USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 66 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 136 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 140 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 142 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N ASP A 134 7.817 1.587 -0.532 1.00 0.00 N ATOM 94 CA ASP A 134 7.046 2.412 -1.505 1.00 0.00 C ATOM 95 C ASP A 134 6.403 3.598 -0.731 1.00 0.00 C ATOM 96 O ASP A 134 5.230 3.563 -0.348 1.00 0.00 O ATOM 97 CB ASP A 134 5.993 1.536 -2.246 1.00 0.00 C ATOM 98 CG ASP A 134 6.577 0.499 -3.217 1.00 0.00 C ATOM 99 OD1 ASP A 134 6.696 0.697 -4.425 1.00 0.00 O ATOM 100 OD2 ASP A 134 6.941 -0.662 -2.583 1.00 0.00 O ATOM 0 HA ASP A 134 7.701 2.816 -2.277 1.00 0.00 H new ATOM 0 HB2 ASP A 134 5.388 1.016 -1.503 1.00 0.00 H new ATOM 0 HB3 ASP A 134 5.322 2.192 -2.800 1.00 0.00 H new ATOM 106 N GLU A 135 7.192 4.669 -0.517 1.00 0.00 N ATOM 107 CA GLU A 135 6.740 5.877 0.239 1.00 0.00 C ATOM 108 C GLU A 135 5.688 6.722 -0.543 1.00 0.00 C ATOM 109 O GLU A 135 4.628 7.020 0.016 1.00 0.00 O ATOM 110 CB GLU A 135 7.963 6.747 0.648 1.00 0.00 C ATOM 111 CG GLU A 135 8.905 6.080 1.677 1.00 0.00 C ATOM 112 CD GLU A 135 10.095 6.966 2.051 1.00 0.00 C ATOM 113 OE1 GLU A 135 10.091 7.737 3.010 1.00 0.00 O ATOM 114 OE2 GLU A 135 11.155 6.799 1.197 1.00 0.00 O ATOM 0 H GLU A 135 8.152 4.732 -0.855 1.00 0.00 H new ATOM 0 HA GLU A 135 6.239 5.522 1.140 1.00 0.00 H new ATOM 0 HB2 GLU A 135 8.536 6.990 -0.247 1.00 0.00 H new ATOM 0 HB3 GLU A 135 7.602 7.689 1.061 1.00 0.00 H new ATOM 0 HG2 GLU A 135 8.340 5.839 2.577 1.00 0.00 H new ATOM 0 HG3 GLU A 135 9.273 5.138 1.270 1.00 0.00 H new ATOM 122 N GLN A 136 5.957 7.077 -1.817 1.00 0.00 N ATOM 123 CA GLN A 136 4.974 7.784 -2.688 1.00 0.00 C ATOM 124 C GLN A 136 3.818 6.901 -3.270 1.00 0.00 C ATOM 125 O GLN A 136 2.815 7.478 -3.702 1.00 0.00 O ATOM 126 CB GLN A 136 5.736 8.480 -3.856 1.00 0.00 C ATOM 127 CG GLN A 136 6.759 9.583 -3.484 1.00 0.00 C ATOM 128 CD GLN A 136 6.152 10.831 -2.817 1.00 0.00 C ATOM 129 OE1 GLN A 136 5.513 11.657 -3.469 1.00 0.00 O ATOM 130 NE2 GLN A 136 6.336 10.996 -1.515 1.00 0.00 N ATOM 0 H GLN A 136 6.849 6.888 -2.274 1.00 0.00 H new ATOM 0 HA GLN A 136 4.476 8.502 -2.036 1.00 0.00 H new ATOM 0 HB2 GLN A 136 6.262 7.710 -4.421 1.00 0.00 H new ATOM 0 HB3 GLN A 136 4.997 8.919 -4.526 1.00 0.00 H new ATOM 0 HG2 GLN A 136 7.504 9.156 -2.813 1.00 0.00 H new ATOM 0 HG3 GLN A 136 7.284 9.891 -4.388 1.00 0.00 H new ATOM 0 HE21 GLN A 136 6.867 10.306 -0.983 1.00 0.00 H new ATOM 0 HE22 GLN A 136 5.947 11.813 -1.044 1.00 0.00 H new ATOM 139 N PHE A 137 3.930 5.553 -3.283 1.00 0.00 N ATOM 140 