 0.00 H new ATOM 0 HA ASN A 2 30.886 21.529 11.612 1.00 0.00 H new ATOM 0 HB2 ASN A 2 33.822 20.857 11.504 1.00 0.00 H new ATOM 0 HB3 ASN A 2 33.054 21.399 12.983 1.00 0.00 H new ATOM 0 HD21 ASN A 2 32.482 17.575 11.573 1.00 0.00 H new ATOM 0 HD22 ASN A 2 33.599 18.732 10.841 1.00 0.00 H new HETATM 25 N DVA A 3 31.726 24.024 10.411 1.00 0.00 N HETATM 26 CA DVA A 3 31.872 25.472 10.505 1.00 0.00 C HETATM 27 CB DVA A 3 30.534 26.197 10.601 1.00 0.00 C HETATM 28 CG1 DVA A 3 29.471 25.740 9.607 1.00 0.00 C HETATM 29 CG2 DVA A 3 30.007 26.251 12.030 1.00 0.00 C HETATM 30 C DVA A 3 32.732 26.155 9.444 1.00 0.00 C HETATM 31 O DVA A 3 32.747 25.718 8.299 1.00 0.00 O HETATM 0 HG23 DVA A 3 29.869 25.237 12.405 1.00 0.00 H new HETATM 0 HG22 DVA A 3 30.722 26.778 12.662 1.00 0.00 H new HETATM 0 HG21 DVA A 3 29.052 26.777 12.046 1.00 0.00 H new HETATM 0 HG13 DVA A 3 29.833 25.894 8.591 1.00 0.00 H new HETATM 0 HG12 DVA A 3 29.260 24.682 9.761 1.00 0.00 H new HETATM 0 HG11 DVA A 3 28.559 26.317 9.759 1.00 0.00 H new HETATM 0 HB DVA A 3 30.762 27.218 10.293 1.00 0.00 H new HETATM 0 HA DVA A 3 32.427 25.566 11.438 1.00 0.00 H new HETATM 41 N DPR A 4 33.366 27.277 9.758 1.00 0.00 N HETATM 42 CA DPR A 4 34.425 27.892 8.975 1.00 0.00 C HETATM 43 CB DPR A 4 35.283 28.779 9.875 1.00 0.00 C HETATM 44 CG DPR A 4 34.320 29.082 11.014 1.00 0.00 C HETATM 45 CD DPR A 4 33.466 27.814 11.098 1.00 0.00 C HETATM 46 C DPR A 4 33.913 28.656 7.764 1.00 0.00 C HETATM 47 O DPR A 4 32.968 29.440 7.852 1.00 0.00 O HETATM 0 HG3 DPR A 4 34.849 29.274 11.948 1.00 0.00 H new HETATM 0 HG2 DPR A 4 33.713 29.963 10.804 1.00 0.00 H new HETATM 0 HD3 DPR A 4 32.477 28.042 11.496 1.00 0.00 H new HETATM 0 HD2 DPR A 4 33.921 27.087 11.771 1.00 0.00 H new HETATM 0 HB3 DPR A 4 36.179 28.265 10.222 1.00 0.00 H new HETATM 0 HB2 DPR A 4 35.612 29.684 9.365 1.00 0.00 H new HETATM 0 HA DPR A 4 35.039 27.087 8.571 1.00 0.00 H new ATOM 55 N ASP A 5 34.500 28.465 6.586 1.00 0.00 N ATOM 56 CA ASP A 5 34.249 29.105 5.310 1.00 0.00 C ATOM 57 C ASP A 5 34.963 28.448 4.127 1.00 0.00 C ATOM 58 O ASP A 5 35.574 29.038 3.240 1.00 0.00 O ATOM 59 CB ASP A 5 34.439 30.609 5.401 1.00 0.00 C ATOM 60 CG ASP A 5 35.669 31.175 6.105 1.00 0.00 C ATOM 61 OD1 ASP A 5 36.756 30.552 6.087 1.00 0.00 O ATOM 62 OD2 ASP A 5 35.529 32.250 6.730 1.00 0.00 O ATOM 0 H ASP A 5 35.248 27.777 6.500 1.00 0.00 H new ATOM 0 HA ASP A 5 33.196 28.941 5.080 1.00 0.00 H new ATOM 0 HB2 ASP A 5 34.438 30.999 4.383 1.00 0.00 H new ATOM 0 HB3 ASP A 5 33.561 31.018 5.900 1.00 0.00 H new ATOM 67 N VAL A 6 34.722 27.148 3.971 1.00 0.00 N ATOM 68 CA VAL A 6 34.917 26.407 2.739 1.00 0.00 C ATOM 69 C VAL A 6 33.737 25.504 