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= 0.00381 X(o=0.0038,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N MET A 4 9.641 -0.474 1.746 1.00 0.00 N ATOM 54 CA MET A 4 8.752 0.643 1.302 1.00 0.00 C ATOM 55 C MET A 4 8.380 0.658 -0.227 1.00 0.00 C ATOM 56 O MET A 4 7.824 1.626 -0.737 1.00 0.00 O ATOM 57 CB MET A 4 9.331 2.017 1.750 1.00 0.00 C ATOM 58 CG MET A 4 9.840 2.124 3.200 1.00 0.00 C ATOM 59 SD MET A 4 10.055 3.857 3.687 1.00 0.00 S ATOM 60 CE MET A 4 11.672 4.244 2.983 1.00 0.00 C ATOM 0 HA MET A 4 7.803 0.455 1.805 1.00 0.00 H new ATOM 0 HB2 MET A 4 10.155 2.271 1.083 1.00 0.00 H new ATOM 0 HB3 MET A 4 8.559 2.773 1.606 1.00 0.00 H new ATOM 0 HG2 MET A 4 9.134 1.638 3.874 1.00 0.00 H new ATOM 0 HG3 MET A 4 10.788 1.595 3.296 1.00 0.00 H new ATOM 0 HE1 MET A 4 11.928 5.279 3.208 1.00 0.00 H new ATOM 0 HE2 MET A 4 12.424 3.582 3.413 1.00 0.00 H new ATOM 0 HE3 MET A 4 11.641 4.104 1.902 1.00 0.00 H new ATOM 70 N LEU A 5 8.636 -0.449 -0.932 1.00 0.00 N ATOM 71 CA LEU A 5 8.338 -0.692 -2.353 1.00 0.00 C ATOM 72 C LEU A 5 6.916 -1.301 -2.375 1.00 0.00 C ATOM 73 O LEU A 5 5.970 -0.632 -2.797 1.00 0.00 O ATOM 74 CB LEU A 5 9.475 -1.549 -2.966 1.00 0.00 C ATOM 75 CG LEU A 5 10.906 -0.954 -2.867 1.00 0.00 C ATOM 76 CD1 LEU A 5 11.882 -1.969 -3.446 1.00 0.00 C ATOM 77 CD2 LEU A 5 11.079 0.420 -3.544 1.00 0.00 C ATOM 0 H LEU A 5 9.087 -1.255 -0.499 1.00 0.00 H new ATOM 0 HA LEU A 5 8.319 0.196 -2.985 1.00 0.00 H new ATOM 0 HB2 LEU A 5 9.473 -2.523 -2.476 1.00 0.00 H new ATOM 0 HB3 LEU A 5 9.247 -1.721 -4.018 1.00 0.00 H new ATOM 0 HG LEU A 5 11.107 -0.765 -1.812 1.00 0.00 H new ATOM 0 HD11 LEU A 5 12.896 -1.573 -3.388 1.00 0.00 H new ATOM 0 HD12 LEU A 5 11.822 -2.897 -2.878 1.00 0.00 H new ATOM 0 HD13 LEU A 5 11.628 -2.164 -4.488 1.00 0.00 H new ATOM 0 HD21 LEU A 5 12.109 0.757 -3.425 1.00 0.00 H new ATOM 0 HD22 LEU A 5 10.846 0.335 -4.605 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.405 1.141 -3.081 1.00 0.00 H new ATOM 89 N LYS A 6 6.783 -2.552 -1.884 1.00 0.00 N ATOM 90 CA LYS A 6 5.488 -3.262 -1.764 1.00 0.00 C ATOM 91 C LYS A 6 4.563 -2.598 -0.693 1.00 0.00 C ATOM 92 O LYS A 6 3.348 -2.581 -0.894 1.00 0.00 O ATOM 93 CB LYS A 6 5.705 -4.787 -1.553 1.00 0.00 C ATOM 94 CG LYS A 6 6.439 -5.223 -0.259 1.00 0.00 C ATOM 95 CD LYS A 6 6.698 -6.743 -0.185 1.00 0.00 C ATOM 96 CE LYS A 6 7.418 -7.213 1.095 1.00 0.00 C ATOM 97 NZ LYS A 6 8.830 -6.784 1.165 1.00 0.00 N ATOM 0 H LYS A 6 7.577 -3.103 -1.557 1.00 0.00 H new ATOM 0 HA LYS A 6 4.950 -3.164 -2.707 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.729 -5.273 -1.569 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.266 -5.170 -2.406 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.391 -4.696 -0.195 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.848 -4.920 0.605 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.744 -7.264 -0.261 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.293 -7.039 -1.049 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.885 -6.828 1.965 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.373 -8.301 1.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 9.255 -7.132 2.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 9.351 -7.172 0.