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 8.059 1.782 -0.754 1.00 0.00 N ATOM 94 CA ASP A 134 7.191 2.579 -1.666 1.00 0.00 C ATOM 95 C ASP A 134 6.423 3.615 -0.797 1.00 0.00 C ATOM 96 O ASP A 134 5.254 3.431 -0.445 1.00 0.00 O ATOM 97 CB ASP A 134 6.247 1.647 -2.481 1.00 0.00 C ATOM 98 CG ASP A 134 6.950 0.770 -3.529 1.00 0.00 C ATOM 99 OD1 ASP A 134 7.051 1.084 -4.714 1.00 0.00 O ATOM 100 OD2 ASP A 134 7.444 -0.392 -2.991 1.00 0.00 O ATOM 0 HA ASP A 134 7.784 3.114 -2.408 1.00 0.00 H new ATOM 0 HB2 ASP A 134 5.712 0.999 -1.787 1.00 0.00 H new ATOM 0 HB3 ASP A 134 5.500 2.261 -2.984 1.00 0.00 H new ATOM 106 N GLU A 135 7.105 4.728 -0.462 1.00 0.00 N ATOM 107 CA GLU A 135 6.534 5.811 0.394 1.00 0.00 C ATOM 108 C GLU A 135 5.454 6.654 -0.351 1.00 0.00 C ATOM 109 O GLU A 135 4.355 6.824 0.187 1.00 0.00 O ATOM 110 CB GLU A 135 7.680 6.704 0.950 1.00 0.00 C ATOM 111 CG GLU A 135 8.581 5.992 1.987 1.00 0.00 C ATOM 112 CD GLU A 135 9.776 6.838 2.433 1.00 0.00 C ATOM 113 OE1 GLU A 135 10.907 6.712 1.963 1.00 0.00 O ATOM 114 OE2 GLU A 135 9.439 7.738 3.411 1.00 0.00 O ATOM 0 H GLU A 135 8.060 4.910 -0.769 1.00 0.00 H new ATOM 0 HA GLU A 135 6.019 5.340 1.231 1.00 0.00 H new ATOM 0 HB2 GLU A 135 8.298 7.045 0.119 1.00 0.00 H new ATOM 0 HB3 GLU A 135 7.246 7.592 1.409 1.00 0.00 H new ATOM 0 HG2 GLU A 135 7.983 5.732 2.860 1.00 0.00 H new ATOM 0 HG3 GLU A 135 8.945 5.057 1.561 1.00 0.00 H new ATOM 122 N GLN A 136 5.742 7.145 -1.575 1.00 0.00 N ATOM 123 CA GLN A 136 4.734 7.833 -2.433 1.00 0.00 C ATOM 124 C GLN A 136 3.631 6.926 -3.085 1.00 0.00 C ATOM 125 O GLN A 136 2.614 7.478 -3.515 1.00 0.00 O ATOM 126 CB GLN A 136 5.484 8.668 -3.512 1.00 0.00 C ATOM 127 CG GLN A 136 6.310 7.896 -4.575 1.00 0.00 C ATOM 128 CD GLN A 136 7.017 8.822 -5.577 1.00 0.00 C ATOM 129 OE1 GLN A 136 8.108 9.330 -5.317 1.00 0.00 O ATOM 130 NE2 GLN A 136 6.422 9.059 -6.737 1.00 0.00 N ATOM 0 H GLN A 136 6.667 7.081 -1.999 1.00 0.00 H new ATOM 0 HA GLN A 136 4.159 8.468 -1.759 1.00 0.00 H new ATOM 0 HB2 GLN A 136 4.748 9.277 -4.037 1.00 0.00 H new ATOM 0 HB3 GLN A 136 6.157 9.354 -2.998 1.00 0.00 H new ATOM 0 HG2 GLN A 136 7.054 7.280 -4.071 1.00 0.00 H new ATOM 0 HG3 GLN A 136 5.650 7.219 -5.118 1.00 0.00 H new ATOM 0 HE21 GLN A 136 5.518 8.633 -6.943 1.00 0.00 H new ATOM 0 HE22 GLN A 136 6.868 9.667 -7.424 1.00 0.00 H new ATOM 139 N PHE A 137 3.813 5.588 -3.164 1.00 0.00 N ATOM 140 CA PHE A 137 2.839 4.666 -3.798 1.00 0.00 C ATOM 141 C PHE A 137 2.310 3.643 -2.753 1.00 0.00 C ATOM 142 O