USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=4 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 -55:sc= -0.809! USER MOD Single : A 19 CYS SG : rot 180:sc= -2.27 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -56:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 -5.217 -3.505 -1.675 1.00 0.00 N ATOM 88 CA VAL A 8 -5.418 -4.921 -2.093 1.00 0.00 C ATOM 89 C VAL A 8 -4.926 -5.856 -0.987 1.00 0.00 C ATOM 90 O VAL A 8 -4.500 -5.419 0.063 1.00 0.00 O ATOM 91 CB VAL A 8 -4.636 -5.190 -3.379 1.00 0.00 C ATOM 92 CG1 VAL A 8 -5.105 -4.231 -4.474 1.00 0.00 C ATOM 93 CG2 VAL A 8 -3.142 -4.975 -3.120 1.00 0.00 C ATOM 0 HA VAL A 8 -6.478 -5.100 -2.271 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.807 -6.218 -3.699 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.547 -4.424 -5.390 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -6.169 -4.382 -4.659 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.934 -3.203 -4.155 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -2.583 -5.166 -4.036 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -2.973 -3.947 -2.799 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.806 -5.658 -2.340 1.00 0.00 H new ATOM 103 N ALA A 9 -4.984 -7.139 -1.213 1.00 0.00 N ATOM 104 CA ALA A 9 -4.521 -8.100 -0.174 1.00 0.00 C ATOM 105 C ALA A 9 -2.994 -8.180 -0.193 1.00 0.00 C ATOM 106 O ALA A 9 -2.388 -8.400 -1.223 1.00 0.00 O ATOM 107 CB ALA A 9 -5.108 -9.484 -0.459 1.00 0.00 C ATOM 0 H ALA A 9 -5.332 -7.563 -2.073 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.854 -7.759 0.807 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.769 -10.187 0.302 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.196 -9.428 -0.442 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.778 -9.824 -1.440 1.00 0.00 H new ATOM 113 N GLY A 10 -2.367 -8.006 0.937 1.00 0.00 N ATOM 114 CA GLY A 10 -0.878 -8.072 0.985 1.00 0.00 C ATOM 115 C GLY A 10 -0.300 -6.655 0.981 1.00 0.00 C ATOM 116 O GLY A 10 0.901 -6.466 0.983 1.00 0.00 O ATOM 0 H GLY A 10 -2.821 -7.821 1.831 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.556 -8.604 1.880 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.501 -8.632 0.129 1.00 0.00 H new ATOM 120 N TYR A 11 -1.141 -5.658 0.973 1.00 0.00 N ATOM 121 CA TYR A 11 -0.635 -4.257 0.969 1.00 0.00 C ATOM 122 C TYR A 11 -0.873 -3.619 2.338 1.00 0.00 C ATOM 123 O TYR A 11 -1.995 -3.372 2.733 1.00 0.00 O ATOM 124 CB TYR A 11 -1.377 -3.450 -0.098 1.00 0.00 C ATOM 125 CG TYR A 11 -0.625 -3.527 -1.405 1.00 0.00 C ATOM 126 CD1 TYR A 11 -0.530 -4.745 -2.089 1.00 0.00 C ATOM 127 CD2 TYR A 11 -0.021 -2.379 -1.933 1.00 0.00 C ATOM 128 CE1 TYR A 11 0.166 -4.815 -3.300 1.00 0.00 C ATOM 129 CE2 TYR A 11 0.677 -2.448 -3.144 1.00 0.00 C ATOM 130 CZ TYR A 11 0.770 -3.667 -3.828 1.00 0.00 C ATOM 131 OH TYR A 11 1.458 -3.735 -5.022 1.00 0.00 O ATOM 0 H TYR A 11 -2.157 -5.753 0.969 1.00 0.00 H new ATOM 0 HA TYR A 11 0.433 -4.262 0.751 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.388 -3.838 -0.225 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.472 -2.411 0.218 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.994 -5.631 -1.681 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.094 -1.440 -1.405 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.238 -5.754 -3.828 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.143 -1.563 -3.551 1.00 