USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 97 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 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.006) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.97) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 83 N ASN A 6 -10.757 -5.014 6.456 1.00 0.00 N ATOM 84 CA ASN A 6 -9.698 -4.132 6.892 1.00 0.00 C ATOM 85 C ASN A 6 -8.425 -4.461 6.166 1.00 0.00 C ATOM 86 O ASN A 6 -7.792 -3.580 5.588 1.00 0.00 O ATOM 87 CB ASN A 6 -9.420 -4.241 8.413 1.00 0.00 C ATOM 88 CG ASN A 6 -10.676 -3.828 9.191 1.00 0.00 C ATOM 89 OD1 ASN A 6 -11.110 -2.672 9.111 1.00 0.00 O ATOM 90 ND2 ASN A 6 -11.264 -4.800 9.953 1.00 0.00 N ATOM 0 HA ASN A 6 -10.030 -3.118 6.671 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -9.139 -5.262 8.670 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -8.582 -3.601 8.688 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -12.103 -4.587 10.492 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.863 -5.737 9.982 1.00 0.00 H new ATOM 97 N PHE A 7 -8.055 -5.763 6.158 1.00 0.00 N ATOM 98 CA PHE A 7 -6.859 -6.273 5.525 1.00 0.00 C ATOM 99 C PHE A 7 -7.091 -6.512 4.054 1.00 0.00 C ATOM 100 O PHE A 7 -6.183 -6.944 3.346 1.00 0.00 O ATOM 101 CB PHE A 7 -6.386 -7.600 6.164 1.00 0.00 C ATOM 102 CG PHE A 7 -6.070 -7.362 7.617 1.00 0.00 C ATOM 103 CD1 PHE A 7 -4.929 -6.622 7.981 1.00 0.00 C ATOM 104 CD2 PHE A 7 -6.919 -7.842 8.628 1.00 0.00 C ATOM 105 CE1 PHE A 7 -4.646 -6.367 9.327 1.00 0.00 C ATOM 106 CE2 PHE A 7 -6.640 -7.587 9.976 1.00 0.00 C ATOM 107 CZ PHE A 7 -5.502 -6.848 10.326 1.00 0.00 C ATOM 0 H PHE A 7 -8.608 -6.491 6.609 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.088 -5.515 5.667 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.160 -8.361 6.067 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.504 -7.975 5.644 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.266 -6.248 7.214 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.796 -8.414 8.363 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.768 -5.799 9.596 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -7.301 -7.959 10.745 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.285 -6.649 11.365 1.00 0.00 H new ATOM 117 N GLY A 8 -8.309 -6.185 3.558 1.00 0.00 N ATOM 118 CA GLY A 8 -8.653 -6.217 2.159 1.00 0.00 C ATOM 119 C GLY A 8 -8.362 -4.894 1.509 1.00 0.00 C ATOM 120 O GLY A 8 -8.800 -4.652 0.385 1.00 0.00 O ATOM 0 H GLY A 8 -9.082 -5.888 4.153 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.090 -7.005 1.659 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.710 -6.459 2.045 1.00 0.00 H new ATOM 124 N HIS A 9 -7.611 -4.009 2.209 1.00 0.00 N ATOM 125 CA HIS A 9 -7.131 -2.748 1.699 1.00 0.00 C ATOM 126 C HIS A 9 -5.627 -2.759 1.714 1.00 0.00 C ATOM 127 O HIS A 9 -4.990 -2.079 0.911 1.00 0.00 O ATOM 128 CB HIS A 9 -7.614 -1.553 2.550 1.00 0.00 C ATOM 129 CG HIS A 9 -9.112 -1.463 2.611 1.00 0.00 C ATOM 130 ND1 HIS A 9 -9.932 -1.391 1.505 1.00 0.00 N ATOM 131 CD2 HIS A 9 -9.943 -1.444 3.689 1.00 0.00 C ATOM 132 CE1 HIS A 9 -11.205 -1.334 1.966 1.00 0.00 C ATOM 133 NE2 HIS A 9 -11.262 -1.363 3.284 1.00 0.00 N ATOM 0 H HIS A 9 -7.326 -4.180 3.173 1.00 0.00 H new ATOM 0 HA HIS A 9 -7.523 -2.629 0.689 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -7.217 -1.646 3.561 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -7.214 -0.629 2.134 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -9.617 -1.486 4.718 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -12.074 -1.272 1.327 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -12.094 -1.332 3.873 1.00 0.00 H new ATOM 141 N ILE A 10 -5.025 -3.549 2.636 1.00 0.00 N ATOM 142 CA ILE A 10 -3.595 -3.661 2.833 1.00 0.00 C ATOM 143 C ILE A 10 -3.041 -4.522 1.738 1.00 0.00 C ATOM 144 O ILE A 10 -1.985 -4.228 1.185 1.00 0.00 O ATOM 145 CB ILE A 10 -3.233 -4.225 4.213 1.00 0.00 C ATOM 146 CG1 ILE A 10 -3.332 -3.123 5.298 1.00 0.00 C ATOM 147 CG2 ILE A 10 -1.798 -4.811 4.250 1.00 0.00 C ATOM 148 CD1 ILE A 10 -4.738 -2.721 5.749 1.00 0.00 C ATOM 0 H ILE A 10 -5.558 -4.138 3.276 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.155 -2.665 2.795 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.947 -5.024 4.413 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.777 -3.459 6.174 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.828 -2.232 4.924 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.589 -5.198 5.247 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.716 -5.619 3.523 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.079 -4.029 4.006 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.668 -1.943 6.509 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.300 -2.344 4.895 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.249 -3.589 6.165 1.00 0.00 H new ATOM 160 N GLN A 11 -3.768 -5.600 1.383 1.00 0.00 N ATOM 161 CA GLN A 11 -3.370 -6.538 0.352 1.00 0.00 C ATOM 162 C GLN A 11 -3.356 -5.910 -1.023 1.00 0.00 C ATOM 163 O GLN A 11 -2.621 -6.354 -1.900 1.00 0.00 O ATOM 164 CB GLN A 11 -4.258 -7.809 0.315 1.00 0.00 C ATOM 165 CG GLN A 11 -5.717 -7.567 -0.118 1.00 0.00 C ATOM 166 CD GLN A 11 -6.521 -8.871 -0.038 1.00 0.00 C ATOM 167 OE1 GLN A 11 -6.019 -9.913 0.397 1.00 0.00 O ATOM 168 NE2 GLN A 11 -7.815 -8.790 -0.480 1.00 0.00 N ATOM 0 H GLN A 11 -4.659 -5.834 1.820 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.356 -6.832 0.621 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.807 -8.530 -0.366 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.259 -8.263 1.306 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.173 -6.811 0.522 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.741 -7.179 -1.136 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -8.180 -7.904 -0.830 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -8.414 -9.616 -0.459 1.00 0.00 H new ATOM 177 N VAL A 12 -4.161 -4.836 -1.223 1.00 0.00 N ATOM 178 CA VAL A 12 -4.341 -4.146 -2.479 1.00 0.00 C ATOM 179 C VAL A 12 -3.122 -3.317 -2.795 1.00 0.00 C ATOM 180 O VAL A 12 -2.794 -3.100 -3.960 1.00 0.00 O ATOM 181 CB VAL A 12 -5.589 -3.267 -2.452 1.00 0.00 C ATOM 182 CG1 VAL A 12 -5.790 -2.515 -3.787 1.00 0.00 C ATOM 183 CG2 VAL A 12 -6.804 -4.167 -2.141 1.00 0.00 C ATOM 0 H VAL A 12 -4.715 -4.428 -0.469 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.475 -4.894 -3.261 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.476 -2.505 -1.681 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.688 -1.901 -3.727 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.927 -1.878 -3.979 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.897 -3.235 -4.598 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.709 -3.560 -2.116 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.899 -4.930 -2.914 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.663 -4.647 -1.173 1.00 0.00 H new ATOM 193 N LYS A 13 -2.406 -2.843 -1.751 1.00 0.00 N ATOM 194 CA LYS A 13 -1.287 -1.941 -1.907 1.00 0.00 C ATOM 195 C LYS A 13 -0.060 -2.617 -2.363 1.00 0.00 C ATOM 196 O LYS A 13 0.798 -2.013 -3.003 1.00 0.00 O ATOM 197 CB LYS A 13 -0.990 -1.122 -0.631 1.00 0.00 C ATOM 198 CG LYS A 13 -0.086 -1.742 0.449 1.00 0.00 C ATOM 199 CD LYS A 13 1.381 -1.309 0.302 1.00 0.00 C ATOM 200 CE LYS A 13 2.334 -2.082 1.219 1.00 0.00 C ATOM 201 NZ LYS A 13 3.737 -1.659 0.999 1.00 0.00 N ATOM 0 H LYS A 13 -2.604 -3.088 -0.781 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.601 -1.249 -2.688 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -0.538 -0.180 -0.940 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.944 -0.879 -0.164 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.451 -1.453 1.435 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.149 -2.829 0.392 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.692 -1.447 -0.734 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.462 -0.244 0.519 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.059 -1.915 2.260 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.238 -3.151 1.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.365 -2.196 1.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.003 -1.841 0.