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 7.546 1.281 -1.794 1.00 0.00 N ATOM 94 CA ASP A 134 6.743 2.344 -2.461 1.00 0.00 C ATOM 95 C ASP A 134 6.152 3.246 -1.343 1.00 0.00 C ATOM 96 O ASP A 134 4.998 3.093 -0.929 1.00 0.00 O ATOM 97 CB ASP A 134 5.639 1.737 -3.376 1.00 0.00 C ATOM 98 CG ASP A 134 6.157 1.005 -4.624 1.00 0.00 C ATOM 99 OD1 ASP A 134 6.328 1.561 -5.708 1.00 0.00 O ATOM 100 OD2 ASP A 134 6.403 -0.324 -4.388 1.00 0.00 O ATOM 0 HA ASP A 134 7.371 2.940 -3.123 1.00 0.00 H new ATOM 0 HB2 ASP A 134 5.043 1.041 -2.787 1.00 0.00 H new ATOM 0 HB3 ASP A 134 4.972 2.538 -3.694 1.00 0.00 H new ATOM 106 N GLU A 135 6.962 4.208 -0.859 1.00 0.00 N ATOM 107 CA GLU A 135 6.557 5.143 0.234 1.00 0.00 C ATOM 108 C GLU A 135 5.520 6.207 -0.241 1.00 0.00 C ATOM 109 O GLU A 135 4.480 6.357 0.407 1.00 0.00 O ATOM 110 CB GLU A 135 7.814 5.815 0.858 1.00 0.00 C ATOM 111 CG GLU A 135 8.740 4.842 1.623 1.00 0.00 C ATOM 112 CD GLU A 135 9.983 5.525 2.196 1.00 0.00 C ATOM 113 OE1 GLU A 135 11.069 5.549 1.618 1.00 0.00 O ATOM 114 OE2 GLU A 135 9.743 6.099 3.419 1.00 0.00 O ATOM 0 H GLU A 135 7.909 4.366 -1.204 1.00 0.00 H new ATOM 0 HA GLU A 135 6.056 4.553 1.002 1.00 0.00 H new ATOM 0 HB2 GLU A 135 8.387 6.295 0.065 1.00 0.00 H new ATOM 0 HB3 GLU A 135 7.491 6.602 1.539 1.00 0.00 H new ATOM 0 HG2 GLU A 135 8.180 4.379 2.435 1.00 0.00 H new ATOM 0 HG3 GLU A 135 9.049 4.041 0.952 1.00 0.00 H new ATOM 122 N GLN A 136 5.778 6.912 -1.364 1.00 0.00 N ATOM 123 CA GLN A 136 4.797 7.858 -1.975 1.00 0.00 C ATOM 124 C GLN A 136 3.561 7.197 -2.677 1.00 0.00 C ATOM 125 O GLN A 136 2.550 7.888 -2.835 1.00 0.00 O ATOM 126 CB GLN A 136 5.537 8.779 -2.987 1.00 0.00 C ATOM 127 CG GLN A 136 6.551 9.768 -2.363 1.00 0.00 C ATOM 128 CD GLN A 136 7.245 10.658 -3.407 1.00 0.00 C ATOM 129 OE1 GLN A 136 8.228 10.262 -4.032 1.00 0.00 O ATOM 130 NE2 GLN A 136 6.757 11.872 -3.617 1.00 0.00 N ATOM 0 H GLN A 136 6.659 6.849 -1.874 1.00 0.00 H new ATOM 0 HA GLN A 136 4.380 8.420 -1.139 1.00 0.00 H new ATOM 0 HB2 GLN A 136 6.063 8.152 -3.707 1.00 0.00 H new ATOM 0 HB3 GLN A 136 4.794 9.350 -3.544 1.00 0.00 H new ATOM 0 HG2 GLN A 136 6.035 10.400 -1.640 1.00 0.00 H new ATOM 0 HG3 GLN A 136 7.306 9.206 -1.813 1.00 0.00 H new ATOM 0 HE21 GLN A 136 5.942 12.191 -3.094 1.00 0.00 H new ATOM 0 HE22 GLN A 136 7.197 12.487 -4.302 1.00 0.00 H new ATOM 139 N PHE A 137 3.622 5.908 -3.082 1.00 0.00 N ATOM 140 CA PHE A 137 2.493 5.200 -3.734 1.00 0.00 C ATOM 141 C PHE A 137 2.007 4.060 -2.797 1.00 0.00 C ATOM 142 O PHE A 137 2.725 3.091 -2.537 1.00 0.00 O ATOM 143 CB PHE