USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 106 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 NoAdj-H: A 10 ASNHD21 : A 10 ASN ND2 : A 6 LYS CE :(H bumps) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N ARG A 3 6.649 2.425 9.847 1.00 0.00 N ATOM 36 CA ARG A 3 7.226 3.707 9.493 1.00 0.00 C ATOM 37 C ARG A 3 8.721 3.570 9.511 1.00 0.00 C ATOM 38 O ARG A 3 9.437 4.466 9.089 1.00 0.00 O ATOM 39 CB ARG A 3 6.845 4.862 10.446 1.00 0.00 C ATOM 40 CG ARG A 3 7.267 6.236 9.901 1.00 0.00 C ATOM 41 CD ARG A 3 6.716 7.399 10.733 1.00 0.00 C ATOM 42 NE ARG A 3 7.217 8.683 10.143 1.00 0.00 N ATOM 43 CZ ARG A 3 6.594 9.242 9.060 1.00 0.00 C ATOM 44 NH1 ARG A 3 5.492 8.651 8.515 1.00 0.00 N ATOM 45 NH2 ARG A 3 7.079 10.400 8.525 1.00 0.00 N ATOM 0 HA ARG A 3 6.831 3.964 8.510 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.767 4.854 10.609 1.00 0.00 H new ATOM 0 HB3 ARG A 3 7.315 4.699 11.416 1.00 0.00 H new ATOM 0 HG2 ARG A 3 8.355 6.295 9.879 1.00 0.00 H new ATOM 0 HG3 ARG A 3 6.921 6.336 8.872 1.00 0.00 H new ATOM 0 HD2 ARG A 3 5.626 7.382 10.733 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.037 7.308 11.771 1.00 0.00 H new ATOM 0 HE ARG A 3 8.029 9.144 10.552 1.00 0.00 H new ATOM 0 HH11 ARG A 3 5.127 7.786 8.915 1.00 0.00 H new ATOM 0 HH12 ARG A 3 5.033 9.074 7.708 1.00 0.00 H new ATOM 0 HH21 ARG A 3 7.902 10.845 8.932 1.00 0.00 H new ATOM 0 HH22 ARG A 3 6.619 10.821 7.718 1.00 0.00 H new ATOM 59 N LEU A 4 9.233 2.425 10.013 1.00 0.00 N ATOM 60 CA LEU A 4 10.667 2.214 10.063 1.00 0.00 C ATOM 61 C LEU A 4 11.232 2.371 8.675 1.00 0.00 C ATOM 62 O LEU A 4 12.389 2.762 8.510 1.00 0.00 O ATOM 63 CB LEU A 4 11.064 0.824 10.605 1.00 0.00 C ATOM 64 CG LEU A 4 11.961 0.914 11.851 1.00 0.00 C ATOM 65 CD1 LEU A 4 13.341 1.498 11.503 1.00 0.00 C ATOM 66 CD2 LEU A 4 11.285 1.715 12.977 1.00 0.00 C ATOM 0 H LEU A 4 8.673 1.655 10.379 1.00 0.00 H new ATOM 0 HA LEU A 4 11.073 2.955 10.752 1.00 0.00 H new ATOM 0 HB2 LEU A 4 10.163 0.262 10.849 1.00 0.00 H new ATOM 0 HB3 LEU A 4 11.585 0.268 9.825 1.00 0.00 H new ATOM 0 HG LEU A 4 12.112 -0.101 12.218 1.00 0.00 H new ATOM 0 HD11 LEU A 4 13.952 1.549 12.404 1.00 0.00 H new ATOM 0 HD12 LEU A 4 13.831 0.860 10.768 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.219 2.499 11.090 1.00 0.00 H new ATOM 0 HD21 LEU A 4 11.948 1.758 13.841 1.00 0.00 H new ATOM 0 HD22 LEU A 4 11.076 2.727 12.629 1.00 0.00 H new ATOM 0 HD23 LEU A 4 10.351 1.229 13.259 1.00 0.00 H new ATOM 78 N SER A 5 10.422 2.066 7.635 1.00 0.00 N ATOM 79 CA SER A 5 10.879 2.236 6.278 1.00 0.00 C ATOM 80 C SER A 5 10.677 3.687 5.951 1.00 0.00 C ATOM 81 O SER A 5 9.827 4.047 5.140 1.00 0.00 O ATOM 82 CB SER A 5 10.094 1.394 5.253 1.00 0.00 C ATOM 83 OG SER A 5 10.463 0.024 5.360 1.00 0.00 O ATOM 0 H SER A 5 9.471 1.709 7.728 1.00 0.00 