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 155:sc= -0.178 (180deg=-0.745) USER MOD Single : A 14 THR OG1 : rot 140:sc= 1.19 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 170:sc= -0.0129 (180deg=-0.185) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0105 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 -6.693 -3.053 -0.238 1.00 0.63 N ATOM 88 CA VAL A 8 -7.068 -4.388 -0.661 1.00 0.60 C ATOM 89 C VAL A 8 -6.144 -5.424 -0.026 1.00 0.39 C ATOM 90 O VAL A 8 -5.028 -5.099 0.390 1.00 0.36 O ATOM 91 CB VAL A 8 -7.079 -4.525 -2.196 1.00 0.85 C ATOM 92 CG1 VAL A 8 -8.244 -3.751 -2.780 1.00 1.46 C ATOM 93 CG2 VAL A 8 -5.784 -4.029 -2.800 1.00 1.26 C ATOM 0 HA VAL A 8 -8.087 -4.570 -0.318 1.00 0.60 H new ATOM 0 HB VAL A 8 -7.187 -5.583 -2.437 1.00 0.85 H new ATOM 0 HG11 VAL A 8 -8.242 -3.855 -3.865 1.00 1.46 H new ATOM 0 HG12 VAL A 8 -9.179 -4.143 -2.380 1.00 1.46 H new ATOM 0 HG13 VAL A 8 -8.150 -2.698 -2.516 1.00 1.46 H new ATOM 0 HG21 VAL A 8 -5.822 -4.139 -3.884 1.00 1.26 H new ATOM 0 HG22 VAL A 8 -5.643 -2.978 -2.546 1.00 1.26 H new ATOM 0 HG23 VAL A 8 -4.952 -4.612 -2.406 1.00 1.26 H new ATOM 103 N ALA A 9 -6.628 -6.658 0.073 1.00 0.42 N ATOM 104 CA ALA A 9 -5.913 -7.703 0.794 1.00 0.42 C ATOM 105 C ALA A 9 -4.508 -7.910 0.248 1.00 0.38 C ATOM 106 O ALA A 9 -4.321 -8.231 -0.924 1.00 0.84 O ATOM 107 CB ALA A 9 -6.693 -9.006 0.764 1.00 0.66 C ATOM 0 H ALA A 9 -7.512 -6.958 -0.337 1.00 0.42 H new ATOM 0 HA ALA A 9 -5.817 -7.375 1.829 1.00 0.42 H new ATOM 0 HB1 ALA A 9 -6.141 -9.773 1.308 1.00 0.66 H new ATOM 0 HB2 ALA A 9 -7.666 -8.858 1.232 1.00 0.66 H new ATOM 0 HB3 ALA A 9 -6.832 -9.323 -0.270 1.00 0.66 H new ATOM 113 N GLY A 10 -3.527 -7.705 1.115 1.00 0.32 N ATOM 114 CA GLY A 10 -2.141 -7.879 0.735 1.00 0.28 C ATOM 115 C GLY A 10 -1.473 -6.566 0.392 1.00 0.22 C ATOM 116 O GLY A 10 -0.405 -6.553 -0.220 1.00 0.32 O ATOM 0 H GLY A 10 -3.669 -7.419 2.084 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -1.600 -8.358 1.551 1.00 0.28 H new ATOM 0 HA3 GLY A 10 -2.083 -8.549 -0.123 1.00 0.28 H new ATOM 120 N TYR A 11 -2.102 -5.455 0.768 1.00 0.14 N ATOM 121 CA TYR A 11 -1.534 -4.142 0.499 1.00 0.14 C ATOM 122 C TYR A 11 -1.439 -3.274 1.747 1.00 0.21 C ATOM 123 O TYR A 11 -2.286 -3.335 2.641 1.00 0.35 O ATOM 124 CB TYR A 11 -2.342 -3.401 -0.563 1.00 0.20 C ATOM 125 CG TYR A 11 -2.234 -4.001 -1.949 1.00 0.22 C ATOM 126 CD1 TYR A 11 -2.781 -5.246 -2.232 1.00 0.38 C ATOM 127 CD2 TYR A 11 -1.587 -3.322 -2.970 1.00 0.22 C ATOM 