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= 0.0478 X(o=0.048,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N MET A 4 9.229 -0.613 1.496 1.00 0.00 N ATOM 54 CA MET A 4 8.434 0.421 0.770 1.00 0.00 C ATOM 55 C MET A 4 7.929 0.047 -0.670 1.00 0.00 C ATOM 56 O MET A 4 7.283 0.843 -1.343 1.00 0.00 O ATOM 57 CB MET A 4 9.189 1.782 0.746 1.00 0.00 C ATOM 58 CG MET A 4 9.829 2.251 2.067 1.00 0.00 C ATOM 59 SD MET A 4 10.307 3.997 1.968 1.00 0.00 S ATOM 60 CE MET A 4 8.775 4.826 2.444 1.00 0.00 C ATOM 0 HA MET A 4 7.518 0.495 1.356 1.00 0.00 H new ATOM 0 HB2 MET A 4 9.974 1.720 -0.008 1.00 0.00 H new ATOM 0 HB3 MET A 4 8.490 2.551 0.416 1.00 0.00 H new ATOM 0 HG2 MET A 4 9.126 2.108 2.888 1.00 0.00 H new ATOM 0 HG3 MET A 4 10.705 1.642 2.288 1.00 0.00 H new ATOM 0 HE1 MET A 4 8.925 5.906 2.426 1.00 0.00 H new ATOM 0 HE2 MET A 4 7.984 4.558 1.744 1.00 0.00 H new ATOM 0 HE3 MET A 4 8.491 4.516 3.449 1.00 0.00 H new ATOM 70 N LEU A 5 8.150 -1.198 -1.098 1.00 0.00 N ATOM 71 CA LEU A 5 7.768 -1.763 -2.399 1.00 0.00 C ATOM 72 C LEU A 5 6.268 -2.134 -2.355 1.00 0.00 C ATOM 73 O LEU A 5 5.439 -1.370 -2.857 1.00 0.00 O ATOM 74 CB LEU A 5 8.760 -2.917 -2.706 1.00 0.00 C ATOM 75 CG LEU A 5 10.260 -2.552 -2.841 1.00 0.00 C ATOM 76 CD1 LEU A 5 11.007 -3.846 -3.149 1.00 0.00 C ATOM 77 CD2 LEU A 5 10.568 -1.474 -3.897 1.00 0.00 C ATOM 0 H LEU A 5 8.629 -1.882 -0.512 1.00 0.00 H new ATOM 0 HA LEU A 5 7.851 -1.066 -3.233 1.00 0.00 H new ATOM 0 HB2 LEU A 5 8.665 -3.662 -1.916 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.445 -3.394 -3.634 1.00 0.00 H new ATOM 0 HG LEU A 5 10.586 -2.102 -1.903 1.00 0.00 H new ATOM 0 HD11 LEU A 5 12.071 -3.636 -3.253 1.00 0.00 H new ATOM 0 HD12 LEU A 5 10.855 -4.556 -2.336 1.00 0.00 H new ATOM 0 HD13 LEU A 5 10.629 -4.272 -4.078 1.00 0.00 H new ATOM 0 HD21 LEU A 5 11.641 -1.284 -3.921 1.00 0.00 H new ATOM 0 HD22 LEU A 5 10.239 -1.820 -4.877 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.042 -0.554 -3.642 1.00 0.00 H new ATOM 89 N LYS A 6 5.933 -3.275 -1.723 1.00 0.00 N ATOM 90 CA LYS A 6 4.535 -3.732 -1.550 1.00 0.00 C ATOM 91 C LYS A 6 3.754 -2.884 -0.505 1.00 0.00 C ATOM 92 O LYS A 6 2.548 -2.716 -0.690 1.00 0.00 O ATOM 93 CB LYS A 6 4.464 -5.248 -1.225 1.00 0.00 C ATOM 94 CG LYS A 6 4.899 -6.184 -2.376 1.00 0.00 C ATOM 95 CD LYS A 6 4.777 -7.677 -2.013 1.00 0.00 C ATOM 96 CE LYS A 6 5.209 -8.603 -3.165 1.00 0.00 C ATOM 97 NZ LYS A 6 5.082 -10.023 -2.792 1.00 0.00 N ATOM 0 H LYS A 6 6.622 -3.908 -1.317 1.00 0.00 H new ATOM 0 HA LYS A 6 4.038 -3.578 -2.508 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.092 -5.448 -0.357 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.441 -5.496 -0.942 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.289 -5.978 -3.255 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.932 -5.964 -2.646 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.389 -7.885 -1.135 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.745 -7.898 -1.741 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.598 -8.401 -4.045 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.242 -8.388 -3.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.381 -10.620 -3.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.684 -10.221 -1.