USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 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+ -152:sc= 0.00564 (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=0.58) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N MET A 4 8.867 -2.246 1.675 1.00 0.00 N ATOM 54 CA MET A 4 7.884 -1.141 1.521 1.00 0.00 C ATOM 55 C MET A 4 7.923 -0.494 0.077 1.00 0.00 C ATOM 56 O MET A 4 7.568 0.668 -0.105 1.00 0.00 O ATOM 57 CB MET A 4 8.093 -0.075 2.637 1.00 0.00 C ATOM 58 CG MET A 4 8.280 -0.590 4.077 1.00 0.00 C ATOM 59 SD MET A 4 8.083 0.771 5.253 1.00 0.00 S ATOM 60 CE MET A 4 8.370 -0.090 6.811 1.00 0.00 C ATOM 0 HA MET A 4 6.887 -1.567 1.633 1.00 0.00 H new ATOM 0 HB2 MET A 4 8.967 0.521 2.375 1.00 0.00 H new ATOM 0 HB3 MET A 4 7.235 0.597 2.627 1.00 0.00 H new ATOM 0 HG2 MET A 4 7.552 -1.373 4.289 1.00 0.00 H new ATOM 0 HG3 MET A 4 9.269 -1.036 4.187 1.00 0.00 H new ATOM 0 HE1 MET A 4 8.283 0.615 7.638 1.00 0.00 H new ATOM 0 HE2 MET A 4 7.631 -0.882 6.931 1.00 0.00 H new ATOM 0 HE3 MET A 4 9.370 -0.524 6.808 1.00 0.00 H new ATOM 70 N LEU A 5 8.312 -1.263 -0.963 1.00 0.00 N ATOM 71 CA LEU A 5 8.368 -0.845 -2.380 1.00 0.00 C ATOM 72 C LEU A 5 6.929 -0.953 -2.969 1.00 0.00 C ATOM 73 O LEU A 5 6.337 0.052 -3.369 1.00 0.00 O ATOM 74 CB LEU A 5 9.577 -1.504 -3.085 1.00 0.00 C ATOM 75 CG LEU A 5 9.481 -3.010 -3.396 1.00 0.00 C ATOM 76 CD1 LEU A 5 8.943 -3.305 -4.807 1.00 0.00 C ATOM 77 CD2 LEU A 5 10.854 -3.644 -3.213 1.00 0.00 C ATOM 0 H LEU A 5 8.607 -2.231 -0.833 1.00 0.00 H new ATOM 0 HA LEU A 5 8.610 0.204 -2.548 1.00 0.00 H new ATOM 0 HB2 LEU A 5 9.749 -0.976 -4.023 1.00 0.00 H new ATOM 0 HB3 LEU A 5 10.458 -1.344 -2.463 1.00 0.00 H new ATOM 0 HG LEU A 5 8.763 -3.442 -2.700 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.900 -4.383 -4.962 1.00 0.00 H new ATOM 0 HD12 LEU A 5 7.943 -2.884 -4.911 1.00 0.00 H new ATOM 0 HD13 LEU A 5 9.604 -2.858 -5.549 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.794 -4.710 -3.431 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.565 -3.174 -3.892 1.00 0.00 H new ATOM 0 HD23 LEU A 5 11.186 -3.502 -2.185 1.00 0.00 H new ATOM 89 N LYS A 6 6.386 -2.185 -2.961 1.00 0.00 N ATOM 90 CA LYS A 6 5.022 -2.526 -3.402 1.00 0.00 C ATOM 91 C LYS A 6 4.038 -2.298 -2.217 1.00 0.00 C ATOM 92 O LYS A 6 2.946 -1.787 -2.463 1.00 0.00 O ATOM 93 CB LYS A 6 5.017 -3.968 -3.981 1.00 0.00 C ATOM 94 CG LYS A 6 3.745 -4.403 -4.748 1.00 0.00 C ATOM 95 CD LYS A 6 2.606 -4.970 -3.872 1.00 0.00 C ATOM 96 CE LYS A 6 1.389 -5.421 -4.699 1.00 0.00 C ATOM 97 NZ LYS A 6 0.325 -5.969 -3.838 1.00 0.00 N ATOM 0 H LYS A 6 6.905 -3.000 -2.635 1.00 0.00 H new ATOM 0 HA LYS A 6 4.681 -1.879 -4.210 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.870 -4.069 -4.652 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.174 -4.666 -3.159 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.363 -3.545 -5.301 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.025 -5.157 -5.484 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.982 -5.816 -3.296 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.292 -4.211 -3.155 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.000 -4.576 -5.267 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.698 -6.176 -5.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.232 -6.664 -4.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.752 -6.432 -3.