USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=3 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+ -154:sc= -0.51 (180deg=-1.57!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -105:sc= 1.23 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.0348) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) 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 0.050 -6.818 1.327 1.00 5.50 N ATOM 55 CA LYS A 4 0.044 -7.488 2.622 1.00 71.23 C ATOM 56 C LYS A 4 -0.575 -8.878 2.511 1.00 14.24 C ATOM 57 O LYS A 4 -1.258 -9.339 3.427 1.00 13.21 O ATOM 58 CB LYS A 4 -0.727 -6.654 3.647 1.00 34.42 C ATOM 59 CG LYS A 4 -1.722 -5.691 3.023 1.00 10.24 C ATOM 60 CD LYS A 4 -2.843 -5.343 3.989 1.00 63.51 C ATOM 61 CE LYS A 4 -2.318 -4.599 5.207 1.00 30.54 C ATOM 62 NZ LYS A 4 -2.807 -5.202 6.478 1.00 21.33 N ATOM 0 HA LYS A 4 1.077 -7.595 2.954 1.00 71.23 H new ATOM 0 HB2 LYS A 4 -1.258 -7.324 4.323 1.00 34.42 H new ATOM 0 HB3 LYS A 4 -0.017 -6.089 4.251 1.00 34.42 H new ATOM 0 HG2 LYS A 4 -1.206 -4.780 2.719 1.00 10.24 H new ATOM 0 HG3 LYS A 4 -2.143 -6.135 2.121 1.00 10.24 H new ATOM 0 HD2 LYS A 4 -3.587 -4.730 3.480 1.00 63.51 H new ATOM 0 HD3 LYS A 4 -3.346 -6.256 4.308 1.00 63.51 H new ATOM 0 HE2 LYS A 4 -1.228 -4.608 5.196 1.00 30.54 H new ATOM 0 HE3 LYS A 4 -2.629 -3.555 5.157 1.00 30.54 H new ATOM 0 HZ1 LYS A 4 -2.821 -4.477 7.223 1.00 21.33 H new ATOM 0 HZ2 LYS A 4 -3.768 -5.574 6.339 1.00 21.33 H new ATOM 0 HZ3 LYS A 4 -2.174 -5.977 6.761 1.00 21.33 H new ATOM 76 N LEU A 5 -0.332 -9.541 1.387 1.00 61.43 N ATOM 77 CA LEU A 5 -0.865 -10.880 1.157 1.00 3.05 C ATOM 78 C LEU A 5 -0.711 -11.748 2.402 1.00 4.13 C ATOM 79 O LEU A 5 -1.590 -12.545 2.729 1.00 13.21 O ATOM 80 CB LEU A 5 -0.154 -11.537 -0.027 1.00 54.03 C ATOM 81 CG LEU A 5 -1.018 -11.812 -1.259 1.00 22.21 C ATOM 82 CD1 LEU A 5 -0.158 -12.294 -2.417 1.00 42.20 C ATOM 83 CD2 LEU A 5 -2.099 -12.833 -0.935 1.00 12.31 C ATOM 0 H LEU A 5 0.231 -9.174 0.620 1.00 61.43 H new ATOM 0 HA LEU A 5 -1.927 -10.788 0.929 1.00 3.05 H new ATOM 0 HB2 LEU A 5 0.677 -10.899 -0.326 1.00 54.03 H new ATOM 0 HB3 LEU A 5 0.274 -12.481 0.310 1.00 54.03 H new ATOM 0 HG LEU A 5 -1.502 -10.881 -1.555 1.00 22.21 H new ATOM 0 HD11 LEU A 5 -0.790 -12.485 -3.285 1.00 42.20 H new ATOM 0 HD12 LEU A 5 0.579 -11.530 -2.665 1.00 42.20 H new ATOM 0 HD13 LEU A 5 0.354 -13.213 -2.132 1.00 42.20 H new ATOM 0 HD21 LEU A 5 -2.704 -13.016 -1.823 1.00 12.31 H new ATOM 0 HD22 LEU A 5 -1.634 -13.765 -0.614 1.00 12.31 H new ATOM 0 HD23 LEU A 5 -2.734 -12.450 -0.136 1.00 12.31 H new ATOM 95 N PHE A 6 0.412 -11.586 3.095 