0.00 H new ATOM 0 HH TYR A 11 1.814 -2.850 -5.245 1.00 0.00 H new ATOM 141 N MET A 12 0.175 -3.348 3.067 1.00 0.00 N ATOM 142 CA MET A 12 0.006 -2.725 4.408 1.00 0.00 C ATOM 143 C MET A 12 -0.473 -1.282 4.238 1.00 0.00 C ATOM 144 O MET A 12 0.123 -0.500 3.524 1.00 0.00 O ATOM 145 CB MET A 12 1.345 -2.736 5.148 1.00 0.00 C ATOM 146 CG MET A 12 1.117 -3.119 6.611 1.00 0.00 C ATOM 147 SD MET A 12 2.212 -2.142 7.669 1.00 0.00 S ATOM 148 CE MET A 12 1.751 -2.907 9.242 1.00 0.00 C ATOM 0 H MET A 12 1.140 -3.531 2.791 1.00 0.00 H new ATOM 0 HA MET A 12 -0.729 -3.288 4.983 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.027 -3.445 4.678 1.00 0.00 H new ATOM 0 HB3 MET A 12 1.814 -1.754 5.087 1.00 0.00 H new ATOM 0 HG2 MET A 12 0.077 -2.944 6.886 1.00 0.00 H new ATOM 0 HG3 MET A 12 1.310 -4.182 6.754 1.00 0.00 H new ATOM 0 HE1 MET A 12 2.318 -2.446 10.051 1.00 0.00 H new ATOM 0 HE2 MET A 12 0.685 -2.762 9.418 1.00 0.00 H new ATOM 0 HE3 MET A 12 1.971 -3.974 9.206 1.00 0.00 H new ATOM 158 N ARG A 13 -1.549 -0.923 4.884 1.00 0.00 N ATOM 159 CA ARG A 13 -2.068 0.468 4.754 1.00 0.00 C ATOM 160 C ARG A 13 -1.061 1.452 5.356 1.00 0.00 C ATOM 161 O ARG A 13 -0.087 1.065 5.968 1.00 0.00 O ATOM 162 CB ARG A 13 -3.400 0.585 5.494 1.00 0.00 C ATOM 163 CG ARG A 13 -4.508 0.943 4.502 1.00 0.00 C ATOM 164 CD ARG A 13 -5.191 2.239 4.945 1.00 0.00 C ATOM 165 NE ARG A 13 -6.604 2.241 4.469 1.00 0.00 N ATOM 166 CZ ARG A 13 -6.889 2.688 3.276 1.00 0.00 C ATOM 167 NH1 ARG A 13 -6.591 3.915 2.951 1.00 0.00 N ATOM 168 NH2 ARG A 13 -7.472 1.906 2.408 1.00 0.00 N ATOM 0 H ARG A 13 -2.091 -1.533 5.496 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.215 0.702 3.700 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.634 -0.355 5.993 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.331 1.348 6.269 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.091 1.063 3.502 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.238 0.135 4.448 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.161 2.326 6.031 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.658 3.100 4.542 1.00 0.00 H new ATOM 0 HE ARG A 13 -7.347 1.893 5.075 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.135 4.526 3.629 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.814 4.264 2.019 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.705 0.946 2.662 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.695 2.255 1.476 1.00 0.00 H new ATOM 182 N THR A 14 -1.296 2.725 5.184 1.00 0.00 N ATOM 183 CA THR A 14 -0.361 3.742 5.743 1.00 0.00 C ATOM 184 C THR A 14 -1.148 5.001 6.116 1.00 0.00 C ATOM 185 O THR A 14 -2.238 5.214 5.627 1.00 0.00 O ATOM 186 CB THR A 14 0.699 4.092 4.694 1.00 0.00 C ATOM 187 OG1 THR A 14 0.058 4.585 3.525 1.00 0.00 O ATOM 188 CG2 THR A 14 1.509 2.842 4.346 1.00 0.00 C ATOM 0 H THR A 14 -2.097 3.105 4.679 1.00 0.00 H new ATOM 0 HA THR A 14 0.128 3.341 6.631 1.00 0.00 H new ATOM 0 HB THR A 14 1.368 4.855 5.092 1.00 0.00 H new ATOM 0 HG1 THR A 14 -0.600 3.930 3.212 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.263 3.093 3.600 1.00 0.00 H new ATOM 0 HG22 THR A 14 1.999 2.464 5.243 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.843 2.077 3.947 1.00 0.00 H new ATOM 196 N PRO A 15 -0.569 5.799 6.978 1.00 0.00 N ATOM 197 CA PRO A 15 -1.194 7.050 7.442 1.00 0.00 C ATOM 198 C PRO A 15 -1.063 8.144 6.376 1.00 0.00 C ATOM 199 O