USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 112 hydrogens (2 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 SER N :NH3+ 136:sc= 0.026 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot -32:sc= 0.424 USER MOD Single : A 8 HIS : no HE2:sc= 0.114 K(o=0.11,f=-9.9!) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -3.044 -7.718 -7.445 1.00 0.00 N ATOM 2 CA SER A 1 -2.423 -6.887 -6.374 1.00 0.00 C ATOM 3 C SER A 1 -3.402 -5.799 -5.946 1.00 0.00 C ATOM 4 O SER A 1 -4.121 -5.238 -6.773 1.00 0.00 O ATOM 5 CB SER A 1 -1.138 -6.252 -6.906 1.00 0.00 C ATOM 6 OG SER A 1 -0.482 -5.563 -5.850 1.00 0.00 O ATOM 0 H1 SER A 1 -2.348 -7.889 -8.199 1.00 0.00 H new ATOM 0 H2 SER A 1 -3.352 -8.627 -7.045 1.00 0.00 H new ATOM 0 H3 SER A 1 -3.866 -7.218 -7.840 1.00 0.00 H new ATOM 0 HA SER A 1 -2.184 -7.513 -5.514 1.00 0.00 H new ATOM 0 HB2 SER A 1 -0.483 -7.020 -7.317 1.00 0.00 H new ATOM 0 HB3 SER A 1 -1.369 -5.562 -7.718 1.00 0.00 H new ATOM 0 HG SER A 1 0.343 -5.156 -6.188 1.00 0.00 H new ATOM 14 N ARG A 2 -3.424 -5.508 -4.647 1.00 0.00 N ATOM 15 CA ARG A 2 -4.317 -4.487 -4.102 1.00 0.00 C ATOM 16 C ARG A 2 -5.693 -4.578 -4.741 1.00 0.00 C ATOM 17 O ARG A 2 -6.484 -3.636 -4.691 1.00 0.00 O ATOM 18 CB ARG A 2 -3.730 -3.090 -4.318 1.00 0.00 C ATOM 19 CG ARG A 2 -3.580 -2.791 -5.813 1.00 0.00 C ATOM 20 CD ARG A 2 -3.233 -1.312 -6.001 1.00 0.00 C ATOM 21 NE ARG A 2 -4.299 -0.469 -5.470 1.00 0.00 N ATOM 22 CZ ARG A 2 -5.400 -0.229 -6.174 1.00 0.00 C ATOM 23 NH1 ARG A 2 -5.546 -0.758 -7.357 1.00 0.00 N ATOM 24 NH2 ARG A 2 -6.336 0.536 -5.680 1.00 0.00 N ATOM 0 H ARG A 2 -2.834 -5.965 -3.952 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.419 -4.664 -3.031 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.376 -2.343 -3.856 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.759 -3.019 -3.828 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.799 -3.417 -6.244 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.505 -3.029 -6.338 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.295 -1.085 -5.495 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.084 -1.098 -7.059 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.197 -0.057 -4.543 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.815 -1.356 -7.742 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.391 -0.574 -7.897 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -6.222 0.949 -4.754 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.181 0.721 -6.220 1.00 0.00 H new ATOM 38 N SER A 3 -5.963 -5.725 -5.339 1.00 0.00 N ATOM 39 CA SER A 3 -7.247 -5.963 -5.996 1.00 0.00 C ATOM 40 C SER A 3 -8.121 -6.874 -5.142 1.00 0.00 C ATOM 41 O SER A 3 -9.308 -7.047 -5.418 1.00 0.00 O ATOM 42 CB SER A 3 -7.022 -6.604 -7.365 1.00 0.00 C ATOM 43 OG SER A 3 -8.280 -6.846 -7.982 1.00 0.00 O ATOM 0 H SER A 3 -5.313 -6.510 -5.386 1.00 0.00 H new ATOM 0 HA SER A 3 -7.753 -5.006 -6.124 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.417 -5.949 -7.991 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.472 -7.538 -7.256 1.00 0.00 H new ATOM 0 HG SER A 3 -8.949 -7.043 -7.294 1.00 0.00 H new ATOM 49 N GLU A 4 -7.527 -7.451 -4.104 1.00 0.00 N ATOM 50 CA GLU A 4 -8.259 -8.340 -3.212 1.00 0.00 C ATOM 51 C GLU A 4 -9.068 -7.532 -2.206 1.00 0.00 C ATOM 52 O GLU A 4 -10.106 -7.984 -1.720 1.00 0.00 O ATOM 53 CB GLU A 4 -7.286 -9.259 -2.470 