USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 115 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 1 ARG N :NH3+ 166:sc=-0.00256 (180deg=-0.237) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.336 0.128 -0.029 1.00 62.11 N ATOM 2 CA ARG A 1 1.980 0.098 -1.337 1.00 22.53 C ATOM 3 C ARG A 1 1.791 1.424 -2.067 1.00 32.01 C ATOM 4 O ARG A 1 1.690 1.461 -3.294 1.00 35.41 O ATOM 5 CB ARG A 1 1.415 -1.047 -2.181 1.00 3.44 C ATOM 6 CG ARG A 1 2.485 -1.919 -2.817 1.00 75.41 C ATOM 7 CD ARG A 1 2.223 -3.396 -2.563 1.00 11.44 C ATOM 8 NE ARG A 1 3.453 -4.183 -2.593 1.00 13.44 N ATOM 9 CZ ARG A 1 4.122 -4.458 -3.706 1.00 44.54 C ATOM 10 NH1 ARG A 1 3.683 -4.011 -4.875 1.00 44.01 N ATOM 11 NH2 ARG A 1 5.234 -5.180 -3.653 1.00 30.15 N ATOM 0 H1 ARG A 1 1.269 -0.839 0.347 1.00 62.11 H new ATOM 0 H2 ARG A 1 1.898 0.714 0.621 1.00 62.11 H new ATOM 0 H3 ARG A 1 0.382 0.531 -0.121 1.00 62.11 H new ATOM 0 HA ARG A 1 3.047 -0.064 -1.185 1.00 22.53 H new ATOM 0 HB2 ARG A 1 0.777 -1.669 -1.554 1.00 3.44 H new ATOM 0 HB3 ARG A 1 0.783 -0.631 -2.966 1.00 3.44 H new ATOM 0 HG2 ARG A 1 2.517 -1.733 -3.891 1.00 75.41 H new ATOM 0 HG3 ARG A 1 3.462 -1.648 -2.418 1.00 75.41 H new ATOM 0 HD2 ARG A 1 1.739 -3.517 -1.594 1.00 11.44 H new ATOM 0 HD3 ARG A 1 1.531 -3.776 -3.315 1.00 11.44 H new ATOM 0 HE ARG A 1 3.818 -4.541 -1.710 1.00 13.44 H new ATOM 0 HH11 ARG A 1 2.829 -3.454 -4.920 1.00 44.01 H new ATOM 0 HH12 ARG A 1 4.199 -4.224 -5.729 1.00 44.01 H new ATOM 0 HH21 ARG A 1 5.576 -5.525 -2.756 1.00 30.15 H new ATOM 0 HH22 ARG A 1 5.747 -5.390 -4.509 1.00 30.15 H new ATOM 25 N LEU A 2 1.743 2.511 -1.305 1.00 3.11 N ATOM 26 CA LEU A 2 1.566 3.840 -1.879 1.00 15.42 C ATOM 27 C LEU A 2 2.863 4.640 -1.813 1.00 12.15 C ATOM 28 O LEU A 2 2.880 5.776 -1.338 1.00 22.03 O ATOM 29 CB LEU A 2 0.453 4.590 -1.144 1.00 51.10 C ATOM 30 CG LEU A 2 0.356 4.341 0.362 1.00 64.25 C ATOM 31 CD1 LEU A 2 1.685 4.640 1.038 1.00 11.54 C ATOM 32 CD2 LEU A 2 -0.756 5.181 0.971 1.00 13.10 C ATOM 0 H LEU A 2 1.824 2.498 -0.288 1.00 3.11 H new ATOM 0 HA LEU A 2 1.287 3.722 -2.926 1.00 15.42 H new ATOM 0 HB2 LEU A 2 0.594 5.659 -1.307 1.00 51.10 H new ATOM 0 HB3 LEU A 2 -0.500 4.321 -1.599 1.00 51.10 H new ATOM 0 HG LEU A 2 0.118 3.290 0.523 1.00 64.25 H new ATOM 0 HD11 LEU A 2 1.598 4.457 2.109 1.00 11.54 H new ATOM 0 HD12 LEU A 2 2.458 3.994 0.622 1.00 11.54 H new ATOM 0 HD13 LEU A 2 