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+ 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 :FLIP amide:sc= 0.722 F(o=0,f=0.72) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N MET A 4 9.413 -0.351 1.669 1.00 0.00 N ATOM 54 CA MET A 4 8.462 0.534 0.936 1.00 0.00 C ATOM 55 C MET A 4 8.226 0.183 -0.582 1.00 0.00 C ATOM 56 O MET A 4 7.678 0.974 -1.344 1.00 0.00 O ATOM 57 CB MET A 4 8.860 2.029 1.110 1.00 0.00 C ATOM 58 CG MET A 4 9.238 2.495 2.529 1.00 0.00 C ATOM 59 SD MET A 4 9.266 4.303 2.598 1.00 0.00 S ATOM 60 CE MET A 4 9.777 4.564 4.308 1.00 0.00 C ATOM 0 HA MET A 4 7.496 0.347 1.404 1.00 0.00 H new ATOM 0 HB2 MET A 4 9.704 2.233 0.451 1.00 0.00 H new ATOM 0 HB3 MET A 4 8.029 2.643 0.763 1.00 0.00 H new ATOM 0 HG2 MET A 4 8.521 2.106 3.252 1.00 0.00 H new ATOM 0 HG3 MET A 4 10.215 2.097 2.804 1.00 0.00 H new ATOM 0 HE1 MET A 4 9.841 5.633 4.509 1.00 0.00 H new ATOM 0 HE2 MET A 4 9.047 4.112 4.979 1.00 0.00 H new ATOM 0 HE3 MET A 4 10.752 4.105 4.470 1.00 0.00 H new ATOM 70 N LEU A 5 8.582 -1.038 -1.005 1.00 0.00 N ATOM 71 CA LEU A 5 8.408 -1.586 -2.359 1.00 0.00 C ATOM 72 C LEU A 5 6.932 -2.050 -2.436 1.00 0.00 C ATOM 73 O LEU A 5 6.099 -1.342 -3.009 1.00 0.00 O ATOM 74 CB LEU A 5 9.500 -2.665 -2.582 1.00 0.00 C ATOM 75 CG LEU A 5 10.975 -2.196 -2.620 1.00 0.00 C ATOM 76 CD1 LEU A 5 11.820 -3.440 -2.895 1.00 0.00 C ATOM 77 CD2 LEU A 5 11.281 -1.089 -3.646 1.00 0.00 C ATOM 0 H LEU A 5 9.024 -1.708 -0.376 1.00 0.00 H new ATOM 0 HA LEU A 5 8.555 -0.884 -3.179 1.00 0.00 H new ATOM 0 HB2 LEU A 5 9.404 -3.408 -1.790 1.00 0.00 H new ATOM 0 HB3 LEU A 5 9.284 -3.172 -3.523 1.00 0.00 H new ATOM 0 HG LEU A 5 11.210 -1.732 -1.662 1.00 0.00 H new ATOM 0 HD11 LEU A 5 12.874 -3.163 -2.932 1.00 0.00 H new ATOM 0 HD12 LEU A 5 11.664 -4.169 -2.100 1.00 0.00 H new ATOM 0 HD13 LEU A 5 11.526 -3.876 -3.850 1.00 0.00 H new ATOM 0 HD21 LEU A 5 12.338 -0.829 -3.596 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.042 -1.445 -4.648 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.680 -0.208 -3.421 1.00 0.00 H new ATOM 89 N LYS A 6 6.621 -3.210 -1.823 1.00 0.00 N ATOM 90 CA LYS A 6 5.247 -3.752 -1.750 1.00 0.00 C ATOM 91 C LYS A 6 4.397 -2.970 -0.695 1.00 0.00 C ATOM 92 O LYS A 6 3.195 -2.822 -0.921 1.00 0.00 O ATOM 93 CB LYS A 6 5.291 -5.285 -1.520 1.00 0.00 C ATOM 94 CG LYS A 6 3.940 -6.005 -1.729 1.00 0.00 C ATOM 95 CD LYS A 6 4.037 -7.532 -1.542 1.00 0.00 C ATOM 96 CE LYS A 6 2.687 -8.240 -1.758 1.00 0.00 C ATOM 97 NZ LYS A 6 2.808 -9.698 -1.578 1.00 0.00 N ATOM 0 H LYS A 6 7.316 -3.799 -1.364 1.00 0.00 H new ATOM 0 HA LYS A 6 4.737 -3.602 -2.702 1.00 0.00 H new ATOM 0 HB2 LYS A 6 6.028 -5.720 -2.195 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.637 -5.477 -0.504 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.208 -5.604 -1.027 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.571 -5.790 -2.732 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.770 -7.934 -2.241 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.401 -7.749 -0.538 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.952 -7.845 -1.057 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.318 -8.025 -2.