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 Set 1.1: A 13 LYS NZ :NH3+ -108:sc= 0.414 (180deg=0) USER MOD Set 1.2: A 17 HIS : no HE2:sc= 0.162 K(o=0.58,f=-2.3) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 HIS : no HD1:sc= -0.0666 X(o=-0.067,f=0) USER MOD Single : A 11 GLN : amide:sc= -0.539 K(o=-0.54,f=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.0011) USER MOD ----------------------------------------------------------------- ATOM 83 N ASN A 6 -10.637 -4.691 6.309 1.00 0.00 N ATOM 84 CA ASN A 6 -9.533 -3.891 6.781 1.00 0.00 C ATOM 85 C ASN A 6 -8.270 -4.394 6.133 1.00 0.00 C ATOM 86 O ASN A 6 -7.430 -3.604 5.706 1.00 0.00 O ATOM 87 CB ASN A 6 -9.404 -3.960 8.328 1.00 0.00 C ATOM 88 CG ASN A 6 -8.353 -2.975 8.868 1.00 0.00 C ATOM 89 OD1 ASN A 6 -7.318 -3.393 9.402 1.00 0.00 O ATOM 90 ND2 ASN A 6 -8.640 -1.647 8.717 1.00 0.00 N ATOM 0 HA ASN A 6 -9.708 -2.849 6.515 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -10.371 -3.742 8.782 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -9.135 -4.974 8.624 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -7.984 -0.942 9.053 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -9.510 -1.361 8.268 1.00 0.00 H new ATOM 97 N PHE A 7 -8.138 -5.739 6.024 1.00 0.00 N ATOM 98 CA PHE A 7 -7.020 -6.404 5.398 1.00 0.00 C ATOM 99 C PHE A 7 -7.162 -6.342 3.891 1.00 0.00 C ATOM 100 O PHE A 7 -6.198 -6.580 3.168 1.00 0.00 O ATOM 101 CB PHE A 7 -6.913 -7.884 5.866 1.00 0.00 C ATOM 102 CG PHE A 7 -5.624 -8.536 5.419 1.00 0.00 C ATOM 103 CD1 PHE A 7 -4.382 -8.038 5.850 1.00 0.00 C ATOM 104 CD2 PHE A 7 -5.646 -9.626 4.530 1.00 0.00 C ATOM 105 CE1 PHE A 7 -3.187 -8.602 5.387 1.00 0.00 C ATOM 106 CE2 PHE A 7 -4.452 -10.193 4.067 1.00 0.00 C ATOM 107 CZ PHE A 7 -3.223 -9.679 4.493 1.00 0.00 C ATOM 0 H PHE A 7 -8.837 -6.388 6.386 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.106 -5.890 5.696 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.980 -7.925 6.953 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.758 -8.449 5.473 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.349 -7.212 6.545 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.592 -10.029 4.201 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.238 -8.207 5.719 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.480 -11.027 3.381 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.302 -10.113 4.132 1.00 0.00 H new ATOM 117 N GLY A 8 -8.367 -5.976 3.385 1.00 0.00 N ATOM 118 CA GLY A 8 -8.637 -5.809 1.977 1.00 0.00 C ATOM 119 C GLY A 8 -8.142 -4.489 1.454 1.00 0.00 C ATOM 120 O GLY A 8 -8.292 -4.198 0.271 1.00 0.00 O ATOM 0 H GLY A 8 -9.178 -5.791 3.975 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.165 -6.618 1.420 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.710 -5.887 1.803 1.00 0.00 H new ATOM 124 N HIS A 9 -7.525 -3.660 2.329 1.00 0.00 N ATOM 125 CA HIS A 9 -6.861 -2.437 1.953 1.00 0.00 C ATOM 126 C HIS A 9 -5.395 -2.737 1.817 1.00 0.00 C ATOM 127 O HIS A 9 -4.709 -2.185 0.958 1.00 0.00 O ATOM 128 CB HIS A 9 -7.013 -1.329 3.022 1.00 0.00 C ATOM 129 CG HIS A 9 -8.441 -1.051 3.402 1.00 0.00 C ATOM 130 ND1 HIS A 9 -9.472 -0.858 2.507 1.00 0.00 N ATOM 131 CD2 HIS A 9 -8.995 -0.915 4.637 1.00 0.00 C ATOM 132 CE1 HIS A 9 -10.588 -0.625 3.242 1.00 0.00 C ATOM 133 NE2 HIS A 9 -10.348 -0.649 4.539 1.00 0.00 N ATOM 0 H HIS A 9 -7.487 -3.847 3.331 1.00 0.00 H new ATOM 0 HA HIS A 9 -7.310 -2.080 1.026 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -6.458 -1.618 3.914 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.560 -0.411 2.648 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -8.452 -1.003 5.567 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -11.562 -0.441 2.814 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -11.012 -0.504 5.299 1.00 0.00 H new ATOM 141 N ILE A 10 -4.898 -3.632 2.702 1.00 0.00 N ATOM 142 CA ILE A 10 -3.503 -3.932 2.914 1.00 0.00 C ATOM 143 C ILE A 10 -2.952 -4.749 1.782 1.00 0.00 C ATOM 144 O ILE A 10 -1.893 -4.440 1.243 1.00 0.00 O ATOM 145 CB ILE A 10 -3.270 -4.613 4.251 1.00 0.00 C ATOM 146 CG1 ILE A 10 -3.853 -3.671 5.334 1.00 0.00 C ATOM 147 