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) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N MET A 4 9.987 0.040 -2.036 1.00 0.00 N ATOM 54 CA MET A 4 8.777 -0.824 -1.920 1.00 0.00 C ATOM 55 C MET A 4 8.583 -1.548 -0.535 1.00 0.00 C ATOM 56 O MET A 4 7.807 -2.491 -0.412 1.00 0.00 O ATOM 57 CB MET A 4 8.713 -1.838 -3.101 1.00 0.00 C ATOM 58 CG MET A 4 9.015 -1.294 -4.510 1.00 0.00 C ATOM 59 SD MET A 4 8.486 -2.489 -5.763 1.00 0.00 S ATOM 60 CE MET A 4 8.955 -1.619 -7.272 1.00 0.00 C ATOM 0 HA MET A 4 7.936 -0.133 -1.977 1.00 0.00 H new ATOM 0 HB2 MET A 4 9.415 -2.645 -2.892 1.00 0.00 H new ATOM 0 HB3 MET A 4 7.716 -2.279 -3.115 1.00 0.00 H new ATOM 0 HG2 MET A 4 8.500 -0.345 -4.660 1.00 0.00 H new ATOM 0 HG3 MET A 4 10.082 -1.097 -4.611 1.00 0.00 H new ATOM 0 HE1 MET A 4 8.694 -2.227 -8.138 1.00 0.00 H new ATOM 0 HE2 MET A 4 8.425 -0.668 -7.323 1.00 0.00 H new ATOM 0 HE3 MET A 4 10.030 -1.436 -7.268 1.00 0.00 H new ATOM 70 N LEU A 5 9.240 -1.060 0.526 1.00 0.00 N ATOM 71 CA LEU A 5 9.162 -1.558 1.909 1.00 0.00 C ATOM 72 C LEU A 5 7.901 -0.906 2.526 1.00 0.00 C ATOM 73 O LEU A 5 6.860 -1.564 2.615 1.00 0.00 O ATOM 74 CB LEU A 5 10.520 -1.271 2.602 1.00 0.00 C ATOM 75 CG LEU A 5 11.764 -2.015 2.057 1.00 0.00 C ATOM 76 CD1 LEU A 5 12.946 -1.590 2.927 1.00 0.00 C ATOM 77 CD2 LEU A 5 11.637 -3.549 2.020 1.00 0.00 C ATOM 0 H LEU A 5 9.874 -0.266 0.440 1.00 0.00 H new ATOM 0 HA LEU A 5 9.032 -2.635 2.016 1.00 0.00 H new ATOM 0 HB2 LEU A 5 10.712 -0.200 2.538 1.00 0.00 H new ATOM 0 HB3 LEU A 5 10.418 -1.514 3.660 1.00 0.00 H new ATOM 0 HG LEU A 5 11.895 -1.738 1.011 1.00 0.00 H new ATOM 0 HD11 LEU A 5 13.851 -2.090 2.581 1.00 0.00 H new ATOM 0 HD12 LEU A 5 13.079 -0.510 2.858 1.00 0.00 H new ATOM 0 HD13 LEU A 5 12.753 -1.866 3.964 1.00 0.00 H new ATOM 0 HD21 LEU A 5 12.556 -3.981 1.624 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.465 -3.924 3.029 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.800 -3.829 1.381 1.00 0.00 H new ATOM 89 N LYS A 6 7.996 0.384 2.906 1.00 0.00 N ATOM 90 CA LYS A 6 6.857 1.158 3.448 1.00 0.00 C ATOM 91 C LYS A 6 5.832 1.505 2.318 1.00 0.00 C ATOM 92 O LYS A 6 4.636 1.537 2.612 1.00 0.00 O ATOM 93 CB LYS A 6 7.379 2.389 4.234 1.00 0.00 C ATOM 94 CG LYS A 6 6.313 3.112 5.086 1.00 0.00 C ATOM 95 CD LYS A 6 6.887 4.299 5.884 1.00 0.00 C ATOM 96 CE LYS A 6 5.820 5.018 6.729 1.00 0.00 C ATOM 97 NZ LYS A 6 6.396 6.149 7.478 1.00 0.00 N ATOM 0 H LYS A 6 8.862 0.919 2.847 1.00 0.00 H new ATOM 0 HA LYS A 6 6.302 0.552 4.164 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.190 2.068 4.888 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.803 3.101 3.526 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.516 3.470 4.434 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.863 2.399 5.777 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.682 3.941 6.538 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.339 5.011 5.194 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.022 5.379 6.080 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.369 4.311 7.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.650 6.611 8.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.140 5.800 8.