USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 124 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 Set 1.1: A 13 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 17 HIS : no HD1:sc=-0.00632 X(o=-0.0063,f=-0.065) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 CYS SG : rot 180:sc= -0.0231 USER MOD Single : A 11 LYS NZ :NH3+ -109:sc=-2.64e-05 (180deg=-0.848) USER MOD Single : A 14 GLN : amide:sc= 0.0812 X(o=0.081,f=-0.052) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 56 N SER A 5 -4.057 2.251 4.854 1.00 0.00 N ATOM 57 CA SER A 5 -4.319 0.881 5.266 1.00 0.00 C ATOM 58 C SER A 5 -3.933 -0.034 4.104 1.00 0.00 C ATOM 59 O SER A 5 -2.892 -0.684 4.147 1.00 0.00 O ATOM 60 CB SER A 5 -5.790 0.731 5.679 1.00 0.00 C ATOM 61 OG SER A 5 -6.067 -0.608 6.028 1.00 0.00 O ATOM 0 HA SER A 5 -3.727 0.604 6.138 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.006 1.386 6.523 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.438 1.042 4.860 1.00 0.00 H new ATOM 0 HG SER A 5 -7.008 -0.690 6.291 1.00 0.00 H new ATOM 67 N THR A 6 -4.745 -0.041 3.041 1.00 0.00 N ATOM 68 CA THR A 6 -4.407 -0.662 1.768 1.00 0.00 C ATOM 69 C THR A 6 -3.158 0.015 1.196 1.00 0.00 C ATOM 70 O THR A 6 -2.219 -0.663 0.780 1.00 0.00 O ATOM 71 CB THR A 6 -5.613 -0.529 0.827 1.00 0.00 C ATOM 72 OG1 THR A 6 -6.727 -1.169 1.408 1.00 0.00 O ATOM 73 CG2 THR A 6 -5.383 -1.137 -0.556 1.00 0.00 C ATOM 0 H THR A 6 -5.668 0.393 3.047 1.00 0.00 H new ATOM 0 HA THR A 6 -4.183 -1.721 1.892 1.00 0.00 H new ATOM 0 HB THR A 6 -5.779 0.540 0.690 1.00 0.00 H new ATOM 0 HG1 THR A 6 -7.500 -1.085 0.812 1.00 0.00 H new ATOM 0 HG21 THR A 6 -6.277 -1.005 -1.165 1.00 0.00 H new ATOM 0 HG22 THR A 6 -4.540 -0.640 -1.037 1.00 0.00 H new ATOM 0 HG23 THR A 6 -5.167 -2.201 -0.455 1.00 0.00 H new ATOM 81 N CYS A 7 -3.149 1.355 1.204 1.00 0.00 N ATOM 82 CA CYS A 7 -2.048 2.168 0.720 1.00 0.00 C ATOM 83 C CYS A 7 -0.784 1.967 1.558 1.00 0.00 C ATOM 84 O CYS A 7 0.270 1.698 0.987 1.00 0.00 O ATOM 85 CB CYS A 7 -2.475 3.638 0.684 1.00 0.00 C ATOM 86 SG CYS A 7 -1.169 4.809 0.226 1.00 0.00 S ATOM 0 H CYS A 7 -3.930 1.907 1.558 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.799 1.851 -0.293 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.299 3.743 -0.021 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.859 3.913 1.666 1.00 0.00 H new ATOM 0 HG CYS A 7 -1.649 6.017 0.228 1.00 0.00 H new ATOM 91 N VAL A 8 -0.869 2.107 2.890 1.00 0.00 N ATOM 92 CA VAL A 8 0.310 2.049 3.752 1.00 0.00 C ATOM 93 C VAL A 8 0.995 0.680 3.675 1.00 0.00 C ATOM 94 O VAL A 8 2.218 0.621 3.577 1.00 0.00 O ATOM 95 CB VAL A 8 -0.018 2.495 5.190 1.00 0.00 C ATOM 96 CG1 VAL A 8 -0.708 1.410 6.020 1.00 0.00 C ATOM 97 CG2 VAL A 8 1.256 2.939 5.920 1.00 0.00 C ATOM 0 H VAL A 8 -1.745 2.261 3.389 1.00 0.00 H new ATOM 0 HA VAL A 8 