PRO A 15 -1.570 9.237 6.530 1.00 0.00 O ATOM 200 CB PRO A 15 -0.390 7.408 8.696 1.00 0.00 C ATOM 201 CG PRO A 15 0.971 6.685 8.563 1.00 0.00 C ATOM 202 CD PRO A 15 0.759 5.529 7.565 1.00 0.00 C ATOM 0 HA PRO A 15 -2.261 6.949 7.640 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.251 8.486 8.774 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.913 7.088 9.597 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.740 7.370 8.206 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.305 6.307 9.529 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.537 5.514 6.801 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.784 4.561 8.065 1.00 0.00 H new ATOM 210 N ASP A 16 -0.387 7.857 5.298 1.00 0.00 N ATOM 211 CA ASP A 16 -0.226 8.879 4.227 1.00 0.00 C ATOM 212 C ASP A 16 -1.386 8.764 3.234 1.00 0.00 C ATOM 213 O ASP A 16 -1.326 9.275 2.133 1.00 0.00 O ATOM 214 CB ASP A 16 1.097 8.648 3.494 1.00 0.00 C ATOM 215 CG ASP A 16 1.955 9.911 3.579 1.00 0.00 C ATOM 216 OD1 ASP A 16 1.876 10.592 4.589 1.00 0.00 O ATOM 217 OD2 ASP A 16 2.677 10.179 2.633 1.00 0.00 O ATOM 0 H ASP A 16 0.061 6.959 5.113 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.225 9.874 4.672 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.628 7.805 3.936 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.908 8.394 2.451 1.00 0.00 H new ATOM 222 N GLY A 17 -2.441 8.099 3.617 1.00 0.00 N ATOM 223 CA GLY A 17 -3.605 7.953 2.696 1.00 0.00 C ATOM 224 C GLY A 17 -3.195 7.130 1.473 1.00 0.00 C ATOM 225 O GLY A 17 -3.584 7.420 0.361 1.00 0.00 O ATOM 0 H GLY A 17 -2.548 7.651 4.527 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.432 7.466 3.213 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.959 8.935 2.383 1.00 0.00 H new ATOM 229 N ARG A 18 -2.413 6.104 1.673 1.00 0.00 N ATOM 230 CA ARG A 18 -1.980 5.263 0.520 1.00 0.00 C ATOM 231 C ARG A 18 -1.678 3.844 1.008 1.00 0.00 C ATOM 232 O ARG A 18 -1.942 3.498 2.142 1.00 0.00 O ATOM 233 CB ARG A 18 -0.721 5.866 -0.108 1.00 0.00 C ATOM 234 CG ARG A 18 0.468 5.663 0.834 1.00 0.00 C ATOM 235 CD ARG A 18 1.613 6.585 0.413 1.00 0.00 C ATOM 236 NE ARG A 18 1.646 6.688 -1.073 1.00 0.00 N ATOM 237 CZ ARG A 18 2.442 5.917 -1.763 1.00 0.00 C ATOM 238 NH1 ARG A 18 2.308 4.620 -1.706 1.00 0.00 N ATOM 239 NH2 ARG A 18 3.375 6.443 -2.509 1.00 0.00 N ATOM 0 H ARG A 18 -2.056 5.812 2.583 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.776 5.229 -0.224 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.521 5.395 -1.070 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.870 6.929 -0.298 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.173 5.877 1.861 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.795 4.623 0.806 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.480 7.573 0.854 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.562 6.196 0.783 1.00 0.00 H new ATOM 0 HE ARG A 18 1.047 7.361 -1.551 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.581 4.208 -1.122 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.931 4.019 -2.246 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.482 7.456 -2.553 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.997 5.841 -3.048 1.00 0.00 H new ATOM 253 N CYS A 19 -1.128 3.020 0.158 1.00 0.00 N ATOM 254 CA CYS A 19 -0.811 1.626 0.573 1.00 0.00 C ATOM 255 C CYS A 19 0.579 1.245 0.063 1.00 0.00 C ATOM 256 O CYS A 19 1.064 