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 138:sc= -0.131 (180deg=-0.683) USER MOD Single : A 14 THR OG1 : rot 133:sc= 0.36 USER MOD Single : A 19 CYS SG : rot 180:sc= -1.36 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 1.441 -5.340 -0.176 1.00 0.55 N ATOM 88 CA VAL A 8 1.629 -6.565 0.594 1.00 0.45 C ATOM 89 C VAL A 8 2.424 -6.262 1.868 1.00 0.31 C ATOM 90 O VAL A 8 2.909 -5.141 2.046 1.00 0.30 O ATOM 91 CB VAL A 8 2.377 -7.637 -0.248 1.00 0.65 C ATOM 92 CG1 VAL A 8 2.232 -9.028 0.362 1.00 0.82 C ATOM 93 CG2 VAL A 8 1.886 -7.636 -1.692 1.00 0.76 C ATOM 0 HA VAL A 8 0.648 -6.957 0.862 1.00 0.45 H new ATOM 0 HB VAL A 8 3.435 -7.376 -0.242 1.00 0.65 H new ATOM 0 HG11 VAL A 8 2.767 -9.752 -0.252 1.00 0.82 H new ATOM 0 HG12 VAL A 8 2.648 -9.029 1.369 1.00 0.82 H new ATOM 0 HG13 VAL A 8 1.177 -9.298 0.405 1.00 0.82 H new ATOM 0 HG21 VAL A 8 2.425 -8.394 -2.260 1.00 0.76 H new ATOM 0 HG22 VAL A 8 0.819 -7.856 -1.714 1.00 0.76 H new ATOM 0 HG23 VAL A 8 2.063 -6.656 -2.136 1.00 0.76 H new ATOM 103 N ALA A 9 2.544 -7.245 2.756 1.00 0.32 N ATOM 104 CA ALA A 9 3.355 -7.106 3.956 1.00 0.34 C ATOM 105 C ALA A 9 4.772 -6.681 3.600 1.00 0.30 C ATOM 106 O ALA A 9 5.370 -5.851 4.281 1.00 0.36 O ATOM 107 CB ALA A 9 3.377 -8.409 4.735 1.00 0.48 C ATOM 0 H ALA A 9 2.085 -8.151 2.663 1.00 0.32 H new ATOM 0 HA ALA A 9 2.910 -6.333 4.582 1.00 0.34 H new ATOM 0 HB1 ALA A 9 3.988 -8.288 5.630 1.00 0.48 H new ATOM 0 HB2 ALA A 9 2.361 -8.678 5.023 1.00 0.48 H new ATOM 0 HB3 ALA A 9 3.798 -9.198 4.112 1.00 0.48 H new ATOM 113 N GLY A 10 5.280 -7.222 2.494 1.00 0.27 N ATOM 114 CA GLY A 10 6.610 -6.869 2.027 1.00 0.28 C ATOM 115 C GLY A 10 6.621 -5.574 1.242 1.00 0.19 C ATOM 116 O GLY A 10 7.536 -5.313 0.466 1.00 0.24 O ATOM 0 H GLY A 10 4.791 -7.901 1.911 1.00 0.27 H new ATOM 0 HA2 GLY A 10 7.280 -6.778 2.882 1.00 0.28 H new ATOM 0 HA3 GLY A 10 6.998 -7.673 1.402 1.00 0.28 H new ATOM 120 N TYR A 11 5.585 -4.775 1.429 1.00 0.12 N ATOM 121 CA TYR A 11 5.494 -3.463 0.810 1.00 0.14 C ATOM 122 C TYR A 11 5.066 -2.424 1.837 1.00 0.20 C ATOM 123 O TYR A 11 3.874 -2.202 2.051 1.00 0.33 O ATOM 124 CB TYR A 11 4.511 -3.480 -0.363 1.00 0.21 C ATOM 125 CG TYR A 11 5.115 -3.932 -1.675 1.00 0.24 C ATOM 126 CD1 TYR A 11 5.228 -5.278 -1.997 1.00 0.39 C ATOM 127 CD2 TYR A 11 5.563 -2.996 -2.595 1.00 0.27 C ATOM 128 CE1 TYR A 11 5.781 -5.678 -3.201 1.00 0.48 C ATOM 129 CE2 TYR A 11 6.111 -3.384 -3.796 1.00 0.34 C ATOM 130 CZ TYR A 11 