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=0.66) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N MET A 4 8.699 -2.341 1.787 1.00 0.00 N ATOM 54 CA MET A 4 7.717 -1.248 1.556 1.00 0.00 C ATOM 55 C MET A 4 7.733 -0.720 0.065 1.00 0.00 C ATOM 56 O MET A 4 7.398 0.433 -0.199 1.00 0.00 O ATOM 57 CB MET A 4 7.943 -0.095 2.580 1.00 0.00 C ATOM 58 CG MET A 4 8.148 -0.492 4.054 1.00 0.00 C ATOM 59 SD MET A 4 7.969 0.963 5.116 1.00 0.00 S ATOM 60 CE MET A 4 8.276 0.233 6.736 1.00 0.00 C ATOM 0 HA MET A 4 6.721 -1.662 1.715 1.00 0.00 H new ATOM 0 HB2 MET A 4 8.815 0.475 2.259 1.00 0.00 H new ATOM 0 HB3 MET A 4 7.086 0.576 2.527 1.00 0.00 H new ATOM 0 HG2 MET A 4 7.421 -1.252 4.339 1.00 0.00 H new ATOM 0 HG3 MET A 4 9.137 -0.931 4.187 1.00 0.00 H new ATOM 0 HE1 MET A 4 8.202 1.004 7.503 1.00 0.00 H new ATOM 0 HE2 MET A 4 7.537 -0.544 6.931 1.00 0.00 H new ATOM 0 HE3 MET A 4 9.275 -0.203 6.755 1.00 0.00 H new ATOM 70 N LEU A 5 8.081 -1.573 -0.923 1.00 0.00 N ATOM 71 CA LEU A 5 8.105 -1.256 -2.368 1.00 0.00 C ATOM 72 C LEU A 5 6.652 -1.386 -2.919 1.00 0.00 C ATOM 73 O LEU A 5 6.071 -0.409 -3.395 1.00 0.00 O ATOM 74 CB LEU A 5 9.286 -1.965 -3.069 1.00 0.00 C ATOM 75 CG LEU A 5 9.180 -3.489 -3.272 1.00 0.00 C ATOM 76 CD1 LEU A 5 8.574 -3.884 -4.630 1.00 0.00 C ATOM 77 CD2 LEU A 5 10.566 -4.105 -3.123 1.00 0.00 C ATOM 0 H LEU A 5 8.363 -2.534 -0.730 1.00 0.00 H new ATOM 0 HA LEU A 5 8.357 -0.221 -2.600 1.00 0.00 H new ATOM 0 HB2 LEU A 5 9.423 -1.504 -4.047 1.00 0.00 H new ATOM 0 HB3 LEU A 5 10.189 -1.764 -2.493 1.00 0.00 H new ATOM 0 HG LEU A 5 8.499 -3.871 -2.511 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.529 -4.970 -4.706 1.00 0.00 H new ATOM 0 HD12 LEU A 5 7.568 -3.472 -4.713 1.00 0.00 H new ATOM 0 HD13 LEU A 5 9.195 -3.489 -5.434 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.502 -5.184 -3.265 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.235 -3.680 -3.871 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.953 -3.893 -2.127 1.00 0.00 H new ATOM 89 N LYS A 6 6.087 -2.603 -2.793 1.00 0.00 N ATOM 90 CA LYS A 6 4.708 -2.953 -3.179 1.00 0.00 C ATOM 91 C LYS A 6 3.755 -2.595 -2.001 1.00 0.00 C ATOM 92 O LYS A 6 2.686 -2.045 -2.263 1.00 0.00 O ATOM 93 CB LYS A 6 4.666 -4.445 -3.616 1.00 0.00 C ATOM 94 CG LYS A 6 3.472 -4.892 -4.496 1.00 0.00 C ATOM 95 CD LYS A 6 2.064 -4.948 -3.864 1.00 0.00 C ATOM 96 CE LYS A 6 1.935 -5.885 -2.647 1.00 0.00 C ATOM 97 NZ LYS A 6 0.553 -5.924 -2.138 1.00 0.00 N ATOM 0 H LYS A 6 6.597 -3.397 -2.406 1.00 0.00 H new ATOM 0 HA LYS A 6 4.362 -2.379 -4.039 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.586 -4.664 -4.158 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.672 -5.061 -2.717 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.423 -4.220 -5.353 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.700 -5.885 -4.883 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.778 -3.941 -3.561 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.352 -5.266 -4.626 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.249 -6.891 -2.926 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.606 -5.550 -1.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.502 -6.564 -1.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.262 -4.968 -1.