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.829 -0.643 1.201 1.00 0.00 H new ATOM 215 N VAL A 14 0.016 -3.916 -2.053 1.00 0.00 N ATOM 216 CA VAL A 14 1.100 -4.785 -2.401 1.00 0.00 C ATOM 217 C VAL A 14 1.083 -4.981 -3.890 1.00 0.00 C ATOM 218 O VAL A 14 2.110 -5.127 -4.553 1.00 0.00 O ATOM 219 CB VAL A 14 0.887 -6.148 -1.757 1.00 0.00 C ATOM 220 CG1 VAL A 14 2.005 -7.125 -2.154 1.00 0.00 C ATOM 221 CG2 VAL A 14 0.753 -5.950 -0.239 1.00 0.00 C ATOM 0 H VAL A 14 -0.718 -4.392 -1.530 1.00 0.00 H new ATOM 0 HA VAL A 14 2.041 -4.351 -2.064 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.033 -6.606 -2.119 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.829 -8.091 -1.681 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.013 -7.248 -3.237 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.967 -6.730 -1.826 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.600 -6.916 0.242 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.662 -5.492 0.150 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.098 -5.302 -0.030 1.00 0.00 H new ATOM 231 N PHE A 15 -0.156 -4.973 -4.412 1.00 0.00 N ATOM 232 CA PHE A 15 -0.485 -5.300 -5.782 1.00 0.00 C ATOM 233 C PHE A 15 -0.207 -4.110 -6.659 1.00 0.00 C ATOM 234 O PHE A 15 0.118 -4.259 -7.836 1.00 0.00 O ATOM 235 CB PHE A 15 -1.968 -5.712 -5.989 1.00 0.00 C ATOM 236 CG PHE A 15 -2.415 -6.889 -5.149 1.00 0.00 C ATOM 237 CD1 PHE A 15 -1.537 -7.852 -4.606 1.00 0.00 C ATOM 238 CD2 PHE A 15 -3.796 -7.042 -4.920 1.00 0.00 C ATOM 239 CE1 PHE A 15 -2.029 -8.923 -3.847 1.00 0.00 C ATOM 240 CE2 PHE A 15 -4.289 -8.109 -4.160 1.00 0.00 C ATOM 241 CZ PHE A 15 -3.405 -9.051 -3.623 1.00 0.00 C ATOM 0 H PHE A 15 -0.976 -4.727 -3.858 1.00 0.00 H new ATOM 0 HA PHE A 15 0.134 -6.158 -6.045 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.605 -4.857 -5.762 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.122 -5.953 -7.041 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.474 -7.763 -4.777 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -4.486 -6.324 -5.338 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.346 -9.650 -3.434 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -5.351 -8.205 -3.988 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.783 -9.875 -3.037 1.00 0.00 H new ATOM 251 N ASN A 16 -0.305 -2.892 -6.075 1.00 0.00 N ATOM 252 CA ASN A 16 -0.003 -1.641 -6.724 1.00 0.00 C ATOM 253 C ASN A 16 1.500 -1.499 -6.800 1.00 0.00 C ATOM 254 O ASN A 16 2.043 -1.104 -7.831 1.00 0.00 O ATOM 255 CB ASN A 16 -0.617 -0.451 -5.936 1.00 0.00 C ATOM 256 CG ASN A 16 -0.490 0.871 -6.712 1.00 0.00 C ATOM 257 OD1 ASN A 16 -1.092 1.029 -7.780 1.00 0.00 O ATOM 258 ND2 ASN A 16 0.314 1.825 -6.152 1.00 0.00 N ATOM 0 H ASN A 16 -0.608 -2.774 -5.108 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.433 -1.632 -7.726 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.668 -0.654 -5.732 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.117 -0.357 -4.972 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.441 2.723 -6.619 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.786 1.639 -5.267 1.00 0.00 H new ATOM 265 N HIS A 17 2.198 -1.842 -5.689 1.00 0.00 N ATOM 266 CA HIS A 17 3.604 -1.767 -5.499 1.00 0.00 C ATOM 267 C HIS A 17 4.316 -2.806 -6.330 1.00 0.00 C ATOM 268 O HIS A 17 3.724 -3.798 -6.755 1.00 0.00 O ATOM 269 CB HIS A 17 3.930 -1.942 -3.996 1.00 0.00 C ATOM 270 CG HIS A 17 5.382 -1.999 -3.629 1.00 0.00 C ATOM 271 ND1 HIS A 17 6.286 -0.961 -3.712 1.00 0.00 N ATOM 272 CD2 HIS A 17 6.082 -3.071 -3.182 1.00 0.00 C ATOM 273 CE1 HIS A 17 7.482 -1.459 -3.307 1.00 0.00 C ATOM 274 NE2 HIS A 17 7.407 -2.735 -2.975 1.00 0.00 N ATOM 0 H HIS A 17 1.724 -2.201 -4.860 1.00 0.00 H new ATOM 0 HA HIS A 17 3.956 -0.789 -5.827 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.472 -1.118 -3.449 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.454 -2.859 -3.648 1.00 0.00 H new ATOM 0 HD2 HIS A 17 5.663 -4.051 -3.011 1.00 0.00 H new ATOM 0 HE1 HIS A 17 8.391 -0.878 -3.261 1.00 0.00 H new ATOM 0 HE2 HIS A 17 8.159 -3.338 -2.641 1.00 0.00 H new