PHE A 137 3.067 2.878 -2.149 1.00 0.00 O ATOM 143 CB PHE A 137 3.502 3.943 -5.014 1.00 0.00 C ATOM 144 CG PHE A 137 2.600 2.891 -5.708 1.00 0.00 C ATOM 145 CD1 PHE A 137 1.524 3.291 -6.510 1.00 0.00 C ATOM 146 CD2 PHE A 137 2.769 1.530 -5.421 1.00 0.00 C ATOM 147 CE1 PHE A 137 0.634 2.346 -7.016 1.00 0.00 C ATOM 148 CE2 PHE A 137 1.876 0.588 -5.925 1.00 0.00 C ATOM 149 CZ PHE A 137 0.810 0.996 -6.722 1.00 0.00 C ATOM 0 H PHE A 137 4.637 5.116 -2.791 1.00 0.00 H new ATOM 0 HA PHE A 137 1.988 5.239 -4.167 1.00 0.00 H new ATOM 0 HB2 PHE A 137 3.796 4.692 -5.749 1.00 0.00 H new ATOM 0 HB3 PHE A 137 4.415 3.453 -4.675 1.00 0.00 H new ATOM 0 HD1 PHE A 137 1.383 4.337 -6.737 1.00 0.00 H new ATOM 0 HD2 PHE A 137 3.597 1.210 -4.805 1.00 0.00 H new ATOM 0 HE1 PHE A 137 -0.192 2.660 -7.636 1.00 0.00 H new ATOM 0 HE2 PHE A 137 2.010 -0.459 -5.698 1.00 0.00 H new ATOM 0 HZ PHE A 137 0.118 0.264 -7.113 1.00 0.00 H new ATOM 159 N ILE A 138 0.974 3.598 -2.644 1.00 0.00 N ATOM 160 CA ILE A 138 0.237 2.482 -1.988 1.00 0.00 C ATOM 161 C ILE A 138 -0.836 1.993 -3.033 1.00 0.00 C ATOM 162 O ILE A 138 -1.448 2.840 -3.702 1.00 0.00 O ATOM 163 CB ILE A 138 -0.371 2.833 -0.580 1.00 0.00 C ATOM 164 CG1 ILE A 138 -1.415 3.995 -0.544 1.00 0.00 C ATOM 165 CG2 ILE A 138 0.766 3.124 0.434 1.00 0.00 C ATOM 166 CD1 ILE A 138 -2.875 3.564 -0.771 1.00 0.00 C ATOM 0 H ILE A 138 0.363 4.331 -3.006 1.00 0.00 H new ATOM 0 HA ILE A 138 0.931 1.680 -1.735 1.00 0.00 H new ATOM 0 HB ILE A 138 -0.938 1.943 -0.306 1.00 0.00 H new ATOM 0 HG12 ILE A 138 -1.346 4.496 0.422 1.00 0.00 H new ATOM 0 HG13 ILE A 138 -1.146 4.729 -1.304 1.00 0.00 H new ATOM 0 HG21 ILE A 138 0.334 3.366 1.405 1.00 0.00 H new ATOM 0 HG22 ILE A 138 1.403 2.245 0.529 1.00 0.00 H new ATOM 0 HG23 ILE A 138 1.361 3.966 0.082 1.00 0.00 H new ATOM 0 HD11 ILE A 138 -3.524 4.439 -0.728 1.00 0.00 H new ATOM 0 HD12 ILE A 138 -2.967 3.092 -1.749 1.00 0.00 H new ATOM 0 HD13 ILE A 138 -3.170 2.855 0.003 1.00 0.00 H new ATOM 178 N PRO A 139 -1.139 0.673 -3.213 1.00 0.00 N ATOM 179 CA PRO A 139 -2.166 0.202 -4.182 1.00 0.00 C ATOM 180 C PRO A 139 -3.631 0.547 -3.769 1.00 0.00 C ATOM 181 O PRO A 139 -3.935 0.778 -2.593 1.00 0.00 O ATOM 182 CB PRO A 139 -1.882 -1.310 -4.261 1.00 0.00 C ATOM 183 CG PRO A 139 -1.236 -1.676 -2.926 1.00 0.00 C ATOM 184 CD PRO A 139 -0.449 -0.431 -2.523 1.00 0.00 C ATOM 0 HA PRO A 139 -2.094 0.699 -5.149 1.00 0.00 H new ATOM 0 HB2 PRO A 139 -2.801 -1.874 -4.419 1.00 0.00 H new ATOM 0 HB3 PRO A 139 -1.218 -1.541 -5.094 1.00 