USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 110 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 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -168:sc= -0.024 (180deg=-0.231) USER MOD ----------------------------------------------------------------- ATOM 59 N PHE A 4 3.979 -2.596 -1.321 1.00 0.00 N ATOM 60 CA PHE A 4 2.897 -3.474 -1.664 1.00 0.00 C ATOM 61 C PHE A 4 1.639 -2.676 -1.842 1.00 0.00 C ATOM 62 O PHE A 4 1.437 -1.658 -1.167 1.00 0.00 O ATOM 63 CB PHE A 4 2.720 -4.611 -0.641 1.00 0.00 C ATOM 64 CG PHE A 4 2.719 -4.190 0.810 1.00 0.00 C ATOM 65 CD1 PHE A 4 3.916 -4.001 1.492 1.00 0.00 C ATOM 66 CD2 PHE A 4 1.536 -3.998 1.489 1.00 0.00 C ATOM 67 CE1 PHE A 4 3.923 -3.628 2.815 1.00 0.00 C ATOM 68 CE2 PHE A 4 1.540 -3.623 2.815 1.00 0.00 C ATOM 69 CZ PHE A 4 2.733 -3.439 3.476 1.00 0.00 C ATOM 0 HA PHE A 4 3.137 -3.962 -2.609 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.781 -5.123 -0.853 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.520 -5.337 -0.789 1.00 0.00 H new ATOM 0 HD1 PHE A 4 4.853 -4.149 0.975 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.596 -4.143 0.977 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.860 -3.484 3.333 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.606 -3.473 3.336 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.734 -3.146 4.515 1.00 0.00 H new ATOM 79 N ARG A 5 0.815 -3.096 -2.746 1.00 0.00 N ATOM 80 CA ARG A 5 -0.366 -2.362 -3.046 1.00 0.00 C ATOM 81 C ARG A 5 -1.493 -2.828 -2.161 1.00 0.00 C ATOM 82 O ARG A 5 -1.822 -4.015 -2.125 1.00 0.00 O ATOM 83 CB ARG A 5 -0.732 -2.503 -4.518 1.00 0.00 C ATOM 84 CG ARG A 5 -1.823 -1.561 -4.984 1.00 0.00 C ATOM 85 CD ARG A 5 -2.163 -1.802 -6.440 1.00 0.00 C ATOM 86 NE ARG A 5 -3.074 -0.781 -6.962 1.00 0.00 N ATOM 87 CZ ARG A 5 -4.204 -1.014 -7.640 1.00 0.00 C ATOM 88 NH1 ARG A 5 -4.661 -2.247 -7.788 1.00 0.00 N ATOM 89 NH2 ARG A 5 -4.889 0.003 -8.139 1.00 0.00 N ATOM 0 H ARG A 5 0.941 -3.949 -3.291 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.184 -1.305 -2.852 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.161 -2.332 -5.120 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.050 -3.529 -4.704 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.714 -1.699 -4.371 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.500 -0.529 -4.848 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.247 -1.808 -7.031 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.619 -2.786 -6.549 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.825 0.194 -6.794 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.151 -3.032 -7.383 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.523 -2.412 -8.307 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.555 0.957 -8.006 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.751 -0.168 -8.657 1.00 0.00 H new ATOM 103 N VAL A 6 -2.052 -1.922 -1.434 1.00 0.00 N ATOM 104 CA VAL A 6 -3.145 -2.224 -0.552 1.00 0.00 C ATOM 105 C VAL A 6 -4.376 -1.532 -1.073 1.00 0.00 C ATOM 106 O VAL A 6 -4.312 -0.364 -1.442 1.00 0.00 O ATOM 107 CB VAL A 6 -2.871 -1.731 0.898 1.00 0.00 C ATOM 108 CG1 VAL A 6 -4.003 -2.124 1.847 1.00 0.00 C ATOM 109 CG2 VAL A 6 -1.545 -2.260 1.410 1.00 0.00 C ATOM 0 H VAL A 6 -1.767 -0.943 -1.429 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.276 -3.306 -0.521 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.821 -0.643 0.867 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.778 -1.763 2.851 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.937 -1.680 1.503 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.102 -3.209 1.865 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.378 -1.901 2.425 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.563 -3.350 1.409 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.740 -1.910 0.764 1.00 0.00 H new ATOM 119 N CYS A 7 -5.452 -2.244 -1.157 1.00 0.00 N ATOM 120 CA CYS A 7 -6.703 -1.673 -1.543 1.00 0.00 C ATOM 121 C CYS A 7 -7.607 -1.653 -0.352 1.00 0.00 C ATOM 122 O CYS A 7 -8.020 -2.703 0.151 1.00 0.00 O ATOM 123 CB CYS A 7 -7.331 -2.429 -2.712 1.00 0.00 C ATOM 124 SG CYS A 7 -6.407 -2.259 -4.281 1.00 0.00 S ATOM 0 H CYS A 7 -5.489 -3.244 -0.959 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.541 -0.653 -1.892 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.400 -3.486 -2.454 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.349 -2.070 -2.860 1.00 0.00 H new ATOM 129 N TYR A 8 -7.861 -0.476 