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.881 -10.145 -1.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.492 -10.077 -2.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.136 -9.903 -0.613 1.00 0.00 H new ATOM 110 N GLU A 7 4.983 -2.475 0.427 1.00 0.00 N ATOM 111 CA GLU A 7 4.247 -1.671 1.443 1.00 0.00 C ATOM 112 C GLU A 7 3.768 -0.316 0.864 1.00 0.00 C ATOM 113 O GLU A 7 2.654 0.071 1.222 1.00 0.00 O ATOM 114 CB GLU A 7 5.011 -1.495 2.784 1.00 0.00 C ATOM 115 CG GLU A 7 5.345 -2.783 3.573 1.00 0.00 C ATOM 116 CD GLU A 7 4.119 -3.539 4.099 1.00 0.00 C ATOM 117 OE1 GLU A 7 3.604 -4.488 3.509 1.00 0.00 O ATOM 118 OE2 GLU A 7 3.670 -3.033 5.293 1.00 0.00 O ATOM 0 H GLU A 7 5.967 -2.619 0.653 1.00 0.00 H new ATOM 0 HA GLU A 7 3.363 -2.257 1.694 1.00 0.00 H new ATOM 0 HB2 GLU A 7 5.945 -0.972 2.576 1.00 0.00 H new ATOM 0 HB3 GLU A 7 4.419 -0.846 3.429 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.920 -3.450 2.930 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.985 -2.523 4.416 1.00 0.00 H new ATOM 126 N ASN A 8 4.547 0.417 0.021 1.00 0.00 N ATOM 127 CA ASN A 8 4.033 1.689 -0.588 1.00 0.00 C ATOM 128 C ASN A 8 2.820 1.398 -1.534 1.00 0.00 C ATOM 129 O ASN A 8 1.803 2.089 -1.467 1.00 0.00 O ATOM 130 CB ASN A 8 5.128 2.448 -1.374 1.00 0.00 C ATOM 131 CG ASN A 8 4.760 3.863 -1.872 1.00 0.00 C ATOM 132 OD1 ASN A 8 4.394 4.056 -3.031 1.00 0.00 O ATOM 133 ND2 ASN A 8 4.847 4.871 -1.015 1.00 0.00 N ATOM 0 H ASN A 8 5.498 0.167 -0.248 1.00 0.00 H new ATOM 0 HA ASN A 8 3.711 2.323 0.238 1.00 0.00 H new ATOM 0 HB2 ASN A 8 6.011 2.528 -0.739 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.409 1.845 -2.237 1.00 0.00 H new ATOM 0 HD21 ASN A 8 4.610 5.817 -1.314 1.00 0.00 H new ATOM 0 HD22 ASN A 8 5.151 4.701 -0.056 1.00 0.00 H new ATOM 140 N VAL A 9 2.953 0.369 -2.396 1.00 0.00 N ATOM 141 CA VAL A 9 1.908 -0.103 -3.331 1.00 0.00 C ATOM 142 C VAL A 9 0.607 -0.667 -2.615 1.00 0.00 C ATOM 143 O VAL A 9 -0.430 -0.816 -3.262 1.00 0.00 O ATOM 144 CB VAL A 9 2.700 -1.002 -4.357 1.00 0.00 C ATOM 145 CG1 VAL A 9 2.373 -2.512 -4.339 1.00 0.00 C ATOM 146 CG2 VAL A 9 2.542 -0.457 -5.783 1.00 0.00 C ATOM 0 H VAL A 9 3.815 -0.173 -2.464 1.00 0.00 H new ATOM 0 HA VAL A 9 1.403 0.683 -3.892 1.00 0.00 H new ATOM 0 HB VAL A 9 3.734 -0.936 -4.019 1.00 0.00 H new ATOM 0 HG11 VAL A 9 2.979 -3.024 -5.086 1.00 0.00 H new ATOM 0 HG12 VAL A 9 2.592 -2.920 -3.352 1.00 0.00 H new ATOM 0 HG13 VAL A 9 1.317 -2.658 -4.566 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.095 -1.089 -6.478 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.487 -0.454 -6.056 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.932 0.560 -5.829 1.00 0.00 H new ATOM 156 N ASP A 10 0.698 -1.001 -1.307 1.00 0.00 N ATOM 157 CA ASP A 10 -0.382 -1.474 -0.433 1.00 0.00 C ATOM 158 C ASP A 10 -1.016 -0.207 0.243 1.00 0.00 C ATOM 159 O ASP A 10 -2.230 -0.178 0.389 1.00 0.00 O ATOM 160 CB ASP A 10 0.177 -2.471 0.605 1.00 0.00 C ATOM 161 CG ASP A 10 -0.884 -3.374 1.247 1.00 0.00 C ATOM 162 OD1 ASP A 10 -1.462 -3.099 2.298 1.00 0.00 O ATOM 163 OD2 ASP A 10 -1.108 -4.511 0.514 1.00 0.00 O ATOM 0 H ASP A 10 1.587 -0.941 -0.810 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.149 -2.008 -0.994 1.00 0.00 H new ATOM 0 HB2 ASP A 10 0.927 -3.098 0.122 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.686 -1.913 1.391 1.00 0.00 H new ATOM 169 N TYR A 11 -0.198 0.797 0.661 1.00 0.00 N ATOM 170 CA TYR A 11 -0.621 2.081 1.271 1.00 0.00 C ATOM 171 C TYR A 11 -1.479 3.002 0.347 1.00 0.00 C ATOM 172 O TYR A 11 -2.444 3.599 0.827 1.00 0.00 O ATOM 173 CB TYR A 11 0.635 2.824 1.789 1.00 0.00 C ATOM 174 CG TYR A 11 0.310 3.850 2.888 1.00 0.00 C ATOM 175 CD1 TYR A 11 0.139 3.427 4.209 1.00 0.00 C ATOM 176 CD2 TYR A 11 0.092 5.192 2.560 1.00 0.00 C ATOM 177 CE1 TYR A 11 -0.192 4.346 5.202 1.00 0.00 C ATOM 178 CE2 TYR A 11 -0.241 6.111 3.554 1.00 0.00 C ATOM 179 CZ TYR A 11 -0.375 5.690 4.876 1.00 0.00 C ATOM 180 OH TYR A 11 -0.714 6.592 5.853 1.00 0.00 O ATOM 0 H TYR A 11 0.816 0.727 0.577 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.293 1.831 2.092 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.348 2.096 2.177 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.120 3.332 0.956 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.264 2.384 4.461 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.182 5.517 1.534 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.307 4.018 6.225 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.395 7.149 3.300 1.00 0.00 H new ATOM 0 HH TYR A 11 -0.802 7.484 5.458 1.00 0.00 H new ATOM 190 N ILE A 12 -1.091 3.156 -0.940 1.00 0.00 N ATOM 191 CA ILE A 12 -1.835 3.957 -1.957 1.00 0.00 C ATOM 192 C ILE A 12 -3.198 3.242 -2.203 1.00 0.00 C ATOM 193 O ILE A 12 -4.243 3.890 -2.087 1.00 0.00 O ATOM 194 CB ILE A 12 -0.943 4.332 -3.190 1.00 0.00 C ATOM 195 CG1 ILE A 12 -0.008 5.562 -2.954 1.00 0.00 C ATOM 196 CG2 ILE A 12 -1.731 4.603 -4.499 1.00 0.00 C ATOM 197 CD1 ILE A 12 1.098 5.412 -1.900 1.00 0.00 C ATOM 0 H ILE A 12 -0.244 2.726 -1.312 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.090 4.958 -1.608 1.00 0.00 H new ATOM 0 HB ILE A 12 -0.344 3.429 -3.308 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.463 5.815 -3.904 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.631 6.410 -2.671 