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 6.707 2.004 9.427 1.00 0.00 N ATOM 36 CA ARG A 3 7.305 3.302 9.176 1.00 0.00 C ATOM 37 C ARG A 3 8.797 3.129 9.132 1.00 0.00 C ATOM 38 O ARG A 3 9.525 4.053 8.798 1.00 0.00 O ATOM 39 CB ARG A 3 6.988 4.365 10.250 1.00 0.00 C ATOM 40 CG ARG A 3 7.388 5.783 9.810 1.00 0.00 C ATOM 41 CD ARG A 3 6.932 6.860 10.801 1.00 0.00 C ATOM 42 NE ARG A 3 5.439 6.881 10.828 1.00 0.00 N ATOM 43 CZ ARG A 3 4.777 7.704 11.693 1.00 0.00 C ATOM 44 NH1 ARG A 3 5.477 8.518 12.535 1.00 0.00 N ATOM 45 NH2 ARG A 3 3.412 7.715 11.711 1.00 0.00 N ATOM 0 HA ARG A 3 6.885 3.661 8.237 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.921 4.345 10.473 1.00 0.00 H new ATOM 0 HB3 ARG A 3 7.512 4.113 11.172 1.00 0.00 H new ATOM 0 HG2 ARG A 3 8.471 5.833 9.699 1.00 0.00 H new ATOM 0 HG3 ARG A 3 6.957 5.990 8.831 1.00 0.00 H new ATOM 0 HD2 ARG A 3 7.325 6.650 11.796 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.319 7.835 10.505 1.00 0.00 H new ATOM 0 HE ARG A 3 4.911 6.278 10.197 1.00 0.00 H new ATOM 0 HH11 ARG A 3 6.497 8.512 12.519 1.00 0.00 H new ATOM 0 HH12 ARG A 3 4.980 9.132 13.180 1.00 0.00 H new ATOM 0 HH21 ARG A 3 2.889 7.109 11.079 1.00 0.00 H new ATOM 0 HH22 ARG A 3 2.915 8.329 12.356 1.00 0.00 H new ATOM 59 N LEU A 4 9.292 1.923 9.482 1.00 0.00 N ATOM 60 CA LEU A 4 10.719 1.670 9.469 1.00 0.00 C ATOM 61 C LEU A 4 11.261 1.996 8.099 1.00 0.00 C ATOM 62 O LEU A 4 12.412 2.412 7.961 1.00 0.00 O ATOM 63 CB LEU A 4 11.081 0.209 9.805 1.00 0.00 C ATOM 64 CG LEU A 4 12.240 0.102 10.811 1.00 0.00 C ATOM 65 CD1 LEU A 4 13.524 0.744 10.258 1.00 0.00 C ATOM 66 CD2 LEU A 4 11.857 0.711 12.171 1.00 0.00 C ATOM 0 H LEU A 4 8.721 1.129 9.771 1.00 0.00 H new ATOM 0 HA LEU A 4 11.161 2.300 10.240 1.00 0.00 H new ATOM 0 HB2 LEU A 4 10.204 -0.294 10.212 1.00 0.00 H new ATOM 0 HB3 LEU A 4 11.352 -0.314 8.888 1.00 0.00 H new ATOM 0 HG LEU A 4 12.441 -0.958 10.966 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.323 0.651 10.993 1.00 0.00 H new ATOM 0 HD12 LEU A 4 13.817 0.238 9.338 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.343 1.799 10.050 1.00 0.00 H new ATOM 0 HD21 LEU A 4 12.697 0.620 12.860 1.00 0.00 H new ATOM 0 HD22 LEU A 4 11.607 1.764 12.041 1.00 0.00 H new ATOM 0 HD23 LEU A 4 10.995 0.181 12.577 1.00 0.00 H new ATOM 78 N SER A 5 10.433 1.817 7.044 1.00 0.00 N ATOM 79 CA SER A 5 10.871 2.145 5.708 1.00 0.00 C ATOM 80 C SER A 5 10.693 3.628 5.559 1.00 0.00 C ATOM 81 O SER A 5 9.839 4.095 4.808 1.00 0.00 O ATOM 82 CB SER A 5 10.052 1.447 4.606 1.00 0.00 C ATOM 83 OG SER A 5 10.284 0.044 4.638 1.00 0.00 O ATOM 0 H SER A 5 9.482 1.454 7.109 1.00 0.00 H new ATOM 0 HA SER A 5 11.902 1.812 5.588 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.991 1.651 4.747 