USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 122 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.529) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 150:sc= -3.04! (180deg=-4.93!) USER MOD ----------------------------------------------------------------- ATOM 11 N LEU A 2 -0.254 5.664 3.957 1.00 0.00 N ATOM 12 CA LEU A 2 0.252 4.464 4.703 1.00 0.00 C ATOM 13 C LEU A 2 -0.208 3.205 3.987 1.00 0.00 C ATOM 14 O LEU A 2 -1.139 2.539 4.401 1.00 0.00 O ATOM 15 CB LEU A 2 -0.360 4.553 6.102 1.00 0.00 C ATOM 16 CG LEU A 2 0.504 3.773 7.093 1.00 0.00 C ATOM 17 CD1 LEU A 2 0.611 2.314 6.641 1.00 0.00 C ATOM 18 CD2 LEU A 2 1.901 4.395 7.145 1.00 0.00 C ATOM 0 HA LEU A 2 1.340 4.433 4.759 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -0.434 5.596 6.411 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -1.373 4.151 6.093 1.00 0.00 H new ATOM 0 HG LEU A 2 0.049 3.812 8.083 1.00 0.00 H new ATOM 0 HD11 LEU A 2 1.227 1.758 7.348 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -0.384 1.871 6.601 1.00 0.00 H new ATOM 0 HD13 LEU A 2 1.067 2.272 5.652 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.520 3.841 7.851 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.355 4.354 6.155 1.00 0.00 H new ATOM 0 HD23 LEU A 2 1.825 5.434 7.466 1.00 0.00 H new ATOM 30 N TRP A 3 0.411 2.910 2.893 1.00 0.00 N ATOM 31 CA TRP A 3 -0.008 1.727 2.103 1.00 0.00 C ATOM 32 C TRP A 3 1.183 1.080 1.392 1.00 0.00 C ATOM 33 O TRP A 3 1.251 -0.117 1.300 1.00 0.00 O ATOM 34 CB TRP A 3 -0.978 2.331 1.113 1.00 0.00 C ATOM 35 CG TRP A 3 -0.209 2.993 0.054 1.00 0.00 C ATOM 36 CD1 TRP A 3 0.475 4.140 0.177 1.00 0.00 C ATOM 37 CD2 TRP A 3 -0.021 2.543 -1.285 1.00 0.00 C ATOM 38 NE1 TRP A 3 1.094 4.409 -1.016 1.00 0.00 N ATOM 39 CE2 TRP A 3 0.810 3.455 -1.958 1.00 0.00 C ATOM 40 CE3 TRP A 3 -0.483 1.424 -1.960 1.00 0.00 C ATOM 41 CZ2 TRP A 3 1.154 3.275 -3.288 1.00 0.00 C ATOM 42 CZ3 TRP A 3 -0.147 1.229 -3.297 1.00 0.00 C ATOM 43 CH2 TRP A 3 0.682 2.152 -3.960 1.00 0.00 C ATOM 0 H TRP A 3 1.194 3.437 2.506 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.440 0.929 2.707 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.618 1.557 0.689 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.631 3.047 1.611 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.529 4.750 1.067 1.00 0.00 H new ATOM 0 HE1 TRP A 3 1.692 5.219 -1.182 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.104 0.703 -1.449 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 1.779 3.995 -3.795 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.524 0.367 -3.827 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.953 1.989 -4.993 1.00 0.00 H new ATOM 54 N LYS A 4 2.111 1.863 0.884 1.00 0.00 N ATOM 55 CA LYS A 4 3.290 1.311 0.180 1.00 0.00 C ATOM 56 C LYS A 4 3.852 0.107 0.935 1.00 0.00 C ATOM 57 O LYS A 4 4.448 -0.780 0.356 1.00 0.00 O ATOM 58 CB LYS A 4 4.279 2.463 0.161 1.00 0.00 C ATOM 59 CG LYS A 4 4.991 2.498 -1.186 1.00 0.00 C ATOM 60 CD LYS A 4 3.951 2.670 -2.291 1.00 0.00 C ATOM 61 CE LYS A 4 4.145 1.586 -3.354 1.00 0.00 C ATOM 62 NZ LYS A 4 4.425 2.327 -4.615 1.00 0.00 N ATOM 0 H LYS A 4 2.089 2.881 0.936 1.00 0.00 H new ATOM 0 HA LYS A 4 3.057 0.951 -0.822 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.760 3.405 0.335 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.005 2.346 0.965 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.708 3.319 -1.212 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.554 1.577 -1.339 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.947 2.607 -1.872 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.046 3.657 -2.743 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.970 0.923 -3.095 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.255 0.965 -3.