USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=6 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 153:sc= 0 (180deg=-1.16) USER MOD Single : A 14 THR OG1 : rot 143:sc= 1.24 USER MOD Single : A 19 CYS SG : rot 180:sc= -0.253 USER MOD Single : A 20 LYS NZ :NH3+ -163:sc= -0.0335 (180deg=-0.307) USER MOD Single : A 22 THR OG1 : rot -38:sc= 0.192 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 1.364 -5.541 -0.124 1.00 0.55 N ATOM 88 CA VAL A 8 1.474 -6.721 0.725 1.00 0.45 C ATOM 89 C VAL A 8 2.325 -6.414 1.960 1.00 0.31 C ATOM 90 O VAL A 8 2.781 -5.283 2.146 1.00 0.30 O ATOM 91 CB VAL A 8 2.098 -7.899 -0.069 1.00 0.65 C ATOM 92 CG1 VAL A 8 1.738 -9.245 0.554 1.00 0.82 C ATOM 93 CG2 VAL A 8 1.665 -7.847 -1.527 1.00 0.76 C ATOM 0 HA VAL A 8 0.473 -7.005 1.051 1.00 0.45 H new ATOM 0 HB VAL A 8 3.182 -7.795 -0.024 1.00 0.65 H new ATOM 0 HG11 VAL A 8 2.191 -10.048 -0.027 1.00 0.82 H new ATOM 0 HG12 VAL A 8 2.110 -9.283 1.578 1.00 0.82 H new ATOM 0 HG13 VAL A 8 0.655 -9.366 0.557 1.00 0.82 H new ATOM 0 HG21 VAL A 8 2.112 -8.680 -2.069 1.00 0.76 H new ATOM 0 HG22 VAL A 8 0.579 -7.916 -1.587 1.00 0.76 H new ATOM 0 HG23 VAL A 8 1.994 -6.907 -1.971 1.00 0.76 H new ATOM 103 N ALA A 9 2.517 -7.422 2.805 1.00 0.32 N ATOM 104 CA ALA A 9 3.342 -7.300 4.003 1.00 0.34 C ATOM 105 C ALA A 9 4.752 -6.829 3.664 1.00 0.30 C ATOM 106 O ALA A 9 5.361 -6.092 4.435 1.00 0.36 O ATOM 107 CB ALA A 9 3.392 -8.632 4.743 1.00 0.48 C ATOM 0 H ALA A 9 2.105 -8.347 2.679 1.00 0.32 H new ATOM 0 HA ALA A 9 2.887 -6.549 4.649 1.00 0.34 H new ATOM 0 HB1 ALA A 9 4.010 -8.530 5.635 1.00 0.48 H new ATOM 0 HB2 ALA A 9 2.383 -8.926 5.032 1.00 0.48 H new ATOM 0 HB3 ALA A 9 3.819 -9.394 4.091 1.00 0.48 H new ATOM 113 N GLY A 10 5.256 -7.240 2.502 1.00 0.27 N ATOM 114 CA GLY A 10 6.587 -6.838 2.077 1.00 0.28 C ATOM 115 C GLY A 10 6.568 -5.549 1.279 1.00 0.19 C ATOM 116 O GLY A 10 7.481 -5.275 0.495 1.00 0.24 O ATOM 0 H GLY A 10 4.764 -7.846 1.845 1.00 0.27 H new ATOM 0 HA2 GLY A 10 7.224 -6.712 2.953 1.00 0.28 H new ATOM 0 HA3 GLY A 10 7.029 -7.631 1.473 1.00 0.28 H new ATOM 120 N TYR A 11 5.520 -4.762 1.470 1.00 0.12 N ATOM 121 CA TYR A 11 5.395 -3.461 0.828 1.00 0.14 C ATOM 122 C TYR A 11 4.956 -2.411 1.838 1.00 0.20 C ATOM 123 O TYR A 11 3.770 -2.288 2.146 1.00 0.33 O ATOM 124 CB TYR A 11 4.397 -3.515 -0.332 1.00 0.21 C ATOM 125 CG TYR A 11 4.974 -4.049 -1.622 1.00 0.24 C ATOM 126 CD1 TYR A 11 5.553 -3.189 -2.542 1.00 0.27 C ATOM 127 CD2 TYR A 11 4.929 -5.404 -1.923 1.00 