USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 122 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -104:sc= 1.25 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc=-0.00335 X(o=-0.0034,f=-0.2) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 54 N LYS A 4 1.641 -7.183 0.839 1.00 73.31 N ATOM 55 CA LYS A 4 1.399 -7.753 2.159 1.00 14.32 C ATOM 56 C LYS A 4 0.542 -9.011 2.060 1.00 13.34 C ATOM 57 O LYS A 4 -0.288 -9.279 2.930 1.00 12.13 O ATOM 58 CB LYS A 4 0.713 -6.725 3.062 1.00 34.24 C ATOM 59 CG LYS A 4 -0.053 -5.659 2.298 1.00 3.33 C ATOM 60 CD LYS A 4 -1.186 -5.082 3.130 1.00 1.32 C ATOM 61 CE LYS A 4 -0.664 -4.398 4.385 1.00 51.13 C ATOM 62 NZ LYS A 4 -1.645 -3.421 4.933 1.00 54.02 N ATOM 0 HA LYS A 4 2.362 -8.024 2.593 1.00 14.32 H new ATOM 0 HB2 LYS A 4 0.027 -7.243 3.732 1.00 34.24 H new ATOM 0 HB3 LYS A 4 1.465 -6.243 3.686 1.00 34.24 H new ATOM 0 HG2 LYS A 4 0.628 -4.860 2.005 1.00 3.33 H new ATOM 0 HG3 LYS A 4 -0.456 -6.087 1.380 1.00 3.33 H new ATOM 0 HD2 LYS A 4 -1.750 -4.366 2.532 1.00 1.32 H new ATOM 0 HD3 LYS A 4 -1.876 -5.878 3.409 1.00 1.32 H new ATOM 0 HE2 LYS A 4 -0.439 -5.150 5.141 1.00 51.13 H new ATOM 0 HE3 LYS A 4 0.271 -3.885 4.157 1.00 51.13 H new ATOM 0 HZ1 LYS A 4 -1.252 -2.977 5.787 1.00 54.02 H new ATOM 0 HZ2 LYS A 4 -1.841 -2.689 4.221 1.00 54.02 H new ATOM 0 HZ3 LYS A 4 -2.528 -3.914 5.174 1.00 54.02 H new ATOM 76 N LEU A 5 0.748 -9.780 0.997 1.00 4.32 N ATOM 77 CA LEU A 5 -0.004 -11.011 0.786 1.00 74.34 C ATOM 78 C LEU A 5 -0.099 -11.820 2.076 1.00 53.25 C ATOM 79 O LEU A 5 -1.118 -12.454 2.349 1.00 33.42 O ATOM 80 CB LEU A 5 0.653 -11.852 -0.310 1.00 22.52 C ATOM 81 CG LEU A 5 1.925 -12.600 0.091 1.00 65.11 C ATOM 82 CD1 LEU A 5 1.594 -14.014 0.542 1.00 30.10 C ATOM 83 CD2 LEU A 5 2.916 -12.625 -1.065 1.00 35.35 C ATOM 0 H LEU A 5 1.430 -9.572 0.267 1.00 4.32 H new ATOM 0 HA LEU A 5 -1.013 -10.742 0.473 1.00 74.34 H new ATOM 0 HB2 LEU A 5 -0.075 -12.580 -0.668 1.00 22.52 H new ATOM 0 HB3 LEU A 5 0.889 -11.198 -1.150 1.00 22.52 H new ATOM 0 HG LEU A 5 2.385 -12.073 0.927 1.00 65.11 H new ATOM 0 HD11 LEU A 5 2.512 -14.530 0.823 1.00 30.10 H new ATOM 0 HD12 LEU A 5 0.922 -13.975 1.400 1.00 30.10 H new ATOM 0 HD13 LEU A 5 1.110 -14.552 -0.273 1.00 30.10 H new ATOM 0 HD21 LEU A 5 3.815 -13.161 -0.762 1.00 35.35 H new ATOM 0 HD22 LEU A 5 2.465 -13.128 -1.920 1.00 35.35 H new ATOM 0 HD23 LEU A 5 3.178 -11.604 -1.341 1.00 35.35 H new ATOM 95 N PHE A 6 0.969 -11.791 2.866 1.00 54.21 N ATOM 96 CA PHE A 6 1.005 -12.520 4.128 1.00 4.02 C ATOM 97 C PHE A 6 1.288 -11.576 5.293 