USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 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+ -150:sc= 0 (180deg=-0.51) 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 :FLIP amide:sc= 0.73 F(o=0,f=0.73) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N MET A 4 10.086 0.350 0.993 1.00 0.00 N ATOM 54 CA MET A 4 8.832 0.740 0.295 1.00 0.00 C ATOM 55 C MET A 4 8.399 -0.306 -0.811 1.00 0.00 C ATOM 56 O MET A 4 7.737 0.046 -1.785 1.00 0.00 O ATOM 57 CB MET A 4 8.961 2.180 -0.285 1.00 0.00 C ATOM 58 CG MET A 4 9.556 3.261 0.638 1.00 0.00 C ATOM 59 SD MET A 4 9.232 4.905 -0.044 1.00 0.00 S ATOM 60 CE MET A 4 10.011 5.945 1.208 1.00 0.00 C ATOM 0 HA MET A 4 8.031 0.738 1.034 1.00 0.00 H new ATOM 0 HB2 MET A 4 9.575 2.128 -1.184 1.00 0.00 H new ATOM 0 HB3 MET A 4 7.969 2.509 -0.595 1.00 0.00 H new ATOM 0 HG2 MET A 4 9.121 3.180 1.634 1.00 0.00 H new ATOM 0 HG3 MET A 4 10.630 3.108 0.745 1.00 0.00 H new ATOM 0 HE1 MET A 4 9.897 6.993 0.932 1.00 0.00 H new ATOM 0 HE2 MET A 4 9.536 5.770 2.173 1.00 0.00 H new ATOM 0 HE3 MET A 4 11.071 5.701 1.276 1.00 0.00 H new ATOM 70 N LEU A 5 8.735 -1.605 -0.646 1.00 0.00 N ATOM 71 CA LEU A 5 8.370 -2.711 -1.560 1.00 0.00 C ATOM 72 C LEU A 5 6.922 -3.166 -1.207 1.00 0.00 C ATOM 73 O LEU A 5 6.014 -3.068 -2.036 1.00 0.00 O ATOM 74 CB LEU A 5 9.517 -3.740 -1.686 1.00 0.00 C ATOM 75 CG LEU A 5 9.788 -4.660 -0.482 1.00 0.00 C ATOM 76 CD1 LEU A 5 9.008 -5.987 -0.529 1.00 0.00 C ATOM 77 CD2 LEU A 5 11.283 -4.952 -0.416 1.00 0.00 C ATOM 0 H LEU A 5 9.285 -1.923 0.152 1.00 0.00 H new ATOM 0 HA LEU A 5 8.289 -2.422 -2.608 1.00 0.00 H new ATOM 0 HB2 LEU A 5 9.308 -4.371 -2.550 1.00 0.00 H new ATOM 0 HB3 LEU A 5 10.435 -3.194 -1.904 1.00 0.00 H new ATOM 0 HG LEU A 5 9.443 -4.133 0.408 1.00 0.00 H new ATOM 0 HD11 LEU A 5 9.250 -6.583 0.351 1.00 0.00 H new ATOM 0 HD12 LEU A 5 7.938 -5.780 -0.544 1.00 0.00 H new ATOM 0 HD13 LEU A 5 9.283 -6.539 -1.427 1.00 0.00 H new ATOM 0 HD21 LEU A 5 11.489 -5.603 0.433 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.599 -5.444 -1.336 1.00 0.00 H new ATOM 0 HD23 LEU A 5 11.831 -4.017 -0.298 1.00 0.00 H new ATOM 89 N LYS A 6 6.740 -3.616 0.049 1.00 0.00 N ATOM 90 CA LYS A 6 5.453 -4.038 0.630 1.00 0.00 C ATOM 91 C LYS A 6 4.685 -2.795 1.175 1.00 0.00 C ATOM 92 O LYS A 6 3.461 -2.763 1.046 1.00 0.00 O ATOM 93 CB LYS A 6 5.725 -5.131 1.701 1.00 0.00 C ATOM 94 CG LYS A 6 4.492 -5.855 2.290 1.00 0.00 C ATOM 95 CD LYS A 6 3.590 -6.650 1.316 1.00 0.00 C ATOM 96 CE LYS A 6 4.205 -7.897 0.647 1.00 0.00 C ATOM 97 NZ LYS A 6 5.060 -7.584 -0.514 1.00 0.00 N ATOM 0 H LYS A 6 7.513 -3.698 0.710 1.00 0.00 H new ATOM 0 HA LYS A 6 4.803 -4.483 -0.124 1.00 0.00 H new ATOM 0 HB2 LYS A 6 6.381 -5.882 1.261 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.273 -4.671 2.523 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.843 -6.543 3.059 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.872 -5.110 2.788 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.699 -6.963 1.860 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.262 -5.971 0.529 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.794 -8.442 1.385 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.402 -8.561 0.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.026 -8.371 -1.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.718 -6.716 -0.