6.218 -4.728 -4.099 1.00 0.43 C ATOM 131 OH TYR A 11 6.761 -5.120 -5.303 1.00 0.53 O ATOM 0 H TYR A 11 4.784 -5.016 2.013 1.00 0.12 H new ATOM 0 HA TYR A 11 6.480 -3.198 0.427 1.00 0.14 H new ATOM 0 HB2 TYR A 11 3.678 -4.138 -0.114 1.00 0.21 H new ATOM 0 HB3 TYR A 11 4.100 -2.479 -0.492 1.00 0.21 H new ATOM 0 HD1 TYR A 11 4.879 -6.024 -1.298 1.00 0.39 H new ATOM 0 HD2 TYR A 11 5.480 -1.944 -2.365 1.00 0.27 H new ATOM 0 HE1 TYR A 11 5.870 -6.728 -3.436 1.00 0.48 H new ATOM 0 HE2 TYR A 11 6.456 -2.641 -4.499 1.00 0.34 H new ATOM 0 HH TYR A 11 7.017 -4.328 -5.820 1.00 0.53 H new ATOM 141 N MET A 12 6.042 -1.810 2.486 1.00 0.22 N ATOM 142 CA MET A 12 5.764 -0.792 3.495 1.00 0.32 C ATOM 143 C MET A 12 5.706 0.575 2.838 1.00 0.29 C ATOM 144 O MET A 12 6.729 1.118 2.431 1.00 0.31 O ATOM 145 CB MET A 12 6.830 -0.805 4.599 1.00 0.44 C ATOM 146 CG MET A 12 6.898 -2.115 5.367 1.00 0.53 C ATOM 147 SD MET A 12 8.092 -2.065 6.724 1.00 1.55 S ATOM 148 CE MET A 12 7.345 -0.816 7.777 1.00 2.14 C ATOM 0 H MET A 12 7.033 -1.996 2.335 1.00 0.22 H new ATOM 0 HA MET A 12 4.801 -1.014 3.955 1.00 0.32 H new ATOM 0 HB2 MET A 12 7.804 -0.604 4.153 1.00 0.44 H new ATOM 0 HB3 MET A 12 6.626 0.006 5.298 1.00 0.44 H new ATOM 0 HG2 MET A 12 5.911 -2.350 5.765 1.00 0.53 H new ATOM 0 HG3 MET A 12 7.165 -2.920 4.682 1.00 0.53 H new ATOM 0 HE1 MET A 12 7.413 -1.130 8.819 1.00 2.14 H new ATOM 0 HE2 MET A 12 7.871 0.130 7.649 1.00 2.14 H new ATOM 0 HE3 MET A 12 6.297 -0.689 7.504 1.00 2.14 H new ATOM 158 N ARG A 13 4.502 1.111 2.703 1.00 0.32 N ATOM 159 CA ARG A 13 4.303 2.379 2.013 1.00 0.29 C ATOM 160 C ARG A 13 5.036 3.521 2.708 1.00 0.23 C ATOM 161 O ARG A 13 5.216 3.521 3.926 1.00 0.38 O ATOM 162 CB ARG A 13 2.816 2.725 1.922 1.00 0.38 C ATOM 163 CG ARG A 13 2.184 3.058 3.261 1.00 1.17 C ATOM 164 CD ARG A 13 0.755 3.540 3.092 1.00 0.93 C ATOM 165 NE ARG A 13 0.233 4.151 4.310 1.00 1.09 N ATOM 166 CZ ARG A 13 -0.955 4.756 4.394 1.00 1.44 C ATOM 167 NH1 ARG A 13 -1.793 4.736 3.359 1.00 1.58 N ATOM 168 NH2 ARG A 13 -1.315 5.348 5.525 1.00 1.90 N ATOM 0 H ARG A 13 3.646 0.688 3.062 1.00 0.32 H new ATOM 0 HA ARG A 13 4.712 2.258 1.010 1.00 0.29 H new ATOM 0 HB2 ARG A 13 2.690 3.574 1.250 1.00 0.38 H new ATOM 0 HB3 ARG A 13 2.283 1.884 1.478 1.00 0.38 H new ATOM 0 HG2 ARG A 13 2.199 2.176 3.902 1.00 1.17 H new ATOM 0 HG3 ARG A 13 2.772 3.827 3.762 1.00 1.17 H new ATOM 0 HD2 ARG A 13 0.711 4.263 2.277 1.00 0.93 H new ATOM 0 HD3 ARG A 13 0.121 2.700 