USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 91 hydrogens (42 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 HIS H1 : A 1 HIS N : A 12 DGL C :(NH2R) USER MOD NoAdj-H: A 1 HIS H2 : A 1 HIS N : A 12 DGL C :(NH2R) USER MOD NoAdj-H: A 2 DPR H : A 2 DPR N : A 1 HIS C :(H bumps) USER MOD NoAdj-H: A 3 DVA H2 : A 3 DVA N : A 2 DPR C :(H bumps) USER MOD NoAdj-H: A 3 DVA H : A 3 DVA N : A 2 DPR C :(H bumps) USER MOD NoAdj-H: A 7 DPR H : A 7 DPR N : A 6 PRO C :(H bumps) USER MOD NoAdj-H: A 9 DLY H2 : A 9 DLY N : A 8 GLU C :(H bumps) USER MOD NoAdj-H: A 12 DGL H2 : A 12 DGL N : A 11 CYS C :(H bumps) USER MOD NoAdj-H: A 12 DGL H : A 12 DGL N : A 11 CYS C :(H bumps) USER MOD Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=-0.033) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 DGL OE2 : rot 170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 39.612 26.197 34.898 1.00 0.00 N ATOM 2 CA HIS A 1 40.666 25.787 35.805 1.00 0.00 C ATOM 3 C HIS A 1 41.375 24.491 35.416 1.00 0.00 C ATOM 4 O HIS A 1 40.793 23.412 35.334 1.00 0.00 O ATOM 5 CB HIS A 1 40.151 25.706 37.231 1.00 0.00 C ATOM 6 CG HIS A 1 41.217 25.920 38.271 1.00 0.00 C ATOM 7 ND1 HIS A 1 41.968 27.082 38.437 1.00 0.00 N ATOM 8 CD2 HIS A 1 41.623 25.048 39.240 1.00 0.00 C ATOM 9 CE1 HIS A 1 42.974 26.842 39.299 1.00 0.00 C ATOM 10 NE2 HIS A 1 42.724 25.638 39.835 1.00 0.00 N ATOM 0 H3 HIS A 1 39.187 27.083 35.238 1.00 0.00 H new ATOM 0 HA HIS A 1 41.424 26.566 35.731 1.00 0.00 H new ATOM 0 HB2 HIS A 1 39.367 26.451 37.368 1.00 0.00 H new ATOM 0 HB3 HIS A 1 39.693 24.729 37.388 1.00 0.00 H new ATOM 0 HD2 HIS A 1 41.178 24.096 39.490 1.00 0.00 H new ATOM 0 HE1 HIS A 1 43.812 27.488 39.515 1.00 0.00 H new ATOM 0 HE2 HIS A 1 43.273 25.214 40.582 1.00 0.00 H new HETATM 19 N DPR A 2 42.680 24.494 35.136 1.00 0.00 N HETATM 20 CA DPR A 2 43.407 23.307 34.749 1.00 0.00 C HETATM 21 CB DPR A 2 44.816 23.605 35.245 1.00 0.00 C HETATM 22 CG DPR A 2 44.981 25.121 35.132 1.00 0.00 C HETATM 23 CD DPR A 2 43.551 25.650 35.091 1.00 0.00 C HETATM 24 C DPR A 2 43.473 23.067 33.248 1.00 0.00 C HETATM 25 O DPR A 2 44.110 22.140 32.744 1.00 0.00 O HETATM 0 HG3 DPR A 2 45.532 25.526 35.981 1.00 0.00 H new HETATM 0 HG2 DPR A 2 45.533 25.396 34.233 1.00 0.00 H new HETATM 0 HD3 DPR A 2 43.378 26.230 34.184 1.00 0.00 H new HETATM 0 HD2 DPR A 2 43.359 26.313 35.935 1.00 0.00 H new HETATM 0 HB3 DPR A 2 44.947 23.272 36.275 1.00 0.00 H new HETATM 0 HB2 DPR A 2 45.561 23.084 34.644 1.00 0.00 H new HETATM 0 HA DPR A 2 42.926 22.418 35.156 1.00 0.00 H new HETATM 33 N DVA A 3 42.667 23.790 32.475 1.00 0.00 N HETATM 34 CA DVA A 3 42.515 23.625 31.041 1.00 0.00 C HETATM 35 CB DVA A 3 43.352 24.536 30.149 1.00 0.00 