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.327 1.847 3.630 1.00 0.00 H new ATOM 0 HG SER A 5 9.758 -0.391 3.935 1.00 0.00 H new ATOM 89 N LYS A 6 11.519 4.398 6.297 1.00 0.00 N ATOM 90 CA LYS A 6 11.432 5.835 6.265 1.00 0.00 C ATOM 91 C LYS A 6 12.814 6.368 6.256 1.00 0.00 C ATOM 92 O LYS A 6 13.215 7.115 5.369 1.00 0.00 O ATOM 93 CB LYS A 6 10.738 6.403 7.522 1.00 0.00 C ATOM 94 CG LYS A 6 11.083 7.874 7.842 1.00 0.00 C ATOM 95 CD LYS A 6 10.968 8.811 6.635 1.00 0.00 C ATOM 96 CE LYS A 6 11.758 10.118 6.821 1.00 0.00 C ATOM 0 H LYS A 6 12.244 4.031 6.913 1.00 0.00 H new ATOM 0 HA LYS A 6 10.856 6.121 5.385 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.659 6.317 7.395 1.00 0.00 H new ATOM 0 HB3 LYS A 6 11.008 5.786 8.379 1.00 0.00 H new ATOM 0 HG2 LYS A 6 10.421 8.230 8.631 1.00 0.00 H new ATOM 0 HG3 LYS A 6 12.099 7.923 8.233 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.330 8.296 5.745 1.00 0.00 H new ATOM 0 HD3 LYS A 6 9.918 9.047 6.462 1.00 0.00 H new ATOM 107 N PHE A 7 13.580 5.946 7.256 1.00 0.00 N ATOM 108 CA PHE A 7 14.919 6.400 7.433 1.00 0.00 C ATOM 109 C PHE A 7 15.705 6.214 6.164 1.00 0.00 C ATOM 110 O PHE A 7 16.471 7.094 5.777 1.00 0.00 O ATOM 111 CB PHE A 7 15.574 5.581 8.520 1.00 0.00 C ATOM 112 CG PHE A 7 14.837 5.634 9.784 1.00 0.00 C ATOM 113 CD1 PHE A 7 13.998 4.601 10.113 1.00 0.00 C ATOM 114 CD2 PHE A 7 14.961 6.709 10.626 1.00 0.00 C ATOM 115 CE1 PHE A 7 13.292 4.637 11.270 1.00 0.00 C ATOM 116 CE2 PHE A 7 14.247 6.745 11.786 1.00 0.00 C ATOM 117 CZ PHE A 7 13.415 5.705 12.101 1.00 0.00 C ATOM 0 H PHE A 7 13.271 5.276 7.960 1.00 0.00 H new ATOM 0 HA PHE A 7 14.901 7.457 7.699 1.00 0.00 H new ATOM 0 HB2 PHE A 7 15.652 4.544 8.192 1.00 0.00 H new ATOM 0 HB3 PHE A 7 16.590 5.942 8.680 1.00 0.00 H new ATOM 0 HD1 PHE A 7 13.899 3.756 9.448 1.00 0.00 H new ATOM 0 HD2 PHE A 7 15.622 7.524 10.371 1.00 0.00 H new ATOM 0 HE1 PHE A 7 12.635 3.820 11.530 1.00 0.00 H new ATOM 0 HE2 PHE A 7 14.337 7.590 12.453 1.00 0.00 H new ATOM 0 HZ PHE A 7 12.850 5.734 13.021 1.00 0.00 H new ATOM 127 N PHE A 8 15.536 5.062 5.476 1.00 0.00 N ATOM 128 CA PHE A 8 16.267 4.857 4.254 1.00 0.00 C ATOM 129 C PHE A 8 15.393 5.210 3.088 1.00 0.00 C ATOM 130 O PHE A 8 15.885 5.396 1.983 1.00 0.00 O ATOM 131 CB PHE A 8 16.805 3.433 4.066 1.00 0.00 C ATOM 132 CG PHE A 8 15.855 2.380 4.484 1.00 0.00 C ATOM 133 CD1 PHE A 8 14.933 1.874 3.602 1.00 0.00 C ATOM 134 CD2 PHE A 8 15.887 1.906 5.772 1.00 0.00 C ATOM 135 CE1 PHE A 8 14.056 0.904 4.004 1.00 0.00 C ATOM 136 CE2 PHE A 8 15.013 0.939 6.174 1.00 0.00 C ATOM 137 CZ PHE A 8 14.095 0.435 5.292 1.00 0.00 C ATOM 0 H PHE A 8 14.918 4.299 5.752 1.00 0.00 H new ATOM 0 HA PHE A 8 17.140 5.506 4.314 1.00 0.00 H new ATOM 0 HB2 PHE A 8 17.059 3.285 3.016 1.00 0.00 H new ATOM 0 HB3 PHE A 8 17.728 3.324 