USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 83 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 177 HIS : no HD1:sc= 0 X(o=0,f=-0.0035) USER MOD Single : A 179 CYS SG : rot 180:sc= 0 USER MOD Single : A 181 ASN : amide:sc= -0.0108 X(o=-0.011,f=-0.0052) USER MOD Single : A 183 THR OG1 : rot 180:sc= 0 USER MOD Single : A 185 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 49 N VAL A 176 12.973 0.020 -0.143 1.00 0.00 N ATOM 50 CA VAL A 176 11.857 -0.872 -0.406 1.00 0.00 C ATOM 51 C VAL A 176 10.766 -0.641 0.641 1.00 0.00 C ATOM 52 O VAL A 176 9.590 -0.516 0.301 1.00 0.00 O ATOM 53 CB VAL A 176 12.346 -2.322 -0.451 1.00 0.00 C ATOM 54 CG1 VAL A 176 11.238 -3.288 -0.027 1.00 0.00 C ATOM 55 CG2 VAL A 176 12.883 -2.677 -1.838 1.00 0.00 C ATOM 0 HA VAL A 176 11.420 -0.659 -1.382 1.00 0.00 H new ATOM 0 HB VAL A 176 13.166 -2.421 0.260 1.00 0.00 H new ATOM 0 HG11 VAL A 176 11.612 -4.311 -0.068 1.00 0.00 H new ATOM 0 HG12 VAL A 176 10.924 -3.057 0.991 1.00 0.00 H new ATOM 0 HG13 VAL A 176 10.388 -3.185 -0.701 1.00 0.00 H new ATOM 0 HG21 VAL A 176 13.224 -3.712 -1.842 1.00 0.00 H new ATOM 0 HG22 VAL A 176 12.092 -2.552 -2.577 1.00 0.00 H new ATOM 0 HG23 VAL A 176 13.717 -2.020 -2.085 1.00 0.00 H new ATOM 65 N HIS A 177 11.194 -0.593 1.894 1.00 0.00 N ATOM 66 CA HIS A 177 10.268 -0.378 2.993 1.00 0.00 C ATOM 67 C HIS A 177 9.292 0.742 2.631 1.00 0.00 C ATOM 68 O HIS A 177 8.108 0.668 2.957 1.00 0.00 O ATOM 69 CB HIS A 177 11.024 -0.108 4.296 1.00 0.00 C ATOM 70 CG HIS A 177 10.158 -0.166 5.531 1.00 0.00 C ATOM 71 ND1 HIS A 177 9.974 0.920 6.369 1.00 0.00 N ATOM 72 CD2 HIS A 177 9.430 -1.190 6.062 1.00 0.00 C ATOM 73 CE1 HIS A 177 9.169 0.555 7.356 1.00 0.00 C ATOM 74 NE2 HIS A 177 8.834 -0.753 7.164 1.00 0.00 N ATOM 0 H HIS A 177 12.169 -0.699 2.173 1.00 0.00 H new ATOM 0 HA HIS A 177 9.682 -1.282 3.161 1.00 0.00 H new ATOM 0 HB2 HIS A 177 11.829 -0.836 4.395 1.00 0.00 H new ATOM 0 HB3 HIS A 177 11.490 0.876 4.237 1.00 0.00 H new ATOM 0 HD2 HIS A 177 9.352 -2.187 5.655 1.00 0.00 H new ATOM 0 HE1 HIS A 177 8.837 1.183 8.169 1.00 0.00 H new ATOM 0 HE2 HIS A 177 8.225 -1.305 7.768 1.00 0.00 H new ATOM 83 N ASP A 178 9.823 1.753 1.960 1.00 0.00 N ATOM 84 CA ASP A 178 9.014 2.888 1.550 1.00 0.00 C ATOM 85 C ASP A 178 8.053 2.449 0.444 1.00 0.00 C ATOM 86 O ASP A 178 6.883 2.832 0.444 1.00 0.00 O ATOM 87 CB ASP A 178 9.886 4.017 0.998 1.00 0.00 C ATOM 88 CG ASP A 178 9.322 5.425 1.194 1.00 0.00 C ATOM 89 OD1 ASP A 178 8.232 5.683 0.640 1.00 0.00 O ATOM 90 OD2 ASP A 178 9.994 6.213 1.895 1.00 0.00 O ATOM 0 H ASP A 178 10.805 1.810 1.690 1.00 0.00 H new ATOM 0 HA ASP A 178 8.471 3.248 2.424 1.00 0.00 H new ATOM 0 HB2 ASP A 178 10.865 3.965 1.474 1.00 0.00 H new ATOM 0 HB3 ASP A 178 10.040 3.849 -0.068 1.00 0.00 H new ATOM 95 N CYS A 179 8.581 1.652 -0.473 1.00 0.00 N ATOM 96 CA CYS A 179 7.784 1.157 -1.583 1.00 0.00 C ATOM 97 C CYS A 179 6.680 0.259 -1.020 1.00 0.00 C ATOM 98 O CYS A 179 5.531 0.335 -1.453 1.00 0.00 O ATOM 99 CB CYS A 179 8.644 0.424 -2.615 1.00 0.00 C ATOM 100 SG CYS A 179 8.235 1.011 -4.300 1.00 