1.787 -0.909 1.00 0.00 O ATOM 257 CB CYS A 19 -1.850 0.669 -0.017 1.00 0.00 C ATOM 258 SG CYS A 19 -2.953 0.091 1.296 1.00 0.00 S ATOM 0 H CYS A 19 -0.885 3.253 -0.805 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.830 1.558 1.661 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.425 1.173 -0.794 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.353 -0.179 -0.488 1.00 0.00 H new ATOM 0 HG CYS A 19 -3.837 -0.720 0.795 1.00 0.00 H new ATOM 263 N LYS A 20 1.223 0.312 0.710 1.00 0.00 N ATOM 264 CA LYS A 20 2.581 -0.103 0.260 1.00 0.00 C ATOM 265 C LYS A 20 2.667 -1.632 0.236 1.00 0.00 C ATOM 266 O LYS A 20 2.006 -2.299 1.007 1.00 0.00 O ATOM 267 CB LYS A 20 3.632 0.457 1.219 1.00 0.00 C ATOM 268 CG LYS A 20 4.559 1.410 0.462 1.00 0.00 C ATOM 269 CD LYS A 20 4.868 2.626 1.337 1.00 0.00 C ATOM 270 CE LYS A 20 6.325 3.043 1.136 1.00 0.00 C ATOM 271 NZ LYS A 20 6.501 4.459 1.565 1.00 0.00 N ATOM 0 H LYS A 20 0.867 -0.180 1.530 1.00 0.00 H new ATOM 0 HA LYS A 20 2.765 0.285 -0.742 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.146 0.982 2.041 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.209 -0.357 1.658 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.483 0.898 0.193 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.089 1.729 -0.468 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.204 3.451 1.079 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.688 2.388 2.385 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.983 2.393 1.712 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.605 2.932 0.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.492 4.743 1.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.884 5.073 0.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.250 4.551 2.570 1.00 0.00 H new ATOM 285 N PRO A 21 3.478 -2.139 -0.656 1.00 0.00 N ATOM 286 CA PRO A 21 3.677 -3.589 -0.819 1.00 0.00 C ATOM 287 C PRO A 21 4.604 -4.137 0.273 1.00 0.00 C ATOM 288 O PRO A 21 5.790 -3.875 0.281 1.00 0.00 O ATOM 289 CB PRO A 21 4.331 -3.709 -2.198 1.00 0.00 C ATOM 290 CG PRO A 21 4.980 -2.335 -2.493 1.00 0.00 C ATOM 291 CD PRO A 21 4.273 -1.311 -1.586 1.00 0.00 C ATOM 0 HA PRO A 21 2.750 -4.157 -0.738 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.079 -4.502 -2.206 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.592 -3.961 -2.958 1.00 0.00 H new ATOM 0 HG2 PRO A 21 6.050 -2.360 -2.288 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.863 -2.068 -3.543 1.00 0.00 H new ATOM 0 HD2 PRO A 21 4.991 -0.690 -1.051 1.00 0.00 H new ATOM 0 HD3 PRO A 21 3.638 -0.639 -2.163 1.00 0.00 H new ATOM 299 N THR A 22 4.071 -4.900 1.187 1.00 0.00 N ATOM 300 CA THR A 22 4.920 -5.468 2.272 1.00 0.00 C ATOM 301 C THR A 22 5.229 -6.933 1.958 1.00 0.00 C ATOM 302 O THR A 22 5.163 -7.791 2.817 1.00 0.00 O ATOM 303 CB THR A 22 4.173 -5.380 3.605 1.00 0.00 C ATOM 304 OG1 THR A 22 4.930 -6.036 4.612 1.00 0.00 O ATOM 305 CG2 THR A 22 2.806 -6.055 3.472 1.00 0.00 C ATOM 0 H THR A 22 3.084 -5.155 1.230 1.00 0.00 H new ATOM 0 HA THR A 22 5.850 -4.904 2.340 1.00 0.00 H new ATOM 0 HB THR A 22 4.034 -4.333 3.876 1.00 0.00 H new ATOM 0 HG1 THR A 22 5.107 -6.960 4.338 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.275 -5.992 4.422 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.226 -5.553 2.698 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.942 -7.102 3.201 1.00 0.00 H new