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 6.674 2.661 10.450 1.00 0.00 N ATOM 36 CA ARG A 3 7.389 3.854 10.042 1.00 0.00 C ATOM 37 C ARG A 3 8.822 3.474 9.802 1.00 0.00 C ATOM 38 O ARG A 3 9.635 4.299 9.407 1.00 0.00 O ATOM 39 CB ARG A 3 7.373 4.983 11.091 1.00 0.00 C ATOM 40 CG ARG A 3 7.856 6.327 10.521 1.00 0.00 C ATOM 41 CD ARG A 3 7.659 7.487 11.502 1.00 0.00 C ATOM 42 NE ARG A 3 8.599 7.302 12.648 1.00 0.00 N ATOM 43 CZ ARG A 3 8.585 8.174 13.699 1.00 0.00 C ATOM 44 NH1 ARG A 3 7.709 9.221 13.709 1.00 0.00 N ATOM 45 NH2 ARG A 3 9.448 7.997 14.740 1.00 0.00 N ATOM 0 HA ARG A 3 6.889 4.235 9.152 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.361 5.100 11.478 1.00 0.00 H new ATOM 0 HB3 ARG A 3 8.006 4.701 11.932 1.00 0.00 H new ATOM 0 HG2 ARG A 3 8.912 6.250 10.263 1.00 0.00 H new ATOM 0 HG3 ARG A 3 7.317 6.541 9.598 1.00 0.00 H new ATOM 0 HD2 ARG A 3 7.849 8.439 11.006 1.00 0.00 H new ATOM 0 HD3 ARG A 3 6.629 7.512 11.857 1.00 0.00 H new ATOM 0 HE ARG A 3 9.255 6.521 12.646 1.00 0.00 H new ATOM 0 HH11 ARG A 3 7.063 9.353 12.931 1.00 0.00 H new ATOM 0 HH12 ARG A 3 7.700 9.871 14.495 1.00 0.00 H new ATOM 0 HH21 ARG A 3 10.102 7.215 14.733 1.00 0.00 H new ATOM 0 HH22 ARG A 3 9.439 8.647 15.526 1.00 0.00 H new ATOM 59 N LEU A 4 9.171 2.194 10.046 1.00 0.00 N ATOM 60 CA LEU A 4 10.533 1.744 9.842 1.00 0.00 C ATOM 61 C LEU A 4 10.923 2.008 8.411 1.00 0.00 C ATOM 62 O LEU A 4 12.096 2.236 8.113 1.00 0.00 O ATOM 63 CB LEU A 4 10.735 0.245 10.141 1.00 0.00 C ATOM 64 CG LEU A 4 11.912 -0.007 11.096 1.00 0.00 C ATOM 65 CD1 LEU A 4 13.243 0.444 10.469 1.00 0.00 C ATOM 66 CD2 LEU A 4 11.681 0.668 12.460 1.00 0.00 C ATOM 0 H LEU A 4 8.528 1.475 10.379 1.00 0.00 H new ATOM 0 HA LEU A 4 11.159 2.297 10.542 1.00 0.00 H new ATOM 0 HB2 LEU A 4 9.823 -0.162 10.577 1.00 0.00 H new ATOM 0 HB3 LEU A 4 10.908 -0.289 9.207 1.00 0.00 H new ATOM 0 HG LEU A 4 11.973 -1.082 11.267 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.057 0.253 11.168 1.00 0.00 H new ATOM 0 HD12 LEU A 4 13.418 -0.111 9.548 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.198 1.510 10.247 1.00 0.00 H new ATOM 0 HD21 LEU A 4 12.532 0.471 13.112 1.00 0.00 H new ATOM 0 HD22 LEU A 4 11.573 1.744 12.320 1.00 0.00 H new ATOM 0 HD23 LEU A 4 10.775 0.268 12.915 1.00 0.00 H new ATOM 78 N SER A 5 9.938 1.981 7.484 1.00 0.00 N ATOM 79 CA SER A 5 10.230 2.264 6.102 1.00 0.00 C ATOM 80 C SER A 5 10.267 3.758 5.982 1.00 0.00 C ATOM 81 O SER A 5 9.387 4.373 5.385 1.00 0.00 O ATOM 82 CB SER A 5 9.167 1.728 5.123 1.00 0.00 C ATOM 83 OG SER A 5 9.162 0.306 5.139 1.00 0.00 O ATOM 0 H SER A 5 8.961 1.768 7.683 1.00 0.00 H new ATOM 0 HA SER A 5 11.168 1.775 5.838 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.183 2.106 5.400 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.375 