4.635 1.00 0.00 H new ATOM 0 HD1 PHE A 8 14.900 2.243 2.587 1.00 0.00 H new ATOM 0 HD2 PHE A 8 16.609 2.301 6.471 1.00 0.00 H new ATOM 0 HE1 PHE A 8 13.333 0.508 3.307 1.00 0.00 H new ATOM 0 HE2 PHE A 8 15.045 0.571 7.189 1.00 0.00 H new ATOM 0 HZ PHE A 8 13.403 -0.331 5.610 1.00 0.00 H new ATOM 147 N ARG A 9 14.066 5.308 3.305 1.00 0.00 N ATOM 148 CA ARG A 9 13.169 5.667 2.233 1.00 0.00 C ATOM 149 C ARG A 9 13.468 7.079 1.838 1.00 0.00 C ATOM 150 O ARG A 9 13.473 7.419 0.655 1.00 0.00 O ATOM 151 CB ARG A 9 11.691 5.572 2.623 1.00 0.00 C ATOM 152 CG ARG A 9 10.764 5.861 1.451 1.00 0.00 C ATOM 153 CD ARG A 9 10.348 7.325 1.402 1.00 0.00 C ATOM 154 NE ARG A 9 9.293 7.491 0.360 1.00 0.00 N ATOM 155 CZ ARG A 9 8.773 8.728 0.099 1.00 0.00 C ATOM 156 NH1 ARG A 9 9.219 9.818 0.790 1.00 0.00 N ATOM 157 NH2 ARG A 9 7.809 8.872 -0.855 1.00 0.00 N ATOM 0 H ARG A 9 13.615 5.143 4.205 1.00 0.00 H new ATOM 0 HA ARG A 9 13.329 4.963 1.417 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.483 4.574 3.010 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.484 6.276 3.429 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.263 5.594 0.519 1.00 0.00 H new ATOM 0 HG3 ARG A 9 9.876 5.234 1.528 1.00 0.00 H new ATOM 0 HD2 ARG A 9 9.971 7.643 2.374 1.00 0.00 H new ATOM 0 HD3 ARG A 9 11.208 7.954 1.172 1.00 0.00 H new ATOM 0 HE ARG A 9 8.959 6.679 -0.159 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.941 9.710 1.502 1.00 0.00 H new ATOM 0 HH12 ARG A 9 8.830 10.740 0.594 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.477 8.058 -1.372 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.420 9.794 -1.051 1.00 0.00 H new ATOM 171 N ASN A 10 13.733 7.939 2.845 1.00 0.00 N ATOM 172 CA ASN A 10 14.036 9.321 2.584 1.00 0.00 C ATOM 173 C ASN A 10 15.274 9.368 1.734 1.00 0.00 C ATOM 174 O ASN A 10 15.393 10.214 0.850 1.00 0.00 O ATOM 175 CB ASN A 10 14.262 10.139 3.872 1.00 0.00 C ATOM 176 CG ASN A 10 12.961 10.305 4.653 1.00 0.00 C ATOM 177 OD1 ASN A 10 11.932 10.668 4.084 1.00 0.00 O ATOM 178 ND2 ASN A 10 13.001 10.024 5.989 1.00 0.00 N ATOM 0 H ASN A 10 13.738 7.682 3.832 1.00 0.00 H new ATOM 0 HA ASN A 10 13.182 9.770 2.077 1.00 0.00 H new ATOM 0 HB2 ASN A 10 15.004 9.642 4.497 1.00 0.00 H new ATOM 0 HB3 ASN A 10 14.665 11.119 3.618 1.00 0.00 H new ATOM 0 HD22 ASN A 10 13.875 9.726 6.421 1.00 0.00 H new ATOM 184 N PHE A 11 16.247 8.461 2.001 1.00 0.00 N ATOM 185 CA PHE A 11 17.438 8.423 1.189 1.00 0.00 C ATOM 186 C PHE A 11 17.025 7.975 -0.191 1.00 0.00 C ATOM 187 O PHE A 11 17.320 8.648 -1.177 1.00 0.00 O ATOM 188 CB PHE A 11 18.514 7.447 1.717 1.00 0.00 C ATOM 189 CG PHE A 11 19.386 8.049 2.769 1.00 0.00 C ATOM 190 CD1 PHE A 11 19.357 7.584 4.066 1.00 0.00 C ATOM 191 CD2 PHE A 11 20.232 9.088 2.450 1.00 0.00 C ATOM 192 CE1 PHE A 11 