2.401 1.00 0.00 C ATOM 70 O VAL A 6 32.583 25.720 2.752 1.00 0.00 O ATOM 71 CB VAL A 6 36.286 25.738 2.696 1.00 0.00 C ATOM 72 CG1 VAL A 6 37.474 26.684 2.777 1.00 0.00 C ATOM 73 CG2 VAL A 6 36.389 24.724 3.830 1.00 0.00 C ATOM 0 H VAL A 6 34.372 26.565 4.732 1.00 0.00 H new ATOM 0 HA VAL A 6 34.932 27.122 1.916 1.00 0.00 H new ATOM 0 HB VAL A 6 36.345 25.267 1.715 1.00 0.00 H new ATOM 0 HG11 VAL A 6 38.400 26.110 2.739 1.00 0.00 H new ATOM 0 HG12 VAL A 6 37.443 27.379 1.938 1.00 0.00 H new ATOM 0 HG13 VAL A 6 37.432 27.242 3.712 1.00 0.00 H new ATOM 0 HG21 VAL A 6 37.367 24.244 3.801 1.00 0.00 H new ATOM 0 HG22 VAL A 6 36.262 25.233 4.786 1.00 0.00 H new ATOM 0 HG23 VAL A 6 35.611 23.969 3.715 1.00 0.00 H new ATOM 83 N TYR A 7 33.994 24.578 1.476 1.00 0.00 N ATOM 84 CA TYR A 7 33.031 23.643 0.916 1.00 0.00 C ATOM 85 C TYR A 7 32.651 22.492 1.847 1.00 0.00 C ATOM 86 O TYR A 7 33.537 22.003 2.557 1.00 0.00 O ATOM 87 CB TYR A 7 33.499 22.988 -0.369 1.00 0.00 C ATOM 88 CG TYR A 7 33.339 23.764 -1.660 1.00 0.00 C ATOM 89 CD1 TYR A 7 32.097 23.824 -2.296 1.00 0.00 C ATOM 90 CD2 TYR A 7 34.387 24.528 -2.177 1.00 0.00 C ATOM 91 CE1 TYR A 7 31.941 24.514 -3.508 1.00 0.00 C ATOM 92 CE2 TYR A 7 34.270 25.205 -3.400 1.00 0.00 C ATOM 93 CZ TYR A 7 33.022 25.241 -4.039 1.00 0.00 C ATOM 94 OH TYR A 7 32.843 25.922 -5.213 1.00 0.00 O ATOM 0 H TYR A 7 34.927 24.458 1.081 1.00 0.00 H new ATOM 0 HA TYR A 7 32.171 24.289 0.741 1.00 0.00 H new ATOM 0 HB2 TYR A 7 34.555 22.744 -0.254 1.00 0.00 H new ATOM 0 HB3 TYR A 7 32.964 22.045 -0.478 1.00 0.00 H new ATOM 0 HD1 TYR A 7 31.245 23.333 -1.849 1.00 0.00 H new ATOM 0 HD2 TYR A 7 35.311 24.600 -1.622 1.00 0.00 H new ATOM 0 HE1 TYR A 7 30.996 24.487 -4.030 1.00 0.00 H new ATOM 0 HE2 TYR A 7 35.127 25.691 -3.842 1.00 0.00 H new ATOM 0 HH TYR A 7 33.675 26.378 -5.457 1.00 0.00 H new ATOM 104 N CYS A 8 31.411 22.011 1.860 1.00 0.00 N ATOM 105 CA CYS A 8 30.984 20.724 2.362 1.00 0.00 C ATOM 106 C CYS A 8 29.679 20.356 1.667 1.00 0.00 C ATOM 107 O CYS A 8 28.794 21.200 1.650 1.00 0.00 O ATOM 108 CB CYS A 8 30.705 20.860 3.850 1.00 0.00 C ATOM 109 SG CYS A 8 30.051 19.302 4.494 1.00 0.00 S ATOM 0 H CYS A 8 30.630 22.554 1.493 1.00 0.00 H new ATOM 0 HA CYS A 8 31.748 19.967 2.182 1.00 0.00 H new ATOM 0 HB2 CYS A 8 31.620 21.127 4.378 1.00 0.00 H new ATOM 0 HB3 CYS A 8 29.990 21.665 4.024 1.00 0.00 H new HETATM 114 N DPR A 9 29.561 19.149 1.094 1.00 0.00 N HETATM 115 CA DPR A 9 28.323 18.593 0.585 1.00 0.00 C HETATM 116 CB DPR A 9 28.581 17.095 0.504 1.00 0.00 C HETATM 117 CG DPR A 9 30.078 16.901 0.267 1.00 0.00 C HETATM 118 CD DPR A 9 30.611 18.162 0.929 1.00 0.00 C HETATM 119 C DPR A 9 