1.039 2.768 3.378 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.714 3.328 5.090 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -0.910 1.791 7.021 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -1.647 1.129 5.543 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -0.059 0.537 6.088 1.00 0.00 H new ATOM 0 HG21 VAL A 8 1.005 3.250 6.934 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.961 2.108 5.960 1.00 0.00 H new ATOM 0 HG23 VAL A 8 1.709 3.774 5.386 1.00 0.00 H new ATOM 107 N LEU A 9 0.213 -0.411 3.669 1.00 0.00 N ATOM 108 CA LEU A 9 0.726 -1.761 3.467 1.00 0.00 C ATOM 109 C LEU A 9 1.380 -1.898 2.090 1.00 0.00 C ATOM 110 O LEU A 9 2.405 -2.564 1.973 1.00 0.00 O ATOM 111 CB LEU A 9 -0.395 -2.795 3.642 1.00 0.00 C ATOM 112 CG LEU A 9 -0.889 -2.930 5.095 1.00 0.00 C ATOM 113 CD1 LEU A 9 -2.155 -3.796 5.116 1.00 0.00 C ATOM 114 CD2 LEU A 9 0.163 -3.575 6.008 1.00 0.00 C ATOM 0 H LEU A 9 -0.797 -0.373 3.805 1.00 0.00 H new ATOM 0 HA LEU A 9 1.489 -1.951 4.222 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.236 -2.518 3.006 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.040 -3.766 3.296 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.091 -1.926 5.469 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.510 -3.896 6.142 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.928 -3.325 4.508 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.927 -4.783 4.713 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.231 -3.649 7.022 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.403 -4.572 5.639 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.065 -2.963 6.013 1.00 0.00 H new ATOM 126 N GLY A 10 0.810 -1.257 1.062 1.00 0.00 N ATOM 127 CA GLY A 10 1.378 -1.214 -0.277 1.00 0.00 C ATOM 128 C GLY A 10 2.770 -0.577 -0.287 1.00 0.00 C ATOM 129 O GLY A 10 3.689 -1.117 -0.899 1.00 0.00 O ATOM 0 H GLY A 10 -0.071 -0.749 1.146 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.439 -2.226 -0.678 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.716 -0.650 -0.934 1.00 0.00 H new ATOM 133 N LYS A 11 2.923 0.568 0.389 1.00 0.00 N ATOM 134 CA LYS A 11 4.173 1.316 0.462 1.00 0.00 C ATOM 135 C LYS A 11 5.231 0.570 1.282 1.00 0.00 C ATOM 136 O LYS A 11 6.402 0.577 0.909 1.00 0.00 O ATOM 137 CB LYS A 11 3.907 2.714 1.034 1.00 0.00 C ATOM 138 CG LYS A 11 3.077 3.562 0.059 1.00 0.00 C ATOM 139 CD LYS A 11 2.916 5.028 0.485 1.00 0.00 C ATOM 140 CE LYS A 11 2.094 5.234 1.765 1.00 0.00 C ATOM 141 NZ LYS A 11 2.897 5.100 2.992 1.00 0.00 N ATOM 0 H LYS A 11 2.162 1.005 0.910 1.00 0.00 H new ATOM 0 HA LYS A 11 4.573 1.420 -0.547 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.380 2.627 1.984 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.854 3.213 1.239 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.546 3.530 -0.924 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.089 3.114 -0.045 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.906 5.461 0.630 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.443 5.579 -0.328 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.638 6.224 1.742 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.281 4.509 1.