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=-0.062) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N MET A 4 8.838 -1.116 1.502 1.00 0.00 N ATOM 54 CA MET A 4 7.796 -0.293 0.833 1.00 0.00 C ATOM 55 C MET A 4 7.591 -0.662 -0.690 1.00 0.00 C ATOM 56 O MET A 4 7.135 0.161 -1.481 1.00 0.00 O ATOM 57 CB MET A 4 8.103 1.222 1.025 1.00 0.00 C ATOM 58 CG MET A 4 8.488 1.691 2.442 1.00 0.00 C ATOM 59 SD MET A 4 8.396 3.495 2.542 1.00 0.00 S ATOM 60 CE MET A 4 8.905 3.761 4.252 1.00 0.00 C ATOM 0 HA MET A 4 6.846 -0.522 1.316 1.00 0.00 H new ATOM 0 HB2 MET A 4 8.915 1.490 0.349 1.00 0.00 H new ATOM 0 HB3 MET A 4 7.226 1.787 0.709 1.00 0.00 H new ATOM 0 HG2 MET A 4 7.819 1.243 3.177 1.00 0.00 H new ATOM 0 HG3 MET A 4 9.497 1.356 2.684 1.00 0.00 H new ATOM 0 HE1 MET A 4 8.900 4.829 4.471 1.00 0.00 H new ATOM 0 HE2 MET A 4 8.213 3.250 4.921 1.00 0.00 H new ATOM 0 HE3 MET A 4 9.910 3.365 4.398 1.00 0.00 H new ATOM 70 N LEU A 5 7.883 -1.916 -1.100 1.00 0.00 N ATOM 71 CA LEU A 5 7.704 -2.435 -2.474 1.00 0.00 C ATOM 72 C LEU A 5 6.203 -2.823 -2.642 1.00 0.00 C ATOM 73 O LEU A 5 5.494 -2.246 -3.470 1.00 0.00 O ATOM 74 CB LEU A 5 8.833 -3.423 -2.845 1.00 0.00 C ATOM 75 CG LEU A 5 8.801 -4.822 -2.202 1.00 0.00 C ATOM 76 CD1 LEU A 5 8.030 -5.866 -3.030 1.00 0.00 C ATOM 77 CD2 LEU A 5 10.233 -5.297 -1.991 1.00 0.00 C ATOM 0 H LEU A 5 8.262 -2.617 -0.463 1.00 0.00 H new ATOM 0 HA LEU A 5 7.855 -1.702 -3.266 1.00 0.00 H new ATOM 0 HB2 LEU A 5 8.824 -3.551 -3.927 1.00 0.00 H new ATOM 0 HB3 LEU A 5 9.784 -2.957 -2.587 1.00 0.00 H new ATOM 0 HG LEU A 5 8.268 -4.728 -1.256 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.050 -6.826 -2.515 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.997 -5.542 -3.153 1.00 0.00 H new ATOM 0 HD13 LEU A 5 8.496 -5.970 -4.010 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.224 -6.287 -1.536 1.00 0.00 H new ATOM 0 HD22 LEU A 5 10.746 -5.343 -2.952 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.754 -4.600 -1.334 1.00 0.00 H new ATOM 89 N LYS A 6 5.749 -3.774 -1.803 1.00 0.00 N ATOM 90 CA LYS A 6 4.360 -4.258 -1.727 1.00 0.00 C ATOM 91 C LYS A 6 3.548 -3.354 -0.748 1.00 0.00 C ATOM 92 O LYS A 6 2.376 -3.099 -1.026 1.00 0.00 O ATOM 93 CB LYS A 6 4.360 -5.759 -1.335 1.00 0.00 C ATOM 94 CG LYS A 6 2.995 -6.462 -1.505 1.00 0.00 C ATOM 95 CD LYS A 6 3.038 -7.957 -1.135 1.00 0.00 C ATOM 96 CE LYS A 6 1.676 -8.651 -1.324 1.00 0.00 C ATOM 97 NZ LYS A 6 1.742 -10.078 -0.959 1.00 0.00 N ATOM 0 H LYS A 6 6.363 -4.242 -1.136 1.00 0.00 H new ATOM 0 HA LYS A 6 3.866 -4.188 -2.696 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.102 -6.280 -1.940 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.675 -5.851 -0.296 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.254 -5.960 -0.882 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.665 -6.358 -2.539 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.786 -8.459 -1.749 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.355 -8.062 -0.097 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.924 -8.152 -0.712 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.358 -8.554 -2.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.809 -10.515 -1.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.442 -10.558 -1.