0.144 1.00 0.00 N ATOM 130 CA TYR A 8 -8.682 -0.317 1.295 1.00 0.00 C ATOM 131 C TYR A 8 -9.811 0.615 0.926 1.00 0.00 C ATOM 132 O TYR A 8 -9.555 1.733 0.489 1.00 0.00 O ATOM 133 CB TYR A 8 -7.857 0.292 2.432 1.00 0.00 C ATOM 134 CG TYR A 8 -8.447 0.108 3.816 1.00 0.00 C ATOM 135 CD1 TYR A 8 -9.577 0.808 4.242 1.00 0.00 C ATOM 136 CD2 TYR A 8 -7.852 -0.764 4.707 1.00 0.00 C ATOM 137 CE1 TYR A 8 -10.083 0.634 5.511 1.00 0.00 C ATOM 138 CE2 TYR A 8 -8.350 -0.944 5.969 1.00 0.00 C ATOM 139 CZ TYR A 8 -9.466 -0.245 6.371 1.00 0.00 C ATOM 140 OH TYR A 8 -9.967 -0.423 7.640 1.00 0.00 O ATOM 0 H TYR A 8 -7.502 0.397 -0.243 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.074 -1.279 1.626 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.861 -0.150 2.416 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.736 1.359 2.243 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -10.062 1.497 3.566 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.975 -1.315 4.401 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -10.957 1.183 5.829 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.869 -1.633 6.648 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.418 -1.078 8.120 1.00 0.00 H new ATOM 150 N ARG A 9 -11.043 0.127 1.050 1.00 0.00 N ATOM 151 CA ARG A 9 -12.309 0.877 0.788 1.00 0.00 C ATOM 152 C ARG A 9 -12.375 1.493 -0.621 1.00 0.00 C ATOM 153 O ARG A 9 -13.118 2.445 -0.853 1.00 0.00 O ATOM 154 CB ARG A 9 -12.637 1.941 1.884 1.00 0.00 C ATOM 155 CG ARG A 9 -11.690 3.130 1.982 1.00 0.00 C ATOM 156 CD ARG A 9 -12.196 4.164 2.953 1.00 0.00 C ATOM 157 NE ARG A 9 -13.340 4.907 2.418 1.00 0.00 N ATOM 158 CZ ARG A 9 -14.170 5.674 3.127 1.00 0.00 C ATOM 159 NH1 ARG A 9 -14.039 5.769 4.453 1.00 0.00 N ATOM 160 NH2 ARG A 9 -15.125 6.350 2.499 1.00 0.00 N ATOM 0 H ARG A 9 -11.214 -0.834 1.345 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.089 0.117 0.839 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -13.643 2.320 1.701 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -12.656 1.439 2.852 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -10.705 2.786 2.297 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -11.570 3.582 0.998 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -12.484 3.676 3.884 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -11.392 4.860 3.193 1.00 0.00 H new ATOM 0 HE ARG A 9 -13.517 4.831 1.416 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -13.300 5.253 4.931 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -14.678 6.358 4.988 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -15.218 6.279 1.486 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -15.766 6.940 3.030 1.00 0.00 H new ATOM 174 N GLY A 10 -11.647 0.919 -1.551 1.00 0.00 N ATOM 175 CA GLY A 10 -11.637 1.413 -2.911 1.00 0.00 C ATOM 176 C GLY A 10 -10.442 2.294 -3.181 1.00 0.00 C ATOM 177 O GLY A 10 -10.251 2.784 -4.298 1.00 0.00 O ATOM 0 H GLY A 10 -11.052 0.106 -1.391 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.631 0.571 -3.603 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.552 1.974 -3.100 1.00 0.00 H new ATOM 181 N ILE A 11 -9.661 2.528 -2.161 1.00 0.00 N ATOM 182 CA ILE A 11 -8.467 3.314 -2.268 1.00 0.00 C ATOM 183 C ILE A 11 -7.274 2.383 -2.271 1.00 0.00 C ATOM 184 O ILE A 11 -6.963 1.751 -1.257 1.00 0.00 O ATOM 185 CB ILE A 11 -8.342 4.299 -1.081 1.00 0.00 C ATOM 186 CG1 ILE A 11 -9.595 5.180 -0.980 1.00 0.00 C ATOM 187 CG2 ILE A 11 -7.083 5.159 -1.207 1.00 0.00 C ATOM 188 CD1 ILE A 11 -9.828 6.088 -2.174 1.00 0.00 C ATOM 0 H ILE A 11 -9.840 2.173 -1.222 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.507 3.893 -3.191 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.255 3.715 -0.165 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -10.466 4.537 -0.854 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.520 5.794 -0.083 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.022 5.841 -0.359 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.203 4.516 -1.219 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.126 5.733 -2.132 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -10.734 6.673 -2.015 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.978 6.761 -2.291 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -9.939 5.484 -3.074 1.00 0.00 H new ATOM 200 N CYS A 12 -6.658 2.255 -3.398 1.00 0.00 N ATOM 201 CA CYS A 12 -5.498 1.437 -3.533 1.00 0.00 C ATOM 202 C CYS A 12 -4.273 2.318 -3.496 1.00 0.00 C