1.00 30.25 C ATOM 98 O PHE A 6 1.174 -11.959 6.458 1.00 51.45 O ATOM 99 CB PHE A 6 2.070 -13.618 4.077 1.00 41.34 C ATOM 100 CG PHE A 6 1.696 -14.853 4.845 1.00 55.22 C ATOM 101 CD1 PHE A 6 2.310 -15.147 6.051 1.00 34.14 C ATOM 102 CD2 PHE A 6 0.730 -15.720 4.360 1.00 54.21 C ATOM 103 CE1 PHE A 6 1.967 -16.283 6.761 1.00 11.41 C ATOM 104 CE2 PHE A 6 0.382 -16.856 5.065 1.00 25.53 C ATOM 105 CZ PHE A 6 1.003 -17.139 6.267 1.00 52.13 C ATOM 0 H PHE A 6 1.821 -11.271 2.655 1.00 54.21 H new ATOM 0 HA PHE A 6 0.028 -12.978 4.283 1.00 4.02 H new ATOM 0 HB2 PHE A 6 2.252 -13.888 3.037 1.00 41.34 H new ATOM 0 HB3 PHE A 6 3.006 -13.224 4.473 1.00 41.34 H new ATOM 0 HD1 PHE A 6 3.065 -14.481 6.442 1.00 34.14 H new ATOM 0 HD2 PHE A 6 0.244 -15.505 3.420 1.00 54.21 H new ATOM 0 HE1 PHE A 6 2.453 -16.500 7.701 1.00 11.41 H new ATOM 0 HE2 PHE A 6 -0.374 -17.522 4.677 1.00 25.53 H new ATOM 0 HZ PHE A 6 0.735 -18.028 6.819 1.00 52.13 H new ATOM 115 N ALA A 7 1.658 -10.341 4.971 1.00 71.25 N ATOM 116 CA ALA A 7 1.956 -9.342 5.989 1.00 15.01 C ATOM 117 C ALA A 7 0.684 -8.878 6.691 1.00 32.12 C ATOM 118 O ALA A 7 0.715 -8.482 7.857 1.00 54.25 O ATOM 119 CB ALA A 7 2.681 -8.157 5.370 1.00 51.35 C ATOM 0 H ALA A 7 1.759 -10.008 4.012 1.00 71.25 H new ATOM 0 HA ALA A 7 2.605 -9.802 6.734 1.00 15.01 H new ATOM 0 HB1 ALA A 7 2.897 -7.419 6.142 1.00 51.35 H new ATOM 0 HB2 ALA A 7 3.614 -8.496 4.921 1.00 51.35 H new ATOM 0 HB3 ALA A 7 2.052 -7.706 4.603 1.00 51.35 H new ATOM 125 N LYS A 8 -0.434 -8.929 5.975 1.00 31.20 N ATOM 126 CA LYS A 8 -1.718 -8.515 6.529 1.00 42.02 C ATOM 127 C LYS A 8 -2.406 -9.678 7.235 1.00 34.33 C ATOM 128 O LYS A 8 -3.113 -9.485 8.225 1.00 3.33 O ATOM 129 CB LYS A 8 -2.622 -7.970 5.421 1.00 12.33 C ATOM 130 CG LYS A 8 -2.862 -8.956 4.291 1.00 12.23 C ATOM 131 CD LYS A 8 -4.346 -9.160 4.035 1.00 10.10 C ATOM 132 CE LYS A 8 -4.958 -7.964 3.323 1.00 53.43 C ATOM 133 NZ LYS A 8 -6.443 -7.952 3.435 1.00 52.25 N ATOM 0 H LYS A 8 -0.477 -9.253 5.009 1.00 31.20 H new ATOM 0 HA LYS A 8 -1.534 -7.728 7.260 1.00 42.02 H new ATOM 0 HB2 LYS A 8 -3.581 -7.686 5.853 1.00 12.33 H new ATOM 0 HB3 LYS A 8 -2.175 -7.064 5.012 1.00 12.33 H new ATOM 0 HG2 LYS A 8 -2.382 -8.593 3.382 1.00 12.23 H new ATOM 0 HG3 LYS A 8 -2.399 -9.912 4.537 1.00 12.23 H new ATOM 0 HD2 LYS A 8 -4.493 -10.057 3.433 1.00 10.10 H new ATOM 0 HD3 LYS A 8 -4.861 -9.324 4.982 1.00 10.10 H new ATOM 0 HE2 LYS A 8 -4.554 -7.044 3.746 1.00 53.43 H new ATOM 0 HE3 LYS A 8 -4.673 -7.983 2.271 1.00 53.43 H new ATOM 0 HZ1 LYS A 8 -6.822 -7.121 2.937 1.00 52.25 H new