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.805 6.835 6.811 1.00 0.00 H new ATOM 110 N GLU A 7 6.270 1.754 1.055 1.00 0.00 N ATOM 111 CA GLU A 7 5.353 2.029 -0.085 1.00 0.00 C ATOM 112 C GLU A 7 4.488 0.792 -0.427 1.00 0.00 C ATOM 113 O GLU A 7 3.318 1.014 -0.742 1.00 0.00 O ATOM 114 CB GLU A 7 6.062 2.618 -1.334 1.00 0.00 C ATOM 115 CG GLU A 7 6.756 3.988 -1.156 1.00 0.00 C ATOM 116 CD GLU A 7 5.798 5.153 -0.879 1.00 0.00 C ATOM 117 OE1 GLU A 7 5.221 5.781 -1.766 1.00 0.00 O ATOM 118 OE2 GLU A 7 5.661 5.406 0.463 1.00 0.00 O ATOM 0 H GLU A 7 7.257 1.770 0.800 1.00 0.00 H new ATOM 0 HA GLU A 7 4.682 2.818 0.254 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.809 1.900 -1.672 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.325 2.711 -2.132 1.00 0.00 H new ATOM 0 HG2 GLU A 7 7.469 3.916 -0.334 1.00 0.00 H new ATOM 0 HG3 GLU A 7 7.329 4.211 -2.056 1.00 0.00 H new ATOM 126 N ASN A 8 4.998 -0.471 -0.404 1.00 0.00 N ATOM 127 CA ASN A 8 4.115 -1.657 -0.665 1.00 0.00 C ATOM 128 C ASN A 8 3.018 -1.783 0.447 1.00 0.00 C ATOM 129 O ASN A 8 1.844 -1.994 0.137 1.00 0.00 O ATOM 130 CB ASN A 8 4.915 -2.978 -0.746 1.00 0.00 C ATOM 131 CG ASN A 8 4.132 -4.211 -1.246 1.00 0.00 C ATOM 132 OD1 ASN A 8 3.742 -4.292 -2.411 1.00 0.00 O ATOM 133 ND2 ASN A 8 3.891 -5.189 -0.386 1.00 0.00 N ATOM 0 H ASN A 8 5.975 -0.696 -0.216 1.00 0.00 H new ATOM 0 HA ASN A 8 3.643 -1.488 -1.633 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.770 -2.823 -1.405 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.312 -3.201 0.244 1.00 0.00 H new ATOM 0 HD21 ASN A 8 3.378 -6.018 -0.687 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.218 -5.113 0.577 1.00 0.00 H new ATOM 140 N VAL A 9 3.425 -1.635 1.725 1.00 0.00 N ATOM 141 CA VAL A 9 2.543 -1.661 2.913 1.00 0.00 C ATOM 142 C VAL A 9 1.504 -0.460 2.992 1.00 0.00 C ATOM 143 O VAL A 9 0.620 -0.467 3.850 1.00 0.00 O ATOM 144 CB VAL A 9 3.536 -1.921 4.111 1.00 0.00 C ATOM 145 CG1 VAL A 9 3.707 -0.769 5.126 1.00 0.00 C ATOM 146 CG2 VAL A 9 3.165 -3.215 4.847 1.00 0.00 C ATOM 0 H VAL A 9 4.405 -1.490 1.967 1.00 0.00 H new ATOM 0 HA VAL A 9 1.796 -2.455 2.905 1.00 0.00 H new ATOM 0 HB VAL A 9 4.509 -2.007 3.628 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.413 -1.068 5.901 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.085 0.115 4.613 1.00 0.00 H new ATOM 0 HG13 VAL A 9 2.744 -0.540 5.582 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.861 -3.378 5.670 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.152 -3.132 5.240 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.219 -4.055 4.155 1.00 0.00 H new ATOM 156 N ASP A 10 1.655 0.564 2.122 1.00 0.00 N ATOM 157 CA ASP A 10 0.799 1.742 1.954 1.00 0.00 C ATOM 158 C ASP A 10 -0.138 1.464 0.721 1.00 0.00 C ATOM 159 O ASP A 10 -1.296 1.856 0.775 1.00 0.00 O ATOM 160 CB ASP A 10 1.667 3.002 1.758 1.00 0.00 C ATOM 161 CG ASP A 10 0.952 4.319 2.085 1.00 0.00 C ATOM 162 OD1 ASP A 10 0.343 4.985 1.248 1.00 0.00 O ATOM 163 OD2 ASP A 10 1.067 4.657 3.409 1.00 0.00 O ATOM 0 H ASP A 10 2.442 0.582 1.473 1.00 0.00 H new ATOM 0 HA ASP A 10 0.187 1.923 2.838 1.00 0.00 H new ATOM 0 HB2 ASP A 10 2.554 2.919 2.385 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.010 3.035 0.724 1.00 0.00 H new ATOM 169 N TYR A 11 0.374 0.825 -0.366 1.00 0.00 N ATOM 170 CA TYR A 11 -0.366 0.436 -1.592 1.00 0.00 C ATOM 171 C TYR A 11 -1.485 -0.631 -1.380 1.00 0.00 C ATOM 172 O TYR A 11 -2.564 -0.496 -1.960 1.00 0.00 O ATOM 173 CB TYR A 11 0.653 -0.029 -2.662 1.00 0.00 C ATOM 174 CG TYR A 11 0.110 0.091 -4.095 1.00 0.00 C ATOM 175 CD1 TYR A 11 0.150 1.323 -4.755 1.00 0.00 C ATOM 176 CD2 TYR A 11 -0.507 -1.002 -4.712 1.00 0.00 C ATOM 177 CE1 TYR A 11 -0.377 1.448 -6.038 1.00 0.00 C ATOM 178 CE2 TYR A 11 -1.034 -0.876 -5.996 1.00 0.00 C ATOM 179 CZ TYR A 11 -0.962 0.347 -6.662 1.00 0.00 C ATOM 180 OH TYR A 11 -1.493 0.475 -7.921 1.00 0.00 O ATOM 0 H TYR A 11 1.357 0.557 -0.411 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.906 1.322 -1.925 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.563 0.564 -2.572 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.928 -1.066 -2.468 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.591 2.180 -4.268 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.575 -1.946 -4.192 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.333 