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.569 1.650 -5.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.620 2.945 -4.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 5.282 2.904 -4.495 1.00 0.00 H new ATOM 76 N THR A 5 3.637 0.055 2.219 1.00 0.00 N ATOM 77 CA THR A 5 4.108 -1.106 2.999 1.00 0.00 C ATOM 78 C THR A 5 3.089 -2.241 2.874 1.00 0.00 C ATOM 79 O THR A 5 3.458 -3.373 2.770 1.00 0.00 O ATOM 80 CB THR A 5 4.217 -0.611 4.438 1.00 0.00 C ATOM 81 OG1 THR A 5 4.930 -1.566 5.208 1.00 0.00 O ATOM 82 CG2 THR A 5 2.825 -0.422 5.020 1.00 0.00 C ATOM 0 H THR A 5 3.153 0.773 2.758 1.00 0.00 H new ATOM 0 HA THR A 5 5.065 -1.493 2.650 1.00 0.00 H new ATOM 0 HB THR A 5 4.746 0.342 4.457 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.004 -1.251 6.133 1.00 0.00 H new ATOM 0 HG21 THR A 5 2.905 -0.068 6.048 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.279 0.311 4.426 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.292 -1.373 5.004 1.00 0.00 H new ATOM 90 N LEU A 6 1.811 -1.928 2.859 1.00 0.00 N ATOM 91 CA LEU A 6 0.740 -2.978 2.727 1.00 0.00 C ATOM 92 C LEU A 6 1.076 -3.948 1.599 1.00 0.00 C ATOM 93 O LEU A 6 0.793 -5.126 1.681 1.00 0.00 O ATOM 94 CB LEU A 6 -0.540 -2.208 2.404 1.00 0.00 C ATOM 95 CG LEU A 6 -1.168 -1.664 3.694 1.00 0.00 C ATOM 96 CD1 LEU A 6 -0.085 -1.108 4.624 1.00 0.00 C ATOM 97 CD2 LEU A 6 -2.136 -0.546 3.337 1.00 0.00 C ATOM 0 H LEU A 6 1.458 -0.974 2.934 1.00 0.00 H new ATOM 0 HA LEU A 6 0.641 -3.573 3.635 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.317 -1.386 1.724 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.248 -2.861 1.893 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.691 -2.473 4.204 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.548 -0.726 5.534 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.618 -1.901 4.879 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.447 -0.300 4.121 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.588 -0.152 4.247 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.598 0.251 2.825 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.916 -0.935 2.683 1.00 0.00 H new ATOM 109 N LEU A 7 1.710 -3.468 0.566 1.00 0.00 N ATOM 110 CA LEU A 7 2.113 -4.371 -0.550 1.00 0.00 C ATOM 111 C LEU A 7 3.629 -4.490 -0.548 1.00 0.00 C ATOM 112 O LEU A 7 4.281 -4.423 -1.573 1.00 0.00 O ATOM 113 CB LEU A 7 1.621 -3.777 -1.892 1.00 0.00 C ATOM 114 CG LEU A 7 1.407 -2.248 -1.851 1.00 0.00 C ATOM 115 CD1 LEU A 7 0.229 -1.895 -0.936 1.00 0.00 C ATOM 116 CD2 LEU A 7 2.670 -1.540 -1.362 1.00 0.00 C ATOM 0 H LEU A 7 1.967 -2.488 0.445 1.00 0.00 H new ATOM 0 HA LEU A 7 1.670 -5.359 -0.423 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.346 -4.013 -2.671 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.684 -4.259 -2.171 1.00 0.00 H new ATOM 0 HG LEU A 7 1.184 -1.911 -2.863 