0.00 S ATOM 0 H CYS A 179 9.551 1.337 -0.470 1.00 0.00 H new ATOM 0 HA CYS A 179 7.334 1.997 -2.112 1.00 0.00 H new ATOM 0 HB2 CYS A 179 9.700 0.595 -2.408 1.00 0.00 H new ATOM 0 HB3 CYS A 179 8.475 -0.651 -2.544 1.00 0.00 H new ATOM 0 HG CYS A 179 8.972 0.384 -5.169 1.00 0.00 H new ATOM 106 N VAL A 180 7.068 -0.571 -0.061 1.00 0.00 N ATOM 107 CA VAL A 180 6.126 -1.482 0.565 1.00 0.00 C ATOM 108 C VAL A 180 4.860 -0.713 0.952 1.00 0.00 C ATOM 109 O VAL A 180 3.823 -0.854 0.306 1.00 0.00 O ATOM 110 CB VAL A 180 6.788 -2.181 1.755 1.00 0.00 C ATOM 111 CG1 VAL A 180 5.796 -2.361 2.906 1.00 0.00 C ATOM 112 CG2 VAL A 180 7.389 -3.524 1.335 1.00 0.00 C ATOM 0 H VAL A 180 8.021 -0.631 0.297 1.00 0.00 H new ATOM 0 HA VAL A 180 5.830 -2.265 -0.133 1.00 0.00 H new ATOM 0 HB VAL A 180 7.600 -1.545 2.109 1.00 0.00 H new ATOM 0 HG11 VAL A 180 6.292 -2.860 3.739 1.00 0.00 H new ATOM 0 HG12 VAL A 180 5.435 -1.385 3.231 1.00 0.00 H new ATOM 0 HG13 VAL A 180 4.954 -2.966 2.570 1.00 0.00 H new ATOM 0 HG21 VAL A 180 7.853 -4.001 2.198 1.00 0.00 H new ATOM 0 HG22 VAL A 180 6.602 -4.169 0.944 1.00 0.00 H new ATOM 0 HG23 VAL A 180 8.141 -3.361 0.563 1.00 0.00 H new ATOM 122 N ASN A 181 4.987 0.081 2.005 1.00 0.00 N ATOM 123 CA ASN A 181 3.867 0.871 2.485 1.00 0.00 C ATOM 124 C ASN A 181 3.239 1.624 1.311 1.00 0.00 C ATOM 125 O ASN A 181 2.018 1.635 1.158 1.00 0.00 O ATOM 126 CB ASN A 181 4.323 1.903 3.518 1.00 0.00 C ATOM 127 CG ASN A 181 3.244 2.131 4.579 1.00 0.00 C ATOM 128 OD1 ASN A 181 2.141 2.569 4.297 1.00 0.00 O ATOM 129 ND2 ASN A 181 3.624 1.812 5.813 1.00 0.00 N ATOM 0 H ASN A 181 5.849 0.194 2.539 1.00 0.00 H new ATOM 0 HA ASN A 181 3.149 0.192 2.946 1.00 0.00 H new ATOM 0 HB2 ASN A 181 5.242 1.563 3.996 1.00 0.00 H new ATOM 0 HB3 ASN A 181 4.553 2.845 3.020 1.00 0.00 H new ATOM 0 HD21 ASN A 181 2.977 1.929 6.592 1.00 0.00 H new ATOM 0 HD22 ASN A 181 4.563 1.450 5.980 1.00 0.00 H new ATOM 136 N ILE A 182 4.101 2.236 0.512 1.00 0.00 N ATOM 137 CA ILE A 182 3.644 2.989 -0.644 1.00 0.00 C ATOM 138 C ILE A 182 2.720 2.110 -1.487 1.00 0.00 C ATOM 139 O ILE A 182 1.813 2.614 -2.150 1.00 0.00 O ATOM 140 CB ILE A 182 4.837 3.550 -1.421 1.00 0.00 C ATOM 141 CG1 ILE A 182 5.482 4.716 -0.669 1.00 0.00 C ATOM 142 CG2 ILE A 182 4.429 3.941 -2.843 1.00 0.00 C ATOM 143 CD1 ILE A 182 4.778 6.035 -0.994 1.00 0.00 C ATOM 0 H ILE A 182 5.113 2.226 0.642 1.00 0.00 H new ATOM 0 HA ILE A 182 3.061 3.854 -0.330 1.00 0.00 H new ATOM 0 HB ILE A 182 5.589 2.766 -1.505 1.00 0.00 H new ATOM 0 HG12 ILE A 182 5.437 4.531 0.404 1.00 0.00 H new ATOM 0 HG13 ILE A 182 6.536 4.787 -0.936 1.00 0.00 H new ATOM 0 HG21 ILE A 182 5.295 4.337 -3.374 1.00 0.00 H new ATOM 0 HG22 ILE A 182 4.052 3.063 -3.368 1.00 0.00 H new ATOM 0 HG23 ILE A 182 3.650 4.702 -2.802 1.00 0.00 H new ATOM 0 HD11 ILE A 182 5.256 6.847 -0.446 1.00 0.00 H new ATOM 0 HD12 ILE A 182 4.846 6.230 -2.064 1.00 0.00 H new ATOM 0 HD13 ILE A 182 3.730 5.969 -0.703 1.00 0.00 H new ATOM 155 N THR A 183 2.979 0.811 -1.435 1.00 0.00 N ATOM 156 CA THR A 183 2.180 -0.141 -2.186 1.00 0.00 C ATOM 157 C THR A 183 