USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 99 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.079) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N MET A 4 10.024 0.572 -1.476 1.00 0.00 N ATOM 54 CA MET A 4 8.681 -0.049 -1.602 1.00 0.00 C ATOM 55 C MET A 4 8.442 -1.194 -0.535 1.00 0.00 C ATOM 56 O MET A 4 7.671 -2.122 -0.771 1.00 0.00 O ATOM 57 CB MET A 4 8.351 -0.446 -3.062 1.00 0.00 C ATOM 58 CG MET A 4 9.380 -1.391 -3.660 1.00 0.00 C ATOM 59 SD MET A 4 8.803 -2.089 -5.228 1.00 0.00 S ATOM 60 CE MET A 4 10.195 -3.161 -5.635 1.00 0.00 C ATOM 0 HA MET A 4 7.945 0.715 -1.351 1.00 0.00 H new ATOM 0 HB2 MET A 4 7.369 -0.918 -3.093 1.00 0.00 H new ATOM 0 HB3 MET A 4 8.291 0.454 -3.674 1.00 0.00 H new ATOM 0 HG2 MET A 4 10.317 -0.857 -3.820 1.00 0.00 H new ATOM 0 HG3 MET A 4 9.589 -2.197 -2.956 1.00 0.00 H new ATOM 0 HE1 MET A 4 9.999 -3.669 -6.579 1.00 0.00 H new ATOM 0 HE2 MET A 4 11.101 -2.562 -5.726 1.00 0.00 H new ATOM 0 HE3 MET A 4 10.327 -3.901 -4.846 1.00 0.00 H new ATOM 70 N LEU A 5 9.074 -1.106 0.658 1.00 0.00 N ATOM 71 CA LEU A 5 8.935 -2.056 1.784 1.00 0.00 C ATOM 72 C LEU A 5 7.657 -1.655 2.579 1.00 0.00 C ATOM 73 O LEU A 5 6.698 -2.427 2.650 1.00 0.00 O ATOM 74 CB LEU A 5 10.287 -2.277 2.502 1.00 0.00 C ATOM 75 CG LEU A 5 10.831 -1.127 3.369 1.00 0.00 C ATOM 76 CD1 LEU A 5 10.401 -1.211 4.845 1.00 0.00 C ATOM 77 CD2 LEU A 5 12.352 -1.120 3.279 1.00 0.00 C ATOM 0 H LEU A 5 9.718 -0.344 0.870 1.00 0.00 H new ATOM 0 HA LEU A 5 8.734 -3.087 1.493 1.00 0.00 H new ATOM 0 HB2 LEU A 5 10.190 -3.159 3.136 1.00 0.00 H new ATOM 0 HB3 LEU A 5 11.035 -2.509 1.744 1.00 0.00 H new ATOM 0 HG LEU A 5 10.407 -0.202 2.979 1.00 0.00 H new ATOM 0 HD11 LEU A 5 10.821 -0.369 5.395 1.00 0.00 H new ATOM 0 HD12 LEU A 5 9.313 -1.180 4.909 1.00 0.00 H new ATOM 0 HD13 LEU A 5 10.764 -2.144 5.277 1.00 0.00 H new ATOM 0 HD21 LEU A 5 12.749 -0.309 3.890 1.00 0.00 H new ATOM 0 HD22 LEU A 5 12.742 -2.071 3.641 1.00 0.00 H new ATOM 0 HD23 LEU A 5 12.654 -0.975 2.242 1.00 0.00 H new ATOM 89 N LYS A 6 7.665 -0.423 3.126 1.00 0.00 N ATOM 90 CA LYS A 6 6.543 0.188 3.862 1.00 0.00 C ATOM 91 C LYS A 6 5.531 0.814 2.851 1.00 0.00 C ATOM 92 O LYS A 6 4.330 0.742 3.109 1.00 0.00 O ATOM 93 CB LYS A 6 7.093 1.190 4.910 1.00 0.00 C ATOM 94 CG LYS A 6 6.046 1.669 5.939 1.00 0.00 C ATOM 95 CD LYS A 6 6.632 2.629 6.992 1.00 0.00 C ATOM 96 CE LYS A 6 5.577 3.104 8.008 1.00 0.00 C ATOM 97 NZ LYS A 6 6.157 4.032 8.995 1.00 0.00 N ATOM 0 H LYS A 6 8.477 0.191 3.065 1.00 0.00 H new ATOM 0 HA LYS A 6 5.987 -0.564 4.422 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.922 0.723 5.442 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.497 2.058 4.389 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.231 2.168 5.414 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.618 0.803 6.443 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.444 2.130 7.522 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.064 3.495 6.490 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.759 3.596 7.482 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.152 2.242 8.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.420 4.332 9.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.921 3.554 9.