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 180:sc= -0.107 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -166:sc= -0.0145 (180deg=-0.199) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 1.349 -4.570 0.018 1.00 0.55 N ATOM 88 CA VAL A 8 1.619 -5.923 0.505 1.00 0.45 C ATOM 89 C VAL A 8 2.427 -5.854 1.807 1.00 0.31 C ATOM 90 O VAL A 8 2.931 -4.791 2.159 1.00 0.30 O ATOM 91 CB VAL A 8 2.407 -6.735 -0.559 1.00 0.65 C ATOM 92 CG1 VAL A 8 2.460 -8.223 -0.216 1.00 0.82 C ATOM 93 CG2 VAL A 8 1.796 -6.534 -1.941 1.00 0.76 C ATOM 0 HA VAL A 8 0.669 -6.423 0.694 1.00 0.45 H new ATOM 0 HB VAL A 8 3.431 -6.361 -0.562 1.00 0.65 H new ATOM 0 HG11 VAL A 8 3.020 -8.754 -0.986 1.00 0.82 H new ATOM 0 HG12 VAL A 8 2.951 -8.357 0.748 1.00 0.82 H new ATOM 0 HG13 VAL A 8 1.447 -8.621 -0.165 1.00 0.82 H new ATOM 0 HG21 VAL A 8 2.360 -7.110 -2.675 1.00 0.76 H new ATOM 0 HG22 VAL A 8 0.760 -6.872 -1.933 1.00 0.76 H new ATOM 0 HG23 VAL A 8 1.831 -5.477 -2.204 1.00 0.76 H new ATOM 103 N ALA A 9 2.541 -6.974 2.520 1.00 0.32 N ATOM 104 CA ALA A 9 3.329 -7.035 3.753 1.00 0.34 C ATOM 105 C ALA A 9 4.778 -6.608 3.508 1.00 0.30 C ATOM 106 O ALA A 9 5.337 -5.809 4.261 1.00 0.36 O ATOM 107 CB ALA A 9 3.281 -8.442 4.334 1.00 0.48 C ATOM 0 H ALA A 9 2.096 -7.855 2.264 1.00 0.32 H new ATOM 0 HA ALA A 9 2.893 -6.339 4.469 1.00 0.34 H new ATOM 0 HB1 ALA A 9 3.870 -8.477 5.251 1.00 0.48 H new ATOM 0 HB2 ALA A 9 2.248 -8.709 4.556 1.00 0.48 H new ATOM 0 HB3 ALA A 9 3.691 -9.148 3.612 1.00 0.48 H new ATOM 113 N GLY A 10 5.379 -7.135 2.445 1.00 0.27 N ATOM 114 CA GLY A 10 6.730 -6.752 2.079 1.00 0.28 C ATOM 115 C GLY A 10 6.747 -5.526 1.196 1.00 0.19 C ATOM 116 O GLY A 10 7.693 -5.303 0.437 1.00 0.24 O ATOM 0 H GLY A 10 4.951 -7.825 1.828 1.00 0.27 H new ATOM 0 HA2 GLY A 10 7.310 -6.558 2.981 1.00 0.28 H new ATOM 0 HA3 GLY A 10 7.215 -7.580 1.561 1.00 0.28 H new ATOM 120 N TYR A 11 5.689 -4.744 1.292 1.00 0.12 N ATOM 121 CA TYR A 11 5.565 -3.502 0.557 1.00 0.14 C ATOM 122 C TYR A 11 5.052 -2.402 1.475 1.00 0.20 C ATOM 123 O TYR A 11 3.866 -2.083 1.479 1.00 0.33 O ATOM 124 CB TYR A 11 4.628 -3.668 -0.643 1.00 0.21 C ATOM 125 CG TYR A 11 5.314 -4.149 -1.900 1.00 0.24 C ATOM 126 CD1 TYR A 11 5.482 -5.507 -2.130 1.00 0.39 C ATOM 127 CD2 TYR A 11 5.801 -3.257 -2.851 1.00 0.27 C ATOM 128 CE1 TYR A 11 6.106 -5.968 -3.269 1.00 0.48 C ATOM 129 CE2 TYR A 11 6.428 -3.711 -3.999 1.00 0.34 C ATOM 130 CZ TYR A 11 6.578 -5.006 -4.225 1.00 