USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 116 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 1 LYS N :NH3+ 143:sc= -0.664 (180deg=-2.66!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 3.260 0.116 -2.712 1.00 0.00 N ATOM 2 CA LYS A 1 3.417 1.067 -1.618 1.00 0.00 C ATOM 3 C LYS A 1 3.446 2.499 -2.141 1.00 0.00 C ATOM 4 O LYS A 1 4.478 2.978 -2.612 1.00 0.00 O ATOM 5 CB LYS A 1 4.701 0.771 -0.838 1.00 0.00 C ATOM 6 CG LYS A 1 4.454 0.300 0.584 1.00 0.00 C ATOM 7 CD LYS A 1 5.658 -0.438 1.144 1.00 0.00 C ATOM 8 CE LYS A 1 6.264 0.301 2.328 1.00 0.00 C ATOM 9 NZ LYS A 1 7.726 0.047 2.451 1.00 0.00 N ATOM 0 H1 LYS A 1 3.825 -0.735 -2.516 1.00 0.00 H new ATOM 0 H2 LYS A 1 2.258 -0.147 -2.802 1.00 0.00 H new ATOM 0 H3 LYS A 1 3.585 0.551 -3.599 1.00 0.00 H new ATOM 0 HA LYS A 1 2.561 0.960 -0.952 1.00 0.00 H new ATOM 0 HB2 LYS A 1 5.272 0.010 -1.370 1.00 0.00 H new ATOM 0 HB3 LYS A 1 5.316 1.671 -0.812 1.00 0.00 H new ATOM 0 HG2 LYS A 1 4.224 1.157 1.217 1.00 0.00 H new ATOM 0 HG3 LYS A 1 3.583 -0.355 0.605 1.00 0.00 H new ATOM 0 HD2 LYS A 1 5.360 -1.440 1.453 1.00 0.00 H new ATOM 0 HD3 LYS A 1 6.410 -0.555 0.363 1.00 0.00 H new ATOM 0 HE2 LYS A 1 6.089 1.371 2.216 1.00 0.00 H new ATOM 0 HE3 LYS A 1 5.763 -0.009 3.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 8.101 0.568 3.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 7.892 -0.971 2.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 8.208 0.367 1.587 1.00 0.00 H new ATOM 23 N PHE A 2 2.307 3.179 -2.053 1.00 0.00 N ATOM 24 CA PHE A 2 2.203 4.557 -2.518 1.00 0.00 C ATOM 25 C PHE A 2 2.463 4.647 -4.018 1.00 0.00 C ATOM 26 O PHE A 2 2.859 5.695 -4.530 1.00 0.00 O ATOM 27 CB PHE A 2 3.191 5.449 -1.763 1.00 0.00 C ATOM 28 CG PHE A 2 2.776 6.891 -1.707 1.00 0.00 C ATOM 29 CD1 PHE A 2 3.467 7.853 -2.427 1.00 0.00 C ATOM 30 CD2 PHE A 2 1.696 7.285 -0.934 1.00 0.00 C ATOM 31 CE1 PHE A 2 3.087 9.181 -2.378 1.00 0.00 C ATOM 32 CE2 PHE A 2 1.311 8.612 -0.882 1.00 0.00 C ATOM 33 CZ PHE A 2 2.008 9.561 -1.604 1.00 0.00 C ATOM 0 H PHE A 2 1.444 2.798 -1.664 1.00 0.00 H new ATOM 0 HA PHE A 2 1.188 4.904 -2.322 1.00 0.00 H new ATOM 0 HB2 PHE A 2 3.304 5.072 -0.746 1.00 0.00 H new ATOM 0 HB3 PHE A 2 4.169 5.379 -2.240 1.00 0.00 H new ATOM 0 HD1 PHE A 2 4.312 7.562 -3.033 1.00 0.00 H new ATOM 0 HD2 PHE A 2 1.149 6.548 -0.366 1.00 0.00 H new ATOM 0 HE1 PHE A 2 3.633 9.921 -2.944 1.00 0.00 H new ATOM 0 HE2 PHE A 2 0.466 8.906 -0.277 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.710 10.598 -1.563 1.00 0.00 H new ATOM 43 N LYS A 3 2.239 3.540 -4.719 1.00 0.00 N ATOM 44 CA LYS A 3 2.448 3.492 -6.161 1.00 0.00 C ATOM 45 C LYS A 3 3.840 3.998 -6.527 1.00 0.00 C ATOM 46 O LYS A 3 4.015 5.166 -6.874 1.00 0.00 O ATOM 47 CB LYS A 3 1.385 4.325 -6.880 1.00 0.00 C ATOM 48 CG LYS A 3 -0.021 4.105 -6.350 1.00 0.00 C ATOM 49 CD LYS A 3 -0.471 2.666 -6.543 1.00 0.00 C ATOM 50 CE LYS A 3 -0.833 2.013 -5.218 1.00 0.00 C ATOM 51 NZ LYS A 3 -0.867 0.528 -5.322 1.00 0.00 N ATOM 0 H LYS A 3 1.913 2.664 -4.311 1.00 0.00 H new ATOM 0 HA LYS A 3 2.363 2.453 -6.480 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.638 