H new ATOM 0 HA SER A 5 11.917 1.909 6.215 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.023 1.505 5.424 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.295 1.755 4.244 1.00 0.00 H new ATOM 0 HG SER A 5 9.958 -0.503 4.706 1.00 0.00 H new ATOM 89 N LYS A 6 11.478 4.553 6.608 1.00 0.00 N ATOM 90 CA LYS A 6 11.368 5.978 6.412 1.00 0.00 C ATOM 91 C LYS A 6 12.742 6.523 6.326 1.00 0.00 C ATOM 92 O LYS A 6 13.117 7.183 5.362 1.00 0.00 O ATOM 93 CB LYS A 6 10.677 6.671 7.608 1.00 0.00 C ATOM 94 CG LYS A 6 11.018 8.168 7.778 1.00 0.00 C ATOM 95 CD LYS A 6 10.887 8.984 6.487 1.00 0.00 C ATOM 96 CE LYS A 6 11.664 10.310 6.546 1.00 0.00 C ATOM 0 H LYS A 6 12.199 4.272 7.272 1.00 0.00 H new ATOM 0 HA LYS A 6 10.780 6.159 5.512 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.598 6.570 7.494 1.00 0.00 H new ATOM 0 HB3 LYS A 6 10.951 6.145 8.522 1.00 0.00 H new ATOM 0 HG2 LYS A 6 10.362 8.597 8.536 1.00 0.00 H new ATOM 0 HG3 LYS A 6 12.038 8.258 8.152 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.250 8.391 5.648 1.00 0.00 H new ATOM 0 HD3 LYS A 6 9.834 9.192 6.298 1.00 0.00 H new ATOM 107 N PHE A 7 13.531 6.212 7.349 1.00 0.00 N ATOM 108 CA PHE A 7 14.867 6.696 7.450 1.00 0.00 C ATOM 109 C PHE A 7 15.631 6.388 6.191 1.00 0.00 C ATOM 110 O PHE A 7 16.390 7.225 5.708 1.00 0.00 O ATOM 111 CB PHE A 7 15.553 6.001 8.604 1.00 0.00 C ATOM 112 CG PHE A 7 14.841 6.174 9.873 1.00 0.00 C ATOM 113 CD1 PHE A 7 14.071 5.145 10.357 1.00 0.00 C ATOM 114 CD2 PHE A 7 14.916 7.355 10.565 1.00 0.00 C ATOM 115 CE1 PHE A 7 13.386 5.292 11.517 1.00 0.00 C ATOM 116 CE2 PHE A 7 14.229 7.499 11.734 1.00 0.00 C ATOM 117 CZ PHE A 7 13.466 6.464 12.201 1.00 0.00 C ATOM 0 H PHE A 7 13.244 5.614 8.124 1.00 0.00 H new ATOM 0 HA PHE A 7 14.841 7.775 7.605 1.00 0.00 H new ATOM 0 HB2 PHE A 7 15.639 4.937 8.383 1.00 0.00 H new ATOM 0 HB3 PHE A 7 16.567 6.389 8.705 1.00 0.00 H new ATOM 0 HD1 PHE A 7 14.011 4.215 9.811 1.00 0.00 H new ATOM 0 HD2 PHE A 7 15.517 8.168 10.186 1.00 0.00 H new ATOM 0 HE1 PHE A 7 12.780 4.482 11.896 1.00 0.00 H new ATOM 0 HE2 PHE A 7 14.287 8.424 12.288 1.00 0.00 H new ATOM 0 HZ PHE A 7 12.920 6.580 13.126 1.00 0.00 H new ATOM 127 N PHE A 8 15.449 5.175 5.619 1.00 0.00 N ATOM 128 CA PHE A 8 16.163 4.850 4.411 1.00 0.00 C ATOM 129 C PHE A 8 15.271 5.096 3.230 1.00 0.00 C ATOM 130 O PHE A 8 15.743 5.151 2.101 1.00 0.00 O ATOM 131 CB PHE A 8 16.691 3.408 4.349 1.00 0.00 C ATOM 132 CG PHE A 8 15.925 2.459 5.188 1.00 0.00 C ATOM 133 CD1 PHE A 8 14.889 1.730 4.656 1.00 0.00 C ATOM 134 CD2 PHE A 8 16.242 2.311 6.516 1.00 0.00 C ATOM 135 CE1 PHE A 8 14.181 0.863 5.444 1.00 0.00 C ATOM 136 CE2 PHE A 8 15.537 1.447 7.302 1.00 0.00 C ATOM 137 CZ PHE A 8 14.505 0.720 6.770 1.00 0.00 C ATOM 0 H PHE A 8 14.833 4.444 5.975 1.00 0.00 H new ATOM 0 HA PHE A 8 17.041 