ATOM 203 O CYS A 12 -4.195 3.317 -4.211 1.00 0.00 O ATOM 204 CB CYS A 12 -5.553 0.634 -4.830 1.00 0.00 C ATOM 205 SG CYS A 12 -7.019 -0.455 -4.994 1.00 0.00 S ATOM 0 H CYS A 12 -6.947 2.719 -4.259 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.455 0.725 -2.709 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.536 1.327 -5.671 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.653 0.023 -4.902 1.00 0.00 H new ATOM 210 N TYR A 13 -3.362 1.988 -2.634 1.00 0.00 N ATOM 211 CA TYR A 13 -2.152 2.745 -2.461 1.00 0.00 C ATOM 212 C TYR A 13 -0.962 1.818 -2.414 1.00 0.00 C ATOM 213 O TYR A 13 -1.118 0.602 -2.242 1.00 0.00 O ATOM 214 CB TYR A 13 -2.232 3.601 -1.181 1.00 0.00 C ATOM 215 CG TYR A 13 -2.579 2.824 0.078 1.00 0.00 C ATOM 216 CD1 TYR A 13 -1.590 2.266 0.882 1.00 0.00 C ATOM 217 CD2 TYR A 13 -3.904 2.658 0.465 1.00 0.00 C ATOM 218 CE1 TYR A 13 -1.917 1.570 2.022 1.00 0.00 C ATOM 219 CE2 TYR A 13 -4.232 1.962 1.603 1.00 0.00 C ATOM 220 CZ TYR A 13 -3.237 1.422 2.374 1.00 0.00 C ATOM 221 OH TYR A 13 -3.557 0.736 3.503 1.00 0.00 O ATOM 0 H TYR A 13 -3.435 1.176 -2.021 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.032 3.417 -3.311 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.274 4.099 -1.032 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.978 4.382 -1.328 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.552 2.381 0.607 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.690 3.084 -0.140 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.140 1.142 2.638 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.267 1.841 1.888 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.531 0.722 3.612 1.00 0.00 H new ATOM 231 N ARG A 14 0.211 2.370 -2.574 1.00 0.00 N ATOM 232 CA ARG A 14 1.431 1.607 -2.507 1.00 0.00 C ATOM 233 C ARG A 14 2.043 1.844 -1.156 1.00 0.00 C ATOM 234 O ARG A 14 2.594 2.924 -0.892 1.00 0.00 O ATOM 235 CB ARG A 14 2.426 2.045 -3.586 1.00 0.00 C ATOM 236 CG ARG A 14 1.876 2.051 -4.998 1.00 0.00 C ATOM 237 CD ARG A 14 1.469 0.678 -5.470 1.00 0.00 C ATOM 238 NE ARG A 14 0.894 0.731 -6.817 1.00 0.00 N ATOM 239 CZ ARG A 14 0.935 -0.263 -7.714 1.00 0.00 C ATOM 240 NH1 ARG A 14 1.559 -1.398 -7.423 1.00 0.00 N ATOM 241 NH2 ARG A 14 0.359 -0.108 -8.900 1.00 0.00 N ATOM 0 H ARG A 14 0.349 3.364 -2.755 1.00 0.00 H new ATOM 0 HA ARG A 14 1.204 0.553 -2.668 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.782 3.047 -3.346 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.291 1.383 -3.552 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.014 2.717 -5.045 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.629 2.455 -5.675 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.336 0.018 -5.467 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.742 0.253 -4.778 1.00 0.00 H new ATOM 0 HE ARG A 14 0.425 1.594 -7.094 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.008 -1.515 -6.515 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.589 -2.154 -8.108 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -0.114 0.767 -9.127 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.389 -0.864 -9.584 1.00 0.00 H new ATOM 255 N LYS A 15 1.924 0.884 -0.294 1.00 0.00 N ATOM 256 CA LYS A 15 2.455 1.015 1.019 1.00 0.00 C ATOM 257 C LYS A 15 3.902 0.581 0.993 1.00 0.00 C ATOM 258 O LYS A 15 4.209 -0.583 0.706 1.00 0.00 O ATOM 259 CB LYS A 15 1.658 0.187 2.017 1.00 0.00 C ATOM 260 CG LYS A 15 2.029 0.493 3.451 1.00 0.00 C ATOM 261 CD LYS A 15 1.203 -0.293 4.437 1.00 0.00 C ATOM 262 CE LYS A 15 1.555 0.096 5.866 1.00 0.00 C ATOM 263 NZ LYS A 15 2.987 -0.135 6.186 1.00 0.00 N ATOM 0 H LYS A 15 1.459 -0.004 -0.481 1.00 0.00 H new ATOM 0 HA LYS A 15 2.387 2.055 1.339 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.594 0.375 1.872 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.824 -0.872 1.820 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.085 0.270 3.606 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.897 1.559 3.638 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.143 -0.113 4.256 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.374 -1.360 4.293 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.317 1.148 6.021 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.936 -0.476 6.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 3.131 -0.050 7.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.263 -1.088 5.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.571 0.572 5.695 1.00 0.00 H new