C HETATM 36 CG1 DVA A 3 42.900 25.986 30.299 1.00 0.00 C HETATM 37 CG2 DVA A 3 44.821 24.360 30.534 1.00 0.00 C HETATM 38 C DVA A 3 41.088 23.755 30.544 1.00 0.00 C HETATM 39 O DVA A 3 40.259 24.418 31.167 1.00 0.00 O HETATM 0 HG23 DVA A 3 44.958 24.631 31.581 1.00 0.00 H new HETATM 0 HG22 DVA A 3 45.113 23.320 30.388 1.00 0.00 H new HETATM 0 HG21 DVA A 3 45.441 25.003 29.909 1.00 0.00 H new HETATM 0 HG13 DVA A 3 41.852 26.072 30.011 1.00 0.00 H new HETATM 0 HG12 DVA A 3 43.018 26.298 31.337 1.00 0.00 H new HETATM 0 HG11 DVA A 3 43.506 26.624 29.657 1.00 0.00 H new HETATM 0 HB DVA A 3 43.222 24.269 29.100 1.00 0.00 H new HETATM 0 HA DVA A 3 42.883 22.604 30.944 1.00 0.00 H new ATOM 49 N CYS A 4 40.711 22.992 29.514 1.00 0.00 N ATOM 50 CA CYS A 4 39.465 23.238 28.819 1.00 0.00 C ATOM 51 C CYS A 4 39.204 22.090 27.864 1.00 0.00 C ATOM 52 O CYS A 4 40.036 21.632 27.076 1.00 0.00 O ATOM 53 CB CYS A 4 39.612 24.524 28.014 1.00 0.00 C ATOM 54 SG CYS A 4 38.094 25.200 27.306 1.00 0.00 S ATOM 0 H CYS A 4 41.253 22.207 29.152 1.00 0.00 H new ATOM 0 HA CYS A 4 38.643 23.325 29.529 1.00 0.00 H new ATOM 0 HB2 CYS A 4 40.057 25.282 28.658 1.00 0.00 H new ATOM 0 HB3 CYS A 4 40.317 24.342 27.203 1.00 0.00 H new ATOM 59 N ILE A 5 37.902 21.789 27.758 1.00 0.00 N ATOM 60 CA ILE A 5 37.320 20.711 26.976 1.00 0.00 C ATOM 61 C ILE A 5 36.264 21.374 26.099 1.00 0.00 C ATOM 62 O ILE A 5 35.057 21.164 26.263 1.00 0.00 O ATOM 63 CB ILE A 5 36.754 19.603 27.861 1.00 0.00 C ATOM 64 CG1 ILE A 5 37.831 19.107 28.827 1.00 0.00 C ATOM 65 CG2 ILE A 5 36.317 18.412 27.017 1.00 0.00 C ATOM 66 CD1 ILE A 5 37.327 18.109 29.863 1.00 0.00 C ATOM 0 H ILE A 5 37.191 22.331 28.250 1.00 0.00 H new ATOM 0 HA ILE A 5 38.067 20.203 26.365 1.00 0.00 H new ATOM 0 HB ILE A 5 35.902 20.014 28.403 1.00 0.00 H new ATOM 0 HG12 ILE A 5 38.633 18.644 28.253 1.00 0.00 H new ATOM 0 HG13 ILE A 5 38.263 19.964 29.344 1.00 0.00 H new ATOM 0 HG21 ILE A 5 35.917 17.633 27.666 1.00 0.00 H new ATOM 0 HG22 ILE A 5 35.548 18.728 26.312 1.00 0.00 H new ATOM 0 HG23 ILE A 5 37.174 18.021 26.468 1.00 0.00 H new ATOM 0 HD11 ILE A 5 38.152 17.807 30.509 1.00 0.00 H new ATOM 0 HD12 ILE A 5 36.546 18.573 30.465 1.00 0.00 H new ATOM 0 HD13 ILE A 5 36.923 17.232 29.357 1.00 0.00 H new ATOM 78 N PRO A 6 36.634 22.071 25.015 1.00 0.00 N ATOM 79 CA PRO A 6 35.729 23.030 24.409 1.00 0.00 C ATOM 80 C PRO A 6 34.535 22.344 23.764 1.00 0.00 C ATOM 81 O PRO A 6 34.743 21.441 22.956 1.00 0.00 O ATOM 82 CB PRO A 6 36.524 23.768 23.335 1.00 0.00 C ATOM 83 CG PRO A 6 37.731 22.864 23.104 1.00 0.00 C ATOM 84 CD PRO A 6 37.956 22.157 24.431 1.00 0.00 C ATOM 0 HA PRO A 6 35.343 23.706 25.172 1.00 0.00 H new ATOM 0 HB2 PRO A 6 35.941 