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 6.605 3.083 0.770 1.00 0.00 N ATOM 107 CA GLU A 135 6.268 3.886 1.980 1.00 0.00 C ATOM 108 C GLU A 135 5.542 5.221 1.641 1.00 0.00 C ATOM 109 O GLU A 135 4.585 5.561 2.344 1.00 0.00 O ATOM 110 CB GLU A 135 7.556 4.101 2.818 1.00 0.00 C ATOM 111 CG GLU A 135 8.188 2.781 3.326 1.00 0.00 C ATOM 112 CD GLU A 135 9.393 2.998 4.243 1.00 0.00 C ATOM 113 OE1 GLU A 135 10.550 3.079 3.834 1.00 0.00 O ATOM 114 OE2 GLU A 135 9.030 3.091 5.563 1.00 0.00 O ATOM 0 HA GLU A 135 5.548 3.327 2.578 1.00 0.00 H new ATOM 0 HB2 GLU A 135 8.288 4.637 2.214 1.00 0.00 H new ATOM 0 HB3 GLU A 135 7.323 4.736 3.673 1.00 0.00 H new ATOM 0 HG2 GLU A 135 7.432 2.207 3.862 1.00 0.00 H new ATOM 0 HG3 GLU A 135 8.496 2.181 2.470 1.00 0.00 H new ATOM 122 N GLN A 136 5.943 5.948 0.573 1.00 0.00 N ATOM 123 CA GLN A 136 5.138 7.079 0.018 1.00 0.00 C ATOM 124 C GLN A 136 3.931 6.694 -0.914 1.00 0.00 C ATOM 125 O GLN A 136 3.324 7.590 -1.510 1.00 0.00 O ATOM 126 CB GLN A 136 6.117 8.079 -0.667 1.00 0.00 C ATOM 127 CG GLN A 136 6.849 7.595 -1.946 1.00 0.00 C ATOM 128 CD GLN A 136 7.791 8.656 -2.538 1.00 0.00 C ATOM 129 OE1 GLN A 136 8.939 8.796 -2.117 1.00 0.00 O ATOM 130 NE2 GLN A 136 7.335 9.418 -3.521 1.00 0.00 N ATOM 0 H GLN A 136 6.816 5.778 0.074 1.00 0.00 H new ATOM 0 HA GLN A 136 4.627 7.539 0.864 1.00 0.00 H new ATOM 0 HB2 GLN A 136 5.557 8.980 -0.919 1.00 0.00 H new ATOM 0 HB3 GLN A 136 6.872 8.367 0.065 1.00 0.00 H new ATOM 0 HG2 GLN A 136 7.423 6.698 -1.712 1.00 0.00 H new ATOM 0 HG3 GLN A 136 6.110 7.314 -2.696 1.00 0.00 H new ATOM 0 HE21 GLN A 136 6.382 9.294 -3.863 1.00 0.00 H new ATOM 0 HE22 GLN A 136 7.937 10.129 -3.936 1.00 0.00 H new ATOM 139 N PHE A 137 3.556 5.403 -1.005 1.00 0.00 N ATOM 140 CA PHE A 137 2.325 4.953 -1.700 1.00 0.00 C ATOM 141 C PHE A 137 1.845 3.659 -1.003 1.00 0.00 C ATOM 142 O PHE A 137 2.579 2.670 -0.908 1.00 0.00 O ATOM 143 CB PHE A 137 2.553 4.691 -3.219 1.00 0.00 C ATOM 144 CG PHE A 137 1.315 4.163 -3.988 1.00 0.00 C ATOM 145 CD1 PHE A 137 0.253 5.021 -4.298 1.00 0.00 C ATOM 146 CD2 PHE A 137 1.202 2.800 -4.296 1.00 0.00 C ATOM 147 CE1 PHE A 137 -0.867 4.540 -4.972 1.00 0.00 C ATOM 148 CE2 PHE A 137 0.080 2.321 -4.969 1.00 0.00 C ATOM 149 CZ PHE A 137 -0.946 3.194 -5.318 1.00 0.00 C ATOM 0 H PHE A 137 4.096 4.639 -0.599 1.00 0.00 H new ATOM 0 HA PHE A 137 1.576 5.742 -1.637 1.00 0.00 H new ATOM 0 HB2 PHE A 137 2.883 5.619 -3.686 1.00 0.00 H new ATOM 0 HB3 PHE A 137 3.364 3.972 -3.330 1.00 0.00 H new ATOM 0 HD1 PHE A 137 0.302 6.062 -4.013 1.00 0.00 H new ATOM 0 HD2 PHE A 137 1.989 2.118 -4.010 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -1.674 5.211 -5.226 1.00 0.00 H new ATOM 0 HE2 PHE A 137 0.007 1.273 -5.220 1.00 0.00 H new ATOM 0 HZ PHE A 137 -1.806 2.826 -5.859 1.00 0.00 H new ATOM 159 N ILE A 138 0.562 3.656 -0.619 1.00 0.00 N ATOM 160 CA ILE A 138 -0.196 2.428 -0.332 1.00 0.00 C ATOM 161 C ILE A 138 -1.361 2.344 -1.395 1.00 0.00 C ATOM 162 O ILE A 138 -1.830 3.377 -1.895 1.00 0.00 O ATOM 163 CB ILE A 138 -0.667 2.360 1.156 1.00 0.00 C ATOM 164 CG1 ILE A 138 -1.573 3.535 1.620 1.00 0.00 C ATOM 165 CG2 ILE A 138 0.552 2.236 2.111 1.00 0.00 C ATOM 166 CD1 ILE A 138 -3.077 3.391 1.354 1.00 0.00 C ATOM 0 H ILE A 138 0.016 4.509 -0.498 1.00 0.00 H new ATOM 0 HA ILE A 138 0.432 1.543 -0.433 1.00 0.00 H new ATOM 0 HB ILE A 138 -1.291 1.468 1.205 1.00 0.00 H new ATOM 0 HG12 ILE A 138 -1.429 3.674 2.691 1.00 0.00 H new ATOM 0 HG13 ILE A 138 -1.227 4.446 1.131 1.00 0.00 H new ATOM 0 HG21 ILE