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.091 -10.232 -2.555 1.00 0.00 H new ATOM 110 N GLU A 7 4.397 -2.361 0.571 1.00 0.00 N ATOM 111 CA GLU A 7 3.717 -1.495 1.574 1.00 0.00 C ATOM 112 C GLU A 7 3.304 -0.135 0.956 1.00 0.00 C ATOM 113 O GLU A 7 2.207 0.319 1.288 1.00 0.00 O ATOM 114 CB GLU A 7 4.487 -1.443 2.926 1.00 0.00 C ATOM 115 CG GLU A 7 5.209 -0.142 3.338 1.00 0.00 C ATOM 116 CD GLU A 7 6.049 -0.274 4.613 1.00 0.00 C ATOM 117 OE1 GLU A 7 5.586 -0.623 5.699 1.00 0.00 O ATOM 118 OE2 GLU A 7 7.364 0.054 4.407 1.00 0.00 O ATOM 0 H GLU A 7 5.385 -2.523 0.768 1.00 0.00 H new ATOM 0 HA GLU A 7 2.768 -1.951 1.856 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.777 -1.687 3.716 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.232 -2.239 2.909 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.855 0.178 2.521 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.467 0.643 3.483 1.00 0.00 H new ATOM 126 N ASN A 8 4.141 0.525 0.109 1.00 0.00 N ATOM 127 CA ASN A 8 3.712 1.806 -0.546 1.00 0.00 C ATOM 128 C ASN A 8 2.471 1.582 -1.472 1.00 0.00 C ATOM 129 O ASN A 8 1.511 2.351 -1.416 1.00 0.00 O ATOM 130 CB ASN A 8 4.848 2.459 -1.367 1.00 0.00 C ATOM 131 CG ASN A 8 4.576 3.875 -1.920 1.00 0.00 C ATOM 132 OD1 ASN A 8 4.231 4.047 -3.089 1.00 0.00 O ATOM 133 ND2 ASN A 8 4.720 4.907 -1.101 1.00 0.00 N ATOM 0 H ASN A 8 5.081 0.213 -0.134 1.00 0.00 H new ATOM 0 HA ASN A 8 3.444 2.484 0.264 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.739 2.503 -0.741 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.081 1.804 -2.207 1.00 0.00 H new ATOM 0 HD21 ASN A 8 4.545 5.854 -1.438 1.00 0.00 H new ATOM 0 HD22 ASN A 8 5.006 4.755 -0.134 1.00 0.00 H new ATOM 140 N VAL A 9 2.515 0.523 -2.305 1.00 0.00 N ATOM 141 CA VAL A 9 1.424 0.109 -3.215 1.00 0.00 C ATOM 142 C VAL A 9 0.093 -0.311 -2.463 1.00 0.00 C ATOM 143 O VAL A 9 -0.976 -0.315 -3.072 1.00 0.00 O ATOM 144 CB VAL A 9 2.121 -0.889 -4.215 1.00 0.00 C ATOM 145 CG1 VAL A 9 1.680 -2.367 -4.125 1.00 0.00 C ATOM 146 CG2 VAL A 9 1.982 -0.390 -5.658 1.00 0.00 C ATOM 0 H VAL A 9 3.331 -0.085 -2.366 1.00 0.00 H new ATOM 0 HA VAL A 9 0.982 0.912 -3.805 1.00 0.00 H new ATOM 0 HB VAL A 9 3.164 -0.892 -3.899 1.00 0.00 H new ATOM 0 HG11 VAL A 9 2.228 -2.956 -4.861 1.00 0.00 H new ATOM 0 HG12 VAL A 9 1.889 -2.749 -3.126 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.611 -2.441 -4.325 1.00 0.00 H new ATOM 0 HG21 VAL A 9 2.469 -1.092 -6.334 1.00 0.00 H new ATOM 0 HG22 VAL A 9 0.926 -0.312 -5.916 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.452 0.589 -5.751 1.00 0.00 H new ATOM 156 N ASP A 10 0.186 -0.682 -1.164 1.00 0.00 N ATOM 157 CA ASP A 10 -0.925 -1.040 -0.274 1.00 0.00 C ATOM 158 C ASP A 10 -1.458 0.287 0.375 1.00 0.00 C ATOM 159 O ASP A 10 -2.661 0.386 0.570 1.00 0.00 O ATOM 160 CB ASP A 10 -0.459 -2.057 0.790 1.00 0.00 C ATOM 161 CG ASP A 10 -1.595 -2.887 1.404 1.00 0.00 C ATOM 162 OD1 ASP A 10 -2.303 -2.488 2.328 1.00 0.00 O ATOM 163 OD2 ASP A 10 -1.726 -4.111 0.801 1.00 0.00 O ATOM 0 H ASP A 10 1.088 -0.740 -0.692 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.730 -1.521 -0.829 1.00 0.00 H new ATOM 0 HB2 ASP A 10 0.267 -2.733 0.338 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.057 -1.522 1.587 1.00 0.00 H new ATOM 169 N TYR A 11 -0.574 1.261 0.722 1.00 0.00 N ATOM 170 CA TYR A 11 -0.905 2.589 1.294 1.00 0.00 C ATOM 171 C TYR A 11 -1.730 3.518 0.348 1.00 0.00 C ATOM 172 O TYR A 11 -2.664 4.175 0.813 1.00 0.00 O ATOM 173 CB TYR A 11 0.404 3.271 1.762 1.00 0.00 C ATOM 174 CG TYR A 11 0.168 4.383 2.796 1.00 0.00 C ATOM 175 CD1 TYR A 11 -0.013 4.056 4.144 1.00 0.00 C ATOM 176 CD2 TYR A 11 0.044 5.715 2.388 1.00 0.00 C ATOM 177 CE1 TYR A 11 -0.262 5.057 5.081 1.00 0.00 C ATOM 178 CE2 TYR A 11 -0.205 6.715 3.326 1.00 0.00 C ATOM 179 CZ TYR A 11 -0.351 6.387 4.673 1.00 0.00 C ATOM 180 OH TYR A 11 -0.608 7.371 5.594 1.00 0.00 O ATOM 0 H TYR A 11 0.431 1.134 0.604 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.569 2.417 2.141 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.065 2.518 2.191 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.917 3.691 0.897 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.040 3.025 4.460 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.142 5.969 1.343 