USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 85 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.0021) USER MOD ----------------------------------------------------------------- ATOM 35 N ARG A 3 6.089 17.813 -9.861 1.00 0.00 N ATOM 36 CA ARG A 3 6.973 18.821 -9.374 1.00 0.00 C ATOM 37 C ARG A 3 7.734 18.262 -8.241 1.00 0.00 C ATOM 38 O ARG A 3 8.962 18.305 -8.196 1.00 0.00 O ATOM 39 CB ARG A 3 6.218 20.055 -8.891 1.00 0.00 C ATOM 40 CG ARG A 3 7.137 21.105 -8.272 1.00 0.00 C ATOM 41 CD ARG A 3 6.411 22.422 -8.012 1.00 0.00 C ATOM 42 NE ARG A 3 7.347 23.346 -7.303 1.00 0.00 N ATOM 43 CZ ARG A 3 7.002 24.652 -7.094 1.00 0.00 C ATOM 44 NH1 ARG A 3 5.796 25.119 -7.527 1.00 0.00 N ATOM 45 NH2 ARG A 3 7.866 25.486 -6.450 1.00 0.00 N ATOM 0 HA ARG A 3 7.630 19.124 -10.189 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.680 20.498 -9.729 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.471 19.754 -8.157 1.00 0.00 H new ATOM 0 HG2 ARG A 3 7.542 20.724 -7.335 1.00 0.00 H new ATOM 0 HG3 ARG A 3 7.983 21.283 -8.936 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.081 22.865 -8.952 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.519 22.251 -7.410 1.00 0.00 H new ATOM 0 HE ARG A 3 8.248 23.000 -6.973 1.00 0.00 H new ATOM 0 HH11 ARG A 3 5.150 24.493 -8.008 1.00 0.00 H new ATOM 0 HH12 ARG A 3 5.540 26.094 -7.370 1.00 0.00 H new ATOM 0 HH21 ARG A 3 8.767 25.135 -6.126 1.00 0.00 H new ATOM 0 HH22 ARG A 3 7.612 26.461 -6.292 1.00 0.00 H new ATOM 59 N LEU A 4 6.989 17.721 -7.294 1.00 0.00 N ATOM 60 CA LEU A 4 7.562 17.127 -6.139 1.00 0.00 C ATOM 61 C LEU A 4 8.264 15.895 -6.607 1.00 0.00 C ATOM 62 O LEU A 4 9.330 15.542 -6.116 1.00 0.00 O ATOM 63 CB LEU A 4 6.485 16.713 -5.119 1.00 0.00 C ATOM 64 CG LEU A 4 5.237 17.615 -5.120 1.00 0.00 C ATOM 65 CD1 LEU A 4 4.287 17.276 -6.293 1.00 0.00 C ATOM 66 CD2 LEU A 4 4.503 17.512 -3.773 1.00 0.00 C ATOM 0 H LEU A 4 5.970 17.690 -7.321 1.00 0.00 H new ATOM 0 HA LEU A 4 8.228 17.838 -5.650 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.179 15.688 -5.326 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.924 16.719 -4.121 1.00 0.00 H new ATOM 0 HG LEU A 4 5.569 18.644 -5.260 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.418 17.934 -6.259 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.812 17.416 -7.238 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.961 16.239 -6.209 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.623 18.155 -3.788 1.00 0.00 H new ATOM 0 HD22 LEU A 4 4.196 16.480 -3.604 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.169 17.828 -2.970 1.00 0.00 H new ATOM 78 N SER A 5 7.666 15.240 -7.618 1.00 0.00 N ATOM 79 CA SER A 5 8.218 14.021 -8.169 1.00 0.00 C ATOM 80 C SER A 5 8.277 12.968 -7.081 1.00 0.00 C ATOM 81 O SER A 5 7.241 12.493 -6.620 1.00 0.00 O ATOM 82 CB SER A 5 9.622 14.208 -8.794 1.00 0.00 C ATOM 83 OG SER A 5 9.995 13.053 -9.536 1.00 0.00 O ATOM 0 H SER A 5 6.800 15.547 -8.061 1.00 0.00 H new ATOM 0 HA SER A 5 7.560 13.708 -8.980 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.623 15.082 -9.445 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.354 14.395 -8.009 1.00 0.00 H new ATOM 0 HG SER A 5 10.884 13.188 -9.926 