USER MOD reduce.3.24.130724 H: found=0, std=0, add=83, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 83 hydrogens (0 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 Single : A 3 SER OG : rot 91:sc= 0.174 USER MOD Single : A 8 HIS : no HD1:sc= -1.41! C(o=-1.4!,f=-2.3!) USER MOD Single : A 9 GLN : amide:sc= -0.0553 X(o=-0.055,f=-0.46) USER MOD ----------------------------------------------------------------- ATOM 14 N ARG A 2 6.679 -2.286 5.316 1.00 0.00 N ATOM 15 CA ARG A 2 5.511 -2.516 4.473 1.00 0.00 C ATOM 16 C ARG A 2 4.863 -1.179 4.128 1.00 0.00 C ATOM 17 O ARG A 2 4.214 -1.029 3.090 1.00 0.00 O ATOM 18 CB ARG A 2 4.494 -3.421 5.190 1.00 0.00 C ATOM 19 CG ARG A 2 4.256 -2.925 6.623 1.00 0.00 C ATOM 20 CD ARG A 2 4.240 -4.115 7.587 1.00 0.00 C ATOM 21 NE ARG A 2 3.255 -5.103 7.152 1.00 0.00 N ATOM 22 CZ ARG A 2 3.157 -6.291 7.748 1.00 0.00 C ATOM 23 NH1 ARG A 2 2.245 -7.140 7.364 1.00 0.00 N1+ ATOM 24 NH2 ARG A 2 3.976 -6.607 8.714 1.00 0.00 N ATOM 0 HA ARG A 2 5.830 -3.015 3.558 1.00 0.00 H new ATOM 0 HB2 ARG A 2 3.553 -3.429 4.640 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.861 -4.447 5.209 1.00 0.00 H new ATOM 0 HG2 ARG A 2 5.039 -2.223 6.910 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.310 -2.387 6.679 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.229 -4.571 7.630 1.00 0.00 H new ATOM 0 HD3 ARG A 2 4.003 -3.773 8.594 1.00 0.00 H new ATOM 0 HE ARG A 2 2.630 -4.879 6.377 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.606 -6.895 6.607 1.00 0.00 H new ATOM 0 HH12 ARG A 2 2.170 -8.049 7.820 1.00 0.00 H new ATOM 0 HH21 ARG A 2 4.692 -5.945 9.013 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.900 -7.516 9.170 1.00 0.00 H new ATOM 38 N SER A 3 5.040 -0.227 5.031 1.00 0.00 N ATOM 39 CA SER A 3 4.473 1.108 4.889 1.00 0.00 C ATOM 40 C SER A 3 4.732 1.714 3.507 1.00 0.00 C ATOM 41 O SER A 3 3.814 2.241 2.878 1.00 0.00 O ATOM 42 CB SER A 3 5.086 2.005 5.963 1.00 0.00 C ATOM 43 OG SER A 3 5.665 1.185 6.979 1.00 0.00 O ATOM 0 H SER A 3 5.582 -0.357 5.885 1.00 0.00 H new ATOM 0 HA SER A 3 3.392 1.033 5.004 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.845 2.653 5.524 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.323 2.654 6.392 1.00 0.00 H new ATOM 0 HG SER A 3 6.604 1.009 6.761 1.00 0.00 H new ATOM 49 N GLU A 4 5.966 1.652 3.033 1.00 0.00 N ATOM 50 CA GLU A 4 6.276 2.226 1.725 1.00 0.00 C ATOM 51 C GLU A 4 5.595 1.427 0.626 1.00 0.00 C ATOM 52 O GLU A 4 5.043 1.987 -0.327 1.00 0.00 O ATOM 53 CB GLU A 4 7.792 2.242 1.478 1.00 0.00 C ATOM 54 CG GLU A 4 8.492 1.205 2.356 1.00 0.00 C ATOM 55 CD GLU A 4 8.693 1.752 3.760 1.00 0.00 C ATOM 56 OE1 GLU A 4 9.330 2.778 3.897 1.00 0.00 O ATOM 57 OE2 GLU A 4 8.221 1.122 4.684 1.00 0.00 O1- ATOM 0 H GLU A 4 6.755 1.222 3.517 1.00 0.00 H new ATOM 0 HA GLU A 4 5.907 3.252 1.713 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.997 2.035 0.428 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.190 3.234 1.691 1.00 0.00 H new ATOM 0 HG2 GLU A 4 7.898 0.292 2.396 1.00 0.00 H new ATOM 0 HG3 GLU A 4 9.455 0.940 1.920 1.00 0.00 H new ATOM 64 N LEU A 5 5.658 0.115 0.761 1.00 0.00 N ATOM 