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.540 4.865 8.505 1.00 0.00 H new ATOM 110 N GLU A 7 5.993 1.425 1.726 1.00 0.00 N ATOM 111 CA GLU A 7 5.105 1.997 0.675 1.00 0.00 C ATOM 112 C GLU A 7 4.242 0.895 0.007 1.00 0.00 C ATOM 113 O GLU A 7 3.081 1.195 -0.275 1.00 0.00 O ATOM 114 CB GLU A 7 5.870 2.855 -0.365 1.00 0.00 C ATOM 115 CG GLU A 7 6.597 4.097 0.195 1.00 0.00 C ATOM 116 CD GLU A 7 7.389 4.847 -0.879 1.00 0.00 C ATOM 117 OE1 GLU A 7 8.584 4.652 -1.101 1.00 0.00 O ATOM 118 OE2 GLU A 7 6.614 5.752 -1.558 1.00 0.00 O ATOM 0 H GLU A 7 6.986 1.535 1.523 1.00 0.00 H new ATOM 0 HA GLU A 7 4.427 2.685 1.179 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.604 2.221 -0.862 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.164 3.183 -1.128 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.866 4.772 0.640 1.00 0.00 H new ATOM 0 HG3 GLU A 7 7.274 3.789 0.992 1.00 0.00 H new ATOM 126 N ASN A 8 4.757 -0.334 -0.269 1.00 0.00 N ATOM 127 CA ASN A 8 3.904 -1.425 -0.841 1.00 0.00 C ATOM 128 C ASN A 8 2.783 -1.820 0.181 1.00 0.00 C ATOM 129 O ASN A 8 1.613 -1.924 -0.192 1.00 0.00 O ATOM 130 CB ASN A 8 4.738 -2.676 -1.213 1.00 0.00 C ATOM 131 CG ASN A 8 3.984 -3.768 -2.002 1.00 0.00 C ATOM 132 OD1 ASN A 8 3.578 -3.565 -3.147 1.00 0.00 O ATOM 133 ND2 ASN A 8 3.781 -4.937 -1.414 1.00 0.00 N ATOM 0 H ASN A 8 5.730 -0.595 -0.112 1.00 0.00 H new ATOM 0 HA ASN A 8 3.451 -1.043 -1.756 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.598 -2.356 -1.801 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.126 -3.118 -0.295 1.00 0.00 H new ATOM 0 HD21 ASN A 8 3.285 -5.678 -1.910 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.121 -5.097 -0.466 1.00 0.00 H new ATOM 140 N VAL A 9 3.167 -2.011 1.461 1.00 0.00 N ATOM 141 CA VAL A 9 2.262 -2.331 2.587 1.00 0.00 C ATOM 142 C VAL A 9 1.226 -1.183 2.955 1.00 0.00 C ATOM 143 O VAL A 9 0.340 -1.409 3.780 1.00 0.00 O ATOM 144 CB VAL A 9 3.224 -2.902 3.701 1.00 0.00 C ATOM 145 CG1 VAL A 9 3.364 -2.067 4.993 1.00 0.00 C ATOM 146 CG2 VAL A 9 2.843 -4.347 4.053 1.00 0.00 C ATOM 0 H VAL A 9 4.143 -1.945 1.749 1.00 0.00 H new ATOM 0 HA VAL A 9 1.514 -3.089 2.356 1.00 0.00 H new ATOM 0 HB VAL A 9 4.210 -2.852 3.238 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.051 -2.566 5.676 1.00 0.00 H new ATOM 0 HG12 VAL A 9 3.751 -1.078 4.747 1.00 0.00 H new ATOM 0 HG13 VAL A 9 2.388 -1.966 5.469 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.517 -4.724 4.822 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.818 -4.373 4.424 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.923 -4.971 3.163 1.00 0.00 H new ATOM 156 N ASP A 10 1.383 0.029 2.369 1.00 0.00 N ATOM 157 CA ASP A 10 0.531 1.215 2.494 1.00 0.00 C ATOM 158 C ASP A 10 -0.390 1.260 1.215 1.00 0.00 C ATOM 159 O ASP A 10 -1.543 1.658 1.336 1.00 0.00 O ATOM 160 CB ASP A 10 1.398 2.480 2.643 1.00 0.00 C ATOM 161 CG ASP A 10 0.674 3.655 3.314 1.00 0.00 C ATOM 162 OD1 ASP A 10 0.059 4.518 2.688 1.00 0.00 O ATOM 163 OD2 ASP A 10 0.787 3.621 4.680 1.00 0.00 O ATOM 0 H ASP A 10 2.174 0.206 1.750 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.094 1.170 3.386 1.00 0.00 H new ATOM 0 HB2 ASP A 10 2.286 2.233 3.225 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.740 2.792 1.656 1.00 0.00 H new ATOM 169 N TYR A 11 0.130 0.880 0.016 1.00 0.00 N ATOM 170 CA TYR A 11 -0.590 0.808 -1.277 1.00 0.00 C ATOM 171 C TYR A 11 -1.726 -0.261 -1.349 1.00 0.00 C ATOM 172 O TYR A 11 -2.764 0.015 -1.953 1.00 0.00 O ATOM 173 CB TYR A 11 0.448 0.583 -2.406 1.00 0.00 C ATOM 174 CG TYR A 11 -0.064 0.989 -3.798 1.00 0.00 C ATOM 175 CD1 TYR A 11 0.013 2.323 -4.210 1.00 0.00 C ATOM 176 CD2 TYR A 11 -0.676 0.046 -4.630 1.00 0.00 C ATOM 177 CE1 TYR A 11 -0.471 2.699 -5.461 1.00 0.00 C ATOM 178 CE2 TYR A 11 -1.163 0.424 -5.879 1.00 0.00 C ATOM 179 CZ TYR A 11 -1.052 1.749 -6.299 1.00 0.00 C ATOM 180 OH TYR A 11 -1.536 2.122 -7.527 1.00 0.00 O ATOM 0 H TYR A 11 1.108 0.604 -0.075 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.111 1.758 -1.396 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.350 1.152 -2.179 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.731 -0.469 -2.424 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.449 3.064 -3.556 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.771 -0.979 -4.303 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.396 