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.034 4.855 -5.298 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.294 3.712 -4.776 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.420 5.433 -4.344 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.670 6.338 -1.839 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.649 5.198 -0.930 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.761 4.594 -2.182 1.00 0.00 H new ATOM 209 N GLN A 13 -3.173 1.925 -2.514 1.00 0.00 N ATOM 210 CA GLN A 13 -4.391 1.108 -2.696 1.00 0.00 C ATOM 211 C GLN A 13 -5.265 1.069 -1.390 1.00 0.00 C ATOM 212 O GLN A 13 -6.489 0.965 -1.505 1.00 0.00 O ATOM 213 CB GLN A 13 -4.067 -0.295 -3.232 1.00 0.00 C ATOM 214 CG GLN A 13 -3.412 -0.361 -4.633 1.00 0.00 C ATOM 215 CD GLN A 13 -3.211 -1.801 -5.135 1.00 0.00 C ATOM 216 OE1 GLN A 13 -4.077 -2.282 -6.015 1.00 0.00 O flip ATOM 217 NE2 GLN A 13 -2.275 -2.496 -4.739 1.00 0.00 N flip ATOM 0 H GLN A 13 -2.308 1.401 -2.645 1.00 0.00 H new ATOM 0 HA GLN A 13 -4.996 1.595 -3.461 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.404 -0.788 -2.521 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -4.991 -0.872 -3.259 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -4.034 0.183 -5.345 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.447 0.145 -4.601 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -1.612 -2.120 -4.062 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -2.163 -3.448 -5.088 1.00 0.00 H new ATOM 226 N LYS A 14 -4.655 1.169 -0.173 1.00 0.00 N ATOM 227 CA LYS A 14 -5.403 1.201 1.110 1.00 0.00 C ATOM 228 C LYS A 14 -6.175 2.550 1.289 1.00 0.00 C ATOM 229 O LYS A 14 -7.383 2.519 1.539 1.00 0.00 O ATOM 230 CB LYS A 14 -4.462 0.845 2.293 1.00 0.00 C ATOM 231 CG LYS A 14 -5.147 0.700 3.670 1.00 0.00 C ATOM 232 CD LYS A 14 -4.206 0.304 4.827 1.00 0.00 C ATOM 233 CE LYS A 14 -3.668 -1.140 4.758 1.00 0.00 C ATOM 234 NZ LYS A 14 -2.836 -1.462 5.931 1.00 0.00 N ATOM 0 H LYS A 14 -3.643 1.229 -0.059 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.177 0.433 1.094 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.953 -0.090 2.060 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.695 1.616 2.368 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.629 1.645 3.921 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.935 -0.049 3.590 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.360 0.992 4.840 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.738 0.434 5.770 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.503 -1.838 4.700 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.082 -1.268 3.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.490 -2.440 5.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.026 -0.811 5.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.404 -1.363 6.797 1.00 0.00 H new