5.381 -6.787 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.405 4.085 -7.943 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.055 4.359 -5.291 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.712 4.775 -6.861 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -1.332 2.639 -7.210 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.324 2.097 -7.025 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.109 2.307 -4.458 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.806 2.376 -4.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -1.117 0.121 -4.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.576 0.246 -6.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.069 0.179 -5.612 1.00 0.00 H new ATOM 65 N LYS A 4 4.827 3.112 -6.448 1.00 0.00 N ATOM 66 CA LYS A 4 6.203 3.468 -6.773 1.00 0.00 C ATOM 67 C LYS A 4 6.300 4.027 -8.189 1.00 0.00 C ATOM 68 O LYS A 4 5.614 3.563 -9.099 1.00 0.00 O ATOM 69 CB LYS A 4 7.114 2.247 -6.632 1.00 0.00 C ATOM 70 CG LYS A 4 7.182 1.699 -5.217 1.00 0.00 C ATOM 71 CD LYS A 4 6.911 0.204 -5.184 1.00 0.00 C ATOM 72 CE LYS A 4 6.618 -0.278 -3.771 1.00 0.00 C ATOM 73 NZ LYS A 4 6.781 -1.753 -3.644 1.00 0.00 N ATOM 0 H LYS A 4 4.699 2.141 -6.161 1.00 0.00 H new ATOM 0 HA LYS A 4 6.528 4.239 -6.074 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.761 1.462 -7.300 1.00 0.00 H new ATOM 0 HB3 LYS A 4 8.119 2.515 -6.958 1.00 0.00 H new ATOM 0 HG2 LYS A 4 8.166 1.901 -4.795 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.455 2.215 -4.591 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.065 -0.028 -5.831 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.773 -0.332 -5.581 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.286 0.223 -3.070 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.601 0.000 -3.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 6.573 -2.042 -2.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 6.126 -2.232 -4.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.759 -2.016 -3.882 1.00 0.00 H new ATOM 87 N VAL A 5 7.158 5.027 -8.368 1.00 0.00 N ATOM 88 CA VAL A 5 7.347 5.647 -9.673 1.00 0.00 C ATOM 89 C VAL A 5 8.748 5.379 -10.211 1.00 0.00 C ATOM 90 O VAL A 5 9.743 5.606 -9.522 1.00 0.00 O ATOM 91 CB VAL A 5 7.115 7.169 -9.610 1.00 0.00 C ATOM 92 CG1 VAL A 5 7.346 7.801 -10.974 1.00 0.00 C ATOM 93 CG2 VAL A 5 5.714 7.473 -9.103 1.00 0.00 C ATOM 0 H VAL A 5 7.733 5.424 -7.625 1.00 0.00 H new ATOM 0 HA VAL A 5 6.612 5.202 -10.344 1.00 0.00 H new ATOM 0 HB VAL A 5 7.831 7.600 -8.911 1.00 0.00 H new ATOM 0 HG11 VAL A 5 7.178 8.876 -10.910 1.00 0.00 H new ATOM 0 HG12 VAL A 5 8.371 7.613 -11.293 1.00 0.00 H new ATOM 0 HG13 VAL A 5 6.655 7.368 -11.697 1.00 0.00 H new ATOM 0 HG21 VAL A 5 5.567 8.552 -9.065 1.00 0.00 H new ATOM 0 HG22 VAL A 5 4.980 7.030 -9.776 1.00 0.00 H new ATOM 0 HG23 VAL A 5 5.590 7.054 -8.104 1.00 0.00 H new ATOM 103 N ILE A 6 8.819 4.897 -11.447 1.00 0.00 N ATOM 104 CA ILE A 6 10.098 4.600 -12.079 1.00 0.00 C ATOM 105 C ILE A 6 10.051 4.882 -13.577 1.00 0.00 C ATOM 106 O ILE A 6 9.484 4.107 -14.347 1.00 0.00 O ATOM 107 CB ILE A 6 10.508 3.132 -11.857 1.00 0.00 C ATOM 108 CG1 ILE A 6 9.670 2.509 -10.739 1.00 0.00 C ATOM 109 CG2 ILE A 6 11.991 3.040 -11.529 1.00 0.00 C ATOM 110 CD1 ILE A 6 10.107 1.110 -10.364 1.00 0.00 C ATOM 0 H ILE A 6 8.005 4.704 -12.031 1.00 0.00 H new ATOM 0 HA ILE A 6 10.838 5.250 -11.613 1.00 0.00 H new ATOM 0 HB ILE A 6 10.324 2.576 -12.776 1.00 0.00 H new ATOM 0 HG12 ILE A 6 9.725 3.147 -9.857 1.00 0.00 H new ATOM 0 HG13 ILE A 6 8.626 2.484 -11.050 1.00 0.00 H new ATOM 0 HG21 ILE A 6 12.265 1.996 -11.375 1.00 0.00 H new ATOM 0 HG22 ILE A 6 12.572 3.450 -12.355 1.00 0.00 H new ATOM 0 HG23 ILE A 6 12.199 3.608 -10.622 1.00 0.00 H new ATOM 0 HD11 ILE A 6 9.469 0.731 -9.566 1.00 0.00 H new ATOM 0 HD12 ILE A 6 10.026 0.458 -11.234 1.00 0.00 H new ATOM 0 HD13 ILE A 6 11.142 1.131 -10.022 1.00 0.00 H new ATOM 122 N TRP A 7 10.651 5.995 -13.983 1.00 0.00 N ATOM 123 CA TRP A 7 10.679 6.378 -15.390 1.00 0.00 C ATOM 124 C TRP A 7 11.391 5.323 -16.228 1.00 0.00 C ATOM 125 O TRP A 7 10.954 4.991 -17.330 1.00 0.00 O ATOM 126 CB TRP A 7 11.370 7.733 -15.557 1.00 0.00 C ATOM 127 CG TRP A 7 11.554 8.133 -16.989 1.00 0.00 C ATOM 128 CD1 TRP A 7 12.709 8.560 -17.579 1.00 0.00 C ATOM 129 CD2 TRP A 7 10.552 8.144 -18.012 1.00 0.00 C ATOM 130 NE1 TRP A 7 12.486 8.837 -18.906 1.00 0.00 N ATOM 131 CE2 TRP A 7 11.170 8.589 -19.197 1.00 0.00 C ATOM 132 CE3 TRP A 7 9.193 7.821 -18.042 1.00 0.00 C ATOM 133 CZ2 TRP A 7 10.474 8.718 -20.396 1.00 0.00 C ATOM 134 CZ3 TRP A 7 8.503 7.950 -19.233 1.00 0.00 C ATOM 135 CH2 TRP A 7 9.145 8.395 -20.396 1.00 0.00 C ATOM 0 H TRP A 7 11.124 6.648 -13.358 1.00 0.00 H new ATOM 0 HA TRP A 7 9.650 6.457 -15.740 1.00 0.00 H new ATOM 0 HB2 TRP A 7 10.784 8.497 -15.046 1.00 0.00 H new ATOM 0 HB3 TRP A 7 12.344 7.699 -15.069 1.00 0.00 H new ATOM 0 HD1 TRP A 7 13.659 8.665 -17.076 1.00 0.00 H new ATOM 0 HE1 TRP A 7 13.186 9.173 -19.567 1.00 0.00 H new ATOM 0 HE3 TRP A 7 8.690 7.477 -17.150 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 10.966 9.061 -21.294 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 7.452 7.704 -19.267 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.579 8.485 -21.311 1.00 0.00 H new ATOM 146 N LYS A 8 12.492 4.798 -15.700 1.00 0.00 N ATOM 147 CA LYS A 8 13.265 3.779 -16.398 1.00 0.00 C ATOM 148 C LYS A 8 12.377 2.611 -16.813 1.00 0.00 C ATOM 149 O LYS A 8 12.573 2.014 -17.872 1.00 0.00 O ATOM 150 CB LYS A 8 14.405 3.276 -15.510 1.00 0.00 C ATOM 151 CG LYS A 8 13.930 2.523 -14.279 1.00 0.00 C ATOM 152 CD LYS A 8 14.961 2.570 -13.164 1.00 0.00 C ATOM 153 CE LYS A 8 16.063 1.544 -13.380 1.00 0.00 C ATOM 154 NZ LYS A 8 17.407 2.181 -13.451 1.00 0.00 N ATOM 0 H LYS A 8 12.869 5.062 -14.790 1.00 0.00 H new ATOM 0 HA LYS A 8 13.685 4.230 -17.297 1.00 0.00 H new ATOM 0 HB2 LYS A 8 15.051 2.624 -16.097 1.00 0.00 H new ATOM 0 HB3 LYS A 8 15.011 4.126 -15.195 1.00 0.00 H new ATOM 0 HG2 LYS A 8 12.993 2.954 -13.927 1.00 0.00 H new ATOM 0 HG3 LYS A 8 13.725 1.485 -14.543 1.00 0.00 H new ATOM 0 HD2 LYS A 8 15.397 3.568 -13.112 1.00 0.00 H new ATOM 0 HD3 LYS A 8 14.473 2.385 -12.207 1.00 0.00 H new ATOM 0 HE2 LYS A 8 16.048 0.818 -12.567 1.00 0.00 H new ATOM 0 HE3 LYS A 8 15.872 0.995 -14.