ATOM 0 HZ2 LYS A 8 -6.830 -8.818 3.009 1.00 52.25 H new ATOM 0 HZ3 LYS A 8 -6.715 -7.908 4.438 1.00 52.25 H new ATOM 147 N ILE A 9 -2.195 -10.885 6.722 1.00 70.25 N ATOM 148 CA ILE A 9 -2.794 -12.079 7.306 1.00 64.15 C ATOM 149 C ILE A 9 -2.102 -12.459 8.610 1.00 3.03 C ATOM 150 O ILE A 9 -2.703 -13.081 9.487 1.00 4.42 O ATOM 151 CB ILE A 9 -2.728 -13.274 6.336 1.00 42.21 C ATOM 152 CG1 ILE A 9 -1.363 -13.959 6.429 1.00 71.43 C ATOM 153 CG2 ILE A 9 -3.000 -12.815 4.911 1.00 34.21 C ATOM 154 CD1 ILE A 9 -1.321 -15.088 7.435 1.00 73.33 C ATOM 0 H ILE A 9 -1.614 -11.062 5.903 1.00 70.25 H new ATOM 0 HA ILE A 9 -3.839 -11.842 7.507 1.00 64.15 H new ATOM 0 HB ILE A 9 -3.496 -13.995 6.618 1.00 42.21 H new ATOM 0 HG12 ILE A 9 -1.093 -14.348 5.447 1.00 71.43 H new ATOM 0 HG13 ILE A 9 -0.611 -13.217 6.696 1.00 71.43 H new ATOM 0 HG21 ILE A 9 -2.950 -13.670 4.237 1.00 34.21 H new ATOM 0 HG22 ILE A 9 -3.992 -12.368 4.856 1.00 34.21 H new ATOM 0 HG23 ILE A 9 -2.253 -12.078 4.617 1.00 34.21 H new ATOM 0 HD11 ILE A 9 -0.324 -15.527 7.447 1.00 73.33 H new ATOM 0 HD12 ILE A 9 -1.560 -14.702 8.426 1.00 73.33 H new ATOM 0 HD13 ILE A 9 -2.050 -15.850 7.158 1.00 73.33 H new ATOM 166 N THR A 10 -0.833 -12.080 8.734 1.00 55.54 N ATOM 167 CA THR A 10 -0.059 -12.379 9.931 1.00 30.32 C ATOM 168 C THR A 10 -0.289 -11.329 11.012 1.00 43.13 C ATOM 169 O THR A 10 -0.033 -10.143 10.803 1.00 14.55 O ATOM 170 CB THR A 10 1.448 -12.459 9.621 1.00 74.04 C ATOM 171 OG1 THR A 10 1.852 -11.316 8.859 1.00 10.22 O ATOM 172 CG2 THR A 10 1.775 -13.729 8.850 1.00 31.44 C ATOM 0 H THR A 10 -0.320 -11.565 8.018 1.00 55.54 H new ATOM 0 HA THR A 10 -0.400 -13.349 10.293 1.00 30.32 H new ATOM 0 HB THR A 10 1.991 -12.476 10.566 1.00 74.04 H new ATOM 0 HG1 THR A 10 1.970 -11.573 7.921 1.00 10.22 H new ATOM 0 HG21 THR A 10 2.845 -13.763 8.642 1.00 31.44 H new ATOM 0 HG22 THR A 10 1.492 -14.598 9.444 1.00 31.44 H new ATOM 0 HG23 THR A 10 1.223 -13.737 7.910 1.00 31.44 H new ATOM 180 N LYS A 11 -0.772 -11.772 12.168 1.00 44.33 N ATOM 181 CA LYS A 11 -1.034 -10.870 13.283 1.00 32.33 C ATOM 182 C LYS A 11 -0.204 -11.258 14.503 1.00 53.00 C ATOM 183 O LYS A 11 -0.489 -10.831 15.622 1.00 33.21 O ATOM 184 CB LYS A 11 -2.522 -10.887 13.640 1.00 54.24 C ATOM 185 CG LYS A 11 -3.129 -12.279 13.653 1.00 31.24 C ATOM 186 CD LYS A 11 -2.649 -13.085 14.849 1.00 50.21 C ATOM 187 CE LYS A 11 -3.805 -13.773 15.558 1.00 73.54 C ATOM 188 NZ LYS A 11 -3.333 -14.840 16.483 1.00 65.21 N ATOM 0 H LYS A 11 -0.990 -12.750 12.357 1.00 44.33 H new ATOM 0 HA LYS A 11 -0.751 -9.863 12.978 1.00 