2.808 1.00 0.93 H new ATOM 0 HE ARG A 13 0.811 4.114 5.149 1.00 1.09 H new ATOM 0 HH11 ARG A 13 -1.529 4.257 2.498 1.00 1.58 H new ATOM 0 HH12 ARG A 13 -2.699 5.199 3.427 1.00 1.58 H new ATOM 0 HH21 ARG A 13 -0.685 5.340 6.327 1.00 1.90 H new ATOM 0 HH22 ARG A 13 -2.221 5.811 5.592 1.00 1.90 H new ATOM 182 N THR A 14 5.469 4.484 1.921 1.00 0.19 N ATOM 183 CA THR A 14 6.052 5.694 2.453 1.00 0.21 C ATOM 184 C THR A 14 5.061 6.842 2.278 1.00 0.19 C ATOM 185 O THR A 14 4.116 6.731 1.494 1.00 0.17 O ATOM 186 CB THR A 14 7.371 6.039 1.732 1.00 0.34 C ATOM 187 OG1 THR A 14 7.102 6.472 0.390 1.00 0.40 O ATOM 188 CG2 THR A 14 8.293 4.827 1.701 1.00 0.42 C ATOM 0 H THR A 14 5.427 4.449 0.902 1.00 0.19 H new ATOM 0 HA THR A 14 6.272 5.540 3.510 1.00 0.21 H new ATOM 0 HB THR A 14 7.862 6.844 2.279 1.00 0.34 H new ATOM 0 HG1 THR A 14 7.606 7.292 0.204 1.00 0.40 H new ATOM 0 HG21 THR A 14 9.219 5.087 1.189 1.00 0.42 H new ATOM 0 HG22 THR A 14 8.518 4.515 2.721 1.00 0.42 H new ATOM 0 HG23 THR A 14 7.803 4.010 1.171 1.00 0.42 H new ATOM 196 N PRO A 15 5.241 7.948 3.019 1.00 0.31 N ATOM 197 CA PRO A 15 4.435 9.168 2.853 1.00 0.40 C ATOM 198 C PRO A 15 4.472 9.731 1.423 1.00 0.39 C ATOM 199 O PRO A 15 3.758 10.682 1.110 1.00 0.52 O ATOM 200 CB PRO A 15 5.060 10.168 3.841 1.00 0.57 C ATOM 201 CG PRO A 15 6.345 9.561 4.284 1.00 0.67 C ATOM 202 CD PRO A 15 6.193 8.073 4.126 1.00 0.41 C ATOM 0 HA PRO A 15 3.381 8.966 3.042 1.00 0.40 H new ATOM 0 HB2 PRO A 15 5.229 11.133 3.364 1.00 0.57 H new ATOM 0 HB3 PRO A 15 4.398 10.343 4.689 1.00 0.57 H new ATOM 0 HG2 PRO A 15 7.176 9.932 3.684 1.00 0.67 H new ATOM 0 HG3 PRO A 15 6.559 9.821 5.321 1.00 0.67 H new ATOM 0 HD2 PRO A 15 7.144 7.594 3.895 1.00 0.41 H new ATOM 0 HD3 PRO A 15 5.815 7.608 5.036 1.00 0.41 H new ATOM 210 N ASP A 16 5.291 9.133 0.558 1.00 0.33 N ATOM 211 CA ASP A 16 5.331 9.516 -0.853 1.00 0.41 C ATOM 212 C ASP A 16 4.153 8.891 -1.583 1.00 0.35 C ATOM 213 O ASP A 16 3.616 9.459 -2.536 1.00 0.57 O ATOM 214 CB ASP A 16 6.628 9.047 -1.524 1.00 0.50 C ATOM 215 CG ASP A 16 7.873 9.645 -0.913 1.00 1.22 C ATOM 216 OD1 ASP A 16 8.387 9.081 0.076 1.00 1.95 O ATOM 217 OD2 ASP A 16 8.332 10.694 -1.408 1.00 1.45 O ATOM 0 H ASP A 16 5.935 8.383 0.809 1.00 0.33 H new ATOM 0 HA ASP A 16 5.283 10.604 -0.905 1.00 0.41 H new ATOM 0 HB2 ASP A 16 6.688 7.960 -1.461 1.00 0.50 H new ATOM 0 HB3 ASP A 16 6.593 9.304 -2.583 1.00 0.50 H new ATOM 222 N GLY A 17 3.746 7.721 -1.118 1.00 0.21 N