USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 114 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 NoAdj-H: A 33 LYS HZ1 : A 33 LYS NZ : A 30 GLU CD :(NH2R) USER MOD NoAdj-H: A 33 LYS HZ3 : A 33 LYS NZ : A 30 GLU CD :(NH2R) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN :FLIP amide:sc= -0.905 F(o=-3.8!,f=-0.91) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl -177:sc=-0.00142 (180deg=-0.0125) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 29 5.688 3.033 8.783 1.00 0.00 C HETATM 2 O ACE A 29 6.275 4.038 9.167 1.00 0.00 O HETATM 3 CH3 ACE A 29 4.884 2.238 9.760 1.00 0.00 C HETATM 0 H1 ACE A 29 3.844 2.206 9.435 1.00 0.00 H new HETATM 0 H2 ACE A 29 5.278 1.223 9.815 1.00 0.00 H new HETATM 0 H3 ACE A 29 4.942 2.704 10.744 1.00 0.00 H new ATOM 4 N GLU A 30 5.797 2.669 7.482 1.00 0.00 N ATOM 5 CA GLU A 30 5.217 1.580 6.713 1.00 0.00 C ATOM 6 C GLU A 30 3.745 1.566 6.295 1.00 0.00 C ATOM 7 O GLU A 30 3.473 1.193 5.159 1.00 0.00 O ATOM 8 CB GLU A 30 5.850 0.182 7.012 1.00 0.00 C ATOM 9 CG GLU A 30 5.804 -0.822 5.796 1.00 0.00 C ATOM 10 CD GLU A 30 6.474 -0.308 4.525 1.00 0.00 C ATOM 11 OE2 GLU A 30 5.960 -0.523 3.426 1.00 0.00 O ATOM 0 H GLU A 30 6.389 3.232 6.871 1.00 0.00 H new ATOM 0 HA GLU A 30 5.563 1.917 5.736 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.888 0.323 7.314 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.330 -0.266 7.859 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.284 -1.755 6.093 1.00 0.00 H new ATOM 0 HG3 GLU A 30 4.763 -1.056 5.574 1.00 0.00 H new ATOM 19 N ALA A 31 2.756 1.962 7.136 1.00 0.00 N ATOM 20 CA ALA A 31 1.341 1.669 6.874 1.00 0.00 C ATOM 21 C ALA A 31 0.730 2.211 5.560 1.00 0.00 C ATOM 22 O ALA A 31 -0.029 1.484 4.926 1.00 0.00 O ATOM 23 CB ALA A 31 0.449 1.983 8.083 1.00 0.00 C ATOM 0 H ALA A 31 2.921 2.483 7.997 1.00 0.00 H new ATOM 0 HA ALA A 31 1.359 0.592 6.707 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.588 1.750 7.840 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.766 1.382 8.935 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.534 3.040 8.333 1.00 0.00 H new ATOM 29 N HIS A 32 1.029 3.475 5.118 1.00 0.00 N ATOM 30 CA HIS A 32 0.790 3.942 3.712 1.00 0.00 C ATOM 31 C HIS A 32 1.739 3.418 2.660 1.00 0.00 C ATOM 32 O HIS A 32 1.209 2.889 1.697 1.00 0.00 O ATOM 33 CB HIS A 32 0.576 5.486 3.534 1.00 0.00 C ATOM 34 CG HIS A 32 -0.474 6.037 4.472 1.00 0.00 C ATOM 35 ND1 HIS A 32 -1.810 5.754 4.321 1.00 0.00 N ATOM 36 CD2 HIS A 32 -0.353 6.782 5.596 1.00 0.00 C ATOM 37 CE1 HIS A 32 -2.483 6.308 5.323 1.00 0.00 C ATOM 38 NE2 HIS A 32 -1.618 6.936 6.110 1.00 0.00 N ATOM 0 H HIS A 32 1.438 4.190 5.719 1.00 0.00 H new ATOM 0 HA HIS A 32 -0.170 3.461 3.525 1.00 0.00 H new ATOM 0 HB2 HIS A 32 1.520 6.003 3.707 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.283 5.693 2.505 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.562 7.179 6.009 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -3.551 6.256 5.472 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.854 7.450 6.959 1.00 0.00 H new ATOM 47 N LYS A 33 3.099 3.442 2.763 1.00 0.00 N ATOM 48 CA LYS A 33 3.960 2.923 1.637 1.00 0.00 C ATOM 49 C LYS A 33 3.759 1.422 1.382 1.00 0.00 C ATOM 50 O LYS A 33 3.811 0.989 0.229 1.00 0.00 O ATOM 51 