0.39 C ATOM 128 CE1 TYR A 11 6.074 -3.660 -3.727 1.00 0.34 C ATOM 129 CE2 TYR A 11 5.452 -5.888 -3.109 1.00 0.48 C ATOM 130 CZ TYR A 11 6.022 -5.011 -4.012 1.00 0.43 C ATOM 131 OH TYR A 11 6.534 -5.484 -5.200 1.00 0.53 O ATOM 0 H TYR A 11 4.734 -5.006 2.073 1.00 0.12 H new ATOM 0 HA TYR A 11 6.373 -3.188 0.431 1.00 0.14 H new ATOM 0 HB2 TYR A 11 3.551 -4.138 -0.040 1.00 0.21 H new ATOM 0 HB3 TYR A 11 4.008 -2.512 -0.509 1.00 0.21 H new ATOM 0 HD1 TYR A 11 5.596 -2.132 -2.326 1.00 0.27 H new ATOM 0 HD2 TYR A 11 4.479 -6.090 -1.221 1.00 0.39 H new ATOM 0 HE1 TYR A 11 6.522 -2.975 -4.432 1.00 0.34 H new ATOM 0 HE2 TYR A 11 5.415 -6.945 -3.328 1.00 0.48 H new ATOM 0 HH TYR A 11 6.418 -6.456 -5.242 1.00 0.53 H new ATOM 141 N MET A 12 5.917 -1.676 2.374 1.00 0.22 N ATOM 142 CA MET A 12 5.624 -0.641 3.357 1.00 0.32 C ATOM 143 C MET A 12 5.456 0.706 2.670 1.00 0.29 C ATOM 144 O MET A 12 6.429 1.288 2.199 1.00 0.31 O ATOM 145 CB MET A 12 6.738 -0.546 4.412 1.00 0.44 C ATOM 146 CG MET A 12 6.999 -1.844 5.167 1.00 0.53 C ATOM 147 SD MET A 12 7.811 -3.101 4.160 1.00 1.55 S ATOM 148 CE MET A 12 7.967 -4.436 5.345 1.00 2.14 C ATOM 0 H MET A 12 6.906 -1.775 2.146 1.00 0.22 H new ATOM 0 HA MET A 12 4.695 -0.911 3.858 1.00 0.32 H new ATOM 0 HB2 MET A 12 7.660 -0.232 3.923 1.00 0.44 H new ATOM 0 HB3 MET A 12 6.477 0.232 5.130 1.00 0.44 H new ATOM 0 HG2 MET A 12 7.617 -1.631 6.039 1.00 0.53 H new ATOM 0 HG3 MET A 12 6.052 -2.239 5.536 1.00 0.53 H new ATOM 0 HE1 MET A 12 7.987 -5.390 4.818 1.00 2.14 H new ATOM 0 HE2 MET A 12 8.891 -4.315 5.910 1.00 2.14 H new ATOM 0 HE3 MET A 12 7.118 -4.417 6.029 1.00 2.14 H new ATOM 158 N ARG A 13 4.224 1.187 2.581 1.00 0.32 N ATOM 159 CA ARG A 13 3.964 2.472 1.944 1.00 0.29 C ATOM 160 C ARG A 13 4.677 3.601 2.677 1.00 0.23 C ATOM 161 O ARG A 13 4.541 3.743 3.893 1.00 0.38 O ATOM 162 CB ARG A 13 2.476 2.778 1.905 1.00 0.38 C ATOM 163 CG ARG A 13 2.145 4.062 1.169 1.00 1.17 C ATOM 164 CD ARG A 13 0.774 4.572 1.556 1.00 0.93 C ATOM 165 NE ARG A 13 0.658 4.774 3.000 1.00 1.09 N ATOM 166 CZ ARG A 13 -0.289 5.510 3.580 1.00 1.44 C ATOM 167 NH1 ARG A 13 -1.187 6.158 2.843 1.00 1.58 N ATOM 168 NH2 ARG A 13 -0.332 5.597 4.902 1.00 1.90 N ATOM 0 H ARG A 13 3.395 0.712 2.938 1.00 0.32 H new ATOM 0 HA ARG A 13 4.344 2.402 0.925 1.00 0.29 H new ATOM 0 HB2 ARG A 13 1.954 1.949 1.427 1.00 0.38 H new ATOM 0 HB3 ARG A 13 2.099 2.845 2.926 1.00 0.38 H new ATOM 0 HG2 ARG A 13 2.896 4.819 1.396 1.00 1.17 H new ATOM 0 HG3 ARG A 13 2.182 3.889 