1.00 0.00 H new ATOM 104 N PHE A 7 9.825 13.629 -4.342 1.00 0.00 N ATOM 105 CA PHE A 7 10.153 14.544 -3.291 1.00 0.00 C ATOM 106 C PHE A 7 10.720 13.879 -2.073 1.00 0.00 C ATOM 107 O PHE A 7 11.888 13.493 -2.033 1.00 0.00 O ATOM 108 CB PHE A 7 8.906 15.369 -2.894 1.00 0.00 C ATOM 109 CG PHE A 7 7.606 14.651 -2.838 1.00 0.00 C ATOM 110 CD1 PHE A 7 6.923 14.579 -1.656 1.00 0.00 C ATOM 111 CD2 PHE A 7 7.044 14.107 -3.959 1.00 0.00 C ATOM 112 CE1 PHE A 7 5.712 13.987 -1.593 1.00 0.00 C ATOM 113 CE2 PHE A 7 5.828 13.505 -3.897 1.00 0.00 C ATOM 114 CZ PHE A 7 5.161 13.452 -2.704 1.00 0.00 C ATOM 0 HA PHE A 7 10.932 15.195 -3.688 1.00 0.00 H new ATOM 0 HB2 PHE A 7 9.091 15.810 -1.915 1.00 0.00 H new ATOM 0 HB3 PHE A 7 8.807 16.193 -3.601 1.00 0.00 H new ATOM 0 HD1 PHE A 7 7.358 15.001 -0.762 1.00 0.00 H new ATOM 0 HD2 PHE A 7 7.571 14.156 -4.901 1.00 0.00 H new ATOM 0 HE1 PHE A 7 5.183 13.941 -0.653 1.00 0.00 H new ATOM 0 HE2 PHE A 7 5.391 13.071 -4.784 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.191 12.981 -2.650 1.00 0.00 H new ATOM 124 N PHE A 8 9.896 13.812 -1.029 1.00 0.00 N ATOM 125 CA PHE A 8 10.313 13.219 0.218 1.00 0.00 C ATOM 126 C PHE A 8 9.291 12.167 0.503 1.00 0.00 C ATOM 127 O PHE A 8 9.188 11.634 1.604 1.00 0.00 O ATOM 128 CB PHE A 8 10.350 14.263 1.360 1.00 0.00 C ATOM 129 CG PHE A 8 10.034 15.530 0.770 1.00 0.00 C ATOM 130 CD1 PHE A 8 8.754 15.950 0.757 1.00 0.00 C ATOM 131 CD2 PHE A 8 10.983 16.171 0.037 1.00 0.00 C ATOM 132 CE1 PHE A 8 8.399 16.989 0.010 1.00 0.00 C ATOM 133 CE2 PHE A 8 10.641 17.247 -0.681 1.00 0.00 C ATOM 134 CZ PHE A 8 9.334 17.643 -0.705 1.00 0.00 C ATOM 0 H PHE A 8 8.939 14.164 -1.032 1.00 0.00 H new ATOM 0 HA PHE A 8 11.322 12.813 0.150 1.00 0.00 H new ATOM 0 HB2 PHE A 8 9.632 14.009 2.140 1.00 0.00 H new ATOM 0 HB3 PHE A 8 11.334 14.289 1.829 1.00 0.00 H new ATOM 0 HD1 PHE A 8 8.014 15.440 1.356 1.00 0.00 H new ATOM 0 HD2 PHE A 8 12.003 15.815 0.034 1.00 0.00 H new ATOM 0 HE1 PHE A 8 7.368 17.307 -0.024 1.00 0.00 H new ATOM 0 HE2 PHE A 8 11.389 17.795 -1.235 1.00 0.00 H new ATOM 0 HZ PHE A 8 9.046 18.493 -1.306 1.00 0.00 H new ATOM 144 N ARG A 9 8.501 11.885 -0.553 1.00 0.00 N ATOM 145 CA ARG A 9 7.437 10.900 -0.527 1.00 0.00 C ATOM 146 C ARG A 9 7.996 9.562 -0.149 1.00 0.00 C ATOM 147 O ARG A 9 7.326 8.769 0.509 1.00 0.00 O ATOM 148 CB ARG A 9 6.779 10.734 -1.908 1.00 0.00 C ATOM 149 CG ARG A 9 5.460 9.961 -1.859 1.00 0.00 C ATOM 150 CD ARG A 9 4.702 10.018 -3.191 1.00 0.00 C ATOM 151 NE ARG A 9 5.460 9.219 -4.201 1.00 0.00 N ATOM 152 CZ ARG A 9 5.022 9.145 -5.493 1.00 0.00 C ATOM 153 NH1 ARG A 9 3.882 9.793 -5.868 1.00 0.00 N ATOM 154 NH2 ARG A 9 5.727 8.419 -6.408 1.00 0.00 N ATOM 0 H ARG A 9 8.598 12.351 -1.455 1.00 0.00 H new ATOM 0 HA ARG A 9 6.698 11.250 0.194 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.599 11.719 -2.338 1.00 0.00 H new ATOM 0 HB3 ARG A 9 7.471 10.217 -2.573 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.660 8.921 -1.602 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.831 10.370 -1.068 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.695 9.620 -3.071 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.599 11.051 -3.525 1.00 0.00 H new ATOM 0 HE ARG