USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 107 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 3 LYS NZ :NH3+ 161:sc= -0.209 (180deg=-0.909) USER MOD Single : A 14 ASN : amide:sc= -1.28! C(o=-1.3!,f=-4.5!) USER MOD ----------------------------------------------------------------- ATOM 19 N LYS A 3 -4.996 -4.459 -0.895 1.00 0.00 N ATOM 20 CA LYS A 3 -4.417 -4.406 0.443 1.00 0.00 C ATOM 21 C LYS A 3 -3.156 -3.548 0.448 1.00 0.00 C ATOM 22 O LYS A 3 -2.154 -3.897 -0.176 1.00 0.00 O ATOM 23 CB LYS A 3 -4.076 -5.818 0.921 1.00 0.00 C ATOM 24 CG LYS A 3 -5.125 -6.283 1.934 1.00 0.00 C ATOM 25 CD LYS A 3 -4.831 -7.724 2.350 1.00 0.00 C ATOM 26 CE LYS A 3 -5.869 -8.182 3.378 1.00 0.00 C ATOM 27 NZ LYS A 3 -7.239 -7.915 2.854 1.00 0.00 N ATOM 0 HA LYS A 3 -5.149 -3.961 1.117 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -4.045 -6.503 0.073 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.086 -5.830 1.376 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -5.115 -5.632 2.808 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.122 -6.216 1.498 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.855 -8.377 1.478 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -3.829 -7.794 2.773 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.748 -9.245 3.584 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.720 -7.656 4.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.928 -8.495 3.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.469 -6.909 2.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -7.277 -8.155 1.843 1.00 0.00 H new ATOM 41 N ARG A 4 -3.212 -2.426 1.158 1.00 0.00 N ATOM 42 CA ARG A 4 -2.066 -1.528 1.238 1.00 0.00 C ATOM 43 C ARG A 4 -0.788 -2.316 1.504 1.00 0.00 C ATOM 44 O ARG A 4 -0.746 -3.167 2.392 1.00 0.00 O ATOM 45 CB ARG A 4 -2.281 -0.505 2.354 1.00 0.00 C ATOM 46 CG ARG A 4 -2.339 -1.224 3.704 1.00 0.00 C ATOM 47 CD ARG A 4 -3.303 -0.485 4.634 1.00 0.00 C ATOM 48 NE ARG A 4 -3.329 -1.126 5.945 1.00 0.00 N ATOM 49 CZ ARG A 4 -4.116 -2.170 6.183 1.00 0.00 C ATOM 50 NH1 ARG A 4 -4.125 -2.725 7.365 1.00 0.00 N ATOM 51 NH2 ARG A 4 -4.880 -2.641 5.236 1.00 0.00 N ATOM 0 H ARG A 4 -4.031 -2.119 1.682 1.00 0.00 H new ATOM 0 HA ARG A 4 -1.967 -1.008 0.285 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -1.471 0.225 2.353 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.206 0.045 2.183 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.668 -2.254 3.566 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.345 -1.264 4.150 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -2.996 0.556 4.736 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.304 -0.481 4.203 1.00 0.00 H new ATOM 0 HE ARG A 4 -2.733 -0.767 6.691 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.528 -2.357 8.106 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.729 -3.526 7.548 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.873 -2.208 4.313 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -5.484 -3.442 5.419 1.00 0.00 H new ATOM 65 N PHE A 5 0.250 -2.029 0.725 1.00 0.00 N ATOM 66 CA PHE A 5 