32.33 H new ATOM 0 HB2 LYS A 11 -2.657 -10.432 14.621 1.00 54.24 H new ATOM 0 HB3 LYS A 11 -3.066 -10.269 12.925 1.00 54.24 H new ATOM 0 HG2 LYS A 11 -4.216 -12.203 13.677 1.00 31.24 H new ATOM 0 HG3 LYS A 11 -2.866 -12.800 12.733 1.00 31.24 H new ATOM 0 HD2 LYS A 11 -1.927 -13.832 14.519 1.00 50.21 H new ATOM 0 HD3 LYS A 11 -2.132 -12.428 15.548 1.00 50.21 H new ATOM 0 HE2 LYS A 11 -4.378 -13.034 16.118 1.00 73.54 H new ATOM 0 HE3 LYS A 11 -4.479 -14.206 14.818 1.00 73.54 H new ATOM 0 HZ1 LYS A 11 -4.151 -15.284 16.947 1.00 65.21 H new ATOM 0 HZ2 LYS A 11 -2.807 -15.558 15.945 1.00 65.21 H new ATOM 0 HZ3 LYS A 11 -2.710 -14.424 17.204 1.00 65.21 H new ATOM 202 N LYS A 12 0.825 -12.068 14.279 1.00 32.35 N ATOM 203 CA LYS A 12 1.699 -12.512 15.359 1.00 14.31 C ATOM 204 C LYS A 12 3.029 -11.767 15.323 1.00 1.41 C ATOM 205 O LYS A 12 3.306 -10.930 16.182 1.00 61.51 O ATOM 206 CB LYS A 12 1.943 -14.019 15.258 1.00 23.04 C ATOM 207 CG LYS A 12 0.975 -14.732 14.330 1.00 11.24 C ATOM 208 CD LYS A 12 0.992 -16.235 14.554 1.00 13.43 C ATOM 209 CE LYS A 12 0.096 -16.635 15.717 1.00 40.13 C ATOM 210 NZ LYS A 12 0.642 -17.803 16.461 1.00 24.21 N ATOM 0 H LYS A 12 1.074 -12.431 13.359 1.00 32.35 H new ATOM 0 HA LYS A 12 1.206 -12.293 16.306 1.00 14.31 H new ATOM 0 HB2 LYS A 12 2.961 -14.191 14.909 1.00 23.04 H new ATOM 0 HB3 LYS A 12 1.869 -14.458 16.253 1.00 23.04 H new ATOM 0 HG2 LYS A 12 -0.033 -14.351 14.492 1.00 11.24 H new ATOM 0 HG3 LYS A 12 1.236 -14.515 13.294 1.00 11.24 H new ATOM 0 HD2 LYS A 12 0.662 -16.743 13.648 1.00 13.43 H new ATOM 0 HD3 LYS A 12 2.013 -16.563 14.750 1.00 13.43 H new ATOM 0 HE2 LYS A 12 -0.015 -15.791 16.397 1.00 40.13 H new ATOM 0 HE3 LYS A 12 -0.899 -16.876 15.343 1.00 40.13 H new ATOM 0 HZ1 LYS A 12 0.003 -18.045 17.245 1.00 24.21 H new ATOM 0 HZ2 LYS A 12 0.724 -18.616 15.818 1.00 24.21 H new ATOM 0 HZ3 LYS A 12 1.581 -17.565 16.840 1.00 24.21 H new ATOM 224 N ASN A 13 3.848 -12.075 14.323 1.00 50.13 N ATOM 225 CA ASN A 13 5.149 -11.433 14.175 1.00 62.24 C ATOM 226 C ASN A 13 4.994 -9.929 13.970 1.00 70.33 C ATOM 227 O ASN A 13 5.939 -9.166 14.163 1.00 4.41 O ATOM 228 CB ASN A 13 5.911 -12.044 12.997 1.00 41.24 C ATOM 229 CG ASN A 13 7.148 -12.801 13.438 1.00 24.25 C ATOM 230 OD1 ASN A 13 7.123 -13.528 14.432 1.00 41.20 O ATOM 231 ND2 ASN A 13 8.239 -12.634 12.700 1.00 4.12 N ATOM 0 H ASN A 13 3.634 -12.765 13.603 1.00 50.13 H new ATOM 0 HA ASN A 13 5.715 -11.600 15.091 1.00 62.24 H new ATOM 0 HB2 ASN A 13 5.251 -12.719 12.452 1.00 41.24 H new ATOM 0 HB3 ASN A 13 6.200 -11.253 12.305 1.00 