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.386 4.802 6.123 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.285 7.744 3.009 1.00 0.00 H new ATOM 0 HH TYR A 11 -0.636 8.241 5.144 1.00 0.00 H new ATOM 190 N ILE A 12 -1.348 3.608 -0.948 1.00 0.00 N ATOM 191 CA ILE A 12 -2.062 4.404 -1.989 1.00 0.00 C ATOM 192 C ILE A 12 -3.460 3.743 -2.191 1.00 0.00 C ATOM 193 O ILE A 12 -4.473 4.443 -2.094 1.00 0.00 O ATOM 194 CB ILE A 12 -1.171 4.680 -3.248 1.00 0.00 C ATOM 195 CG1 ILE A 12 -0.148 5.848 -3.068 1.00 0.00 C ATOM 196 CG2 ILE A 12 -1.969 4.968 -4.547 1.00 0.00 C ATOM 197 CD1 ILE A 12 0.997 5.630 -2.068 1.00 0.00 C ATOM 0 H ILE A 12 -0.525 3.126 -1.310 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.260 5.430 -1.680 1.00 0.00 H new ATOM 0 HB ILE A 12 -0.636 3.736 -3.350 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.291 6.066 -4.042 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.700 6.736 -2.761 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.275 5.148 -5.368 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.598 4.110 -4.785 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.595 5.848 -4.402 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.631 6.516 -2.042 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.584 5.450 -1.076 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.590 4.769 -2.376 1.00 0.00 H new ATOM 209 N GLN A 13 -3.497 2.413 -2.446 1.00 0.00 N ATOM 210 CA GLN A 13 -4.753 1.647 -2.582 1.00 0.00 C ATOM 211 C GLN A 13 -5.609 1.691 -1.264 1.00 0.00 C ATOM 212 O GLN A 13 -6.834 1.598 -1.366 1.00 0.00 O ATOM 213 CB GLN A 13 -4.504 0.218 -3.091 1.00 0.00 C ATOM 214 CG GLN A 13 -3.918 0.093 -4.519 1.00 0.00 C ATOM 215 CD GLN A 13 -3.854 -1.358 -5.027 1.00 0.00 C ATOM 216 OE1 GLN A 13 -4.876 -1.966 -5.345 1.00 0.00 O ATOM 217 NE2 GLN A 13 -2.669 -1.941 -5.129 1.00 0.00 N ATOM 0 H GLN A 13 -2.658 1.845 -2.562 1.00 0.00 H new ATOM 0 HA GLN A 13 -5.352 2.138 -3.349 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.826 -0.279 -2.398 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.448 -0.326 -3.059 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -4.524 0.684 -5.206 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.915 0.519 -4.531 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -1.826 -1.432 -4.864 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -2.600 -2.899 -5.473 1.00 0.00 H new ATOM 226 N LYS A 14 -4.992 1.843 -0.056 1.00 0.00 N ATOM 227 CA LYS A 14 -5.731 1.955 1.231 1.00 0.00 C ATOM 228 C LYS A 14 -6.449 3.341 1.370 1.00 0.00 C ATOM 229 O LYS A 14 -7.631 3.372 1.726 1.00 0.00 O ATOM 230 CB LYS A 14 -4.802 1.604 2.423 1.00 0.00 C ATOM 231 CG LYS A 14 -5.478 1.562 3.811 1.00 0.00 C ATOM 232 CD LYS A 14 -4.557 1.136 4.974 1.00 0.00 C ATOM 233 CE LYS A 14 -4.141 -0.349 4.961 1.00 0.00 C ATOM 234 NZ LYS A 14 -3.320 -0.690 6.136 1.00 0.00 N ATOM 0 H LYS A 14 -3.979 1.891 0.049 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.535 1.219 1.241 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.348 0.632 2.231 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.993 2.333 2.456 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.882 2.550 4.031 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.323 0.875 3.766 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.657 1.751 4.950 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.063 1.348 5.916 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.032 -0.977 4.943 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.582 -0.563 4.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.057 -1.696 6.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.459 -0.107 6.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.864 -0.508 7.004 1.00 0.00 H new