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=-4.9e-05) USER MOD Single : A 9 HIS : no HD1:sc= -0.024 X(o=-0.024,f=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0.012) 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= -0.129 X(o=-0.13,f=-0.00049) USER MOD ----------------------------------------------------------------- ATOM 83 N ASN A 6 -10.706 -3.801 5.982 1.00 0.00 N ATOM 84 CA ASN A 6 -9.521 -3.276 6.621 1.00 0.00 C ATOM 85 C ASN A 6 -8.308 -4.040 6.176 1.00 0.00 C ATOM 86 O ASN A 6 -7.305 -3.444 5.792 1.00 0.00 O ATOM 87 CB ASN A 6 -9.593 -3.358 8.165 1.00 0.00 C ATOM 88 CG ASN A 6 -10.777 -2.518 8.664 1.00 0.00 C ATOM 89 OD1 ASN A 6 -10.789 -1.293 8.495 1.00 0.00 O ATOM 90 ND2 ASN A 6 -11.787 -3.201 9.285 1.00 0.00 N ATOM 0 HA ASN A 6 -9.455 -2.228 6.328 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -9.710 -4.395 8.480 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -8.664 -2.994 8.604 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -12.602 -2.698 9.636 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -11.725 -4.213 9.397 1.00 0.00 H new ATOM 97 N PHE A 7 -8.401 -5.389 6.196 1.00 0.00 N ATOM 98 CA PHE A 7 -7.349 -6.291 5.780 1.00 0.00 C ATOM 99 C PHE A 7 -7.329 -6.396 4.280 1.00 0.00 C ATOM 100 O PHE A 7 -6.320 -6.799 3.702 1.00 0.00 O ATOM 101 CB PHE A 7 -7.547 -7.717 6.347 1.00 0.00 C ATOM 102 CG PHE A 7 -7.544 -7.663 7.850 1.00 0.00 C ATOM 103 CD1 PHE A 7 -6.337 -7.483 8.550 1.00 0.00 C ATOM 104 CD2 PHE A 7 -8.744 -7.764 8.577 1.00 0.00 C ATOM 105 CE1 PHE A 7 -6.329 -7.406 9.948 1.00 0.00 C ATOM 106 CE2 PHE A 7 -8.738 -7.685 9.976 1.00 0.00 C ATOM 107 CZ PHE A 7 -7.530 -7.506 10.660 1.00 0.00 C ATOM 0 H PHE A 7 -9.240 -5.875 6.514 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.414 -5.882 6.162 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -8.488 -8.135 5.989 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.752 -8.374 5.994 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.408 -7.404 8.004 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -9.678 -7.904 8.053 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -5.397 -7.270 10.476 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -9.664 -7.762 10.526 1.00 0.00 H new ATOM 0 HZ PHE A 7 -7.525 -7.445 11.738 1.00 0.00 H new ATOM 117 N GLY A 8 -8.444 -5.993 3.620 1.00 0.00 N ATOM 118 CA GLY A 8 -8.577 -5.971 2.185 1.00 0.00 C ATOM 119 C GLY A 8 -8.125 -4.657 1.617 1.00 0.00 C ATOM 120 O GLY A 8 -8.606 -4.239 0.566 1.00 0.00 O ATOM 0 H GLY A 8 -9.282 -5.671 4.105 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.989 -6.779 1.750 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.617 -6.150 1.911 1.00 0.00 H new ATOM 124 N HIS A 9 -7.171 -3.982 2.302 1.00 0.00 N ATOM 125 CA HIS A 9 -6.493 -2.805 1.819 1.00 0.00 C ATOM 126 C HIS A 9 -5.041 -3.143 1.643 1.00 0.00 C ATOM 127 O HIS A 9 -4.385 -2.602 0.758 1.00 0.00 O ATOM 128 CB HIS A 9 -6.591 -1.615 2.801 1.00 0.00 C ATOM 129 CG HIS A 9 -7.987 -1.072 2.926 1.00 0.00 C ATOM 130 ND1 HIS A 9 -8.492 -0.496 4.073 1.00 0.00 N ATOM 131 CD2 HIS A 9 -8.961 -0.934 1.984 1.00 0.00 C ATOM 132 CE1 HIS A 9 -9.739 -0.053 3.770 1.00 0.00 C ATOM 133 NE2 HIS A 9 -10.066 -0.294 2.515 1.00 0.00 N ATOM 0 H HIS A 9 -6.859 -4.268 3.230 1.00 0.00 H new ATOM 0 HA HIS A 9 -6.968 -2.507 0.884 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -6.241 -1.932 3.783 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.926 -0.819 2.467 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -8.881 -1.277 0.963 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -10.390 0.441 4.477 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -10.939 -0.060 2.042 1.00 0.00 H new ATOM 141 N ILE A 10 -4.506 -4.047 2.497 1.00 0.00 N ATOM 142 CA ILE A 10 -3.101 -4.390 2.577 1.00 0.00 C ATOM 143 C ILE A 10 -2.772 -5.369 1.481 1.00 0.00 C ATOM 144 O ILE A 10 -1.712 -5.299 0.859 1.00 0.00 O ATOM 145 CB ILE A 10 -2.714 -4.965 3.946 1.00 0.00 C ATOM 146 CG1 ILE A 10 -2.785 -3.875 5.045 1.00 0.00 C ATOM 147 CG2 ILE A 10 -1.283 -5.557 3.921 1.00 0.00 C ATOM 148 CD1 ILE A 10 -4.159 -3.669 