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.638 4.220 3.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.907 5.074 2.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.714 5.911 3.617 1.00 0.00 H new ATOM 155 N LEU A 12 4.827 -0.085 2.380 1.00 0.00 N ATOM 156 CA LEU A 12 5.703 -0.930 3.186 1.00 0.00 C ATOM 157 C LEU A 12 6.187 -2.132 2.374 1.00 0.00 C ATOM 158 O LEU A 12 7.364 -2.480 2.431 1.00 0.00 O ATOM 159 CB LEU A 12 4.966 -1.397 4.451 1.00 0.00 C ATOM 160 CG LEU A 12 4.760 -0.264 5.470 1.00 0.00 C ATOM 161 CD1 LEU A 12 3.648 -0.641 6.455 1.00 0.00 C ATOM 162 CD2 LEU A 12 6.042 0.016 6.265 1.00 0.00 C ATOM 0 H LEU A 12 3.871 -0.039 2.733 1.00 0.00 H new ATOM 0 HA LEU A 12 6.574 -0.346 3.483 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.996 -1.809 4.171 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.531 -2.203 4.919 1.00 0.00 H new ATOM 0 HG LEU A 12 4.487 0.632 4.912 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.509 0.167 7.173 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.719 -0.806 5.909 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.924 -1.553 6.984 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.861 0.822 6.976 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.339 -0.883 6.804 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.838 0.308 5.580 1.00 0.00 H new ATOM 174 N SER A 13 5.286 -2.759 1.611 1.00 0.00 N ATOM 175 CA SER A 13 5.616 -3.882 0.746 1.00 0.00 C ATOM 176 C SER A 13 6.614 -3.457 -0.336 1.00 0.00 C ATOM 177 O SER A 13 7.583 -4.169 -0.585 1.00 0.00 O ATOM 178 CB SER A 13 4.336 -4.469 0.143 1.00 0.00 C ATOM 179 OG SER A 13 4.628 -5.663 -0.548 1.00 0.00 O ATOM 0 H SER A 13 4.301 -2.495 1.580 1.00 0.00 H new ATOM 0 HA SER A 13 6.097 -4.661 1.338 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.610 -4.665 0.932 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.881 -3.748 -0.537 1.00 0.00 H new ATOM 0 HG SER A 13 3.803 -6.031 -0.929 1.00 0.00 H new ATOM 185 N GLN A 14 6.388 -2.293 -0.960 1.00 0.00 N ATOM 186 CA GLN A 14 7.256 -1.743 -1.993 1.00 0.00 C ATOM 187 C GLN A 14 8.652 -1.437 -1.439 1.00 0.00 C ATOM 188 O GLN A 14 9.651 -1.767 -2.075 1.00 0.00 O ATOM 189 CB GLN A 14 6.598 -0.494 -2.597 1.00 0.00 C ATOM 190 CG GLN A 14 7.410 0.136 -3.736 1.00 0.00 C ATOM 191 CD GLN A 14 7.553 -0.797 -4.939 1.00 0.00 C ATOM 192 OE1 GLN A 14 6.747 -0.743 -5.866 1.00 0.00 O ATOM 193 NE2 GLN A 14 8.584 -1.646 -4.935 1.00 0.00 N ATOM 0 H GLN A 