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.093 -0.814 -0.919 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.678 -2.369 -1.311 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.433 -2.251 0.074 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.499 -0.464 -1.340 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.917 -1.888 -0.359 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.496 -1.762 -2.037 1.00 0.00 H new ATOM 128 N LYS A 8 4.188 -4.682 0.614 1.00 0.00 N ATOM 129 CA LYS A 8 5.655 -4.832 0.742 1.00 0.00 C ATOM 130 C LYS A 8 6.139 -6.028 -0.080 1.00 0.00 C ATOM 131 O LYS A 8 7.324 -6.209 -0.281 1.00 0.00 O ATOM 132 CB LYS A 8 5.908 -5.070 2.239 1.00 0.00 C ATOM 133 CG LYS A 8 4.932 -6.129 2.786 1.00 0.00 C ATOM 134 CD LYS A 8 4.186 -5.565 4.002 1.00 0.00 C ATOM 135 CE LYS A 8 2.673 -5.579 3.734 1.00 0.00 C ATOM 136 NZ LYS A 8 2.147 -6.736 4.505 1.00 0.00 N ATOM 0 H LYS A 8 3.676 -4.742 1.494 1.00 0.00 H new ATOM 0 HA LYS A 8 6.190 -3.956 0.375 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.936 -5.399 2.393 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.787 -4.136 2.788 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.221 -6.416 2.012 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.478 -7.030 3.067 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.414 -6.158 4.888 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.520 -4.547 4.206 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.208 -4.648 4.057 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.463 -5.688 2.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.214 -7.006 4.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.802 -7.539 4.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.057 -6.473 5.507 1.00 0.00 H new ATOM 150 N LYS A 9 5.216 -6.840 -0.549 1.00 0.00 N ATOM 151 CA LYS A 9 5.562 -8.050 -1.355 1.00 0.00 C ATOM 152 C LYS A 9 4.342 -8.976 -1.406 1.00 0.00 C ATOM 153 O LYS A 9 4.222 -9.821 -2.273 1.00 0.00 O ATOM 154 CB LYS A 9 6.715 -8.726 -0.606 1.00 0.00 C ATOM 155 CG LYS A 9 6.815 -10.193 -1.015 1.00 0.00 C ATOM 156 CD LYS A 9 8.151 -10.755 -0.542 1.00 0.00 C ATOM 157 CE LYS A 9 7.968 -11.438 0.815 1.00 0.00 C ATOM 158 NZ LYS A 9 9.338 -11.865 1.224 1.00 0.00 N ATOM 0 H LYS A 9 4.216 -6.707 -0.401 1.00 0.00 H new ATOM 0 HA LYS A 9 5.845 -7.807 -2.379 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.652 -8.214 -0.826 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.555 -8.650 0.469 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.993 -10.761 -0.579 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.730 -10.288 -2.098 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.536 -11.468 -1.271 1.00 0.00 H new ATOM 0 HD3 LYS A 9 8.886 -9.954 -0.461 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.534 -10.755 1.545 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.295 -12.292 0.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 9.292 -12.342 2.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.724 -12.521 0.