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 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -85:sc= 1.23 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -175:sc=-0.000708 (180deg=-0.0215) USER MOD Single : A 22 THR OG1 : rot -40:sc= 0.824 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 1.128 -4.958 -0.321 1.00 0.55 N ATOM 88 CA VAL A 8 1.592 -6.267 0.148 1.00 0.45 C ATOM 89 C VAL A 8 2.395 -6.138 1.445 1.00 0.31 C ATOM 90 O VAL A 8 2.970 -5.089 1.723 1.00 0.30 O ATOM 91 CB VAL A 8 2.457 -6.960 -0.934 1.00 0.65 C ATOM 92 CG1 VAL A 8 2.784 -8.397 -0.547 1.00 0.82 C ATOM 93 CG2 VAL A 8 1.756 -6.915 -2.287 1.00 0.76 C ATOM 0 HA VAL A 8 0.710 -6.877 0.345 1.00 0.45 H new ATOM 0 HB VAL A 8 3.398 -6.414 -1.010 1.00 0.65 H new ATOM 0 HG11 VAL A 8 3.392 -8.855 -1.327 1.00 0.82 H new ATOM 0 HG12 VAL A 8 3.335 -8.404 0.393 1.00 0.82 H new ATOM 0 HG13 VAL A 8 1.859 -8.962 -0.430 1.00 0.82 H new ATOM 0 HG21 VAL A 8 2.378 -7.406 -3.035 1.00 0.76 H new ATOM 0 HG22 VAL A 8 0.797 -7.429 -2.217 1.00 0.76 H new ATOM 0 HG23 VAL A 8 1.591 -5.877 -2.577 1.00 0.76 H new ATOM 103 N ALA A 9 2.419 -7.208 2.236 1.00 0.32 N ATOM 104 CA ALA A 9 3.185 -7.244 3.480 1.00 0.34 C ATOM 105 C ALA A 9 4.663 -6.928 3.237 1.00 0.30 C ATOM 106 O ALA A 9 5.333 -6.354 4.098 1.00 0.36 O ATOM 107 CB ALA A 9 3.034 -8.604 4.144 1.00 0.48 C ATOM 0 H ALA A 9 1.912 -8.070 2.035 1.00 0.32 H new ATOM 0 HA ALA A 9 2.789 -6.476 4.144 1.00 0.34 H new ATOM 0 HB1 ALA A 9 3.608 -8.622 5.070 1.00 0.48 H new ATOM 0 HB2 ALA A 9 1.982 -8.786 4.365 1.00 0.48 H new ATOM 0 HB3 ALA A 9 3.403 -9.380 3.473 1.00 0.48 H new ATOM 113 N GLY A 10 5.163 -7.306 2.062 1.00 0.27 N ATOM 114 CA GLY A 10 6.531 -6.985 1.690 1.00 0.28 C ATOM 115 C GLY A 10 6.634 -5.647 0.992 1.00 0.19 C ATOM 116 O GLY A 10 7.548 -5.421 0.197 1.00 0.24 O ATOM 0 H GLY A 10 4.643 -7.831 1.359 1.00 0.27 H new ATOM 0 HA2 GLY A 10 7.156 -6.976 2.583 1.00 0.28 H new ATOM 0 HA3 GLY A 10 6.921 -7.765 1.036 1.00 0.28 H new ATOM 120 N TYR A 11 5.682 -4.774 1.285 1.00 0.12 N ATOM 121 CA TYR A 11 5.662 -3.419 0.762 1.00 0.14 C ATOM 122 C TYR A 11 5.240 -2.446 1.864 1.00 0.20 C ATOM 123 O TYR A 11 4.066 -2.359 2.208 1.00 0.33 O ATOM 124 CB TYR A 11 4.704 -3.301 -0.428 1.00 0.21 C ATOM 125 CG TYR A 11 5.277 -3.762 -1.755 1.00 0.24 C ATOM 126 CD1 TYR A 11 6.010 -2.901 -2.564 1.00 0.27 C ATOM 127 CD2 TYR A 11 5.102 -5.073 -2.188 1.00 0.39 C ATOM 128 CE1 TYR A 11 6.551 -3.331 -3.761 1.00 0.34 C ATOM 129 CE2 TYR