14 5.582 -1.703 -0.753 1.00 0.00 H new ATOM 0 HA GLN A 14 7.388 -2.484 -2.782 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.609 -0.759 -2.970 1.00 0.00 H new ATOM 0 HB3 GLN A 14 6.454 0.247 -1.811 1.00 0.00 H new ATOM 0 HG2 GLN A 14 6.928 1.061 -4.053 1.00 0.00 H new ATOM 0 HG3 GLN A 14 8.401 0.403 -3.367 1.00 0.00 H new ATOM 0 HE21 GLN A 14 9.231 -1.659 -4.146 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.725 -2.281 -5.721 1.00 0.00 H new ATOM 202 N GLU A 15 8.716 -0.821 -0.251 1.00 0.00 N ATOM 203 CA GLU A 15 9.952 -0.549 0.470 1.00 0.00 C ATOM 204 C GLU A 15 10.753 -1.841 0.655 1.00 0.00 C ATOM 205 O GLU A 15 11.936 -1.882 0.319 1.00 0.00 O ATOM 206 CB GLU A 15 9.610 0.114 1.812 1.00 0.00 C ATOM 207 CG GLU A 15 10.836 0.308 2.713 1.00 0.00 C ATOM 208 CD GLU A 15 10.497 0.998 4.034 1.00 0.00 C ATOM 209 OE1 GLU A 15 9.294 1.070 4.366 1.00 0.00 O ATOM 210 OE2 GLU A 15 11.459 1.440 4.700 1.00 0.00 O ATOM 0 H GLU A 15 7.885 -0.493 0.242 1.00 0.00 H new ATOM 0 HA GLU A 15 10.579 0.135 -0.102 1.00 0.00 H new ATOM 0 HB2 GLU A 15 9.146 1.083 1.625 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.874 -0.496 2.335 1.00 0.00 H new ATOM 0 HG2 GLU A 15 11.286 -0.663 2.920 1.00 0.00 H new ATOM 0 HG3 GLU A 15 11.582 0.898 2.181 1.00 0.00 H new ATOM 217 N LEU A 16 10.099 -2.893 1.169 1.00 0.00 N ATOM 218 CA LEU A 16 10.707 -4.198 1.388 1.00 0.00 C ATOM 219 C LEU A 16 11.241 -4.795 0.082 1.00 0.00 C ATOM 220 O LEU A 16 12.356 -5.308 0.073 1.00 0.00 O ATOM 221 CB LEU A 16 9.711 -5.148 2.069 1.00 0.00 C ATOM 222 CG LEU A 16 9.446 -4.784 3.541 1.00 0.00 C ATOM 223 CD1 LEU A 16 8.175 -5.493 4.023 1.00 0.00 C ATOM 224 CD2 LEU A 16 10.615 -5.194 4.448 1.00 0.00 C ATOM 0 H LEU A 16 9.118 -2.852 1.446 1.00 0.00 H new ATOM 0 HA LEU A 16 11.560 -4.065 2.053 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.769 -5.132 1.521 1.00 0.00 H new ATOM 0 HB3 LEU A 16 10.094 -6.167 2.015 1.00 0.00 H new ATOM 0 HG LEU A 16 9.329 -3.702 3.598 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.988 -5.235 5.065 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.329 -5.177 3.413 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.304 -6.572 3.934 1.00 0.00 H new ATOM 0 HD21 LEU A 16 10.389 -4.920 5.479 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.765 -6.272 4.384 1.00 0.00 H new ATOM 0 HD23 LEU A 16 11.522 -4.682 4.127 1.00 0.00 H new ATOM 236 N HIS A 17 10.476 -4.715 -1.017 1.00 0.00 N ATOM 237 CA HIS A 17 10.915 -5.214 -2.317 1.00 0.00 C ATOM 238 C HIS A 17 12.243 -4.572 -2.723 1.00 0.00 C ATOM 239 O HIS A 17 13.188 -5.280 -3.059 1.00 0.00 O ATOM 240 CB HIS A 17 9.860 -4.950 -3.400 1.00 0.00 C ATOM 241 CG HIS A 17 8.515 -5.580 -3.154 1.00 0.00 C ATOM 242 ND1 HIS A 17 7.362 -5.102 -3.757 1.00 0.00 N ATOM 243 CD2 HIS A 17 8.109 -6.652 -2.394 1.00 0.00 C ATOM 244 