A 137 2.935 4.661 -5.131 1.00 0.00 C ATOM 144 CG PHE A 137 1.864 3.821 -5.866 1.00 0.00 C ATOM 145 CD1 PHE A 137 0.754 4.439 -6.456 1.00 0.00 C ATOM 146 CD2 PHE A 137 1.942 2.422 -5.855 1.00 0.00 C ATOM 147 CE1 PHE A 137 -0.258 3.670 -7.026 1.00 0.00 C ATOM 148 CE2 PHE A 137 0.928 1.656 -6.425 1.00 0.00 C ATOM 149 CZ PHE A 137 -0.171 2.280 -7.009 1.00 0.00 C ATOM 0 H PHE A 137 4.454 5.329 -2.967 1.00 0.00 H new ATOM 0 HA PHE A 137 1.661 5.884 -3.902 1.00 0.00 H new ATOM 0 HB2 PHE A 137 3.210 5.507 -5.761 1.00 0.00 H new ATOM 0 HB3 PHE A 137 3.831 4.053 -5.004 1.00 0.00 H new ATOM 0 HD1 PHE A 137 0.682 5.517 -6.469 1.00 0.00 H new ATOM 0 HD2 PHE A 137 2.793 1.935 -5.402 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -1.111 4.152 -7.481 1.00 0.00 H new ATOM 0 HE2 PHE A 137 0.994 0.578 -6.414 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.957 1.685 -7.450 1.00 0.00 H new ATOM 159 N ILE A 138 0.737 4.164 -2.377 1.00 0.00 N ATOM 160 CA ILE A 138 0.020 3.061 -1.674 1.00 0.00 C ATOM 161 C ILE A 138 -0.821 2.285 -2.758 1.00 0.00 C ATOM 162 O ILE A 138 -1.391 2.935 -3.646 1.00 0.00 O ATOM 163 CB ILE A 138 -0.823 3.563 -0.444 1.00 0.00 C ATOM 164 CG1 ILE A 138 -1.960 4.595 -0.740 1.00 0.00 C ATOM 165 CG2 ILE A 138 0.125 4.149 0.637 1.00 0.00 C ATOM 166 CD1 ILE A 138 -3.318 3.993 -1.138 1.00 0.00 C ATOM 0 H ILE A 138 0.172 5.003 -2.508 1.00 0.00 H new ATOM 0 HA ILE A 138 0.733 2.375 -1.217 1.00 0.00 H new ATOM 0 HB ILE A 138 -1.345 2.669 -0.102 1.00 0.00 H new ATOM 0 HG12 ILE A 138 -2.103 5.214 0.145 1.00 0.00 H new ATOM 0 HG13 ILE A 138 -1.627 5.255 -1.541 1.00 0.00 H new ATOM 0 HG21 ILE A 138 -0.463 4.496 1.487 1.00 0.00 H new ATOM 0 HG22 ILE A 138 0.821 3.378 0.967 1.00 0.00 H new ATOM 0 HG23 ILE A 138 0.683 4.986 0.217 1.00 0.00 H new ATOM 0 HD11 ILE A 138 -4.032 4.796 -1.320 1.00 0.00 H new ATOM 0 HD12 ILE A 138 -3.201 3.399 -2.044 1.00 0.00 H new ATOM 0 HD13 ILE A 138 -3.684 3.357 -0.332 1.00 0.00 H new ATOM 178 N PRO A 139 -0.947 0.925 -2.752 1.00 0.00 N ATOM 179 CA PRO A 139 -1.720 0.180 -3.784 1.00 0.00 C ATOM 180 C PRO A 139 -3.269 0.351 -3.664 1.00 0.00 C ATOM 181 O PRO A 139 -3.791 0.834 -2.653 1.00 0.00 O ATOM 182 CB PRO A 139 -1.216 -1.264 -3.584 1.00 0.00 C ATOM 183 CG PRO A 139 -0.808 -1.353 -2.115 1.00 0.00 C ATOM 184 CD PRO A 139 -0.296 0.042 -1.768 1.00 0.00 C ATOM 0 HA PRO A 139 -1.556 0.548 -4.797 1.00 0.00 H new ATOM 0 HB2 PRO A 139 -1.996 -1.988 -3.819 1.00 0.00 H new ATOM 0 HB3 PRO A 139 -0.372 -1.480 -4.240 1.00 0.00 H new ATOM 0 HG2 PRO A 139 -1.653 -1.632 -1.486 1.00 0.00 H new ATOM 0 HG3 PRO A 