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 18.131 1.449 -13.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 17.430 2.855 -14.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 17.600 2.684 -12.562 1.00 0.00 H new ATOM 168 N SER A 9 11.398 2.290 -15.973 1.00 0.00 N ATOM 169 CA SER A 9 10.480 1.191 -16.252 1.00 0.00 C ATOM 170 C SER A 9 9.417 1.615 -17.260 1.00 0.00 C ATOM 171 O SER A 9 8.995 0.824 -18.104 1.00 0.00 O ATOM 172 CB SER A 9 9.814 0.715 -14.959 1.00 0.00 C ATOM 173 OG SER A 9 9.570 -0.680 -14.995 1.00 0.00 O ATOM 0 H SER A 9 11.220 2.775 -15.094 1.00 0.00 H new ATOM 0 HA SER A 9 11.054 0.369 -16.680 1.00 0.00 H new ATOM 0 HB2 SER A 9 10.452 0.954 -14.108 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.875 1.248 -14.812 1.00 0.00 H new ATOM 0 HG SER A 9 9.146 -0.960 -14.157 1.00 0.00 H new ATOM 179 N PHE A 10 8.987 2.869 -17.165 1.00 0.00 N ATOM 180 CA PHE A 10 7.971 3.399 -18.068 1.00 0.00 C ATOM 181 C PHE A 10 8.504 3.487 -19.495 1.00 0.00 C ATOM 182 O PHE A 10 7.784 3.216 -20.457 1.00 0.00 O ATOM 183 CB PHE A 10 7.511 4.780 -17.597 1.00 0.00 C ATOM 184 CG PHE A 10 6.362 4.732 -16.631 1.00 0.00 C ATOM 185 CD1 PHE A 10 6.455 3.998 -15.460 1.00 0.00 C ATOM 186 CD2 PHE A 10 5.189 5.421 -16.895 1.00 0.00 C ATOM 187 CE1 PHE A 10 5.400 3.953 -14.568 1.00 0.00 C ATOM 188 CE2 PHE A 10 4.131 5.380 -16.007 1.00 0.00 C ATOM 189 CZ PHE A 10 4.236 4.643 -14.843 1.00 0.00 C ATOM 0 H PHE A 10 9.326 3.537 -16.472 1.00 0.00 H new ATOM 0 HA PHE A 10 7.120 2.717 -18.058 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.350 5.292 -17.126 1.00 0.00 H new ATOM 0 HB3 PHE A 10 7.221 5.373 -18.464 1.00 0.00 H new ATOM 0 HD1 PHE A 10 7.362 3.455 -15.241 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.101 5.996 -17.805 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.486 3.379 -13.657 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.223 5.923 -16.223 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.409 4.607 -14.149 1.00 0.00 H new ATOM 199 N LEU A 11 9.771 3.867 -19.624 1.00 0.00 N ATOM 200 CA LEU A 11 10.402 3.991 -20.934 1.00 0.00 C ATOM 201 C LEU A 11 10.223 2.714 -21.748 1.00 0.00 C ATOM 202 O LEU A 11 10.933 1.730 -21.543 1.00 0.00 O ATOM 203 CB LEU A 11 11.891 4.305 -20.776 1.00 0.00 C ATOM 204 CG LEU A 11 12.448 5.395 -21.692 1.00 0.00 C ATOM 205 CD1 LEU A 11 13.878 5.737 -21.306 1.00 0.00 C ATOM 206 CD2 LEU A 11 12.376 4.957 -23.148 1.00 0.00 C ATOM 0 H LEU A 11 10.381 4.094 -18.839 1.00 0.00 H new ATOM 0 HA LEU A 11 9.919 4.810 -21.467 1.00 0.00 H new ATOM 0 HB2 LEU A 11 12.072 4.600 -19.742 1.00 0.00 H new ATOM 0 HB3 LEU A 11 12.455 3.389 -20.950 1.00 0.00 H new ATOM 0 HG LEU A 11 11.838 6.290 -21.573 1.00 0.00 H new ATOM 0 HD11 LEU A 11 14.258 6.515 -21.969 1.00 0.00 H new ATOM 0 HD12 LEU A 11 13.901 6.094 -20.277 1.00 0.00 H new ATOM 0 HD13 LEU A 11 14.502 4.848 -21.395 1.00 0.00 H new ATOM 0 HD21 LEU A 11 12.777 5.745 -23.785 1.00 0.00 H new ATOM 0 HD22 LEU A 11 12.962 4.048 -23.284 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.338 4.764 -23.419 1.00 0.00 H new TER 218 LEU A 11