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.083 -6.268 -2.886 1.00 0.00 H new ATOM 110 N GLU A 7 4.124 -2.881 -0.724 1.00 0.00 N ATOM 111 CA GLU A 7 3.304 -2.522 0.466 1.00 0.00 C ATOM 112 C GLU A 7 3.052 -0.994 0.576 1.00 0.00 C ATOM 113 O GLU A 7 1.942 -0.646 0.981 1.00 0.00 O ATOM 114 CB GLU A 7 3.866 -3.126 1.782 1.00 0.00 C ATOM 115 CG GLU A 7 3.874 -4.668 1.893 1.00 0.00 C ATOM 116 CD GLU A 7 2.480 -5.300 1.984 1.00 0.00 C ATOM 117 OE1 GLU A 7 1.803 -5.301 3.012 1.00 0.00 O ATOM 118 OE2 GLU A 7 2.083 -5.859 0.798 1.00 0.00 O ATOM 0 H GLU A 7 4.992 -3.363 -0.491 1.00 0.00 H new ATOM 0 HA GLU A 7 2.328 -2.983 0.311 1.00 0.00 H new ATOM 0 HB2 GLU A 7 4.889 -2.771 1.909 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.285 -2.728 2.614 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.392 -5.080 1.027 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.448 -4.954 2.774 1.00 0.00 H new ATOM 126 N ASN A 8 4.019 -0.091 0.257 1.00 0.00 N ATOM 127 CA ASN A 8 3.747 1.383 0.291 1.00 0.00 C ATOM 128 C ASN A 8 2.690 1.763 -0.799 1.00 0.00 C ATOM 129 O ASN A 8 1.735 2.486 -0.509 1.00 0.00 O ATOM 130 CB ASN A 8 5.031 2.219 0.076 1.00 0.00 C ATOM 131 CG ASN A 8 4.889 3.736 0.323 1.00 0.00 C ATOM 132 OD1 ASN A 8 4.640 4.183 1.443 1.00 0.00 O ATOM 133 ND2 ASN A 8 5.043 4.553 -0.708 1.00 0.00 N ATOM 0 H ASN A 8 4.968 -0.342 -0.019 1.00 0.00 H new ATOM 0 HA ASN A 8 3.359 1.614 1.283 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.809 1.833 0.735 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.375 2.066 -0.947 1.00 0.00 H new ATOM 0 HD21 ASN A 8 4.956 5.561 -0.578 1.00 0.00 H new ATOM 0 HD22 ASN A 8 5.249 4.174 -1.632 1.00 0.00 H new ATOM 140 N VAL A 9 2.881 1.261 -2.036 1.00 0.00 N ATOM 141 CA VAL A 9 1.971 1.453 -3.188 1.00 0.00 C ATOM 142 C VAL A 9 0.526 0.826 -2.981 1.00 0.00 C ATOM 143 O VAL A 9 -0.397 1.159 -3.725 1.00 0.00 O ATOM 144 CB VAL A 9 2.841 1.030 -4.435 1.00 0.00 C ATOM 145 CG1 VAL A 9 2.369 -0.220 -5.213 1.00 0.00 C ATOM 146 CG2 VAL A 9 3.001 2.210 -5.404 1.00 0.00 C ATOM 0 H VAL A 9 3.696 0.694 -2.270 1.00 0.00 H new ATOM 0 HA VAL A 9 1.639 2.480 -3.341 1.00 0.00 H new ATOM 0 HB VAL A 9 3.796 0.740 -3.998 1.00 0.00 H new ATOM 0 HG11 VAL A 9 3.047 -0.408 -6.046 1.00 0.00 H new ATOM 0 HG12 VAL A 9 2.364 -1.083 -4.547 1.00 0.00 H new ATOM 0 HG13 VAL A 9 1.362 -0.052 -5.596 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.604 1.900 -6.258 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.019 2.532 -5.751 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.494 3.037 -4.892 1.00 0.00 H new ATOM 156 N ASP A 10 0.371 -0.092 -1.999 1.00 0.00 N ATOM 157 CA ASP A 10 -0.870 -0.752 -1.584 1.00 0.00 C ATOM 158 C ASP A 10 -1.494 0.098 -0.419 1.00 0.00 C ATOM 159 O ASP A 10 -2.712 0.170 -0.356 1.00 0.00 O ATOM 160 CB ASP A 10 -0.574 -2.205 -1.154 1.00 0.00 C ATOM 161 CG ASP A 10 -1.794 -3.134 -1.210 1.00 0.00 C ATOM 162 OD1 ASP A 10 -2.491 -3.396 -0.231 1.00 0.00 O ATOM 163 OD2 ASP A 10 -2.013 -3.627 -2.471 1.00 0.00 O ATOM 0 H ASP A 10 1.167 -0.406 -1.444 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.585 -0.808 -2.405 1.00 0.00 H new ATOM 0 HB2 ASP A 10 0.208 -2.611 -1.796 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -0.181 -2.199 -0.137 1.00 0.00 H new ATOM 169 N TYR A 11 -0.674 0.694 0.489 1.00 0.00 N ATOM 170 CA TYR A 11 -1.092 1.568 1.615 1.00 0.00 C ATOM 171 C TYR A 11 -1.750 2.916 1.176 1.00 0.00 C ATOM 172 O TYR A 11 -2.736 3.333 1.789 1.00 0.00 O ATOM 173 CB TYR A 11 0.120 1.802 2.549 1.00 0.00 C ATOM 174 CG TYR A 11 -0.282 2.242 3.966 1.00 0.00 C ATOM 175 CD1 TYR A 11 -0.692 1.290 4.904 1.00 0.00 C ATOM 176 CD2 TYR A 11 -0.319 3.600 4.301 1.00 0.00 C ATOM 177 CE1 TYR A 11 -1.094 1.687 6.177 1.00 0.00 C ATOM 178 CE2 TYR A 11 -0.720 3.996 5.575 1.00 0.00 C ATOM 179 CZ TYR A 11 -1.102 3.040 6.515 1.00 0.00 C ATOM 180 OH TYR A 11 -1.508 3.431 7.766 1.00 0.00 O ATOM 0 H TYR A 11 0.338 0.572 0.453 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.884 1.045 2.151 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.704 0.884 2.613 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.767 2.561 2.110 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.697 0.243 4.641 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.036 4.343 3.570 