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 K(o=0,f=0.74) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N MET A 4 10.023 1.170 -0.799 1.00 0.00 N ATOM 54 CA MET A 4 8.807 0.722 -1.538 1.00 0.00 C ATOM 55 C MET A 4 8.434 -0.801 -1.394 1.00 0.00 C ATOM 56 O MET A 4 7.618 -1.330 -2.144 1.00 0.00 O ATOM 57 CB MET A 4 8.895 1.135 -3.037 1.00 0.00 C ATOM 58 CG MET A 4 9.382 2.566 -3.344 1.00 0.00 C ATOM 59 SD MET A 4 9.070 2.993 -5.077 1.00 0.00 S ATOM 60 CE MET A 4 7.405 3.684 -4.989 1.00 0.00 C ATOM 0 HA MET A 4 7.983 1.243 -1.050 1.00 0.00 H new ATOM 0 HB2 MET A 4 9.561 0.435 -3.542 1.00 0.00 H new ATOM 0 HB3 MET A 4 7.907 1.011 -3.481 1.00 0.00 H new ATOM 0 HG2 MET A 4 8.873 3.276 -2.692 1.00 0.00 H new ATOM 0 HG3 MET A 4 10.448 2.646 -3.131 1.00 0.00 H new ATOM 0 HE1 MET A 4 7.085 3.989 -5.985 1.00 0.00 H new ATOM 0 HE2 MET A 4 6.719 2.931 -4.602 1.00 0.00 H new ATOM 0 HE3 MET A 4 7.405 4.550 -4.327 1.00 0.00 H new ATOM 70 N LEU A 5 8.982 -1.490 -0.384 1.00 0.00 N ATOM 71 CA LEU A 5 8.733 -2.900 -0.045 1.00 0.00 C ATOM 72 C LEU A 5 7.410 -2.927 0.756 1.00 0.00 C ATOM 73 O LEU A 5 6.361 -3.243 0.187 1.00 0.00 O ATOM 74 CB LEU A 5 9.994 -3.449 0.673 1.00 0.00 C ATOM 75 CG LEU A 5 11.304 -3.541 -0.145 1.00 0.00 C ATOM 76 CD1 LEU A 5 12.348 -4.159 0.785 1.00 0.00 C ATOM 77 CD2 LEU A 5 11.197 -4.341 -1.457 1.00 0.00 C ATOM 0 H LEU A 5 9.648 -1.055 0.255 1.00 0.00 H new ATOM 0 HA LEU A 5 8.589 -3.566 -0.896 1.00 0.00 H new ATOM 0 HB2 LEU A 5 10.185 -2.820 1.543 1.00 0.00 H new ATOM 0 HB3 LEU A 5 9.760 -4.446 1.046 1.00 0.00 H new ATOM 0 HG LEU A 5 11.575 -2.538 -0.476 1.00 0.00 H new ATOM 0 HD11 LEU A 5 13.298 -4.248 0.258 1.00 0.00 H new ATOM 0 HD12 LEU A 5 12.478 -3.523 1.660 1.00 0.00 H new ATOM 0 HD13 LEU A 5 12.014 -5.147 1.101 1.00 0.00 H new ATOM 0 HD21 LEU A 5 12.165 -4.349 -1.958 1.00 0.00 H new ATOM 0 HD22 LEU A 5 10.895 -5.365 -1.235 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.455 -3.877 -2.107 1.00 0.00 H new ATOM 89 N LYS A 6 7.467 -2.558 2.052 1.00 0.00 N ATOM 90 CA LYS A 6 6.277 -2.471 2.926 1.00 0.00 C ATOM 91 C LYS A 6 5.404 -1.228 2.557 1.00 0.00 C ATOM 92 O LYS A 6 4.183 -1.328 2.679 1.00 0.00 O ATOM 93 CB LYS A 6 6.707 -2.525 4.415 1.00 0.00 C ATOM 94 CG LYS A 6 5.548 -2.766 5.408 1.00 0.00 C ATOM 95 CD LYS A 6 6.018 -2.849 6.872 1.00 0.00 C ATOM 96 CE LYS A 6 4.859 -3.103 7.852 1.00 0.00 C ATOM 97 NZ LYS A 6 5.333 -3.162 9.246 1.00 0.00 N ATOM 0 H LYS A 6 8.338 -2.312 2.523 1.00 0.00 H new ATOM 0 HA LYS A 6 5.633 -3.335 2.762 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.445 -3.317 4.538 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.200 -1.587 4.672 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.820 -1.960 5.311 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.036 -3.691 5.143 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.753 -3.648 6.969 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.520 -1.920 7.142 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.117 -2.311 7.752 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.363 -4.039 7.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.527 -3.334 9.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.023 -3.934 9.