CG2 ILE A 10 -1.761 -4.910 4.447 1.00 0.00 C ATOM 148 CD1 ILE A 10 -3.387 -3.975 6.751 1.00 0.00 C ATOM 0 H ILE A 10 -5.508 -4.181 3.308 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.964 -2.985 2.939 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.767 -5.581 4.313 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.582 -2.644 5.088 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.941 -3.730 5.302 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.608 -5.398 5.410 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.412 -5.565 3.649 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.200 -3.976 4.421 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.843 -3.268 7.444 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.681 -4.989 7.021 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.302 -3.886 6.804 1.00 0.00 H new ATOM 160 N GLN A 11 -3.680 -5.821 1.411 1.00 0.00 N ATOM 161 CA GLN A 11 -3.230 -6.828 0.476 1.00 0.00 C ATOM 162 C GLN A 11 -3.286 -6.351 -0.953 1.00 0.00 C ATOM 163 O GLN A 11 -2.565 -6.869 -1.803 1.00 0.00 O ATOM 164 CB GLN A 11 -4.031 -8.149 0.608 1.00 0.00 C ATOM 165 CG GLN A 11 -5.512 -8.061 0.192 1.00 0.00 C ATOM 166 CD GLN A 11 -6.216 -9.378 0.542 1.00 0.00 C ATOM 167 OE1 GLN A 11 -5.829 -10.445 0.050 1.00 0.00 O ATOM 168 NE2 GLN A 11 -7.271 -9.290 1.408 1.00 0.00 N ATOM 0 H GLN A 11 -4.617 -5.999 1.771 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.189 -7.022 0.736 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.544 -8.913 0.001 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.980 -8.484 1.644 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.996 -7.229 0.703 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.590 -7.867 -0.878 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -7.548 -8.383 1.784 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -7.781 -10.131 1.678 1.00 0.00 H new ATOM 177 N VAL A 12 -4.138 -5.340 -1.242 1.00 0.00 N ATOM 178 CA VAL A 12 -4.386 -4.814 -2.567 1.00 0.00 C ATOM 179 C VAL A 12 -3.291 -3.846 -2.942 1.00 0.00 C ATOM 180 O VAL A 12 -2.998 -3.635 -4.118 1.00 0.00 O ATOM 181 CB VAL A 12 -5.757 -4.142 -2.628 1.00 0.00 C ATOM 182 CG1 VAL A 12 -6.014 -3.454 -3.987 1.00 0.00 C ATOM 183 CG2 VAL A 12 -6.824 -5.224 -2.357 1.00 0.00 C ATOM 0 H VAL A 12 -4.681 -4.865 -0.521 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.386 -5.635 -3.284 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.802 -3.354 -1.876 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -7.001 -2.992 -3.980 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.256 -2.689 -4.157 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.966 -4.195 -4.785 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.816 -4.774 -2.394 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.751 -6.005 -3.114 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.659 -5.659 -1.371 1.00 0.00 H new ATOM 193 N LYS A 13 -2.647 -3.240 -1.929 1.00 0.00 N ATOM 194 CA LYS A 13 -1.706 -2.172 -2.055 1.00 0.00 C ATOM 195 C LYS A 13 -0.324 -2.688 -2.340 1.00 0.00 C ATOM 196 O LYS A 13 0.526 -1.998 -2.897 1.00 0.00 O ATOM 197 CB LYS A 13 -1.771 -1.459 -0.693 1.00 0.00 C ATOM 198 CG LYS A 13 -0.644 -0.493 -0.360 1.00 0.00 C ATOM 199 CD LYS A 13 -0.560 0.690 -1.332 1.00 0.00 C ATOM 200 CE LYS A 13 0.167 1.925 -0.780 1.00 0.00 C ATOM 201 NZ LYS A 13 1.569 1.622 -0.421 1.00 0.00 N ATOM 0 H LYS A 13 -2.794 -3.515 -0.958 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.938 -1.506 -2.886 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -2.712 -0.911 -0.643 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.804 -2.221 0.086 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.785 -0.115 0.652 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.303 -1.032 -0.370 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.052 0.362 -2.239 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.571 0.979 -1.619 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.146 2.722 -1.524 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.361 2.295 0.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.668 1.611 0.