CB LYS A 33 5.530 3.153 1.688 1.00 0.00 C ATOM 52 CG LYS A 33 6.064 2.950 3.240 1.00 0.00 C ATOM 53 CD LYS A 33 7.531 2.820 3.936 1.00 0.00 C ATOM 54 CE LYS A 33 8.086 1.369 3.661 1.00 0.00 C ATOM 55 NZ LYS A 33 7.614 0.421 4.656 1.00 0.00 N ATOM 0 H LYS A 33 3.612 3.796 3.570 1.00 0.00 H new ATOM 0 HA LYS A 33 3.584 3.561 0.837 1.00 0.00 H new ATOM 0 HB2 LYS A 33 6.033 2.451 1.024 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.774 4.155 1.336 1.00 0.00 H new ATOM 0 HG2 LYS A 33 5.607 3.784 3.773 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.552 2.044 3.565 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.211 3.569 3.530 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.459 3.002 5.008 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.776 1.042 2.669 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.176 1.389 3.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.997 -0.523 4.446 1.00 0.00 H new ATOM 69 N ASN A 34 3.543 0.586 2.419 1.00 0.00 N ATOM 70 CA ASN A 34 2.533 -0.476 2.230 1.00 0.00 C ATOM 71 C ASN A 34 0.950 -0.449 2.032 1.00 0.00 C ATOM 72 O ASN A 34 0.709 -1.027 0.993 1.00 0.00 O ATOM 73 CB ASN A 34 2.715 -1.358 3.515 1.00 0.00 C ATOM 74 CG ASN A 34 2.263 -2.829 3.520 1.00 0.00 C ATOM 75 OD1 ASN A 34 0.948 -2.973 3.273 1.00 0.00 O flip ATOM 76 ND2 ASN A 34 3.007 -3.784 3.744 1.00 0.00 N flip ATOM 0 H ASN A 34 4.010 0.615 3.325 1.00 0.00 H new ATOM 0 HA ASN A 34 2.776 -0.695 1.190 1.00 0.00 H new ATOM 0 HB2 ASN A 34 3.775 -1.346 3.767 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.189 -0.856 4.327 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.998 -3.627 3.926 1.00 0.00 H new ATOM 0 HD22 ASN A 34 2.632 -4.733 3.747 1.00 0.00 H new ATOM 83 N ARG A 35 -0.213 0.082 2.664 1.00 0.00 N ATOM 84 CA ARG A 35 -1.583 -0.272 2.134 1.00 0.00 C ATOM 85 C ARG A 35 -1.796 0.149 0.702 1.00 0.00 C ATOM 86 O ARG A 35 -2.582 -0.514 0.027 1.00 0.00 O ATOM 87 CB ARG A 35 -2.936 -0.094 2.999 1.00 0.00 C ATOM 88 CG ARG A 35 -4.090 -1.122 2.373 1.00 0.00 C ATOM 89 CD ARG A 35 -3.900 -2.645 1.746 1.00 0.00 C ATOM 90 NE ARG A 35 -5.281 -2.948 1.155 1.00 0.00 N ATOM 91 CZ ARG A 35 -6.038 -4.031 1.433 1.00 0.00 C ATOM 92 NH1 ARG A 35 -5.528 -5.190 1.835 1.00 0.00 N ATOM 93 NH2 ARG A 35 -7.366 -3.947 1.290 1.00 0.00 N ATOM 0 H ARG A 35 -0.206 0.703 3.473 1.00 0.00 H new ATOM 0 HA ARG A 35 -1.459 -1.349 2.244 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.750 -0.324 4.048 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.282 0.939 2.956 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.823 -1.238 3.171 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.571 -0.551 1.579 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.120 -2.674 0.985 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.623 -3.366 2.515 1.00 0.00 H new ATOM 0 HE ARG A 35 -5.662 -2.272 0.493 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.519 -5.292 1.947 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.145 -5.978 2.032 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.791 -3.075 0.975 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.953 -4.755 1.496 1.00 0.00 H new ATOM 107 N LYS A 36 -1.080 1.193 0.182 1.00 0.00 N ATOM 108 CA LYS A 36 -1.100 1.232 -1.300 1.00 0.00 