1.00 62.44 N ATOM 96 CA PHE A 6 0.681 -12.354 4.305 1.00 63.22 C ATOM 97 C PHE A 6 0.924 -11.429 5.494 1.00 53.35 C ATOM 98 O PHE A 6 1.002 -11.877 6.637 1.00 42.01 O ATOM 99 CB PHE A 6 1.893 -13.265 4.098 1.00 43.25 C ATOM 100 CG PHE A 6 1.774 -14.590 4.795 1.00 1.54 C ATOM 101 CD1 PHE A 6 2.526 -14.862 5.927 1.00 45.34 C ATOM 102 CD2 PHE A 6 0.910 -15.563 4.320 1.00 41.31 C ATOM 103 CE1 PHE A 6 2.419 -16.080 6.571 1.00 10.45 C ATOM 104 CE2 PHE A 6 0.798 -16.782 4.961 1.00 60.13 C ATOM 105 CZ PHE A 6 1.554 -17.041 6.087 1.00 23.41 C ATOM 0 H PHE A 6 1.150 -10.930 2.839 1.00 62.44 H new ATOM 0 HA PHE A 6 -0.194 -12.968 4.517 1.00 63.22 H new ATOM 0 HB2 PHE A 6 2.030 -13.436 3.030 1.00 43.25 H new ATOM 0 HB3 PHE A 6 2.787 -12.754 4.456 1.00 43.25 H new ATOM 0 HD1 PHE A 6 3.204 -14.113 6.310 1.00 45.34 H new ATOM 0 HD2 PHE A 6 0.317 -15.367 3.439 1.00 41.31 H new ATOM 0 HE1 PHE A 6 3.011 -16.280 7.452 1.00 10.45 H new ATOM 0 HE2 PHE A 6 0.120 -17.532 4.581 1.00 60.13 H new ATOM 0 HZ PHE A 6 1.469 -17.994 6.588 1.00 23.41 H new ATOM 115 N ALA A 7 1.042 -10.135 5.214 1.00 40.11 N ATOM 116 CA ALA A 7 1.274 -9.146 6.259 1.00 40.51 C ATOM 117 C ALA A 7 0.022 -8.935 7.103 1.00 53.40 C ATOM 118 O ALA A 7 0.105 -8.584 8.280 1.00 4.22 O ATOM 119 CB ALA A 7 1.729 -7.829 5.647 1.00 13.43 C ATOM 0 H ALA A 7 0.981 -9.748 4.272 1.00 40.11 H new ATOM 0 HA ALA A 7 2.061 -9.522 6.912 1.00 40.51 H new ATOM 0 HB1 ALA A 7 1.899 -7.099 6.439 1.00 13.43 H new ATOM 0 HB2 ALA A 7 2.655 -7.986 5.093 1.00 13.43 H new ATOM 0 HB3 ALA A 7 0.960 -7.457 4.970 1.00 13.43 H new ATOM 125 N LYS A 8 -1.140 -9.150 6.494 1.00 4.23 N ATOM 126 CA LYS A 8 -2.411 -8.984 7.189 1.00 24.13 C ATOM 127 C LYS A 8 -2.827 -10.280 7.878 1.00 52.21 C ATOM 128 O LYS A 8 -3.449 -10.257 8.941 1.00 42.54 O ATOM 129 CB LYS A 8 -3.499 -8.543 6.207 1.00 24.35 C ATOM 130 CG LYS A 8 -3.688 -9.497 5.041 1.00 71.40 C ATOM 131 CD LYS A 8 -5.135 -9.942 4.914 1.00 55.14 C ATOM 132 CE LYS A 8 -5.551 -10.077 3.457 1.00 41.03 C ATOM 133 NZ LYS A 8 -6.358 -11.306 3.222 1.00 65.54 N ATOM 0 H LYS A 8 -1.227 -9.440 5.520 1.00 4.23 H new ATOM 0 HA LYS A 8 -2.283 -8.214 7.950 1.00 24.13 H new ATOM 0 HB2 LYS A 8 -4.443 -8.446 6.743 1.00 24.35 H new ATOM 0 HB3 LYS A 8 -3.249 -7.555 5.820 1.00 24.35 H new ATOM 0 HG2 LYS A 8 -3.373 -9.011 4.117 1.00 71.40 H new ATOM 0 HG3 LYS A 8 -3.049 -10.369 5.176 1.00 71.40 H new ATOM 0 HD2 LYS A 8 -5.269 -10.897 5.422 1.00 55.14 H new ATOM 0 HD3 LYS A 8 -5.783 -9.222 5.413 1.00 55.14 H new ATOM 0 HE2 LYS A 8 -6.129 -9.201 3.162 1.00 41.03 H new ATOM 0 HE3 LYS A 8 -4.662 -10.100 