A 11 5.636 -5.509 -3.387 1.00 0.48 C ATOM 130 CZ TYR A 11 6.298 -4.583 -4.215 1.00 0.43 C ATOM 131 OH TYR A 11 6.903 -5.066 -5.363 1.00 0.53 O ATOM 0 H TYR A 11 4.896 -4.989 1.898 1.00 0.12 H new ATOM 0 HA TYR A 11 6.666 -3.170 0.418 1.00 0.14 H new ATOM 0 HB2 TYR A 11 3.808 -3.883 -0.214 1.00 0.21 H new ATOM 0 HB3 TYR A 11 4.393 -2.261 -0.524 1.00 0.21 H new ATOM 0 HD1 TYR A 11 6.159 -1.878 -2.252 1.00 0.27 H new ATOM 0 HD2 TYR A 11 4.539 -5.763 -1.577 1.00 0.39 H new ATOM 0 HE1 TYR A 11 7.178 -2.667 -4.337 1.00 0.34 H new ATOM 0 HE2 TYR A 11 5.546 -6.544 -3.683 1.00 0.48 H new ATOM 0 HH TYR A 11 6.601 -5.983 -5.531 1.00 0.53 H new ATOM 141 N MET A 12 6.200 -1.731 2.431 1.00 0.22 N ATOM 142 CA MET A 12 5.902 -0.743 3.469 1.00 0.32 C ATOM 143 C MET A 12 5.722 0.629 2.846 1.00 0.29 C ATOM 144 O MET A 12 6.694 1.250 2.423 1.00 0.31 O ATOM 145 CB MET A 12 7.019 -0.693 4.514 1.00 0.44 C ATOM 146 CG MET A 12 7.130 -1.957 5.353 1.00 0.53 C ATOM 147 SD MET A 12 8.391 -1.828 6.635 1.00 1.55 S ATOM 148 CE MET A 12 8.220 -3.423 7.435 1.00 2.14 C ATOM 0 H MET A 12 7.189 -1.812 2.195 1.00 0.22 H new ATOM 0 HA MET A 12 4.978 -1.040 3.965 1.00 0.32 H new ATOM 0 HB2 MET A 12 7.969 -0.518 4.009 1.00 0.44 H new ATOM 0 HB3 MET A 12 6.848 0.157 5.175 1.00 0.44 H new ATOM 0 HG2 MET A 12 6.166 -2.167 5.816 1.00 0.53 H new ATOM 0 HG3 MET A 12 7.362 -2.801 4.703 1.00 0.53 H new ATOM 0 HE1 MET A 12 8.936 -3.498 8.254 1.00 2.14 H new ATOM 0 HE2 MET A 12 7.208 -3.527 7.827 1.00 2.14 H new ATOM 0 HE3 MET A 12 8.412 -4.215 6.712 1.00 2.14 H new ATOM 158 N ARG A 13 4.479 1.094 2.777 1.00 0.32 N ATOM 159 CA ARG A 13 4.168 2.363 2.123 1.00 0.29 C ATOM 160 C ARG A 13 4.963 3.520 2.716 1.00 0.23 C ATOM 161 O ARG A 13 5.100 3.645 3.936 1.00 0.38 O ATOM 162 CB ARG A 13 2.676 2.697 2.225 1.00 0.38 C ATOM 163 CG ARG A 13 2.319 4.023 1.570 1.00 1.17 C ATOM 164 CD ARG A 13 0.864 4.404 1.783 1.00 0.93 C ATOM 165 NE ARG A 13 0.628 5.810 1.455 1.00 1.09 N ATOM 166 CZ ARG A 13 -0.165 6.229 0.472 1.00 1.44 C ATOM 167 NH1 ARG A 13 -0.811 5.354 -0.294 1.00 1.58 N ATOM 168 NH2 ARG A 13 -0.306 7.531 0.248 1.00 1.90 N ATOM 0 H ARG A 13 3.669 0.612 3.166 1.00 0.32 H new ATOM 0 HA ARG A 13 4.445 2.237 1.076 1.00 0.29 H new ATOM 0 HB2 ARG A 13 2.098 1.900 1.758 1.00 0.38 H new ATOM 0 HB3 ARG A 13 2.387 2.727 3.275 1.00 0.38 H new ATOM 0 HG2 ARG A 13 2.959 4.808 1.973 1.00 1.17 H new ATOM 0 HG3 ARG A 13 2.523 3.963 0.501 1.00 1.17 H new ATOM 0 HD2 ARG A 13 0.226 3.772 1.164 1.00 