0.094 1.00 1.17 H new ATOM 0 HD2 ARG A 13 0.577 5.512 1.040 1.00 0.93 H new ATOM 0 HD3 ARG A 13 0.015 3.862 1.226 1.00 0.93 H new ATOM 0 HE ARG A 13 1.347 4.322 3.602 1.00 1.09 H new ATOM 0 HH11 ARG A 13 -1.154 6.094 1.826 1.00 1.58 H new ATOM 0 HH12 ARG A 13 -1.909 6.719 3.295 1.00 1.58 H new ATOM 0 HH21 ARG A 13 0.357 5.102 5.468 1.00 1.90 H new ATOM 0 HH22 ARG A 13 -1.054 6.159 5.353 1.00 1.90 H new ATOM 182 N THR A 14 5.419 4.400 1.934 1.00 0.19 N ATOM 183 CA THR A 14 6.095 5.549 2.497 1.00 0.21 C ATOM 184 C THR A 14 5.213 6.789 2.357 1.00 0.19 C ATOM 185 O THR A 14 4.197 6.750 1.660 1.00 0.17 O ATOM 186 CB THR A 14 7.442 5.792 1.785 1.00 0.34 C ATOM 187 OG1 THR A 14 7.212 6.163 0.421 1.00 0.40 O ATOM 188 CG2 THR A 14 8.309 4.544 1.825 1.00 0.42 C ATOM 0 H THR A 14 5.568 4.272 0.933 1.00 0.19 H new ATOM 0 HA THR A 14 6.287 5.353 3.552 1.00 0.21 H new ATOM 0 HB THR A 14 7.961 6.597 2.305 1.00 0.34 H new ATOM 0 HG1 THR A 14 7.865 6.843 0.152 1.00 0.40 H new ATOM 0 HG21 THR A 14 9.253 4.740 1.317 1.00 0.42 H new ATOM 0 HG22 THR A 14 8.505 4.270 2.862 1.00 0.42 H new ATOM 0 HG23 THR A 14 7.791 3.725 1.325 1.00 0.42 H new ATOM 196 N PRO A 15 5.567 7.896 3.037 1.00 0.31 N ATOM 197 CA PRO A 15 4.891 9.196 2.874 1.00 0.40 C ATOM 198 C PRO A 15 4.865 9.691 1.422 1.00 0.39 C ATOM 199 O PRO A 15 4.197 10.673 1.104 1.00 0.52 O ATOM 200 CB PRO A 15 5.729 10.135 3.744 1.00 0.57 C ATOM 201 CG PRO A 15 6.346 9.247 4.768 1.00 0.67 C ATOM 202 CD PRO A 15 6.613 7.945 4.070 1.00 0.41 C ATOM 0 HA PRO A 15 3.840 9.138 3.158 1.00 0.40 H new ATOM 0 HB2 PRO A 15 6.489 10.649 3.155 1.00 0.57 H new ATOM 0 HB3 PRO A 15 5.111 10.904 4.207 1.00 0.57 H new ATOM 0 HG2 PRO A 15 7.268 9.679 5.156 1.00 0.67 H new ATOM 0 HG3 PRO A 15 5.678 9.106 5.617 1.00 0.67 H new ATOM 0 HD2 PRO A 15 7.611 7.920 3.633 1.00 0.41 H new ATOM 0 HD3 PRO A 15 6.543 7.100 4.754 1.00 0.41 H new ATOM 210 N ASP A 16 5.584 8.998 0.546 1.00 0.33 N ATOM 211 CA ASP A 16 5.576 9.312 -0.879 1.00 0.41 C ATOM 212 C ASP A 16 4.313 8.752 -1.511 1.00 0.35 C ATOM 213 O ASP A 16 3.773 9.311 -2.463 1.00 0.57 O ATOM 214 CB ASP A 16 6.784 8.689 -1.592 1.00 0.50 C ATOM 215 CG ASP A 16 8.117 9.045 -0.966 1.00 1.22 C ATOM 216 OD1 ASP A 16 8.431 8.504 0.113 1.00 1.95 O ATOM 217 OD2 ASP A 16 8.866 9.839 -1.571 1.00 1.45 O ATOM 0 H ASP A 16 6.182 8.212 0.799 1.00 0.33 H new ATOM 0 HA ASP A 16 5.618 10.396 -0.984 1.00 0.41 H new ATOM 0 HB2 ASP A 16 6.673 7.605 -1.594 1.00 0.50 H new ATOM 0 HB3 ASP A 16 6.785 9.011 -2.633 