2.826 1.00 41.03 H new ATOM 0 HZ1 LYS A 8 -6.622 -11.361 2.218 1.00 65.54 H new ATOM 0 HZ2 LYS A 8 -5.798 -12.144 3.480 1.00 65.54 H new ATOM 0 HZ3 LYS A 8 -7.219 -11.273 3.805 1.00 65.54 H new ATOM 147 N ILE A 9 -2.480 -11.407 7.267 1.00 62.42 N ATOM 148 CA ILE A 9 -2.816 -12.712 7.823 1.00 22.03 C ATOM 149 C ILE A 9 -1.946 -13.034 9.034 1.00 14.31 C ATOM 150 O ILE A 9 -2.351 -13.786 9.922 1.00 51.45 O ATOM 151 CB ILE A 9 -2.652 -13.830 6.776 1.00 10.43 C ATOM 152 CG1 ILE A 9 -1.188 -14.265 6.687 1.00 2.45 C ATOM 153 CG2 ILE A 9 -3.155 -13.361 5.419 1.00 65.52 C ATOM 154 CD1 ILE A 9 -0.841 -15.412 7.610 1.00 73.20 C ATOM 0 H ILE A 9 -1.966 -11.443 6.387 1.00 62.42 H new ATOM 0 HA ILE A 9 -3.861 -12.664 8.131 1.00 22.03 H new ATOM 0 HB ILE A 9 -3.247 -14.689 7.086 1.00 10.43 H new ATOM 0 HG12 ILE A 9 -0.966 -14.556 5.660 1.00 2.45 H new ATOM 0 HG13 ILE A 9 -0.550 -13.414 6.923 1.00 2.45 H new ATOM 0 HG21 ILE A 9 -3.033 -14.161 4.689 1.00 65.52 H new ATOM 0 HG22 ILE A 9 -4.210 -13.096 5.494 1.00 65.52 H new ATOM 0 HG23 ILE A 9 -2.583 -12.489 5.101 1.00 65.52 H new ATOM 0 HD11 ILE A 9 0.212 -15.667 7.493 1.00 73.20 H new ATOM 0 HD12 ILE A 9 -1.031 -15.119 8.642 1.00 73.20 H new ATOM 0 HD13 ILE A 9 -1.454 -16.278 7.360 1.00 73.20 H new ATOM 166 N THR A 10 -0.749 -12.458 9.066 1.00 44.34 N ATOM 167 CA THR A 10 0.179 -12.682 10.168 1.00 55.04 C ATOM 168 C THR A 10 -0.107 -11.735 11.328 1.00 71.33 C ATOM 169 O THR A 10 -0.068 -10.515 11.171 1.00 2.21 O ATOM 170 CB THR A 10 1.640 -12.498 9.718 1.00 23.40 C ATOM 171 OG1 THR A 10 1.783 -11.263 9.008 1.00 21.02 O ATOM 172 CG2 THR A 10 2.083 -13.653 8.831 1.00 11.34 C ATOM 0 H THR A 10 -0.399 -11.832 8.341 1.00 44.34 H new ATOM 0 HA THR A 10 0.035 -13.711 10.498 1.00 55.04 H new ATOM 0 HB THR A 10 2.271 -12.480 10.607 1.00 23.40 H new ATOM 0 HG1 THR A 10 1.871 -11.445 8.049 1.00 21.02 H new ATOM 0 HG21 THR A 10 3.118 -13.501 8.526 1.00 11.34 H new ATOM 0 HG22 THR A 10 2.002 -14.589 9.384 1.00 11.34 H new ATOM 0 HG23 THR A 10 1.447 -13.698 7.947 1.00 11.34 H new ATOM 180 N LYS A 11 -0.394 -12.305 12.493 1.00 32.12 N ATOM 181 CA LYS A 11 -0.685 -11.512 13.682 1.00 62.40 C ATOM 182 C LYS A 11 0.312 -11.817 14.796 1.00 52.11 C ATOM 183 O LYS A 11 0.083 -11.480 15.958 1.00 54.44 O ATOM 184 CB LYS A 11 -2.109 -11.788 14.168 1.00 34.23 C ATOM 185 CG LYS A 11 -2.462 -13.265 14.212 1.00 1.14 C ATOM 186 CD LYS A 11 -3.026 -13.743 12.885 1.00 63.40 C ATOM 187 CE LYS A 11 -3.868 -14.998 13.057 1.00 13.01 C ATOM 188 NZ LYS A 11 -5.325 -14.706 12.957 1.00 11.33 N ATOM 0 H LYS A 11 -0.431 -13.314 12.640 1.00 