0.93 H new ATOM 0 HD3 ARG A 13 0.586 4.219 2.821 1.00 0.93 H new ATOM 0 HE ARG A 13 1.103 6.516 2.017 1.00 1.09 H new ATOM 0 HH11 ARG A 13 -0.700 4.353 -0.130 1.00 1.58 H new ATOM 0 HH12 ARG A 13 -1.417 5.684 -1.045 1.00 1.58 H new ATOM 0 HH21 ARG A 13 0.193 8.205 0.829 1.00 1.90 H new ATOM 0 HH22 ARG A 13 -0.913 7.856 -0.505 1.00 1.90 H new ATOM 182 N THR A 14 5.477 4.358 1.834 1.00 0.19 N ATOM 183 CA THR A 14 6.131 5.584 2.232 1.00 0.21 C ATOM 184 C THR A 14 5.136 6.738 2.167 1.00 0.19 C ATOM 185 O THR A 14 4.069 6.608 1.555 1.00 0.17 O ATOM 186 CB THR A 14 7.332 5.893 1.311 1.00 0.34 C ATOM 187 OG1 THR A 14 6.880 6.020 -0.047 1.00 0.40 O ATOM 188 CG2 THR A 14 8.381 4.793 1.398 1.00 0.42 C ATOM 0 H THR A 14 5.451 4.206 0.826 1.00 0.19 H new ATOM 0 HA THR A 14 6.496 5.463 3.252 1.00 0.21 H new ATOM 0 HB THR A 14 7.784 6.829 1.638 1.00 0.34 H new ATOM 0 HG1 THR A 14 6.839 5.133 -0.462 1.00 0.40 H new ATOM 0 HG21 THR A 14 9.216 5.034 0.740 1.00 0.42 H new ATOM 0 HG22 THR A 14 8.739 4.712 2.424 1.00 0.42 H new ATOM 0 HG23 THR A 14 7.940 3.845 1.092 1.00 0.42 H new ATOM 196 N PRO A 15 5.457 7.868 2.813 1.00 0.31 N ATOM 197 CA PRO A 15 4.653 9.093 2.733 1.00 0.40 C ATOM 198 C PRO A 15 4.431 9.562 1.292 1.00 0.39 C ATOM 199 O PRO A 15 3.503 10.320 1.014 1.00 0.52 O ATOM 200 CB PRO A 15 5.474 10.129 3.516 1.00 0.57 C ATOM 201 CG PRO A 15 6.810 9.507 3.753 1.00 0.67 C ATOM 202 CD PRO A 15 6.594 8.022 3.723 1.00 0.41 C ATOM 0 HA PRO A 15 3.652 8.937 3.135 1.00 0.40 H new ATOM 0 HB2 PRO A 15 5.571 11.056 2.952 1.00 0.57 H new ATOM 0 HB3 PRO A 15 4.988 10.379 4.459 1.00 0.57 H new ATOM 0 HG2 PRO A 15 7.522 9.812 2.986 1.00 0.67 H new ATOM 0 HG3 PRO A 15 7.220 9.821 4.713 1.00 0.67 H new ATOM 0 HD2 PRO A 15 7.475 7.494 3.359 1.00 0.41 H new ATOM 0 HD3 PRO A 15 6.373 7.627 4.715 1.00 0.41 H new ATOM 210 N ASP A 16 5.273 9.088 0.380 1.00 0.33 N ATOM 211 CA ASP A 16 5.151 9.433 -1.036 1.00 0.41 C ATOM 212 C ASP A 16 4.041 8.618 -1.685 1.00 0.35 C ATOM 213 O ASP A 16 3.527 8.975 -2.741 1.00 0.57 O ATOM 214 CB ASP A 16 6.473 9.174 -1.772 1.00 0.50 C ATOM 215 CG ASP A 16 7.574 10.140 -1.382 1.00 1.22 C ATOM 216 OD1 ASP A 16 8.177 9.957 -0.300 1.00 1.95 O ATOM 217 OD2 ASP A 16 7.832 11.098 -2.137 1.00 1.45 O ATOM 0 H ASP A 16 6.050 8.462 0.594 1.00 0.33 H new ATOM 0 HA ASP A 16 4.908 10.493 -1.106 1.00 0.41 H new ATOM 0 HB2 ASP A 16 6.802 8.156 -1.566 1.00 0.50 H new ATOM 0 HB3 ASP A 16 6.302 9.242 -2.846 1.00 0.50 H new ATOM 222 N GLY A 17 