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.879 -5.745 1.143 1.00 0.00 H new ATOM 110 N GLU A 7 5.120 -2.064 0.425 1.00 0.00 N ATOM 111 CA GLU A 7 4.338 -1.352 1.473 1.00 0.00 C ATOM 112 C GLU A 7 3.806 -0.005 0.914 1.00 0.00 C ATOM 113 O GLU A 7 2.669 0.323 1.259 1.00 0.00 O ATOM 114 CB GLU A 7 5.101 -1.178 2.809 1.00 0.00 C ATOM 115 CG GLU A 7 5.392 -2.494 3.563 1.00 0.00 C ATOM 116 CD GLU A 7 6.183 -2.261 4.853 1.00 0.00 C ATOM 117 OE1 GLU A 7 7.411 -2.215 4.895 1.00 0.00 O ATOM 118 OE2 GLU A 7 5.365 -2.107 5.943 1.00 0.00 O ATOM 0 H GLU A 7 6.119 -2.114 0.626 1.00 0.00 H new ATOM 0 HA GLU A 7 3.487 -1.984 1.726 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.046 -0.673 2.609 1.00 0.00 H new ATOM 0 HB3 GLU A 7 4.522 -0.523 3.460 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.451 -2.990 3.801 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.951 -3.167 2.913 1.00 0.00 H new ATOM 126 N ASN A 8 4.570 0.783 0.104 1.00 0.00 N ATOM 127 CA ASN A 8 4.017 2.046 -0.492 1.00 0.00 C ATOM 128 C ASN A 8 2.805 1.737 -1.434 1.00 0.00 C ATOM 129 O ASN A 8 1.770 2.398 -1.344 1.00 0.00 O ATOM 130 CB ASN A 8 5.091 2.829 -1.289 1.00 0.00 C ATOM 131 CG ASN A 8 4.676 4.213 -1.836 1.00 0.00 C ATOM 132 OD1 ASN A 8 4.326 4.357 -3.007 1.00 0.00 O ATOM 133 ND2 ASN A 8 4.703 5.249 -1.009 1.00 0.00 N ATOM 0 H ASN A 8 5.538 0.581 -0.148 1.00 0.00 H new ATOM 0 HA ASN A 8 3.684 2.664 0.342 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.961 2.964 -0.646 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.408 2.212 -2.130 1.00 0.00 H new ATOM 0 HD21 ASN A 8 4.432 6.174 -1.342 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.994 5.121 -0.040 1.00 0.00 H new ATOM 140 N VAL A 9 2.959 0.733 -2.321 1.00 0.00 N ATOM 141 CA VAL A 9 1.916 0.253 -3.255 1.00 0.00 C ATOM 142 C VAL A 9 0.635 -0.340 -2.530 1.00 0.00 C ATOM 143 O VAL A 9 -0.430 -0.423 -3.141 1.00 0.00 O ATOM 144 CB VAL A 9 2.710 -0.617 -4.301 1.00 0.00 C ATOM 145 CG1 VAL A 9 2.415 -2.133 -4.292 1.00 0.00 C ATOM 146 CG2 VAL A 9 2.518 -0.061 -5.718 1.00 0.00 C ATOM 0 H VAL A 9 3.835 0.219 -2.411 1.00 0.00 H new ATOM 0 HA VAL A 9 1.394 1.035 -3.806 1.00 0.00 H new ATOM 0 HB VAL A 9 3.748 -0.532 -3.980 1.00 0.00 H new ATOM 0 HG11 VAL A 9 3.020 -2.626 -5.053 1.00 0.00 H new ATOM 0 HG12 VAL A 9 2.658 -2.545 -3.313 1.00 0.00 H new ATOM 0 HG13 VAL A 9 1.359 -2.299 -4.504 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.073 -0.674 -6.428 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.459 -0.078 -5.975 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.885 0.964 -5.759 1.00 0.00 H new ATOM 156 N ASP A 10 0.772 -0.765 -1.253 1.00 0.00 N ATOM 157 CA ASP A 10 -0.291 -1.280 -0.381 1.00 0.00 C ATOM 158 C ASP A 10 -0.966 -0.049 0.324 1.00 0.00 C ATOM 159 O ASP A 10 -2.174 -0.086 0.514 1.00 0.00 O ATOM 160 CB ASP A 10 0.301 -2.278 0.637 1.00 0.00 C ATOM 161 CG ASP A 10 -0.730 -3.220 1.273 1.00 0.00 C ATOM 162 OD1 ASP A 10 -1.313 -2.973 2.329 1.00 0.00 O ATOM 163 OD2 ASP A 10 -0.924 -4.355 0.528 1.00 0.00 O ATOM 0 H ASP A 10 1.678 -0.754 -0.785 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.044 -1.822 -0.953 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.064 -2.877 0.139 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.801 -1.718 1.428 1.00 0.00 H new ATOM 169 N TYR A 11 -0.189 0.995 0.719 1.00 0.00 N ATOM 170 CA TYR A 11 -0.658 2.252 1.349 1.00 0.00 C ATOM 171 C TYR A 11 -1.559 3.143 0.436 1.00 0.00 C ATOM 172 O TYR A 11 -2.558 3.680 0.918 1.00 0.00 O ATOM 173 CB TYR A 11 0.572 3.037 1.867 1.00 0.00 C ATOM 174 CG TYR A 11 0.212 4.051 2.965 1.00 0.00 C ATOM 175 CD1 TYR A 11 0.062 3.623 4.288 1.00 0.00 C ATOM 176 CD2 TYR A 11 -0.059 5.384 2.637 1.00 0.00 C ATOM 177 CE1 TYR A 11 -0.299 4.531 5.281 1.00 0.00 C ATOM 178 CE2 TYR A 11 -0.421 6.290 3.631 1.00 0.00 C ATOM 179 CZ TYR A 11 -0.533 5.866 4.954 1.00 0.00 C ATOM 180 OH TYR A 11 -0.901 6.757 5.931 1.00 0.00 O ATOM 0 H TYR A 11 0.824 0.980 0.601 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.311 1.971 2.175 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.309 2.334 2.255 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.040 3.561 1.034 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.226 2.586 4.540 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.013 5.711 1.610 