2.398 -6.550 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.498 -1.725 -6.475 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.860 -0.386 -8.210 1.00 0.00 H new ATOM 190 N ILE A 12 -1.200 -1.706 -0.609 1.00 0.00 N ATOM 191 CA ILE A 12 -2.176 -2.783 -0.266 1.00 0.00 C ATOM 192 C ILE A 12 -3.290 -2.139 0.614 1.00 0.00 C ATOM 193 O ILE A 12 -4.472 -2.295 0.295 1.00 0.00 O ATOM 194 CB ILE A 12 -1.471 -4.086 0.247 1.00 0.00 C ATOM 195 CG1 ILE A 12 -0.897 -4.995 -0.886 1.00 0.00 C ATOM 196 CG2 ILE A 12 -2.354 -4.985 1.150 1.00 0.00 C ATOM 197 CD1 ILE A 12 0.231 -4.416 -1.752 1.00 0.00 C ATOM 0 H ILE A 12 -0.278 -1.858 -0.200 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.689 -3.183 -1.140 1.00 0.00 H new ATOM 0 HB ILE A 12 -0.654 -3.671 0.837 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.532 -5.914 -0.428 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -1.720 -5.272 -1.545 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.785 -5.862 1.458 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.661 -4.424 2.033 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -3.237 -5.302 0.596 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.533 -5.153 -2.497 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.122 -3.516 -2.255 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.084 -4.168 -1.120 1.00 0.00 H new ATOM 209 N GLN A 13 -2.902 -1.417 1.690 1.00 0.00 N ATOM 210 CA GLN A 13 -3.842 -0.689 2.566 1.00 0.00 C ATOM 211 C GLN A 13 -4.627 0.413 1.769 1.00 0.00 C ATOM 212 O GLN A 13 -5.783 0.675 2.115 1.00 0.00 O ATOM 213 CB GLN A 13 -3.136 -0.139 3.818 1.00 0.00 C ATOM 214 CG GLN A 13 -2.435 -1.152 4.759 1.00 0.00 C ATOM 215 CD GLN A 13 -3.385 -2.121 5.486 1.00 0.00 C ATOM 216 OE1 GLN A 13 -4.053 -1.755 6.454 1.00 0.00 O ATOM 217 NE2 GLN A 13 -3.466 -3.368 5.045 1.00 0.00 N ATOM 0 H GLN A 13 -1.927 -1.324 1.974 1.00 0.00 H new ATOM 0 HA GLN A 13 -4.588 -1.398 2.926 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -2.390 0.585 3.490 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -3.874 0.408 4.405 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.721 -1.734 4.176 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -1.863 -0.599 5.504 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -2.909 -3.662 4.243 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -4.085 -4.033 5.508 1.00 0.00 H new ATOM 226 N LYS A 14 -4.026 1.033 0.712 1.00 0.00 N ATOM 227 CA LYS A 14 -4.711 2.042 -0.137 1.00 0.00 C ATOM 228 C LYS A 14 -5.851 1.390 -0.989 1.00 0.00 C ATOM 229 O LYS A 14 -6.979 1.886 -0.955 1.00 0.00 O ATOM 230 CB LYS A 14 -3.679 2.836 -0.983 1.00 0.00 C ATOM 231 CG LYS A 14 -4.260 3.973 -1.853 1.00 0.00 C ATOM 232 CD LYS A 14 -3.211 4.801 -2.625 1.00 0.00 C ATOM 233 CE LYS A 14 -2.505 4.039 -3.766 1.00 0.00 C ATOM 234 NZ LYS A 14 -1.561 4.907 -4.492 1.00 0.00 N ATOM 0 H LYS A 14 -3.063 0.847 0.430 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.205 2.769 0.507 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.936 3.262 -0.309 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.155 2.136 -1.634 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.960 3.542 -2.569 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.832 4.644 -1.213 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.698 5.683 -3.041 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.458 5.155 -1.922 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.971 3.182 -3.356 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.250 3.649 -4.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.104 4.364 -5.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.075 5.712 -4.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.837 5.259 -3.834 1.00 0.00 H new