3.682 7.517 -1.043 1.00 0.21 N ATOM 223 CA GLY A 17 2.616 6.668 -1.536 1.00 0.27 C ATOM 224 C GLY A 17 3.129 5.372 -2.117 1.00 0.27 C ATOM 225 O GLY A 17 2.399 4.385 -2.191 1.00 0.51 O ATOM 0 H GLY A 17 4.116 7.193 -0.179 1.00 0.21 H new ATOM 0 HA2 GLY A 17 1.925 6.449 -0.722 1.00 0.27 H new ATOM 0 HA3 GLY A 17 2.051 7.205 -2.298 1.00 0.27 H new ATOM 229 N ARG A 18 4.392 5.369 -2.518 1.00 0.24 N ATOM 230 CA ARG A 18 5.020 4.166 -3.042 1.00 0.33 C ATOM 231 C ARG A 18 5.403 3.264 -1.875 1.00 0.33 C ATOM 232 O ARG A 18 5.798 3.750 -0.821 1.00 0.51 O ATOM 233 CB ARG A 18 6.258 4.533 -3.870 1.00 0.47 C ATOM 234 CG ARG A 18 6.970 3.336 -4.479 1.00 0.68 C ATOM 235 CD ARG A 18 8.180 3.756 -5.298 1.00 0.91 C ATOM 236 NE ARG A 18 9.151 4.509 -4.499 1.00 1.56 N ATOM 237 CZ ARG A 18 10.404 4.110 -4.265 1.00 2.33 C ATOM 238 NH1 ARG A 18 10.840 2.960 -4.765 1.00 2.70 N ATOM 239 NH2 ARG A 18 11.217 4.862 -3.525 1.00 3.05 N ATOM 0 H ARG A 18 5.002 6.186 -2.490 1.00 0.24 H new ATOM 0 HA ARG A 18 4.323 3.639 -3.694 1.00 0.33 H new ATOM 0 HB2 ARG A 18 5.960 5.211 -4.670 1.00 0.47 H new ATOM 0 HB3 ARG A 18 6.959 5.076 -3.236 1.00 0.47 H new ATOM 0 HG2 ARG A 18 7.285 2.658 -3.686 1.00 0.68 H new ATOM 0 HG3 ARG A 18 6.276 2.784 -5.113 1.00 0.68 H new ATOM 0 HD2 ARG A 18 8.661 2.871 -5.713 1.00 0.91 H new ATOM 0 HD3 ARG A 18 7.853 4.366 -6.140 1.00 0.91 H new ATOM 0 HE ARG A 18 8.850 5.396 -4.095 1.00 1.56 H new ATOM 0 HH11 ARG A 18 10.218 2.380 -5.328 1.00 2.70 H new ATOM 0 HH12 ARG A 18 11.797 2.656 -4.586 1.00 2.70 H new ATOM 0 HH21 ARG A 18 10.883 5.744 -3.136 1.00 3.05 H new ATOM 0 HH22 ARG A 18 12.174 4.556 -3.347 1.00 3.05 H new ATOM 253 N CYS A 19 5.282 1.960 -2.045 1.00 0.25 N ATOM 254 CA CYS A 19 5.540 1.053 -0.947 1.00 0.29 C ATOM 255 C CYS A 19 6.957 0.517 -1.057 1.00 0.25 C ATOM 256 O CYS A 19 7.480 0.362 -2.160 1.00 0.26 O ATOM 257 CB CYS A 19 4.516 -0.087 -0.939 1.00 0.39 C ATOM 258 SG CYS A 19 2.779 0.453 -0.729 1.00 0.60 S ATOM 0 H CYS A 19 5.011 1.512 -2.920 1.00 0.25 H new ATOM 0 HA CYS A 19 5.441 1.590 -0.004 1.00 0.29 H new ATOM 0 HB2 CYS A 19 4.600 -0.641 -1.874 1.00 0.39 H new ATOM 0 HB3 CYS A 19 4.768 -0.779 -0.135 1.00 0.39 H new ATOM 0 HG CYS A 19 1.997 -0.586 -0.739 1.00 0.60 H new ATOM 263 N LYS A 20 7.574 0.248 0.084 1.00 0.24 N ATOM 264 CA LYS A 20 8.941 -0.248 0.117 1.00 0.24 C ATOM 265 C LYS A 20 8.968 -1.719 -0.235 1.00 0.19 C ATOM 266 O LYS A 20 8.490 -2.555 0.531 1.00 0.16 O ATOM 267 CB LYS A 20 9.563 -0.039 