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 41:sc= 0.396 USER MOD ----------------------------------------------------------------- ATOM 35 N ARG A 3 6.444 2.818 9.787 1.00 0.00 N ATOM 36 CA ARG A 3 7.100 4.070 9.456 1.00 0.00 C ATOM 37 C ARG A 3 8.573 3.902 9.688 1.00 0.00 C ATOM 38 O ARG A 3 9.372 4.741 9.292 1.00 0.00 O ATOM 39 CB ARG A 3 6.624 5.282 10.287 1.00 0.00 C ATOM 40 CG ARG A 3 7.136 6.615 9.719 1.00 0.00 C ATOM 41 CD ARG A 3 6.522 7.831 10.421 1.00 0.00 C ATOM 42 NE ARG A 3 5.054 7.846 10.150 1.00 0.00 N ATOM 43 CZ ARG A 3 4.255 8.791 10.728 1.00 0.00 C ATOM 44 NH1 ARG A 3 4.796 9.731 11.557 1.00 0.00 N ATOM 45 NH2 ARG A 3 2.915 8.794 10.475 1.00 0.00 N ATOM 0 HA ARG A 3 6.850 4.284 8.417 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.534 5.296 10.314 1.00 0.00 H new ATOM 0 HB3 ARG A 3 6.967 5.172 11.316 1.00 0.00 H new ATOM 0 HG2 ARG A 3 8.221 6.654 9.816 1.00 0.00 H new ATOM 0 HG3 ARG A 3 6.909 6.663 8.654 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.708 7.782 11.494 1.00 0.00 H new ATOM 0 HD3 ARG A 3 6.983 8.750 10.059 1.00 0.00 H new ATOM 0 HE ARG A 3 4.645 7.147 9.530 1.00 0.00 H new ATOM 0 HH11 ARG A 3 5.798 9.728 11.746 1.00 0.00 H new ATOM 0 HH12 ARG A 3 4.198 10.436 11.988 1.00 0.00 H new ATOM 0 HH21 ARG A 3 2.511 8.092 9.855 1.00 0.00 H new ATOM 0 HH22 ARG A 3 2.316 9.499 10.906 1.00 0.00 H new ATOM 59 N LEU A 4 8.973 2.799 10.355 1.00 0.00 N ATOM 60 CA LEU A 4 10.378 2.558 10.609 1.00 0.00 C ATOM 61 C LEU A 4 11.086 2.522 9.277 1.00 0.00 C ATOM 62 O LEU A 4 12.242 2.933 9.163 1.00 0.00 O ATOM 63 CB LEU A 4 10.643 1.228 11.348 1.00 0.00 C ATOM 64 CG LEU A 4 11.825 1.315 12.335 1.00 0.00 C ATOM 65 CD1 LEU A 4 13.153 1.585 11.609 1.00 0.00 C ATOM 66 CD2 LEU A 4 11.564 2.367 13.428 1.00 0.00 C ATOM 0 H LEU A 4 8.343 2.082 10.715 1.00 0.00 H new ATOM 0 HA LEU A 4 10.744 3.357 11.254 1.00 0.00 H new ATOM 0 HB2 LEU A 4 9.744 0.934 11.890 1.00 0.00 H new ATOM 0 HB3 LEU A 4 10.844 0.445 10.616 1.00 0.00 H new ATOM 0 HG LEU A 4 11.912 0.344 12.822 1.00 0.00 H new ATOM 0 HD11 LEU A 4 13.962 1.640 12.338 1.00 0.00 H new ATOM 0 HD12 LEU A 4 13.353 0.778 10.905 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.087 2.530 11.069 1.00 0.00 H new ATOM 0 HD21 LEU A 4 12.415 2.404 14.108 1.00 0.00 H new ATOM 0 HD22 LEU A 4 11.425 3.345 12.966 1.00 0.00 H new ATOM 0 HD23 LEU A 4 10.666 2.098 13.985 1.00 0.00 H new ATOM 78 N SER A 5 10.390 2.039 8.223 1.00 0.00 N ATOM 79 CA SER A 5 10.985 2.004 6.911 1.00 0.00 C ATOM 80 C SER A 5 10.813 3.382 6.335 1.00 0.00 C ATOM 81 O SER A 5 10.080 3.584 5.368 1.00 0.00 O ATOM 82 CB SER A 5 10.304 0.988 5.967 1.00 0.00 C ATOM 83 OG SER A 5 10.948 0.973 4.699 1.00 0.00 O ATOM 0 H SER A 5 9.437 1.680 8.274 1.00 0.00 H new ATOM 0 HA SER A 5 12.028 1.699 7.001 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.338 -0.007 6.410 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.252 1.246 5.844 1.00 0.00 H new ATOM 0 HG SER A 5 11.919 1.019 4.825 1.00 0.00 H new ATOM 89 N LYS A 6 11.505 4.369 6.945 1.00 0.00 N ATOM 90 CA LYS A 6 11.403 5.735 6.493 1.00 0.00 C ATOM 91 C LYS A 6 12.766 6.283 6.330 1.00 0.00 C ATOM 92 O LYS A 6 13.080 6.919 5.339 1.00 0.00 O ATOM 93 CB LYS A 6 10.729 6.667 7.507 1.00 0.00 C ATOM 94 CG LYS A 6 10.794 8.133 7.054 1.00 0.00 C ATOM 95 CD LYS A 6 11.754 9.001 7.874 1.00 0.00 C ATOM 96 CE LYS A 6 12.085 10.325 7.163 1.00 0.00 C ATOM 0 H LYS A 6 12.128 4.228 7.740 1.00 0.00 H new ATOM 0 HA LYS A 6 10.816 5.701 5.575 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.688 6.372 7.638 1.00 0.00 H new ATOM 0 HB3 LYS A 6 11.215 6.563 8.477 1.00 0.00 H new ATOM 0 HG2 LYS A 6 11.097 8.165 6.007 1.00 0.00 H new ATOM 0 HG3 LYS A 6 9.794 8.564 7.110 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.310 9.213 8.847 1.00 0.00 H new ATOM 0 HD3 LYS A 6 12.675 8.448 8.058 1.00 0.00 H new ATOM 107 N PHE A 7 13.605 6.049 7.332 1.00 0.00 N ATOM 108 CA PHE A 7 14.932 6.573 7.340 1.00 0.00 C ATOM 109 C PHE A 7 15.654 6.218 6.068 1.00 0.00 C ATOM 110 O PHE A 7 16.364 7.053 5.513 1.00 0.00 O ATOM 111 CB PHE A 7 15.686 5.987 8.509 1.00 0.00 C ATOM 112 CG PHE A 7 15.031 6.253 9.791 1.00 0.00 C ATOM 113 CD1 PHE A 7 14.312 5.254 10.399 1.00 0.00 C ATOM 114 CD2 PHE A 7 15.105 7.493 10.373 1.00 0.00 C ATOM 115 CE1 PHE A 7 13.675 5.490 11.572 1.00 0.00 C ATOM 116 CE2 PHE A 7 14.468 7.725 11.555 1.00 0.00 C ATOM 117 CZ PHE A 7 13.755 6.720 12.148 1.00 0.00 C ATOM 0 H PHE A 7 13.369 5.490 8.152 1.00 0.00 H new ATOM 0 HA PHE A 7 14.878 7.658 7.424 1.00 0.00 H new ATOM 0 HB2 PHE A 7 15.783 4.910 8.371 1.00 0.00 H new ATOM 0 HB3 PHE A 7 16.695 6.398 8.529 1.00 0.00 H new ATOM 0 HD1 PHE A 7 14.254 4.277 9.941 1.00 0.00 H new ATOM 0 HD2 PHE A 7 15.666 8.283 9.896 1.00 0.00 H new ATOM 0 HE1 PHE A 7 13.106 4.705 12.048 1.00 0.00 H new ATOM 0 HE2 PHE A 7 14.526 8.698 12.021 1.00 0.00 H new ATOM 0 HZ PHE A 7 13.250 6.905 13.084 1.00 0.00 H new ATOM 127 N PHE A 8 15.494 4.974 5.561 1.00 0.00 N ATOM 128 CA PHE A 8 16.173 4.628 4.337 1.00 0.00 C ATOM 129 C PHE A 8 15.263 4.909 3.180 1.00 0.00 C ATOM 130 O PHE A 8 15.720 5.050 2.052 1.00 0.00 O ATOM 131 CB PHE A 8 16.664 3.176 4.254 1.00 0.00 C ATOM 132 CG PHE A 8 15.876 2.230 5.074 1.00 0.00 C ATOM 133 CD1 PHE A 8 14.850 1.503 4.520 1.00 0.00 C ATOM 134 CD2 PHE A 8 16.165 2.078 6.408 1.00 0.00 C ATOM 135 CE1 PHE A 8 14.126 0.636 5.291 1.00 0.00 C ATOM 136 CE2 PHE A 8 15.444 1.214 7.178 1.00 0.00 C ATOM 137 CZ PHE A 8 14.421 0.490 6.622 1.00 0.00 C ATOM 0 H PHE A 8 14.923 4.237 5.974 1.00 0.00 H new ATOM 0 HA PHE A 8 17.073 5.243 4.310 1.00 0.00 H new ATOM 0 HB2 PHE A 8 16.635 2.852 3.214 1.00 0.00 