USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 91 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 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ -164:sc=-0.00836 (180deg=-0.175) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N PRO A 2 -7.928 -0.828 -2.218 1.00 0.00 N ATOM 32 CA PRO A 2 -7.188 -0.067 -3.273 1.00 0.00 C ATOM 33 C PRO A 2 -5.907 0.704 -2.797 1.00 0.00 C ATOM 34 O PRO A 2 -4.929 0.814 -3.539 1.00 0.00 O ATOM 35 CB PRO A 2 -8.306 0.849 -3.809 1.00 0.00 C ATOM 36 CG PRO A 2 -9.182 1.150 -2.591 1.00 0.00 C ATOM 37 CD PRO A 2 -9.176 -0.155 -1.790 1.00 0.00 C ATOM 0 HA PRO A 2 -6.733 -0.719 -4.019 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.897 1.764 -4.238 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.878 0.357 -4.596 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.780 1.978 -2.006 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.193 1.430 -2.887 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.180 0.035 -0.717 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -10.054 -0.763 -2.010 1.00 0.00 H new ATOM 45 N LEU A 3 -5.897 1.175 -1.536 1.00 0.00 N ATOM 46 CA LEU A 3 -4.709 1.779 -0.872 1.00 0.00 C ATOM 47 C LEU A 3 -3.691 0.733 -0.278 1.00 0.00 C ATOM 48 O LEU A 3 -3.073 0.963 0.768 1.00 0.00 O ATOM 49 CB LEU A 3 -5.226 2.773 0.213 1.00 0.00 C ATOM 50 CG LEU A 3 -6.254 3.863 -0.226 1.00 0.00 C ATOM 51 CD1 LEU A 3 -7.671 3.523 0.277 1.00 0.00 C ATOM 52 CD2 LEU A 3 -5.854 5.268 0.249 1.00 0.00 C ATOM 0 H LEU A 3 -6.721 1.150 -0.935 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.125 2.301 -1.630 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.680 2.188 1.013 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.362 3.281 0.640 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.254 3.868 -1.316 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.367 4.299 -0.043 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.983 2.563 -0.135 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.667 3.466 1.366 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.601 5.990 -0.081 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.794 5.281 1.337 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.883 5.532 -0.171 1.00 0.00 H new ATOM 64 N ASP A 4 -3.435 -0.372 -1.003 1.00 0.00 N ATOM 65 CA ASP A 4 -2.265 -1.266 -0.759 1.00 0.00 C ATOM 66 C ASP A 4 -0.872 -0.689 -1.231 1.00 0.00 C ATOM 67 O ASP A 4 0.177 -1.223 -0.875 1.00 0.00 O ATOM 68 CB ASP A 4 -2.632 -2.626 -1.420 1.00 0.00 C ATOM 69 CG ASP A 4 -1.960 -3.832 -0.764 1.00 0.00 C ATOM 70 OD1 ASP A 4 -2.408 -4.248 0.331 1.00 0.00 O ATOM 71 OD2 ASP A 4 -0.987 -4.368 -1.334 1.00 0.00 O ATOM 0 H ASP A 4 -4.027 -0.678 -1.775 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.098 -1.375 0.313 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.713 -2.758 -1.381 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.353 -2.595 -2.473 1.00 0.00 H new ATOM 76 N THR A 5 -0.869 0.419 -2.000 1.00 0.00 N ATOM 77 CA THR A 5 0.353 1.081 -2.559 1.00 0.00 C ATOM 78 C THR A 5 0.638 2.538 -2.010 1.00 0.00 C ATOM 79 O THR A 5 1.563 3.214 -2.463 1.00 0.00 O ATOM 80 CB THR A 5 0.382 0.960 -4.131 1.00 0.00 C ATOM 81 OG1 THR A 5 -0.102 2.146 -4.755 1.00 0.00 O ATOM 82 CG2 THR A 5 -0.404 -0.192 -4.800 1.00 0.00 C ATOM 0 H THR A 5 -1.730 0.898 -2.262 1.00 0.00 H new ATOM 0 HA THR A 5 1.208 0.524 -2.175 1.00 0.00 H new ATOM 0 HB THR A 5 1.442 0.759 -4.286 1.00 0.00 H new ATOM 0 HG1 THR A 5 -0.070 2.040 -5.729 1.00 0.00 H new ATOM 0 HG21 THR A 5 -0.282 -0.135 -5.882 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.023 -1.148 -4.442 1.00 0.00 H new ATOM 0 HG23 THR A 5 -1.461 -0.105 -4.549 1.00 0.00 H new ATOM 90 N VAL A 6 -0.143 2.995 -1.016 1.00 0.00 N ATOM 91 CA VAL A 6 -0.018 4.321 -0.335 1.00 0.00 C ATOM 92 C VAL A 6 0.727 4.167 1.030 1.00 0.00 C ATOM 93 O VAL A 6 1.753 4.815 1.253 1.00 0.00 O ATOM 94 CB VAL A 6 -1.463 4.959 -0.272 1.00 0.00 C ATOM 95 CG1 VAL A 6 -1.789 5.845 0.956 1.00 0.00 C ATOM 96 CG2 VAL A 6 -1.758 5.778 -1.546 1.00 0.00 C ATOM 0 H VAL A 6 -0.912 2.439 -0.641 1.00 0.00 H new ATOM 0 HA VAL A 6 0.609 5.021 -0.887 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.105 4.083 -0.181 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.810 6.219 0.874 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.690 5.255 1.867 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -1.097 6.686 0.992 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.758 6.207 -1.479 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.025 6.579 -1.641 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.700 5.127 -2.418 1.00 0.00 H new ATOM 106 N GLN A 7 0.208 3.322 1.939 1.00 0.00 N ATOM 107 CA GLN A 7 0.896 2.981 3.214 1.00 0.00 C ATOM 108 C GLN A 7 2.170 2.087 3.090 1.00 0.00 C ATOM 109 O GLN A 7 3.085 2.210 3.907 1.00 0.00 O ATOM 110 CB GLN A 7 -0.161 2.352 4.173 1.00 0.00 C ATOM 111 CG GLN A 7 -0.742 3.354 5.205 1.00 0.00 C ATOM 112 CD GLN A 7 -1.128 2.709 6.538 1.00 0.00 C ATOM 113 OE1 GLN A 7 -0.297 2.162 7.257 1.00 0.00 O ATOM 114 NE2 GLN A 7 -2.373 2.758 6.935 1.00 0.00 N ATOM 0 H GLN A 7 -0.691 2.856 1.820 1.00 0.00 H new ATOM 0 HA GLN A 7 1.300 3.911 3.614 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.978 1.941 3.580 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.296 1.519 4.707 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.008 4.138 5.390 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -1.621 3.835 4.776 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -3.077 3.209 6.351 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -2.640 2.346 7.829 1.00 0.00 H new ATOM 123 N ARG A 8 2.203 1.162 2.118 1.00 0.00 N ATOM 124 CA ARG A 8 3.301 0.182 1.962 1.00 0.00 C ATOM 125 C ARG A 8 3.326 -0.340 0.484 1.00 0.00 C ATOM 126 O ARG A 8 2.841 -1.449 0.239 1.00 0.00 O ATOM 127 CB ARG A 8 3.186 -0.924 3.052 1.00 0.00 C ATOM 128 CG ARG A 8 1.875 -1.766 3.072 1.00 0.00 C ATOM 129 CD ARG A 8 2.164 -3.250 2.824 1.00 0.00 C ATOM 130 NE ARG A 8 0.942 -4.066 3.039 1.00 0.00 N ATOM 131 CZ ARG A 8 0.940 -5.345 3.411 1.00 0.00 C ATOM 132 NH1 ARG A 8 -0.203 -5.930 3.599 1.00 0.00 N ATOM 133 NH2 ARG A 8 2.033 -6.044 3.599 1.00 0.00 N ATOM 0 H ARG A 8 1.470 1.068 1.415 1.00 0.00 H new ATOM 0 HA ARG A 8 4.273 0.645 2.129 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.026 -1.608 2.930 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.299 -0.451 4.027 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.378 -1.646 4.034 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.190 -1.394 2.310 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.526 -3.390 1.805 1.00 0.00 H new ATOM 0 HD3 ARG A 8 2.955 -3.588 3.493 1.00 0.00 H new ATOM 0 HE ARG A 8 0.039 -3.615 2.891 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.070 -5.411 3.462 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.234 -6.909 3.884 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.946 -5.610 3.460 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.971 -7.021 3.884 1.00 0.00 H new ATOM 147 N PRO A 9 3.879 0.373 -0.541 1.00 0.00 N ATOM 148 CA PRO A 9 3.969 -0.173 -1.924 1.00 0.00 C ATOM 149 C PRO A 9 4.947 -1.371 -2.081 1.00 0.00 C ATOM 150 O PRO A 9 5.638 -1.794 -1.143 1.00 0.00 O ATOM 151 CB PRO A 9 4.371 1.098 -2.707 1.00 0.00 C ATOM 152 CG PRO A 9 5.208 1.914 -1.720 1.00 0.00 C ATOM 153 CD PRO A 9 4.486 1.713 -0.389 1.00 0.00 C ATOM 0 HA PRO A 9 3.049 -0.637 -2.280 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.944 0.848 -3.600 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.493 1.654 -3.036 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.237 1.558 -1.676 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.247 2.967 -2.001 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.176 1.751 0.454 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.732 2.481 -0.219 1.00 0.00 H new ATOM 161 N LYS A 10 5.074 -1.871 -3.319 1.00 0.00 N ATOM 162 CA LYS A 10 6.170 -2.817 -3.675 1.00 0.00 C ATOM 163 C LYS A 10 7.615 -2.199 -3.828 1.00 0.00 C ATOM 164 O LYS A 10 8.432 -2.675 -4.620 1.00 0.00 O ATOM 165 CB LYS A 10 5.690 -3.659 -4.899 1.00 0.00 C ATOM 166 CG LYS A 10 5.459 -5.146 -4.544 1.00 0.00 C ATOM 167 CD LYS A 10 5.635 -6.133 -5.725 1.00 0.00 C ATOM 168 CE LYS A 10 4.367 -6.856 -6.218 1.00 0.00 C ATOM 169 NZ LYS A 10 3.733 -7.648 -5.125 1.00 0.00 N ATOM 0 H LYS A 10 4.445 -1.646 -4.090 1.00 0.00 H new ATOM 0 HA LYS A 10 6.340 -3.467 -2.817 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.764 -3.234 -5.287 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.431 -3.590 -5.696 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.150 -5.426 -3.749 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.451 -5.257 -4.144 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.063 -5.586 -6.565 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.365 -6.888 -5.432 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.655 -6.125 -6.600 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.622 -7.516 -7.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.059 -8.326 -5.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.467 -8.164 -4.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.230 -7.007 -4.478 1.00 0.00 H new ATOM 183 N GLY A 11 7.947 -1.202 -2.993 1.00 0.00 N ATOM 184 CA GLY A 11 9.340 -0.731 -2.763 1.00 0.00 C ATOM 185 C GLY A 11 9.813 -0.647 -1.286 1.00 0.00 C ATOM 186 O GLY A 11 10.783 0.060 -1.017 1.00 0.00 O ATOM 0 H GLY A 11 7.255 -0.688 -2.448 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.017 -1.396 -3.300 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.443 0.258 -3.210 1.00 0.00 H new ATOM 190 N TYR A 12 9.164 -1.364 -0.347 1.00 0.00 N ATOM 191 CA TYR A 12 9.554 -1.407 1.088 1.00 0.00 C ATOM 192 C TYR A 12 9.729 -2.885 1.559 1.00 0.00 C ATOM 193 O TYR A 12 10.841 -3.366 1.753 1.00 0.00 O ATOM 194 CB TYR A 12 8.551 -0.567 1.955 1.00 0.00 C ATOM 195 CG TYR A 12 8.995 0.844 2.389 1.00 0.00 C ATOM 196 CD1 TYR A 12 10.262 1.052 2.955 1.00 0.00 C ATOM 197 CD2 TYR A 12 8.097 1.912 2.322 1.00 0.00 C ATOM 198 CE1 TYR A 12 10.635 2.320 3.396 1.00 0.00 C ATOM 199 CE2 TYR A 12 8.467 3.179 2.781 1.00 0.00 C ATOM 200 CZ TYR A 12 9.742 3.376 3.310 1.00 0.00 C ATOM 201 OH TYR A 12 10.119 4.614 3.760 1.00 0.00 O ATOM 0 H TYR A 12 8.347 -1.936 -0.559 1.00 0.00 H new ATOM 0 HA TYR A 12 10.527 -0.935 1.224 1.00 0.00 H new ATOM 0 HB2 TYR A 12 7.621 -0.470 1.394 1.00 0.00 H new ATOM 0 HB3 TYR A 12 8.322 -1.139 2.854 1.00 0.00 H new ATOM 0 HD1 TYR A 12 10.951 0.226 3.049 1.00 0.00 H new ATOM 0 HD2 TYR A 12 7.110 1.757 1.913 1.00 0.00 H new ATOM 0 HE1 TYR A 12 11.622 2.480 3.805 1.00 0.00 H new ATOM 0 HE2 TYR A 12 7.769 4.001 2.726 1.00 0.00 H new ATOM 0 HH TYR A 12 9.383 5.248 3.630 1.00 0.00 H new