1.509 1.00 0.29 C ATOM 268 CG LYS A 20 10.921 -0.710 1.681 1.00 0.35 C ATOM 269 CD LYS A 20 11.947 -0.125 0.730 1.00 0.47 C ATOM 270 CE LYS A 20 13.266 -0.882 0.775 1.00 0.60 C ATOM 271 NZ LYS A 20 13.895 -0.860 2.126 1.00 1.38 N ATOM 0 H LYS A 20 7.147 0.366 1.003 1.00 0.24 H new ATOM 0 HA LYS A 20 9.525 0.311 -0.615 1.00 0.24 H new ATOM 0 HB2 LYS A 20 9.670 1.030 1.692 1.00 0.29 H new ATOM 0 HB3 LYS A 20 8.879 -0.425 2.265 1.00 0.29 H new ATOM 0 HG2 LYS A 20 11.263 -0.587 2.709 1.00 0.35 H new ATOM 0 HG3 LYS A 20 10.825 -1.781 1.503 1.00 0.35 H new ATOM 0 HD2 LYS A 20 11.552 -0.145 -0.286 1.00 0.47 H new ATOM 0 HD3 LYS A 20 12.121 0.921 0.983 1.00 0.47 H new ATOM 0 HE2 LYS A 20 13.097 -1.916 0.474 1.00 0.60 H new ATOM 0 HE3 LYS A 20 13.955 -0.447 0.051 1.00 0.60 H new ATOM 0 HZ1 LYS A 20 14.829 -1.316 2.082 1.00 1.38 H new ATOM 0 HZ2 LYS A 20 14.005 0.125 2.442 1.00 1.38 H new ATOM 0 HZ3 LYS A 20 13.291 -1.374 2.799 1.00 1.38 H new ATOM 285 N PRO A 21 9.526 -2.048 -1.400 1.00 0.22 N ATOM 286 CA PRO A 21 9.587 -3.420 -1.880 1.00 0.26 C ATOM 287 C PRO A 21 10.664 -4.209 -1.140 1.00 0.33 C ATOM 288 O PRO A 21 11.850 -4.117 -1.451 1.00 0.59 O ATOM 289 CB PRO A 21 9.904 -3.232 -3.363 1.00 0.37 C ATOM 290 CG PRO A 21 10.732 -1.996 -3.410 1.00 0.41 C ATOM 291 CD PRO A 21 10.176 -1.104 -2.335 1.00 0.30 C ATOM 0 HA PRO A 21 8.675 -3.995 -1.717 1.00 0.26 H new ATOM 0 HB2 PRO A 21 10.445 -4.088 -3.765 1.00 0.37 H new ATOM 0 HB3 PRO A 21 8.994 -3.124 -3.953 1.00 0.37 H new ATOM 0 HG2 PRO A 21 11.783 -2.220 -3.230 1.00 0.41 H new ATOM 0 HG3 PRO A 21 10.671 -1.519 -4.388 1.00 0.41 H new ATOM 0 HD2 PRO A 21 10.962 -0.531 -1.844 1.00 0.30 H new ATOM 0 HD3 PRO A 21 9.463 -0.386 -2.739 1.00 0.30 H new ATOM 299 N THR A 22 10.239 -4.947 -0.122 1.00 0.36 N ATOM 300 CA THR A 22 11.159 -5.655 0.751 1.00 0.50 C ATOM 301 C THR A 22 10.801 -7.140 0.805 1.00 0.86 C ATOM 302 O THR A 22 11.182 -7.854 1.735 1.00 1.19 O ATOM 303 CB THR A 22 11.137 -5.038 2.169 1.00 0.91 C ATOM 304 OG1 THR A 22 12.103 -5.668 3.022 1.00 1.80 O ATOM 305 CG2 THR A 22 9.756 -5.147 2.794 1.00 0.56 C ATOM 0 H THR A 22 9.255 -5.069 0.118 1.00 0.36 H new ATOM 0 HA THR A 22 12.168 -5.558 0.349 1.00 0.50 H new ATOM 0 HB THR A 22 11.393 -3.984 2.066 1.00 0.91 H new ATOM 0 HG1 THR A 22 12.114 -6.632 2.848 1.00 1.80 H new ATOM 0 HG21 THR A 22 9.772 -4.705 3.790 1.00 0.56 H new ATOM 0 HG22 THR A 22 9.033 -4.618 2.173 1.00 0.56 H new ATOM 0 HG23 THR A 22 9.472 -6.197 2.867 1.00 0.56 H new