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 29.251 21.834 7.008 1.00 0.00 N HETATM 2 CA DCY A 1 30.291 21.016 7.581 1.00 0.00 C HETATM 3 C DCY A 1 30.532 21.320 9.052 1.00 0.00 C HETATM 4 O DCY A 1 29.595 21.617 9.793 1.00 0.00 O HETATM 5 CB DCY A 1 29.901 19.540 7.530 1.00 0.00 C HETATM 6 SG DCY A 1 30.168 18.735 5.938 1.00 0.00 S HETATM 0 HB3 DCY A 1 30.468 19.004 8.291 1.00 0.00 H new HETATM 0 HB2 DCY A 1 28.847 19.449 7.794 1.00 0.00 H new HETATM 0 HA DCY A 1 31.184 21.233 6.996 1.00 0.00 H new ATOM 11 N ASN A 2 31.771 21.265 9.529 1.00 0.00 N ATOM 12 CA ASN A 2 32.134 21.323 10.940 1.00 0.00 C ATOM 13 C ASN A 2 32.418 22.718 11.474 1.00 0.00 C ATOM 14 O ASN A 2 32.702 22.915 12.649 1.00 0.00 O ATOM 15 CB ASN A 2 33.276 20.371 11.252 1.00 0.00 C ATOM 16 CG ASN A 2 32.994 18.920 10.888 1.00 0.00 C ATOM 17 OD1 ASN A 2 33.808 18.282 10.212 1.00 0.00 O ATOM 18 ND2 ASN A 2 31.983 18.213 11.400 1.00 0.00 N ATOM 0 H ASN A 2 32.583 21.175 8.918 1.00 0.00 H new ATOM 0 HA ASN A 2 31.240 20.998 11.473 1.00 0.00 H new ATOM 0 HB2 ASN A 2 34.167 20.702 10.718 1.00 0.00 H new ATOM 0 HB3 ASN A 2 33.503 20.430 12.317 1.00 0.00 H new ATOM 0 HD21 ASN A 2 31.920 17.211 11.222 1.00 0.00 H new ATOM 0 HD22 ASN A 2 31.274 18.676 11.969 1.00 0.00 H new HETATM 25 N DVA A 3 32.210 23.762 10.666 1.00 0.00 N HETATM 26 CA DVA A 3 32.339 25.187 10.866 1.00 0.00 C HETATM 27 CB DVA A 3 31.070 25.971 10.554 1.00 0.00 C HETATM 28 CG1 DVA A 3 30.511 25.473 9.221 1.00 0.00 C HETATM 29 CG2 DVA A 3 30.069 25.689 11.671 1.00 0.00 C HETATM 30 C DVA A 3 33.498 25.706 10.023 1.00 0.00 C HETATM 31 O DVA A 3 33.897 25.021 9.076 1.00 0.00 O HETATM 0 HG23 DVA A 3 29.857 24.621 11.708 1.00 0.00 H new HETATM 0 HG22 DVA A 3 30.489 26.009 12.625 1.00 0.00 H new HETATM 0 HG21 DVA A 3 29.146 26.236 11.479 1.00 0.00 H new HETATM 0 HG13 DVA A 3 31.249 25.631 8.435 1.00 0.00 H new HETATM 0 HG12 DVA A 3 30.283 24.410 9.296 1.00 0.00 H new HETATM 0 HG11 DVA A 3 29.601 26.023 8.980 1.00 0.00 H new HETATM 0 HB DVA A 3 31.267 27.041 10.486 1.00 0.00 H new HETATM 0 HA DVA A 3 32.530 25.343 11.928 1.00 0.00 H new HETATM 41 N DPR A 4 34.036 26.906 10.241 1.00 0.00 N HETATM 42 CA DPR A 4 35.115 27.548 9.508 1.00 0.00 C HETATM 43 CB DPR A 4 35.119 29.037 9.806 1.00 0.00 C HETATM 44 CG DPR A 4 34.828 28.986 11.310 1.00 0.00 C HETATM 45 CD DPR A 