USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 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= -0.0248 X(o=-0.025,f=0) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 13 LYS NZ :NH3+ 166:sc= -0.0217 (180deg=-0.213) USER MOD Single : A 16 ASN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 17 HIS :FLIP no HD1:sc= -0.448 F(o=-1.2,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 83 N ASN A 6 -9.929 -3.348 6.239 1.00 0.00 N ATOM 84 CA ASN A 6 -8.625 -3.081 6.804 1.00 0.00 C ATOM 85 C ASN A 6 -7.619 -4.031 6.199 1.00 0.00 C ATOM 86 O ASN A 6 -6.567 -3.614 5.718 1.00 0.00 O ATOM 87 CB ASN A 6 -8.645 -3.235 8.352 1.00 0.00 C ATOM 88 CG ASN A 6 -7.319 -2.804 9.002 1.00 0.00 C ATOM 89 OD1 ASN A 6 -6.598 -3.636 9.564 1.00 0.00 O ATOM 90 ND2 ASN A 6 -7.009 -1.475 8.911 1.00 0.00 N ATOM 0 HA ASN A 6 -8.345 -2.053 6.575 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -9.459 -2.638 8.763 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -8.851 -4.274 8.608 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -6.143 -1.124 9.320 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -7.644 -0.835 8.434 1.00 0.00 H new ATOM 97 N PHE A 7 -7.955 -5.340 6.206 1.00 0.00 N ATOM 98 CA PHE A 7 -7.129 -6.413 5.707 1.00 0.00 C ATOM 99 C PHE A 7 -7.164 -6.467 4.204 1.00 0.00 C ATOM 100 O PHE A 7 -6.167 -6.799 3.565 1.00 0.00 O ATOM 101 CB PHE A 7 -7.542 -7.798 6.290 1.00 0.00 C ATOM 102 CG PHE A 7 -9.019 -8.104 6.145 1.00 0.00 C ATOM 103 CD1 PHE A 7 -9.947 -7.650 7.101 1.00 0.00 C ATOM 104 CD2 PHE A 7 -9.490 -8.850 5.048 1.00 0.00 C ATOM 105 CE1 PHE A 7 -11.314 -7.913 6.952 1.00 0.00 C ATOM 106 CE2 PHE A 7 -10.857 -9.112 4.895 1.00 0.00 C ATOM 107 CZ PHE A 7 -11.770 -8.642 5.847 1.00 0.00 C ATOM 0 H PHE A 7 -8.846 -5.669 6.577 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.112 -6.199 6.037 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.968 -8.578 5.791 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.275 -7.832 7.346 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -9.601 -7.093 7.959 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -8.789 -9.224 4.316 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -12.017 -7.554 7.689 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -11.207 -9.676 4.043 1.00 0.00 H new ATOM 0 HZ PHE A 7 -12.825 -8.842 5.729 1.00 0.00 H new ATOM 117 N GLY A 8 -8.333 -6.128 3.619 1.00 0.00 N ATOM 118 CA GLY A 8 -8.578 -6.204 2.201 1.00 0.00 C ATOM 119 C GLY A 8 -8.216 -4.926 1.499 1.00 0.00 C ATOM 120 O GLY A 8 -8.588 -4.735 0.344 1.00 0.00 O ATOM 0 H GLY A 8 -9.136 -5.789 4.149 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.002 -7.026 1.777 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.630 -6.428 2.026 1.00 0.00 H new ATOM 124 N HIS A 9 -7.464 -4.027 2.181 1.00 0.00 N ATOM 125 CA HIS A 9 -6.863 -2.861 1.596 1.00 0.00 C ATOM 126 C HIS A 9 -5.414 -3.195 1.414 1.00 0.00 C ATOM 127 O HIS A 9 -4.809 -2.813 0.417 1.00 0.00 O ATOM 128 CB HIS A 9 -6.979 -1.619 2.511 1.00 0.00 C ATOM 129 CG HIS A 9 -6.071 -0.487 2.129 1.00 0.00 C ATOM 130 ND1 HIS A 9 -6.250 0.367 1.063 1.00 0.00 N ATOM 131 CD2 HIS A 9 -4.856 -0.181 2.653 1.00 0.00 C ATOM 132 CE1 HIS A 9 -5.142 1.150 1.005 1.00 0.00 C ATOM 133 NE2 HIS A 9 -4.267 0.852 1.949 1.00 0.00 N ATOM 0 H HIS A 9 -7.269 -4.119 3.178 1.00 0.00 H new ATOM 0 HA HIS A 9 -7.368 -2.614 0.662 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -8.010 -1.265 2.495 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.760 -1.916 3.537 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -4.411 -0.677 3.503 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -4.993 1.928 0.271 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -3.360 1.287 2.120 1.00 0.00 H new ATOM 141 N ILE A 10 -4.839 -3.924 2.395 1.00 0.00 N ATOM 142 CA ILE A 10 -3.438 -4.284 2.470 1.00 0.00 C ATOM 143 C ILE A 10 -3.107 -5.314 1.420 1.00 0.00 C ATOM 144 O ILE A 10 -2.007 -5.349 0.868 1.00 0.00 O ATOM 145 CB ILE A 10 -3.072 -4.733 3.870 1.00 0.00 C ATOM 146 CG1 ILE A 10 -3.183 -3.467 4.756 1.00 0.00 C ATOM 147 CG2 ILE A 10 -1.666 -5.380 3.908 1.00 0.00 