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 -146:sc= -0.132 (180deg=-0.706) USER MOD Single : A 14 THR OG1 : rot 158:sc= 1.25 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 180:sc= 0.00397 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 1.273 -5.200 0.005 1.00 0.55 N ATOM 88 CA VAL A 8 1.234 -6.304 0.959 1.00 0.45 C ATOM 89 C VAL A 8 2.201 -6.019 2.111 1.00 0.31 C ATOM 90 O VAL A 8 2.765 -4.932 2.186 1.00 0.30 O ATOM 91 CB VAL A 8 1.608 -7.641 0.274 1.00 0.65 C ATOM 92 CG1 VAL A 8 0.988 -8.828 1.007 1.00 0.82 C ATOM 93 CG2 VAL A 8 1.179 -7.635 -1.189 1.00 0.76 C ATOM 0 HA VAL A 8 0.219 -6.393 1.346 1.00 0.45 H new ATOM 0 HB VAL A 8 2.692 -7.746 0.317 1.00 0.65 H new ATOM 0 HG11 VAL A 8 1.268 -9.753 0.503 1.00 0.82 H new ATOM 0 HG12 VAL A 8 1.350 -8.850 2.035 1.00 0.82 H new ATOM 0 HG13 VAL A 8 -0.097 -8.729 1.007 1.00 0.82 H new ATOM 0 HG21 VAL A 8 1.451 -8.584 -1.652 1.00 0.76 H new ATOM 0 HG22 VAL A 8 0.099 -7.497 -1.251 1.00 0.76 H new ATOM 0 HG23 VAL A 8 1.679 -6.820 -1.712 1.00 0.76 H new ATOM 103 N ALA A 9 2.401 -6.999 2.993 1.00 0.32 N ATOM 104 CA ALA A 9 3.318 -6.857 4.125 1.00 0.34 C ATOM 105 C ALA A 9 4.764 -6.684 3.656 1.00 0.30 C ATOM 106 O ALA A 9 5.626 -6.230 4.410 1.00 0.36 O ATOM 107 CB ALA A 9 3.202 -8.062 5.052 1.00 0.48 C ATOM 0 H ALA A 9 1.937 -7.906 2.944 1.00 0.32 H new ATOM 0 HA ALA A 9 3.036 -5.958 4.673 1.00 0.34 H new ATOM 0 HB1 ALA A 9 3.889 -7.944 5.890 1.00 0.48 H new ATOM 0 HB2 ALA A 9 2.181 -8.135 5.427 1.00 0.48 H new ATOM 0 HB3 ALA A 9 3.452 -8.969 4.502 1.00 0.48 H new ATOM 113 N GLY A 10 5.027 -7.070 2.410 1.00 0.27 N ATOM 114 CA GLY A 10 6.334 -6.854 1.817 1.00 0.28 C ATOM 115 C GLY A 10 6.393 -5.554 1.041 1.00 0.19 C ATOM 116 O GLY A 10 7.250 -5.369 0.173 1.00 0.24 O ATOM 0 H GLY A 10 4.353 -7.531 1.798 1.00 0.27 H new ATOM 0 HA2 GLY A 10 7.091 -6.844 2.601 1.00 0.28 H new ATOM 0 HA3 GLY A 10 6.573 -7.685 1.153 1.00 0.28 H new ATOM 120 N TYR A 11 5.455 -4.664 1.336 1.00 0.12 N ATOM 121 CA TYR A 11 5.403 -3.348 0.723 1.00 0.14 C ATOM 122 C TYR A 11 5.100 -2.285 1.769 1.00 0.20 C ATOM 123 O TYR A 11 3.944 -1.984 2.051 1.00 0.33 O ATOM 124 CB TYR A 11 4.356 -3.305 -0.388 1.00 0.21 C ATOM 125 CG TYR A 11 4.867 -3.778 -1.727 1.00 0.24 C ATOM 126 CD1 TYR A 11 5.624 -2.935 -2.522 1.00 0.27 C ATOM 127 CD2 TYR A 11 4.597 -5.058 -2.200 1.00 0.39 C ATOM 128 CE1 TYR A 11 6.106 -3.343 -3.744 1.00 0.34 C ATOM 129 CE2 TYR A 11 5.077 -5.475 -3.428 1.00 0.48 C ATOM 130 