4 33.854 27.802 11.357 1.00 0.00 C HETATM 46 C DPR A 4 34.931 27.403 7.996 1.00 0.00 C HETATM 47 O DPR A 4 33.827 27.573 7.476 1.00 0.00 O HETATM 0 HG3 DPR A 4 35.726 28.810 11.902 1.00 0.00 H new HETATM 0 HG2 DPR A 4 34.380 29.909 11.679 1.00 0.00 H new HETATM 0 HD3 DPR A 4 32.830 28.175 11.359 1.00 0.00 H new HETATM 0 HD2 DPR A 4 33.995 27.254 12.288 1.00 0.00 H new HETATM 0 HB3 DPR A 4 36.075 29.509 9.579 1.00 0.00 H new HETATM 0 HB2 DPR A 4 34.355 29.579 9.248 1.00 0.00 H new HETATM 0 HA DPR A 4 36.043 27.068 9.819 1.00 0.00 H new ATOM 55 N ASP A 5 36.041 27.060 7.348 1.00 0.00 N ATOM 56 CA ASP A 5 36.069 26.396 6.061 1.00 0.00 C ATOM 57 C ASP A 5 35.351 27.142 4.944 1.00 0.00 C ATOM 58 O ASP A 5 34.992 28.315 5.083 1.00 0.00 O ATOM 59 CB ASP A 5 35.759 24.913 6.206 1.00 0.00 C ATOM 60 CG ASP A 5 36.502 24.065 5.184 1.00 0.00 C ATOM 61 OD1 ASP A 5 37.590 23.533 5.484 1.00 0.00 O ATOM 62 OD2 ASP A 5 36.022 23.786 4.065 1.00 0.00 O ATOM 0 H ASP A 5 36.972 27.245 7.721 1.00 0.00 H new ATOM 0 HA ASP A 5 37.094 26.435 5.691 1.00 0.00 H new ATOM 0 HB2 ASP A 5 36.026 24.585 7.210 1.00 0.00 H new ATOM 0 HB3 ASP A 5 34.686 24.756 6.094 1.00 0.00 H new ATOM 67 N VAL A 6 35.118 26.513 3.794 1.00 0.00 N ATOM 68 CA VAL A 6 34.288 26.969 2.696 1.00 0.00 C ATOM 69 C VAL A 6 33.369 26.013 1.954 1.00 0.00 C ATOM 70 O VAL A 6 32.389 26.432 1.341 1.00 0.00 O ATOM 71 CB VAL A 6 35.160 27.519 1.575 1.00 0.00 C ATOM 72 CG1 VAL A 6 35.676 28.927 1.863 1.00 0.00 C ATOM 73 CG2 VAL A 6 36.403 26.693 1.256 1.00 0.00 C ATOM 0 H VAL A 6 35.538 25.605 3.597 1.00 0.00 H new ATOM 0 HA VAL A 6 33.649 27.658 3.248 1.00 0.00 H new ATOM 0 HB VAL A 6 34.474 27.496 0.728 1.00 0.00 H new ATOM 0 HG11 VAL A 6 36.291 29.267 1.030 1.00 0.00 H new ATOM 0 HG12 VAL A 6 34.832 29.605 1.991 1.00 0.00 H new ATOM 0 HG13 VAL A 6 36.274 28.916 2.774 1.00 0.00 H new ATOM 0 HG21 VAL A 6 36.957 27.167 0.445 1.00 0.00 H new ATOM 0 HG22 VAL A 6 37.036 26.632 2.141 1.00 0.00 H new ATOM 0 HG23 VAL A 6 36.105 25.689 0.954 1.00 0.00 H new ATOM 83 N TYR A 7 33.617 24.701 1.983 1.00 0.00 N ATOM 84 CA TYR A 7 32.959 23.610 1.310 1.00 0.00 C ATOM 85 C TYR A 7 32.482 22.405 2.106 1.00 0.00 C ATOM 86 O TYR A 7 33.195 21.883 2.957 1.00 0.00 O ATOM 87 CB TYR A 7 33.687 23.042 0.095 1.00 0.00 C ATOM 88 CG TYR A 7 33.879 23.990 -1.069 1.00 0.00 C ATOM 89 CD1 