C ATOM 109 C LYS A 36 -0.704 -0.119 -2.052 1.00 0.00 C ATOM 110 O LYS A 36 -1.458 -0.550 -2.931 1.00 0.00 O ATOM 111 CB LYS A 36 -0.028 2.237 -1.858 1.00 0.00 C ATOM 112 CG LYS A 36 1.260 2.506 -1.048 1.00 0.00 C ATOM 113 CD LYS A 36 2.469 2.917 -1.950 1.00 0.00 C ATOM 114 CE LYS A 36 2.831 4.431 -2.033 1.00 0.00 C ATOM 115 NZ LYS A 36 1.829 5.264 -2.784 1.00 0.00 N ATOM 0 H LYS A 36 -0.558 1.914 0.681 1.00 0.00 H new ATOM 0 HA LYS A 36 -2.142 1.490 -1.491 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.274 1.878 -2.842 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -0.526 3.195 -2.007 1.00 0.00 H new ATOM 0 HG2 LYS A 36 1.069 3.297 -0.322 1.00 0.00 H new ATOM 0 HG3 LYS A 36 1.522 1.611 -0.483 1.00 0.00 H new ATOM 0 HD2 LYS A 36 3.349 2.381 -1.595 1.00 0.00 H new ATOM 0 HD3 LYS A 36 2.267 2.565 -2.962 1.00 0.00 H new ATOM 0 HE2 LYS A 36 2.930 4.825 -1.022 1.00 0.00 H new ATOM 0 HE3 LYS A 36 3.805 4.535 -2.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 2.141 6.256 -2.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 1.750 4.915 -3.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 0.902 5.197 -2.317 1.00 0.00 H new ATOM 129 N LEU A 37 0.434 -0.809 -1.741 1.00 0.00 N ATOM 130 CA LEU A 37 1.395 -1.028 -2.819 1.00 0.00 C ATOM 131 C LEU A 37 1.123 -1.789 -4.157 1.00 0.00 C ATOM 132 O LEU A 37 1.391 -1.198 -5.203 1.00 0.00 O ATOM 133 CB LEU A 37 2.659 -1.899 -2.096 1.00 0.00 C ATOM 134 CG LEU A 37 2.588 -3.390 -1.320 1.00 0.00 C ATOM 135 CD1 LEU A 37 1.880 -3.400 0.098 1.00 0.00 C ATOM 136 CD2 LEU A 37 1.738 -4.453 -2.013 1.00 0.00 C ATOM 0 H LEU A 37 0.680 -1.188 -0.826 1.00 0.00 H new ATOM 0 HA LEU A 37 1.499 -0.008 -3.189 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.402 -2.025 -2.884 1.00 0.00 H new ATOM 0 HB3 LEU A 37 3.087 -1.218 -1.361 1.00 0.00 H new ATOM 0 HG LEU A 37 3.658 -3.595 -1.297 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.892 -4.412 0.504 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.412 -2.731 0.775 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.848 -3.064 -0.008 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.761 -5.374 -1.430 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.710 -4.100 -2.095 1.00 0.00 H new ATOM 0 HD23 LEU A 37 2.136 -4.644 -3.009 1.00 0.00 H new ATOM 148 N MET A 38 0.610 -3.036 -4.270 1.00 0.00 N ATOM 149 CA MET A 38 -0.349 -3.623 -5.219 1.00 0.00 C ATOM 150 C MET A 38 -1.842 -3.356 -5.004 1.00 0.00 C ATOM 151 O MET A 38 -2.576 -2.980 -5.920 1.00 0.00 O ATOM 152 CB MET A 38 -0.134 -5.210 -5.292 1.00 0.00 C ATOM 153 CG MET A 38 1.158 -5.788 -5.987 1.00 0.00 C ATOM 154 SD MET A 38 1.127 -7.652 -6.026 1.00 0.00 S ATOM 155 CE MET A 38 0.908 -8.244 -4.284 1.00 0.00 C ATOM 0 H MET A 38 0.905 -3.747 -3.601 1.00 0.00 H new ATOM 0 HA MET A 38 -0.112 -3.101 -6.146 1.00 0.00 H new ATOM 0 HB2 MET A 38 -0.153 -5.589 -4.270 1.00 0.00 H new ATOM 0 HB3 MET A 38 -0.998 -5.633 -5.805 1.00 0.00 H new ATOM 0 HG2 MET A 38 1.231 -5.402 -7.004 1.00 0.00 H new ATOM 0 HG3 MET A 38 2.045 -5.448 -5.452 1.00 0.00 H new ATOM 0 HE1 MET A 38 0.939 -9.333 -4.263 1.00 0.00 H new ATOM 0 HE2 MET A 38 1.709 -7.846 -3.661 1.00 0.00 H new ATOM 0 HE3 MET A 38 -0.053 -7.901 -3.901 1.00 0.00 H new ATOM 165 N GLU A 39 -2.298 -3.603 -3.747 1.00 