1.524 -2.721 0.882 1.00 0.00 C ATOM 67 C PHE A 5 2.688 -1.735 0.799 1.00 0.00 C ATOM 68 O PHE A 5 3.034 -1.255 -0.281 1.00 0.00 O ATOM 69 CB PHE A 5 1.675 -3.784 -0.207 1.00 0.00 C ATOM 70 CG PHE A 5 2.166 -5.070 0.413 1.00 0.00 C ATOM 71 CD1 PHE A 5 3.536 -5.348 0.456 1.00 0.00 C ATOM 72 CD2 PHE A 5 1.248 -5.985 0.946 1.00 0.00 C ATOM 73 CE1 PHE A 5 3.992 -6.540 1.031 1.00 0.00 C ATOM 74 CE2 PHE A 5 1.703 -7.177 1.520 1.00 0.00 C ATOM 75 CZ PHE A 5 3.075 -7.455 1.563 1.00 0.00 C ATOM 0 H PHE A 5 0.235 -1.328 -0.016 1.00 0.00 H new ATOM 0 HA PHE A 5 1.539 -3.197 1.862 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.719 -3.949 -0.705 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.377 -3.443 -0.969 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.243 -4.642 0.045 1.00 0.00 H new ATOM 0 HD2 PHE A 5 0.190 -5.770 0.914 1.00 0.00 H new ATOM 0 HE1 PHE A 5 5.050 -6.754 1.064 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.996 -7.883 1.930 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.426 -8.375 2.006 1.00 0.00 H new ATOM 85 N ARG A 6 3.288 -1.441 1.947 1.00 0.00 N ATOM 86 CA ARG A 6 4.411 -0.513 1.996 1.00 0.00 C ATOM 87 C ARG A 6 5.715 -1.226 1.648 1.00 0.00 C ATOM 88 O ARG A 6 5.930 -2.374 2.039 1.00 0.00 O ATOM 89 CB ARG A 6 4.514 0.090 3.398 1.00 0.00 C ATOM 90 CG ARG A 6 4.182 1.584 3.341 1.00 0.00 C ATOM 91 CD ARG A 6 4.160 2.156 4.760 1.00 0.00 C ATOM 92 NE ARG A 6 3.181 1.446 5.575 1.00 0.00 N ATOM 93 CZ ARG A 6 3.234 1.483 6.902 1.00 0.00 C ATOM 94 NH1 ARG A 6 2.345 0.841 7.608 1.00 0.00 N ATOM 95 NH2 ARG A 6 4.177 2.159 7.498 1.00 0.00 N ATOM 0 H ARG A 6 3.018 -1.829 2.851 1.00 0.00 H new ATOM 0 HA ARG A 6 4.242 0.278 1.266 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.828 -0.419 4.075 1.00 0.00 H new ATOM 0 HB3 ARG A 6 5.519 -0.055 3.794 1.00 0.00 H new ATOM 0 HG2 ARG A 6 4.922 2.109 2.737 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.215 1.734 2.862 1.00 0.00 H new ATOM 0 HD2 ARG A 6 5.149 2.070 5.210 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.916 3.218 4.728 1.00 0.00 H new ATOM 0 HE ARG A 6 2.442 0.911 5.118 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.609 0.311 7.141 1.00 0.00 H new ATOM 0 HH12 ARG A 6 2.386 0.869 8.627 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.873 2.659 6.945 1.00 0.00 H new ATOM 0 HH22 ARG A 6 4.218 2.188 8.517 1.00 0.00 H new ATOM 109 N PHE A 7 6.582 -0.538 0.911 1.00 0.00 N ATOM 110 CA PHE A 7 7.864 -1.112 0.516 1.00 0.00 C ATOM 111 C PHE A 7 8.937 -0.027 0.340 1.00 0.00 C ATOM 112 O PHE A 7 9.811 -0.162 -0.516 1.00 0.00 O ATOM 113 CB PHE A 7 7.699 -1.874 -0.801 1.00 0.00 C ATOM 114 CG PHE A 7 8.933 -2.703 -1.064 1.00 0.00 C ATOM 115 CD1 PHE A 7 9.837 -2.318 -2.062 1.00 0.00 C ATOM 116 CD2 PHE A 7 9.174 -3.860 -0.311 1.00 0.00 C ATOM 117 CE1 PHE A 7 10.981 -3.088 -2.306 1.00 0.00 C ATOM 118 CE2 PHE A 7 10.318 -4.630 -0.556 1.00 0.00 C ATOM 119 CZ PHE A 7 11.222 -4.243 -1.553 1.00 0.00 C ATOM 0 H PHE A 7 6.422 0.412 0.577 1.00 0.00 H new ATOM 0 HA PHE A 7 8.187 -1.788 1.307 1.00 0.00 H new ATOM 0 HB2 PHE A 7 6.820 -2.517 -0.753 1.00 