41.24 H new ATOM 0 HD21 ASN A 13 9.102 -13.118 12.949 1.00 4.12 H new ATOM 0 HD22 ASN A 13 8.214 -12.022 11.884 1.00 4.12 H new ATOM 238 N MET A 14 3.795 -9.512 13.578 1.00 53.22 N ATOM 239 CA MET A 14 3.515 -8.099 13.349 1.00 61.05 C ATOM 240 C MET A 14 3.757 -7.284 14.615 1.00 25.32 C ATOM 241 O MET A 14 4.498 -6.302 14.600 1.00 3.10 O ATOM 242 CB MET A 14 2.072 -7.913 12.877 1.00 53.22 C ATOM 243 CG MET A 14 1.781 -6.519 12.345 1.00 2.43 C ATOM 244 SD MET A 14 1.473 -6.503 10.569 1.00 43.33 S ATOM 245 CE MET A 14 1.703 -4.765 10.201 1.00 40.11 C ATOM 0 H MET A 14 3.002 -10.132 13.412 1.00 53.22 H new ATOM 0 HA MET A 14 4.192 -7.742 12.573 1.00 61.05 H new ATOM 0 HB2 MET A 14 1.857 -8.643 12.097 1.00 53.22 H new ATOM 0 HB3 MET A 14 1.397 -8.125 13.706 1.00 53.22 H new ATOM 0 HG2 MET A 14 0.914 -6.110 12.864 1.00 2.43 H new ATOM 0 HG3 MET A 14 2.624 -5.866 12.569 1.00 2.43 H new ATOM 0 HE1 MET A 14 1.546 -4.595 9.136 1.00 40.11 H new ATOM 0 HE2 MET A 14 0.987 -4.174 10.773 1.00 40.11 H new ATOM 0 HE3 MET A 14 2.716 -4.467 10.470 1.00 40.11 H new ATOM 255 N ALA A 15 3.128 -7.699 15.710 1.00 71.13 N ATOM 256 CA ALA A 15 3.277 -7.009 16.985 1.00 40.54 C ATOM 257 C ALA A 15 4.626 -7.322 17.624 1.00 15.41 C ATOM 258 O ALA A 15 4.940 -6.828 18.708 1.00 74.02 O ATOM 259 CB ALA A 15 2.144 -7.388 17.926 1.00 15.00 C ATOM 0 H ALA A 15 2.510 -8.510 15.739 1.00 71.13 H new ATOM 0 HA ALA A 15 3.234 -5.936 16.797 1.00 40.54 H new ATOM 0 HB1 ALA A 15 2.268 -6.865 18.874 1.00 15.00 H new ATOM 0 HB2 ALA A 15 1.190 -7.107 17.479 1.00 15.00 H new ATOM 0 HB3 ALA A 15 2.160 -8.464 18.100 1.00 15.00 H new ATOM 265 N HIS A 16 5.419 -8.145 16.947 1.00 24.21 N ATOM 266 CA HIS A 16 6.735 -8.524 17.450 1.00 61.21 C ATOM 267 C HIS A 16 7.838 -7.781 16.702 1.00 55.41 C ATOM 268 O HIS A 16 8.974 -7.701 17.170 1.00 34.12 O ATOM 269 CB HIS A 16 6.940 -10.033 17.316 1.00 23.40 C ATOM 270 CG HIS A 16 7.036 -10.744 18.631 1.00 11.10 C ATOM 271 ND1 HIS A 16 6.075 -11.623 19.083 1.00 33.20 N ATOM 272 CD2 HIS A 16 7.988 -10.702 19.593 1.00 73.45 C ATOM 273 CE1 HIS A 16 6.430 -12.090 20.266 1.00 22.44 C ATOM 274 NE2 HIS A 16 7.588 -11.548 20.598 1.00 12.42 N ATOM 0 H HIS A 16 5.174 -8.562 16.049 1.00 24.21 H new ATOM 0 HA HIS A 16 6.786 -8.250 18.504 1.00 61.21 H new ATOM 0 HB2 HIS A 16 6.113 -10.454 16.744 1.00 23.40 H new ATOM 0 HB3 HIS A 16 7.850 -10.218 16.745 1.00 23.40 H new ATOM 0 HD2 HIS A 16 8.893 -10.113 19.574 1.00 73.45 H new ATOM 0 HE1 HIS A 16 5.869 -12.795 20.861 1.00 22.44 H new ATOM 0 HE2 HIS A 16 8.102 -11.729 21.461 1.00 12.42 H new