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.399 0.947 6.902 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.735 5.044 5.835 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.452 4.407 7.838 1.00 0.00 H new ATOM 190 N ILE A 12 -1.172 3.608 0.165 1.00 0.00 N ATOM 191 CA ILE A 12 -1.710 4.879 -0.409 1.00 0.00 C ATOM 192 C ILE A 12 -3.084 4.541 -1.071 1.00 0.00 C ATOM 193 O ILE A 12 -4.077 5.215 -0.780 1.00 0.00 O ATOM 194 CB ILE A 12 -0.639 5.655 -1.250 1.00 0.00 C ATOM 195 CG1 ILE A 12 0.377 6.478 -0.394 1.00 0.00 C ATOM 196 CG2 ILE A 12 -1.234 6.621 -2.307 1.00 0.00 C ATOM 197 CD1 ILE A 12 1.361 5.688 0.483 1.00 0.00 C ATOM 0 H ILE A 12 -0.309 3.301 -0.284 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.925 5.631 0.350 1.00 0.00 H new ATOM 0 HB ILE A 12 -0.119 4.839 -1.752 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.957 7.106 -1.070 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.191 7.146 0.254 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.425 7.117 -2.843 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.845 6.057 -3.012 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -1.851 7.369 -1.810 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.006 6.382 1.022 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.805 5.081 1.197 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.971 5.040 -0.147 1.00 0.00 H new ATOM 209 N GLN A 13 -3.123 3.500 -1.935 1.00 0.00 N ATOM 210 CA GLN A 13 -4.361 3.017 -2.574 1.00 0.00 C ATOM 211 C GLN A 13 -5.380 2.502 -1.496 1.00 0.00 C ATOM 212 O GLN A 13 -6.581 2.677 -1.699 1.00 0.00 O ATOM 213 CB GLN A 13 -4.080 1.978 -3.670 1.00 0.00 C ATOM 214 CG GLN A 13 -3.251 2.462 -4.883 1.00 0.00 C ATOM 215 CD GLN A 13 -3.097 1.386 -5.970 1.00 0.00 C ATOM 216 OE1 GLN A 13 -2.247 0.500 -5.882 1.00 0.00 O ATOM 217 NE2 GLN A 13 -3.909 1.434 -7.016 1.00 0.00 N ATOM 0 H GLN A 13 -2.293 2.973 -2.207 1.00 0.00 H new ATOM 0 HA GLN A 13 -4.827 3.862 -3.081 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.560 1.135 -3.216 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.035 1.603 -4.037 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.728 3.342 -5.315 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.263 2.770 -4.542 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -4.611 2.171 -7.083 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -3.832 0.734 -7.754 1.00 0.00 H new ATOM 226 N LYS A 14 -4.923 1.904 -0.359 1.00 0.00 N ATOM 227 CA LYS A 14 -5.823 1.444 0.735 1.00 0.00 C ATOM 228 C LYS A 14 -6.545 2.619 1.487 1.00 0.00 C ATOM 229 O LYS A 14 -7.689 2.444 1.910 1.00 0.00 O ATOM 230 CB LYS A 14 -5.057 0.494 1.693 1.00 0.00 C ATOM 231 CG LYS A 14 -5.922 -0.233 2.747 1.00 0.00 C ATOM 232 CD LYS A 14 -5.159 -1.254 3.618 1.00 0.00 C ATOM 233 CE LYS A 14 -4.149 -0.629 4.602 1.00 0.00 C ATOM 234 NZ LYS A 14 -3.496 -1.656 5.434 1.00 0.00 N ATOM 0 H LYS A 14 -3.934 1.730 -0.178 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.634 0.879 0.275 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.539 -0.256 1.095 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.292 1.071 2.213 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.377 0.512 3.400 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.735 -0.748 2.236 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.882 -1.841 4.184 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.629 -1.946 2.964 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.393 -0.076 4.045 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.661 0.088 5.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.824 -1.201 6.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.216 -2.167 5.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.987 -2.326 4.823 1.00 0.00 H new