ATOM 223 CA GLY A 17 2.677 6.993 -1.755 1.00 0.27 C ATOM 224 C GLY A 17 3.176 5.759 -2.471 1.00 0.27 C ATOM 225 O GLY A 17 2.391 5.009 -3.060 1.00 0.51 O ATOM 0 H GLY A 17 4.145 7.260 -0.300 1.00 0.21 H new ATOM 0 HA2 GLY A 17 1.940 6.704 -1.006 1.00 0.27 H new ATOM 0 HA3 GLY A 17 2.170 7.644 -2.467 1.00 0.27 H new ATOM 229 N ARG A 18 4.482 5.550 -2.428 1.00 0.24 N ATOM 230 CA ARG A 18 5.078 4.341 -2.977 1.00 0.33 C ATOM 231 C ARG A 18 5.413 3.391 -1.838 1.00 0.33 C ATOM 232 O ARG A 18 5.770 3.832 -0.746 1.00 0.51 O ATOM 233 CB ARG A 18 6.336 4.679 -3.786 1.00 0.47 C ATOM 234 CG ARG A 18 6.954 3.478 -4.486 1.00 0.68 C ATOM 235 CD ARG A 18 8.236 3.846 -5.221 1.00 0.91 C ATOM 236 NE ARG A 18 8.010 4.840 -6.275 1.00 1.56 N ATOM 237 CZ ARG A 18 8.855 5.060 -7.283 1.00 2.33 C ATOM 238 NH1 ARG A 18 9.952 4.315 -7.409 1.00 2.70 N ATOM 239 NH2 ARG A 18 8.595 6.017 -8.166 1.00 3.05 N ATOM 0 H ARG A 18 5.151 6.202 -2.018 1.00 0.24 H new ATOM 0 HA ARG A 18 4.368 3.861 -3.651 1.00 0.33 H new ATOM 0 HB2 ARG A 18 6.086 5.434 -4.531 1.00 0.47 H new ATOM 0 HB3 ARG A 18 7.077 5.122 -3.121 1.00 0.47 H new ATOM 0 HG2 ARG A 18 7.167 2.700 -3.753 1.00 0.68 H new ATOM 0 HG3 ARG A 18 6.237 3.062 -5.193 1.00 0.68 H new ATOM 0 HD2 ARG A 18 8.962 4.236 -4.507 1.00 0.91 H new ATOM 0 HD3 ARG A 18 8.671 2.948 -5.659 1.00 0.91 H new ATOM 0 HE ARG A 18 7.156 5.396 -6.235 1.00 1.56 H new ATOM 0 HH11 ARG A 18 10.146 3.575 -6.734 1.00 2.70 H new ATOM 0 HH12 ARG A 18 10.598 4.484 -8.180 1.00 2.70 H new ATOM 0 HH21 ARG A 18 7.751 6.582 -8.072 1.00 3.05 H new ATOM 0 HH22 ARG A 18 9.240 6.187 -8.938 1.00 3.05 H new ATOM 253 N CYS A 19 5.281 2.100 -2.075 1.00 0.25 N ATOM 254 CA CYS A 19 5.552 1.121 -1.044 1.00 0.29 C ATOM 255 C CYS A 19 6.974 0.588 -1.166 1.00 0.25 C ATOM 256 O CYS A 19 7.494 0.415 -2.270 1.00 0.26 O ATOM 257 CB CYS A 19 4.523 -0.018 -1.107 1.00 0.39 C ATOM 258 SG CYS A 19 2.828 0.480 -0.634 1.00 0.60 S ATOM 0 H CYS A 19 4.989 1.707 -2.970 1.00 0.25 H new ATOM 0 HA CYS A 19 5.463 1.605 -0.071 1.00 0.29 H new ATOM 0 HB2 CYS A 19 4.503 -0.419 -2.120 1.00 0.39 H new ATOM 0 HB3 CYS A 19 4.850 -0.825 -0.451 1.00 0.39 H new ATOM 0 HG CYS A 19 2.034 -0.546 -0.721 1.00 0.60 H new ATOM 263 N LYS A 20 7.601 0.353 -0.023 1.00 0.24 N ATOM 264 CA LYS A 20 8.949 -0.180 0.039 1.00 0.24 C ATOM 265 C LYS A 20 8.907 -1.672 -0.227 1.00 0.19 C ATOM 266 O LYS A 20 8.388 -2.440 0.583 1.00 0.16 O ATOM 267 CB LYS A 20 9.576 0.123 1.413 1.00 0.29 C ATOM 