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.040 -7.444 -0.196 1.00 0.00 H new ATOM 110 N GLU A 7 5.376 -1.794 1.779 1.00 0.00 N ATOM 111 CA GLU A 7 4.748 -0.541 2.280 1.00 0.00 C ATOM 112 C GLU A 7 4.130 0.291 1.124 1.00 0.00 C ATOM 113 O GLU A 7 3.062 0.862 1.356 1.00 0.00 O ATOM 114 CB GLU A 7 5.712 0.300 3.157 1.00 0.00 C ATOM 115 CG GLU A 7 6.228 -0.389 4.439 1.00 0.00 C ATOM 116 CD GLU A 7 7.249 0.467 5.194 1.00 0.00 C ATOM 117 OE1 GLU A 7 8.464 0.385 5.018 1.00 0.00 O ATOM 118 OE2 GLU A 7 6.651 1.327 6.080 1.00 0.00 O ATOM 0 H GLU A 7 6.384 -1.832 1.933 1.00 0.00 H new ATOM 0 HA GLU A 7 3.929 -0.841 2.934 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.571 0.585 2.549 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.204 1.221 3.442 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.385 -0.607 5.095 1.00 0.00 H new ATOM 0 HG3 GLU A 7 6.683 -1.344 4.176 1.00 0.00 H new ATOM 126 N ASN A 8 4.756 0.397 -0.081 1.00 0.00 N ATOM 127 CA ASN A 8 4.130 1.136 -1.224 1.00 0.00 C ATOM 128 C ASN A 8 2.817 0.424 -1.688 1.00 0.00 C ATOM 129 O ASN A 8 1.796 1.082 -1.890 1.00 0.00 O ATOM 130 CB ASN A 8 5.096 1.262 -2.427 1.00 0.00 C ATOM 131 CG ASN A 8 4.636 2.205 -3.560 1.00 0.00 C ATOM 132 OD1 ASN A 8 4.516 3.416 -3.376 1.00 0.00 O ATOM 133 ND2 ASN A 8 4.374 1.674 -4.744 1.00 0.00 N ATOM 0 H ASN A 8 5.670 -0.007 -0.288 1.00 0.00 H new ATOM 0 HA ASN A 8 3.896 2.138 -0.865 1.00 0.00 H new ATOM 0 HB2 ASN A 8 6.061 1.610 -2.059 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.254 0.269 -2.848 1.00 0.00 H new ATOM 0 HD21 ASN A 8 4.070 2.270 -5.514 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.477 0.669 -4.886 1.00 0.00 H new ATOM 140 N VAL A 9 2.873 -0.914 -1.847 1.00 0.00 N ATOM 141 CA VAL A 9 1.730 -1.776 -2.222 1.00 0.00 C ATOM 142 C VAL A 9 0.560 -1.783 -1.147 1.00 0.00 C ATOM 143 O VAL A 9 -0.560 -2.179 -1.468 1.00 0.00 O ATOM 144 CB VAL A 9 2.401 -3.129 -2.673 1.00 0.00 C ATOM 145 CG1 VAL A 9 2.106 -4.367 -1.798 1.00 0.00 C ATOM 146 CG2 VAL A 9 2.070 -3.434 -4.140 1.00 0.00 C ATOM 0 H VAL A 9 3.737 -1.440 -1.715 1.00 0.00 H new ATOM 0 HA VAL A 9 1.131 -1.412 -3.057 1.00 0.00 H new ATOM 0 HB VAL A 9 3.468 -2.947 -2.541 1.00 0.00 H new ATOM 0 HG11 VAL A 9 2.622 -5.234 -2.209 1.00 0.00 H new ATOM 0 HG12 VAL A 9 2.455 -4.185 -0.781 1.00 0.00 H new ATOM 0 HG13 VAL A 9 1.033 -4.556 -1.785 1.00 0.00 H new ATOM 0 HG21 VAL A 9 2.542 -4.372 -4.432 1.00 0.00 H new ATOM 0 HG22 VAL A 9 0.990 -3.519 -4.259 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.442 -2.628 -4.772 1.00 0.00 H new ATOM 156 N ASP A 10 0.852 -1.378 0.111 1.00 0.00 N ATOM 157 CA ASP A 10 -0.081 -1.241 1.236 1.00 0.00 C ATOM 158 C ASP A 10 -0.673 0.216 1.191 1.00 0.00 C ATOM 159 O ASP A 10 -1.837 0.378 1.535 1.00 0.00 O ATOM 160 CB ASP A 10 0.653 -1.528 2.565 1.00 0.00 C ATOM 161 CG ASP A 10 -0.270 -1.925 3.724 1.00 0.00 C ATOM 162 OD1 ASP A 10 -0.576 -3.090 3.976 1.00 0.00 O ATOM 163 OD2 ASP A 10 -0.710 -0.838 4.436 1.00 0.00 O ATOM 0 H ASP A 10 1.804 -1.125 0.376 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.897 -1.960 1.164 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.376 -2.327 2.402 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.218 -0.641 2.853 1.00 0.00 H new ATOM 169 N TYR A 11 0.131 1.245 0.807 1.00 0.00 N ATOM 170 CA TYR A 11 -0.266 2.665 0.657 1.00 0.00 C ATOM 171 C TYR A 11 -1.289 2.929 -0.492 1.00 0.00 C ATOM 172 O TYR A 11 -2.229 3.702 -0.296 1.00 0.00 O ATOM 173 CB TYR A 11 1.009 3.528 0.488 1.00 0.00 C ATOM 174 CG TYR A 11 0.778 5.009 0.827 1.00 0.00 C ATOM 175 CD1 TYR A 11 0.828 5.436 2.157 1.00 0.00 C ATOM 176 CD2 TYR A 11 0.425 5.919 -0.175 1.00 0.00 C ATOM 177 CE1 TYR A 11 0.577 6.769 2.476 1.00 0.00 C ATOM 178 CE2 TYR A 11 0.174 7.252 0.145 1.00 0.00 C ATOM 179 CZ TYR A 11 0.256 7.678 1.470 1.00 0.00 C ATOM 180 OH TYR A 11 -0.006 8.987 1.787 1.00 0.00 O ATOM 0 H TYR A 11 1.115 1.097 0.585 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.798 2.948 1.565 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.797 3.132 1.129 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.363 3.447 -0.540 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.062 4.730 2.940 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.347 