20.160 8.151 5.028 1.00 0.00 C ATOM 193 CE2 PHE A 11 21.033 9.654 3.410 1.00 0.00 C ATOM 194 CZ PHE A 11 20.999 9.186 4.699 1.00 0.00 C ATOM 0 H PHE A 11 16.213 7.775 2.755 1.00 0.00 H new ATOM 0 HA PHE A 11 17.883 9.418 1.200 1.00 0.00 H new ATOM 0 HB2 PHE A 11 18.025 6.561 2.122 1.00 0.00 H new ATOM 0 HB3 PHE A 11 19.135 7.116 0.885 1.00 0.00 H new ATOM 0 HD1 PHE A 11 18.699 6.769 4.329 1.00 0.00 H new ATOM 0 HD2 PHE A 11 20.265 9.460 1.437 1.00 0.00 H new ATOM 0 HE1 PHE A 11 20.130 7.782 6.042 1.00 0.00 H new ATOM 0 HE2 PHE A 11 21.691 10.470 3.150 1.00 0.00 H new ATOM 0 HZ PHE A 11 21.631 9.631 5.453 1.00 0.00 H new ATOM 204 N ILE A 12 16.306 6.821 -0.268 1.00 0.00 N ATOM 205 CA ILE A 12 15.827 6.309 -1.522 1.00 0.00 C ATOM 206 C ILE A 12 15.283 4.932 -1.275 1.00 0.00 C ATOM 207 O ILE A 12 15.875 4.125 -0.558 1.00 0.00 O ATOM 208 CB ILE A 12 16.879 6.212 -2.597 1.00 0.00 C ATOM 209 CG1 ILE A 12 16.279 5.642 -3.884 1.00 0.00 C ATOM 210 CG2 ILE A 12 18.060 5.360 -2.085 1.00 0.00 C ATOM 211 CD1 ILE A 12 17.217 5.810 -5.066 1.00 0.00 C ATOM 0 H ILE A 12 16.061 6.249 0.540 1.00 0.00 H new ATOM 0 HA ILE A 12 15.076 7.011 -1.886 1.00 0.00 H new ATOM 0 HB ILE A 12 17.255 7.207 -2.833 1.00 0.00 H new ATOM 0 HG12 ILE A 12 16.057 4.584 -3.744 1.00 0.00 H new ATOM 0 HG13 ILE A 12 15.334 6.141 -4.096 1.00 0.00 H new ATOM 0 HG21 ILE A 12 18.821 5.289 -2.862 1.00 0.00 H new ATOM 0 HG22 ILE A 12 18.488 5.827 -1.198 1.00 0.00 H new ATOM 0 HG23 ILE A 12 17.705 4.361 -1.833 1.00 0.00 H new ATOM 0 HD11 ILE A 12 16.754 5.393 -5.960 1.00 0.00 H new ATOM 0 HD12 ILE A 12 17.419 6.870 -5.223 1.00 0.00 H new ATOM 0 HD13 ILE A 12 18.153 5.289 -4.865 1.00 0.00 H new ATOM 223 N LEU A 13 14.113 4.641 -1.877 1.00 0.00 N ATOM 224 CA LEU A 13 13.506 3.347 -1.727 1.00 0.00 C ATOM 225 C LEU A 13 13.197 2.855 -3.108 1.00 0.00 C ATOM 226 O LEU A 13 12.466 3.498 -3.860 1.00 0.00 O ATOM 227 CB LEU A 13 12.198 3.381 -0.917 1.00 0.00 C ATOM 228 CG LEU A 13 11.676 1.980 -0.557 1.00 0.00 C ATOM 229 CD1 LEU A 13 11.154 1.937 0.887 1.00 0.00 C ATOM 230 CD2 LEU A 13 10.602 1.510 -1.553 1.00 0.00 C ATOM 0 H LEU A 13 13.590 5.292 -2.462 1.00 0.00 H new ATOM 0 HA LEU A 13 14.195 2.701 -1.183 1.00 0.00 H new ATOM 0 HB2 LEU A 13 12.360 3.949 -0.001 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.436 3.910 -1.490 1.00 0.00 H new ATOM 0 HG LEU A 13 12.514 1.287 -0.627 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.791 0.934 1.113 1.00 0.00 H new ATOM 0 HD12 LEU A 13 11.961 2.195 1.573 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.339 2.652 1.001 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.254 0.517 -1.271 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.763 2.206 -1.539 1.00 0.00 H new ATOM 0 HD23 LEU A 13 11.027 1.474 -2.556 1.00 0.00 H new