CA PHE A 137 2.895 4.649 -3.845 1.00 0.00 C ATOM 141 C PHE A 137 2.281 3.776 -2.712 1.00 0.00 C ATOM 142 O PHE A 137 2.977 3.042 -2.005 1.00 0.00 O ATOM 143 CB PHE A 137 3.521 3.770 -4.974 1.00 0.00 C ATOM 144 CG PHE A 137 2.565 2.711 -5.577 1.00 0.00 C ATOM 145 CD1 PHE A 137 1.533 3.091 -6.443 1.00 0.00 C ATOM 146 CD2 PHE A 137 2.651 1.376 -5.159 1.00 0.00 C ATOM 147 CE1 PHE A 137 0.603 2.151 -6.883 1.00 0.00 C ATOM 148 CE2 PHE A 137 1.719 0.440 -5.599 1.00 0.00 C ATOM 149 CZ PHE A 137 0.698 0.828 -6.461 1.00 0.00 C ATOM 0 H PHE A 137 4.739 5.060 -2.905 1.00 0.00 H new ATOM 0 HA PHE A 137 2.090 5.238 -4.284 1.00 0.00 H new ATOM 0 HB2 PHE A 137 3.868 4.424 -5.774 1.00 0.00 H new ATOM 0 HB3 PHE A 137 4.399 3.262 -4.575 1.00 0.00 H new ATOM 0 HD1 PHE A 137 1.457 4.117 -6.772 1.00 0.00 H new ATOM 0 HD2 PHE A 137 3.444 1.072 -4.492 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -0.191 2.449 -7.551 1.00 0.00 H new ATOM 0 HE2 PHE A 137 1.788 -0.587 -5.271 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.023 0.100 -6.804 1.00 0.00 H new ATOM 159 N ILE A 138 0.943 3.823 -2.635 1.00 0.00 N ATOM 160 CA ILE A 138 0.126 2.850 -1.857 1.00 0.00 C ATOM 161 C ILE A 138 -0.937 2.270 -2.865 1.00 0.00 C ATOM 162 O ILE A 138 -1.503 3.044 -3.651 1.00 0.00 O ATOM 163 CB ILE A 138 -0.495 3.429 -0.533 1.00 0.00 C ATOM 164 CG1 ILE A 138 -1.433 4.669 -0.692 1.00 0.00 C ATOM 165 CG2 ILE A 138 0.635 3.756 0.479 1.00 0.00 C ATOM 166 CD1 ILE A 138 -2.923 4.338 -0.883 1.00 0.00 C ATOM 0 H ILE A 138 0.385 4.534 -3.108 1.00 0.00 H new ATOM 0 HA ILE A 138 0.761 2.054 -1.467 1.00 0.00 H new ATOM 0 HB ILE A 138 -1.148 2.635 -0.169 1.00 0.00 H new ATOM 0 HG12 ILE A 138 -1.327 5.301 0.190 1.00 0.00 H new ATOM 0 HG13 ILE A 138 -1.094 5.255 -1.547 1.00 0.00 H new ATOM 0 HG21 ILE A 138 0.199 4.157 1.394 1.00 0.00 H new ATOM 0 HG22 ILE A 138 1.191 2.847 0.710 1.00 0.00 H new ATOM 0 HG23 ILE A 138 1.310 4.494 0.045 1.00 0.00 H new ATOM 0 HD11 ILE A 138 -3.491 5.263 -0.984 1.00 0.00 H new ATOM 0 HD12 ILE A 138 -3.049 3.735 -1.782 1.00 0.00 H new ATOM 0 HD13 ILE A 138 -3.286 3.782 -0.019 1.00 0.00 H new ATOM 178 N PRO A 139 -1.265 0.944 -2.896 1.00 0.00 N ATOM 179 CA PRO A 139 -2.216 0.364 -3.885 1.00 0.00 C ATOM 180 C PRO A 139 -3.710 0.749 -3.658 1.00 0.00 C ATOM 181 O PRO A 139 -4.108 1.200 -2.577 1.00 0.00 O ATOM 182 CB PRO A 139 -1.947 -1.150 -3.740 1.00 0.00 C ATOM 183 CG PRO A 139 -1.465 -1.340 -2.302 1.00 0.00 C ATOM 184 CD PRO A 139 -0.667 -0.072 -2.012 1.00 0.00 C ATOM 0 HA PRO A 139 -2.054 0.748 -4.892 1.00 0.00 H new ATOM 0 HB2 PRO A 139 -2.850 -1.730 -3.932 1.00 0.00 H new ATOM 0 HB3 PRO A 139 -1.195 -1.486 -4.454 1.00 0.00 H