5.683 1.00 0.00 C ATOM 0 H ILE A 10 -5.077 -4.565 3.165 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.522 -3.476 2.450 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.427 -5.758 4.173 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.074 -4.130 5.831 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.459 -2.928 4.614 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.037 -5.957 4.905 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.233 -6.356 3.182 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.570 -4.775 3.659 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.096 -2.885 6.438 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.876 -3.378 4.916 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.486 -4.598 6.151 1.00 0.00 H new ATOM 160 N GLN A 11 -3.706 -6.297 1.203 1.00 0.00 N ATOM 161 CA GLN A 11 -3.553 -7.297 0.169 1.00 0.00 C ATOM 162 C GLN A 11 -3.934 -6.749 -1.189 1.00 0.00 C ATOM 163 O GLN A 11 -4.062 -7.508 -2.147 1.00 0.00 O ATOM 164 CB GLN A 11 -4.393 -8.564 0.464 1.00 0.00 C ATOM 165 CG GLN A 11 -5.910 -8.311 0.512 1.00 0.00 C ATOM 166 CD GLN A 11 -6.646 -9.565 1.000 1.00 0.00 C ATOM 167 OE1 GLN A 11 -7.187 -9.582 2.112 1.00 0.00 O ATOM 168 NE2 GLN A 11 -6.663 -10.625 0.136 1.00 0.00 N ATOM 0 H GLN A 11 -4.592 -6.361 1.704 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.498 -7.573 0.160 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.184 -9.312 -0.300 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.075 -8.985 1.418 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.125 -7.474 1.176 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.270 -8.032 -0.478 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.199 -10.553 -0.769 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -7.140 -11.488 0.397 1.00 0.00 H new ATOM 177 N VAL A 12 -4.115 -5.409 -1.297 1.00 0.00 N ATOM 178 CA VAL A 12 -4.447 -4.709 -2.514 1.00 0.00 C ATOM 179 C VAL A 12 -3.321 -3.753 -2.815 1.00 0.00 C ATOM 180 O VAL A 12 -3.011 -3.494 -3.976 1.00 0.00 O ATOM 181 CB VAL A 12 -5.771 -3.958 -2.395 1.00 0.00 C ATOM 182 CG1 VAL A 12 -6.102 -3.195 -3.696 1.00 0.00 C ATOM 183 CG2 VAL A 12 -6.879 -4.983 -2.069 1.00 0.00 C ATOM 0 H VAL A 12 -4.025 -4.784 -0.496 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.570 -5.428 -3.324 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.698 -3.216 -1.600 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -7.050 -2.671 -3.579 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.312 -2.474 -3.906 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.177 -3.901 -4.523 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.836 -4.468 -1.979 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.938 -5.722 -2.868 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.647 -5.483 -1.129 1.00 0.00 H new ATOM 193 N LYS A 13 -2.677 -3.197 -1.762 1.00 0.00 N ATOM 194 CA LYS A 13 -1.712 -2.123 -1.875 1.00 0.00 C ATOM 195 C LYS A 13 -0.365 -2.578 -2.261 1.00 0.00 C ATOM 196 O LYS A 13 0.446 -1.822 -2.790 1.00 0.00 O ATOM 197 CB LYS A 13 -1.629 -1.268 -0.594 1.00 0.00 C ATOM 198 CG LYS A 13 -0.973 -1.901 0.640 1.00 0.00 C ATOM 199 CD LYS A 13 0.521 -1.578 0.726 1.00 0.00 C ATOM 200 CE LYS A 13 1.273 -2.412 1.767 1.00 0.00 C ATOM 201 NZ LYS A 13 2.719 -2.091 1.753 1.00 0.00 N ATOM 0 H LYS A 13 -2.830 -3.501 -0.800 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.091 -1.501 -2.686 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.083 -0.355 -0.834 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.642 -0.972 -0.321 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.473 -1.543 1.540 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.109 -2.982 0.608 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.975 -1.739 -0.252 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.642 -0.521 0.964 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.863 -2.220 2.759 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.129 -3.473 1.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.210 -2.668 2.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.111 -2.297 0.