2.088 4.115 1.00 0.00 H new ATOM 0 HG SER A 5 8.483 -0.026 4.516 1.00 0.00 H new ATOM 89 N LYS A 6 11.308 4.372 6.579 1.00 0.00 N ATOM 90 CA LYS A 6 11.441 5.805 6.557 1.00 0.00 C ATOM 91 C LYS A 6 12.879 6.121 6.391 1.00 0.00 C ATOM 92 O LYS A 6 13.288 6.823 5.469 1.00 0.00 O ATOM 93 CB LYS A 6 10.988 6.456 7.881 1.00 0.00 C ATOM 94 CG LYS A 6 11.512 7.890 8.090 1.00 0.00 C ATOM 95 CD LYS A 6 11.324 8.785 6.861 1.00 0.00 C ATOM 96 CE LYS A 6 12.178 10.060 6.913 1.00 0.00 C ATOM 0 H LYS A 6 12.054 3.884 7.074 1.00 0.00 H new ATOM 0 HA LYS A 6 10.819 6.188 5.748 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.899 6.471 7.912 1.00 0.00 H new ATOM 0 HB3 LYS A 6 11.322 5.834 8.712 1.00 0.00 H new ATOM 0 HG2 LYS A 6 10.997 8.338 8.940 1.00 0.00 H new ATOM 0 HG3 LYS A 6 12.571 7.850 8.344 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.578 8.220 5.964 1.00 0.00 H new ATOM 0 HD3 LYS A 6 10.273 9.061 6.776 1.00 0.00 H new ATOM 107 N PHE A 7 13.680 5.558 7.288 1.00 0.00 N ATOM 108 CA PHE A 7 15.085 5.794 7.305 1.00 0.00 C ATOM 109 C PHE A 7 15.678 5.501 5.954 1.00 0.00 C ATOM 110 O PHE A 7 16.532 6.246 5.483 1.00 0.00 O ATOM 111 CB PHE A 7 15.725 4.869 8.311 1.00 0.00 C ATOM 112 CG PHE A 7 15.166 5.025 9.654 1.00 0.00 C ATOM 113 CD1 PHE A 7 14.223 4.131 10.094 1.00 0.00 C ATOM 114 CD2 PHE A 7 15.554 6.061 10.463 1.00 0.00 C ATOM 115 CE1 PHE A 7 13.672 4.268 11.324 1.00 0.00 C ATOM 116 CE2 PHE A 7 15.003 6.195 11.702 1.00 0.00 C ATOM 117 CZ PHE A 7 14.062 5.295 12.125 1.00 0.00 C ATOM 0 H PHE A 7 13.354 4.926 8.019 1.00 0.00 H new ATOM 0 HA PHE A 7 15.265 6.837 7.566 1.00 0.00 H new ATOM 0 HB2 PHE A 7 15.595 3.837 7.985 1.00 0.00 H new ATOM 0 HB3 PHE A 7 16.798 5.060 8.344 1.00 0.00 H new ATOM 0 HD1 PHE A 7 13.918 3.314 9.457 1.00 0.00 H new ATOM 0 HD2 PHE A 7 16.294 6.769 10.120 1.00 0.00 H new ATOM 0 HE1 PHE A 7 12.927 3.565 11.666 1.00 0.00 H new ATOM 0 HE2 PHE A 7 15.307 7.006 12.347 1.00 0.00 H new ATOM 0 HZ PHE A 7 13.624 5.402 13.107 1.00 0.00 H new ATOM 127 N PHE A 8 15.243 4.405 5.294 1.00 0.00 N ATOM 128 CA PHE A 8 15.785 4.097 3.995 1.00 0.00 C ATOM 129 C PHE A 8 14.841 4.586 2.934 1.00 0.00 C ATOM 130 O PHE A 8 15.212 4.683 1.770 1.00 0.00 O ATOM 131 CB PHE A 8 16.065 2.605 3.769 1.00 0.00 C ATOM 132 CG PHE A 8 15.040 1.716 4.354 1.00 0.00 C ATOM 133 CD1 PHE A 8 13.926 1.360 3.633 1.00 0.00 C ATOM 134 CD2 PHE A 8 15.192 1.248 5.635 1.00 0.00 C ATOM 135 CE1 PHE A 8 12.978 0.545 4.188 1.00 0.00 C ATOM 136 CE2 PHE A 8 14.248 0.435 6.191 1.00 0.00 C ATOM 137 CZ PHE A 8 13.138 0.081 5.470 1.00 0.00 C ATOM 0 H PHE A 8 14.541 3.752 5.642 1.00 0.00 H new ATOM 0 HA PHE A 8 16.748 4.604 3.939 1.00 0.00 H new ATOM 0 HB2 PHE A 8 16.131 2.414 2.698 1.00 0.00 H new ATOM 0 HB3 PHE A 8 17.036 