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 7.384 1.043 -1.404 1.00 0.00 N ATOM 94 CA ASP A 134 6.531 2.064 -2.077 1.00 0.00 C ATOM 95 C ASP A 134 5.966 3.017 -0.989 1.00 0.00 C ATOM 96 O ASP A 134 4.822 2.888 -0.542 1.00 0.00 O ATOM 97 CB ASP A 134 5.413 1.368 -2.910 1.00 0.00 C ATOM 98 CG ASP A 134 5.913 0.608 -4.148 1.00 0.00 C ATOM 99 OD1 ASP A 134 6.310 -0.556 -4.113 1.00 0.00 O ATOM 100 OD2 ASP A 134 5.870 1.378 -5.282 1.00 0.00 O ATOM 0 HA ASP A 134 7.113 2.656 -2.783 1.00 0.00 H new ATOM 0 HB2 ASP A 134 4.878 0.671 -2.264 1.00 0.00 H new ATOM 0 HB3 ASP A 134 4.694 2.122 -3.230 1.00 0.00 H new ATOM 106 N GLU A 135 6.789 3.997 -0.573 1.00 0.00 N ATOM 107 CA GLU A 135 6.410 4.990 0.477 1.00 0.00 C ATOM 108 C GLU A 135 5.479 6.106 -0.091 1.00 0.00 C ATOM 109 O GLU A 135 4.400 6.322 0.468 1.00 0.00 O ATOM 110 CB GLU A 135 7.690 5.576 1.137 1.00 0.00 C ATOM 111 CG GLU A 135 8.493 4.556 1.979 1.00 0.00 C ATOM 112 CD GLU A 135 9.760 5.154 2.593 1.00 0.00 C ATOM 113 OE1 GLU A 135 10.873 5.059 2.076 1.00 0.00 O ATOM 114 OE2 GLU A 135 9.509 5.800 3.778 1.00 0.00 O ATOM 0 H GLU A 135 7.729 4.132 -0.944 1.00 0.00 H new ATOM 0 HA GLU A 135 5.834 4.477 1.247 1.00 0.00 H new ATOM 0 HB2 GLU A 135 8.337 5.976 0.356 1.00 0.00 H new ATOM 0 HB3 GLU A 135 7.406 6.413 1.775 1.00 0.00 H new ATOM 0 HG2 GLU A 135 7.857 4.170 2.776 1.00 0.00 H new ATOM 0 HG3 GLU A 135 8.766 3.709 1.350 1.00 0.00 H new ATOM 122 N GLN A 136 5.867 6.779 -1.196 1.00 0.00 N ATOM 123 CA GLN A 136 4.990 7.760 -1.903 1.00 0.00 C ATOM 124 C GLN A 136 3.811 7.140 -2.732 1.00 0.00 C ATOM 125 O GLN A 136 2.849 7.865 -3.006 1.00 0.00 O ATOM 126 CB GLN A 136 5.865 8.650 -2.832 1.00 0.00 C ATOM 127 CG GLN A 136 6.844 9.603 -2.104 1.00 0.00 C ATOM 128 CD GLN A 136 7.646 10.493 -3.067 1.00 0.00 C ATOM 129 OE1 GLN A 136 7.185 11.553 -3.492 1.00 0.00 O ATOM 130 NE2 GLN A 136 8.855 10.091 -3.430 1.00 0.00 N ATOM 0 H GLN A 136 6.785 6.665 -1.626 1.00 0.00 H new ATOM 0 HA GLN A 136 4.509 8.340 -1.115 1.00 0.00 H new ATOM 0 HB2 GLN A 136 6.439 8.001 -3.493 1.00 0.00 H new ATOM 0 HB3 GLN A 136 5.206 9.246 -3.463 1.00 0.00 H new ATOM 0 HG2 GLN A 136 6.282 10.235 -1.417 1.00 0.00 H new ATOM 0 HG3 GLN A 136 7.536 9.014 -1.502 1.00 0.00 H new ATOM 0 HE21 GLN A 136 9.229 9.212 -3.073 1.00 0.00 H new ATOM 0 HE22 GLN A 136 9.412 10.661 -4.067 1.00 0.00 H new ATOM 139 N PHE A 137 3.865 5.845 -3.114 1.00 0.00 N ATOM 140 CA PHE A 137 2.790 5.164 -3.878 1.00 0.00 C ATOM 141 C PHE A 137 2.049 4.184 -2.926 1.00 0.00 C ATOM 142 O PHE A 137 2.668 3.346 -2.265 1.00 0.00 O ATOM 143 CB PHE A 