A 9 6.309 8.726 -3.924 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.354 10.334 -5.183 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.557 9.736 -6.833 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.579 7.933 -6.127 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.402 8.362 -7.373 1.00 0.00 H new ATOM 168 N ASN A 10 9.247 9.273 -0.574 1.00 0.00 N ATOM 169 CA ASN A 10 9.859 8.001 -0.264 1.00 0.00 C ATOM 170 C ASN A 10 9.935 7.860 1.234 1.00 0.00 C ATOM 171 O ASN A 10 9.954 6.748 1.756 1.00 0.00 O ATOM 172 CB ASN A 10 11.274 7.854 -0.855 1.00 0.00 C ATOM 173 CG ASN A 10 11.237 7.697 -2.372 1.00 0.00 C ATOM 174 OD1 ASN A 10 10.702 6.716 -2.886 1.00 0.00 O ATOM 175 ND2 ASN A 10 11.808 8.693 -3.112 1.00 0.00 N ATOM 0 H ASN A 10 9.829 9.905 -1.123 1.00 0.00 H new ATOM 0 HA ASN A 10 9.243 7.221 -0.711 1.00 0.00 H new ATOM 0 HB2 ASN A 10 11.870 8.728 -0.594 1.00 0.00 H new ATOM 0 HB3 ASN A 10 11.766 6.988 -0.411 1.00 0.00 H new ATOM 0 HD21 ASN A 10 11.801 8.640 -4.131 1.00 0.00 H new ATOM 0 HD22 ASN A 10 12.242 9.490 -2.646 1.00 0.00 H new ATOM 181 N PHE A 11 9.992 8.999 1.962 1.00 0.00 N ATOM 182 CA PHE A 11 10.022 8.942 3.398 1.00 0.00 C ATOM 183 C PHE A 11 8.591 9.035 3.858 1.00 0.00 C ATOM 184 O PHE A 11 8.035 8.058 4.353 1.00 0.00 O ATOM 185 CB PHE A 11 10.828 10.087 4.045 1.00 0.00 C ATOM 186 CG PHE A 11 12.281 10.063 3.696 1.00 0.00 C ATOM 187 CD1 PHE A 11 12.762 10.820 2.649 1.00 0.00 C ATOM 188 CD2 PHE A 11 13.160 9.282 4.416 1.00 0.00 C ATOM 189 CE1 PHE A 11 14.099 10.796 2.327 1.00 0.00 C ATOM 190 CE2 PHE A 11 14.497 9.259 4.094 1.00 0.00 C ATOM 191 CZ PHE A 11 14.965 10.016 3.050 1.00 0.00 C ATOM 0 H PHE A 11 10.017 9.939 1.567 1.00 0.00 H new ATOM 0 HA PHE A 11 10.514 8.017 3.699 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.403 11.041 3.733 1.00 0.00 H new ATOM 0 HB3 PHE A 11 10.721 10.029 5.128 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.084 11.436 2.077 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.796 8.684 5.239 1.00 0.00 H new ATOM 0 HE1 PHE A 11 14.467 11.392 1.505 1.00 0.00 H new ATOM 0 HE2 PHE A 11 15.179 8.645 4.663 1.00 0.00 H new ATOM 0 HZ PHE A 11 16.015 9.998 2.798 1.00 0.00 H new ATOM 201 N ILE A 12 7.956 10.228 3.686 1.00 0.00 N ATOM 202 CA ILE A 12 6.575 10.405 4.079 1.00 0.00 C ATOM 203 C ILE A 12 6.138 11.735 3.588 1.00 0.00 C ATOM 204 O ILE A 12 4.967 11.921 3.294 1.00 0.00 O ATOM 205 CB ILE A 12 6.284 10.365 5.569 1.00 0.00 C ATOM 206 CG1 ILE A 12 7.541 10.566 6.448 1.00 0.00 C ATOM 207 CG2 ILE A 12 5.585 9.031 5.880 1.00 0.00 C ATOM 208 CD1 ILE A 12 8.100 11.992 6.390 1.00 0.00 C ATOM 0 H ILE A 12 8.392 11.056 3.281 1.00 0.00 H new ATOM 0 HA ILE A 12 6.043 9.556 3.649 1.00 0.00 H new ATOM 0 HB ILE A 12 5.635 11.205 5.818 1.00 0.00 H new ATOM 0 HG12 ILE A 12 7.296 10.321 7.481 1.00 0.00 H new ATOM 0 HG13 ILE A 12 8.314 9.867 6.129 1.00 0.00 H new ATOM 0 HG21 ILE A 12 5.364 8.976 6.946 1.00 0.00 H new ATOM 0 HG22 ILE A 12 4.656 8.966 5.313 1.00 0.00 H new ATOM 0 HG23 ILE A 12 6.239 8.204 5.602 1.00 0.00 H new ATOM 0 HD11 ILE A 12 8.980 12.064 7.029 1.00 0.00 H new ATOM 0 HD12 ILE A 12 8.376 12.233 5.363 1.00 0.00 H new ATOM 0 HD13 ILE A 12 7.342 12.694 6.737 1.00 0.00 H new