2.357 4.197 1.00 0.00 H new ATOM 0 HD1 PHE A 8 13.798 1.725 2.625 1.00 0.00 H new ATOM 0 HD2 PHE A 8 16.065 1.525 6.207 1.00 0.00 H new ATOM 0 HE1 PHE A 8 12.104 0.267 3.618 1.00 0.00 H new ATOM 0 HE2 PHE A 8 14.376 0.070 7.200 1.00 0.00 H new ATOM 0 HZ PHE A 8 12.390 -0.562 5.910 1.00 0.00 H new ATOM 147 N ARG A 9 13.587 4.906 3.313 1.00 0.00 N ATOM 148 CA ARG A 9 12.631 5.404 2.356 1.00 0.00 C ATOM 149 C ARG A 9 13.087 6.769 1.909 1.00 0.00 C ATOM 150 O ARG A 9 12.956 7.131 0.740 1.00 0.00 O ATOM 151 CB ARG A 9 11.215 5.529 2.931 1.00 0.00 C ATOM 152 CG ARG A 9 10.167 5.788 1.854 1.00 0.00 C ATOM 153 CD ARG A 9 9.064 4.730 1.860 1.00 0.00 C ATOM 154 NE ARG A 9 7.888 5.257 1.100 1.00 0.00 N ATOM 155 CZ ARG A 9 7.785 5.069 -0.253 1.00 0.00 C ATOM 156 NH1 ARG A 9 8.754 4.391 -0.931 1.00 0.00 N ATOM 157 NH2 ARG A 9 6.705 5.562 -0.923 1.00 0.00 N ATOM 0 H ARG A 9 13.235 4.823 4.267 1.00 0.00 H new ATOM 0 HA ARG A 9 12.584 4.692 1.532 1.00 0.00 H new ATOM 0 HB2 ARG A 9 10.962 4.614 3.467 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.192 6.341 3.658 1.00 0.00 H new ATOM 0 HG2 ARG A 9 9.725 6.773 2.008 1.00 0.00 H new ATOM 0 HG3 ARG A 9 10.649 5.804 0.876 1.00 0.00 H new ATOM 0 HD2 ARG A 9 9.424 3.807 1.406 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.776 4.491 2.884 1.00 0.00 H new ATOM 0 HE ARG A 9 7.154 5.763 1.596 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.562 4.020 -0.431 1.00 0.00 H new ATOM 0 HH12 ARG A 9 8.671 4.255 -1.938 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.978 6.068 -0.417 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.624 5.425 -1.930 1.00 0.00 H new ATOM 171 N ASN A 10 13.643 7.561 2.856 1.00 0.00 N ATOM 172 CA ASN A 10 14.114 8.891 2.541 1.00 0.00 C ATOM 173 C ASN A 10 15.368 8.770 1.712 1.00 0.00 C ATOM 174 O ASN A 10 15.818 9.740 1.106 1.00 0.00 O ATOM 175 CB ASN A 10 14.443 9.723 3.798 1.00 0.00 C ATOM 176 CG ASN A 10 13.202 9.984 4.648 1.00 0.00 C ATOM 177 OD1 ASN A 10 12.133 10.288 4.119 1.00 0.00 O ATOM 178 ND2 ASN A 10 13.349 9.860 6.001 1.00 0.00 N ATOM 0 H ASN A 10 13.767 7.287 3.831 1.00 0.00 H new ATOM 0 HA ASN A 10 13.315 9.403 2.004 1.00 0.00 H new ATOM 0 HB2 ASN A 10 15.189 9.199 4.396 1.00 0.00 H new ATOM 0 HB3 ASN A 10 14.885 10.673 3.499 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.255 9.606 6.394 1.00 0.00 H new ATOM 184 N PHE A 11 15.961 7.554 1.671 1.00 0.00 N ATOM 185 CA PHE A 11 17.157 7.333 0.892 1.00 0.00 C ATOM 186 C PHE A 11 16.731 6.769 -0.437 1.00 0.00 C ATOM 187 O PHE A 11 17.558 6.274 -1.201 1.00 0.00 O ATOM 188 CB PHE A 11 18.134 6.339 1.556 1.00 0.00 C ATOM 189 CG PHE A 11 19.111 7.015 2.453 1.00 0.00 C ATOM 190 CD1 PHE A 11 18.681 7.630 3.605 1.00 0.00 C ATOM 191 CD2 PHE A 11 20.450 7.045 2.137 1.00 0.00 C ATOM 192 CE1 PHE