0.43 C ATOM 131 OH TYR A 11 7.197 -5.525 -5.346 1.00 0.53 O ATOM 0 H TYR A 11 4.887 -4.955 1.886 1.00 0.12 H new ATOM 0 HA TYR A 11 6.551 -3.225 0.184 1.00 0.14 H new ATOM 0 HB2 TYR A 11 3.840 -4.373 -0.380 1.00 0.21 H new ATOM 0 HB3 TYR A 11 4.145 -2.712 -0.848 1.00 0.21 H new ATOM 0 HD1 TYR A 11 5.117 -6.216 -1.402 1.00 0.39 H new ATOM 0 HD2 TYR A 11 5.688 -2.195 -2.691 1.00 0.27 H new ATOM 0 HE1 TYR A 11 6.237 -7.027 -3.438 1.00 0.48 H new ATOM 0 HE2 TYR A 11 6.800 -2.998 -4.720 1.00 0.34 H new ATOM 0 HH TYR A 11 7.480 -4.792 -5.932 1.00 0.53 H new ATOM 141 N MET A 12 5.952 -1.832 2.257 1.00 0.22 N ATOM 142 CA MET A 12 5.578 -0.813 3.227 1.00 0.32 C ATOM 143 C MET A 12 5.416 0.534 2.536 1.00 0.29 C ATOM 144 O MET A 12 6.398 1.167 2.156 1.00 0.31 O ATOM 145 CB MET A 12 6.635 -0.720 4.336 1.00 0.44 C ATOM 146 CG MET A 12 6.865 -2.029 5.081 1.00 0.53 C ATOM 147 SD MET A 12 8.115 -1.875 6.369 1.00 1.55 S ATOM 148 CE MET A 12 8.148 -3.550 7.003 1.00 2.14 C ATOM 0 H MET A 12 6.947 -2.056 2.241 1.00 0.22 H new ATOM 0 HA MET A 12 4.626 -1.091 3.678 1.00 0.32 H new ATOM 0 HB2 MET A 12 7.578 -0.392 3.899 1.00 0.44 H new ATOM 0 HB3 MET A 12 6.331 0.045 5.051 1.00 0.44 H new ATOM 0 HG2 MET A 12 5.927 -2.360 5.527 1.00 0.53 H new ATOM 0 HG3 MET A 12 7.170 -2.799 4.372 1.00 0.53 H new ATOM 0 HE1 MET A 12 8.877 -3.619 7.811 1.00 2.14 H new ATOM 0 HE2 MET A 12 7.161 -3.815 7.381 1.00 2.14 H new ATOM 0 HE3 MET A 12 8.427 -4.236 6.203 1.00 2.14 H new ATOM 158 N ARG A 13 4.173 0.950 2.339 1.00 0.32 N ATOM 159 CA ARG A 13 3.889 2.221 1.682 1.00 0.29 C ATOM 160 C ARG A 13 4.462 3.376 2.484 1.00 0.23 C ATOM 161 O ARG A 13 4.154 3.541 3.666 1.00 0.38 O ATOM 162 CB ARG A 13 2.387 2.436 1.509 1.00 0.38 C ATOM 163 CG ARG A 13 2.043 3.718 0.773 1.00 1.17 C ATOM 164 CD ARG A 13 0.570 4.056 0.925 1.00 0.93 C ATOM 165 NE ARG A 13 0.186 4.176 2.331 1.00 1.09 N ATOM 166 CZ ARG A 13 -1.072 4.243 2.756 1.00 1.44 C ATOM 167 NH1 ARG A 13 -2.071 4.318 1.884 1.00 1.58 N ATOM 168 NH2 ARG A 13 -1.327 4.280 4.056 1.00 1.90 N ATOM 0 H ARG A 13 3.345 0.427 2.624 1.00 0.32 H new ATOM 0 HA ARG A 13 4.357 2.187 0.698 1.00 0.29 H new ATOM 0 HB2 ARG A 13 1.966 1.590 0.966 1.00 0.38 H new ATOM 0 HB3 ARG A 13 1.914 2.451 2.491 1.00 0.38 H new ATOM 0 HG2 ARG A 13 2.649 4.537 1.160 1.00 1.17 H new ATOM 0 HG3 ARG A 13 2.288 3.611 -0.284 1.00 1.17 H new ATOM 0 HD2 ARG A 13 0.356 4.991 0.408 1.00 0.93 H new ATOM 0 HD3 ARG A 13 -0.032 3.283 0.448 1.00 