CZ TYR A 11 5.827 -4.614 -4.194 1.00 0.43 C ATOM 131 OH TYR A 11 6.306 -5.026 -5.414 1.00 0.53 O ATOM 0 H TYR A 11 4.708 -4.837 2.009 1.00 0.12 H new ATOM 0 HA TYR A 11 6.379 -3.142 0.284 1.00 0.14 H new ATOM 0 HB2 TYR A 11 3.505 -3.921 -0.096 1.00 0.21 H new ATOM 0 HB3 TYR A 11 3.990 -2.283 -0.490 1.00 0.21 H new ATOM 0 HD1 TYR A 11 5.841 -1.935 -2.175 1.00 0.27 H new ATOM 0 HD2 TYR A 11 4.005 -5.734 -1.601 1.00 0.39 H new ATOM 0 HE1 TYR A 11 6.699 -2.671 -4.346 1.00 0.34 H new ATOM 0 HE2 TYR A 11 4.864 -6.472 -3.784 1.00 0.48 H new ATOM 0 HH TYR A 11 6.021 -5.948 -5.583 1.00 0.53 H new ATOM 141 N MET A 12 6.149 -1.724 2.346 1.00 0.22 N ATOM 142 CA MET A 12 6.002 -0.721 3.396 1.00 0.32 C ATOM 143 C MET A 12 5.777 0.657 2.783 1.00 0.29 C ATOM 144 O MET A 12 6.726 1.325 2.379 1.00 0.31 O ATOM 145 CB MET A 12 7.245 -0.702 4.289 1.00 0.44 C ATOM 146 CG MET A 12 7.572 -2.046 4.927 1.00 0.53 C ATOM 147 SD MET A 12 6.264 -2.654 6.010 1.00 1.55 S ATOM 148 CE MET A 12 6.151 -1.318 7.196 1.00 2.14 C ATOM 0 H MET A 12 7.116 -1.944 2.107 1.00 0.22 H new ATOM 0 HA MET A 12 5.136 -0.980 4.005 1.00 0.32 H new ATOM 0 HB2 MET A 12 8.100 -0.375 3.697 1.00 0.44 H new ATOM 0 HB3 MET A 12 7.102 0.037 5.077 1.00 0.44 H new ATOM 0 HG2 MET A 12 7.755 -2.779 4.141 1.00 0.53 H new ATOM 0 HG3 MET A 12 8.495 -1.955 5.499 1.00 0.53 H new ATOM 0 HE1 MET A 12 5.902 -1.723 8.177 1.00 2.14 H new ATOM 0 HE2 MET A 12 7.107 -0.797 7.250 1.00 2.14 H new ATOM 0 HE3 MET A 12 5.375 -0.619 6.884 1.00 2.14 H new ATOM 158 N ARG A 13 4.517 1.057 2.685 1.00 0.32 N ATOM 159 CA ARG A 13 4.157 2.347 2.100 1.00 0.29 C ATOM 160 C ARG A 13 4.814 3.504 2.838 1.00 0.23 C ATOM 161 O ARG A 13 4.839 3.546 4.068 1.00 0.38 O ATOM 162 CB ARG A 13 2.639 2.532 2.113 1.00 0.38 C ATOM 163 CG ARG A 13 2.188 3.934 1.732 1.00 1.17 C ATOM 164 CD ARG A 13 0.674 4.018 1.651 1.00 0.93 C ATOM 165 NE ARG A 13 0.190 5.397 1.719 1.00 1.09 N ATOM 166 CZ ARG A 13 -0.847 5.845 1.015 1.00 1.44 C ATOM 167 NH1 ARG A 13 -1.359 5.101 0.040 1.00 1.58 N ATOM 168 NH2 ARG A 13 -1.343 7.051 1.245 1.00 1.90 N ATOM 0 H ARG A 13 3.721 0.505 3.004 1.00 0.32 H new ATOM 0 HA ARG A 13 4.519 2.348 1.072 1.00 0.29 H new ATOM 0 HB2 ARG A 13 2.189 1.816 1.425 1.00 0.38 H new ATOM 0 HB3 ARG A 13 2.262 2.297 3.108 1.00 0.38 H new ATOM 0 HG2 ARG A 13 2.556 4.650 2.467 1.00 1.17 H new ATOM 0 HG3 ARG A 13 2.623 4.211 0.771 1.00 1.17 H new ATOM 0 HD2 ARG A 13 0.336 3.562 0.720 1.00 0.93 H new ATOM 0 HD3 ARG A 13 