5.588 -1.200 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.631 7.098 3.503 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.084 7.955 -0.633 1.00 0.00 H new ATOM 0 HH TYR A 11 -0.211 9.487 0.969 1.00 0.00 H new ATOM 190 N ILE A 12 -1.070 2.339 -1.690 1.00 0.00 N ATOM 191 CA ILE A 12 -1.982 2.449 -2.864 1.00 0.00 C ATOM 192 C ILE A 12 -3.300 1.709 -2.491 1.00 0.00 C ATOM 193 O ILE A 12 -4.372 2.304 -2.634 1.00 0.00 O ATOM 194 CB ILE A 12 -1.272 2.094 -4.213 1.00 0.00 C ATOM 195 CG1 ILE A 12 -0.367 3.233 -4.784 1.00 0.00 C ATOM 196 CG2 ILE A 12 -2.238 1.663 -5.346 1.00 0.00 C ATOM 197 CD1 ILE A 12 0.915 3.566 -4.006 1.00 0.00 C ATOM 0 H ILE A 12 -0.247 1.766 -1.876 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.272 3.477 -3.083 1.00 0.00 H new ATOM 0 HB ILE A 12 -0.650 1.248 -3.920 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.084 2.962 -5.801 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.967 4.140 -4.851 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.666 1.435 -6.245 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.792 0.778 -5.034 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.936 2.473 -5.556 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.448 4.372 -4.510 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.656 3.879 -2.995 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.552 2.683 -3.960 1.00 0.00 H new ATOM 209 N GLN A 13 -3.216 0.443 -2.015 1.00 0.00 N ATOM 210 CA GLN A 13 -4.393 -0.325 -1.555 1.00 0.00 C ATOM 211 C GLN A 13 -5.110 0.400 -0.358 1.00 0.00 C ATOM 212 O GLN A 13 -6.331 0.265 -0.240 1.00 0.00 O ATOM 213 CB GLN A 13 -4.054 -1.790 -1.246 1.00 0.00 C ATOM 214 CG GLN A 13 -3.623 -2.660 -2.451 1.00 0.00 C ATOM 215 CD GLN A 13 -3.378 -4.131 -2.073 1.00 0.00 C ATOM 216 OE1 GLN A 13 -4.345 -5.005 -2.311 1.00 0.00 O flip ATOM 217 NE2 GLN A 13 -2.318 -4.496 -1.565 1.00 0.00 N flip ATOM 0 H GLN A 13 -2.337 -0.069 -1.940 1.00 0.00 H new ATOM 0 HA GLN A 13 -5.104 -0.358 -2.381 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.253 -1.808 -0.507 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -4.925 -2.253 -0.783 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -4.393 -2.612 -3.221 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.713 -2.245 -2.884 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -1.578 -3.817 -1.385 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -2.179 -5.477 -1.324 1.00 0.00 H new ATOM 226 N LYS A 14 -4.376 1.174 0.498 1.00 0.00 N ATOM 227 CA LYS A 14 -4.980 1.945 1.616 1.00 0.00 C ATOM 228 C LYS A 14 -5.930 3.062 1.063 1.00 0.00 C ATOM 229 O LYS A 14 -7.145 3.002 1.316 1.00 0.00 O ATOM 230 CB LYS A 14 -3.884 2.447 2.599 1.00 0.00 C ATOM 231 CG LYS A 14 -4.380 3.302 3.788 1.00 0.00 C ATOM 232 CD LYS A 14 -3.294 3.681 4.817 1.00 0.00 C ATOM 233 CE LYS A 14 -2.239 4.679 4.298 1.00 0.00 C ATOM 234 NZ LYS A 14 -1.282 5.050 5.355 1.00 0.00 N ATOM 0 H LYS A 14 -3.363 1.276 0.429 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.617 1.293 2.213 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.355 1.580 2.996 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.158 3.032 2.034 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.824 4.217 3.397 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.172 2.758 4.302 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.778 4.108 5.696 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.787 2.773 5.142 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.702 4.239 3.458 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.736 5.574 3.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.586 5.722 4.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.792 5.492 6.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.791 4.198 5.693 1.00 0.00 H new