USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 113 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 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -126:sc= -2.09 (180deg=-7.65!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.127 USER MOD Single : A 19 CYS SG : rot 180:sc= -1.38! USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -54:sc= 0.786 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 -5.528 -3.510 -1.112 1.00 0.00 N ATOM 88 CA VAL A 8 -5.533 -4.803 -1.853 1.00 0.00 C ATOM 89 C VAL A 8 -4.915 -5.895 -0.978 1.00 0.00 C ATOM 90 O VAL A 8 -4.305 -5.620 0.035 1.00 0.00 O ATOM 91 CB VAL A 8 -4.713 -4.659 -3.138 1.00 0.00 C ATOM 92 CG1 VAL A 8 -5.430 -3.709 -4.098 1.00 0.00 C ATOM 93 CG2 VAL A 8 -3.331 -4.093 -2.799 1.00 0.00 C ATOM 0 HA VAL A 8 -6.559 -5.073 -2.103 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.602 -5.636 -3.609 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.846 -3.607 -5.013 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -6.414 -4.110 -4.339 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.541 -2.732 -3.628 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -2.746 -3.990 -3.713 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -3.443 -3.117 -2.328 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.819 -4.769 -2.115 1.00 0.00 H new ATOM 103 N ALA A 9 -5.069 -7.133 -1.362 1.00 0.00 N ATOM 104 CA ALA A 9 -4.488 -8.242 -0.551 1.00 0.00 C ATOM 105 C ALA A 9 -2.962 -8.206 -0.661 1.00 0.00 C ATOM 106 O ALA A 9 -2.412 -8.006 -1.726 1.00 0.00 O ATOM 107 CB ALA A 9 -5.007 -9.582 -1.071 1.00 0.00 C ATOM 0 H ALA A 9 -5.571 -7.425 -2.201 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.781 -8.122 0.492 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.582 -10.392 -0.478 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.094 -9.606 -0.992 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.716 -9.705 -2.114 1.00 0.00 H new ATOM 113 N GLY A 10 -2.273 -8.393 0.430 1.00 0.00 N ATOM 114 CA GLY A 10 -0.783 -8.367 0.385 1.00 0.00 C ATOM 115 C GLY A 10 -0.300 -6.916 0.431 1.00 0.00 C ATOM 116 O GLY A 10 0.853 -6.627 0.179 1.00 0.00 O ATOM 0 H GLY A 10 -2.677 -8.563 1.351 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.373 -8.926 1.226 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.427 -8.852 -0.524 1.00 0.00 H new ATOM 120 N TYR A 11 -1.173 -6.000 0.753 1.00 0.00 N ATOM 121 CA TYR A 11 -0.765 -4.569 0.817 1.00 0.00 C ATOM 122 C TYR A 11 -0.894 -4.066 2.255 1.00 0.00 C ATOM 123 O TYR A 11 -1.353 -4.772 3.131 1.00 0.00 O ATOM 124 CB TYR A 11 -1.672 -3.739 -0.094 1.00 0.00 C ATOM 125 CG TYR A 11 -0.924 -3.372 -1.352 1.00 0.00 C ATOM 126 CD1 TYR A 11 -0.003 -4.269 -1.908 1.00 0.00 C ATOM 127 CD2 TYR A 11 -1.151 -2.133 -1.965 1.00 0.00 C ATOM 128 CE1 TYR A 11 0.690 -3.927 -3.074 1.00 0.00 C ATOM 129 CE2 TYR A 11 -0.458 -1.792 -3.132 1.00 0.00 C ATOM 130 CZ TYR A 11 0.463 -2.690 -3.687 1.00 0.00 C ATOM 131 OH TYR A 11 1.146 -2.351 -4.838 1.00 0.00 O ATOM 0 H TYR A 11 -2.152 -6.182 0.975 1.00 0.00 H new ATOM 0 HA TYR A 11 0.270 -4.472 0.488 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.569 -4.305 -0.344 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.998 -2.837 0.424 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.172 -5.225 -1.436 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.861 -1.441 -1.537 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.401 -4.619 -3.501 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.633 -0.837 -3.605 1.00 0.00 H new ATOM 0 HH TYR A 11 0.868 -1.458 -5.132 1.00 0.00 H new ATOM 141 N MET A 12 -0.497 -2.849 2.505 1.00 0.00 N ATOM 142 CA MET A 12 -0.599 -2.301 3.887 1.00 0.00 C ATOM 143 C MET A 12 -1.117 -0.862 3.821 1.00 0.00 C ATOM 144 O MET A 12 -0.720 -0.086 2.975 1.00 0.00 O ATOM 145 CB MET A 12 0.779 -2.319 4.549 1.00 0.00 C ATOM 146 CG MET A 12 1.828 -1.806 3.562 1.00 0.00 C ATOM 147 SD MET A 12 3.241 -1.142 4.475 1.00 0.00 S ATOM 148 CE MET A 12 4.415 -1.123 3.097 1.00 0.00 C ATOM 0 H MET A 12 -0.106 -2.210 1.812 1.00 0.00 H new ATOM 0 HA MET A 12 -1.287 -2.911 4.472 1.00 0.00 H new ATOM 0 HB2 MET A 12 0.772 -1.697 5.444 1.00 0.00 H new ATOM 0 HB3 MET A 12 1.028 -3.332 4.867 1.00 0.00 H new ATOM 0 HG2 MET A 12 2.152 -2.614 2.907 1.00 0.00 H new ATOM 0 HG3 MET A 12 1.397 -1.033 2.926 1.00 0.00 H new ATOM 0 HE1 MET A 12 5.315 -1.669 3.378 1.00 0.00 H new ATOM 0 HE2 MET A 12 3.961 -1.596 2.226 1.00 0.00 H new ATOM 0 HE3 MET A 12 4.676 -0.093 2.856 1.00 0.00 H new ATOM 158 N ARG A 13 -2.003 -0.500 4.707 1.00 0.00 N ATOM 159 CA ARG A 13 -2.549 0.887 4.692 1.00 0.00 C ATOM 160 C ARG A 13 -1.625 1.813 5.487 1.00 0.00 C ATOM 161 O ARG A 13 -1.361 1.592 6.653 1.00 0.00 O ATOM 162 CB ARG A 13 -3.942 0.894 5.323 1.00 0.00 C ATOM 163 CG ARG A 13 -4.490 2.322 5.338 1.00 0.00 C ATOM 164 CD ARG A 13 -6.010 2.287 5.181 1.00 0.00 C ATOM 165 NE ARG A 13 -6.433 3.344 4.217 1.00 0.00 N ATOM 166 CZ ARG A 13 -6.856 3.010 3.029 1.00 0.00 C ATOM 167 NH1 ARG A 13 -6.007 2.900 2.043 1.00 0.00 N ATOM 168 NH2 ARG A 13 -8.126 2.785 2.827 1.00 0.00 N ATOM 0 H ARG A 13 -2.373 -1.104 5.441 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.614 1.238 3.662 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.611 0.243 4.760 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.894 0.501 6.339 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.222 2.816 6.272 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.044 2.903 4.531 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -6.327 1.307 4.825 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.490 2.447 6.146 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.392 4.327 4.486 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.015 3.075 2.202 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.336 2.639 1.113 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.788 2.870 3.598 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.456 2.524 1.898 1.00 0.00 H new ATOM 182 N THR A 14 -1.132 2.850 4.867 1.00 0.00 N ATOM 183 CA THR A 14 -0.230 3.791 5.589 1.00 0.00 C ATOM 184 C THR A 14 -1.064 4.919 6.205 1.00 0.00 C ATOM 185 O THR A 14 -2.165 5.183 5.764 1.00 0.00 O ATOM 186 CB THR A 14 0.783 4.383 4.605 1.00 0.00 C ATOM 187 OG1 THR A 14 0.210 5.510 3.959 1.00 0.00 O ATOM 188 CG2 THR A 14 1.158 3.330 3.560 1.00 0.00 C ATOM 0 H THR A 14 -1.315 3.086 3.892 1.00 0.00 H new ATOM 0 HA THR A 14 0.301 3.257 6.377 1.00 0.00 H new ATOM 0 HB THR A 14 1.678 4.690 5.146 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.858 5.891 3.330 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.879 3.753 2.860 1.00 0.00 H new ATOM 0 HG22 THR A 14 1.598 2.465 4.057 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.264 3.021 3.018 1.00 0.00 H new ATOM 196 N PRO A 15 -0.513 5.550 7.209 1.00 0.00 N ATOM 197 CA PRO A 15 -1.182 6.658 7.914 1.00 