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.853 -1.083 1.971 1.00 0.00 H new ATOM 215 N VAL A 14 -0.123 -3.860 -2.008 1.00 0.00 N ATOM 216 CA VAL A 14 1.067 -4.565 -2.374 1.00 0.00 C ATOM 217 C VAL A 14 1.184 -4.672 -3.867 1.00 0.00 C ATOM 218 O VAL A 14 2.265 -4.619 -4.453 1.00 0.00 O ATOM 219 CB VAL A 14 0.997 -5.945 -1.741 1.00 0.00 C ATOM 220 CG1 VAL A 14 -0.226 -6.798 -2.162 1.00 0.00 C ATOM 221 CG2 VAL A 14 2.314 -6.687 -1.981 1.00 0.00 C ATOM 0 H VAL A 14 -0.794 -4.451 -1.517 1.00 0.00 H new ATOM 0 HA VAL A 14 1.948 -4.029 -2.019 1.00 0.00 H new ATOM 0 HB VAL A 14 0.849 -5.784 -0.673 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.187 -7.764 -1.658 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.144 -6.280 -1.883 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.209 -6.951 -3.241 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.262 -7.676 -1.526 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.484 -6.789 -3.053 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.135 -6.125 -1.535 1.00 0.00 H new ATOM 231 N PHE A 15 -0.003 -4.787 -4.473 1.00 0.00 N ATOM 232 CA PHE A 15 -0.214 -4.937 -5.900 1.00 0.00 C ATOM 233 C PHE A 15 -0.152 -3.597 -6.573 1.00 0.00 C ATOM 234 O PHE A 15 0.179 -3.515 -7.756 1.00 0.00 O ATOM 235 CB PHE A 15 -1.563 -5.594 -6.287 1.00 0.00 C ATOM 236 CG PHE A 15 -1.544 -7.059 -5.950 1.00 0.00 C ATOM 237 CD1 PHE A 15 -0.744 -7.946 -6.691 1.00 0.00 C ATOM 238 CD2 PHE A 15 -2.336 -7.567 -4.909 1.00 0.00 C ATOM 239 CE1 PHE A 15 -0.729 -9.313 -6.390 1.00 0.00 C ATOM 240 CE2 PHE A 15 -2.315 -8.933 -4.597 1.00 0.00 C ATOM 241 CZ PHE A 15 -1.508 -9.806 -5.338 1.00 0.00 C ATOM 0 H PHE A 15 -0.878 -4.776 -3.949 1.00 0.00 H new ATOM 0 HA PHE A 15 0.582 -5.603 -6.233 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.380 -5.103 -5.758 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.748 -5.461 -7.353 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.135 -7.569 -7.500 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.968 -6.899 -4.343 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.116 -9.987 -6.970 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.920 -9.312 -3.787 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.487 -10.859 -5.097 1.00 0.00 H new ATOM 251 N ASN A 16 -0.441 -2.509 -5.820 1.00 0.00 N ATOM 252 CA ASN A 16 -0.338 -1.149 -6.294 1.00 0.00 C ATOM 253 C ASN A 16 1.128 -0.806 -6.424 1.00 0.00 C ATOM 254 O ASN A 16 1.550 -0.272 -7.448 1.00 0.00 O ATOM 255 CB ASN A 16 -1.054 -0.150 -5.342 1.00 0.00 C ATOM 256 CG ASN A 16 -1.115 1.271 -5.926 1.00 0.00 C ATOM 257 OD1 ASN A 16 -0.474 2.190 -5.403 1.00 0.00 O ATOM 258 ND2 ASN A 16 -1.907 1.435 -7.028 1.00 0.00 N ATOM 0 H ASN A 16 -0.756 -2.576 -4.852 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.834 -1.067 -7.261 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.066 -0.503 -5.144 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.532 -0.125 -4.386 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.992 2.354 -7.463 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.413 0.639 -7.416 1.00 0.00 H new ATOM 265 N HIS A 17 1.939 -1.135 -5.385 1.00 0.00 N ATOM 266 CA HIS A 17 3.340 -0.886 -5.340 1.00 0.00 C ATOM 267 C HIS A 17 4.106 -1.794 -6.260 1.00 0.00 C ATOM 268 O HIS A 17 3.621 -2.848 -6.670 1.00 0.00 O ATOM 269 CB HIS A 17 3.948 -1.031 -3.928 1.00 0.00 C ATOM 270 CG HIS A 17 3.329 -0.117 -2.911 1.00 0.00 C ATOM 271 ND1 HIS A 17 3.102 1.230 -3.100 1.00 0.00 N ATOM 272 CD2 HIS A 17 2.935 -0.383 -1.638 1.00 0.00 C ATOM 273 CE1 HIS A 17 2.579 1.703 -1.941 1.00 0.00 C ATOM 274 NE2 HIS A 17 2.460 0.762 -1.025 1.00 0.00 N ATOM 0 H HIS A 17 1.590 -1.595 -4.544 1.00 0.00 H new ATOM 0 HA HIS A 17 3.436 0.151 -5.661 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.832 -2.063 -3.596 1.00 0.00 H new ATOM 0 HB3 HIS A 17 5.018 -0.831 -3.980 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.986 -1.355 -1.170 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.293 2.733 -1.786 1.00 0.00 H new ATOM 0 HE2 HIS A 17 2.098 0.857 -0.076 1.00 0.00 H new