23.900 22.424 1.00 0.00 H new ATOM 0 HB3 PRO A 6 36.824 24.761 23.669 1.00 0.00 H new ATOM 0 HG2 PRO A 6 37.541 22.149 22.304 1.00 0.00 H new ATOM 0 HG3 PRO A 6 38.607 23.443 22.812 1.00 0.00 H new ATOM 0 HD2 PRO A 6 38.393 21.169 24.287 1.00 0.00 H new ATOM 0 HD3 PRO A 6 38.638 22.717 25.070 1.00 0.00 H new HETATM 92 N DPR A 7 33.293 22.663 24.124 1.00 0.00 N HETATM 93 CA DPR A 7 32.086 22.172 23.486 1.00 0.00 C HETATM 94 CB DPR A 7 30.904 23.101 23.751 1.00 0.00 C HETATM 95 CG DPR A 7 31.383 23.742 25.058 1.00 0.00 C HETATM 96 CD DPR A 7 32.906 23.736 25.022 1.00 0.00 C HETATM 97 C DPR A 7 31.761 20.730 23.842 1.00 0.00 C HETATM 98 O DPR A 7 30.708 20.271 23.408 1.00 0.00 O HETATM 0 HG3 DPR A 7 31.003 24.759 25.151 1.00 0.00 H new HETATM 0 HG2 DPR A 7 31.015 23.184 25.919 1.00 0.00 H new HETATM 0 HD3 DPR A 7 33.317 23.575 26.019 1.00 0.00 H new HETATM 0 HD2 DPR A 7 33.289 24.694 24.670 1.00 0.00 H new HETATM 0 HB3 DPR A 7 30.756 23.831 22.955 1.00 0.00 H new HETATM 0 HB2 DPR A 7 29.964 22.562 23.867 1.00 0.00 H new HETATM 0 HA DPR A 7 32.283 22.174 22.414 1.00 0.00 H new ATOM 106 N GLU A 8 32.560 20.088 24.698 1.00 0.00 N ATOM 107 CA GLU A 8 32.211 18.799 25.248 1.00 0.00 C ATOM 108 C GLU A 8 32.347 18.681 26.764 1.00 0.00 C ATOM 109 O GLU A 8 32.254 17.603 27.351 1.00 0.00 O ATOM 110 CB GLU A 8 33.078 17.766 24.527 1.00 0.00 C ATOM 111 CG GLU A 8 32.814 17.672 23.028 1.00 0.00 C ATOM 112 CD GLU A 8 33.937 16.911 22.349 1.00 0.00 C ATOM 113 OE1 GLU A 8 34.801 17.500 21.661 1.00 0.00 O ATOM 114 OE2 GLU A 8 33.935 15.690 22.656 1.00 0.00 O ATOM 0 H GLU A 8 33.457 20.453 25.020 1.00 0.00 H new ATOM 0 HA GLU A 8 31.147 18.633 25.081 1.00 0.00 H new ATOM 0 HB2 GLU A 8 34.128 18.013 24.686 1.00 0.00 H new ATOM 0 HB3 GLU A 8 32.910 16.788 24.977 1.00 0.00 H new ATOM 0 HG2 GLU A 8 31.863 17.170 22.849 1.00 0.00 H new ATOM 0 HG3 GLU A 8 32.732 18.672 22.602 1.00 0.00 H new HETATM 121 N DLY A 9 32.467 19.806 27.474 1.00 0.00 N HETATM 122 CA DLY A 9 32.381 19.959 28.906 1.00 0.00 C HETATM 123 C DLY A 9 33.286 20.975 29.595 1.00 0.00 C HETATM 124 O DLY A 9 33.411 22.117 29.160 1.00 0.00 O HETATM 125 CB DLY A 9 30.903 20.227 29.202 1.00 0.00 C HETATM 126 CG DLY A 9 30.482 19.938 30.642 1.00 0.00 C HETATM 127 CD DLY A 9 28.999 20.146 30.945 1.00 0.00 C HETATM 128 CE DLY A 9 28.091 19.419 29.964 1.00 0.00 C HETATM 129 NZ DLY A 9 26.683 19.389 30.395 1.00 0.00 N HETATM 0 HZ2 DLY A 9 25.982 18.928 29.815 1.00 0.00 H new HETATM 0 HZ1 DLY A 9 26.409 19.830 31.273 1.00 0.00 H new HETATM 0 HG3 DLY A 9 30.743 18.906 30.879 1.00 0.00 H new HETATM 0 HG2 DLY A 9 31.064 20.575 31.308 1.00 0.00 H new HETATM 0 HE3 DLY A 9 28.156 19.903 28.990 1.00 0.00 H new HETATM 0 HE2 DLY