27.853 19.168 -0.744 1.00 0.00 C HETATM 120 O DPR A 9 26.751 18.908 -1.220 1.00 0.00 O HETATM 0 HG3 DPR A 9 30.460 15.992 0.732 1.00 0.00 H new HETATM 0 HG2 DPR A 9 30.330 16.847 -0.792 1.00 0.00 H new HETATM 0 HD3 DPR A 9 31.416 18.581 0.325 1.00 0.00 H new HETATM 0 HD2 DPR A 9 31.037 17.914 1.901 1.00 0.00 H new HETATM 0 HB3 DPR A 9 28.271 16.602 1.425 1.00 0.00 H new HETATM 0 HB2 DPR A 9 28.003 16.649 -0.306 1.00 0.00 H new HETATM 0 HA DPR A 9 27.498 18.850 1.249 1.00 0.00 H new HETATM 128 N DSG A 10 28.807 19.773 -1.449 1.00 0.00 N HETATM 129 CA DSG A 10 28.819 20.234 -2.823 1.00 0.00 C HETATM 130 C DSG A 10 28.607 21.739 -2.941 1.00 0.00 C HETATM 131 O DSG A 10 28.251 22.169 -4.035 1.00 0.00 O HETATM 132 CB DSG A 10 30.015 19.657 -3.576 1.00 0.00 C HETATM 133 CG DSG A 10 31.228 20.428 -3.060 1.00 0.00 C HETATM 134 OD1 DSG A 10 31.463 20.553 -1.858 1.00 0.00 O HETATM 135 ND2 DSG A 10 31.976 20.994 -4.002 1.00 0.00 N HETATM 0 HD22 DSG A 10 32.805 21.528 -3.742 1.00 0.00 H new HETATM 0 HD21 DSG A 10 31.720 20.894 -4.984 1.00 0.00 H new HETATM 0 HB3 DSG A 10 30.119 18.588 -3.388 1.00 0.00 H new HETATM 0 HB2 DSG A 10 29.899 19.782 -4.653 1.00 0.00 H new HETATM 0 HA DSG A 10 27.947 19.835 -3.340 1.00 0.00 H new ATOM 142 N LYS A 11 28.605 22.485 -1.830 1.00 0.00 N ATOM 143 CA LYS A 11 28.402 23.914 -1.731 1.00 0.00 C ATOM 144 C LYS A 11 29.305 24.529 -0.676 1.00 0.00 C ATOM 145 O LYS A 11 29.753 23.741 0.148 1.00 0.00 O ATOM 146 CB LYS A 11 26.943 24.239 -1.441 1.00 0.00 C ATOM 147 CG LYS A 11 25.941 24.076 -2.588 1.00 0.00 C ATOM 148 CD LYS A 11 24.613 24.604 -2.050 1.00 0.00 C ATOM 149 CE LYS A 11 23.684 24.470 -3.258 1.00 0.00 C ATOM 150 NZ LYS A 11 22.366 24.908 -2.761 1.00 0.00 N ATOM 0 H LYS A 11 28.758 22.062 -0.914 1.00 0.00 H new ATOM 0 HA LYS A 11 28.666 24.350 -2.695 1.00 0.00 H new ATOM 0 HB2 LYS A 11 26.615 23.607 -0.616 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.891 25.271 -1.093 1.00 0.00 H new ATOM 0 HG2 LYS A 11 26.258 24.636 -3.468 1.00 0.00 H new ATOM 0 HG3 LYS A 11 25.855 23.032 -2.888 1.00 0.00 H new ATOM 0 HD2 LYS A 11 24.259 24.020 -1.200 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.694 25.638 -1.714 1.00 0.00 H new ATOM 0 HE2 LYS A 11 24.021 25.090 -4.089 1.00 0.00 H new ATOM 0 HE3 LYS A 11 23.650 23.443 -3.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 21.668 24.847 -3.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 22.070 24.295 -1.