0.00 C ATOM 198 C PRO A 15 -1.083 7.951 7.099 1.00 0.00 C ATOM 199 O PRO A 15 -1.658 8.961 7.450 1.00 0.00 O ATOM 200 CB PRO A 15 -0.398 6.772 9.225 1.00 0.00 C ATOM 201 CG PRO A 15 0.990 6.138 8.961 1.00 0.00 C ATOM 202 CD PRO A 15 0.828 5.220 7.734 1.00 0.00 C ATOM 0 HA PRO A 15 -2.246 6.486 8.074 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.298 7.814 9.528 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.915 6.253 10.033 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.738 6.908 8.773 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.328 5.570 9.828 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.604 5.407 6.991 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.899 4.168 8.011 1.00 0.00 H new ATOM 210 N ASP A 16 -0.360 7.927 6.015 1.00 0.00 N ATOM 211 CA ASP A 16 -0.226 9.154 5.180 1.00 0.00 C ATOM 212 C ASP A 16 -1.370 9.205 4.167 1.00 0.00 C ATOM 213 O ASP A 16 -2.044 10.208 4.028 1.00 0.00 O ATOM 214 CB ASP A 16 1.112 9.126 4.440 1.00 0.00 C ATOM 215 CG ASP A 16 1.555 10.556 4.128 1.00 0.00 C ATOM 216 OD1 ASP A 16 1.031 11.466 4.750 1.00 0.00 O ATOM 217 OD2 ASP A 16 2.409 10.718 3.272 1.00 0.00 O ATOM 0 H ASP A 16 0.145 7.110 5.670 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.266 10.036 5.819 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.865 8.626 5.048 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.017 8.554 3.517 1.00 0.00 H new ATOM 222 N GLY A 17 -1.596 8.135 3.457 1.00 0.00 N ATOM 223 CA GLY A 17 -2.696 8.125 2.453 1.00 0.00 C ATOM 224 C GLY A 17 -2.248 7.357 1.208 1.00 0.00 C ATOM 225 O GLY A 17 -1.812 7.937 0.233 1.00 0.00 O ATOM 0 H GLY A 17 -1.066 7.266 3.529 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.586 7.661 2.878 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.966 9.146 2.185 1.00 0.00 H new ATOM 229 N ARG A 18 -2.349 6.056 1.233 1.00 0.00 N ATOM 230 CA ARG A 18 -1.928 5.251 0.052 1.00 0.00 C ATOM 231 C ARG A 18 -1.756 3.787 0.465 1.00 0.00 C ATOM 232 O ARG A 18 -2.185 3.379 1.526 1.00 0.00 O ATOM 233 CB ARG A 18 -0.598 5.788 -0.485 1.00 0.00 C ATOM 234 CG ARG A 18 -0.841 6.547 -1.790 1.00 0.00 C ATOM 235 CD ARG A 18 0.025 5.946 -2.899 1.00 0.00 C ATOM 236 NE ARG A 18 1.447 6.331 -2.681 1.00 0.00 N ATOM 237 CZ ARG A 18 2.248 6.477 -3.701 1.00 0.00 C ATOM 238 NH1 ARG A 18 2.579 5.444 -4.425 1.00 0.00 N ATOM 239 NH2 ARG A 18 2.719 7.657 -3.995 1.00 0.00 N ATOM 0 H ARG A 18 -2.705 5.516 2.021 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.690 5.322 -0.724 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.137 6.447 0.250 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.096 4.965 -0.655 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.894 6.490 -2.065 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.602 7.602 -1.659 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.073 4.860 -2.903 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.314 6.300 -3.872 1.00 0.00 H new ATOM 0 HE ARG A 18 1.795 6.481 -1.734 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.212 4.521 -4.194 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.205 5.559 -5.222 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.461 8.465 -3.428 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.345 7.772 -4.792 1.00 0.00 H new ATOM 253 N CYS A 19 -1.134 2.997 -0.365 1.00 0.00 N ATOM 254 CA CYS A 19 -0.935 1.562 -0.020 1.00 0.00 C ATOM 255 C CYS A 19 0.404 1.085 -0.586 