H new ATOM 0 HB3 PHE A 8 17.706 3.136 4.571 1.00 0.00 H new ATOM 0 HD1 PHE A 8 14.615 1.617 3.472 1.00 0.00 H new ATOM 0 HD2 PHE A 8 16.969 2.647 6.850 1.00 0.00 H new ATOM 0 HE1 PHE A 8 13.321 0.066 4.851 1.00 0.00 H new ATOM 0 HE2 PHE A 8 15.679 1.100 8.226 1.00 0.00 H new ATOM 0 HZ PHE A 8 13.849 -0.194 7.231 1.00 0.00 H new ATOM 147 N ARG A 9 13.939 4.986 3.430 1.00 0.00 N ATOM 148 CA ARG A 9 13.006 5.293 2.371 1.00 0.00 C ATOM 149 C ARG A 9 13.270 6.707 1.937 1.00 0.00 C ATOM 150 O ARG A 9 13.189 7.040 0.756 1.00 0.00 O ATOM 151 CB ARG A 9 11.540 5.188 2.805 1.00 0.00 C ATOM 152 CG ARG A 9 10.583 5.268 1.620 1.00 0.00 C ATOM 153 CD ARG A 9 9.700 4.026 1.514 1.00 0.00 C ATOM 154 NE ARG A 9 8.847 4.153 0.296 1.00 0.00 N ATOM 155 CZ ARG A 9 7.928 3.187 -0.005 1.00 0.00 C ATOM 156 NH1 ARG A 9 7.779 2.106 0.812 1.00 0.00 N ATOM 157 NH2 ARG A 9 7.158 3.310 -1.124 1.00 0.00 N ATOM 0 H ARG A 9 13.515 4.840 4.346 1.00 0.00 H new ATOM 0 HA ARG A 9 13.154 4.567 1.571 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.385 4.247 3.332 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.313 5.989 3.509 1.00 0.00 H new ATOM 0 HG2 ARG A 9 9.954 6.153 1.721 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.155 5.386 0.699 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.315 3.128 1.454 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.078 3.927 2.403 1.00 0.00 H new ATOM 0 HE ARG A 9 8.950 4.964 -0.314 1.00 0.00 H new ATOM 0 HH11 ARG A 9 8.354 2.017 1.650 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.093 1.386 0.586 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.269 4.121 -1.733 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.471 2.591 -1.352 1.00 0.00 H new ATOM 171 N ASN A 10 13.583 7.572 2.928 1.00 0.00 N ATOM 172 CA ASN A 10 13.878 8.958 2.672 1.00 0.00 C ATOM 173 C ASN A 10 15.077 9.003 1.766 1.00 0.00 C ATOM 174 O ASN A 10 15.158 9.845 0.873 1.00 0.00 O ATOM 175 CB ASN A 10 14.209 9.739 3.966 1.00 0.00 C ATOM 176 CG ASN A 10 12.983 9.942 4.859 1.00 0.00 C ATOM 177 OD1 ASN A 10 11.849 9.948 4.377 1.00 0.00 O ATOM 178 ND2 ASN A 10 13.218 10.089 6.202 1.00 0.00 N ATOM 0 H ASN A 10 13.632 7.310 3.913 1.00 0.00 H new ATOM 0 HA ASN A 10 13.000 9.424 2.224 1.00 0.00 H new ATOM 0 HB2 ASN A 10 14.976 9.202 4.524 1.00 0.00 H new ATOM 0 HB3 ASN A 10 14.628 10.710 3.703 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.174 10.078 6.557 1.00 0.00 H new ATOM 184 N PHE A 11 16.056 8.093 1.997 1.00 0.00 N ATOM 185 CA PHE A 11 17.226 8.051 1.152 1.00 0.00 C ATOM 186 C PHE A 11 16.794 7.566 -0.205 1.00 0.00 C ATOM 187 O PHE A 11 17.014 8.244 -1.208 1.00 0.00 O ATOM 188 CB PHE A 11 18.329 7.106 1.683 1.00 0.00 C ATOM 189 CG PHE A 11 19.234 7.761 2.675 1.00 0.00 C ATOM 190 CD1 PHE A 11 19.256 7.354 3.992 1.00 0.00 C ATOM 191 CD2 PHE A 11 