0.236 3.441 2.466 1.00 0.93 H new ATOM 0 HE ARG A 13 0.672 6.049 2.338 1.00 1.09 H new ATOM 0 HH11 ARG A 13 -0.957 4.187 -0.169 1.00 1.58 H new ATOM 0 HH12 ARG A 13 -2.154 5.444 -0.500 1.00 1.58 H new ATOM 0 HH21 ARG A 13 -0.930 7.643 1.966 1.00 1.90 H new ATOM 0 HH22 ARG A 13 -2.138 7.388 0.702 1.00 1.90 H new ATOM 182 N THR A 14 5.356 4.432 2.072 1.00 0.19 N ATOM 183 CA THR A 14 5.904 5.650 2.624 1.00 0.21 C ATOM 184 C THR A 14 4.921 6.800 2.400 1.00 0.19 C ATOM 185 O THR A 14 3.953 6.646 1.654 1.00 0.17 O ATOM 186 CB THR A 14 7.257 5.983 1.964 1.00 0.34 C ATOM 187 OG1 THR A 14 7.073 6.248 0.568 1.00 0.40 O ATOM 188 CG2 THR A 14 8.235 4.830 2.135 1.00 0.42 C ATOM 0 H THR A 14 5.427 4.361 1.057 1.00 0.19 H new ATOM 0 HA THR A 14 6.065 5.510 3.693 1.00 0.21 H new ATOM 0 HB THR A 14 7.665 6.869 2.451 1.00 0.34 H new ATOM 0 HG1 THR A 14 7.825 6.780 0.234 1.00 0.40 H new ATOM 0 HG21 THR A 14 9.184 5.084 1.662 1.00 0.42 H new ATOM 0 HG22 THR A 14 8.397 4.645 3.197 1.00 0.42 H new ATOM 0 HG23 THR A 14 7.826 3.934 1.668 1.00 0.42 H new ATOM 196 N PRO A 15 5.136 7.953 3.056 1.00 0.31 N ATOM 197 CA PRO A 15 4.373 9.186 2.795 1.00 0.40 C ATOM 198 C PRO A 15 4.369 9.609 1.319 1.00 0.39 C ATOM 199 O PRO A 15 3.624 10.509 0.928 1.00 0.52 O ATOM 200 CB PRO A 15 5.106 10.231 3.641 1.00 0.57 C ATOM 201 CG PRO A 15 5.718 9.449 4.752 1.00 0.67 C ATOM 202 CD PRO A 15 6.088 8.118 4.162 1.00 0.41 C ATOM 0 HA PRO A 15 3.319 9.058 3.041 1.00 0.40 H new ATOM 0 HB2 PRO A 15 5.865 10.753 3.058 1.00 0.57 H new ATOM 0 HB3 PRO A 15 4.419 10.988 4.020 1.00 0.57 H new ATOM 0 HG2 PRO A 15 6.596 9.957 5.150 1.00 0.67 H new ATOM 0 HG3 PRO A 15 5.017 9.329 5.578 1.00 0.67 H new ATOM 0 HD2 PRO A 15 7.119 8.109 3.808 1.00 0.41 H new ATOM 0 HD3 PRO A 15 5.995 7.315 4.894 1.00 0.41 H new ATOM 210 N ASP A 16 5.199 8.960 0.506 1.00 0.33 N ATOM 211 CA ASP A 16 5.232 9.233 -0.931 1.00 0.41 C ATOM 212 C ASP A 16 4.079 8.519 -1.621 1.00 0.35 C ATOM 213 O ASP A 16 3.632 8.914 -2.696 1.00 0.57 O ATOM 214 CB ASP A 16 6.550 8.754 -1.556 1.00 0.50 C ATOM 215 CG ASP A 16 7.779 9.215 -0.798 1.00 1.22 C ATOM 216 OD1 ASP A 16 8.123 10.412 -0.892 1.00 1.45 O ATOM 217 OD2 ASP A 16 8.394 8.387 -0.101 1.00 1.95 O ATOM 0 H ASP A 16 5.856 8.244 0.815 1.00 0.33 H new ATOM 0 HA ASP A 16 5.145 10.311 -1.066 1.00 0.41 H new ATOM 0 HB2 ASP A 16 6.547 7.665 -1.601 1.00 0.50 H new ATOM 0 HB3 ASP A 16 6.609 9.115 -2.583 1.00 0.50 H new ATOM 222 N GLY A 17 3.606 7.456 -0.987 1.00 