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 22.430 25.891 -2.428 1.00 0.00 H new ATOM 164 N TYR A 12 29.377 25.862 -0.574 1.00 0.00 N ATOM 165 CA TYR A 12 30.076 26.517 0.519 1.00 0.00 C ATOM 166 C TYR A 12 29.168 26.496 1.746 1.00 0.00 C ATOM 167 O TYR A 12 27.947 26.436 1.663 1.00 0.00 O ATOM 168 CB TYR A 12 30.419 27.931 0.063 1.00 0.00 C ATOM 169 CG TYR A 12 31.890 28.245 0.095 1.00 0.00 C ATOM 170 CD1 TYR A 12 32.717 27.394 -0.657 1.00 0.00 C ATOM 171 CD2 TYR A 12 32.427 29.303 0.837 1.00 0.00 C ATOM 172 CE1 TYR A 12 34.072 27.742 -0.726 1.00 0.00 C ATOM 173 CE2 TYR A 12 33.774 29.684 0.739 1.00 0.00 C ATOM 174 CZ TYR A 12 34.607 28.848 -0.038 1.00 0.00 C ATOM 175 OH TYR A 12 35.890 29.262 -0.238 1.00 0.00 O ATOM 0 H TYR A 12 28.954 26.504 -1.244 1.00 0.00 H new ATOM 0 HA TYR A 12 31.004 26.012 0.789 1.00 0.00 H new ATOM 0 HB2 TYR A 12 30.050 28.074 -0.953 1.00 0.00 H new ATOM 0 HB3 TYR A 12 29.892 28.644 0.697 1.00 0.00 H new ATOM 0 HD1 TYR A 12 32.329 26.518 -1.155 1.00 0.00 H new ATOM 0 HD2 TYR A 12 31.781 29.847 1.510 1.00 0.00 H new ATOM 0 HE1 TYR A 12 34.732 27.138 -1.331 1.00 0.00 H new ATOM 0 HE2 TYR A 12 34.153 30.568 1.231 1.00 0.00 H new ATOM 0 HH TYR A 12 36.074 30.041 0.327 1.00 0.00 H new HETATM 185 N DVA A 13 29.793 26.417 2.923 1.00 0.00 N HETATM 186 CA DVA A 13 29.254 26.225 4.248 1.00 0.00 C HETATM 187 CB DVA A 13 29.705 27.234 5.311 1.00 0.00 C HETATM 188 CG1 DVA A 13 31.138 26.997 5.773 1.00 0.00 C HETATM 189 CG2 DVA A 13 29.585 28.699 4.914 1.00 0.00 C HETATM 190 C DVA A 13 29.315 24.778 4.714 1.00 0.00 C HETATM 191 O DVA A 13 30.351 24.171 4.444 1.00 0.00 O HETATM 0 HG23 DVA A 13 30.196 28.888 4.031 1.00 0.00 H new HETATM 0 HG22 DVA A 13 28.544 28.931 4.691 1.00 0.00 H new HETATM 0 HG21 DVA A 13 29.929 29.328 5.735 1.00 0.00 H new HETATM 0 HG13 DVA A 13 31.221 25.999 6.203 1.00 0.00 H new HETATM 0 HG12 DVA A 13 31.814 27.083 4.922 1.00 0.00 H new HETATM 0 HG11 DVA A 13 31.405 27.739 6.525 1.00 0.00 H new HETATM 0 HB DVA A 13 28.999 27.049 6.121 1.00 0.00 H new HETATM 0 HA DVA A 13 28.197 26.464 4.126 1.00 0.00 H new HETATM 201 N DPR A 14 28.373 24.248 5.492 1.00 0.00 N HETATM 202 CA DPR A 14 28.275 22.922 6.080 1.00 0.00 C HETATM 203 CB DPR A 14 27.005 22.963 6.918 1.00 0.00 C HETATM 204 CG DPR A 14 26.129 24.037 6.281 1.00 0.00 C HETATM 205 CD DPR A 14 27.177 25.014 5.764 1.00 0.00 C HETATM 206 C DPR A 14 29.517 22.528 6.881 1.00 0.00 C HETATM 207 O DPR A 14 30.268 23.331 7.419 1.00 0.00 O HETATM 0 HG3 DPR A 14 25.509 23.638 5.479 1.00 0.00 H new HETATM 0 HG2 DPR A 14 25.457 24.500 7.003 1.00 0.00 H new HETATM 0 HD3 DPR A 14 27.377 25.791 6.502 1.00 0.00 H new HETATM 0 HD2 DPR A 14 26.826 25.514 4.861 1.00 0.00 H new HETATM 0 HB3 DPR A 14 26.503 21.996 6.917 1.00 0.00 H new HETATM 0 HB2 DPR A 14 27.228 23.205 7.957 1.00 0.00 H new HETATM 0 HA DPR A 14 28.224 22.146 5.317 1.00 0.00 H new TER 215 DPR A 14