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.022 -10.169 0.039 1.00 0.00 H new ATOM 110 N GLU A 7 4.142 -2.881 0.381 1.00 0.00 N ATOM 111 CA GLU A 7 3.470 -1.966 1.343 1.00 0.00 C ATOM 112 C GLU A 7 3.104 -0.611 0.686 1.00 0.00 C ATOM 113 O GLU A 7 2.035 -0.104 1.030 1.00 0.00 O ATOM 114 CB GLU A 7 4.263 -1.795 2.664 1.00 0.00 C ATOM 115 CG GLU A 7 4.439 -3.081 3.501 1.00 0.00 C ATOM 116 CD GLU A 7 5.289 -2.853 4.753 1.00 0.00 C ATOM 117 OE1 GLU A 7 6.505 -3.040 4.789 1.00 0.00 O ATOM 118 OE2 GLU A 7 4.540 -2.422 5.818 1.00 0.00 O ATOM 0 H GLU A 7 5.096 -3.122 0.649 1.00 0.00 H new ATOM 0 HA GLU A 7 2.531 -2.443 1.625 1.00 0.00 H new ATOM 0 HB2 GLU A 7 5.250 -1.398 2.427 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.758 -1.049 3.277 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.459 -3.457 3.795 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.904 -3.851 2.885 1.00 0.00 H new ATOM 126 N ASN A 8 3.934 -0.005 -0.207 1.00 0.00 N ATOM 127 CA ASN A 8 3.537 1.266 -0.895 1.00 0.00 C ATOM 128 C ASN A 8 2.297 1.010 -1.819 1.00 0.00 C ATOM 129 O ASN A 8 1.331 1.773 -1.784 1.00 0.00 O ATOM 130 CB ASN A 8 4.695 1.870 -1.727 1.00 0.00 C ATOM 131 CG ASN A 8 4.445 3.275 -2.317 1.00 0.00 C ATOM 132 OD1 ASN A 8 4.094 3.421 -3.487 1.00 0.00 O ATOM 133 ND2 ASN A 8 4.616 4.325 -1.527 1.00 0.00 N ATOM 0 H ASN A 8 4.855 -0.359 -0.465 1.00 0.00 H new ATOM 0 HA ASN A 8 3.280 1.988 -0.120 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.583 1.915 -1.097 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.920 1.188 -2.547 1.00 0.00 H new ATOM 0 HD21 ASN A 8 4.456 5.266 -1.887 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.907 4.192 -0.558 1.00 0.00 H new ATOM 140 N VAL A 9 2.346 -0.080 -2.615 1.00 0.00 N ATOM 141 CA VAL A 9 1.262 -0.531 -3.515 1.00 0.00 C ATOM 142 C VAL A 9 -0.067 -0.993 -2.775 1.00 0.00 C ATOM 143 O VAL A 9 -1.074 -1.243 -3.439 1.00 0.00 O ATOM 144 CB VAL A 9 1.987 -1.517 -4.512 1.00 0.00 C ATOM 145 CG1 VAL A 9 1.570 -3.003 -4.439 1.00 0.00 C ATOM 146 CG2 VAL A 9 1.852 -1.014 -5.956 1.00 0.00 C ATOM 0 H VAL A 9 3.164 -0.688 -2.650 1.00 0.00 H new ATOM 0 HA VAL A 9 0.796 0.267 -4.093 1.00 0.00 H new ATOM 0 HB VAL A 9 3.025 -1.505 -4.179 1.00 0.00 H new ATOM 0 HG11 VAL A 9 2.138 -3.577 -5.172 1.00 0.00 H new ATOM 0 HG12 VAL A 9 1.772 -3.389 -3.440 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.505 -3.093 -4.654 1.00 0.00 H new ATOM 0 HG21 VAL A 9 2.357 -1.705 -6.631 1.00 0.00 H new ATOM 0 HG22 VAL A 9 0.797 -0.953 -6.223 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.306 -0.027 -6.041 1.00 0.00 H new ATOM 156 N ASP A 10 -0.029 -1.134 -1.429 1.00 0.00 N ATOM 157 CA ASP A 10 -1.127 -1.483 -0.522 1.00 0.00 C ATOM 158 C ASP A 10 -1.633 -0.143 0.134 1.00 0.00 C ATOM 159 O ASP A 10 -2.831 -0.018 0.355 1.00 0.00 O ATOM 160 CB ASP A 10 -0.646 -2.506 0.525 1.00 0.00 C ATOM 161 CG ASP A 10 -1.772 -3.353 1.131 1.00 0.00 C ATOM 162 OD1 ASP A 10 -2.355 -3.061 2.174 1.00 0.00 O ATOM 163 OD2 ASP A 10 -2.052 -4.461 0.372 1.00 0.00 O ATOM 0 H ASP A 10 0.842 -0.994 -0.918 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.952 -1.957 -1.054 1.00 0.00 H new ATOM 0 HB2 ASP A 10 0.085 -3.169 0.062 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -0.132 -1.976 1.327 1.00 0.00 H new ATOM 169 N TYR A 11 -0.726 0.821 0.452 1.00 0.00 N ATOM 170 CA TYR A 11 -1.021 2.156 1.026 1.00 0.00 C ATOM 171 C TYR A 11 -1.837 3.118 0.108 1.00 0.00 C ATOM 172 O TYR A 11 -2.692 3.843 0.620 1.00 0.00 O ATOM 173 CB TYR A 11 0.308 2.811 1.479 1.00 0.00 C ATOM 174 CG TYR A 11 0.120 3.895 2.552 1.00 0.00 C ATOM 175 CD1 TYR A 11 -0.001 3.531 3.897 1.00 0.00 C ATOM 176 CD2 TYR A 11 -0.010 5.240 2.189 1.00 0.00 C ATOM 177 CE1 TYR A 11 -0.205 4.505 4.872 1.00 0.00 C ATOM 178 CE2 TYR A 11 -0.215 6.213 3.165 1.00 0.00 C ATOM 179 CZ TYR A 11 -0.305 5.846 4.507 1.00 0.00 C ATOM 180 OH TYR A 11 -0.517 6.804 5.467 1.00 0.00 O ATOM 0 H TYR A 11 0.274 0.679 0.307 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.684 1.983 1.874 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.972 2.038 1.866 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.802 3.250 0.612 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.064 2.491 4.181 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.049 5.525 1.149 