A 138 0.203 2.190 3.143 1.00 0.00 H new ATOM 0 HG22 ILE A 138 1.108 1.329 1.875 1.00 0.00 H new ATOM 0 HG23 ILE A 138 1.202 3.102 1.986 1.00 0.00 H new ATOM 0 HD11 ILE A 138 -3.598 4.274 1.724 1.00 0.00 H new ATOM 0 HD12 ILE A 138 -3.249 3.290 0.282 1.00 0.00 H new ATOM 0 HD13 ILE A 138 -3.454 2.506 1.867 1.00 0.00 H new ATOM 178 N PRO A 139 -1.879 1.146 -1.771 1.00 0.00 N ATOM 179 CA PRO A 139 -2.911 0.979 -2.829 1.00 0.00 C ATOM 180 C PRO A 139 -4.377 1.274 -2.375 1.00 0.00 C ATOM 181 O PRO A 139 -4.643 1.606 -1.213 1.00 0.00 O ATOM 182 CB PRO A 139 -2.700 -0.504 -3.234 1.00 0.00 C ATOM 183 CG PRO A 139 -1.563 -1.065 -2.380 1.00 0.00 C ATOM 184 CD PRO A 139 -1.492 -0.133 -1.177 1.00 0.00 C ATOM 0 HA PRO A 139 -2.792 1.696 -3.641 1.00 0.00 H new ATOM 0 HB2 PRO A 139 -3.614 -1.077 -3.077 1.00 0.00 H new ATOM 0 HB3 PRO A 139 -2.455 -0.579 -4.293 1.00 0.00 H new ATOM 0 HG2 PRO A 139 -1.765 -2.092 -2.075 1.00 0.00 H new ATOM 0 HG3 PRO A 139 -0.622 -1.075 -2.930 1.00 0.00 H new ATOM 0 HD2 PRO A 139 -2.173 -0.438 -0.382 1.00 0.00 H new ATOM 0 HD3 PRO A 139 -0.492 -0.098 -0.745 1.00 0.00 H new ATOM 192 N LYS A 140 -5.328 1.067 -3.312 1.00 0.00 N ATOM 193 CA LYS A 140 -6.775 0.948 -2.977 1.00 0.00 C ATOM 194 C LYS A 140 -7.044 -0.554 -2.633 1.00 0.00 C ATOM 195 O LYS A 140 -7.500 -1.364 -3.447 1.00 0.00 O ATOM 196 CB LYS A 140 -7.626 1.498 -4.151 1.00 0.00 C ATOM 197 CG LYS A 140 -9.123 1.654 -3.806 1.00 0.00 C ATOM 198 CD LYS A 140 -9.977 2.201 -4.968 1.00 0.00 C ATOM 199 CE LYS A 140 -11.467 2.403 -4.623 1.00 0.00 C ATOM 200 NZ LYS A 140 -12.200 1.138 -4.418 1.00 0.00 N ATOM 0 H LYS A 140 -5.125 0.978 -4.308 1.00 0.00 H new ATOM 0 HA LYS A 140 -7.060 1.546 -2.111 1.00 0.00 H new ATOM 0 HB2 LYS A 140 -7.228 2.466 -4.455 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -7.526 0.830 -5.006 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -9.519 0.685 -3.502 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -9.221 2.322 -2.950 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -9.559 3.154 -5.293 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -9.902 1.516 -5.812 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -11.544 3.009 -3.720 1.00 0.00 H new ATOM 0 HE3 LYS A 140 -11.945 2.965 -5.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 -13.193 1.345 -4.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 -12.156 0.567 -5.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -11.768 0.610 -3.634 1.00 0.00 H new ATOM 213 N GLY A 141 -6.682 -0.874 -1.390 1.00 0.00 N ATOM 214 CA GLY A 141 -6.521 -2.264 -0.907 1.00 0.00 C ATOM 215 C GLY A 141 -6.127 -2.311 0.583 1.00 0.00 C ATOM 216 O GLY A 141 -6.819 -2.929 1.396 1.00 0.00 O ATOM 0 H GLY A 141 -6.488 -0.173 -0.674 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -7.453 -2.810 -1.054 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -5.759 -2.769 -1.501 1.00 0.00 H new ATOM 220 N CYS A 142 -5.026 -1.617 0.920 1.00 0.00 N ATOM 221 CA CYS A 142 -4.635 -1.300 2.326 1.00 0.00 C ATOM 222 C CYS A 142 -5.687 -0.375 3.006 1.00 0.00 C ATOM 223 O CYS A 142 -6.443 -0.826 3.871 1.00 0.00 O ATOM 224 CB CYS A 142 -3.218 -0.685 2.268 1.00 0.00 C ATOM 225 SG CYS A 142 -2.557 -0.283 3.898 1.00 0.00 S ATOM 0 H CYS A 142 -4.371 -1.253 0.228 1.00 0.00 H new ATOM 0 HA CYS A 142 -4.611 -2.195 2.948 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -2.545 -1.384 1.771 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -3.245 0.219 1.660 1.00 0.00 H new ATOM 0 HG CYS A 142 -1.367 0.225 3.771 1.00 0.00 H new