128 CE1 TYR A 11 -2.689 -5.793 -3.500 1.00 0.47 C ATOM 129 CE2 TYR A 11 -1.488 -3.857 -4.234 1.00 0.28 C ATOM 130 CZ TYR A 11 -2.037 -5.110 -4.491 1.00 0.38 C ATOM 131 OH TYR A 11 -1.946 -5.628 -5.763 1.00 0.49 O ATOM 0 H TYR A 11 -2.998 -5.440 1.256 1.00 0.14 H new ATOM 0 HA TYR A 11 -0.523 -4.323 0.135 1.00 0.14 H new ATOM 0 HB2 TYR A 11 -3.390 -3.389 -0.264 1.00 0.20 H new ATOM 0 HB3 TYR A 11 -2.009 -2.364 -0.600 1.00 0.20 H new ATOM 0 HD1 TYR A 11 -3.286 -5.795 -1.451 1.00 0.38 H new ATOM 0 HD2 TYR A 11 -1.152 -2.354 -2.769 1.00 0.22 H new ATOM 0 HE1 TYR A 11 -3.131 -6.757 -3.707 1.00 0.47 H new ATOM 0 HE2 TYR A 11 -0.989 -3.309 -5.020 1.00 0.28 H new ATOM 0 HH TYR A 11 -1.449 -5.006 -6.335 1.00 0.49 H new ATOM 141 N MET A 12 -0.400 -2.454 1.777 1.00 0.28 N ATOM 142 CA MET A 12 -0.184 -1.481 2.837 1.00 0.40 C ATOM 143 C MET A 12 -0.292 -0.078 2.250 1.00 0.34 C ATOM 144 O MET A 12 -0.340 0.077 1.027 1.00 0.41 O ATOM 145 CB MET A 12 1.187 -1.701 3.495 1.00 0.57 C ATOM 146 CG MET A 12 2.369 -1.587 2.540 1.00 1.09 C ATOM 147 SD MET A 12 2.915 0.113 2.258 1.00 2.12 S ATOM 148 CE MET A 12 3.523 0.558 3.885 1.00 2.36 C ATOM 0 H MET A 12 0.324 -2.445 1.059 1.00 0.28 H new ATOM 0 HA MET A 12 -0.943 -1.603 3.610 1.00 0.40 H new ATOM 0 HB2 MET A 12 1.312 -0.974 4.297 1.00 0.57 H new ATOM 0 HB3 MET A 12 1.201 -2.689 3.955 1.00 0.57 H new ATOM 0 HG2 MET A 12 3.203 -2.166 2.937 1.00 1.09 H new ATOM 0 HG3 MET A 12 2.097 -2.035 1.584 1.00 1.09 H new ATOM 0 HE1 MET A 12 4.265 1.351 3.792 1.00 2.36 H new ATOM 0 HE2 MET A 12 2.694 0.908 4.500 1.00 2.36 H new ATOM 0 HE3 MET A 12 3.980 -0.314 4.354 1.00 2.36 H new ATOM 158 N ARG A 13 -0.354 0.946 3.095 1.00 0.39 N ATOM 159 CA ARG A 13 -0.521 2.302 2.597 1.00 0.33 C ATOM 160 C ARG A 13 0.444 3.253 3.280 1.00 0.26 C ATOM 161 O ARG A 13 0.771 3.090 4.456 1.00 0.34 O ATOM 162 CB ARG A 13 -1.954 2.807 2.814 1.00 0.41 C ATOM 163 CG ARG A 13 -3.045 1.841 2.373 1.00 0.56 C ATOM 164 CD ARG A 13 -3.677 1.145 3.569 1.00 0.78 C ATOM 165 NE ARG A 13 -4.396 2.093 4.426 1.00 1.46 N ATOM 166 CZ ARG A 13 -4.618 1.926 5.732 1.00 2.35 C ATOM 167 NH1 ARG A 13 -4.154 0.854 6.364 1.00 2.82 N ATOM 168 NH2 ARG A 13 -5.293 2.845 6.408 1.00 3.00 N ATOM 0 H ARG A 13 -0.292 0.864 4.110 1.00 0.39 H new ATOM 0 HA ARG A 13 -0.312 2.275 1.528 1.00 0.33 H new ATOM 0 HB2 ARG A 13 -2.090 3.028 3.873 1.00 0.41 H new ATOM 0 HB3 ARG A 13 -2.079 3.746 2.274 1.00 0.41 H new ATOM 0 HG2 ARG A 13 -3.811 2.382 1.817 1.00 0.56 H new ATOM 0 HG3 ARG A 13 -2.625 1.097 1.696 1.00 0.56 H new ATOM 0 HD2 ARG A 13 -4.365 0.374 3.221 1.00 0.78 H new ATOM 0 HD3 ARG A 13 -2.903 0.643 4.150 1.00 0.78 H new ATOM 0 HE ARG A 13 -4.753 2.944 3.992 1.00 1.46 H new ATOM 0 HH11 ARG A 13 -3.623 0.150 5.851 1.00 2.82 H new ATOM 0 HH12 ARG A 13 -4.329 0.735 7.362 1.00 2.82 H new ATOM 0 HH21 ARG A 13 -5.641 3.676 5.930 1.00 3.00 H new ATOM 0 HH22 ARG A 13 -5.464 2.721 7.406 1.00 3.00 H new ATOM 182 N THR A 14 0.898 4.242 2.539 1.00 0.20 N ATOM 183 CA THR A 14 1.715 5.306 3.098 1.00 0.24 C ATOM 184 C THR A 14 0.814 6.323 3.808 1.00 0.20 C ATOM 185 O THR A 14 -0.411 6.156 3.817 1.00 0.20 O ATOM 186 CB THR A 14 2.519 6.008 1.984 1.00 0.34 C ATOM 187 OG1 THR A 14 1.645 6.391 0.917 1.00 0.39 O ATOM 188 CG2 THR A 14 3.626 5.108 1.450 1.00 0.50 C ATOM 0 H THR A 14 0.715 4.334 1.540 1.00 0.20 H new ATOM 0 HA THR A 14 2.415 4.876 3.814 1.00 0.24 H new ATOM 0 HB THR A 14 2.982 6.898 2.411 1.00 0.34 H new ATOM 0 HG1 THR A 14 1.903 7.276 0.584 1.00 0.39 H new ATOM 0 HG21 THR A 14 4.174 5.631 0.667 1.00 0.50 H new ATOM 0 HG22 THR A 14 4.308 4.851 2.260 1.00 0.50 H new ATOM 0 HG23 THR A 14 3.189 4.197 1.041 1.00 0.50 H new ATOM 196 N PRO A 15 1.382 7.384 4.422 1.00 0.30 N ATOM 197 CA PRO A 15 0.579 8.468 5.007 1.00 0.35 C ATOM 198 C PRO A 15 -0.323 9.136 3.968 1.00 0.32 C ATOM 199 O PRO A 15 -1.311 9.781 4.304 1.00 0.44 O ATOM 200 CB PRO A 15 1.627 9.457 5.542 1.00 0.50 C ATOM 201 CG PRO A 15 2.899 9.090 4.855 1.00 0.79 C ATOM 202 CD PRO A 15 2.823 7.608 4.632 1.00 0.44 C ATOM 0 HA PRO A 15 -0.098 8.104 5.780 1.00 0.35 H new ATOM 0 HB2 PRO A 15 1.344 10.487 5.323 1.00 0.50 H new ATOM 0 HB3 PRO A 15 1.727 9.377 6.624 1.00 0.50 H new ATOM 0 HG2 PRO A 15 3.003 9.624 3.910 1.00 0.79 H new ATOM 0 HG3 PRO A 15 3.764 9.351 5.465 1.00 0.79 H new ATOM 0 HD2 PRO A 15 3.411 7.298 3.768 1.00 0.44 H new ATOM 0 HD3 PRO A 15 3.199 7.050 5.490 1.00 0.44 H new ATOM 210 N ASP A 16 0.018 8.955 2.698 1.00 0.30 N ATOM 211 CA ASP A 16 -0.773 9.494 1.601 1.00 0.39 C ATOM 212 C ASP A 16 -1.986 8.610 1.348 1.00 0.38 C ATOM 213 O ASP A 16 -2.985 9.047 0.776 1.00 0.58 O ATOM 214 CB ASP A 16 0.046 9.545 0.309 1.00 0.55 C ATOM 215 CG ASP A 16 1.502 9.892 0.524 1.00 1.26 C ATOM 216 OD1 ASP A 16 2.290 8.989 0.867 1.00 1.95 O ATOM 217 OD2 ASP A 16 1.854 11.080 0.369 1.00 1.82 O ATOM 0 H ASP A 16 0.844 8.435 2.402 1.00 0.30 H new ATOM 0 HA ASP A 16 -1.082 10.501 1.883 1.00 0.39 H new ATOM 0 HB2 ASP A 16 -0.018 8.578 -0.189 1.00 0.55 H new ATOM 0 HB3 ASP A 16 -0.398 10.280 -0.363 1.00 0.55 H new ATOM 222 N GLY A 17 -1.890 7.359 1.777 1.00 0.28 N ATOM 223 CA GLY A 17 -2.912 6.385 1.457 1.00 0.35 C ATOM 224 C GLY A 17 -2.648 5.722 0.119 1.00 0.27 C ATOM 225 O GLY A 17 -3.571 5.271 -0.561 1.00 0.38 O ATOM 0 H GLY A 17 -1.120 7.001 2.342 1.00 0.28 H new ATOM 0 HA2 GLY A 17 -2.951 5.626 2.239 1.00 0.35 H new ATOM 0 HA3 GLY A 17 -3.887 6.872 1.437 1.00 0.35 H new ATOM 229 N ARG A 18 -1.375 5.686 -0.267 1.00 0.20 N ATOM 230 CA ARG A 18 -0.966 5.029 -1.500 1.00 0.23 C ATOM 231 C ARG A 18 -0.737 3.549 -1.231 1.00 0.24 C ATOM 232 O ARG A 18 0.029 3.187 -0.330 1.00 0.33 O ATOM 233 CB ARG A 18 0.308 5.675 -2.053 1.00 0.37 C ATOM 234 CG ARG A 18 0.159 7.163 -2.335 1.00 0.93 C ATOM 235 CD ARG A 18 1.471 7.791 -2.789 1.00 1.57 C ATOM 236 NE ARG A 18 1.859 7.367 -4.132 1.00 2.09 N ATOM 237 CZ ARG A 18 3.029 7.663 -4.695 1.00 3.01 C ATOM 238 NH1 ARG A 18 3.952 8.330 -4.008 1.00 3.52 N ATOM 239 NH2 ARG A 18 3.277 7.279 -5.939 1.00 3.79 N ATOM 0 H ARG A 18 -0.609 6.106 0.260 1.00 0.20 H new ATOM 0 HA ARG A 18 -1.754 5.141 -2.245 1.00 0.23 H new ATOM 0 HB2 ARG A 18 1.120 5.527 -1.341 1.00 0.37 H new ATOM 0 HB3 ARG A 18 0.595 5.166 -2.973 1.00 0.37 H new ATOM 0 HG2 ARG A 18 -0.600 7.312 -3.103 1.00 0.93 H new ATOM 0 HG3 ARG A 18 -0.194 7.669 -1.436 1.00 0.93 H new ATOM 0 HD2 ARG A 18 1.377 8.877 -2.767 1.00 1.57 H new ATOM 0 HD3 ARG A 18 2.260 7.525 -2.085 1.00 1.57 H new ATOM 0 HE ARG A 18 1.194 6.811 -4.670 1.00 2.09 H new ATOM 0 HH11 ARG A 18 3.765 8.616 -3.047 1.00 3.52 H new ATOM 0 HH12 ARG A 18 4.847 8.555 -4.442 1.00 3.52 H new ATOM 0 HH21 ARG A 18 2.573 6.759 -6.462 1.00 3.79 H new ATOM 0 HH22 ARG A 18 4.172 7.504 -6.373 1.00 3.79 H new ATOM 253 N CYS A 19 -1.412 2.704 -1.996 1.00 0.31 N ATOM 254 CA CYS A 19 -1.372 1.268 -1.776 1.00 0.36 C ATOM 255 C CYS A 19 -0.212 0.611 -2.505 1.00 0.36 C ATOM 256 O CYS A 19 -0.144 0.628 -3.736 1.00 0.58 O ATOM 257 CB CYS A 19 -2.685 0.619 -2.222 1.00 0.50 C ATOM 258 SG CYS A 19 -4.150 1.163 -1.287 1.00 0.70 S ATOM 0 H CYS A 19 -1.998 2.992 -2.780 1.00 0.31 H new ATOM 0 HA CYS A 19 -1.231 1.115 -0.706 1.00 0.36 H new ATOM 0 HB2 CYS A 19 -2.843 0.836 -3.279 1.00 0.50 H new ATOM 0 HB3 CYS A 19 -2.591 -0.463 -2.129 1.00 0.50 H new ATOM 0 HG CYS A 19 -5.206 0.557 -1.744 1.00 0.70 H new ATOM 263 N LYS A 20 0.701 0.056 -1.729 1.00 0.32 N ATOM 264 CA LYS A 20 1.717 -0.833 -2.252 1.00 0.37 C ATOM 265 C LYS A 20 1.449 -2.219 -1.692 1.00 0.28 C ATOM 266 O LYS A 20 0.785 -2.342 -0.665 1.00 