1.00 0.50 H new ATOM 222 N GLY A 17 3.844 7.645 -0.953 1.00 0.21 N ATOM 223 CA GLY A 17 2.708 6.939 -1.503 1.00 0.27 C ATOM 224 C GLY A 17 3.144 5.672 -2.200 1.00 0.27 C ATOM 225 O GLY A 17 2.336 4.783 -2.469 1.00 0.51 O ATOM 0 H GLY A 17 4.239 7.219 -0.115 1.00 0.21 H new ATOM 0 HA2 GLY A 17 2.005 6.696 -0.706 1.00 0.27 H new ATOM 0 HA3 GLY A 17 2.181 7.583 -2.207 1.00 0.27 H new ATOM 229 N ARG A 18 4.435 5.601 -2.498 1.00 0.24 N ATOM 230 CA ARG A 18 5.035 4.402 -3.051 1.00 0.33 C ATOM 231 C ARG A 18 5.298 3.418 -1.919 1.00 0.33 C ATOM 232 O ARG A 18 5.566 3.826 -0.789 1.00 0.51 O ATOM 233 CB ARG A 18 6.344 4.753 -3.765 1.00 0.47 C ATOM 234 CG ARG A 18 7.052 3.552 -4.369 1.00 0.68 C ATOM 235 CD ARG A 18 8.425 3.923 -4.893 1.00 0.91 C ATOM 236 NE ARG A 18 8.365 4.913 -5.967 1.00 1.56 N ATOM 237 CZ ARG A 18 9.396 5.209 -6.759 1.00 2.33 C ATOM 238 NH1 ARG A 18 10.554 4.563 -6.623 1.00 2.70 N ATOM 239 NH2 ARG A 18 9.266 6.139 -7.695 1.00 3.05 N ATOM 0 H ARG A 18 5.090 6.371 -2.363 1.00 0.24 H new ATOM 0 HA ARG A 18 4.359 3.950 -3.777 1.00 0.33 H new ATOM 0 HB2 ARG A 18 6.135 5.475 -4.554 1.00 0.47 H new ATOM 0 HB3 ARG A 18 7.014 5.240 -3.057 1.00 0.47 H new ATOM 0 HG2 ARG A 18 7.148 2.769 -3.617 1.00 0.68 H new ATOM 0 HG3 ARG A 18 6.450 3.143 -5.180 1.00 0.68 H new ATOM 0 HD2 ARG A 18 9.029 4.315 -4.075 1.00 0.91 H new ATOM 0 HD3 ARG A 18 8.926 3.026 -5.257 1.00 0.91 H new ATOM 0 HE ARG A 18 7.485 5.405 -6.119 1.00 1.56 H new ATOM 0 HH11 ARG A 18 10.654 3.839 -5.911 1.00 2.70 H new ATOM 0 HH12 ARG A 18 11.340 4.792 -7.231 1.00 2.70 H new ATOM 0 HH21 ARG A 18 8.378 6.627 -7.809 1.00 3.05 H new ATOM 0 HH22 ARG A 18 10.054 6.366 -8.301 1.00 3.05 H new ATOM 253 N CYS A 19 5.207 2.136 -2.203 1.00 0.25 N ATOM 254 CA CYS A 19 5.443 1.142 -1.179 1.00 0.29 C ATOM 255 C CYS A 19 6.867 0.624 -1.275 1.00 0.25 C ATOM 256 O CYS A 19 7.408 0.461 -2.369 1.00 0.26 O ATOM 257 CB CYS A 19 4.434 -0.003 -1.286 1.00 0.39 C ATOM 258 SG CYS A 19 2.731 0.483 -0.847 1.00 0.60 S ATOM 0 H CYS A 19 4.974 1.761 -3.123 1.00 0.25 H new ATOM 0 HA CYS A 19 5.309 1.609 -0.203 1.00 0.29 H new ATOM 0 HB2 CYS A 19 4.442 -0.389 -2.305 1.00 0.39 H new ATOM 0 HB3 CYS A 19 4.750 -0.817 -0.634 1.00 0.39 H new ATOM 0 HG CYS A 19 1.942 -0.543 -0.967 1.00 0.60 H new ATOM 263 N LYS A 20 7.464 0.381 -0.123 1.00 0.24 N ATOM 264 CA LYS A 20 8.816 -0.132 -0.032 1.00 0.24 C ATOM 265 C LYS A 20 8.802 -1.621 -0.322 1.00 0.19 C ATOM 266 O LYS A 20 8.278 -2.410 0.469 1.00 0.16 O ATOM 267 CB LYS A 