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.297 -5.198 -3.521 1.00 0.00 H new ATOM 110 N GLU A 7 4.400 -2.663 -0.959 1.00 0.00 N ATOM 111 CA GLU A 7 3.548 -2.432 0.241 1.00 0.00 C ATOM 112 C GLU A 7 3.247 -0.926 0.468 1.00 0.00 C ATOM 113 O GLU A 7 2.118 -0.643 0.872 1.00 0.00 O ATOM 114 CB GLU A 7 4.106 -3.119 1.514 1.00 0.00 C ATOM 115 CG GLU A 7 4.192 -4.660 1.454 1.00 0.00 C ATOM 116 CD GLU A 7 4.753 -5.267 2.743 1.00 0.00 C ATOM 117 OE1 GLU A 7 4.047 -5.618 3.689 1.00 0.00 O ATOM 118 OE2 GLU A 7 6.120 -5.373 2.717 1.00 0.00 O ATOM 0 H GLU A 7 5.285 -3.123 -0.747 1.00 0.00 H new ATOM 0 HA GLU A 7 2.593 -2.913 0.032 1.00 0.00 H new ATOM 0 HB2 GLU A 7 5.103 -2.724 1.712 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.479 -2.840 2.361 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.199 -5.069 1.266 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.822 -4.953 0.614 1.00 0.00 H new ATOM 126 N ASN A 8 4.193 0.027 0.246 1.00 0.00 N ATOM 127 CA ASN A 8 3.878 1.485 0.392 1.00 0.00 C ATOM 128 C ASN A 8 2.830 1.922 -0.686 1.00 0.00 C ATOM 129 O ASN A 8 1.847 2.589 -0.359 1.00 0.00 O ATOM 130 CB ASN A 8 5.143 2.368 0.272 1.00 0.00 C ATOM 131 CG ASN A 8 4.954 3.855 0.640 1.00 0.00 C ATOM 132 OD1 ASN A 8 4.673 4.201 1.788 1.00 0.00 O ATOM 133 ND2 ASN A 8 5.102 4.758 -0.317 1.00 0.00 N ATOM 0 H ASN A 8 5.155 -0.174 -0.027 1.00 0.00 H new ATOM 0 HA ASN A 8 3.464 1.627 1.390 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.919 1.949 0.913 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.510 2.309 -0.753 1.00 0.00 H new ATOM 0 HD21 ASN A 8 4.983 5.749 -0.106 1.00 0.00 H new ATOM 0 HD22 ASN A 8 5.335 4.463 -1.265 1.00 0.00 H new ATOM 140 N VAL A 9 3.062 1.528 -1.955 1.00 0.00 N ATOM 141 CA VAL A 9 2.170 1.787 -3.108 1.00 0.00 C ATOM 142 C VAL A 9 0.741 1.103 -2.985 1.00 0.00 C ATOM 143 O VAL A 9 -0.176 1.470 -3.720 1.00 0.00 O ATOM 144 CB VAL A 9 3.075 1.494 -4.366 1.00 0.00 C ATOM 145 CG1 VAL A 9 2.660 0.300 -5.255 1.00 0.00 C ATOM 146 CG2 VAL A 9 3.224 2.756 -5.228 1.00 0.00 C ATOM 0 H VAL A 9 3.899 1.006 -2.215 1.00 0.00 H new ATOM 0 HA VAL A 9 1.811 2.813 -3.184 1.00 0.00 H new ATOM 0 HB VAL A 9 4.029 1.193 -3.932 1.00 0.00 H new ATOM 0 HG11 VAL A 9 3.360 0.203 -6.085 1.00 0.00 H new ATOM 0 HG12 VAL A 9 2.670 -0.615 -4.663 1.00 0.00 H new ATOM 0 HG13 VAL A 9 1.656 0.468 -5.645 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.852 2.535 -6.091 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.241 3.083 -5.568 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.685 3.548 -4.637 1.00 0.00 H new ATOM 156 N ASP A 10 0.594 0.102 -2.086 1.00 0.00 N ATOM 157 CA ASP A 10 -0.636 -0.625 -1.757 1.00 0.00 C ATOM 158 C ASP A 10 -1.309 0.116 -0.546 1.00 0.00 C ATOM 159 O ASP A 10 -2.530 0.166 -0.516 1.00 0.00 O ATOM 160 CB ASP A 10 -0.310 -2.098 -1.434 1.00 0.00 C ATOM 161 CG ASP A 10 -1.498 -3.054 -1.616 1.00 0.00 C ATOM 162 OD1 ASP A 10 -1.790 -3.573 -2.693 1.00 0.00 O ATOM 163 OD2 ASP A 10 -2.193 -3.249 -0.450 1.00 0.00 O ATOM 0 H ASP A 10 1.388 -0.235 -1.541 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.329 -0.639 -2.599 1.00 0.00 H new ATOM 0 HB2 ASP A 10 0.509 -2.427 -2.073 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.042 -2.164 -0.405 1.00 0.00 H new ATOM 169 N TYR A 11 -0.527 0.647 0.433 1.00 0.00 N ATOM 170 CA TYR A 11 -0.993 1.419 1.614 1.00 0.00 C ATOM 171 C TYR A 11 -1.683 2.778 1.272 1.00 0.00 C ATOM 172 O TYR A 11 -2.687 3.118 1.902 1.00 0.00 O ATOM 173 CB TYR A 11 0.195 1.612 2.588 1.00 0.00 C ATOM 174 CG TYR A 11 -0.247 1.922 4.028 1.00 0.00 C ATOM 175 CD1 TYR A 11 -0.646 0.884 4.876 1.00 0.00 C ATOM 176 CD2 TYR A 11 -0.332 3.245 4.473 1.00 0.00 C ATOM 177 CE1 TYR A 11 -1.085 1.163 6.168 1.00 0.00 C ATOM 178 CE2 TYR A 11 -0.770 3.523 5.766 1.00 0.00 C ATOM 179 CZ TYR A 11 -1.141 2.482 6.616 1.00 0.00 C ATOM 180 OH TYR A 11 -1.582 2.757 7.886 1.00 0.00 O ATOM 0 H TYR A 11 0.488 0.543 0.418 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.781 0.833 2.088 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.806 0.710 2.589 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.826 2.424 2.226 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.614 -0.138 4.528 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.057 