0.33 O ATOM 267 CB LYS A 20 3.131 -0.388 -1.859 1.00 0.57 C ATOM 268 CG LYS A 20 3.600 0.901 -2.515 1.00 0.95 C ATOM 269 CD LYS A 20 3.223 2.130 -1.701 1.00 1.22 C ATOM 270 CE LYS A 20 3.859 2.109 -0.316 1.00 1.60 C ATOM 271 NZ LYS A 20 5.341 2.004 -0.372 1.00 2.50 N ATOM 0 H LYS A 20 0.758 0.209 -0.722 1.00 0.32 H new ATOM 0 HA LYS A 20 1.669 -0.824 -3.341 1.00 0.37 H new ATOM 0 HB2 LYS A 20 3.170 -0.263 -0.777 1.00 0.57 H new ATOM 0 HB3 LYS A 20 3.831 -1.184 -2.113 1.00 0.57 H new ATOM 0 HG2 LYS A 20 4.682 0.869 -2.642 1.00 0.95 H new ATOM 0 HG3 LYS A 20 3.164 0.979 -3.511 1.00 0.95 H new ATOM 0 HD2 LYS A 20 3.538 3.028 -2.232 1.00 1.22 H new ATOM 0 HD3 LYS A 20 2.139 2.182 -1.602 1.00 1.22 H new ATOM 0 HE2 LYS A 20 3.582 3.016 0.221 1.00 1.60 H new ATOM 0 HE3 LYS A 20 3.459 1.268 0.251 1.00 1.60 H new ATOM 0 HZ1 LYS A 20 5.736 2.163 0.577 1.00 2.50 H new ATOM 0 HZ2 LYS A 20 5.610 1.056 -0.704 1.00 2.50 H new ATOM 0 HZ3 LYS A 20 5.715 2.720 -1.027 1.00 2.50 H new ATOM 285 N PRO A 21 1.932 -3.279 -2.344 1.00 0.28 N ATOM 286 CA PRO A 21 1.783 -4.639 -1.825 1.00 0.33 C ATOM 287 C PRO A 21 2.443 -4.802 -0.454 1.00 0.37 C ATOM 288 O PRO A 21 3.109 -3.890 0.037 1.00 0.50 O ATOM 289 CB PRO A 21 2.492 -5.513 -2.863 1.00 0.54 C ATOM 290 CG PRO A 21 2.532 -4.686 -4.100 1.00 0.60 C ATOM 291 CD PRO A 21 2.633 -3.258 -3.635 1.00 0.37 C ATOM 0 HA PRO A 21 0.736 -4.904 -1.681 1.00 0.33 H new ATOM 0 HB2 PRO A 21 3.496 -5.780 -2.534 1.00 0.54 H new ATOM 0 HB3 PRO A 21 1.952 -6.445 -3.029 1.00 0.54 H new ATOM 0 HG2 PRO A 21 3.385 -4.956 -4.723 1.00 0.60 H new ATOM 0 HG3 PRO A 21 1.636 -4.839 -4.702 1.00 0.60 H new ATOM 0 HD2 PRO A 21 3.670 -2.942 -3.526 1.00 0.37 H new ATOM 0 HD3 PRO A 21 2.163 -2.571 -4.338 1.00 0.37 H new ATOM 299 N THR A 22 2.256 -5.964 0.158 1.00 0.39 N ATOM 300 CA THR A 22 2.866 -6.261 1.449 1.00 0.50 C ATOM 301 C THR A 22 4.393 -6.256 1.349 1.00 0.71 C ATOM 302 O THR A 22 5.098 -6.254 2.358 1.00 0.94 O ATOM 303 CB THR A 22 2.396 -7.627 1.983 1.00 0.59 C ATOM 304 OG1 THR A 22 2.334 -8.578 0.908 1.00 1.00 O ATOM 305 CG2 THR A 22 1.037 -7.506 2.659 1.00 0.67 C ATOM 0 H THR A 22 1.685 -6.720 -0.220 1.00 0.39 H new ATOM 0 HA THR A 22 2.551 -5.481 2.142 1.00 0.50 H new ATOM 0 HB THR A 22 3.115 -7.974 2.725 1.00 0.59 H new ATOM 0 HG1 THR A 22 2.036 -9.445 1.255 1.00 1.00 H new ATOM 0 HG21 THR A 22 0.726 -8.483 3.028 1.00 0.67 H new ATOM 0 HG22 THR A 22 1.107 -6.808 3.494 1.00 0.67 H new ATOM 0 HG23 THR A 22 0.304 -7.140 1.940 1.00 0.67 H new