A 9 28.448 18.397 29.836 1.00 0.00 H new HETATM 0 HD3 DLY A 9 28.787 19.798 31.956 1.00 0.00 H new HETATM 0 HD2 DLY A 9 28.774 21.212 30.921 1.00 0.00 H new HETATM 0 HB3 DLY A 9 30.684 21.270 28.975 1.00 0.00 H new HETATM 0 HB2 DLY A 9 30.295 19.620 28.531 1.00 0.00 H new HETATM 0 HA DLY A 9 32.772 19.039 29.341 1.00 0.00 H new HETATM 0 H DLY A 9 33.125 20.372 26.939 1.00 0.00 H new ATOM 143 N VAL A 10 33.829 20.644 30.766 1.00 0.00 N ATOM 144 CA VAL A 10 34.467 21.600 31.652 1.00 0.00 C ATOM 145 C VAL A 10 35.636 22.350 31.036 1.00 0.00 C ATOM 146 O VAL A 10 36.529 21.809 30.389 1.00 0.00 O ATOM 147 CB VAL A 10 34.907 20.989 32.980 1.00 0.00 C ATOM 148 CG1 VAL A 10 33.787 20.399 33.831 1.00 0.00 C ATOM 149 CG2 VAL A 10 36.039 19.974 32.886 1.00 0.00 C ATOM 0 H VAL A 10 33.835 19.689 31.125 1.00 0.00 H new ATOM 0 HA VAL A 10 33.675 22.325 31.839 1.00 0.00 H new ATOM 0 HB VAL A 10 35.286 21.876 33.488 1.00 0.00 H new ATOM 0 HG11 VAL A 10 34.205 19.992 34.751 1.00 0.00 H new ATOM 0 HG12 VAL A 10 33.066 21.179 34.074 1.00 0.00 H new ATOM 0 HG13 VAL A 10 33.289 19.604 33.276 1.00 0.00 H new ATOM 0 HG21 VAL A 10 36.276 19.600 33.882 1.00 0.00 H new ATOM 0 HG22 VAL A 10 35.731 19.144 32.251 1.00 0.00 H new ATOM 0 HG23 VAL A 10 36.921 20.451 32.458 1.00 0.00 H new ATOM 159 N CYS A 11 35.631 23.665 31.257 1.00 0.00 N ATOM 160 CA CYS A 11 36.637 24.641 30.878 1.00 0.00 C ATOM 161 C CYS A 11 36.814 25.720 31.946 1.00 0.00 C ATOM 162 O CYS A 11 35.859 26.140 32.579 1.00 0.00 O ATOM 163 CB CYS A 11 36.115 25.245 29.575 1.00 0.00 C ATOM 164 SG CYS A 11 37.397 26.313 28.869 1.00 0.00 S ATOM 0 H CYS A 11 34.853 24.106 31.748 1.00 0.00 H new ATOM 0 HA CYS A 11 37.619 24.182 30.764 1.00 0.00 H new ATOM 0 HB2 CYS A 11 35.853 24.455 28.871 1.00 0.00 H new ATOM 0 HB3 CYS A 11 35.207 25.819 29.762 1.00 0.00 H new HETATM 169 N DGL A 12 38.070 26.193 31.970 1.00 0.00 N HETATM 170 CA DGL A 12 38.616 27.142 32.921 1.00 0.00 C HETATM 171 C DGL A 12 39.835 26.606 33.646 1.00 0.00 C HETATM 172 O DGL A 12 40.904 26.593 33.038 1.00 0.00 O HETATM 173 CB DGL A 12 39.026 28.464 32.268 1.00 0.00 C HETATM 174 CG DGL A 12 37.764 29.145 31.748 1.00 0.00 C HETATM 175 CD DGL A 12 38.079 30.617 31.542 1.00 0.00 C HETATM 176 OE1 DGL A 12 37.810 31.437 32.446 1.00 0.00 O HETATM 177 OE2 DGL A 12 38.680 30.810 30.462 1.00 0.00 O HETATM 0 HG3 DGL A 12 37.443 28.689 30.812 1.00 0.00 H new HETATM 0 HG2 DGL A 12 36.946 29.026 32.458 1.00 0.00 H new HETATM 0 HE2 DGL A 12 38.726 31.772 30.281 1.00 0.00 H new HETATM 0 HB3 DGL A 12 39.534 29.104 32.989 1.00 0.00 H new HETATM 0 HB2 DGL A 12 39.726 28.285 31.452 1.00 0.00 H new HETATM 0 HA DGL A 12 37.803 27.310 33.627 1.00 0.00 H new TER 184 DGL A 12