0.950 -0.559 -1.380 1.00 0.00 C ATOM 158 O THR A 183 -0.134 -0.730 -1.936 1.00 0.00 O ATOM 159 CB THR A 183 3.083 -1.316 -2.570 1.00 0.00 C ATOM 160 OG1 THR A 183 2.727 -1.601 -3.921 1.00 0.00 O ATOM 161 CG2 THR A 183 2.730 -2.598 -1.813 1.00 0.00 C ATOM 0 H THR A 183 3.731 0.396 -0.884 1.00 0.00 H new ATOM 0 HA THR A 183 1.792 0.304 -3.102 1.00 0.00 H new ATOM 0 HB THR A 183 4.123 -1.054 -2.374 1.00 0.00 H new ATOM 0 HG1 THR A 183 3.266 -2.350 -4.250 1.00 0.00 H new ATOM 0 HG21 THR A 183 3.400 -3.400 -2.123 1.00 0.00 H new ATOM 0 HG22 THR A 183 2.837 -2.429 -0.742 1.00 0.00 H new ATOM 0 HG23 THR A 183 1.701 -2.880 -2.035 1.00 0.00 H new ATOM 169 N ILE A 184 1.158 -0.713 -0.080 1.00 0.00 N ATOM 170 CA ILE A 184 0.079 -1.107 0.809 1.00 0.00 C ATOM 171 C ILE A 184 -0.874 0.074 1.004 1.00 0.00 C ATOM 172 O ILE A 184 -1.988 -0.097 1.497 1.00 0.00 O ATOM 173 CB ILE A 184 0.641 -1.665 2.119 1.00 0.00 C ATOM 174 CG1 ILE A 184 -0.229 -2.809 2.645 1.00 0.00 C ATOM 175 CG2 ILE A 184 0.818 -0.556 3.157 1.00 0.00 C ATOM 176 CD1 ILE A 184 0.576 -3.735 3.558 1.00 0.00 C ATOM 0 H ILE A 184 2.058 -0.572 0.378 1.00 0.00 H new ATOM 0 HA ILE A 184 -0.502 -1.916 0.366 1.00 0.00 H new ATOM 0 HB ILE A 184 1.630 -2.078 1.918 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -1.079 -2.402 3.192 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -0.632 -3.379 1.808 1.00 0.00 H new ATOM 0 HG21 ILE A 184 1.219 -0.980 4.078 1.00 0.00 H new ATOM 0 HG22 ILE A 184 1.508 0.195 2.773 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -0.147 -0.091 3.361 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -0.066 -4.539 3.918 1.00 0.00 H new ATOM 0 HD12 ILE A 184 1.411 -4.159 3.001 1.00 0.00 H new ATOM 0 HD13 ILE A 184 0.957 -3.167 4.407 1.00 0.00 H new ATOM 188 N LYS A 185 -0.402 1.247 0.606 1.00 0.00 N ATOM 189 CA LYS A 185 -1.197 2.455 0.730 1.00 0.00 C ATOM 190 C LYS A 185 -2.662 2.131 0.428 1.00 0.00 C ATOM 191 O LYS A 185 -3.521 2.248 1.301 1.00 0.00 O ATOM 192 CB LYS A 185 -0.621 3.568 -0.147 1.00 0.00 C ATOM 193 CG LYS A 185 -1.106 4.943 0.323 1.00 0.00 C ATOM 194 CD LYS A 185 -0.128 5.553 1.330 1.00 0.00 C ATOM 195 CE LYS A 185 -0.794 6.675 2.128 1.00 0.00 C ATOM 196 NZ LYS A 185 -1.444 6.133 3.343 1.00 0.00 N ATOM 0 H LYS A 185 0.522 1.385 0.197 1.00 0.00 H new ATOM 0 HA LYS A 185 -1.158 2.833 1.752 1.00 0.00 H new ATOM 0 HB2 LYS A 185 0.468 3.533 -0.117 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -0.917 3.409 -1.184 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -1.213 5.608 -0.534 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -2.092 4.849 0.779 1.00 0.00 H new ATOM 0 HD2 LYS A 185 0.229 4.780 2.010 1.00 0.00 H new ATOM 0 HD3 LYS A 185 0.744 5.943 0.805 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -0.050 7.421 2.408 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -1.534 7.181 1.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -1.891 6.908 3.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -2.168 5.438 3.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -0.730 5.671 3.942 1.00 0.00 H new