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.286 4.221 5.911 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.304 7.251 2.882 1.00 0.00 H new ATOM 0 HH TYR A 11 -0.561 7.687 5.044 1.00 0.00 H new ATOM 190 N ILE A 12 -1.542 3.166 -1.213 1.00 0.00 N ATOM 191 CA ILE A 12 -2.278 4.000 -2.209 1.00 0.00 C ATOM 192 C ILE A 12 -3.732 3.450 -2.301 1.00 0.00 C ATOM 193 O ILE A 12 -4.676 4.226 -2.128 1.00 0.00 O ATOM 194 CB ILE A 12 -1.474 4.206 -3.538 1.00 0.00 C ATOM 195 CG1 ILE A 12 -0.352 5.291 -3.449 1.00 0.00 C ATOM 196 CG2 ILE A 12 -2.351 4.560 -4.767 1.00 0.00 C ATOM 197 CD1 ILE A 12 0.858 4.984 -2.554 1.00 0.00 C ATOM 0 H ILE A 12 -0.782 2.625 -1.626 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.374 5.038 -1.890 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.025 3.223 -3.678 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.015 5.480 -4.458 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.806 6.217 -3.096 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.715 4.685 -5.644 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -3.065 3.756 -4.948 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.890 5.488 -4.574 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.556 5.821 -2.586 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.522 4.831 -1.528 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.356 4.083 -2.912 1.00 0.00 H new ATOM 209 N GLN A 13 -3.894 2.132 -2.563 1.00 0.00 N ATOM 210 CA GLN A 13 -5.212 1.472 -2.602 1.00 0.00 C ATOM 211 C GLN A 13 -5.931 1.547 -1.206 1.00 0.00 C ATOM 212 O GLN A 13 -7.162 1.571 -1.197 1.00 0.00 O ATOM 213 CB GLN A 13 -5.113 0.045 -3.196 1.00 0.00 C ATOM 214 CG GLN A 13 -4.282 -0.993 -2.410 1.00 0.00 C ATOM 215 CD GLN A 13 -4.168 -2.376 -3.074 1.00 0.00 C ATOM 216 OE1 GLN A 13 -3.974 -2.506 -4.283 1.00 0.00 O ATOM 217 NE2 GLN A 13 -4.238 -3.444 -2.294 1.00 0.00 N ATOM 0 H GLN A 13 -3.115 1.501 -2.752 1.00 0.00 H new ATOM 0 HA GLN A 13 -5.858 2.022 -3.287 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -6.125 -0.346 -3.306 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -4.692 0.125 -4.198 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.278 -0.595 -2.262 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.725 -1.117 -1.422 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -4.399 -3.335 -1.293 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -4.131 -4.376 -2.695 1.00 0.00 H new ATOM 226 N LYS A 14 -5.193 1.600 -0.057 1.00 0.00 N ATOM 227 CA LYS A 14 -5.801 1.735 1.293 1.00 0.00 C ATOM 228 C LYS A 14 -6.399 3.167 1.531 1.00 0.00 C ATOM 229 O LYS A 14 -7.528 3.273 2.019 1.00 0.00 O ATOM 230 CB LYS A 14 -4.788 1.295 2.382 1.00 0.00 C ATOM 231 CG LYS A 14 -5.317 1.290 3.833 1.00 0.00 C ATOM 232 CD LYS A 14 -4.334 0.727 4.882 1.00 0.00 C ATOM 233 CE LYS A 14 -3.088 1.602 5.127 1.00 0.00 C ATOM 234 NZ LYS A 14 -2.231 1.042 6.187 1.00 0.00 N ATOM 0 H LYS A 14 -4.174 1.551 -0.045 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.655 1.061 1.361 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.437 0.292 2.140 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.922 1.956 2.334 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.578 2.311 4.112 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.236 0.705 3.867 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.864 0.600 5.826 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.010 -0.263 4.562 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.516 1.688 4.203 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.399 2.609 5.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.403 1.656 6.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.770 0.983 7.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.914 0.091 5.911 1.00 0.00 H new