0.00 N ATOM 166 CA GLU A 39 -3.692 -3.935 -3.379 1.00 0.00 C ATOM 167 C GLU A 39 -4.685 -2.747 -3.564 1.00 0.00 C ATOM 168 O GLU A 39 -5.822 -2.990 -3.980 1.00 0.00 O ATOM 169 CB GLU A 39 -4.029 -4.932 -2.169 1.00 0.00 C ATOM 170 CG GLU A 39 -2.912 -5.033 -1.114 1.00 0.00 C ATOM 171 CD GLU A 39 -2.982 -6.254 -0.198 1.00 0.00 C ATOM 172 OE1 GLU A 39 -2.845 -7.407 -0.678 1.00 0.00 O ATOM 173 OE2 GLU A 39 -3.170 -6.042 1.033 1.00 0.00 O ATOM 0 H GLU A 39 -1.679 -3.574 -2.937 1.00 0.00 H new ATOM 0 HA GLU A 39 -3.884 -4.671 -4.160 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -4.946 -4.600 -1.682 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -4.224 -5.925 -2.573 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -1.951 -5.040 -1.627 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -2.937 -4.135 -0.496 1.00 0.00 H new ATOM 181 N ILE A 40 -4.303 -1.451 -3.260 1.00 0.00 N ATOM 182 CA ILE A 40 -5.187 -0.265 -3.357 1.00 0.00 C ATOM 183 C ILE A 40 -5.427 0.218 -4.793 1.00 0.00 C ATOM 184 O ILE A 40 -6.545 0.621 -5.113 1.00 0.00 O ATOM 185 CB ILE A 40 -4.660 0.797 -2.348 1.00 0.00 C ATOM 186 CG1 ILE A 40 -5.158 0.395 -0.871 1.00 0.00 C ATOM 187 CG2 ILE A 40 -5.130 2.248 -2.584 1.00 0.00 C ATOM 188 CD1 ILE A 40 -6.693 0.223 -0.648 1.00 0.00 C ATOM 0 H ILE A 40 -3.362 -1.220 -2.940 1.00 0.00 H new ATOM 0 HA ILE A 40 -6.205 -0.523 -3.066 1.00 0.00 H new ATOM 0 HB ILE A 40 -3.578 0.788 -2.480 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -4.672 -0.541 -0.596 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -4.801 1.156 -0.177 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -4.701 2.898 -1.822 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -4.804 2.580 -3.570 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -6.218 2.292 -2.528 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -6.882 -0.047 0.391 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -7.201 1.160 -0.877 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -7.070 -0.564 -1.302 1.00 0.00 H new ATOM 200 N ILE A 41 -4.434 0.193 -5.725 1.00 0.00 N ATOM 201 CA ILE A 41 -3.683 1.437 -6.178 1.00 0.00 C ATOM 202 C ILE A 41 -4.609 2.589 -6.742 1.00 0.00 C ATOM 203 O ILE A 41 -4.253 3.771 -6.652 1.00 0.00 O ATOM 204 CB ILE A 41 -2.473 1.093 -7.138 1.00 0.00 C ATOM 205 CG1 ILE A 41 -1.295 0.362 -6.256 1.00 0.00 C ATOM 206 CG2 ILE A 41 -1.882 2.274 -7.999 1.00 0.00 C ATOM 207 CD1 ILE A 41 -0.565 1.383 -5.278 1.00 0.00 C ATOM 0 H ILE A 41 -4.123 -0.663 -6.186 1.00 0.00 H new ATOM 0 HA ILE A 41 -3.254 1.856 -5.268 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.889 0.430 -7.897 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.729 -0.451 -5.674 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.562 -0.084 -6.928 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -1.060 1.902 -8.611 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.661 2.679 -8.645 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.516 3.059 -7.337 1.00 0.00 H new ATOM 0 HD11 ILE A 41 0.206 0.858 -4.714 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -0.108 2.182 -5.862 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -1.293 1.809 -4.588 1.00 0.00 H new HETATM 219 N NH2 A 42 -5.819 2.268 -7.252 1.00 0.00 N TER 220 NH2 A 42