65 CA LEU A 5 5.069 -0.783 -0.226 1.00 0.00 C ATOM 66 C LEU A 5 3.581 -0.509 -0.402 1.00 0.00 C ATOM 67 O LEU A 5 3.101 -0.382 -1.530 1.00 0.00 O ATOM 68 CB LEU A 5 5.267 -2.247 0.196 1.00 0.00 C ATOM 69 CG LEU A 5 6.537 -2.384 1.043 1.00 0.00 C ATOM 70 CD1 LEU A 5 6.787 -3.859 1.366 1.00 0.00 C ATOM 71 CD2 LEU A 5 7.736 -1.830 0.269 1.00 0.00 C ATOM 0 H LEU A 5 6.111 -0.357 1.544 1.00 0.00 H new ATOM 0 HA LEU A 5 5.574 -0.604 -1.175 1.00 0.00 H new ATOM 0 HB2 LEU A 5 4.403 -2.590 0.765 1.00 0.00 H new ATOM 0 HB3 LEU A 5 5.339 -2.882 -0.687 1.00 0.00 H new ATOM 0 HG LEU A 5 6.408 -1.824 1.969 1.00 0.00 H new ATOM 0 HD11 LEU A 5 7.691 -3.951 1.968 1.00 0.00 H new ATOM 0 HD12 LEU A 5 5.938 -4.259 1.921 1.00 0.00 H new ATOM 0 HD13 LEU A 5 6.910 -4.419 0.439 1.00 0.00 H new ATOM 0 HD21 LEU A 5 8.637 -1.929 0.874 1.00 0.00 H new ATOM 0 HD22 LEU A 5 7.859 -2.388 -0.659 1.00 0.00 H new ATOM 0 HD23 LEU A 5 7.567 -0.778 0.040 1.00 0.00 H new ATOM 83 N ILE A 6 2.847 -0.414 0.702 1.00 0.00 N ATOM 84 CA ILE A 6 1.419 -0.155 0.602 1.00 0.00 C ATOM 85 C ILE A 6 1.181 1.201 -0.045 1.00 0.00 C ATOM 86 O ILE A 6 0.341 1.327 -0.939 1.00 0.00 O ATOM 87 CB ILE A 6 0.742 -0.225 1.980 1.00 0.00 C ATOM 88 CG1 ILE A 6 1.455 0.702 2.971 1.00 0.00 C ATOM 89 CG2 ILE A 6 0.805 -1.665 2.500 1.00 0.00 C ATOM 90 CD1 ILE A 6 0.892 0.486 4.380 1.00 0.00 C ATOM 0 H ILE A 6 3.207 -0.510 1.652 1.00 0.00 H new ATOM 0 HA ILE A 6 0.973 -0.929 -0.023 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.296 0.092 1.882 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.527 0.503 2.963 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.322 1.742 2.671 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.326 -1.720 3.478 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.288 -2.326 1.805 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.846 -1.975 2.588 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.402 1.147 5.081 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.175 0.707 4.383 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.048 -0.550 4.679 1.00 0.00 H new ATOM 102 N VAL A 7 1.935 2.209 0.383 1.00 0.00 N ATOM 103 CA VAL A 7 1.790 3.537 -0.194 1.00 0.00 C ATOM 104 C VAL A 7 2.061 3.469 -1.692 1.00 0.00 C ATOM 105 O VAL A 7 1.352 4.076 -2.498 1.00 0.00 O ATOM 106 CB VAL A 7 2.757 4.522 0.478 1.00 0.00 C ATOM 107 CG1 VAL A 7 2.614 5.909 -0.156 1.00 0.00 C ATOM 108 CG2 VAL A 7 2.431 4.624 1.969 1.00 0.00 C ATOM 0 H VAL A 7 2.641 2.133 1.115 1.00 0.00 H new ATOM 0 HA VAL A 7 0.773 3.891 -0.027 1.00 0.00 H new ATOM 0 HB VAL A 7 3.777 4.162 0.344 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.303 6.602 0.326 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.845 5.848 -1.220 1.00 0.00 H new ATOM 0 HG13 VAL A 7 1.592 6.265 -0.026 1.00 0.00 H new ATOM 0 HG21 VAL A 7 3.118 5.324 2.445 1.00 0.00 H new ATOM 0 HG22 VAL A 7 1.408 4.979 2.094 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.534 3.643 2.432 1.00 0.00 H new ATOM 118 N HIS A 8 3.078 2.708 -2.055 1.00 0.00 N ATOM 119 CA HIS A 8 3.426 2.543 -3.458 1.00 0.00 C ATOM 120 C HIS A 8 2.282 1.831 -4.172 1.00 0.00 C ATOM 121 O HIS A 