USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 112 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 2 LYS NZ :NH3+ 165:sc=-0.00701 (180deg=-0.193) USER MOD Single : A 4 LYS NZ :NH3+ 167:sc= -0.0277 (180deg=-0.246) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN : amide:sc= -4.84! K(o=-4.8!,f=-0.63) USER MOD Single : A 12 THR OG1 : rot 20:sc= 1.38 USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 23.749 13.698 -2.713 1.00 13.72 N ATOM 19 CA LYS A 2 22.862 13.595 -3.866 1.00 13.19 C ATOM 20 C LYS A 2 22.243 12.202 -3.947 1.00 12.05 C ATOM 21 O LYS A 2 21.315 11.968 -4.721 1.00 11.96 O ATOM 22 CB LYS A 2 23.630 13.907 -5.153 1.00 13.87 C ATOM 23 CG LYS A 2 22.744 14.043 -6.381 1.00 14.32 C ATOM 24 CD LYS A 2 23.551 14.421 -7.615 1.00 15.08 C ATOM 25 CE LYS A 2 24.400 13.261 -8.108 1.00 15.61 C ATOM 26 NZ LYS A 2 23.566 12.154 -8.658 1.00 16.09 N ATOM 0 HA LYS A 2 22.059 14.323 -3.748 1.00 13.19 H new ATOM 0 HB2 LYS A 2 24.189 14.833 -5.016 1.00 13.87 H new ATOM 0 HB3 LYS A 2 24.360 13.117 -5.329 1.00 13.87 H new ATOM 0 HG2 LYS A 2 22.223 13.103 -6.560 1.00 14.32 H new ATOM 0 HG3 LYS A 2 21.981 14.800 -6.198 1.00 14.32 H new ATOM 0 HD2 LYS A 2 22.875 14.740 -8.408 1.00 15.08 H new ATOM 0 HD3 LYS A 2 24.194 15.270 -7.383 1.00 15.08 H new ATOM 0 HE2 LYS A 2 25.086 13.615 -8.877 1.00 15.61 H new ATOM 0 HE3 LYS A 2 25.009 12.883 -7.287 1.00 15.61 H new ATOM 0 HZ1 LYS A 2 24.167 11.506 -9.207 1.00 16.09 H new ATOM 0 HZ2 LYS A 2 23.120 11.634 -7.876 1.00 16.09 H new ATOM 0 HZ3 LYS A 2 22.828 12.549 -9.276 1.00 16.09 H new ATOM 40 N LEU A 3 22.765 11.281 -3.142 1.00 11.32 N ATOM 41 CA LEU A 3 22.266 9.916 -3.117 1.00 10.29 C ATOM 42 C LEU A 3 21.951 9.480 -1.690 1.00 9.21 C ATOM 43 O LEU A 3 22.807 9.541 -0.806 1.00 9.00 O ATOM 44 CB LEU A 3 23.282 8.956 -3.741 1.00 10.27 C ATOM 45 CG LEU A 3 23.739 9.311 -5.159 1.00 10.39 C ATOM 46 CD1 LEU A 3 24.835 10.367 -5.124 1.00 10.65 C ATOM 47 CD2 LEU A 3 24.219 8.067 -5.892 1.00 10.84 C ATOM 0 H LEU A 3 23.536 11.459 -2.498 1.00 11.32 H new ATOM 0 HA LEU A 3 21.348 9.886 -3.703 1.00 10.29 H new ATOM 0 HB2 LEU A 3 24.159 8.913 -3.095 1.00 10.27 H new ATOM 0 HB3 LEU A 3 22.849 7.956 -3.757 1.00 10.27 H new ATOM 0 HG LEU A 3 22.886 9.722 -5.699 1.00 10.39 H new ATOM 0 HD11 LEU A 3 25.145 10.604 -6.142 1.00 10.65 H new ATOM 0 HD12 LEU A 3 24.457 11.268 -4.641 