TYR A 7 32.766 24.375 -1.823 1.00 0.00 C ATOM 90 CD2 TYR A 7 35.138 24.568 -1.270 1.00 0.00 C ATOM 91 CE1 TYR A 7 32.868 25.362 -2.814 1.00 0.00 C ATOM 92 CE2 TYR A 7 35.257 25.586 -2.224 1.00 0.00 C ATOM 93 CZ TYR A 7 34.157 25.897 -3.027 1.00 0.00 C ATOM 94 OH TYR A 7 34.185 26.814 -4.041 1.00 0.00 O ATOM 0 H TYR A 7 34.384 24.350 2.556 1.00 0.00 H new ATOM 0 HA TYR A 7 32.078 24.189 1.034 1.00 0.00 H new ATOM 0 HB2 TYR A 7 34.667 22.690 0.416 1.00 0.00 H new ATOM 0 HB3 TYR A 7 33.136 22.171 -0.259 1.00 0.00 H new ATOM 0 HD1 TYR A 7 31.812 23.904 -1.639 1.00 0.00 H new ATOM 0 HD2 TYR A 7 35.996 24.237 -0.704 1.00 0.00 H new ATOM 0 HE1 TYR A 7 32.011 25.693 -3.381 1.00 0.00 H new ATOM 0 HE2 TYR A 7 36.187 26.124 -2.338 1.00 0.00 H new ATOM 0 HH TYR A 7 35.097 27.155 -4.148 1.00 0.00 H new ATOM 104 N CYS A 8 31.258 21.924 1.859 1.00 0.00 N ATOM 105 CA CYS A 8 30.761 20.672 2.399 1.00 0.00 C ATOM 106 C CYS A 8 29.596 20.238 1.520 1.00 0.00 C ATOM 107 O CYS A 8 28.819 20.997 0.946 1.00 0.00 O ATOM 108 CB CYS A 8 30.307 20.928 3.832 1.00 0.00 C ATOM 109 SG CYS A 8 29.146 19.682 4.448 1.00 0.00 S ATOM 0 H CYS A 8 30.582 22.408 1.268 1.00 0.00 H new ATOM 0 HA CYS A 8 31.518 19.888 2.409 1.00 0.00 H new ATOM 0 HB2 CYS A 8 31.181 20.954 4.483 1.00 0.00 H new ATOM 0 HB3 CYS A 8 29.838 21.910 3.887 1.00 0.00 H new HETATM 114 N DPR A 9 29.484 18.936 1.242 1.00 0.00 N HETATM 115 CA DPR A 9 28.430 18.402 0.402 1.00 0.00 C HETATM 116 CB DPR A 9 28.548 16.878 0.468 1.00 0.00 C HETATM 117 CG DPR A 9 29.370 16.605 1.721 1.00 0.00 C HETATM 118 CD DPR A 9 30.275 17.839 1.745 1.00 0.00 C HETATM 119 C DPR A 9 28.437 18.946 -1.022 1.00 0.00 C HETATM 120 O DPR A 9 27.388 19.260 -1.592 1.00 0.00 O HETATM 0 HG3 DPR A 9 28.750 16.530 2.614 1.00 0.00 H new HETATM 0 HG2 DPR A 9 29.938 15.677 1.649 1.00 0.00 H new HETATM 0 HD3 DPR A 9 31.160 17.683 1.128 1.00 0.00 H new HETATM 0 HD2 DPR A 9 30.624 18.044 2.757 1.00 0.00 H new HETATM 0 HB3 DPR A 9 27.567 16.408 0.529 1.00 0.00 H new HETATM 0 HB2 DPR A 9 29.038 16.480 -0.421 1.00 0.00 H new HETATM 0 HA DPR A 9 27.459 18.727 0.776 1.00 0.00 H new HETATM 128 N DSG A 10 29.578 19.327 -1.583 1.00 0.00 N HETATM 129 CA DSG A 10 29.746 19.933 -2.889 1.00 0.00 C HETATM 130 C DSG A 10 29.574 21.448 -2.926 1.00 0.00 C HETATM 131 O DSG A 10 29.726 22.048 -3.989 1.00 0.00 O HETATM 