USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=1 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=-0.00371 X(o=-0.0037,f=0) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 13 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00686) USER MOD Single : A 16 ASN : amide:sc=-0.00859 X(o=-0.0086,f=0) USER MOD Single : A 17 HIS : no HD1:sc= -1.29 X(o=-1.3,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 83 N ASN A 6 -10.482 -3.997 6.115 1.00 0.00 N ATOM 84 CA ASN A 6 -9.320 -3.677 6.903 1.00 0.00 C ATOM 85 C ASN A 6 -8.153 -4.240 6.156 1.00 0.00 C ATOM 86 O ASN A 6 -7.315 -3.492 5.655 1.00 0.00 O ATOM 87 CB ASN A 6 -9.365 -4.286 8.328 1.00 0.00 C ATOM 88 CG ASN A 6 -10.534 -3.677 9.115 1.00 0.00 C ATOM 89 OD1 ASN A 6 -11.508 -4.371 9.428 1.00 0.00 O ATOM 90 ND2 ASN A 6 -10.420 -2.352 9.435 1.00 0.00 N ATOM 0 HA ASN A 6 -9.259 -2.598 7.042 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -9.479 -5.368 8.268 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -8.426 -4.093 8.846 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -11.162 -1.888 9.958 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -9.593 -1.828 9.150 1.00 0.00 H new ATOM 97 N PHE A 7 -8.092 -5.590 6.048 1.00 0.00 N ATOM 98 CA PHE A 7 -7.021 -6.310 5.400 1.00 0.00 C ATOM 99 C PHE A 7 -7.231 -6.312 3.902 1.00 0.00 C ATOM 100 O PHE A 7 -6.314 -6.638 3.151 1.00 0.00 O ATOM 101 CB PHE A 7 -6.926 -7.770 5.928 1.00 0.00 C ATOM 102 CG PHE A 7 -5.667 -8.466 5.463 1.00 0.00 C ATOM 103 CD1 PHE A 7 -4.404 -8.013 5.884 1.00 0.00 C ATOM 104 CD2 PHE A 7 -5.737 -9.546 4.564 1.00 0.00 C ATOM 105 CE1 PHE A 7 -3.235 -8.617 5.405 1.00 0.00 C ATOM 106 CE2 PHE A 7 -4.569 -10.153 4.086 1.00 0.00 C ATOM 107 CZ PHE A 7 -3.317 -9.687 4.506 1.00 0.00 C ATOM 0 H PHE A 7 -8.815 -6.203 6.425 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.083 -5.805 5.631 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.953 -7.763 7.018 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.796 -8.334 5.591 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.335 -7.192 6.583 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.701 -9.910 4.240 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.270 -8.257 5.729 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.634 -10.980 3.394 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.415 -10.153 4.137 1.00 0.00 H new ATOM 117 N GLY A 8 -8.437 -5.912 3.427 1.00 0.00 N ATOM 118 CA GLY A 8 -8.761 -5.844 2.021 1.00 0.00 C ATOM 119 C GLY A 8 -8.288 -4.561 1.391 1.00 0.00 C ATOM 120 O GLY A 8 -8.624 -4.281 0.243 1.00 0.00 O ATOM 0 H GLY A 8 -9.206 -5.629 4.035 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.308 -6.690 1.504 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.840 -5.934 1.894 1.00 0.00 H new ATOM 124 N HIS A 9 -7.483 -3.760 2.128 1.00 0.00 N ATOM 125 CA HIS A 9 -6.760 -2.628 1.606 1.00 0.00 C ATOM 126 C HIS A 9 -5.298 -2.978 1.592 1.00 0.00 C ATOM 127 O HIS A 9 -4.548 -2.514 0.735 1.00 0.00 O ATOM 128 CB HIS A 9 -6.928 -1.364 2.479 1.00 0.00 C ATOM 129 CG HIS A 9 -8.347 -0.873 2.545 1.00 0.00 C ATOM 130 ND1 HIS A 9 -9.128 -0.592 1.444 1.00 0.00 N ATOM 131 CD2 HIS A 9 -9.112 -0.568 3.628 1.00 0.00 C ATOM 132 CE1 HIS A 9 -10.315 -0.134 1.913 1.00 0.00 C ATOM 133 NE2 HIS A 9 -10.352 -0.100 3.231 1.00 0.00 N ATOM 0 H HIS A 9 -7.330 -3.906 3.126 1.00 0.00 H new ATOM 0 HA HIS A 9 -7.152 -2.411 0.612 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -6.578 -1.579 3.489 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.294 -0.570 2.083 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -8.795 -0.676 4.655 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -11.136 0.168 1.280 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -11.123 0.204 3.825 1.00 0.00 H new ATOM 141 N ILE A 10 -4.869 -3.809 2.569 1.00 0.00 N ATOM 142 CA ILE A 10 -3.491 -4.129 2.866 1.00 0.00 C ATOM 143 C ILE A 10 -2.943 -5.118 1.875 1.00 0.00 C ATOM 144 O ILE A 10 -1.772 -5.060 1.510 1.00 0.00 O ATOM 145 CB ILE A 10 -3.341 -4.617 4.293 1.00 0.00 C ATOM 146 CG1 ILE A 10 -3.795 -3.444 5.196 1.00 0.00 C ATOM 147 CG2 ILE A 10 -1.889 -5.077 4.578 1.00 0.00 C ATOM 148 CD1 ILE A 10 -3.453 -3.626 6.668 1.00 0.00 C ATOM 0 H ILE A 10 -5.521 -4.288 3.190 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.902 -3.217 2.773 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.954 -5.497 4.489 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.334 -2.524 4.838 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.873 -3.319 5.097 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.812 -5.422 5.609 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.626 -5.891 3.903 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.206 -4.242 4.423 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.804 -2.762 7.233 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.937 -4.527 7.045 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.373 -3.719 6.782 1.00 0.00 H new ATOM 160 N GLN A 11 -3.791 -6.048 1.401 1.00 0.00 N ATOM 161 CA GLN A 11 -3.399 -7.064 0.450 1.00 0.00 C ATOM 162 C GLN A 11 -3.374 -6.500 -0.950 1.00 0.00 C ATOM 163 O GLN A 11 -2.652 -7.003 -1.809 1.00 0.00 O ATOM 164 CB GLN A 11 -4.319 -8.310 0.503 1.00 0.00 C ATOM 165 CG GLN A 11 -5.786 -8.059 0.108 1.00 0.00 C ATOM 166 CD GLN A 11 -6.632 -9.294 0.439 1.00 0.00 C ATOM 167 OE1 GLN A 11 -7.437 -9.271 1.376 1.00 0.00 O ATOM 168 NE2 GLN A 11 -6.431 -10.389 -0.354 1.00 0.00 N ATOM 0 H GLN A 11 -4.771 -6.103 1.679 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.396 -7.386 0.729 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.907 -9.074 -0.157 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.296 -8.716 1.514 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.172 -7.189 0.640 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.852 -7.836 -0.957 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.752 -10.350 -1.114 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.960 -11.245 -0.185 1.00 0.00 H new ATOM 177 N VAL A 12 -4.157 -5.422 -1.195 1.00 0.00 N ATOM 178 CA VAL A 12 -4.342 -4.803 -2.487 1.00 0.00 C ATOM 179 C VAL A 12 -3.194 -3.869 -2.775 1.00 0.00 C ATOM 180 O VAL A 12 -2.839 -3.650 -3.931 1.00 0.00 O ATOM 181 CB VAL A 12 -5.671 -4.052 -2.555 1.00 0.00 C ATOM 182 CG1 VAL A 12 -5.875 -3.360 -3.923 1.00 0.00 C ATOM 183 CG2 VAL A 12 -6.806 -5.065 -2.290 1.00 0.00 C ATOM 0 H VAL A 12 -4.687 -4.959 -0.457 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.365 -5.587 -3.244 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.674 -3.264 -1.802 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.832 -2.838 -3.928 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.071 -2.644 -4.092 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.867 -4.109 -4.715 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.768 -4.554 -2.333 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.778 -5.849 -3.047 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.675 -5.508 -1.303 1.00 0.00 H new ATOM 193 N LYS A 13 -2.572 -3.301 -1.715 1.00 0.00 N ATOM 194 CA LYS A 13 -1.578 -2.256 -1.830 1.00 0.00 C ATOM 195 C LYS A 13 -0.245 -2.732 -2.252 1.00 0.00 C ATOM 196 O LYS A 13 0.583 -1.970 -2.746 1.00 0.00 O ATOM 197 CB LYS A 13 -1.438 -1.452 -0.526 1.00 0.00 C ATOM 198 CG LYS A 13 -0.677 -2.117 0.629 1.00 0.00 C ATOM 199 CD LYS A 13 0.779 -1.640 0.689 1.00 0.00 C ATOM 200 CE LYS A 13 1.684 -2.511 1.568 1.00 0.00 C ATOM 201 NZ LYS A 13 1.207 -2.538 2.970 1.00 0.00 N ATOM 0 H LYS A 13 -2.763 -3.573 -0.751 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.957 -1.611 -2.623 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -0.941 -0.511 -0.761 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.439 -1.204 -0.173 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.174 -1.891 1.572 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.702 -3.200 0.507 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.185 -1.617 -0.322 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.800 -0.617 1.065 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.712 -3.526 1.171 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.704 -2.128 1.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.867 -3.093 3.