1.00 10.65 H new ATOM 0 HD13 LEU A 3 25.689 9.986 -4.564 1.00 10.65 H new ATOM 0 HD21 LEU A 3 24.540 8.338 -6.898 1.00 10.84 H new ATOM 0 HD22 LEU A 3 25.056 7.626 -5.351 1.00 10.84 H new ATOM 0 HD23 LEU A 3 23.405 7.344 -5.953 1.00 10.84 H new ATOM 59 N LYS A 4 20.718 9.043 -1.474 1.00 8.75 N ATOM 60 CA LYS A 4 20.279 8.596 -0.158 1.00 7.88 C ATOM 61 C LYS A 4 20.281 7.074 -0.070 1.00 6.56 C ATOM 62 O LYS A 4 19.844 6.499 0.927 1.00 6.12 O ATOM 63 CB LYS A 4 18.881 9.134 0.138 1.00 8.37 C ATOM 64 CG LYS A 4 18.780 10.645 0.027 1.00 9.77 C ATOM 65 CD LYS A 4 17.346 11.090 -0.206 1.00 10.39 C ATOM 66 CE LYS A 4 17.241 12.603 -0.314 1.00 11.36 C ATOM 67 NZ LYS A 4 18.050 13.137 -1.445 1.00 12.01 N ATOM 0 H LYS A 4 20.000 8.988 -2.197 1.00 8.75 H new ATOM 0 HA LYS A 4 20.978 8.983 0.584 1.00 7.88 H new ATOM 0 HB2 LYS A 4 18.171 8.678 -0.552 1.00 8.37 H new ATOM 0 HB3 LYS A 4 18.588 8.831 1.143 1.00 8.37 H new ATOM 0 HG2 LYS A 4 19.161 11.104 0.939 1.00 9.77 H new ATOM 0 HG3 LYS A 4 19.408 10.994 -0.793 1.00 9.77 H new ATOM 0 HD2 LYS A 4 16.966 10.632 -1.119 1.00 10.39 H new ATOM 0 HD3 LYS A 4 16.718 10.738 0.612 1.00 10.39 H new ATOM 0 HE2 LYS A 4 16.197 12.886 -0.449 1.00 11.36 H new ATOM 0 HE3 LYS A 4 17.576 13.058 0.618 1.00 11.36 H new ATOM 0 HZ1 LYS A 4 17.785 14.127 -1.624 1.00 12.01 H new ATOM 0 HZ2 LYS A 4 19.060 13.087 -1.203 1.00 12.01 H new ATOM 0 HZ3 LYS A 4 17.870 12.570 -2.298 1.00 12.01 H new ATOM 81 N GLN A 5 20.775 6.426 -1.121 1.00 6.18 N ATOM 82 CA GLN A 5 20.830 4.970 -1.164 1.00 5.10 C ATOM 83 C GLN A 5 22.133 4.458 -0.557 1.00 4.85 C ATOM 84 O GLN A 5 23.179 4.465 -1.206 1.00 5.41 O ATOM 85 CB GLN A 5 20.687 4.477 -2.604 1.00 5.37 C ATOM 86 CG GLN A 5 19.329 4.781 -3.215 1.00 6.31 C ATOM 87 CD GLN A 5 19.273 4.479 -4.700 1.00 6.77 C ATOM 88 OE1 GLN A 5 18.940 3.365 -5.106 1.00 6.74 O ATOM 89 NE2 GLN A 5 19.597 5.473 -5.518 1.00 7.51 N ATOM 0 H GLN A 5 21.143 6.887 -1.953 1.00 6.18 H new ATOM 0 HA GLN A 5 20.001 4.579 -0.574 1.00 5.10 H new ATOM 0 HB2 GLN A 5 21.463 4.936 -3.216 1.00 5.37 H new ATOM 0 HB3 GLN A 5 20.856 3.400 -2.630 1.00 5.37 H new ATOM 0 HG2 GLN A 5 18.565 4.197 -2.701 1.00 6.31 H new ATOM 0 HG3 GLN A 5 19.090 5.832 -3.053 1.00 6.31 H new ATOM 0 HE21 GLN A 5 19.867 6.380 -5.137 1.00 7.51 H new ATOM 0 HE22 GLN A 5 19.576 5.330 -6.528 1.00 7.51 H new ATOM 98 N ASP A 6 22.058 4.018 