0.93 H new ATOM 0 HE ARG A 13 0.929 4.210 3.029 1.00 1.09 H new ATOM 0 HH11 ARG A 13 -1.875 4.324 0.883 1.00 1.58 H new ATOM 0 HH12 ARG A 13 -3.034 4.369 2.215 1.00 1.58 H new ATOM 0 HH21 ARG A 13 -0.559 4.257 4.727 1.00 1.90 H new ATOM 0 HH22 ARG A 13 -2.291 4.331 4.385 1.00 1.90 H new ATOM 182 N THR A 14 5.292 4.164 1.838 1.00 0.19 N ATOM 183 CA THR A 14 5.874 5.325 2.465 1.00 0.21 C ATOM 184 C THR A 14 4.922 6.515 2.363 1.00 0.19 C ATOM 185 O THR A 14 3.941 6.475 1.610 1.00 0.17 O ATOM 186 CB THR A 14 7.217 5.680 1.797 1.00 0.34 C ATOM 187 OG1 THR A 14 7.011 5.967 0.408 1.00 0.40 O ATOM 188 CG2 THR A 14 8.211 4.535 1.928 1.00 0.42 C ATOM 0 H THR A 14 5.580 4.018 0.870 1.00 0.19 H new ATOM 0 HA THR A 14 6.049 5.095 3.516 1.00 0.21 H new ATOM 0 HB THR A 14 7.623 6.557 2.301 1.00 0.34 H new ATOM 0 HG1 THR A 14 7.868 6.193 -0.010 1.00 0.40 H new ATOM 0 HG21 THR A 14 9.150 4.812 1.448 1.00 0.42 H new ATOM 0 HG22 THR A 14 8.390 4.327 2.983 1.00 0.42 H new ATOM 0 HG23 THR A 14 7.806 3.645 1.447 1.00 0.42 H new ATOM 196 N PRO A 15 5.179 7.582 3.135 1.00 0.31 N ATOM 197 CA PRO A 15 4.449 8.851 3.009 1.00 0.40 C ATOM 198 C PRO A 15 4.463 9.401 1.576 1.00 0.39 C ATOM 199 O PRO A 15 3.679 10.283 1.229 1.00 0.52 O ATOM 200 CB PRO A 15 5.210 9.787 3.945 1.00 0.57 C ATOM 201 CG PRO A 15 5.833 8.890 4.958 1.00 0.67 C ATOM 202 CD PRO A 15 6.156 7.611 4.238 1.00 0.41 C ATOM 0 HA PRO A 15 3.393 8.738 3.256 1.00 0.40 H new ATOM 0 HB2 PRO A 15 5.965 10.358 3.405 1.00 0.57 H new ATOM 0 HB3 PRO A 15 4.540 10.508 4.414 1.00 0.57 H new ATOM 0 HG2 PRO A 15 6.733 9.340 5.376 1.00 0.67 H new ATOM 0 HG3 PRO A 15 5.152 8.708 5.789 1.00 0.67 H new ATOM 0 HD2 PRO A 15 7.181 7.607 3.867 1.00 0.41 H new ATOM 0 HD3 PRO A 15 6.050 6.745 4.891 1.00 0.41 H new ATOM 210 N ASP A 16 5.351 8.859 0.748 1.00 0.33 N ATOM 211 CA ASP A 16 5.455 9.267 -0.648 1.00 0.41 C ATOM 212 C ASP A 16 4.352 8.622 -1.472 1.00 0.35 C ATOM 213 O ASP A 16 3.931 9.161 -2.494 1.00 0.57 O ATOM 214 CB ASP A 16 6.811 8.857 -1.228 1.00 0.50 C ATOM 215 CG ASP A 16 7.982 9.389 -0.429 1.00 1.22 C ATOM 216 OD1 ASP A 16 8.355 10.563 -0.622 1.00 1.45 O ATOM 217 OD2 ASP A 16 8.551 8.628 0.379 1.00 1.95 O ATOM 0 H ASP A 16 6.012 8.132 1.022 1.00 0.33 H new ATOM 0 HA ASP A 16 5.356 10.352 -0.689 1.00 0.41 H new ATOM 0 HB2 ASP A 16 6.869 7.769 -1.267 1.00 0.50 H new ATOM 0 HB3 ASP A 16 6.885 9.217 -2.254 1.00 0.50 H new ATOM 222 N GLY A 17 3.894 7.464 -1.016 1.00 0.21 N ATOM 223 