A 11 19.573 8.266 4.429 1.00 0.00 C ATOM 193 CE2 PHE A 11 21.345 7.679 2.964 1.00 0.00 C ATOM 194 CZ PHE A 11 20.906 8.291 4.111 1.00 0.00 C ATOM 0 H PHE A 11 15.620 6.732 2.169 1.00 0.00 H new ATOM 0 HA PHE A 11 17.682 8.283 0.797 1.00 0.00 H new ATOM 0 HB2 PHE A 11 17.567 5.605 2.129 1.00 0.00 H new ATOM 0 HB3 PHE A 11 18.673 5.793 0.782 1.00 0.00 H new ATOM 0 HD1 PHE A 11 17.632 7.612 3.863 1.00 0.00 H new ATOM 0 HD2 PHE A 11 20.799 6.567 1.234 1.00 0.00 H new ATOM 0 HE1 PHE A 11 19.225 8.748 5.330 1.00 0.00 H new ATOM 0 HE2 PHE A 11 22.395 7.696 2.711 1.00 0.00 H new ATOM 0 HZ PHE A 11 21.609 8.791 4.761 1.00 0.00 H new ATOM 204 N ILE A 12 15.404 6.852 -0.722 1.00 0.00 N ATOM 205 CA ILE A 12 14.832 6.351 -1.957 1.00 0.00 C ATOM 206 C ILE A 12 14.697 4.865 -1.825 1.00 0.00 C ATOM 207 O ILE A 12 15.671 4.138 -1.637 1.00 0.00 O ATOM 208 CB ILE A 12 15.613 6.649 -3.215 1.00 0.00 C ATOM 209 CG1 ILE A 12 16.013 8.140 -3.289 1.00 0.00 C ATOM 210 CG2 ILE A 12 14.753 6.227 -4.421 1.00 0.00 C ATOM 211 CD1 ILE A 12 14.807 9.083 -3.256 1.00 0.00 C ATOM 0 H ILE A 12 14.720 7.270 -0.091 1.00 0.00 H new ATOM 0 HA ILE A 12 13.882 6.871 -2.081 1.00 0.00 H new ATOM 0 HB ILE A 12 16.546 6.085 -3.217 1.00 0.00 H new ATOM 0 HG12 ILE A 12 16.675 8.375 -2.455 1.00 0.00 H new ATOM 0 HG13 ILE A 12 16.579 8.314 -4.204 1.00 0.00 H new ATOM 0 HG21 ILE A 12 15.295 6.432 -5.344 1.00 0.00 H new ATOM 0 HG22 ILE A 12 14.535 5.161 -4.357 1.00 0.00 H new ATOM 0 HG23 ILE A 12 13.819 6.789 -4.416 1.00 0.00 H new ATOM 0 HD11 ILE A 12 15.151 10.116 -3.311 1.00 0.00 H new ATOM 0 HD12 ILE A 12 14.157 8.872 -4.105 1.00 0.00 H new ATOM 0 HD13 ILE A 12 14.254 8.934 -2.329 1.00 0.00 H new ATOM 223 N LEU A 13 13.449 4.383 -1.946 1.00 0.00 N ATOM 224 CA LEU A 13 13.179 2.981 -1.824 1.00 0.00 C ATOM 225 C LEU A 13 12.691 2.509 -3.158 1.00 0.00 C ATOM 226 O LEU A 13 11.645 2.941 -3.641 1.00 0.00 O ATOM 227 CB LEU A 13 12.096 2.687 -0.769 1.00 0.00 C ATOM 228 CG LEU A 13 11.718 1.200 -0.670 1.00 0.00 C ATOM 229 CD1 LEU A 13 12.930 0.339 -0.286 1.00 0.00 C ATOM 230 CD2 LEU A 13 10.553 1.000 0.313 1.00 0.00 C ATOM 0 H LEU A 13 12.627 4.960 -2.128 1.00 0.00 H new ATOM 0 HA LEU A 13 14.089 2.470 -1.509 1.00 0.00 H new ATOM 0 HB2 LEU A 13 12.447 3.029 0.205 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.203 3.265 -1.007 1.00 0.00 H new ATOM 0 HG LEU A 13 11.387 0.870 -1.655 1.00 0.00 H new ATOM 0 HD11 LEU A 13 12.629 -0.707 -0.224 1.00 0.00 H new ATOM 0 HD12 LEU A 13 13.708 0.449 -1.041 1.00 0.00 H new ATOM 0 HD13 LEU A 13 13.315 0.663 0.681 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.301 -0.059 0.368 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.845 1.355 1.301 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.685 1.562 -0.032 1.00 0.00 H new