0.21 N ATOM 223 CA GLY A 17 2.596 6.612 -1.581 1.00 0.27 C ATOM 224 C GLY A 17 3.224 5.421 -2.261 1.00 0.27 C ATOM 225 O GLY A 17 2.554 4.440 -2.580 1.00 0.51 O ATOM 0 H GLY A 17 3.911 7.162 -0.059 1.00 0.21 H new ATOM 0 HA2 GLY A 17 1.901 6.273 -0.813 1.00 0.27 H new ATOM 0 HA3 GLY A 17 2.016 7.185 -2.304 1.00 0.27 H new ATOM 229 N ARG A 18 4.528 5.518 -2.477 1.00 0.24 N ATOM 230 CA ARG A 18 5.313 4.414 -2.989 1.00 0.33 C ATOM 231 C ARG A 18 5.599 3.458 -1.843 1.00 0.33 C ATOM 232 O ARG A 18 5.912 3.885 -0.733 1.00 0.51 O ATOM 233 CB ARG A 18 6.607 4.972 -3.609 1.00 0.47 C ATOM 234 CG ARG A 18 7.621 3.933 -4.064 1.00 0.68 C ATOM 235 CD ARG A 18 8.553 3.522 -2.931 1.00 0.91 C ATOM 236 NE ARG A 18 9.098 4.679 -2.213 1.00 1.56 N ATOM 237 CZ ARG A 18 10.046 4.596 -1.277 1.00 2.33 C ATOM 238 NH1 ARG A 18 10.618 3.426 -1.007 1.00 2.70 N ATOM 239 NH2 ARG A 18 10.435 5.690 -0.628 1.00 3.05 N ATOM 0 H ARG A 18 5.067 6.366 -2.301 1.00 0.24 H new ATOM 0 HA ARG A 18 4.777 3.868 -3.765 1.00 0.33 H new ATOM 0 HB2 ARG A 18 6.340 5.592 -4.465 1.00 0.47 H new ATOM 0 HB3 ARG A 18 7.086 5.625 -2.879 1.00 0.47 H new ATOM 0 HG2 ARG A 18 7.098 3.055 -4.442 1.00 0.68 H new ATOM 0 HG3 ARG A 18 8.208 4.334 -4.890 1.00 0.68 H new ATOM 0 HD2 ARG A 18 8.012 2.885 -2.231 1.00 0.91 H new ATOM 0 HD3 ARG A 18 9.373 2.928 -3.335 1.00 0.91 H new ATOM 0 HE ARG A 18 8.731 5.602 -2.443 1.00 1.56 H new ATOM 0 HH11 ARG A 18 10.333 2.589 -1.516 1.00 2.70 H new ATOM 0 HH12 ARG A 18 11.342 3.365 -0.291 1.00 2.70 H new ATOM 0 HH21 ARG A 18 10.009 6.591 -0.846 1.00 3.05 H new ATOM 0 HH22 ARG A 18 11.159 5.628 0.088 1.00 3.05 H new ATOM 253 N CYS A 19 5.477 2.170 -2.091 1.00 0.25 N ATOM 254 CA CYS A 19 5.678 1.200 -1.041 1.00 0.29 C ATOM 255 C CYS A 19 7.073 0.613 -1.146 1.00 0.25 C ATOM 256 O CYS A 19 7.557 0.350 -2.242 1.00 0.26 O ATOM 257 CB CYS A 19 4.612 0.103 -1.112 1.00 0.39 C ATOM 258 SG CYS A 19 2.913 0.702 -0.797 1.00 0.60 S ATOM 0 H CYS A 19 5.242 1.776 -3.002 1.00 0.25 H new ATOM 0 HA CYS A 19 5.582 1.695 -0.074 1.00 0.29 H new ATOM 0 HB2 CYS A 19 4.647 -0.361 -2.098 1.00 0.39 H new ATOM 0 HB3 CYS A 19 4.854 -0.673 -0.386 1.00 0.39 H new ATOM 0 HG CYS A 19 2.080 -0.293 -0.880 1.00 0.60 H new ATOM 263 N LYS A 20 7.714 0.430 -0.006 1.00 0.24 N ATOM 264 CA LYS A 20 9.040 -0.153 0.048 1.00 0.24 C ATOM 265 C LYS A 20 8.927 -1.656 -0.117 1.00 0.19 C ATOM 266 O LYS A 20 8.408 -2.348 0.761 1.00 0.16 O ATOM 267 CB LYS A 20 9.723 0.191 1.382 1.00 0.29 C ATOM 