new ATOM 0 HG2 PRO A 139 -2.301 -1.452 -1.612 1.00 0.00 H new ATOM 0 HG3 PRO A 139 -0.847 -2.232 -2.202 1.00 0.00 H new ATOM 0 HD2 PRO A 139 -0.746 0.217 -0.964 1.00 0.00 H new ATOM 0 HD3 PRO A 139 0.393 -0.211 -2.226 1.00 0.00 H new ATOM 192 N LYS A 140 -4.524 0.541 -4.712 1.00 0.00 N ATOM 193 CA LYS A 140 -5.983 0.831 -4.695 1.00 0.00 C ATOM 194 C LYS A 140 -6.705 -0.301 -3.910 1.00 0.00 C ATOM 195 O LYS A 140 -6.895 -1.419 -4.402 1.00 0.00 O ATOM 196 CB LYS A 140 -6.533 0.956 -6.143 1.00 0.00 C ATOM 197 CG LYS A 140 -6.058 2.210 -6.916 1.00 0.00 C ATOM 198 CD LYS A 140 -6.582 2.321 -8.363 1.00 0.00 C ATOM 199 CE LYS A 140 -8.087 2.637 -8.480 1.00 0.00 C ATOM 200 NZ LYS A 140 -8.500 2.783 -9.887 1.00 0.00 N ATOM 0 H LYS A 140 -4.194 0.167 -5.602 1.00 0.00 H new ATOM 0 HA LYS A 140 -6.167 1.784 -4.199 1.00 0.00 H new ATOM 0 HB2 LYS A 140 -6.241 0.069 -6.705 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -7.622 0.963 -6.103 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -6.368 3.097 -6.364 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -4.968 2.213 -6.939 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -6.020 3.099 -8.880 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -6.380 1.384 -8.881 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -8.665 1.841 -8.011 1.00 0.00 H new ATOM 0 HE3 LYS A 140 -8.310 3.555 -7.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 -9.517 2.995 -9.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 -7.966 3.559 -10.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -8.309 1.898 -10.399 1.00 0.00 H new ATOM 213 N GLY A 141 -7.058 0.035 -2.664 1.00 0.00 N ATOM 214 CA GLY A 141 -7.614 -0.926 -1.680 1.00 0.00 C ATOM 215 C GLY A 141 -6.725 -1.263 -0.454 1.00 0.00 C ATOM 216 O GLY A 141 -6.919 -2.329 0.136 1.00 0.00 O ATOM 0 H GLY A 141 -6.969 0.983 -2.299 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -8.561 -0.529 -1.314 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -7.839 -1.856 -2.203 1.00 0.00 H new ATOM 220 N CYS A 142 -5.794 -0.373 -0.050 1.00 0.00 N ATOM 221 CA CYS A 142 -4.940 -0.559 1.157 1.00 0.00 C ATOM 222 C CYS A 142 -5.763 -0.461 2.476 1.00 0.00 C ATOM 223 O CYS A 142 -5.873 -1.459 3.194 1.00 0.00 O ATOM 224 CB CYS A 142 -3.756 0.436 1.101 1.00 0.00 C ATOM 225 SG CYS A 142 -2.744 0.263 2.585 1.00 0.00 S ATOM 0 H CYS A 142 -5.608 0.498 -0.548 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.531 -1.569 1.156 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -3.152 0.248 0.213 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -4.130 1.457 1.021 1.00 0.00 H new ATOM 0 HG CYS A 142 -1.750 1.099 2.532 1.00 0.00 H new