C ATOM 148 CD1 ILE A 10 -2.679 -3.659 6.177 1.00 0.00 C ATOM 0 H ILE A 10 -5.377 -4.285 3.183 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.829 -3.405 2.259 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.739 -5.513 4.237 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.621 -2.659 4.288 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.226 -3.151 4.791 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.436 -5.690 4.927 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.648 -6.250 3.251 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.923 -4.656 3.573 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.791 -2.727 6.732 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.257 -4.444 6.665 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.627 -3.944 6.155 1.00 0.00 H new ATOM 160 N GLN A 11 -4.105 -6.159 1.101 1.00 0.00 N ATOM 161 CA GLN A 11 -4.067 -7.233 0.170 1.00 0.00 C ATOM 162 C GLN A 11 -4.022 -6.705 -1.244 1.00 0.00 C ATOM 163 O GLN A 11 -3.497 -7.366 -2.137 1.00 0.00 O ATOM 164 CB GLN A 11 -5.351 -8.050 0.445 1.00 0.00 C ATOM 165 CG GLN A 11 -5.808 -8.967 -0.686 1.00 0.00 C ATOM 166 CD GLN A 11 -7.021 -9.797 -0.253 1.00 0.00 C ATOM 167 OE1 GLN A 11 -7.533 -9.658 0.865 1.00 0.00 O ATOM 168 NE2 GLN A 11 -7.487 -10.686 -1.184 1.00 0.00 N ATOM 0 H GLN A 11 -5.022 -6.076 1.541 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.178 -7.853 0.282 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.190 -8.656 1.336 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.159 -7.355 0.674 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.063 -8.372 -1.563 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.992 -9.629 -0.976 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -7.028 -10.761 -2.092 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -8.293 -11.273 -0.970 1.00 0.00 H new ATOM 177 N VAL A 12 -4.564 -5.487 -1.468 1.00 0.00 N ATOM 178 CA VAL A 12 -4.660 -4.863 -2.768 1.00 0.00 C ATOM 179 C VAL A 12 -3.467 -3.966 -2.984 1.00 0.00 C ATOM 180 O VAL A 12 -2.980 -3.827 -4.104 1.00 0.00 O ATOM 181 CB VAL A 12 -5.951 -4.063 -2.920 1.00 0.00 C ATOM 182 CG1 VAL A 12 -6.044 -3.426 -4.324 1.00 0.00 C ATOM 183 CG2 VAL A 12 -7.143 -5.013 -2.673 1.00 0.00 C ATOM 0 H VAL A 12 -4.951 -4.913 -0.719 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.673 -5.651 -3.521 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.966 -3.250 -2.194 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.973 -2.862 -4.407 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.198 -2.756 -4.476 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.027 -4.210 -5.081 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -8.077 -4.460 -2.777 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.119 -5.824 -3.401 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.076 -5.426 -1.667 1.00 0.00 H new ATOM 193 N LYS A 13 -2.973 -3.322 -1.905 1.00 0.00 N ATOM 194 CA LYS A 13 -2.033 -2.222 -1.985 1.00 0.00 C ATOM 195 C LYS A 13 -0.641 -2.629 -2.218 1.00 0.00 C ATOM 196 O LYS A 13 0.180 -1.843 -2.676 1.00 0.00 O ATOM 197 CB LYS A 13 -2.091 -1.300 -0.754 1.00 0.00 C ATOM 198 CG LYS A 13 -1.436 -1.804 0.541 1.00 0.00 C ATOM 199 CD LYS A 13 0.004 -1.296 0.693 1.00 0.00 C ATOM 200 CE LYS A 13 0.802 -1.984 1.808 1.00 0.00 C ATOM 201 NZ LYS A 13 0.985 -3.427 1.525 1.00 0.00 N ATOM 0 H LYS A 13 -3.229 -3.567 -0.949 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.363 -1.670 -2.865 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.623 -0.353 -1.021 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.139 -1.089 -0.541 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.027 -1.478 1.397 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.438 -2.894 0.548 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.528 -1.436 -0.252 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.020 -0.224 0.888 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.776 -1.505 1.911 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.284 -1.860 2.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.715 -3.815 2.