0.695 1.00 4.37 N ATOM 99 CA ASP A 6 23.221 3.499 1.401 1.00 4.44 C ATOM 100 C ASP A 6 22.843 2.267 2.215 1.00 3.95 C ATOM 101 O ASP A 6 21.736 1.742 2.082 1.00 4.03 O ATOM 102 CB ASP A 6 23.810 4.581 2.312 1.00 5.16 C ATOM 103 CG ASP A 6 24.225 5.821 1.543 1.00 6.02 C ATOM 104 OD1 ASP A 6 23.378 6.720 1.365 1.00 6.55 O ATOM 105 OD2 ASP A 6 25.398 5.891 1.119 1.00 6.42 O ATOM 0 H ASP A 6 21.198 4.011 1.243 1.00 4.37 H new ATOM 0 HA ASP A 6 23.975 3.210 0.669 1.00 4.44 H new ATOM 0 HB2 ASP A 6 23.075 4.855 3.069 1.00 5.16 H new ATOM 0 HB3 ASP A 6 24.674 4.177 2.839 1.00 5.16 H new ATOM 110 N ILE A 7 23.762 1.802 3.057 1.00 4.03 N ATOM 111 CA ILE A 7 23.516 0.623 3.881 1.00 4.18 C ATOM 112 C ILE A 7 23.641 0.951 5.368 1.00 4.03 C ATOM 113 O ILE A 7 23.926 0.075 6.186 1.00 4.59 O ATOM 114 CB ILE A 7 24.497 -0.514 3.529 1.00 5.06 C ATOM 115 CG1 ILE A 7 24.754 -0.551 2.020 1.00 5.77 C ATOM 116 CG2 ILE A 7 23.950 -1.852 4.009 1.00 5.52 C ATOM 117 CD1 ILE A 7 25.817 -1.545 1.607 1.00 6.57 C ATOM 0 H ILE A 7 24.682 2.223 3.186 1.00 4.03 H new ATOM 0 HA ILE A 7 22.497 0.295 3.674 1.00 4.18 H new ATOM 0 HB ILE A 7 25.444 -0.325 4.035 1.00 5.06 H new ATOM 0 HG12 ILE A 7 23.823 -0.795 1.508 1.00 5.77 H new ATOM 0 HG13 ILE A 7 25.050 0.444 1.687 1.00 5.77 H new ATOM 0 HG21 ILE A 7 24.653 -2.645 3.754 1.00 5.52 H new ATOM 0 HG22 ILE A 7 23.813 -1.822 5.090 1.00 5.52 H new ATOM 0 HG23 ILE A 7 22.992 -2.047 3.527 1.00 5.52 H new ATOM 0 HD11 ILE A 7 25.943 -1.514 0.525 1.00 6.57 H new ATOM 0 HD12 ILE A 7 26.760 -1.290 2.090 1.00 6.57 H new ATOM 0 HD13 ILE A 7 25.514 -2.548 1.908 1.00 6.57 H new ATOM 129 N LEU A 8 23.418 2.213 5.717 1.00 3.78 N ATOM 130 CA LEU A 8 23.504 2.641 7.110 1.00 4.24 C ATOM 131 C LEU A 8 22.455 3.699 7.424 1.00 4.15 C ATOM 132 O LEU A 8 22.204 4.016 8.587 1.00 4.91 O ATOM 133 CB LEU A 8 24.903 3.179 7.426 1.00 5.10 C ATOM 134 CG LEU A 8 25.252 4.529 6.793 1.00 6.03 C ATOM 135 CD1 LEU A 8 26.432 5.164 7.513 1.00 6.66 C ATOM 136 CD2 LEU A 8 25.562 4.361 5.314 1.00 6.63 C ATOM 0 H LEU A 8 23.178 2.955 5.059 1.00 3.78 H new ATOM 0 HA LEU A 8 23.313 1.770 7.737 1.00 4.24 H new ATOM 0 HB2 LEU A 8 25.002 3.269 8.508 1.00 5.10 H new ATOM 0 HB3 LEU A 8 25.638 2.444 7.098 1.00 5.10 H new ATOM 0 HG LEU A 8 24.390 5.188 6.892 1.00 6.03 H new ATOM 0 HD11 LEU A 8 26.667 6.123 7.051 1.00 6.66 H new ATOM 0 HD12 LEU A 8 