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.784 -2.260 9.498 1.00 0.00 H new ATOM 110 N GLU A 7 5.993 -0.085 2.114 1.00 0.00 N ATOM 111 CA GLU A 7 5.223 1.117 1.686 1.00 0.00 C ATOM 112 C GLU A 7 4.369 0.824 0.426 1.00 0.00 C ATOM 113 O GLU A 7 3.240 1.319 0.396 1.00 0.00 O ATOM 114 CB GLU A 7 6.095 2.387 1.515 1.00 0.00 C ATOM 115 CG GLU A 7 6.743 2.911 2.816 1.00 0.00 C ATOM 116 CD GLU A 7 7.626 4.142 2.587 1.00 0.00 C ATOM 117 OE1 GLU A 7 7.181 5.247 2.276 1.00 0.00 O ATOM 118 OE2 GLU A 7 8.957 3.872 2.777 1.00 0.00 O ATOM 0 H GLU A 7 7.004 0.030 2.043 1.00 0.00 H new ATOM 0 HA GLU A 7 4.542 1.344 2.506 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.884 2.174 0.794 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.479 3.179 1.089 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.960 3.160 3.532 1.00 0.00 H new ATOM 0 HG3 GLU A 7 7.343 2.118 3.263 1.00 0.00 H new ATOM 126 N ASN A 8 4.854 0.073 -0.602 1.00 0.00 N ATOM 127 CA ASN A 8 3.988 -0.265 -1.781 1.00 0.00 C ATOM 128 C ASN A 8 2.778 -1.155 -1.344 1.00 0.00 C ATOM 129 O ASN A 8 1.641 -0.888 -1.736 1.00 0.00 O ATOM 130 CB ASN A 8 4.781 -0.991 -2.893 1.00 0.00 C ATOM 131 CG ASN A 8 4.049 -1.162 -4.242 1.00 0.00 C ATOM 132 OD1 ASN A 8 3.674 -0.190 -4.897 1.00 0.00 O ATOM 133 ND2 ASN A 8 3.838 -2.393 -4.683 1.00 0.00 N ATOM 0 H ASN A 8 5.802 -0.300 -0.646 1.00 0.00 H new ATOM 0 HA ASN A 8 3.621 0.680 -2.183 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.706 -0.442 -3.071 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.062 -1.978 -2.527 1.00 0.00 H new ATOM 0 HD21 ASN A 8 3.361 -2.541 -5.572 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.152 -3.193 -4.133 1.00 0.00 H new ATOM 140 N VAL A 9 3.048 -2.196 -0.531 1.00 0.00 N ATOM 141 CA VAL A 9 2.041 -3.119 0.038 1.00 0.00 C ATOM 142 C VAL A 9 0.998 -2.413 1.004 1.00 0.00 C ATOM 143 O VAL A 9 -0.065 -2.975 1.267 1.00 0.00 O ATOM 144 CB VAL A 9 2.892 -4.344 0.551 1.00 0.00 C ATOM 145 CG1 VAL A 9 2.913 -4.570 2.079 1.00 0.00 C ATOM 146 CG2 VAL A 9 2.455 -5.634 -0.156 1.00 0.00 C ATOM 0 H VAL A 9 3.999 -2.426 -0.243 1.00 0.00 H new ATOM 0 HA VAL A 9 1.310 -3.498 -0.676 1.00 0.00 H new ATOM 0 HB VAL A 9 3.917 -4.078 0.294 1.00 0.00 H new ATOM 0 HG11 VAL A 9 3.529 -5.439 2.310 1.00 0.00 H new ATOM 0 HG12 VAL A 9 3.327 -3.690 2.571 1.00 0.00 H new ATOM 0 HG13 VAL A 9 1.897 -4.741 2.436 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.052 -6.469 0.210 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.402 -5.823 0.050 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.600 -5.527 -1.231 1.00 0.00 H new ATOM 156 N ASP A 10 1.335 -1.216 1.538 1.00 0.00 N ATOM 157 CA ASP A 10 0.499 -0.366 2.395 1.00 0.00 C ATOM 158 C ASP A 10 -0.346 0.569 1.454 1.00 0.00 C ATOM 159 O ASP A 10 -1.488 0.851 1.793 1.00 0.00 O ATOM 160 CB ASP A 10 1.385 0.439 3.370 1.00 0.00 C ATOM 161 CG ASP A 10 0.652 0.945 4.619 1.00 0.00 C ATOM 162 OD1 ASP A 10 0.115 2.050 4.690 1.00 0.00 O ATOM 163 OD2 ASP A 10 0.665 0.024 5.636 1.00 0.00 O ATOM 0 H ASP A 10 2.251 -0.801 1.368 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.176 -0.964 3.008 1.00 0.00 H new ATOM 0 HB2 ASP A 10 2.222 -0.186 3.682 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.806 1.293 2.839 1.00 0.00 H new ATOM 169 N TYR A 11 0.227 1.056 0.320 1.00 0.00 N ATOM 170 CA TYR A 11 -0.430 1.902 -0.705 1.00 0.00 C ATOM 171 C TYR A 11 -1.584 1.192 -1.485 1.00 0.00 C ATOM 172 O TYR A 11 -2.623 1.812 -1.721 1.00 0.00 O ATOM 173 CB TYR A 11 0.654 2.448 -1.667 1.00 0.00 C ATOM 174 CG TYR A 11 0.188 3.696 -2.435 1.00 0.00 C ATOM 175 CD1 TYR A 11 0.253 4.955 -1.830 1.00 0.00 C ATOM 176 CD2 TYR A 11 -0.403 3.567 -3.696 1.00 0.00 C ATOM 177 CE1 TYR A 11 -0.223 6.080 -2.501 1.00 0.00 C ATOM 178 CE2 TYR A 11 -0.880 4.692 -4.365 1.00 0.00 C ATOM 179 CZ TYR A 11 -0.784 5.950 -3.771 1.00 0.00 C ATOM 180 OH TYR A 11 -1.273 7.054 -4.422 1.00 0.00 O ATOM 0 H TYR A 11 1.201 0.859 0.089 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.924 2.721 -0.182 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.551 2.690 -1.098 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.929 1.669 -2.379 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.673 5.056 -0.840 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.490 2.592 -4.153 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.157 