32.12 H new ATOM 0 HA LYS A 11 -0.596 -10.458 13.417 1.00 62.40 H new ATOM 0 HB2 LYS A 11 -2.232 -11.364 15.165 1.00 34.23 H new ATOM 0 HB3 LYS A 11 -2.813 -11.274 13.514 1.00 34.23 H new ATOM 0 HG2 LYS A 11 -1.573 -13.845 14.461 1.00 1.14 H new ATOM 0 HG3 LYS A 11 -3.190 -13.443 15.003 1.00 1.14 H new ATOM 0 HD2 LYS A 11 -3.633 -12.954 12.441 1.00 63.40 H new ATOM 0 HD3 LYS A 11 -2.209 -13.944 12.192 1.00 63.40 H new ATOM 0 HE2 LYS A 11 -3.591 -15.728 12.297 1.00 13.01 H new ATOM 0 HE3 LYS A 11 -3.654 -15.449 14.026 1.00 13.01 H new ATOM 0 HZ1 LYS A 11 -5.865 -15.586 13.080 1.00 11.33 H new ATOM 0 HZ2 LYS A 11 -5.595 -14.028 13.698 1.00 11.33 H new ATOM 0 HZ3 LYS A 11 -5.534 -14.299 12.023 1.00 11.33 H new ATOM 202 N LYS A 12 1.420 -12.455 14.434 1.00 34.33 N ATOM 203 CA LYS A 12 2.453 -12.803 15.402 1.00 63.10 C ATOM 204 C LYS A 12 3.659 -11.878 15.266 1.00 32.34 C ATOM 205 O LYS A 12 3.907 -11.037 16.129 1.00 41.23 O ATOM 206 CB LYS A 12 2.889 -14.258 15.213 1.00 43.22 C ATOM 207 CG LYS A 12 1.936 -15.072 14.354 1.00 4.45 C ATOM 208 CD LYS A 12 2.181 -16.563 14.511 1.00 72.24 C ATOM 209 CE LYS A 12 1.488 -17.115 15.747 1.00 74.22 C ATOM 210 NZ LYS A 12 2.461 -17.476 16.814 1.00 64.40 N ATOM 0 H LYS A 12 1.625 -12.742 13.477 1.00 34.33 H new ATOM 0 HA LYS A 12 2.035 -12.682 16.401 1.00 63.10 H new ATOM 0 HB2 LYS A 12 3.880 -14.276 14.759 1.00 43.22 H new ATOM 0 HB3 LYS A 12 2.978 -14.732 16.191 1.00 43.22 H new ATOM 0 HG2 LYS A 12 0.907 -14.840 14.630 1.00 4.45 H new ATOM 0 HG3 LYS A 12 2.057 -14.790 13.308 1.00 4.45 H new ATOM 0 HD2 LYS A 12 1.820 -17.087 13.626 1.00 72.24 H new ATOM 0 HD3 LYS A 12 3.252 -16.752 14.579 1.00 72.24 H new ATOM 0 HE2 LYS A 12 0.786 -16.375 16.131 1.00 74.22 H new ATOM 0 HE3 LYS A 12 0.905 -17.995 15.474 1.00 74.22 H new ATOM 0 HZ1 LYS A 12 1.974 -17.504 17.733 1.00 64.40 H new ATOM 0 HZ2 LYS A 12 2.869 -18.410 16.610 1.00 64.40 H new ATOM 0 HZ3 LYS A 12 3.220 -16.766 16.846 1.00 64.40 H new ATOM 224 N ASN A 13 4.403 -12.040 14.177 1.00 4.04 N ATOM 225 CA ASN A 13 5.583 -11.218 13.929 1.00 75.51 C ATOM 226 C ASN A 13 5.199 -9.750 13.774 1.00 5.22 C ATOM 227 O ASN A 13 6.042 -8.862 13.900 1.00 11.33 O ATOM 228 CB ASN A 13 6.311 -11.702 12.673 1.00 2.05 C ATOM 229 CG ASN A 13 7.678 -12.281 12.985 1.00 33.11 C ATOM 230 OD1 ASN A 13 7.849 -13.499 13.045 1.00 43.34 O ATOM 231 ND2 ASN A 13 8.658 -11.408 13.186 1.00 22.31 N ATOM 0 H ASN A 13 4.211 -12.732 13.453 1.00 4.04 H new ATOM 0 HA ASN A 13 6.249 -11.312 14.786 1.00 75.51 H new ATOM 0 HB2 ASN A 13 5.705 -12.457 12.173 1.00 2.05 H new ATOM 0 HB3 ASN A 13 