CA GLY A 17 2.835 6.753 -1.702 1.00 0.27 C ATOM 224 C GLY A 17 3.353 5.535 -2.430 1.00 0.27 C ATOM 225 O GLY A 17 2.585 4.763 -2.993 1.00 0.51 O ATOM 0 H GLY A 17 4.241 7.002 -0.176 1.00 0.21 H new ATOM 0 HA2 GLY A 17 2.076 6.449 -0.981 1.00 0.27 H new ATOM 0 HA3 GLY A 17 2.350 7.422 -2.413 1.00 0.27 H new ATOM 229 N ARG A 18 4.659 5.362 -2.418 1.00 0.24 N ATOM 230 CA ARG A 18 5.272 4.185 -3.009 1.00 0.33 C ATOM 231 C ARG A 18 5.372 3.093 -1.959 1.00 0.33 C ATOM 232 O ARG A 18 5.614 3.383 -0.788 1.00 0.51 O ATOM 233 CB ARG A 18 6.666 4.523 -3.556 1.00 0.47 C ATOM 234 CG ARG A 18 7.405 3.328 -4.144 1.00 0.68 C ATOM 235 CD ARG A 18 8.797 3.707 -4.617 1.00 0.91 C ATOM 236 NE ARG A 18 8.762 4.628 -5.755 1.00 1.56 N ATOM 237 CZ ARG A 18 9.846 5.215 -6.265 1.00 2.33 C ATOM 238 NH1 ARG A 18 11.037 5.009 -5.713 1.00 2.70 N ATOM 239 NH2 ARG A 18 9.735 6.018 -7.318 1.00 3.05 N ATOM 0 H ARG A 18 5.319 6.021 -2.005 1.00 0.24 H new ATOM 0 HA ARG A 18 4.655 3.837 -3.838 1.00 0.33 H new ATOM 0 HB2 ARG A 18 6.568 5.291 -4.324 1.00 0.47 H new ATOM 0 HB3 ARG A 18 7.267 4.950 -2.753 1.00 0.47 H new ATOM 0 HG2 ARG A 18 7.477 2.540 -3.395 1.00 0.68 H new ATOM 0 HG3 ARG A 18 6.834 2.922 -4.979 1.00 0.68 H new ATOM 0 HD2 ARG A 18 9.345 4.168 -3.795 1.00 0.91 H new ATOM 0 HD3 ARG A 18 9.342 2.806 -4.898 1.00 0.91 H new ATOM 0 HE ARG A 18 7.858 4.832 -6.182 1.00 1.56 H new ATOM 0 HH11 ARG A 18 11.123 4.401 -4.898 1.00 2.70 H new ATOM 0 HH12 ARG A 18 11.865 5.458 -6.104 1.00 2.70 H new ATOM 0 HH21 ARG A 18 8.820 6.186 -7.737 1.00 3.05 H new ATOM 0 HH22 ARG A 18 10.564 6.466 -7.707 1.00 3.05 H new ATOM 253 N CYS A 19 5.184 1.848 -2.363 1.00 0.25 N ATOM 254 CA CYS A 19 5.281 0.749 -1.428 1.00 0.29 C ATOM 255 C CYS A 19 6.724 0.263 -1.408 1.00 0.25 C ATOM 256 O CYS A 19 7.294 -0.014 -2.462 1.00 0.26 O ATOM 257 CB CYS A 19 4.329 -0.388 -1.818 1.00 0.39 C ATOM 258 SG CYS A 19 2.665 0.157 -2.344 1.00 0.60 S ATOM 0 H CYS A 19 4.966 1.578 -3.322 1.00 0.25 H new ATOM 0 HA CYS A 19 4.990 1.086 -0.433 1.00 0.29 H new ATOM 0 HB2 CYS A 19 4.782 -0.961 -2.627 1.00 0.39 H new ATOM 0 HB3 CYS A 19 4.224 -1.063 -0.969 1.00 0.39 H new ATOM 0 HG CYS A 19 1.946 -0.881 -2.652 1.00 0.60 H new ATOM 263 N LYS A 20 7.308 0.174 -0.218 1.00 0.24 N ATOM 264 CA LYS A 20 8.704 -0.213 -0.068 1.00 0.24 C ATOM 265 C LYS A 20 8.840 -1.713 -0.241 1.00 0.19 C ATOM 266 O LYS A 20 8.405 -2.486 0.613 1.00 0.16 O ATOM 267 CB LYS A 20 9.229 0.205 1.313 1.00 0.29 C ATOM 