5.495 4.398 1.00 0.00 H new ATOM 0 HB2 PHE A 8 16.668 3.066 3.314 1.00 0.00 H new ATOM 0 HB3 PHE A 8 17.734 3.398 4.664 1.00 0.00 H new ATOM 0 HD1 PHE A 8 14.632 1.841 3.613 1.00 0.00 H new ATOM 0 HD2 PHE A 8 17.054 2.882 6.941 1.00 0.00 H new ATOM 0 HE1 PHE A 8 13.367 0.291 5.022 1.00 0.00 H new ATOM 0 HE2 PHE A 8 15.793 1.336 8.345 1.00 0.00 H new ATOM 0 HZ PHE A 8 13.948 0.036 7.393 1.00 0.00 H new ATOM 147 N ARG A 9 13.950 5.247 3.459 1.00 0.00 N ATOM 148 CA ARG A 9 13.041 5.512 2.372 1.00 0.00 C ATOM 149 C ARG A 9 13.346 6.883 1.851 1.00 0.00 C ATOM 150 O ARG A 9 13.343 7.119 0.644 1.00 0.00 O ATOM 151 CB ARG A 9 11.571 5.471 2.796 1.00 0.00 C ATOM 152 CG ARG A 9 10.627 5.548 1.602 1.00 0.00 C ATOM 153 CD ARG A 9 10.197 6.978 1.310 1.00 0.00 C ATOM 154 NE ARG A 9 9.104 6.952 0.293 1.00 0.00 N ATOM 155 CZ ARG A 9 8.545 8.119 -0.147 1.00 0.00 C ATOM 156 NH1 ARG A 9 8.987 9.315 0.339 1.00 0.00 N ATOM 157 NH2 ARG A 9 7.547 8.084 -1.076 1.00 0.00 N ATOM 0 H ARG A 9 13.513 5.188 4.379 1.00 0.00 H new ATOM 0 HA ARG A 9 13.180 4.736 1.619 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.380 4.552 3.350 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.366 6.300 3.473 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.118 5.130 0.723 1.00 0.00 H new ATOM 0 HG3 ARG A 9 9.746 4.936 1.796 1.00 0.00 H new ATOM 0 HD2 ARG A 9 9.852 7.463 2.223 1.00 0.00 H new ATOM 0 HD3 ARG A 9 11.042 7.559 0.941 1.00 0.00 H new ATOM 0 HE ARG A 9 8.773 6.060 -0.075 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.735 9.339 1.032 1.00 0.00 H new ATOM 0 HH12 ARG A 9 8.569 10.185 0.010 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.220 7.189 -1.440 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.127 8.953 -1.407 1.00 0.00 H new ATOM 171 N ASN A 10 13.628 7.823 2.779 1.00 0.00 N ATOM 172 CA ASN A 10 13.943 9.173 2.401 1.00 0.00 C ATOM 173 C ASN A 10 15.181 9.134 1.553 1.00 0.00 C ATOM 174 O ASN A 10 15.312 9.905 0.603 1.00 0.00 O ATOM 175 CB ASN A 10 14.176 10.096 3.614 1.00 0.00 C ATOM 176 CG ASN A 10 12.876 10.334 4.377 1.00 0.00 C ATOM 177 OD1 ASN A 10 11.853 10.668 3.781 1.00 0.00 O ATOM 178 ND2 ASN A 10 12.909 10.146 5.729 1.00 0.00 N ATOM 0 H ASN A 10 13.638 7.650 3.784 1.00 0.00 H new ATOM 0 HA ASN A 10 13.093 9.585 1.857 1.00 0.00 H new ATOM 0 HB2 ASN A 10 14.916 9.649 4.279 1.00 0.00 H new ATOM 0 HB3 ASN A 10 14.584 11.049 3.277 1.00 0.00 H new ATOM 0 HD22 ASN A 10 13.779 9.869 6.184 1.00 0.00 H new ATOM 184 N PHE A 11 16.143 8.239 1.895 1.00 0.00 N ATOM 185 CA PHE A 11 17.334 8.121 1.093 1.00 0.00 C ATOM 186 C PHE A 11 16.916 7.564 -0.244 1.00 0.00 C ATOM 187 O PHE A 11 17.194 8.167 -1.278 1.00 0.00 O ATOM 188 CB PHE A 11 18.401 7.184 1.706 1.00 0.00 C ATOM 189 CG PHE A 11 19.286 7.871 2.692 1.00 0.00 C ATOM 190 CD1 PHE A 11 19.257 7.532 4.028 