1.00 0.00 C ATOM 256 O CYS A 19 0.770 1.415 -1.697 1.00 0.00 O ATOM 257 CB CYS A 19 -2.069 0.726 -0.622 1.00 0.00 C ATOM 258 SG CYS A 19 -3.623 1.651 -0.524 1.00 0.00 S ATOM 0 H CYS A 19 -0.755 3.283 -1.268 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.937 1.446 1.064 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.844 0.483 -1.660 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.162 -0.219 -0.086 1.00 0.00 H new ATOM 0 HG CYS A 19 -4.584 0.941 -1.037 1.00 0.00 H new ATOM 263 N LYS A 20 1.138 0.312 0.167 1.00 0.00 N ATOM 264 CA LYS A 20 2.453 -0.181 -0.333 1.00 0.00 C ATOM 265 C LYS A 20 2.530 -1.701 -0.168 1.00 0.00 C ATOM 266 O LYS A 20 1.731 -2.288 0.536 1.00 0.00 O ATOM 267 CB LYS A 20 3.581 0.475 0.465 1.00 0.00 C ATOM 268 CG LYS A 20 4.232 1.574 -0.379 1.00 0.00 C ATOM 269 CD LYS A 20 5.737 1.604 -0.105 1.00 0.00 C ATOM 270 CE LYS A 20 6.119 2.957 0.498 1.00 0.00 C ATOM 271 NZ LYS A 20 7.550 3.249 0.201 1.00 0.00 N ATOM 0 H LYS A 20 0.885 0.001 1.105 1.00 0.00 H new ATOM 0 HA LYS A 20 2.556 0.074 -1.388 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.188 0.897 1.390 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.324 -0.271 0.745 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.048 1.391 -1.438 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.789 2.541 -0.141 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.009 0.800 0.578 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.289 1.437 -1.030 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.484 3.742 0.087 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.955 2.946 1.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.809 4.169 0.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.149 2.505 0.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.692 3.277 -0.829 1.00 0.00 H new ATOM 285 N PRO A 21 3.492 -2.292 -0.830 1.00 0.00 N ATOM 286 CA PRO A 21 3.708 -3.750 -0.784 1.00 0.00 C ATOM 287 C PRO A 21 4.419 -4.146 0.512 1.00 0.00 C ATOM 288 O PRO A 21 5.416 -3.564 0.889 1.00 0.00 O ATOM 289 CB PRO A 21 4.604 -4.016 -1.998 1.00 0.00 C ATOM 290 CG PRO A 21 5.303 -2.675 -2.327 1.00 0.00 C ATOM 291 CD PRO A 21 4.453 -1.566 -1.683 1.00 0.00 C ATOM 0 HA PRO A 21 2.780 -4.322 -0.808 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.337 -4.792 -1.777 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.015 -4.365 -2.846 1.00 0.00 H new ATOM 0 HG2 PRO A 21 6.320 -2.661 -1.934 1.00 0.00 H new ATOM 0 HG3 PRO A 21 5.376 -2.530 -3.405 1.00 0.00 H new ATOM 0 HD2 PRO A 21 5.068 -0.883 -1.097 1.00 0.00 H new ATOM 0 HD3 PRO A 21 3.942 -0.968 -2.437 1.00 0.00 H new ATOM 299 N THR A 22 3.914 -5.134 1.199 1.00 0.00 N ATOM 300 CA THR A 22 4.563 -5.568 2.468 1.00 0.00 C ATOM 301 C THR A 22 5.263 -6.910 2.247 1.00 0.00 C ATOM 302 O THR A 22 5.200 -7.798 3.074 1.00 0.00 O ATOM 303 CB THR A 22 3.498 -5.723 3.557 1.00 0.00 C ATOM 304 OG1 THR A 22 4.124 -6.086 4.779 1.00 0.00 O ATOM 305 CG2 THR A 22 2.500 -6.807 3.150 1.00 0.00 C ATOM 0 H THR A 22 3.080 -5.659 0.936 1.00 0.00 H new ATOM 0 HA THR A 22 5.295 -4.822 2.777 1.00 0.00 H new ATOM 0 HB THR A 22 2.969 -4.779 3.685 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.678 -6.882 4.639 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.743 -6.915 3.927 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.020 -6.526 2.213 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.024 -7.754 3.020 1.00 0.00 H new