1.00 0.00 C ATOM 54 CG GLU A 4 -6.552 -10.146 -3.477 1.00 0.00 C ATOM 55 CD GLU A 4 -7.522 -11.146 -4.097 1.00 0.00 C ATOM 56 OE1 GLU A 4 -8.153 -10.797 -5.080 1.00 0.00 O ATOM 57 OE2 GLU A 4 -7.617 -12.247 -3.580 1.00 0.00 O ATOM 0 H GLU A 4 -6.545 -7.320 -3.861 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.940 -8.946 -3.810 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.569 -8.665 -1.903 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.827 -9.876 -1.753 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.104 -9.530 -4.257 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.738 -10.676 -2.982 1.00 0.00 H new ATOM 64 N LEU A 5 -8.589 -6.331 -1.902 1.00 0.00 N ATOM 65 CA LEU A 5 -9.270 -5.458 -0.961 1.00 0.00 C ATOM 66 C LEU A 5 -10.473 -4.816 -1.634 1.00 0.00 C ATOM 67 O LEU A 5 -11.591 -4.857 -1.122 1.00 0.00 O ATOM 68 CB LEU A 5 -8.301 -4.375 -0.499 1.00 0.00 C ATOM 69 CG LEU A 5 -8.559 -4.034 0.972 1.00 0.00 C ATOM 70 CD1 LEU A 5 -7.375 -3.247 1.525 1.00 0.00 C ATOM 71 CD2 LEU A 5 -9.830 -3.189 1.084 1.00 0.00 C ATOM 0 H LEU A 5 -7.732 -5.942 -2.295 1.00 0.00 H new ATOM 0 HA LEU A 5 -9.611 -6.037 -0.103 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.274 -4.716 -0.627 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.420 -3.483 -1.114 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.683 -4.954 1.543 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -7.557 -3.003 2.572 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.469 -3.848 1.444 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.252 -2.326 0.955 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -10.014 -2.946 2.130 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -9.706 -2.268 0.514 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -10.676 -3.750 0.687 1.00 0.00 H new ATOM 83 N ILE A 6 -10.222 -4.230 -2.796 1.00 0.00 N ATOM 84 CA ILE A 6 -11.260 -3.585 -3.563 1.00 0.00 C ATOM 85 C ILE A 6 -12.362 -4.577 -3.872 1.00 0.00 C ATOM 86 O ILE A 6 -13.516 -4.210 -4.093 1.00 0.00 O ATOM 87 CB ILE A 6 -10.663 -3.062 -4.851 1.00 0.00 C ATOM 88 CG1 ILE A 6 -9.478 -2.143 -4.538 1.00 0.00 C ATOM 89 CG2 ILE A 6 -11.719 -2.287 -5.617 1.00 0.00 C ATOM 90 CD1 ILE A 6 -8.715 -1.839 -5.828 1.00 0.00 C ATOM 0 H ILE A 6 -9.297 -4.192 -3.225 1.00 0.00 H new ATOM 0 HA ILE A 6 -11.682 -2.759 -2.991 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.316 -3.900 -5.455 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -9.832 -1.217 -4.085 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -8.816 -2.619 -3.815 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -11.291 -1.909 -6.546 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -12.558 -2.944 -5.845 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -12.067 -1.450 -5.011 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -7.872 -1.185 -5.606 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.349 -2.769 -6.262 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -9.380 -1.346 -6.537 1.00 0.00 H new ATOM 102 N VAL A 7 -11.980 -5.839 -3.879 1.00 0.00 N ATOM 103 CA VAL A 7 -12.899 -6.916 -4.151 1.00 0.00 C ATOM 104 C VAL A 7 -13.836 -7.107 -2.972 1.00 0.00 C ATOM 105 O VAL A 7 -15.047 -7.261 -3.130 1.00 0.00 O ATOM 106 CB VAL A 7 -12.066 -8.177 -4.419 1.00 0.00 C ATOM 107 CG1 VAL A 7 -12.569 -9.350 -3.583 1.00 0.00 C ATOM 108 CG2 VAL A 7 -12.138 -8.526 -5.901 1.00 0.00 C ATOM 0 H VAL A 7 -11.023 -6.142 -3.696 1.00 0.00 H new ATOM 0 HA VAL A 7 -13.518 -6.696 -5.021 1.00 0.00 H new ATOM 0 HB VAL A 7 -11.032 -7.979 -4.138 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -11.963 -10.232 -3.791 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -12.496 -9.100 -2.525 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -13.609 -9.557 -3.836 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -11.547 -9.421 -6.093 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -13.175 -8.709 -6.182 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -11.743 -7.698 -6.489 1.00 0.00 H new ATOM 118 N HIS A 8 -13.250 -7.087 -1.796 1.00 0.00 N ATOM 119 CA HIS A 8 -14.007 -7.251 -0.561 1.00 0.00 C ATOM 120 C HIS A 8 -14.780 -5.979 -0.245 1.00 0.00 C ATOM 121 O HIS A 8 -15.903 -6.023 0.256 1.00 0.00 O ATOM 122 CB HIS A 8 -13.061 -7.580 0.597 1.00 0.00 C ATOM 123 CG HIS A 8 -12.592 -9.005 0.475 1.00 0.00 C ATOM 124 ND1 HIS A 8 -11.491 -9.358 -0.288 1.00 0.00 N ATOM 125 CD2 HIS A 8 -13.065 -10.174 1.015 1.00 0.00 C ATOM 126 CE1 HIS A 8 -11.337 -10.691 -0.188 1.00 0.00 C ATOM 127 NE2 HIS A 8 -12.271 -11.238 0.595 1.00 0.00 N ATOM 0 H HIS A 8 -12.247 -6.959 -1.662 1.00 0.00 H new ATOM 0 HA HIS A 8 -14.711 -8.072 -0.692 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -12.207 -6.903 0.586 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -13.571 -7.434 1.549 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -10.903 -8.723 -0.828 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -13.922 -10.256 1.666 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -10.555 -11.250 -0.680 1.00 0.00 H new ATOM 135 N GLN A 9 -14.162 -4.850 -0.547 1.00 0.00 N ATOM 136 CA GLN A 9 -14.764 -3.558 -0.311 1.00 0.00 C ATOM 137 C GLN A 9 -15.961 -3.341 -1.235 1.00 0.00 C ATOM 138 O GLN A 9 -16.925 -2.671 -0.869 1.00 0.00 O ATOM 139 CB GLN A 9 -13.697 -2.492 -0.570 1.00 0.00 C ATOM 140 CG GLN A 9 -13.082 -2.009 0.752 1.00 0.00 C ATOM 141 CD GLN A 9 -13.725 -0.695 1.187 1.00 0.00 C ATOM 142 OE1 GLN A 9 -13.719 0.278 0.434 1.00 0.00 O ATOM 143 NE2 GLN A 9 -14.285 -0.611 2.361 1.00 0.00 N ATOM 0 H GLN A 9 -13.231 -4.808 -0.962 1.00 0.00 H new ATOM 0 HA GLN A 9 -15.126 -3.497 0.715 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -12.917 -2.900 -1.213 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -14.139 -1.649 -1.101 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -13.224 -2.765 1.525 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -12.007 -1.874 0.633 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -14.289 -1.419 2.983 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -14.720 0.263 2.657 1.00 0.00 H new ATOM 152 N ARG A 10 -15.890 -3.911 -2.434 1.00 0.00 N ATOM 153 CA ARG A 10 -16.968 -3.768 -3.399 1.00 0.00 C ATOM 154 C ARG A 10 -18.124 -4.699 -3.049 1.00 0.00 C ATOM 155 O ARG A 10 -19.291 -4.318 -3.137 1.00 0.00 O ATOM 156 CB ARG A 10 -16.457 -4.089 -4.806 1.00 0.00 C ATOM 157 CG ARG A 10 -15.576 -2.940 -5.314 1.00 0.00 C ATOM 158 CD ARG A 10 -16.443 -1.895 -6.024 1.00 0.00 C ATOM 159 NE ARG A 10 -16.849 -2.383 -7.337 1.00 0.00 N ATOM 160 CZ ARG A 10 -17.303 -1.552 -8.268 1.00 0.00 C ATOM 161 NH1 ARG A 10 -17.386 -0.273 -8.018 1.00 0.00 N ATOM 162 NH2 ARG A 10 -17.666 -2.013 -9.435 1.00 0.00 N ATOM 0 H ARG A 10 -15.102 -4.472 -2.757 1.00 0.00 H