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=-0.0034) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) 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= -0.362 X(o=-0.36,f=-0.022) USER MOD ----------------------------------------------------------------- ATOM 83 N ASN A 6 -10.064 -4.641 7.100 1.00 0.00 N ATOM 84 CA ASN A 6 -8.959 -3.737 7.310 1.00 0.00 C ATOM 85 C ASN A 6 -7.822 -4.159 6.424 1.00 0.00 C ATOM 86 O ASN A 6 -7.268 -3.345 5.690 1.00 0.00 O ATOM 87 CB ASN A 6 -8.457 -3.736 8.776 1.00 0.00 C ATOM 88 CG ASN A 6 -9.579 -3.228 9.693 1.00 0.00 C ATOM 89 OD1 ASN A 6 -9.986 -2.065 9.597 1.00 0.00 O ATOM 90 ND2 ASN A 6 -10.081 -4.127 10.593 1.00 0.00 N ATOM 0 HA ASN A 6 -9.309 -2.731 7.076 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.157 -4.742 9.071 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -7.577 -3.100 8.871 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -10.829 -3.849 11.228 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -9.707 -5.075 10.629 1.00 0.00 H new ATOM 97 N PHE A 7 -7.477 -5.470 6.466 1.00 0.00 N ATOM 98 CA PHE A 7 -6.407 -6.058 5.697 1.00 0.00 C ATOM 99 C PHE A 7 -6.869 -6.325 4.279 1.00 0.00 C ATOM 100 O PHE A 7 -6.054 -6.601 3.402 1.00 0.00 O ATOM 101 CB PHE A 7 -5.906 -7.377 6.354 1.00 0.00 C ATOM 102 CG PHE A 7 -4.613 -7.863 5.743 1.00 0.00 C ATOM 103 CD1 PHE A 7 -3.429 -7.119 5.896 1.00 0.00 C ATOM 104 CD2 PHE A 7 -4.580 -9.038 4.972 1.00 0.00 C ATOM 105 CE1 PHE A 7 -2.243 -7.531 5.277 1.00 0.00 C ATOM 106 CE2 PHE A 7 -3.397 -9.451 4.349 1.00 0.00 C ATOM 107 CZ PHE A 7 -2.227 -8.696 4.500 1.00 0.00 C ATOM 0 H PHE A 7 -7.961 -6.145 7.058 1.00 0.00 H new ATOM 0 HA PHE A 7 -5.577 -5.352 5.675 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -5.763 -7.217 7.423 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.669 -8.148 6.246 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.435 -6.221 6.497 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.477 -9.628 4.859 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.340 -6.951 5.399 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.386 -10.351 3.752 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.314 -9.012 4.018 1.00 0.00 H new ATOM 117 N GLY A 8 -8.195 -6.211 4.015 1.00 0.00 N ATOM 118 CA GLY A 8 -8.782 -6.396 2.707 1.00 0.00 C ATOM 119 C GLY A 8 -8.477 -5.244 1.788 1.00 0.00 C ATOM 120 O GLY A 8 -8.581 -5.375 0.571 1.00 0.00 O ATOM 0 H GLY A 8 -8.881 -5.983 4.734 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.406 -7.320 2.268 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.862 -6.506 2.806 1.00 0.00 H new ATOM 124 N HIS A 9 -8.077 -4.086 2.367 1.00 0.00 N ATOM 125 CA HIS A 9 -7.657 -2.915 1.639 1.00 0.00 C ATOM 126 C HIS A 9 -6.199 -3.041 1.299 1.00 0.00 C ATOM 127 O HIS A 9 -5.781 -2.691 0.199 1.00 0.00 O ATOM 128 CB HIS A 9 -7.836 -1.631 2.477 1.00 0.00 C ATOM 129 CG HIS A 9 -9.267 -1.399 2.872 1.00 0.00 C ATOM 130 ND1 HIS A 9 -9.667 -0.948 4.113 1.00 0.00 N ATOM 131 CD2 HIS A 9 -10.406 -1.511 2.136 1.00 0.00 C ATOM 132 CE1 HIS A 9 -11.017 -0.821 4.066 1.00 0.00 C ATOM 133 NE2 HIS A 9 -11.509 -1.149 2.887 1.00 0.00 N ATOM 0 H HIS A 9 -8.045 -3.961 3.379 1.00 0.00 H new ATOM 0 HA HIS A 9 -8.272 -2.845 0.742 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -7.221 -1.697 3.374 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -7.476 -0.775 1.906 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -10.443 -1.838 1.107 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -11.620 -0.489 4.899 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -12.486 -1.138 2.594 1.00 0.00 H new ATOM 141 N ILE A 10 -5.410 -3.556 2.269 1.00 0.00 N ATOM 142 CA ILE A 10 -3.962 -3.623 2.277 1.00 0.00 C ATOM 143 C ILE A 10 -3.442 -4.582 1.237 1.00 0.00 C ATOM 144 O ILE A 10 -2.399 -4.348 0.626 1.00 0.00 O ATOM 145 CB ILE A 10 -3.448 -3.959 3.664 1.00 0.00 C ATOM 146 CG1 ILE A 10 -3.924 -2.812 4.590 1.00 0.00 C ATOM 147 CG2 ILE A 10 -1.908 -4.138 3.663 1.00 0.00 C ATOM 148 CD1 ILE A 10 -3.275 -2.808 5.966 1.00 0.00 C ATOM 0 H ILE A 10 -5.812 -3.958 