137 3.416 4.430 -5.105 1.00 0.00 C ATOM 144 CG PHE A 137 2.419 3.592 -5.939 1.00 0.00 C ATOM 145 CD1 PHE A 137 1.526 4.213 -6.820 1.00 0.00 C ATOM 146 CD2 PHE A 137 2.330 2.208 -5.737 1.00 0.00 C ATOM 147 CE1 PHE A 137 0.554 3.463 -7.479 1.00 0.00 C ATOM 148 CE2 PHE A 137 1.357 1.462 -6.395 1.00 0.00 C ATOM 149 CZ PHE A 137 0.468 2.090 -7.264 1.00 0.00 C ATOM 0 H PHE A 137 4.657 5.238 -2.902 1.00 0.00 H new ATOM 0 HA PHE A 137 2.064 5.882 -4.260 1.00 0.00 H new ATOM 0 HB2 PHE A 137 3.879 5.171 -5.756 1.00 0.00 H new ATOM 0 HB3 PHE A 137 4.212 3.775 -4.751 1.00 0.00 H new ATOM 0 HD1 PHE A 137 1.591 5.278 -6.990 1.00 0.00 H new ATOM 0 HD2 PHE A 137 3.021 1.718 -5.067 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -0.133 3.947 -8.157 1.00 0.00 H new ATOM 0 HE2 PHE A 137 1.291 0.396 -6.232 1.00 0.00 H new ATOM 0 HZ PHE A 137 -0.289 1.511 -7.772 1.00 0.00 H new ATOM 159 N ILE A 138 0.708 4.274 -2.921 1.00 0.00 N ATOM 160 CA ILE A 138 -0.167 3.305 -2.200 1.00 0.00 C ATOM 161 C ILE A 138 -1.127 2.678 -3.278 1.00 0.00 C ATOM 162 O ILE A 138 -1.736 3.440 -4.041 1.00 0.00 O ATOM 163 CB ILE A 138 -0.895 3.908 -0.942 1.00 0.00 C ATOM 164 CG1 ILE A 138 -1.969 5.009 -1.213 1.00 0.00 C ATOM 165 CG2 ILE A 138 0.145 4.450 0.076 1.00 0.00 C ATOM 166 CD1 ILE A 138 -3.404 4.483 -1.386 1.00 0.00 C ATOM 0 H ILE A 138 0.195 5.009 -3.408 1.00 0.00 H new ATOM 0 HA ILE A 138 0.435 2.519 -1.743 1.00 0.00 H new ATOM 0 HB ILE A 138 -1.455 3.063 -0.542 1.00 0.00 H new ATOM 0 HG12 ILE A 138 -1.955 5.721 -0.388 1.00 0.00 H new ATOM 0 HG13 ILE A 138 -1.688 5.558 -2.112 1.00 0.00 H new ATOM 0 HG21 ILE A 138 -0.374 4.864 0.941 1.00 0.00 H new ATOM 0 HG22 ILE A 138 0.796 3.638 0.398 1.00 0.00 H new ATOM 0 HG23 ILE A 138 0.743 5.230 -0.395 1.00 0.00 H new ATOM 0 HD11 ILE A 138 -4.078 5.319 -1.570 1.00 0.00 H new ATOM 0 HD12 ILE A 138 -3.440 3.795 -2.231 1.00 0.00 H new ATOM 0 HD13 ILE A 138 -3.712 3.961 -0.480 1.00 0.00 H new ATOM 178 N PRO A 139 -1.314 1.330 -3.394 1.00 0.00 N ATOM 179 CA PRO A 139 -2.215 0.715 -4.407 1.00 0.00 C ATOM 180 C PRO A 139 -3.729 0.762 -4.020 1.00 0.00 C ATOM 181 O PRO A 139 -4.115 1.232 -2.942 1.00 0.00 O ATOM 182 CB PRO A 139 -1.634 -0.716 -4.479 1.00 0.00 C ATOM 183 CG PRO A 139 -1.155 -1.017 -3.061 1.00 0.00 C ATOM 184 CD PRO A 139 -0.616 0.326 -2.572 1.00 0.00 C ATOM 0 HA PRO A 139 -2.229 1.238 -5.363 1.00 0.00 H new ATOM 0 HB2 PRO A 139 -2.389 -1.433 -4.802 1.00 0.00 H new ATOM 0 HB3 PRO A 139 -0.813 -0.774 -5.194 1.00 0.00 H new ATOM 0 HG2 PRO A 139 -1.969 -1.376 -2.431 1.00 0.00 H new ATOM 0 HG3 PRO A 139 -0.383 -1.786 -3.053 1.00 0.00 H new ATOM 0 HD2 PRO A 139 -0.819 0.472 -1.511 1.00 0.00 H new ATOM 0 HD3 PRO A 139 0.464 0.390 -2.701 1.00 0.00 H new ATOM 192 N LYS A 140 -4.578 0.236 -4.925 1.00 0.00 N ATOM 193 CA LYS A 140 -6.038 0.103 -4.701 1.00 0.00 C ATOM 194 C LYS A 140 -6.276 -1.075 -3.709 1.00 0.00 C ATOM 195 O LYS A 140 -6.058 -2.249 -4.029 1.00 0.00 O ATOM 196 CB LYS A 140 -6.738 -0.103 -6.072 1.00 0.00 C ATOM 197 CG LYS A 140 -8.281 -0.065 -6.012 1.00 0.00 C ATOM 198 CD LYS A 140 -8.947 -0.218 -7.392 1.00 0.00 C ATOM 199 CE LYS A 140 -10.484 -0.181 -7.308 1.00 0.00 C ATOM 200 NZ LYS A 140 -11.101 -0.330 -8.638 1.00 0.00 N ATOM 0 H LYS A 140 -4.274 -0.110 -5.835 1.00 0.00 H new ATOM 0 HA LYS A 140 -6.466 1.001 -4.255 1.00 0.00 H new ATOM 0 HB2 LYS A 140 -6.394 0.668 -6.761 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -6.426 -1.062 -6.485 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -8.632 -0.862 -5.356 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -8.597 0.878 -5.566 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -8.602 0.580 -8.050 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -8.633 -1.160 -7.842 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -10.833 -0.979 -6.652 1.00 0.00 H new ATOM 0 HE3 LYS A 140 -10.803 0.761 -6.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 -12.136 -0.301 -8.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 -10.786 0.446 -9.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -10.816 -1.240 -9.053 1.00 0.00 H new ATOM 213 N GLY A 141 -6.720 -0.699 -2.506 1.00 0.00 N ATOM 214 CA GLY A 141 -6.891 -1.633 -1.368 1.00 0.00 C ATOM 215 C GLY A 141 -6.166 -1.290 -0.043 1.00 0.00 C ATOM 216 O GLY A 141 -6.560 -1.855 0.982 1.00 0.00 O ATOM 0 H GLY A 141 -6.974 0.264 -2.284 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -7.957 -1.713 -1.156 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -6.555 -2.619 -1.689 1.00 0.00 H new ATOM 220 N CYS A 142 -5.152 -0.397 -0.021 1.00 0.00 N ATOM 221 CA CYS A 142 -4.486 0.030 1.243 1.00 0.00 C ATOM 222 C CYS A 142 -5.336 1.076 2.024 1.00 0.00 C ATOM 223 O CYS A 142 -5.781 0.779 3.136 1.00 0.00 O ATOM 224 CB CYS A 142 -3.045 0.523 0.979 1.00 0.00 C ATOM 225 SG CYS A 142 -2.248 0.805 2.581 1.00 0.00 S ATOM 0 H CYS A 142 -4.773 0.045 -0.859 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.411 -0.846 1.887 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -2.489 -0.216 0.402 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -3.058 1.442 0.393 1.00 0.00 H new ATOM 0 HG CYS A 142 -1.030 1.220 2.393 1.00 0.00 H new