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.155 -1.567 3.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.263 -2.973 3.007 1.00 0.00 H new ATOM 215 N VAL A 14 -0.041 -4.036 -2.077 1.00 0.00 N ATOM 216 CA VAL A 14 1.137 -4.754 -2.470 1.00 0.00 C ATOM 217 C VAL A 14 1.208 -4.777 -3.970 1.00 0.00 C ATOM 218 O VAL A 14 2.270 -4.696 -4.585 1.00 0.00 O ATOM 219 CB VAL A 14 1.030 -6.199 -1.999 1.00 0.00 C ATOM 220 CG1 VAL A 14 2.264 -7.017 -2.419 1.00 0.00 C ATOM 221 CG2 VAL A 14 0.786 -6.204 -0.481 1.00 0.00 C ATOM 0 H VAL A 14 -0.736 -4.637 -1.634 1.00 0.00 H new ATOM 0 HA VAL A 14 2.014 -4.273 -2.038 1.00 0.00 H new ATOM 0 HB VAL A 14 0.184 -6.690 -2.480 1.00 0.00 H new ATOM 0 HG11 VAL A 14 2.157 -8.043 -2.068 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.351 -7.012 -3.506 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.159 -6.575 -1.981 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.707 -7.232 -0.129 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.617 -5.711 0.023 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.140 -5.673 -0.259 1.00 0.00 H new ATOM 231 N PHE A 15 0.010 -4.881 -4.564 1.00 0.00 N ATOM 232 CA PHE A 15 -0.184 -5.009 -5.989 1.00 0.00 C ATOM 233 C PHE A 15 -0.209 -3.638 -6.599 1.00 0.00 C ATOM 234 O PHE A 15 0.108 -3.469 -7.775 1.00 0.00 O ATOM 235 CB PHE A 15 -1.495 -5.742 -6.361 1.00 0.00 C ATOM 236 CG PHE A 15 -1.485 -7.150 -5.825 1.00 0.00 C ATOM 237 CD1 PHE A 15 -0.469 -8.056 -6.184 1.00 0.00 C ATOM 238 CD2 PHE A 15 -2.502 -7.587 -4.959 1.00 0.00 C ATOM 239 CE1 PHE A 15 -0.462 -9.361 -5.675 1.00 0.00 C ATOM 240 CE2 PHE A 15 -2.500 -8.892 -4.451 1.00 0.00 C ATOM 241 CZ PHE A 15 -1.477 -9.778 -4.806 1.00 0.00 C ATOM 0 H PHE A 15 -0.865 -4.877 -4.040 1.00 0.00 H new ATOM 0 HA PHE A 15 0.642 -5.607 -6.374 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.349 -5.199 -5.956 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.613 -5.760 -7.444 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.313 -7.742 -6.859 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.295 -6.908 -4.682 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.326 -10.045 -5.953 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.287 -9.214 -3.786 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.470 -10.783 -4.410 1.00 0.00 H new ATOM 251 N ASN A 16 -0.552 -2.608 -5.789 1.00 0.00 N ATOM 252 CA ASN A 16 -0.542 -1.227 -6.197 1.00 0.00 C ATOM 253 C ASN A 16 0.888 -0.757 -6.284 1.00 0.00 C ATOM 254 O ASN A 16 1.217 0.024 -7.174 1.00 0.00 O ATOM 255 CB ASN A 16 -1.359 -0.330 -5.231 1.00 0.00 C ATOM 256 CG ASN A 16 -1.639 1.053 -5.843 1.00 0.00 C ATOM 257 OD1 ASN A 16 -1.094 2.065 -5.389 1.00 0.00 O ATOM 258 ND2 ASN A 16 -2.512 1.073 -6.895 1.00 0.00 N ATOM 0 H ASN A 16 -0.845 -2.741 -4.821 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.019 -1.148 -7.174 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.303 -0.819 -4.990 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.813 -0.211 -4.295 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -2.744 1.957 -7.348 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.931 0.204 -7.226 1.00 0.00 H new ATOM 265 N HIS A 17 1.780 -1.253 -5.380 1.00 0.00 N ATOM 266 CA HIS A 17 3.182 -0.988 -5.399 1.00 0.00 C ATOM 267 C HIS A 17 3.804 -1.666 -6.591 1.00 0.00 C ATOM 268 O HIS A 17 3.445 -2.795 -6.925 1.00 0.00 O ATOM 269 CB HIS A 17 3.942 -1.274 -4.063 1.00 0.00 C ATOM 270 CG HIS A 17 4.440 -2.665 -3.737 1.00 0.00 C ATOM 271 ND1 HIS A 17 5.286 -3.432 -4.513 1.00 0.00 N ATOM 272 CD2 HIS A 17 4.309 -3.344 -2.564 1.00 0.00 C ATOM 273 CE1 HIS A 17 5.599 -4.533 -3.785 1.00 0.00 C ATOM 274 NE2 HIS A 17 5.032 -4.523 -2.595 1.00 0.00 N ATOM 0 H HIS A 17 1.499 -1.861 -4.611 1.00 0.00 H new ATOM 0 HA HIS A 17 3.292 0.092 -5.500 1.00 0.00 H new ATOM 0 HB2 HIS A 17 4.806 -0.610 -4.038 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.284 -0.971 -3.249 1.00 0.00 H new ATOM 0 HD2 HIS A 17 3.720 -3.008 -1.723 1.00 0.00 H new ATOM 0 HE1 HIS A 17 6.239 -5.327 -4.140 1.00 0.00 H new ATOM 0 HE2 HIS A 17 5.109 -5.227 -1.861 1.00 0.00 H new