0.00 H new ATOM 0 HB3 PHE A 7 7.538 -1.174 -1.620 1.00 0.00 H new ATOM 0 HD1 PHE A 7 9.652 -1.427 -2.644 1.00 0.00 H new ATOM 0 HD2 PHE A 7 8.477 -4.158 0.459 1.00 0.00 H new ATOM 0 HE1 PHE A 7 11.678 -2.790 -3.076 1.00 0.00 H new ATOM 0 HE2 PHE A 7 10.503 -5.522 0.024 1.00 0.00 H new ATOM 0 HZ PHE A 7 12.105 -4.836 -1.741 1.00 0.00 H new ATOM 143 N PRO A 9 11.043 2.604 -1.135 1.00 0.00 N ATOM 144 CA PRO A 9 11.151 3.178 -2.507 1.00 0.00 C ATOM 145 C PRO A 9 9.867 3.011 -3.312 1.00 0.00 C ATOM 146 O PRO A 9 9.653 3.700 -4.309 1.00 0.00 O ATOM 147 CB PRO A 9 12.298 2.390 -3.137 1.00 0.00 C ATOM 148 CG PRO A 9 13.171 1.979 -1.998 1.00 0.00 C ATOM 149 CD PRO A 9 12.280 1.890 -0.755 1.00 0.00 C ATOM 0 HA PRO A 9 11.325 4.254 -2.485 1.00 0.00 H new ATOM 0 HB2 PRO A 9 11.926 1.521 -3.680 1.00 0.00 H new ATOM 0 HB3 PRO A 9 12.848 3.001 -3.853 1.00 0.00 H new ATOM 0 HG2 PRO A 9 13.644 1.018 -2.202 1.00 0.00 H new ATOM 0 HG3 PRO A 9 13.972 2.702 -1.846 1.00 0.00 H new ATOM 0 HD2 PRO A 9 12.074 0.854 -0.488 1.00 0.00 H new ATOM 0 HD3 PRO A 9 12.756 2.353 0.109 1.00 0.00 H new ATOM 157 N GLU A 10 9.020 2.097 -2.865 1.00 0.00 N ATOM 158 CA GLU A 10 7.753 1.837 -3.541 1.00 0.00 C ATOM 159 C GLU A 10 6.635 1.631 -2.521 1.00 0.00 C ATOM 160 O GLU A 10 6.860 1.078 -1.444 1.00 0.00 O ATOM 161 CB GLU A 10 7.872 0.592 -4.425 1.00 0.00 C ATOM 162 CG GLU A 10 9.106 0.711 -5.322 1.00 0.00 C ATOM 163 CD GLU A 10 8.879 -0.045 -6.626 1.00 0.00 C ATOM 164 OE1 GLU A 10 9.457 0.349 -7.626 1.00 0.00 O ATOM 165 OE2 GLU A 10 8.129 -1.008 -6.608 1.00 0.00 O ATOM 0 H GLU A 10 9.184 1.522 -2.039 1.00 0.00 H new ATOM 0 HA GLU A 10 7.513 2.700 -4.162 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.947 -0.301 -3.804 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.976 0.481 -5.036 1.00 0.00 H new ATOM 0 HG2 GLU A 10 9.313 1.760 -5.532 1.00 0.00 H new ATOM 0 HG3 GLU A 10 9.979 0.311 -4.807 1.00 0.00 H new ATOM 172 N ILE A 11 5.431 2.077 -2.867 1.00 0.00 N ATOM 173 CA ILE A 11 4.288 1.935 -1.974 1.00 0.00 C ATOM 174 C ILE A 11 2.990 1.842 -2.771 1.00 0.00 C ATOM 175 O ILE A 11 2.888 2.377 -3.876 1.00 0.00 O ATOM 176 CB ILE A 11 4.223 3.134 -1.027 1.00 0.00 C ATOM 177 CG1 ILE A 11 2.843 3.192 -0.366 1.00 0.00 C ATOM 178 CG2 ILE A 11 4.461 4.421 -1.817 1.00 0.00 C ATOM 179 CD1 ILE A 11 2.913 4.089 0.870 1.00 0.00 C ATOM 0 H ILE A 11 5.223 2.537 -3.754 1.00 0.00 H new ATOM 0 HA ILE A 11 4.410 1.018 -1.398 1.00 0.00 H new ATOM 0 HB ILE A 11 4.990 3.030 -0.259 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.106 3.579 -1.069 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.519 2.190 -0.085 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.415 5.276 -1.142 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.444 4.383 -2.287 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.695 4.523 -2.585 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.932 4.133 1.344 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.638 3.682 1.574 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.218 5.093 0.574 1.00 0.00 H new ATOM 191 N ILE A 12 2.000 1.168 -2.198 