new ATOM 0 HA ARG A 10 -17.324 -2.738 -3.370 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -15.887 -5.018 -4.793 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -17.298 -4.241 -5.482 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -15.046 -2.480 -4.480 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -14.820 -3.325 -5.999 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -17.324 -1.674 -5.422 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -15.888 -0.963 -6.130 1.00 0.00 H new ATOM 0 HE ARG A 10 -16.783 -3.380 -7.544 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -17.102 0.088 -7.107 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -17.735 0.365 -8.733 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -17.601 -3.012 -9.632 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -18.015 -1.374 -10.150 1.00 0.00 H new ATOM 176 N LEU A 11 -17.789 -5.923 -2.656 1.00 0.00 N ATOM 177 CA LEU A 11 -18.791 -6.907 -2.300 1.00 0.00 C ATOM 178 C LEU A 11 -19.189 -6.762 -0.835 1.00 0.00 C ATOM 179 O LEU A 11 -20.372 -6.673 -0.507 1.00 0.00 O ATOM 180 CB LEU A 11 -18.228 -8.307 -2.549 1.00 0.00 C ATOM 181 CG LEU A 11 -18.334 -8.659 -4.039 1.00 0.00 C ATOM 182 CD1 LEU A 11 -17.338 -9.772 -4.371 1.00 0.00 C ATOM 183 CD2 LEU A 11 -19.754 -9.137 -4.366 1.00 0.00 C ATOM 0 H LEU A 11 -16.827 -6.253 -2.577 1.00 0.00 H new ATOM 0 HA LEU A 11 -19.678 -6.750 -2.913 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -17.187 -8.351 -2.230 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -18.775 -9.039 -1.954 1.00 0.00 H new ATOM 0 HG LEU A 11 -18.108 -7.772 -4.631 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -17.412 -10.023 -5.429 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -16.326 -9.433 -4.149 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -17.565 -10.654 -3.772 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -19.820 -9.384 -5.426 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -19.986 -10.021 -3.772 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -20.467 -8.346 -4.133 1.00 0.00 H new ATOM 195 N PHE A 12 -18.190 -6.742 0.042 1.00 0.00 N ATOM 196 CA PHE A 12 -18.440 -6.611 1.474 1.00 0.00 C ATOM 197 C PHE A 12 -18.382 -5.144 1.894 1.00 0.00 C ATOM 198 O PHE A 12 -18.379 -4.835 3.086 1.00 0.00 O ATOM 199 CB PHE A 12 -17.397 -7.424 2.260 1.00 0.00 C ATOM 200 CG PHE A 12 -18.094 -8.385 3.196 1.00 0.00 C ATOM 201 CD1 PHE A 12 -18.649 -9.569 2.696 1.00 0.00 C ATOM 202 CD2 PHE A 12 -18.187 -8.092 4.562 1.00 0.00 C ATOM 203 CE1 PHE A 12 -19.297 -10.460 3.560 1.00 0.00 C ATOM 204 CE2 PHE A 12 -18.834 -8.982 5.427 1.00 0.00 C ATOM 205 CZ PHE A 12 -19.389 -10.166 4.926 1.00 0.00 C ATOM 0 H PHE A 12 -17.205 -6.814 -0.212 1.00 0.00 H new ATOM 0 HA PHE A 12 -19.436 -6.995 1.693 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -16.757 -7.974 1.570 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -16.752 -6.753 2.827 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -18.577 -9.795 1.642 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -17.759 -7.179 4.948 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -19.725 -11.373 3.173 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -18.905 -8.756 6.481 1.00 0.00 H new ATOM 0 HZ PHE A 12 -19.888 -10.853 5.593 1.00 0.00 H new HETATM 215 N NH2 A 13 -18.336 -4.216 0.979 1.00 0.00 N TER 218 NH2 A 13