3.116 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.579 -2.638 2.011 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.839 -4.912 4.021 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.720 -1.859 4.102 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.005 -2.883 4.711 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.569 -4.378 4.671 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.636 -4.948 2.986 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.435 -3.214 3.331 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.664 -1.974 6.549 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.500 -3.744 6.477 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.195 -2.703 5.859 1.00 0.00 H new ATOM 160 N GLN A 11 -4.190 -5.680 0.999 1.00 0.00 N ATOM 161 CA GLN A 11 -3.824 -6.741 0.087 1.00 0.00 C ATOM 162 C GLN A 11 -4.117 -6.397 -1.358 1.00 0.00 C ATOM 163 O GLN A 11 -4.052 -7.268 -2.224 1.00 0.00 O ATOM 164 CB GLN A 11 -4.537 -8.070 0.444 1.00 0.00 C ATOM 165 CG GLN A 11 -6.069 -8.032 0.293 1.00 0.00 C ATOM 166 CD GLN A 11 -6.677 -9.362 0.754 1.00 0.00 C ATOM 167 OE1 GLN A 11 -7.155 -10.152 -0.068 1.00 0.00 O ATOM 168 NE2 GLN A 11 -6.656 -9.599 2.101 1.00 0.00 N ATOM 0 H GLN A 11 -5.087 -5.840 1.458 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.747 -6.864 0.198 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.141 -8.862 -0.191 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.292 -8.334 1.473 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.480 -7.212 0.882 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.335 -7.843 -0.747 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.248 -8.911 2.734 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -7.048 -10.464 2.473 1.00 0.00 H new ATOM 177 N VAL A 12 -4.416 -5.110 -1.655 1.00 0.00 N ATOM 178 CA VAL A 12 -4.581 -4.592 -2.992 1.00 0.00 C ATOM 179 C VAL A 12 -3.371 -3.744 -3.289 1.00 0.00 C ATOM 180 O VAL A 12 -2.916 -3.657 -4.426 1.00 0.00 O ATOM 181 CB VAL A 12 -5.842 -3.749 -3.148 1.00 0.00 C ATOM 182 CG1 VAL A 12 -5.973 -3.256 -4.607 1.00 0.00 C ATOM 183 CG2 VAL A 12 -7.059 -4.604 -2.731 1.00 0.00 C ATOM 0 H VAL A 12 -4.548 -4.400 -0.935 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.681 -5.428 -3.685 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.791 -2.868 -2.508 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.877 -2.655 -4.708 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.104 -2.651 -4.866 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.031 -4.114 -5.277 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.970 -4.016 -2.837 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.120 -5.486 -3.369 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.946 -4.915 -1.692 1.00 0.00 H new ATOM 193 N LYS A 13 -2.819 -3.086 -2.247 1.00 0.00 N ATOM 194 CA LYS A 13 -1.788 -2.073 -2.368 1.00 0.00 C ATOM 195 C LYS A 13 -0.441 -2.697 -2.390 1.00 0.00 C ATOM 196 O LYS A 13 0.558 -2.050 -2.685 1.00 0.00 O ATOM 197 CB LYS A 13 -1.767 -1.081 -1.178 1.00 0.00 C ATOM 198 CG LYS A 13 -3.149 -0.832 -0.566 1.00 0.00 C ATOM 199 CD LYS A 13 -4.185 -0.182 -1.499 1.00 0.00 C ATOM 200 CE LYS A 13 -3.814 1.238 -1.951 1.00 0.00 C ATOM 201 NZ LYS A 13 -4.875 1.811 -2.811 1.00 0.00 N ATOM 0 H LYS A 13 -3.096 -3.260 -1.281 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.020 -1.544 -3.293 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.101 -1.466 -0.406 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.351 -0.131 -1.514 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.548 -1.784 -0.217 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.028 -0.197 0.311 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.311 -0.811 -2.380 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.148 -0.150 -0.990 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.664 1.874 -1.079 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.870 1.216 -2.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.603 2.771 -3.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.000 1.214 -3.