132 CB DSG A 10 31.053 19.407 -3.473 1.00 0.00 C HETATM 133 CG DSG A 10 32.325 19.830 -2.751 1.00 0.00 C HETATM 134 OD1 DSG A 10 32.338 19.963 -1.536 1.00 0.00 O HETATM 135 ND2 DSG A 10 33.506 19.997 -3.349 1.00 0.00 N HETATM 0 HD22 DSG A 10 34.319 20.282 -2.802 1.00 0.00 H new HETATM 0 HD21 DSG A 10 33.596 19.839 -4.353 1.00 0.00 H new HETATM 0 HB3 DSG A 10 31.010 18.318 -3.484 1.00 0.00 H new HETATM 0 HB2 DSG A 10 31.122 19.734 -4.510 1.00 0.00 H new HETATM 0 HA DSG A 10 28.923 19.631 -3.536 1.00 0.00 H new ATOM 142 N LYS A 11 29.012 22.012 -1.855 1.00 0.00 N ATOM 143 CA LYS A 11 28.366 23.317 -1.838 1.00 0.00 C ATOM 144 C LYS A 11 28.892 24.236 -0.750 1.00 0.00 C ATOM 145 O LYS A 11 29.502 23.729 0.186 1.00 0.00 O ATOM 146 CB LYS A 11 26.852 23.144 -1.685 1.00 0.00 C ATOM 147 CG LYS A 11 26.239 22.488 -2.916 1.00 0.00 C ATOM 148 CD LYS A 11 24.775 22.135 -2.644 1.00 0.00 C ATOM 149 CE LYS A 11 24.072 21.621 -3.899 1.00 0.00 C ATOM 150 NZ LYS A 11 23.655 20.213 -3.809 1.00 0.00 N ATOM 0 H LYS A 11 28.996 21.552 -0.945 1.00 0.00 H new ATOM 0 HA LYS A 11 28.601 23.794 -2.789 1.00 0.00 H new ATOM 0 HB2 LYS A 11 26.641 22.537 -0.805 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.388 24.117 -1.520 1.00 0.00 H new ATOM 0 HG2 LYS A 11 26.307 23.162 -3.770 1.00 0.00 H new ATOM 0 HG3 LYS A 11 26.797 21.588 -3.175 1.00 0.00 H new ATOM 0 HD2 LYS A 11 24.723 21.377 -1.862 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.252 23.015 -2.270 1.00 0.00 H new ATOM 0 HE2 LYS A 11 23.195 22.239 -4.092 1.00 0.00 H new ATOM 0 HE3 LYS A 11 24.739 21.739 -4.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 23.186 19.933 -4.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 24.490 19.613 -3.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 22.994 20.097 -3.015 1.00 0.00 H new ATOM 164 N TYR A 12 28.685 25.554 -0.839 1.00 0.00 N ATOM 165 CA TYR A 12 29.197 26.610 0.026 1.00 0.00 C ATOM 166 C TYR A 12 28.659 26.516 1.446 1.00 0.00 C ATOM 167 O TYR A 12 27.449 26.312 1.584 1.00 0.00 O ATOM 168 CB TYR A 12 29.205 27.963 -0.688 1.00 0.00 C ATOM 169 CG TYR A 12 30.491 28.732 -0.481 1.00 0.00 C ATOM 170 CD1 TYR A 12 31.650 28.255 -1.097 1.00 0.00 C ATOM 171 CD2 TYR A 12 30.557 29.858 0.347 1.00 0.00 C ATOM 172 CE1 TYR A 12 32.836 28.983 -0.989 1.00 0.00 C ATOM 173 CE2 TYR A 12 31.763 30.541 0.473 1.00 