8 1.811 2.276 -5.224 1.00 0.00 O ATOM 122 CB HIS A 8 4.735 1.747 -3.586 1.00 0.00 C ATOM 123 CG HIS A 8 4.608 0.699 -4.654 1.00 0.00 C ATOM 124 ND1 HIS A 8 4.283 1.018 -5.962 1.00 0.00 N ATOM 125 CD2 HIS A 8 4.763 -0.663 -4.622 1.00 0.00 C ATOM 126 CE1 HIS A 8 4.252 -0.132 -6.658 1.00 0.00 C ATOM 127 NE2 HIS A 8 4.541 -1.186 -5.890 1.00 0.00 N ATOM 0 H HIS A 8 3.675 2.197 -1.404 1.00 0.00 H new ATOM 0 HA HIS A 8 3.580 3.518 -3.920 1.00 0.00 H new ATOM 0 HB2 HIS A 8 5.557 2.422 -3.826 1.00 0.00 H new ATOM 0 HB3 HIS A 8 4.977 1.277 -2.633 1.00 0.00 H new ATOM 0 HD2 HIS A 8 5.018 -1.241 -3.746 1.00 0.00 H new ATOM 0 HE1 HIS A 8 4.021 -0.196 -7.711 1.00 0.00 H new ATOM 0 HE2 HIS A 8 4.589 -2.165 -6.174 1.00 0.00 H new ATOM 135 N GLN A 9 1.818 0.742 -3.571 1.00 0.00 N ATOM 136 CA GLN A 9 0.711 -0.015 -4.134 1.00 0.00 C ATOM 137 C GLN A 9 -0.506 0.884 -4.237 1.00 0.00 C ATOM 138 O GLN A 9 -1.273 0.820 -5.201 1.00 0.00 O ATOM 139 CB GLN A 9 0.393 -1.221 -3.241 1.00 0.00 C ATOM 140 CG GLN A 9 1.569 -2.206 -3.247 1.00 0.00 C ATOM 141 CD GLN A 9 1.139 -3.519 -3.883 1.00 0.00 C ATOM 142 OE1 GLN A 9 0.417 -3.519 -4.884 1.00 0.00 O ATOM 143 NE2 GLN A 9 1.530 -4.643 -3.360 1.00 0.00 N ATOM 0 H GLN A 9 2.190 0.366 -2.699 1.00 0.00 H new ATOM 0 HA GLN A 9 0.985 -0.375 -5.126 1.00 0.00 H new ATOM 0 HB2 GLN A 9 0.194 -0.887 -2.223 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -0.510 -1.718 -3.596 1.00 0.00 H new ATOM 0 HG2 GLN A 9 2.408 -1.782 -3.799 1.00 0.00 H new ATOM 0 HG3 GLN A 9 1.914 -2.381 -2.228 1.00 0.00 H new ATOM 0 HE21 GLN A 9 2.127 -4.640 -2.533 1.00 0.00 H new ATOM 0 HE22 GLN A 9 1.240 -5.528 -3.777 1.00 0.00 H new ATOM 152 N ARG A 10 -0.666 1.733 -3.235 1.00 0.00 N ATOM 153 CA ARG A 10 -1.786 2.664 -3.212 1.00 0.00 C ATOM 154 C ARG A 10 -1.728 3.563 -4.440 1.00 0.00 C ATOM 155 O ARG A 10 -2.712 4.219 -4.787 1.00 0.00 O ATOM 156 CB ARG A 10 -1.727 3.523 -1.944 1.00 0.00 C ATOM 157 CG ARG A 10 -2.733 3.014 -0.904 1.00 0.00 C ATOM 158 CD ARG A 10 -4.170 3.089 -1.445 1.00 0.00 C ATOM 159 NE ARG A 10 -4.297 4.138 -2.449 1.00 0.00 N ATOM 160 CZ ARG A 10 -5.457 4.387 -3.045 1.00 0.00 C ATOM 161 NH1 ARG A 10 -5.522 5.307 -3.961 1.00 0.00 N1+ ATOM 162 NH2 ARG A 10 -6.532 3.721 -2.711 1.00 0.00 N ATOM 0 H ARG A 10 -0.041 1.798 -2.432 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.719 2.100 -3.218 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.720 3.498 -1.527 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.944 4.562 -2.191 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.495 1.985 -0.636 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.652 3.608 0.007 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.449 2.129 -1.880 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.862 3.281 -0.625 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.478 4.692 -2.699 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.686 5.832 -4.217 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -6.409 5.504 -4.424 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.483 3.004 -1.987 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.419 3.919 -3.174 1.00 0.00 H new