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.398 4.201 6.304 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.615 7.322 3.377 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.024 7.645 5.535 1.00 0.00 H new ATOM 190 N ILE A 12 -1.173 3.336 -0.847 1.00 0.00 N ATOM 191 CA ILE A 12 -1.951 4.112 -1.856 1.00 0.00 C ATOM 192 C ILE A 12 -3.270 3.328 -2.124 1.00 0.00 C ATOM 193 O ILE A 12 -4.346 3.922 -2.018 1.00 0.00 O ATOM 194 CB ILE A 12 -1.077 4.556 -3.078 1.00 0.00 C ATOM 195 CG1 ILE A 12 -0.185 5.811 -2.808 1.00 0.00 C ATOM 196 CG2 ILE A 12 -1.882 4.838 -4.373 1.00 0.00 C ATOM 197 CD1 ILE A 12 0.960 5.655 -1.797 1.00 0.00 C ATOM 0 H ILE A 12 -0.304 2.955 -1.220 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.259 5.092 -1.491 1.00 0.00 H new ATOM 0 HB ILE A 12 -0.445 3.680 -3.225 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.244 6.131 -3.758 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.832 6.617 -2.463 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.199 5.139 -5.168 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.414 3.936 -4.674 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.599 5.638 -4.189 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.496 6.600 -1.706 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.552 5.374 -0.826 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.645 4.880 -2.140 1.00 0.00 H new ATOM 209 N GLN A 13 -3.177 2.017 -2.449 1.00 0.00 N ATOM 210 CA GLN A 13 -4.354 1.148 -2.652 1.00 0.00 C ATOM 211 C GLN A 13 -5.229 1.054 -1.349 1.00 0.00 C ATOM 212 O GLN A 13 -6.446 0.901 -1.472 1.00 0.00 O ATOM 213 CB GLN A 13 -3.973 -0.230 -3.215 1.00 0.00 C ATOM 214 CG GLN A 13 -3.357 -0.239 -4.636 1.00 0.00 C ATOM 215 CD GLN A 13 -3.123 -1.657 -5.188 1.00 0.00 C ATOM 216 OE1 GLN A 13 -4.067 -2.402 -5.453 1.00 0.00 O ATOM 217 NE2 GLN A 13 -1.878 -2.058 -5.393 1.00 0.00 N ATOM 0 H GLN A 13 -2.287 1.536 -2.577 1.00 0.00 H new ATOM 0 HA GLN A 13 -4.975 1.617 -3.415 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.264 -0.696 -2.531 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -4.866 -0.856 -3.224 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -4.016 0.303 -5.314 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.408 0.297 -4.617 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -1.099 -1.437 -5.172 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -1.697 -2.988 -5.772 1.00 0.00 H new ATOM 226 N LYS A 14 -4.635 1.168 -0.125 1.00 0.00 N ATOM 227 CA LYS A 14 -5.401 1.152 1.149 1.00 0.00 C ATOM 228 C LYS A 14 -6.268 2.447 1.295 1.00 0.00 C ATOM 229 O LYS A 14 -7.481 2.335 1.486 1.00 0.00 O ATOM 230 CB LYS A 14 -4.461 0.872 2.353 1.00 0.00 C ATOM 231 CG LYS A 14 -5.157 0.722 3.723 1.00 0.00 C ATOM 232 CD LYS A 14 -4.214 0.399 4.902 1.00 0.00 C ATOM 233 CE LYS A 14 -3.604 -1.018 4.874 1.00 0.00 C ATOM 234 NZ LYS A 14 -2.774 -1.271 6.065 1.00 0.00 N ATOM 0 H LYS A 14 -3.628 1.272 0.001 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.112 0.326 1.134 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.901 -0.040 2.149 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.736 1.683 2.421 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.690 1.646 3.946 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.905 -0.067 3.649 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.404 1.128 4.911 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.765 0.524 5.834 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.402 -1.758 4.821 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.999 -1.137 3.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.379 -2.232 6.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.998 -0.579 6.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.358 -1.181 6.921 1.00 0.00 H new