0.00 C ATOM 174 CZ TYR A 12 32.907 30.193 -0.274 1.00 0.00 C ATOM 175 OH TYR A 12 33.944 31.076 -0.376 1.00 0.00 O ATOM 0 H TYR A 12 28.104 25.937 -1.585 1.00 0.00 H new ATOM 0 HA TYR A 12 30.259 26.461 0.218 1.00 0.00 H new ATOM 0 HB2 TYR A 12 29.050 27.805 -1.755 1.00 0.00 H new ATOM 0 HB3 TYR A 12 28.368 28.562 -0.329 1.00 0.00 H new ATOM 0 HD1 TYR A 12 31.629 27.329 -1.653 1.00 0.00 H new ATOM 0 HD2 TYR A 12 29.681 30.194 0.883 1.00 0.00 H new ATOM 0 HE1 TYR A 12 33.727 28.606 -1.469 1.00 0.00 H new ATOM 0 HE2 TYR A 12 31.825 31.366 1.167 1.00 0.00 H new ATOM 0 HH TYR A 12 33.778 31.844 0.210 1.00 0.00 H new HETATM 185 N DVA A 13 29.520 26.665 2.457 1.00 0.00 N HETATM 186 CA DVA A 13 29.195 26.600 3.870 1.00 0.00 C HETATM 187 CB DVA A 13 30.202 27.278 4.799 1.00 0.00 C HETATM 188 CG1 DVA A 13 31.531 26.552 4.983 1.00 0.00 C HETATM 189 CG2 DVA A 13 30.542 28.690 4.331 1.00 0.00 C HETATM 190 C DVA A 13 28.877 25.217 4.415 1.00 0.00 C HETATM 191 O DVA A 13 29.127 24.201 3.764 1.00 0.00 O HETATM 0 HG23 DVA A 13 30.973 28.648 3.331 1.00 0.00 H new HETATM 0 HG22 DVA A 13 29.635 29.294 4.310 1.00 0.00 H new HETATM 0 HG21 DVA A 13 31.260 29.138 5.018 1.00 0.00 H new HETATM 0 HG13 DVA A 13 31.350 25.562 5.402 1.00 0.00 H new HETATM 0 HG12 DVA A 13 32.028 26.452 4.018 1.00 0.00 H new HETATM 0 HG11 DVA A 13 32.166 27.122 5.661 1.00 0.00 H new HETATM 0 HB DVA A 13 29.678 27.271 5.755 1.00 0.00 H new HETATM 0 HA DVA A 13 28.271 27.178 3.880 1.00 0.00 H new HETATM 0 H DVA A 13 30.370 27.139 2.150 1.00 0.00 H new HETATM 201 N DPR A 14 28.320 25.097 5.626 1.00 0.00 N HETATM 202 CA DPR A 14 28.149 23.854 6.359 1.00 0.00 C HETATM 203 CB DPR A 14 27.452 24.198 7.668 1.00 0.00 C HETATM 204 CG DPR A 14 26.482 25.251 7.145 1.00 0.00 C HETATM 205 CD DPR A 14 27.376 26.044 6.182 1.00 0.00 C HETATM 206 C DPR A 14 29.447 23.090 6.599 1.00 0.00 C HETATM 207 O DPR A 14 30.542 23.639 6.558 1.00 0.00 O HETATM 0 HG3 DPR A 14 25.627 24.804 6.637 1.00 0.00 H new HETATM 0 HG2 DPR A 14 26.086 25.876 7.945 1.00 0.00 H new HETATM 0 HD3 DPR A 14 27.895 26.847 6.706 1.00 0.00 H new HETATM 0 HD2 DPR A 14 26.782 26.508 5.395 1.00 0.00 H new HETATM 0 HB3 DPR A 14 26.946 23.342 8.114 1.00 0.00 H new HETATM 0 HB2 DPR A 14 28.136 24.591 8.420 1.00 0.00 H new HETATM 0 HA DPR A 14 27.549 23.172 5.757 1.00 0.00 H new TER 215 DPR A 14