26.178 5.319 8.561 1.00 6.66 H new ATOM 0 HD13 LEU A 8 27.298 4.506 7.443 1.00 6.66 H new ATOM 0 HD21 LEU A 8 25.808 5.331 4.881 1.00 6.63 H new ATOM 0 HD22 LEU A 8 26.409 3.685 5.194 1.00 6.63 H new ATOM 0 HD23 LEU A 8 24.692 3.946 4.805 1.00 6.63 H new ATOM 148 N ASN A 9 21.847 4.240 6.378 1.00 3.64 N ATOM 149 CA ASN A 9 20.819 5.264 6.535 1.00 4.09 C ATOM 150 C ASN A 9 19.455 4.625 6.780 1.00 3.65 C ATOM 151 O ASN A 9 18.637 5.153 7.533 1.00 4.39 O ATOM 152 CB ASN A 9 20.763 6.159 5.294 1.00 4.82 C ATOM 153 CG ASN A 9 20.024 5.509 4.140 1.00 5.28 C ATOM 154 OD1 ASN A 9 18.828 5.729 3.951 1.00 5.88 O ATOM 155 ND2 ASN A 9 20.733 4.696 3.366 1.00 5.40 N ATOM 0 H ASN A 9 22.047 3.988 5.410 1.00 3.64 H new ATOM 0 HA ASN A 9 21.077 5.876 7.400 1.00 4.09 H new ATOM 0 HB2 ASN A 9 20.274 7.099 5.550 1.00 4.82 H new ATOM 0 HB3 ASN A 9 21.778 6.402 4.980 1.00 4.82 H new ATOM 0 HD21 ASN A 9 20.288 4.225 2.578 1.00 5.40 H new ATOM 0 HD22 ASN A 9 21.723 4.542 3.559 1.00 5.40 H new ATOM 162 N LEU A 10 19.221 3.483 6.140 1.00 2.89 N ATOM 163 CA LEU A 10 17.958 2.766 6.281 1.00 3.16 C ATOM 164 C LEU A 10 18.056 1.378 5.657 1.00 3.00 C ATOM 165 O LEU A 10 18.587 1.216 4.559 1.00 3.34 O ATOM 166 CB LEU A 10 16.820 3.553 5.630 1.00 4.00 C ATOM 167 CG LEU A 10 15.433 2.912 5.746 1.00 4.95 C ATOM 168 CD1 LEU A 10 15.003 2.825 7.203 1.00 5.53 C ATOM 169 CD2 LEU A 10 14.416 3.700 4.935 1.00 5.82 C ATOM 0 H LEU A 10 19.892 3.033 5.517 1.00 2.89 H new ATOM 0 HA LEU A 10 17.746 2.657 7.345 1.00 3.16 H new ATOM 0 HB2 LEU A 10 16.783 4.545 6.079 1.00 4.00 H new ATOM 0 HB3 LEU A 10 17.052 3.690 4.574 1.00 4.00 H new ATOM 0 HG LEU A 10 15.486 1.900 5.345 1.00 4.95 H new ATOM 0 HD11 LEU A 10 14.016 2.367 7.264 1.00 5.53 H new ATOM 0 HD12 LEU A 10 15.719 2.219 7.758 1.00 5.53 H new ATOM 0 HD13 LEU A 10 14.966 3.826 7.632 1.00 5.53 H new ATOM 0 HD21 LEU A 10 13.436 3.232 5.027 1.00 5.82 H new ATOM 0 HD22 LEU A 10 14.367 4.723 5.308 1.00 5.82 H new ATOM 0 HD23 LEU A 10 14.716 3.710 3.887 1.00 5.82 H new ATOM 181 N ARG A 11 17.541 0.380 6.366 1.00 3.22 N ATOM 182 CA ARG A 11 17.567 -0.996 5.884 1.00 3.83 C ATOM 183 C ARG A 11 16.641 -1.169 4.683 1.00 3.89 C ATOM 184 O ARG A 11 15.451 -0.867 4.763 1.00 4.53 O ATOM 185 CB ARG A 11 17.157 -1.956 7.004 1.00 4.72 C ATOM 186 CG ARG A 11 18.011 -1.829 8.253 1.00 5.10 C ATOM 187 CD ARG A 11 17.590 -2.823 9.323 