6.422 -10.870 11.977 1.00 2.05 H new ATOM 0 HD21 ASN A 13 9.599 -11.738 13.400 1.00 22.31 H new ATOM 0 HD22 ASN A 13 8.470 -10.407 13.126 1.00 22.31 H new ATOM 238 N MET A 14 3.923 -9.503 13.501 1.00 54.41 N ATOM 239 CA MET A 14 3.427 -8.141 13.331 1.00 65.41 C ATOM 240 C MET A 14 3.668 -7.314 14.590 1.00 71.32 C ATOM 241 O MET A 14 4.257 -6.235 14.532 1.00 73.33 O ATOM 242 CB MET A 14 1.935 -8.157 12.994 1.00 22.10 C ATOM 243 CG MET A 14 1.403 -6.812 12.527 1.00 5.33 C ATOM 244 SD MET A 14 0.929 -6.818 10.788 1.00 42.23 S ATOM 245 CE MET A 14 2.526 -6.619 10.001 1.00 51.02 C ATOM 0 H MET A 14 3.213 -10.227 13.393 1.00 54.41 H new ATOM 0 HA MET A 14 3.973 -7.682 12.507 1.00 65.41 H new ATOM 0 HB2 MET A 14 1.754 -8.900 12.217 1.00 22.10 H new ATOM 0 HB3 MET A 14 1.375 -8.474 13.874 1.00 22.10 H new ATOM 0 HG2 MET A 14 0.540 -6.537 13.134 1.00 5.33 H new ATOM 0 HG3 MET A 14 2.164 -6.049 12.689 1.00 5.33 H new ATOM 0 HE1 MET A 14 2.399 -6.604 8.919 1.00 51.02 H new ATOM 0 HE2 MET A 14 2.978 -5.682 10.326 1.00 51.02 H new ATOM 0 HE3 MET A 14 3.175 -7.450 10.279 1.00 51.02 H new ATOM 255 N ALA A 15 3.208 -7.827 15.726 1.00 21.43 N ATOM 256 CA ALA A 15 3.375 -7.137 16.999 1.00 50.30 C ATOM 257 C ALA A 15 4.807 -7.262 17.508 1.00 31.31 C ATOM 258 O ALA A 15 5.146 -6.743 18.572 1.00 31.42 O ATOM 259 CB ALA A 15 2.397 -7.683 18.028 1.00 32.23 C ATOM 0 H ALA A 15 2.717 -8.718 15.791 1.00 21.43 H new ATOM 0 HA ALA A 15 3.165 -6.079 16.841 1.00 50.30 H new ATOM 0 HB1 ALA A 15 2.533 -7.158 18.974 1.00 32.23 H new ATOM 0 HB2 ALA A 15 1.377 -7.535 17.675 1.00 32.23 H new ATOM 0 HB3 ALA A 15 2.579 -8.748 18.174 1.00 32.23 H new ATOM 265 N HIS A 16 5.644 -7.955 16.742 1.00 32.12 N ATOM 266 CA HIS A 16 7.040 -8.149 17.117 1.00 42.14 C ATOM 267 C HIS A 16 7.955 -7.255 16.285 1.00 12.40 C ATOM 268 O HIS A 16 9.108 -7.021 16.649 1.00 52.14 O ATOM 269 CB HIS A 16 7.440 -9.614 16.937 1.00 14.14 C ATOM 270 CG HIS A 16 7.754 -10.311 18.225 1.00 5.32 C ATOM 271 ND1 HIS A 16 6.785 -10.826 19.059 1.00 55.02 N ATOM 272 CD2 HIS A 16 8.941 -10.578 18.820 1.00 15.22 C ATOM 273 CE1 HIS A 16 7.360 -11.378 20.112 1.00 62.32 C ATOM 274 NE2 HIS A 16 8.668 -11.242 19.991 1.00 3.41 N ATOM 0 H HIS A 16 5.380 -8.391 15.859 1.00 32.12 H new ATOM 0 HA HIS A 16 7.150 -7.876 18.167 1.00 42.14 H new ATOM 0 HB2 HIS A 16 6.631 -10.144 16.434 1.00 14.14 H new ATOM 0 HB3 HIS A 16 8.310 -9.667 16.283 1.00 14.14 H new ATOM 0 HD2 HIS A 16 9.919 -10.318 18.444 1.00 15.22 H new ATOM 0 HE1 HIS A 16 6.848 -11.859 20.932 1.00 62.32 H new ATOM 0 HE2 HIS A 16 9.363 -11.576 20.659 1.00 3.41 H new