1.00 0.00 C ATOM 191 CD2 PHE A 11 20.142 8.866 2.275 1.00 0.00 C ATOM 192 CE1 PHE A 11 20.072 8.177 4.928 1.00 0.00 C ATOM 193 CE2 PHE A 11 20.957 9.508 3.174 1.00 0.00 C ATOM 194 CZ PHE A 11 20.922 9.166 4.501 1.00 0.00 C ATOM 0 H PHE A 11 16.099 7.616 2.701 1.00 0.00 H new ATOM 0 HA PHE A 11 17.791 9.108 1.020 1.00 0.00 H new ATOM 0 HB2 PHE A 11 17.903 6.347 2.195 1.00 0.00 H new ATOM 0 HB3 PHE A 11 19.013 6.767 0.906 1.00 0.00 H new ATOM 0 HD1 PHE A 11 18.590 6.755 4.370 1.00 0.00 H new ATOM 0 HD2 PHE A 11 20.172 9.144 1.232 1.00 0.00 H new ATOM 0 HE1 PHE A 11 20.043 7.905 5.973 1.00 0.00 H new ATOM 0 HE2 PHE A 11 21.627 10.284 2.835 1.00 0.00 H new ATOM 0 HZ PHE A 11 21.561 9.673 5.208 1.00 0.00 H new ATOM 204 N ILE A 12 16.213 6.395 -0.230 1.00 0.00 N ATOM 205 CA ILE A 12 15.725 5.782 -1.440 1.00 0.00 C ATOM 206 C ILE A 12 15.336 4.368 -1.110 1.00 0.00 C ATOM 207 O ILE A 12 16.056 3.645 -0.423 1.00 0.00 O ATOM 208 CB ILE A 12 16.720 5.742 -2.587 1.00 0.00 C ATOM 209 CG1 ILE A 12 16.158 4.940 -3.773 1.00 0.00 C ATOM 210 CG2 ILE A 12 18.056 5.150 -2.088 1.00 0.00 C ATOM 211 CD1 ILE A 12 14.970 5.631 -4.448 1.00 0.00 C ATOM 0 H ILE A 12 15.986 5.880 0.621 1.00 0.00 H new ATOM 0 HA ILE A 12 14.893 6.396 -1.784 1.00 0.00 H new ATOM 0 HB ILE A 12 16.899 6.757 -2.942 1.00 0.00 H new ATOM 0 HG12 ILE A 12 16.948 4.786 -4.508 1.00 0.00 H new ATOM 0 HG13 ILE A 12 15.849 3.954 -3.425 1.00 0.00 H new ATOM 0 HG21 ILE A 12 18.771 5.121 -2.910 1.00 0.00 H new ATOM 0 HG22 ILE A 12 18.452 5.772 -1.285 1.00 0.00 H new ATOM 0 HG23 ILE A 12 17.890 4.139 -1.716 1.00 0.00 H new ATOM 0 HD11 ILE A 12 14.616 5.019 -5.277 1.00 0.00 H new ATOM 0 HD12 ILE A 12 14.166 5.761 -3.724 1.00 0.00 H new ATOM 0 HD13 ILE A 12 15.281 6.606 -4.824 1.00 0.00 H new ATOM 223 N LEU A 13 14.152 3.953 -1.603 1.00 0.00 N ATOM 224 CA LEU A 13 13.687 2.615 -1.393 1.00 0.00 C ATOM 225 C LEU A 13 13.101 2.163 -2.690 1.00 0.00 C ATOM 226 O LEU A 13 12.468 2.935 -3.408 1.00 0.00 O ATOM 227 CB LEU A 13 12.605 2.479 -0.302 1.00 0.00 C ATOM 228 CG LEU A 13 13.173 1.977 1.034 1.00 0.00 C ATOM 229 CD1 LEU A 13 12.114 2.041 2.142 1.00 0.00 C ATOM 230 CD2 LEU A 13 13.749 0.555 0.897 1.00 0.00 C ATOM 0 H LEU A 13 13.520 4.542 -2.145 1.00 0.00 H new ATOM 0 HA LEU A 13 14.533 2.017 -1.054 1.00 0.00 H new ATOM 0 HB2 LEU A 13 12.126 3.446 -0.148 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.832 1.791 -0.645 1.00 0.00 H new ATOM 0 HG LEU A 13 13.992 2.639 1.316 1.00 0.00 H new ATOM 0 HD11 LEU A 13 12.543 1.680 3.077 1.00 0.00 H new ATOM 0 HD12 LEU A 13 11.782 3.071 2.269 1.00 0.00 H new ATOM 0 HD13 LEU A 13 11.263 1.417 1.868 1.00 0.00 H new ATOM 0 HD21 LEU A 13 14.143 0.228 1.859 1.00 0.00 H new ATOM 0 HD22 LEU A 13 12.962 -0.127 0.577 1.00 0.00 H new ATOM 0 HD23 LEU A 13 14.550 0.557 0.158 1.00 0.00 H new