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.088 -3.928 1.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.281 -3.552 0.536 1.00 0.00 H new ATOM 215 N VAL A 14 -0.366 -3.894 -1.917 1.00 0.00 N ATOM 216 CA VAL A 14 0.904 -4.531 -2.108 1.00 0.00 C ATOM 217 C VAL A 14 1.252 -4.612 -3.568 1.00 0.00 C ATOM 218 O VAL A 14 2.401 -4.517 -3.994 1.00 0.00 O ATOM 219 CB VAL A 14 0.831 -5.924 -1.508 1.00 0.00 C ATOM 220 CG1 VAL A 14 -0.244 -6.844 -2.137 1.00 0.00 C ATOM 221 CG2 VAL A 14 2.218 -6.573 -1.541 1.00 0.00 C ATOM 0 H VAL A 14 -1.064 -4.520 -1.516 1.00 0.00 H new ATOM 0 HA VAL A 14 1.683 -3.947 -1.617 1.00 0.00 H new ATOM 0 HB VAL A 14 0.506 -5.798 -0.475 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.223 -7.817 -1.646 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.228 -6.394 -2.008 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.039 -6.970 -3.200 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.162 -7.573 -1.110 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.563 -6.642 -2.573 1.00 0.00 H new ATOM 0 HG23 VAL A 14 2.917 -5.967 -0.964 1.00 0.00 H new ATOM 231 N PHE A 15 0.178 -4.762 -4.345 1.00 0.00 N ATOM 232 CA PHE A 15 0.192 -4.901 -5.785 1.00 0.00 C ATOM 233 C PHE A 15 0.374 -3.554 -6.428 1.00 0.00 C ATOM 234 O PHE A 15 0.966 -3.450 -7.501 1.00 0.00 O ATOM 235 CB PHE A 15 -1.102 -5.529 -6.361 1.00 0.00 C ATOM 236 CG PHE A 15 -1.250 -6.959 -5.913 1.00 0.00 C ATOM 237 CD1 PHE A 15 -0.263 -7.915 -6.220 1.00 0.00 C ATOM 238 CD2 PHE A 15 -2.395 -7.372 -5.210 1.00 0.00 C ATOM 239 CE1 PHE A 15 -0.411 -9.249 -5.820 1.00 0.00 C ATOM 240 CE2 PHE A 15 -2.550 -8.709 -4.820 1.00 0.00 C ATOM 241 CZ PHE A 15 -1.555 -9.646 -5.120 1.00 0.00 C ATOM 0 H PHE A 15 -0.766 -4.790 -3.959 1.00 0.00 H new ATOM 0 HA PHE A 15 1.021 -5.573 -6.009 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.967 -4.951 -6.037 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.079 -5.485 -7.450 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.617 -7.616 -6.770 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.163 -6.652 -4.968 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.358 -9.971 -6.052 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.438 -9.016 -4.288 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.670 -10.675 -4.811 1.00 0.00 H new ATOM 251 N ASN A 16 -0.125 -2.488 -5.763 1.00 0.00 N ATOM 252 CA ASN A 16 -0.067 -1.131 -6.251 1.00 0.00 C ATOM 253 C ASN A 16 1.295 -0.542 -5.981 1.00 0.00 C ATOM 254 O ASN A 16 1.804 0.230 -6.793 1.00 0.00 O ATOM 255 CB ASN A 16 -1.119 -0.216 -5.570 1.00 0.00 C ATOM 256 CG ASN A 16 -2.544 -0.715 -5.857 1.00 0.00 C ATOM 257 OD1 ASN A 16 -2.799 -1.410 -6.848 1.00 0.00 O ATOM 258 ND2 ASN A 16 -3.498 -0.328 -4.955 1.00 0.00 N ATOM 0 H ASN A 16 -0.584 -2.570 -4.856 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.274 -1.176 -7.320 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.946 -0.194 -4.494 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.007 0.806 -5.932 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.469 -0.613 -5.085 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.238 0.246 -4.153 1.00 0.00 H new ATOM 265 N HIS A 17 1.906 -0.886 -4.814 1.00 0.00 N ATOM 266 CA HIS A 17 3.074 -0.265 -4.271 1.00 0.00 C ATOM 267 C HIS A 17 4.341 -0.578 -5.027 1.00 0.00 C ATOM 268 O HIS A 17 4.322 -1.226 -6.072 1.00 0.00 O ATOM 269 CB HIS A 17 3.246 -0.507 -2.741 1.00 0.00 C ATOM 270 CG HIS A 17 3.757 -1.844 -2.253 1.00 0.00 C ATOM 271 ND1 HIS A 17 4.494 -2.828 -2.845 1.00 0.00 N flip ATOM 272 CD2 HIS A 17 3.630 -2.225 -0.932 1.00 0.00 C flip ATOM 273 CE1 HIS A 17 4.819 -3.812 -1.929 1.00 0.00 C flip ATOM 274 NE2 HIS A 17 4.279 -3.407 -0.797 1.00 0.00 N flip ATOM 0 H HIS A 17 1.556 -1.642 -4.225 1.00 0.00 H new ATOM 0 HA HIS A 17 2.895 0.802 -4.406 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.923 0.259 -2.363 1.00 0.00 H new ATOM 0 HB3 HIS A 17 2.277 -0.336 -2.272 1.00 0.00 H new ATOM 0 HD2 HIS A 17 3.112 -1.684 -0.154 1.00 0.00 H new ATOM 0 HE1 HIS A 17 5.389 -4.713 -2.103 1.00 0.00 H new ATOM 0 HE2 HIS A 17 4.342 -3.924 0.080 1.00 0.00 H new