20.057 8.793 2.281 1.00 0.00 C ATOM 192 CE1 PHE A 11 20.087 7.970 4.898 1.00 0.00 C ATOM 193 CE2 PHE A 11 20.888 9.408 3.186 1.00 0.00 C ATOM 194 CZ PHE A 11 20.902 8.997 4.495 1.00 0.00 C ATOM 0 H PHE A 11 16.041 7.403 2.748 1.00 0.00 H new ATOM 0 HA PHE A 11 17.652 9.054 1.123 1.00 0.00 H new ATOM 0 HB2 PHE A 11 17.862 6.236 2.145 1.00 0.00 H new ATOM 0 HB3 PHE A 11 18.922 6.742 0.844 1.00 0.00 H new ATOM 0 HD1 PHE A 11 18.616 6.546 4.314 1.00 0.00 H new ATOM 0 HD2 PHE A 11 20.049 9.121 1.252 1.00 0.00 H new ATOM 0 HE1 PHE A 11 20.098 7.645 5.928 1.00 0.00 H new ATOM 0 HE2 PHE A 11 21.530 10.215 2.867 1.00 0.00 H new ATOM 0 HZ PHE A 11 21.554 9.481 5.207 1.00 0.00 H new ATOM 204 N ILE A 12 16.146 6.371 -0.251 1.00 0.00 N ATOM 205 CA ILE A 12 15.666 5.820 -1.493 1.00 0.00 C ATOM 206 C ILE A 12 15.247 4.403 -1.221 1.00 0.00 C ATOM 207 O ILE A 12 15.960 3.633 -0.579 1.00 0.00 O ATOM 208 CB ILE A 12 16.688 5.815 -2.616 1.00 0.00 C ATOM 209 CG1 ILE A 12 16.217 4.950 -3.802 1.00 0.00 C ATOM 210 CG2 ILE A 12 18.050 5.338 -2.065 1.00 0.00 C ATOM 211 CD1 ILE A 12 15.000 5.538 -4.519 1.00 0.00 C ATOM 0 H ILE A 12 15.957 5.793 0.568 1.00 0.00 H new ATOM 0 HA ILE A 12 14.848 6.454 -1.834 1.00 0.00 H new ATOM 0 HB ILE A 12 16.801 6.829 -2.999 1.00 0.00 H new ATOM 0 HG12 ILE A 12 17.035 4.842 -4.514 1.00 0.00 H new ATOM 0 HG13 ILE A 12 15.973 3.950 -3.442 1.00 0.00 H new ATOM 0 HG21 ILE A 12 18.786 5.333 -2.869 1.00 0.00 H new ATOM 0 HG22 ILE A 12 18.380 6.013 -1.275 1.00 0.00 H new ATOM 0 HG23 ILE A 12 17.947 4.331 -1.662 1.00 0.00 H new ATOM 0 HD11 ILE A 12 14.714 4.886 -5.344 1.00 0.00 H new ATOM 0 HD12 ILE A 12 14.170 5.621 -3.818 1.00 0.00 H new ATOM 0 HD13 ILE A 12 15.248 6.526 -4.906 1.00 0.00 H new ATOM 223 N LEU A 13 14.046 4.034 -1.709 1.00 0.00 N ATOM 224 CA LEU A 13 13.563 2.695 -1.532 1.00 0.00 C ATOM 225 C LEU A 13 12.885 2.318 -2.811 1.00 0.00 C ATOM 226 O LEU A 13 12.024 3.041 -3.309 1.00 0.00 O ATOM 227 CB LEU A 13 12.550 2.547 -0.380 1.00 0.00 C ATOM 228 CG LEU A 13 12.279 1.079 -0.012 1.00 0.00 C ATOM 229 CD1 LEU A 13 12.169 0.895 1.510 1.00 0.00 C ATOM 230 CD2 LEU A 13 11.026 0.544 -0.727 1.00 0.00 C ATOM 0 H LEU A 13 13.416 4.653 -2.220 1.00 0.00 H new ATOM 0 HA LEU A 13 14.409 2.055 -1.280 1.00 0.00 H new ATOM 0 HB2 LEU A 13 12.925 3.074 0.498 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.612 3.025 -0.663 1.00 0.00 H new ATOM 0 HG LEU A 13 13.132 0.493 -0.356 1.00 0.00 H new ATOM 0 HD11 LEU A 13 11.977 -0.154 1.737 1.00 0.00 H new ATOM 0 HD12 LEU A 13 13.102 1.204 1.982 1.00 0.00 H new ATOM 0 HD13 LEU A 13 11.350 1.504 1.892 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.863 -0.496 -0.445 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.160 1.139 -0.437 1.00 0.00 H new ATOM 0 HD23 LEU A 13 11.167 0.610 -1.806 1.00 0.00 H new