268 CG LYS A 20 10.959 -0.647 1.684 1.00 0.35 C ATOM 269 CD LYS A 20 12.030 -0.487 0.616 1.00 0.47 C ATOM 270 CE LYS A 20 13.190 -1.435 0.851 1.00 0.60 C ATOM 271 NZ LYS A 20 14.222 -1.334 -0.213 1.00 1.38 N ATOM 0 H LYS A 20 7.331 0.681 0.905 1.00 0.24 H new ATOM 0 HA LYS A 20 9.649 0.255 -0.758 1.00 0.24 H new ATOM 0 HB2 LYS A 20 10.005 1.244 1.372 1.00 0.29 H new ATOM 0 HB3 LYS A 20 9.003 0.061 2.190 1.00 0.29 H new ATOM 0 HG2 LYS A 20 11.366 -0.357 2.652 1.00 0.35 H new ATOM 0 HG3 LYS A 20 10.676 -1.697 1.759 1.00 0.35 H new ATOM 0 HD2 LYS A 20 11.597 -0.675 -0.367 1.00 0.47 H new ATOM 0 HD3 LYS A 20 12.393 0.541 0.613 1.00 0.47 H new ATOM 0 HE2 LYS A 20 13.645 -1.217 1.817 1.00 0.60 H new ATOM 0 HE3 LYS A 20 12.817 -2.458 0.897 1.00 0.60 H new ATOM 0 HZ1 LYS A 20 14.995 -2.000 -0.011 1.00 1.38 H new ATOM 0 HZ2 LYS A 20 13.796 -1.567 -1.133 1.00 1.38 H new ATOM 0 HZ3 LYS A 20 14.598 -0.365 -0.241 1.00 1.38 H new ATOM 285 N PRO A 21 9.391 -2.165 -1.255 1.00 0.22 N ATOM 286 CA PRO A 21 9.304 -3.576 -1.571 1.00 0.26 C ATOM 287 C PRO A 21 10.428 -4.363 -0.905 1.00 0.33 C ATOM 288 O PRO A 21 11.554 -3.875 -0.784 1.00 0.59 O ATOM 289 CB PRO A 21 9.435 -3.574 -3.092 1.00 0.37 C ATOM 290 CG PRO A 21 10.361 -2.445 -3.379 1.00 0.41 C ATOM 291 CD PRO A 21 10.070 -1.404 -2.330 1.00 0.30 C ATOM 0 HA PRO A 21 8.389 -4.052 -1.217 1.00 0.26 H new ATOM 0 HB2 PRO A 21 9.835 -4.520 -3.458 1.00 0.37 H new ATOM 0 HB3 PRO A 21 8.468 -3.428 -3.574 1.00 0.37 H new ATOM 0 HG2 PRO A 21 11.401 -2.769 -3.331 1.00 0.41 H new ATOM 0 HG3 PRO A 21 10.196 -2.048 -4.381 1.00 0.41 H new ATOM 0 HD2 PRO A 21 10.984 -0.933 -1.970 1.00 0.30 H new ATOM 0 HD3 PRO A 21 9.434 -0.609 -2.721 1.00 0.30 H new ATOM 299 N THR A 22 10.122 -5.571 -0.471 1.00 0.36 N ATOM 300 CA THR A 22 11.083 -6.394 0.239 1.00 0.50 C ATOM 301 C THR A 22 11.917 -7.224 -0.730 1.00 0.86 C ATOM 302 O THR A 22 12.120 -8.423 -0.534 1.00 1.19 O ATOM 303 CB THR A 22 10.365 -7.319 1.234 1.00 0.91 C ATOM 304 OG1 THR A 22 9.338 -8.054 0.556 1.00 1.80 O ATOM 305 CG2 THR A 22 9.749 -6.517 2.369 1.00 0.56 C ATOM 0 H THR A 22 9.209 -6.007 -0.599 1.00 0.36 H new ATOM 0 HA THR A 22 11.751 -5.730 0.787 1.00 0.50 H new ATOM 0 HB THR A 22 11.097 -8.009 1.652 1.00 0.91 H new ATOM 0 HG1 THR A 22 8.883 -8.644 1.193 1.00 1.80 H new ATOM 0 HG21 THR A 22 9.246 -7.193 3.061 1.00 0.56 H new ATOM 0 HG22 THR A 22 10.532 -5.974 2.897 1.00 0.56 H new ATOM 0 HG23 THR A 22 9.026 -5.809 1.964 1.00 0.56 H new