4.054 3.812 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.382 0.357 6.823 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.822 4.545 6.110 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.558 3.725 8.038 1.00 0.00 H new ATOM 190 N ILE A 12 -1.113 3.564 0.326 1.00 0.00 N ATOM 191 CA ILE A 12 -1.681 4.860 -0.153 1.00 0.00 C ATOM 192 C ILE A 12 -3.037 4.537 -0.859 1.00 0.00 C ATOM 193 O ILE A 12 -4.054 5.153 -0.525 1.00 0.00 O ATOM 194 CB ILE A 12 -0.623 5.731 -0.915 1.00 0.00 C ATOM 195 CG1 ILE A 12 0.355 6.515 0.019 1.00 0.00 C ATOM 196 CG2 ILE A 12 -1.233 6.758 -1.904 1.00 0.00 C ATOM 197 CD1 ILE A 12 1.353 5.690 0.845 1.00 0.00 C ATOM 0 H ILE A 12 -0.237 3.318 -0.134 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.927 5.543 0.660 1.00 0.00 H new ATOM 0 HB ILE A 12 -0.071 4.973 -1.471 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.922 7.213 -0.597 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.242 7.111 0.709 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.432 7.317 -2.388 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.816 6.233 -2.660 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -1.880 7.447 -1.360 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.968 6.359 1.446 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.809 5.010 1.501 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.991 5.114 0.175 1.00 0.00 H new ATOM 209 N GLN A 13 -3.034 3.571 -1.807 1.00 0.00 N ATOM 210 CA GLN A 13 -4.249 3.105 -2.501 1.00 0.00 C ATOM 211 C GLN A 13 -5.267 2.472 -1.486 1.00 0.00 C ATOM 212 O GLN A 13 -6.470 2.618 -1.700 1.00 0.00 O ATOM 213 CB GLN A 13 -3.920 2.163 -3.669 1.00 0.00 C ATOM 214 CG GLN A 13 -3.068 2.753 -4.818 1.00 0.00 C ATOM 215 CD GLN A 13 -2.849 1.760 -5.972 1.00 0.00 C ATOM 216 OE1 GLN A 13 -2.017 0.857 -5.894 1.00 0.00 O ATOM 217 NE2 GLN A 13 -3.586 1.901 -7.065 1.00 0.00 N ATOM 0 H GLN A 13 -2.185 3.094 -2.110 1.00 0.00 H new ATOM 0 HA GLN A 13 -4.734 3.975 -2.944 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.397 1.294 -3.269 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -4.858 1.803 -4.091 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.557 3.648 -5.203 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.100 3.063 -4.424 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -4.274 2.652 -7.123 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -3.465 1.259 -7.848 1.00 0.00 H new ATOM 226 N LYS A 14 -4.804 1.802 -0.392 1.00 0.00 N ATOM 227 CA LYS A 14 -5.699 1.224 0.648 1.00 0.00 C ATOM 228 C LYS A 14 -6.454 2.306 1.498 1.00 0.00 C ATOM 229 O LYS A 14 -7.596 2.064 1.894 1.00 0.00 O ATOM 230 CB LYS A 14 -4.914 0.212 1.524 1.00 0.00 C ATOM 231 CG LYS A 14 -5.769 -0.641 2.488 1.00 0.00 C ATOM 232 CD LYS A 14 -4.984 -1.714 3.271 1.00 0.00 C ATOM 233 CE LYS A 14 -4.012 -1.154 4.329 1.00 0.00 C ATOM 234 NZ LYS A 14 -3.335 -2.233 5.070 1.00 0.00 N ATOM 0 H LYS A 14 -3.812 1.650 -0.209 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.493 0.685 0.131 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.362 -0.459 0.866 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.177 0.761 2.110 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.259 0.023 3.200 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.556 -1.132 1.916 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.694 -2.377 3.764 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.420 -2.321 2.563 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.268 -0.524 3.842 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.559 -0.520 5.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.689 -1.819 5.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.044 -2.819 5.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.793 -2.823 4.407 1.00 0.00 H new