7.053 -2.037 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.324 4.590 -5.344 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.628 6.788 -5.296 1.00 0.00 H new ATOM 190 N ILE A 12 -1.370 -0.070 -1.927 1.00 0.00 N ATOM 191 CA ILE A 12 -2.384 -0.903 -2.635 1.00 0.00 C ATOM 192 C ILE A 12 -3.527 -1.201 -1.617 1.00 0.00 C ATOM 193 O ILE A 12 -4.693 -0.950 -1.939 1.00 0.00 O ATOM 194 CB ILE A 12 -1.739 -2.101 -3.413 1.00 0.00 C ATOM 195 CG1 ILE A 12 -1.099 -1.711 -4.784 1.00 0.00 C ATOM 196 CG2 ILE A 12 -2.708 -3.281 -3.682 1.00 0.00 C ATOM 197 CD1 ILE A 12 0.131 -0.792 -4.755 1.00 0.00 C ATOM 0 H ILE A 12 -0.478 -0.549 -1.803 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.856 -0.380 -3.467 1.00 0.00 H new ATOM 0 HB ILE A 12 -0.957 -2.416 -2.722 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.820 -2.630 -5.299 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -1.866 -1.227 -5.388 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -2.182 -4.067 -4.224 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -3.073 -3.676 -2.734 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -3.551 -2.931 -4.277 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.469 -0.605 -5.774 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.132 0.153 -4.280 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.930 -1.272 -4.190 1.00 0.00 H new ATOM 209 N GLN A 13 -3.184 -1.711 -0.410 1.00 0.00 N ATOM 210 CA GLN A 13 -4.159 -1.965 0.670 1.00 0.00 C ATOM 211 C GLN A 13 -4.883 -0.640 1.102 1.00 0.00 C ATOM 212 O GLN A 13 -6.057 -0.709 1.468 1.00 0.00 O ATOM 213 CB GLN A 13 -3.540 -2.717 1.856 1.00 0.00 C ATOM 214 CG GLN A 13 -3.072 -4.165 1.574 1.00 0.00 C ATOM 215 CD GLN A 13 -2.518 -4.871 2.823 1.00 0.00 C ATOM 216 OE1 GLN A 13 -1.376 -4.658 3.229 1.00 0.00 O ATOM 217 NE2 GLN A 13 -3.306 -5.725 3.459 1.00 0.00 N ATOM 0 H GLN A 13 -2.226 -1.956 -0.161 1.00 0.00 H new ATOM 0 HA GLN A 13 -4.923 -2.631 0.269 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -2.686 -2.144 2.217 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -4.271 -2.744 2.664 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.909 -4.741 1.179 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.303 -4.149 0.801 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -4.252 -5.898 3.118 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -2.967 -6.210 4.290 1.00 0.00 H new ATOM 226 N LYS A 14 -4.218 0.549 1.034 1.00 0.00 N ATOM 227 CA LYS A 14 -4.855 1.850 1.367 1.00 0.00 C ATOM 228 C LYS A 14 -5.966 2.235 0.331 1.00 0.00 C ATOM 229 O LYS A 14 -7.097 2.516 0.739 1.00 0.00 O ATOM 230 CB LYS A 14 -3.770 2.946 1.550 1.00 0.00 C ATOM 231 CG LYS A 14 -4.286 4.340 1.971 1.00 0.00 C ATOM 232 CD LYS A 14 -3.185 5.403 2.175 1.00 0.00 C ATOM 233 CE LYS A 14 -2.459 5.828 0.881 1.00 0.00 C ATOM 234 NZ LYS A 14 -1.499 6.917 1.132 1.00 0.00 N ATOM 0 H LYS A 14 -3.241 0.629 0.751 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.375 1.755 2.320 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.056 2.602 2.299 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.224 3.050 0.613 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.982 4.699 1.213 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.850 4.238 2.898 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.630 6.286 2.634 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.449 5.015 2.879 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.935 4.971 0.458 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.191 6.151 0.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.029 7.178 0.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.003 7.743 1.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.786 6.600 1.820 1.00 0.00 H new