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.832 0.691 -0.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.195 2.350 -0.821 1.00 0.00 H new ATOM 215 N VAL A 14 -0.107 -3.967 -2.016 1.00 0.00 N ATOM 216 CA VAL A 14 1.036 -4.770 -2.392 1.00 0.00 C ATOM 217 C VAL A 14 1.116 -4.861 -3.888 1.00 0.00 C ATOM 218 O VAL A 14 2.186 -4.838 -4.489 1.00 0.00 O ATOM 219 CB VAL A 14 0.882 -6.194 -1.871 1.00 0.00 C ATOM 220 CG1 VAL A 14 2.099 -7.056 -2.245 1.00 0.00 C ATOM 221 CG2 VAL A 14 0.632 -6.135 -0.357 1.00 0.00 C ATOM 0 H VAL A 14 -0.773 -4.491 -1.449 1.00 0.00 H new ATOM 0 HA VAL A 14 1.927 -4.302 -1.972 1.00 0.00 H new ATOM 0 HB VAL A 14 0.026 -6.678 -2.341 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.961 -8.066 -1.860 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.200 -7.091 -3.330 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.000 -6.622 -1.811 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.519 -7.147 0.033 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.476 -5.649 0.133 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.277 -5.567 -0.160 1.00 0.00 H new ATOM 231 N PHE A 15 -0.075 -4.956 -4.499 1.00 0.00 N ATOM 232 CA PHE A 15 -0.246 -5.139 -5.922 1.00 0.00 C ATOM 233 C PHE A 15 -0.243 -3.805 -6.622 1.00 0.00 C ATOM 234 O PHE A 15 -0.107 -3.746 -7.843 1.00 0.00 O ATOM 235 CB PHE A 15 -1.555 -5.888 -6.264 1.00 0.00 C ATOM 236 CG PHE A 15 -1.490 -7.303 -5.749 1.00 0.00 C ATOM 237 CD1 PHE A 15 -0.507 -8.195 -6.216 1.00 0.00 C ATOM 238 CD2 PHE A 15 -2.411 -7.755 -4.790 1.00 0.00 C ATOM 239 CE1 PHE A 15 -0.436 -9.503 -5.720 1.00 0.00 C ATOM 240 CE2 PHE A 15 -2.345 -9.061 -4.293 1.00 0.00 C ATOM 241 CZ PHE A 15 -1.354 -9.936 -4.756 1.00 0.00 C ATOM 0 H PHE A 15 -0.959 -4.905 -3.992 1.00 0.00 H new ATOM 0 HA PHE A 15 0.590 -5.747 -6.267 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.406 -5.370 -5.822 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.710 -5.892 -7.343 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.200 -7.868 -6.964 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.180 -7.086 -4.432 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.327 -10.177 -6.081 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.058 -9.394 -3.553 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.298 -10.943 -4.370 1.00 0.00 H new ATOM 251 N ASN A 16 -0.348 -2.697 -5.849 1.00 0.00 N ATOM 252 CA ASN A 16 -0.222 -1.346 -6.340 1.00 0.00 C ATOM 253 C ASN A 16 1.250 -1.018 -6.477 1.00 0.00 C ATOM 254 O ASN A 16 1.621 -0.222 -7.338 1.00 0.00 O ATOM 255 CB ASN A 16 -0.922 -0.327 -5.399 1.00 0.00 C ATOM 256 CG ASN A 16 -1.019 1.072 -6.030 1.00 0.00 C ATOM 257 OD1 ASN A 16 -1.680 1.250 -7.060 1.00 0.00 O ATOM 258 ND2 ASN A 16 -0.343 2.070 -5.386 1.00 0.00 N ATOM 0 H ASN A 16 -0.527 -2.743 -4.846 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.714 -1.274 -7.310 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.923 -0.685 -5.158 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.371 -0.263 -4.461 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.368 3.022 -5.752 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.186 1.863 -4.539 1.00 0.00 H new ATOM 265 N HIS A 17 2.128 -1.650 -5.644 1.00 0.00 N ATOM 266 CA HIS A 17 3.556 -1.494 -5.668 1.00 0.00 C ATOM 267 C HIS A 17 4.167 -1.910 -6.985 1.00 0.00 C ATOM 268 O HIS A 17 3.545 -2.603 -7.791 1.00 0.00 O ATOM 269 CB HIS A 17 4.296 -2.297 -4.566 1.00 0.00 C ATOM 270 CG HIS A 17 3.880 -1.982 -3.158 1.00 0.00 C ATOM 271 ND1 HIS A 17 4.166 -2.806 -2.091 1.00 0.00 N ATOM 272 CD2 HIS A 17 3.266 -0.890 -2.628 1.00 0.00 C ATOM 273 CE1 HIS A 17 3.702 -2.184 -0.979 1.00 0.00 C ATOM 274 NE2 HIS A 17 3.151 -1.019 -1.254 1.00 0.00 N ATOM 0 H HIS A 17 1.816 -2.300 -4.922 1.00 0.00 H new ATOM 0 HA HIS A 17 3.689 -0.426 -5.496 1.00 0.00 H new ATOM 0 HB2 HIS A 17 4.138 -3.360 -4.745 1.00 0.00 H new ATOM 0 HB3 HIS A 17 5.366 -2.113 -4.662 1.00 0.00 H new ATOM 0 HD1 HIS A 17 4.636 -3.710 -2.130 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.917 -0.042 -3.198 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.776 -2.596 0.017 1.00 0.00 H new