3.728 -5.782 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.627 -0.309 -6.522 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.907 1.339 -7.984 1.00 0.00 H new ATOM 190 N ILE A 12 -1.510 -1.477 -0.795 1.00 0.00 N ATOM 191 CA ILE A 12 -2.523 -2.574 -0.743 1.00 0.00 C ATOM 192 C ILE A 12 -3.698 -2.099 0.158 1.00 0.00 C ATOM 193 O ILE A 12 -4.850 -2.139 -0.287 1.00 0.00 O ATOM 194 CB ILE A 12 -1.876 -3.971 -0.450 1.00 0.00 C ATOM 195 CG1 ILE A 12 -1.226 -4.654 -1.697 1.00 0.00 C ATOM 196 CG2 ILE A 12 -2.839 -5.009 0.185 1.00 0.00 C ATOM 197 CD1 ILE A 12 0.008 -3.979 -2.313 1.00 0.00 C ATOM 0 H ILE A 12 -0.621 -1.733 -0.366 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.970 -2.772 -1.718 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.103 -3.703 0.270 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.949 -5.670 -1.417 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -1.988 -4.733 -2.472 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -2.306 -5.945 0.353 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -3.210 -4.627 1.136 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -3.679 -5.185 -0.487 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.352 -4.561 -3.168 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.253 -2.972 -2.640 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.802 -3.924 -1.569 1.00 0.00 H new ATOM 209 N GLN A 13 -3.399 -1.658 1.401 1.00 0.00 N ATOM 210 CA GLN A 13 -4.407 -1.109 2.327 1.00 0.00 C ATOM 211 C GLN A 13 -5.068 0.187 1.732 1.00 0.00 C ATOM 212 O GLN A 13 -6.249 0.415 2.006 1.00 0.00 O ATOM 213 CB GLN A 13 -3.837 -0.945 3.756 1.00 0.00 C ATOM 214 CG GLN A 13 -2.680 0.059 3.945 1.00 0.00 C ATOM 215 CD GLN A 13 -2.115 0.147 5.374 1.00 0.00 C ATOM 216 OE1 GLN A 13 -1.953 -0.851 6.077 1.00 0.00 O ATOM 217 NE2 GLN A 13 -1.761 1.342 5.821 1.00 0.00 N ATOM 0 H GLN A 13 -2.455 -1.674 1.786 1.00 0.00 H new ATOM 0 HA GLN A 13 -5.220 -1.828 2.434 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -4.654 -0.646 4.413 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -3.495 -1.922 4.097 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.870 -0.213 3.268 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -3.027 1.049 3.647 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -1.897 2.166 5.236 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -1.352 1.438 6.751 1.00 0.00 H new ATOM 226 N LYS A 14 -4.342 1.008 0.915 1.00 0.00 N ATOM 227 CA LYS A 14 -4.924 2.214 0.270 1.00 0.00 C ATOM 228 C LYS A 14 -5.992 1.833 -0.812 1.00 0.00 C ATOM 229 O LYS A 14 -7.113 2.347 -0.757 1.00 0.00 O ATOM 230 CB LYS A 14 -3.799 3.136 -0.274 1.00 0.00 C ATOM 231 CG LYS A 14 -4.270 4.493 -0.845 1.00 0.00 C ATOM 232 CD LYS A 14 -3.137 5.400 -1.370 1.00 0.00 C ATOM 233 CE LYS A 14 -2.487 4.912 -2.681 1.00 0.00 C ATOM 234 NZ LYS A 14 -1.449 5.847 -3.151 1.00 0.00 N ATOM 0 H LYS A 14 -3.359 0.853 0.692 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.464 2.787 1.024 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.089 3.327 0.530 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.260 2.600 -1.055 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.973 4.306 -1.657 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.816 5.029 -0.068 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.534 6.403 -1.527 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.366 5.478 -0.604 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.047 3.927 -2.525 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.253 4.801 -3.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.033 5.488 -4.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.875 6.780 -3.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.706 5.933 -2.428 1.00 0.00 H new