0.00 H new ATOM 0 HG2 PRO A 139 -1.988 -1.929 -2.178 1.00 0.00 H new ATOM 0 HG3 PRO A 139 -0.582 -2.543 -3.027 1.00 0.00 H new ATOM 0 HD2 PRO A 139 -0.454 -0.290 -1.442 1.00 0.00 H new ATOM 0 HD3 PRO A 139 0.594 -0.503 -2.831 1.00 0.00 H new ATOM 192 N LYS A 140 -4.527 0.572 -4.776 1.00 0.00 N ATOM 193 CA LYS A 140 -5.943 0.990 -4.616 1.00 0.00 C ATOM 194 C LYS A 140 -6.749 -0.065 -3.801 1.00 0.00 C ATOM 195 O LYS A 140 -7.081 -1.151 -4.288 1.00 0.00 O ATOM 196 CB LYS A 140 -6.535 1.232 -6.034 1.00 0.00 C ATOM 197 CG LYS A 140 -7.928 1.901 -6.046 1.00 0.00 C ATOM 198 CD LYS A 140 -8.463 2.151 -7.470 1.00 0.00 C ATOM 199 CE LYS A 140 -9.851 2.816 -7.472 1.00 0.00 C ATOM 200 NZ LYS A 140 -10.339 3.043 -8.844 1.00 0.00 N ATOM 0 H LYS A 140 -4.291 0.302 -5.731 1.00 0.00 H new ATOM 0 HA LYS A 140 -6.007 1.916 -4.044 1.00 0.00 H new ATOM 0 HB2 LYS A 140 -5.843 1.855 -6.600 1.00 0.00 H new ATOM 0 HB3 LYS A 140 -6.602 0.276 -6.553 1.00 0.00 H new ATOM 0 HG2 LYS A 140 -8.633 1.270 -5.504 1.00 0.00 H new ATOM 0 HG3 LYS A 140 -7.874 2.850 -5.512 1.00 0.00 H new ATOM 0 HD2 LYS A 140 -7.760 2.784 -8.012 1.00 0.00 H new ATOM 0 HD3 LYS A 140 -8.517 1.203 -8.005 1.00 0.00 H new ATOM 0 HE2 LYS A 140 -10.558 2.186 -6.933 1.00 0.00 H new ATOM 0 HE3 LYS A 140 -9.801 3.766 -6.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 140 -11.276 3.492 -8.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 140 -9.676 3.664 -9.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 140 -10.410 2.133 -9.342 1.00 0.00 H new ATOM 213 N GLY A 141 -7.024 0.310 -2.547 1.00 0.00 N ATOM 214 CA GLY A 141 -7.732 -0.553 -1.569 1.00 0.00 C ATOM 215 C GLY A 141 -6.898 -1.173 -0.419 1.00 0.00 C ATOM 216 O GLY A 141 -7.345 -2.178 0.141 1.00 0.00 O ATOM 0 H GLY A 141 -6.765 1.222 -2.171 1.00 0.00 H new ATOM 0 HA2 GLY A 141 -8.534 0.034 -1.122 1.00 0.00 H new ATOM 0 HA3 GLY A 141 -8.202 -1.368 -2.119 1.00 0.00 H new ATOM 220 N CYS A 142 -5.739 -0.593 -0.052 1.00 0.00 N ATOM 221 CA CYS A 142 -4.877 -1.103 1.047 1.00 0.00 C ATOM 222 C CYS A 142 -4.856 -0.103 2.235 1.00 0.00 C ATOM 223 O CYS A 142 -5.480 -0.379 3.265 1.00 0.00 O ATOM 224 CB CYS A 142 -3.485 -1.473 0.487 1.00 0.00 C ATOM 225 SG CYS A 142 -2.544 -2.316 1.776 1.00 0.00 S ATOM 0 H CYS A 142 -5.369 0.242 -0.505 1.00 0.00 H new ATOM 0 HA CYS A 142 -5.289 -2.023 1.461 1.00 0.00 H new ATOM 0 HB2 CYS A 142 -3.589 -2.117 -0.387 1.00 0.00 H new ATOM 0 HB3 CYS A 142 -2.959 -0.576 0.161 1.00 0.00 H new ATOM 0 HG CYS A 142 -1.370 -2.636 1.318 1.00 0.00 H new