1.00 0.00 N ATOM 192 CA ILE A 12 0.708 1.017 -2.856 1.00 0.00 C ATOM 193 C ILE A 12 -0.418 1.201 -1.846 1.00 0.00 C ATOM 194 O ILE A 12 -1.116 0.249 -1.499 1.00 0.00 O ATOM 195 CB ILE A 12 0.603 -0.367 -3.500 1.00 0.00 C ATOM 196 CG1 ILE A 12 -0.776 -0.524 -4.145 1.00 0.00 C ATOM 197 CG2 ILE A 12 0.786 -1.442 -2.429 1.00 0.00 C ATOM 198 CD1 ILE A 12 -0.648 -1.331 -5.438 1.00 0.00 C ATOM 0 H ILE A 12 2.066 0.720 -1.284 1.00 0.00 H new ATOM 0 HA ILE A 12 0.620 1.778 -3.632 1.00 0.00 H new ATOM 0 HB ILE A 12 1.377 -0.474 -4.260 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.456 -1.026 -3.457 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -1.203 0.456 -4.357 1.00 0.00 H new ATOM 0 HG21 ILE A 12 0.711 -2.428 -2.887 1.00 0.00 H new ATOM 0 HG22 ILE A 12 1.766 -1.330 -1.965 1.00 0.00 H new ATOM 0 HG23 ILE A 12 0.011 -1.335 -1.670 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.631 -1.442 -5.896 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.017 -0.811 -6.127 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.239 -2.316 -5.213 1.00 0.00 H new ATOM 210 N PHE A 13 -0.581 2.433 -1.374 1.00 0.00 N ATOM 211 CA PHE A 13 -1.621 2.738 -0.398 1.00 0.00 C ATOM 212 C PHE A 13 -2.924 3.103 -1.100 1.00 0.00 C ATOM 213 O PHE A 13 -3.897 3.498 -0.457 1.00 0.00 O ATOM 214 CB PHE A 13 -1.174 3.901 0.490 1.00 0.00 C ATOM 215 CG PHE A 13 -0.872 3.388 1.879 1.00 0.00 C ATOM 216 CD1 PHE A 13 0.024 2.326 2.054 1.00 0.00 C ATOM 217 CD2 PHE A 13 -1.488 3.974 2.993 1.00 0.00 C ATOM 218 CE1 PHE A 13 0.305 1.851 3.340 1.00 0.00 C ATOM 219 CE2 PHE A 13 -1.206 3.498 4.279 1.00 0.00 C ATOM 220 CZ PHE A 13 -0.310 2.437 4.452 1.00 0.00 C ATOM 0 H PHE A 13 -0.010 3.232 -1.650 1.00 0.00 H new ATOM 0 HA PHE A 13 -1.789 1.854 0.217 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -0.290 4.377 0.066 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -1.955 4.660 0.533 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.498 1.873 1.196 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -2.180 4.792 2.860 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.996 1.032 3.474 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.680 3.950 5.138 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.093 2.070 5.444 1.00 0.00 H new ATOM 230 N ASN A 14 -2.933 2.969 -2.421 1.00 0.00 N ATOM 231 CA ASN A 14 -4.122 3.289 -3.203 1.00 0.00 C ATOM 232 C ASN A 14 -5.099 2.118 -3.197 1.00 0.00 C ATOM 233 O ASN A 14 -4.932 1.163 -2.439 1.00 0.00 O ATOM 234 CB ASN A 14 -3.725 3.620 -4.643 1.00 0.00 C ATOM 235 CG ASN A 14 -2.415 4.400 -4.658 1.00 0.00 C ATOM 236 OD1 ASN A 14 -1.969 4.883 -3.617 1.00 0.00 O ATOM 237 ND2 ASN A 14 -1.770 4.554 -5.781 1.00 0.00 N ATOM 0 H ASN A 14 -2.137 2.644 -2.970 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.609 4.154 -2.753 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -3.617 2.701 -5.219 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -4.511 4.205 -5.120 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.894 5.076 -5.798 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.142 4.153 -6.642 1.00 0.00 H new