268 CG LYS A 20 10.737 -0.782 1.821 1.00 0.35 C ATOM 269 CD LYS A 20 11.900 -0.725 0.849 1.00 0.47 C ATOM 270 CE LYS A 20 13.080 -1.538 1.361 1.00 0.60 C ATOM 271 NZ LYS A 20 14.189 -1.598 0.372 1.00 1.38 N ATOM 0 H LYS A 20 7.184 0.529 0.891 1.00 0.24 H new ATOM 0 HA LYS A 20 9.569 0.294 -0.721 1.00 0.24 H new ATOM 0 HB2 LYS A 20 9.926 1.155 1.413 1.00 0.29 H new ATOM 0 HB3 LYS A 20 8.797 0.050 2.172 1.00 0.29 H new ATOM 0 HG2 LYS A 20 11.085 -0.493 2.813 1.00 0.35 H new ATOM 0 HG3 LYS A 20 10.381 -1.810 1.894 1.00 0.35 H new ATOM 0 HD2 LYS A 20 11.585 -1.106 -0.122 1.00 0.47 H new ATOM 0 HD3 LYS A 20 12.205 0.311 0.701 1.00 0.47 H new ATOM 0 HE2 LYS A 20 13.446 -1.100 2.289 1.00 0.60 H new ATOM 0 HE3 LYS A 20 12.748 -2.550 1.595 1.00 0.60 H new ATOM 0 HZ1 LYS A 20 14.972 -2.161 0.762 1.00 1.38 H new ATOM 0 HZ2 LYS A 20 13.848 -2.040 -0.506 1.00 1.38 H new ATOM 0 HZ3 LYS A 20 14.524 -0.635 0.167 1.00 1.38 H new ATOM 285 N PRO A 21 9.450 -2.085 -1.376 1.00 0.22 N ATOM 286 CA PRO A 21 9.371 -3.459 -1.838 1.00 0.26 C ATOM 287 C PRO A 21 10.484 -4.345 -1.283 1.00 0.33 C ATOM 288 O PRO A 21 11.627 -4.307 -1.740 1.00 0.59 O ATOM 289 CB PRO A 21 9.489 -3.291 -3.352 1.00 0.37 C ATOM 290 CG PRO A 21 10.382 -2.107 -3.541 1.00 0.41 C ATOM 291 CD PRO A 21 10.192 -1.230 -2.328 1.00 0.30 C ATOM 0 HA PRO A 21 8.461 -3.962 -1.511 1.00 0.26 H new ATOM 0 HB2 PRO A 21 9.911 -4.182 -3.816 1.00 0.37 H new ATOM 0 HB3 PRO A 21 8.513 -3.126 -3.808 1.00 0.37 H new ATOM 0 HG2 PRO A 21 11.423 -2.417 -3.636 1.00 0.41 H new ATOM 0 HG3 PRO A 21 10.125 -1.569 -4.453 1.00 0.41 H new ATOM 0 HD2 PRO A 21 11.148 -0.910 -1.914 1.00 0.30 H new ATOM 0 HD3 PRO A 21 9.632 -0.327 -2.573 1.00 0.30 H new ATOM 299 N THR A 22 10.143 -5.127 -0.270 1.00 0.36 N ATOM 300 CA THR A 22 11.042 -6.122 0.266 1.00 0.50 C ATOM 301 C THR A 22 10.418 -7.504 0.092 1.00 0.86 C ATOM 302 O THR A 22 9.673 -7.998 0.943 1.00 1.19 O ATOM 303 CB THR A 22 11.401 -5.847 1.748 1.00 0.91 C ATOM 304 OG1 THR A 22 12.175 -6.928 2.281 1.00 1.80 O ATOM 305 CG2 THR A 22 10.160 -5.624 2.605 1.00 0.56 C ATOM 0 H THR A 22 9.238 -5.086 0.198 1.00 0.36 H new ATOM 0 HA THR A 22 11.980 -6.076 -0.287 1.00 0.50 H new ATOM 0 HB THR A 22 11.990 -4.930 1.774 1.00 0.91 H new ATOM 0 HG1 THR A 22 12.397 -6.741 3.217 1.00 1.80 H new ATOM 0 HG21 THR A 22 10.459 -5.435 3.636 1.00 0.56 H new ATOM 0 HG22 THR A 22 9.605 -4.766 2.225 1.00 0.56 H new ATOM 0 HG23 THR A 22 9.528 -6.511 2.568 1.00 0.56 H new