1.00 6.23 C ATOM 188 NE ARG A 11 17.715 -4.204 8.868 1.00 6.90 N ATOM 189 CZ ARG A 11 17.671 -5.254 9.680 1.00 7.99 C ATOM 190 NH1 ARG A 11 17.515 -5.081 10.986 1.00 8.52 N ATOM 191 NH2 ARG A 11 17.784 -6.480 9.190 1.00 8.73 N ATOM 0 H ARG A 11 17.100 0.498 7.278 1.00 3.22 H new ATOM 0 HA ARG A 11 18.585 -1.228 5.570 1.00 3.83 H new ATOM 0 HB2 ARG A 11 16.115 -1.773 7.266 1.00 4.72 H new ATOM 0 HB3 ARG A 11 17.217 -2.980 6.635 1.00 4.72 H new ATOM 0 HG2 ARG A 11 19.058 -1.991 7.997 1.00 5.10 H new ATOM 0 HG3 ARG A 11 17.933 -0.815 8.646 1.00 5.10 H new ATOM 0 HD2 ARG A 11 18.202 -2.678 10.213 1.00 6.23 H new ATOM 0 HD3 ARG A 11 16.557 -2.629 9.612 1.00 6.23 H new ATOM 0 HE ARG A 11 17.843 -4.372 7.870 1.00 6.90 H new ATOM 0 HH11 ARG A 11 17.428 -4.140 11.369 1.00 8.52 H new ATOM 0 HH12 ARG A 11 17.482 -5.889 11.607 1.00 8.52 H new ATOM 0 HH21 ARG A 11 17.905 -6.619 8.187 1.00 8.73 H new ATOM 0 HH22 ARG A 11 17.750 -7.285 9.816 1.00 8.73 H new ATOM 205 N THR A 12 17.204 -1.655 3.576 1.00 3.70 N ATOM 206 CA THR A 12 16.445 -1.873 2.345 1.00 4.16 C ATOM 207 C THR A 12 15.616 -0.647 1.975 1.00 3.92 C ATOM 208 O THR A 12 14.472 -0.501 2.411 1.00 4.67 O ATOM 209 CB THR A 12 15.518 -3.101 2.454 1.00 5.12 C ATOM 210 OG1 THR A 12 14.593 -2.931 3.535 1.00 5.44 O ATOM 211 CG2 THR A 12 16.328 -4.371 2.672 1.00 5.83 C ATOM 0 H THR A 12 18.190 -1.907 3.508 1.00 3.70 H new ATOM 0 HA THR A 12 17.178 -2.057 1.560 1.00 4.16 H new ATOM 0 HB THR A 12 14.966 -3.192 1.518 1.00 5.12 H new ATOM 0 HG1 THR A 12 14.525 -1.980 3.761 1.00 5.44 H new ATOM 0 HG21 THR A 12 15.654 -5.224 2.746 1.00 5.83 H new ATOM 0 HG22 THR A 12 17.008 -4.517 1.833 1.00 5.83 H new ATOM 0 HG23 THR A 12 16.903 -4.282 3.594 1.00 5.83 H new ATOM 219 N ASP A 13 16.198 0.234 1.166 1.00 3.22 N ATOM 220 CA ASP A 13 15.513 1.450 0.743 1.00 3.33 C ATOM 221 C ASP A 13 14.807 1.246 -0.597 1.00 3.09 C ATOM 222 O ASP A 13 15.449 1.155 -1.643 1.00 3.22 O ATOM 223 CB ASP A 13 16.506 2.609 0.636 1.00 3.75 C ATOM 224 CG ASP A 13 15.823 3.929 0.342 1.00 4.30 C ATOM 225 OD1 ASP A 13 15.569 4.216 -0.846 1.00 4.78 O ATOM 226 OD2 ASP A 13 15.540 4.676 1.301 1.00 4.64 O ATOM 0 H ASP A 13 17.141 0.128 0.791 1.00 3.22 H new ATOM 0 HA ASP A 13 14.761 1.690 1.495 1.00 3.33 H new ATOM 0 HB2 ASP A 13 17.065 2.692 1.568 1.00 3.75 H new ATOM 0 HB3 ASP A 13 17.228 2.393 -0.151 1.00 3.75 H new