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.955 -11.031 1.296 1.00 0.00 H new ATOM 172 N VAL A 10 3.439 -8.809 -0.473 1.00 0.00 N ATOM 173 CA VAL A 10 2.214 -9.643 -0.425 1.00 0.00 C ATOM 174 C VAL A 10 1.252 -9.271 -1.555 1.00 0.00 C ATOM 175 O VAL A 10 0.160 -9.802 -1.620 1.00 0.00 O ATOM 176 CB VAL A 10 1.578 -9.297 0.927 1.00 0.00 C ATOM 177 CG1 VAL A 10 2.652 -9.286 2.018 1.00 0.00 C ATOM 178 CG2 VAL A 10 0.929 -7.904 0.847 1.00 0.00 C ATOM 0 H VAL A 10 3.507 -8.113 0.270 1.00 0.00 H new ATOM 0 HA VAL A 10 2.438 -10.704 -0.539 1.00 0.00 H new ATOM 0 HB VAL A 10 0.822 -10.045 1.167 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.195 -9.040 2.976 1.00 0.00 H new ATOM 0 HG12 VAL A 10 3.117 -10.270 2.080 1.00 0.00 H new ATOM 0 HG13 VAL A 10 3.410 -8.541 1.775 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.477 -7.658 1.808 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.689 -7.162 0.603 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.161 -7.904 0.074 1.00 0.00 H new ATOM 188 N LEU A 11 1.631 -8.353 -2.431 1.00 0.00 N ATOM 189 CA LEU A 11 0.718 -7.945 -3.536 1.00 0.00 C ATOM 190 C LEU A 11 -0.647 -7.717 -2.935 1.00 0.00 C ATOM 191 O LEU A 11 -1.599 -8.411 -3.250 1.00 0.00 O ATOM 192 CB LEU A 11 0.709 -9.137 -4.494 1.00 0.00 C ATOM 193 CG LEU A 11 2.134 -9.675 -4.681 1.00 0.00 C ATOM 194 CD1 LEU A 11 2.181 -10.570 -5.916 1.00 0.00 C ATOM 195 CD2 LEU A 11 3.111 -8.506 -4.856 1.00 0.00 C ATOM 0 H LEU A 11 2.533 -7.877 -2.418 1.00 0.00 H new ATOM 0 HA LEU A 11 1.019 -7.034 -4.054 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.064 -9.923 -4.102 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.296 -8.836 -5.457 1.00 0.00 H new ATOM 0 HG LEU A 11 2.420 -10.252 -3.802 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.193 -10.953 -6.050 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.492 -11.404 -5.787 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.892 -9.993 -6.795 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.121 -8.893 -4.988 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.828 -7.923 -5.733 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.079 -7.870 -3.972 1.00 0.00 H new ATOM 207 N LYS A 12 -0.739 -6.776 -2.033 1.00 0.00 N ATOM 208 CA LYS A 12 -2.025 -6.521 -1.358 1.00 0.00 C ATOM 209 C LYS A 12 -2.655 -7.860 -0.843 1.00 0.00 C ATOM 210 O LYS A 12 -3.406 -8.513 -1.508 1.00 0.00 O ATOM 211 CB LYS A 12 -2.919 -5.887 -2.442 1.00 0.00 C ATOM 212 CG LYS A 12 -2.202 -4.716 -3.142 1.00 0.00 C ATOM 213 CD LYS A 12 -1.560 -3.790 -2.103 1.00 0.00 C ATOM 214 CE LYS A 12 -2.591 -2.780 -1.577 1.00 0.00 C ATOM 215 NZ LYS A 12 -3.637 -3.589 -0.886 1.00 0.00 N ATOM 0 H LYS A 12 0.031 -6.175 -1.740 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.910 -5.876 -0.487 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.192 -6.642 -3.179 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.846 -5.532 -1.991 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.438 -5.100 -3.818 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.913 -4.156 -3.749 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.164 -4.380 -1.276 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.718 -3.261 -2.549 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.129 -2.071 -0.891 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.021 -2.200 -2.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.054 -3.031 -0.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.380 -3.849 -1.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.207 -4.452 -0.496 1.00 0.00 H new