USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 61 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 106 N GLU A 135 6.516 3.855 0.970 1.00 0.00 N ATOM 107 CA GLU A 135 6.107 4.813 2.040 1.00 0.00 C ATOM 108 C GLU A 135 5.251 5.997 1.500 1.00 0.00 C ATOM 109 O GLU A 135 4.266 6.352 2.155 1.00 0.00 O ATOM 110 CB GLU A 135 7.369 5.299 2.803 1.00 0.00 C ATOM 111 CG GLU A 135 8.100 4.175 3.577 1.00 0.00 C ATOM 112 CD GLU A 135 9.321 4.673 4.352 1.00 0.00 C ATOM 113 OE1 GLU A 135 9.291 4.976 5.544 1.00 0.00 O ATOM 114 OE2 GLU A 135 10.443 4.738 3.565 1.00 0.00 O ATOM 0 HA GLU A 135 5.453 4.288 2.736 1.00 0.00 H new ATOM 0 HB2 GLU A 135 8.062 5.748 2.092 1.00 0.00 H new ATOM 0 HB3 GLU A 135 7.080 6.082 3.504 1.00 0.00 H new ATOM 0 HG2 GLU A 135 7.402 3.708 4.272 1.00 0.00 H new ATOM 0 HG3 GLU A 135 8.414 3.403 2.874 1.00 0.00 H new ATOM 122 N GLN A 136 5.573 6.575 0.320 1.00 0.00 N ATOM 123 CA GLN A 136 4.649 7.506 -0.402 1.00 0.00 C ATOM 124 C GLN A 136 3.593 6.799 -1.335 1.00 0.00 C ATOM 125 O GLN A 136 2.990 7.460 -2.186 1.00 0.00 O ATOM 126 CB GLN A 136 5.516 8.530 -1.194 1.00 0.00 C ATOM 127 CG GLN A 136 6.335 9.520 -0.329 1.00 0.00 C ATOM 128 CD GLN A 136 7.126 10.539 -1.164 1.00 0.00 C ATOM 129 OE1 GLN A 136 6.603 11.578 -1.568 1.00 0.00 O ATOM 130 NE2 GLN A 136 8.395 10.272 -1.439 1.00 0.00 N ATOM 0 H GLN A 136 6.460 6.419 -0.158 1.00 0.00 H new ATOM 0 HA GLN A 136 4.037 8.007 0.348 1.00 0.00 H new ATOM 0 HB2 GLN A 136 6.205 7.978 -1.834 1.00 0.00 H new ATOM 0 HB3 GLN A 136 4.861 9.104 -1.850 1.00 0.00 H new ATOM 0 HG2 GLN A 136 5.660 10.054 0.340 1.00 0.00 H new ATOM 0 HG3 GLN A 136 7.027 8.958 0.299 1.00 0.00 H new ATOM 0 HE21 GLN A 136 8.820 9.409 -1.100 1.00 0.00 H new ATOM 0 HE22 GLN A 136 8.947 10.930 -1.990 1.00 0.00 H new ATOM 139 N PHE A 137 3.319 5.490 -1.142 1.00 0.00 N ATOM 140 CA PHE A 137 2.234 4.758 -1.836 1.00 0.00 C ATOM 141 C PHE A 137 1.753 3.642 -0.875 1.00 0.00 C ATOM 142 O PHE A 137 2.479 2.681 -0.602 1.00 0.00 O ATOM 143 CB PHE A 137 2.701 4.160 -3.201 1.00 0.00 C ATOM 144 CG PHE A 137 1.672 3.252 -3.922 1.00 0.00 C ATOM 145 CD1 PHE A 137 0.551 3.806 -4.551 1.00 0.00 C ATOM 146 CD2 PHE A 137 1.808 1.856 -3.876 1.00 0.00 C ATOM 147 CE1 PHE A 137 -0.400 2.983 -5.149 1.00 0.00 C ATOM 148 CE2 PHE A 137 0.853 1.036 -4.473 1.00 0.00 C ATOM 149 CZ PHE A 137 -0.244 1.601 -5.115 1.00 0.00 C ATOM 0 H PHE A 137 3.849 4.906 -0.495 1.00 0.00 H new ATOM 0 HA PHE A 137 1.422 5.444 -2.078 1.00 0.00 H new ATOM 0 HB2 PHE A 137 2.962 4.982 -3.867 1.00 0.00 H new ATOM 0 HB3 PHE A 137 3.611 3.585 -3.033 1.00 0.00 H new ATOM 0 HD1 PHE A 137 0.423 4.878 -4.573 1.00 0.00 H new ATOM 0 HD2 PHE A 137 2.657 1.415 -3.375 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -1.259 3.418 -5.639 1.00 0.00 H new ATOM 0 HE2 PHE A 137 0.964 -0.038 -4.437 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.977 0.965 -5.589 1.00 0.00 H new ATOM 159 N ILE A 138 0.481 3.724 -0.463 1.00 0.00 N ATOM 160 CA ILE A 138 -0.296 2.536 -0.045 1.00 0.00 C ATOM 161 C ILE A 138 -1.477 2.389 -1.092 1.00 0.00 C ATOM 162 O ILE A 138 -1.989 3.404 -1.587 1.00 0.00 O ATOM 163 CB ILE A 138 -0.693 2.545 1.461 1.00 0.00 C ATOM 164 CG1 ILE A 138 -1.740 3.609 1.867 1.00 0.00 C ATOM 165 CG2 ILE A 138 0.560 2.637 2.378 1.00 0.00 C ATOM 166 CD1 ILE A 138 -3.189 3.150 1.648 1.00 0.00 C ATOM 0 H ILE A 138 -0.038 4.600 -0.408 1.00 0.00 H new ATOM 0 HA ILE A 138 0.306 1.628 -0.075 1.00 0.00 H new ATOM 0 HB ILE A 138 -1.189 1.586 1.610 1.00 0.00 H new ATOM 0 HG12 ILE A 138 -1.601 3.862 2.918 1.00 0.00 H new ATOM 0 HG13 ILE A 138 -1.564 4.519 1.294 1.00 0.00 H new ATOM 0 HG21 ILE A 138 0.247 2.641 3.422 1.00 0.00 H new ATOM 0 HG22 ILE A 138 1.207 1.779 2.197 1.00 0.00 H new ATOM 0 HG23 ILE A 138 1.105 3.555 2.159 1.00 0.00 H new ATOM 0 HD11 ILE A 138 -3.872 3.943 1.953 1.00 0.00 H new ATOM 0 HD12 ILE A 138 -3.343 2.924 0.593 1.00 0.00 H new ATOM 0 HD13 ILE A 138 -3.382 2.257 2.243 1.00 0.00 H new ATOM 178 N PRO A 139 -1.964 1.169 -1.456 1.00 0.00 N ATOM 179 CA PRO A 139 -2.962 0.977 -2.546 1.00 0.00 C ATOM 180 C PRO A 139 -4.447 1.228 -2.131 1.00 0.00 C ATOM 181 O PRO A 139 -4.762 1.474 -0.961 1.00 0.00 O ATOM 182 CB PRO A 139 -2.661 -0.485 -2.950 1.00 0.00 C ATOM 183 CG PRO A 139 -2.190 -1.180 -1.674 1.00 0.00 C ATOM 184 CD PRO A 139 -1.469 -0.091 -0.890 1.00 0.00 C ATOM 0 HA PRO A 139 -2.867 1.700 -3.357 1.00 0.00 H new ATOM 0 HB2 PRO A 139 -3.550 -0.970 -3.354 1.00 0.00 H new ATOM 0 HB3 PRO A 139 -1.895 -0.527 -3.724 1.00 0.00 H new ATOM 0 HG2 PRO A 139 -3.030 -1.585 -1.110 1.00 0.00 H new ATOM 0 HG3 PRO A 139 -1.525 -2.014 -1.899 1.00 0.00 H new ATOM 0 HD2 PRO A 139 -1.689 -0.159 0.175 1.00 0.00 H new ATOM 0 HD3 PRO A 139 -0.388 -0.176 -0.998 1.00 0.00 H new ATOM 192 N LYS A 140 -5.358 1.122 -3.122 1.00 0.00 N ATOM 193 CA LYS A 140 -6.827 1.100 -2.878 1.00 0.00 C ATOM 194 C LYS A 140 -7.228 -0.384 -2.603 1.00 0.00 C ATOM 195 O LYS A 140 -7.679 -1.136 -3.473 1.00 0.00 O ATOM 196 CB LYS A 140 -7.558 1.744 -4.085 1.00 0.00 C ATOM 197 CG LYS A 140 -9.069 1.973 -3.856 1.00 0.00 C ATOM 198 CD LYS A 140 -9.776 2.632 -5.055 1.00 0.00 C ATOM 199 CE LYS A 140 -11.280 2.843 -4.800 1.00 0.00 C ATOM 200 NZ LYS A 140 -11.941 3.470 -5.958 1.00 0.00 N ATOM 0 H LYS A 140 -5.105 1.050 -4.107 1.00 0.00 H new ATOM 0 HA LYS A 140 -7.120 1.690 -2.010 1.00 0.00 H new ATOM 0 HB2 LYS A 140 -7.087 2.700 -4.314 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -7.426 1.106 -4.959 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -9.546 1.016 -3.643 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -9.205 2.600 -2.974 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -9.307 3.593 -5.268 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -9.643 2.010 -5.940 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -11.752 1.884 -4.586 1.00 0.00 H new ATOM 0 HE3 LYS A 140 -11.416 3.470 -3.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 -12.953 3.598 -5.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 -11.506 4.396 -6.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -11.831 2.860 -6.793 1.00 0.00 H new ATOM 213 N GLY A 141 -6.987 -0.758 -1.346 1.00 0.00 N ATOM 214 CA GLY A 141 -6.999 -2.164 -0.892 1.00 0.00 C ATOM 215 C GLY A 141 -6.622 -2.292 0.596 1.00 0.00 C ATOM 216 O GLY A 141 -7.394 -2.827 1.396 1.00 0.00 O ATOM 0 H GLY A 141 -6.775 -0.094 -0.602 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -7.990 -2.589 -1.053 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -6.301 -2.746 -1.494 1.00 0.00 H new ATOM 220 N CYS A 142 -5.431 -1.776 0.944 1.00 0.00 N ATOM 221 CA CYS A 142 -4.944 -1.667 2.348 1.00 0.00 C ATOM 222 C CYS A 142 -5.806 -0.697 3.211 1.00 0.00 C ATOM 223 O CYS A 142 -6.455 -1.123 4.170 1.00 0.00 O ATOM 224 CB CYS A 142 -3.450 -1.264 2.306 1.00 0.00 C ATOM 225 SG CYS A 142 -2.624 -1.713 3.842 1.00 0.00 S ATOM 0 H CYS A 142 -4.766 -1.417 0.259 1.00 0.00 H new ATOM 0 HA CYS A 142 -5.046 -2.632 2.844 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -2.959 -1.756 1.466 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -3.363 -0.190 2.141 1.00 0.00 H new ATOM 0 HG CYS A 142 -1.373 -1.366 3.779 1.00 0.00 H new