CE1 HIS A 17 6.346 -5.879 -3.350 1.00 0.00 C ATOM 245 NE2 HIS A 17 6.735 -6.841 -2.509 1.00 0.00 N ATOM 0 H HIS A 17 9.542 -4.304 -1.024 1.00 0.00 H new ATOM 0 HA HIS A 17 11.054 -6.291 -2.224 1.00 0.00 H new ATOM 0 HB2 HIS A 17 9.726 -3.873 -3.499 1.00 0.00 H new ATOM 0 HB3 HIS A 17 10.244 -5.312 -4.354 1.00 0.00 H new ATOM 0 HD2 HIS A 17 8.765 -7.262 -1.792 1.00 0.00 H new ATOM 0 HE1 HIS A 17 5.323 -5.741 -3.668 1.00 0.00 H new ATOM 0 HE2 HIS A 17 6.158 -7.550 -2.056 1.00 0.00 H new ATOM 253 N LYS A 18 12.306 -3.236 -2.682 1.00 0.00 N ATOM 254 CA LYS A 18 13.460 -2.459 -3.109 1.00 0.00 C ATOM 255 C LYS A 18 14.722 -2.829 -2.326 1.00 0.00 C ATOM 256 O LYS A 18 15.726 -3.193 -2.937 1.00 0.00 O ATOM 257 CB LYS A 18 13.140 -0.965 -2.990 1.00 0.00 C ATOM 258 CG LYS A 18 12.182 -0.529 -4.105 1.00 0.00 C ATOM 259 CD LYS A 18 11.799 0.942 -3.930 1.00 0.00 C ATOM 260 CE LYS A 18 10.964 1.439 -5.112 1.00 0.00 C ATOM 261 NZ LYS A 18 10.553 2.838 -4.916 1.00 0.00 N ATOM 0 H LYS A 18 11.536 -2.659 -2.343 1.00 0.00 H new ATOM 0 HA LYS A 18 13.670 -2.694 -4.152 1.00 0.00 H new ATOM 0 HB2 LYS A 18 12.693 -0.760 -2.018 1.00 0.00 H new ATOM 0 HB3 LYS A 18 14.061 -0.384 -3.046 1.00 0.00 H new ATOM 0 HG2 LYS A 18 12.653 -0.676 -5.077 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.286 -1.150 -4.088 1.00 0.00 H new ATOM 0 HD2 LYS A 18 11.236 1.067 -3.005 1.00 0.00 H new ATOM 0 HD3 LYS A 18 12.701 1.547 -3.838 1.00 0.00 H new ATOM 0 HE2 LYS A 18 11.542 1.351 -6.032 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.082 0.810 -5.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.988 3.151 -5.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.983 2.914 -4.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 11.397 3.439 -4.829 1.00 0.00 H new ATOM 275 N LEU A 19 14.678 -2.740 -0.988 1.00 0.00 N ATOM 276 CA LEU A 19 15.843 -2.986 -0.141 1.00 0.00 C ATOM 277 C LEU A 19 16.314 -4.446 -0.165 1.00 0.00 C ATOM 278 O LEU A 19 17.486 -4.704 0.105 1.00 0.00 O ATOM 279 CB LEU A 19 15.616 -2.444 1.279 1.00 0.00 C ATOM 280 CG LEU A 19 14.527 -3.163 2.094 1.00 0.00 C ATOM 281 CD1 LEU A 19 15.080 -4.347 2.899 1.00 0.00 C ATOM 282 CD2 LEU A 19 13.897 -2.170 3.077 1.00 0.00 C ATOM 0 H LEU A 19 13.834 -2.496 -0.469 1.00 0.00 H new ATOM 0 HA LEU A 19 16.674 -2.425 -0.569 1.00 0.00 H new ATOM 0 HB2 LEU A 19 16.556 -2.505 1.827 1.00 0.00 H new ATOM 0 HB3 LEU A 19 15.356 -1.388 1.209 1.00 0.00 H new ATOM 0 HG LEU A 19 13.794 -3.547 1.384 1.00 0.00 H new ATOM 0 HD11 LEU A 19 14.270 -4.819 3.455 1.00 0.00 H new ATOM 0 HD12 LEU A 19 15.524 -5.074 2.219 1.00 0.00 H new ATOM 0 HD13 LEU A 19 15.839 -3.991 3.595 1.00 0.00 H new ATOM 0 HD21 LEU A 19 13.124 -2.674 3.658 1.00 0.00 H new ATOM 0 HD22 LEU A 19 14.665 -1.787 3.749 1.00 0.00 H new ATOM 0 HD23 LEU A 19 13.454 -1.342 2.524 1.00 0.00 H new