20 9.381 0.141 1.369 1.00 0.29 C ATOM 268 CG LYS A 20 10.728 -0.503 1.651 1.00 0.35 C ATOM 269 CD LYS A 20 11.818 0.023 0.729 1.00 0.47 C ATOM 270 CE LYS A 20 13.178 -0.530 1.116 1.00 0.60 C ATOM 271 NZ LYS A 20 13.611 -0.053 2.456 1.00 1.38 N ATOM 0 H LYS A 20 7.020 0.536 0.782 1.00 0.24 H new ATOM 0 HA LYS A 20 9.453 0.367 -0.763 1.00 0.24 H new ATOM 0 HB2 LYS A 20 9.474 1.219 1.504 1.00 0.29 H new ATOM 0 HB3 LYS A 20 8.663 -0.212 2.110 1.00 0.29 H new ATOM 0 HG2 LYS A 20 11.009 -0.316 2.687 1.00 0.35 H new ATOM 0 HG3 LYS A 20 10.645 -1.583 1.533 1.00 0.35 H new ATOM 0 HD2 LYS A 20 11.591 -0.251 -0.301 1.00 0.47 H new ATOM 0 HD3 LYS A 20 11.840 1.112 0.771 1.00 0.47 H new ATOM 0 HE2 LYS A 20 13.141 -1.619 1.113 1.00 0.60 H new ATOM 0 HE3 LYS A 20 13.916 -0.234 0.370 1.00 0.60 H new ATOM 0 HZ1 LYS A 20 14.634 -0.204 2.564 1.00 1.38 H new ATOM 0 HZ2 LYS A 20 13.399 0.961 2.549 1.00 1.38 H new ATOM 0 HZ3 LYS A 20 13.103 -0.582 3.194 1.00 1.38 H new ATOM 285 N PRO A 21 9.350 -2.019 -1.474 1.00 0.22 N ATOM 286 CA PRO A 21 9.321 -3.400 -1.922 1.00 0.26 C ATOM 287 C PRO A 21 10.469 -4.213 -1.333 1.00 0.33 C ATOM 288 O PRO A 21 11.573 -4.242 -1.871 1.00 0.59 O ATOM 289 CB PRO A 21 9.444 -3.255 -3.438 1.00 0.37 C ATOM 290 CG PRO A 21 10.283 -2.040 -3.634 1.00 0.41 C ATOM 291 CD PRO A 21 10.052 -1.148 -2.436 1.00 0.30 C ATOM 0 HA PRO A 21 8.426 -3.938 -1.610 1.00 0.26 H new ATOM 0 HB2 PRO A 21 9.910 -4.134 -3.884 1.00 0.37 H new ATOM 0 HB3 PRO A 21 8.466 -3.141 -3.906 1.00 0.37 H new ATOM 0 HG2 PRO A 21 11.336 -2.308 -3.719 1.00 0.41 H new ATOM 0 HG3 PRO A 21 10.010 -1.527 -4.556 1.00 0.41 H new ATOM 0 HD2 PRO A 21 10.992 -0.777 -2.027 1.00 0.30 H new ATOM 0 HD3 PRO A 21 9.452 -0.276 -2.697 1.00 0.30 H new ATOM 299 N THR A 22 10.203 -4.835 -0.201 1.00 0.36 N ATOM 300 CA THR A 22 11.208 -5.627 0.486 1.00 0.50 C ATOM 301 C THR A 22 10.951 -7.115 0.264 1.00 0.86 C ATOM 302 O THR A 22 11.717 -7.965 0.724 1.00 1.19 O ATOM 303 CB THR A 22 11.233 -5.300 1.996 1.00 0.91 C ATOM 304 OG1 THR A 22 12.431 -5.815 2.591 1.00 1.80 O ATOM 305 CG2 THR A 22 10.019 -5.876 2.708 1.00 0.56 C ATOM 0 H THR A 22 9.296 -4.808 0.265 1.00 0.36 H new ATOM 0 HA THR A 22 12.184 -5.375 0.071 1.00 0.50 H new ATOM 0 HB THR A 22 11.209 -4.216 2.103 1.00 0.91 H new ATOM 0 HG1 THR A 22 12.644 -6.686 2.196 1.00 1.80 H new ATOM 0 HG21 THR A 22 10.067 -5.628 3.768 1.00 0.56 H new ATOM 0 HG22 THR A 22 9.111 -5.454 2.278 1.00 0.56 H new ATOM 0 HG23 THR A 22 10.007 -6.959 2.589 1.00 0.56 H new