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.768 1.851 -2.280 1.00 0.00 H new ATOM 215 N VAL A 14 -0.425 -4.003 -2.093 1.00 0.00 N ATOM 216 CA VAL A 14 0.706 -4.892 -2.225 1.00 0.00 C ATOM 217 C VAL A 14 1.154 -4.969 -3.659 1.00 0.00 C ATOM 218 O VAL A 14 2.339 -5.026 -3.983 1.00 0.00 O ATOM 219 CB VAL A 14 0.325 -6.274 -1.713 1.00 0.00 C ATOM 220 CG1 VAL A 14 -0.808 -6.973 -2.498 1.00 0.00 C ATOM 221 CG2 VAL A 14 1.581 -7.152 -1.644 1.00 0.00 C ATOM 0 H VAL A 14 -1.252 -4.481 -1.736 1.00 0.00 H new ATOM 0 HA VAL A 14 1.535 -4.505 -1.633 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.094 -6.129 -0.717 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.007 -7.950 -2.058 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.711 -6.364 -2.453 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.506 -7.098 -3.538 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.313 -8.143 -1.278 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.019 -7.239 -2.638 1.00 0.00 H new ATOM 0 HG23 VAL A 14 2.305 -6.699 -0.967 1.00 0.00 H new ATOM 231 N PHE A 15 0.137 -4.932 -4.529 1.00 0.00 N ATOM 232 CA PHE A 15 0.231 -5.014 -5.969 1.00 0.00 C ATOM 233 C PHE A 15 0.683 -3.694 -6.537 1.00 0.00 C ATOM 234 O PHE A 15 1.348 -3.656 -7.573 1.00 0.00 O ATOM 235 CB PHE A 15 -1.114 -5.383 -6.644 1.00 0.00 C ATOM 236 CG PHE A 15 -1.602 -6.733 -6.182 1.00 0.00 C ATOM 237 CD1 PHE A 15 -0.795 -7.882 -6.297 1.00 0.00 C ATOM 238 CD2 PHE A 15 -2.893 -6.868 -5.645 1.00 0.00 C ATOM 239 CE1 PHE A 15 -1.268 -9.131 -5.877 1.00 0.00 C ATOM 240 CE2 PHE A 15 -3.372 -8.116 -5.233 1.00 0.00 C ATOM 241 CZ PHE A 15 -2.558 -9.250 -5.345 1.00 0.00 C ATOM 0 H PHE A 15 -0.828 -4.838 -4.213 1.00 0.00 H new ATOM 0 HA PHE A 15 0.951 -5.805 -6.178 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.861 -4.624 -6.412 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.991 -5.389 -7.727 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.198 -7.799 -6.713 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.524 -5.997 -5.549 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.637 -10.004 -5.963 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.369 -8.205 -4.829 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.924 -10.213 -5.022 1.00 0.00 H new ATOM 251 N ASN A 16 0.346 -2.580 -5.843 1.00 0.00 N ATOM 252 CA ASN A 16 0.742 -1.241 -6.209 1.00 0.00 C ATOM 253 C ASN A 16 2.208 -1.055 -5.892 1.00 0.00 C ATOM 254 O ASN A 16 2.937 -0.465 -6.687 1.00 0.00 O ATOM 255 CB ASN A 16 -0.112 -0.171 -5.470 1.00 0.00 C ATOM 256 CG ASN A 16 0.152 1.254 -5.984 1.00 0.00 C ATOM 257 OD1 ASN A 16 0.660 2.102 -5.242 1.00 0.00 O ATOM 258 ND2 ASN A 16 -0.205 1.502 -7.280 1.00 0.00 N ATOM 0 H ASN A 16 -0.222 -2.612 -4.997 1.00 0.00 H new ATOM 0 HA ASN A 16 0.575 -1.108 -7.278 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.169 -0.407 -5.592 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.103 -0.214 -4.402 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.055 2.427 -7.682 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.621 0.762 -7.845 1.00 0.00 H new ATOM 265 N HIS A 17 2.672 -1.576 -4.725 1.00 0.00 N ATOM 266 CA HIS A 17 4.028 -1.528 -4.280 1.00 0.00 C ATOM 267 C HIS A 17 4.895 -2.383 -5.162 1.00 0.00 C ATOM 268 O HIS A 17 4.580 -3.545 -5.414 1.00 0.00 O ATOM 269 CB HIS A 17 4.231 -1.984 -2.813 1.00 0.00 C ATOM 270 CG HIS A 17 3.394 -1.231 -1.815 1.00 0.00 C ATOM 271 ND1 HIS A 17 3.201 0.135 -1.819 1.00 0.00 N ATOM 272 CD2 HIS A 17 2.704 -1.697 -0.737 1.00 0.00 C ATOM 273 CE1 HIS A 17 2.404 0.421 -0.759 1.00 0.00 C ATOM 274 NE2 HIS A 17 2.078 -0.658 -0.072 1.00 0.00 N ATOM 0 H HIS A 17 2.059 -2.054 -4.065 1.00 0.00 H new ATOM 0 HA HIS A 17 4.312 -0.477 -4.337 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.998 -3.046 -2.738 1.00 0.00 H new ATOM 0 HB3 HIS A 17 5.282 -1.869 -2.550 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.653 -2.735 -0.442 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.074 1.418 -0.506 1.00 0.00 H new ATOM 0 HE2 HIS A 17 1.495 -0.713 0.763 1.00 0.00 H new