139 -0.035 -2.107 -1.964 1.00 0.00 H new ATOM 0 HD2 PRO A 139 -0.560 0.320 -0.748 1.00 0.00 H new ATOM 0 HD3 PRO A 139 0.790 0.097 -1.842 1.00 0.00 H new ATOM 192 N LYS A 140 -3.987 -0.051 -4.732 1.00 0.00 N ATOM 193 CA LYS A 140 -5.456 0.128 -4.861 1.00 0.00 C ATOM 194 C LYS A 140 -6.223 -0.800 -3.871 1.00 0.00 C ATOM 195 O LYS A 140 -6.290 -2.022 -4.042 1.00 0.00 O ATOM 196 CB LYS A 140 -5.843 -0.131 -6.344 1.00 0.00 C ATOM 197 CG LYS A 140 -7.298 0.244 -6.707 1.00 0.00 C ATOM 198 CD LYS A 140 -7.630 0.003 -8.196 1.00 0.00 C ATOM 199 CE LYS A 140 -9.083 0.326 -8.596 1.00 0.00 C ATOM 200 NZ LYS A 140 -9.385 1.771 -8.591 1.00 0.00 N ATOM 0 H LYS A 140 -3.565 -0.513 -5.538 1.00 0.00 H new ATOM 0 HA LYS A 140 -5.742 1.145 -4.593 1.00 0.00 H new ATOM 0 HB2 LYS A 140 -5.166 0.433 -6.986 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -5.688 -1.187 -6.567 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -7.982 -0.338 -6.089 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -7.467 1.294 -6.468 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -6.958 0.607 -8.806 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -7.426 -1.041 -8.435 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -9.276 -0.074 -9.591 1.00 0.00 H new ATOM 0 HE3 LYS A 140 -9.762 -0.182 -7.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 -10.376 1.919 -8.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 -9.231 2.154 -7.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -8.760 2.259 -9.265 1.00 0.00 H new ATOM 213 N GLY A 141 -6.774 -0.157 -2.835 1.00 0.00 N ATOM 214 CA GLY A 141 -7.493 -0.843 -1.732 1.00 0.00 C ATOM 215 C GLY A 141 -6.828 -0.871 -0.329 1.00 0.00 C ATOM 216 O GLY A 141 -7.458 -1.387 0.598 1.00 0.00 O ATOM 0 H GLY A 141 -6.739 0.857 -2.729 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -8.470 -0.372 -1.628 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -7.667 -1.874 -2.039 1.00 0.00 H new ATOM 220 N CYS A 142 -5.604 -0.336 -0.150 1.00 0.00 N ATOM 221 CA CYS A 142 -4.883 -0.354 1.151 1.00 0.00 C ATOM 222 C CYS A 142 -5.372 0.770 2.109 1.00 0.00 C ATOM 223 O CYS A 142 -6.013 0.467 3.119 1.00 0.00 O ATOM 224 CB CYS A 142 -3.369 -0.321 0.855 1.00 0.00 C ATOM 225 SG CYS A 142 -2.433 -0.711 2.340 1.00 0.00 S ATOM 0 H CYS A 142 -5.083 0.121 -0.898 1.00 0.00 H new ATOM 0 HA CYS A 142 -5.104 -1.271 1.698 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -3.130 -1.036 0.068 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -3.085 0.665 0.487 1.00 0.00 H new ATOM 0 HG CYS A 142 -1.161 -0.681 2.072 1.00 0.00 H new