268 CG LYS A 20 10.658 -0.232 1.589 1.00 0.35 C ATOM 269 CD LYS A 20 11.639 0.435 0.636 1.00 0.47 C ATOM 270 CE LYS A 20 13.079 0.065 0.956 1.00 0.60 C ATOM 271 NZ LYS A 20 13.497 0.564 2.293 1.00 1.38 N ATOM 0 H LYS A 20 6.831 0.367 0.663 1.00 0.24 H new ATOM 0 HA LYS A 20 9.294 0.293 -0.832 1.00 0.24 H new ATOM 0 HB2 LYS A 20 9.168 1.290 1.400 1.00 0.29 H new ATOM 0 HB3 LYS A 20 8.577 -0.213 2.080 1.00 0.29 H new ATOM 0 HG2 LYS A 20 10.923 0.015 2.617 1.00 0.35 H new ATOM 0 HG3 LYS A 20 10.734 -1.315 1.492 1.00 0.35 H new ATOM 0 HD2 LYS A 20 11.407 0.141 -0.388 1.00 0.47 H new ATOM 0 HD3 LYS A 20 11.521 1.517 0.692 1.00 0.47 H new ATOM 0 HE2 LYS A 20 13.191 -1.019 0.922 1.00 0.60 H new ATOM 0 HE3 LYS A 20 13.738 0.478 0.192 1.00 0.60 H new ATOM 0 HZ1 LYS A 20 14.532 0.505 2.378 1.00 1.38 H new ATOM 0 HZ2 LYS A 20 13.196 1.553 2.404 1.00 1.38 H new ATOM 0 HZ3 LYS A 20 13.055 -0.017 3.034 1.00 1.38 H new ATOM 285 N PRO A 21 9.446 -2.131 -1.359 1.00 0.22 N ATOM 286 CA PRO A 21 9.515 -3.528 -1.747 1.00 0.26 C ATOM 287 C PRO A 21 10.723 -4.247 -1.153 1.00 0.33 C ATOM 288 O PRO A 21 11.837 -4.165 -1.674 1.00 0.59 O ATOM 289 CB PRO A 21 9.606 -3.419 -3.266 1.00 0.37 C ATOM 290 CG PRO A 21 10.397 -2.178 -3.509 1.00 0.41 C ATOM 291 CD PRO A 21 10.128 -1.266 -2.339 1.00 0.30 C ATOM 0 HA PRO A 21 8.671 -4.119 -1.391 1.00 0.26 H new ATOM 0 HB2 PRO A 21 10.096 -4.292 -3.697 1.00 0.37 H new ATOM 0 HB3 PRO A 21 8.617 -3.353 -3.718 1.00 0.37 H new ATOM 0 HG2 PRO A 21 11.460 -2.404 -3.588 1.00 0.41 H new ATOM 0 HG3 PRO A 21 10.101 -1.706 -4.446 1.00 0.41 H new ATOM 0 HD2 PRO A 21 11.052 -0.855 -1.933 1.00 0.30 H new ATOM 0 HD3 PRO A 21 9.503 -0.421 -2.628 1.00 0.30 H new ATOM 299 N THR A 22 10.500 -4.932 -0.047 1.00 0.36 N ATOM 300 CA THR A 22 11.558 -5.696 0.593 1.00 0.50 C ATOM 301 C THR A 22 11.445 -7.172 0.208 1.00 0.86 C ATOM 302 O THR A 22 10.689 -7.942 0.805 1.00 1.19 O ATOM 303 CB THR A 22 11.556 -5.498 2.137 1.00 0.91 C ATOM 304 OG1 THR A 22 12.540 -6.328 2.780 1.00 1.80 O ATOM 305 CG2 THR A 22 10.186 -5.769 2.738 1.00 0.56 C ATOM 0 H THR A 22 9.598 -4.976 0.427 1.00 0.36 H new ATOM 0 HA THR A 22 12.518 -5.323 0.235 1.00 0.50 H new ATOM 0 HB THR A 22 11.812 -4.453 2.314 1.00 0.91 H new ATOM 0 HG1 THR A 22 12.513 -6.178 3.748 1.00 1.80 H new ATOM 0 HG21 THR A 22 10.226 -5.620 3.817 1.00 0.56 H new ATOM 0 HG22 THR A 22 9.457 -5.085 2.304 1.00 0.56 H new ATOM 0 HG23 THR A 22 9.892 -6.797 2.524 1.00 0.56 H new