1.953 5.683 0.868 1.00 11.54 H new ATOM 0 HD21 LEU A 2 -0.810 4.991 2.043 1.00 13.10 H new ATOM 0 HD22 LEU A 2 -0.549 6.237 0.800 1.00 13.10 H new ATOM 0 HD23 LEU A 2 -1.707 4.918 0.507 1.00 13.10 H new ATOM 44 N TYR A 3 3.946 4.041 -2.293 1.00 62.42 N ATOM 45 CA TYR A 3 5.248 4.697 -2.288 1.00 64.44 C ATOM 46 C TYR A 3 6.003 4.419 -3.585 1.00 51.21 C ATOM 47 O TYR A 3 6.353 3.277 -3.880 1.00 63.51 O ATOM 48 CB TYR A 3 6.077 4.224 -1.092 1.00 55.13 C ATOM 49 CG TYR A 3 6.209 2.721 -1.004 1.00 30.54 C ATOM 50 CD1 TYR A 3 7.139 2.039 -1.779 1.00 72.31 C ATOM 51 CD2 TYR A 3 5.404 1.982 -0.145 1.00 61.34 C ATOM 52 CE1 TYR A 3 7.263 0.665 -1.702 1.00 60.11 C ATOM 53 CE2 TYR A 3 5.522 0.608 -0.061 1.00 4.02 C ATOM 54 CZ TYR A 3 6.453 -0.046 -0.841 1.00 40.21 C ATOM 55 OH TYR A 3 6.573 -1.414 -0.761 1.00 30.33 O ATOM 0 H TYR A 3 3.949 3.102 -2.691 1.00 62.42 H new ATOM 0 HA TYR A 3 5.084 5.772 -2.206 1.00 64.44 H new ATOM 0 HB2 TYR A 3 7.072 4.665 -1.153 1.00 55.13 H new ATOM 0 HB3 TYR A 3 5.620 4.595 -0.174 1.00 55.13 H new ATOM 0 HD1 TYR A 3 7.776 2.592 -2.453 1.00 72.31 H new ATOM 0 HD2 TYR A 3 4.674 2.490 0.467 1.00 61.34 H new ATOM 0 HE1 TYR A 3 7.990 0.150 -2.313 1.00 60.11 H new ATOM 0 HE2 TYR A 3 4.889 0.049 0.612 1.00 4.02 H new ATOM 0 HH TYR A 3 5.931 -1.761 -0.107 1.00 30.33 H new ATOM 65 N ARG A 4 6.250 5.474 -4.355 1.00 61.33 N ATOM 66 CA ARG A 4 6.962 5.345 -5.621 1.00 4.32 C ATOM 67 C ARG A 4 8.456 5.137 -5.386 1.00 14.35 C ATOM 68 O ARG A 4 9.290 5.735 -6.065 1.00 3.43 O ATOM 69 CB ARG A 4 6.740 6.588 -6.484 1.00 55.24 C ATOM 70 CG ARG A 4 7.367 7.848 -5.912 1.00 3.45 C ATOM 71 CD ARG A 4 6.396 9.018 -5.941 1.00 74.22 C ATOM 72 NE ARG A 4 6.587 9.917 -4.806 1.00 54.05 N ATOM 73 CZ ARG A 4 7.603 10.766 -4.705 1.00 11.33 C ATOM 74 NH1 ARG A 4 8.515 10.832 -5.665 1.00 11.01 N ATOM 75 NH2 ARG A 4 7.708 11.553 -3.641 1.00 62.41 N ATOM 0 H ARG A 4 5.968 6.427 -4.125 1.00 61.33 H new ATOM 0 HA ARG A 4 6.568 4.473 -6.143 1.00 4.32 H new ATOM 0 HB2 ARG A 4 7.150 6.408 -7.478 1.00 55.24 H new ATOM 0 HB3 ARG A 4 5.669 6.749 -6.605 1.00 55.24 H new ATOM 0 HG2 ARG A 4 7.685 7.664 -4.886 1.00 3.45 H new ATOM 0 HG3 ARG A 4 8.261 8.102 -6.482 1.00 3.45 H new ATOM 0 HD2 ARG A 4 6.526 9.574 -6.869 1.00 74.22 H new ATOM 0 HD3 ARG A 4 5.373 8.640 -5.936 1.00 74.22 H new ATOM 0 HE ARG A 4 5.903 9.891 -4.050 1.00 54.05 H new ATOM 0 HH11 ARG A 4 8.437 10.229 -6.484 1.00 11.01 H new ATOM 0 HH12 ARG A 4 9.294 11.485 -5.584 1.00 11.01 H new ATOM 0 HH21 ARG A 4 7.008 11.506 -2.901 1.00 62.41 H new ATOM 0 HH22 ARG A 4 8.489 12.205 -3.564 1.00 62.41 H new ATOM 89 N ARG A 5 8.784 4.286 -4.419 1.00 42.31 N ATOM 90 CA ARG A 5 10.176 4.001 -4.093 1.00 63.11 C ATOM 91 C ARG A 5 10.814 3.115 -5.159 1.00 73.42 C ATOM 92 O ARG A 5 11.919 3.387 -5.628 1.00 10.44 O ATOM 93 CB ARG A 5 10.273 3.322 -2.726 1.00 2.14 C ATOM 94 CG ARG A 5 10.182 1.806 -2.790 1.00 42.32 C ATOM 95 CD ARG A 5 10.244 1.185 -1.404 1.00 23.23 C ATOM 96 NE ARG A 5 11.608 1.145 -0.882 1.00 71.03 N ATOM 97 CZ ARG A 5 11.916 0.717 0.337 1.00 43.12 C ATOM 98 NH1 ARG A 5 10.963 0.294 1.156 1.00 51.35 N ATOM 99 NH2 ARG A 5 13.181 0.711 0.739 1.00 12.00 N ATOM 0 H ARG A 5 8.105 3.782 -3.848 1.00 42.31 H new ATOM 0 HA ARG A 5 10.716 4.947 -4.061 1.00 63.11 H new ATOM 0 HB2 ARG A 5 11.217 3.601 -2.257 1.00 2.14 H new ATOM 0 HB3 ARG A 5 9.475 3.699 -2.086 1.00 2.14 H new ATOM 0 HG2 ARG A 5 9.251 1.517 -3.278 1.00 42.32 H new ATOM 0 HG3 ARG A 5 10.997 1.417 -3.401 1.00 42.32 H new ATOM 0 HD2 ARG A 5 9.612 1.755 -0.723 1.00 23.23 H new ATOM 0 HD3 ARG A 5 9.841 0.173 -1.442 1.00 23.23 H new ATOM 0 HE ARG A 5 12.365 1.463 -1.487 1.00 71.03 H new ATOM 0 HH11 ARG A 5 9.990 0.297 0.851 1.00 51.35 H new ATOM 0 HH12 ARG A 5 11.203 -0.034 2.091 1.00 51.35 H new ATOM 0 HH21 ARG A 5 13.917 1.035 0.112 1.00 12.00 H new ATOM 0 HH22 ARG A 5 13.417 0.382 1.675 1.00 12.00 H new ATOM 113 N ARG A 6 10.109 2.053 -5.537 1.00 63.21 N ATOM 114 CA ARG A 6 10.607 1.126 -6.546 1.00 71.42 C ATOM 115 C ARG A 6 10.330 1.652 -7.952 1.00 30.45 C ATOM 116 O ARG A 6 11.253 1.875 -8.735 1.00 71.12 O ATOM 117 CB ARG A 6 9.961 -0.250 -6.368 1.00 41.33 C ATOM 118 CG ARG A 6 9.641 -0.590 -4.922 1.00 24.01 C ATOM 119 CD ARG A 6 9.434 -2.085 -4.734 1.00 2.20 C ATOM 120 NE ARG A 6 10.294 -2.629 -3.687 1.00 30.25 N ATOM 121 CZ ARG A 6 11.567 -2.956 -3.877 1.00 5.41 C ATOM 122 NH1 ARG A 6 12.126 -2.793 -5.068 1.00 70.13 N ATOM 123 NH2 ARG A 6 12.285 -3.445 -2.874 1.00 61.40 N ATOM 0 H ARG A 6 9.192 1.814 -5.160 1.00 63.21 H new ATOM 0 HA ARG A 6 11.685 1.033 -6.417 1.00 71.42 H new ATOM 0 HB2 ARG A 6 9.042 -0.289 -6.953 1.00 41.33 H new ATOM 0 HB3 ARG A 6 10.629 -1.011 -6.772 1.00 41.33 H new ATOM 0 HG2 ARG A 6 10.453 -0.250 -4.279 1.00 24.01 H new ATOM 0 HG3 ARG A 6 8.743 -0.055 -4.611 1.00 24.01 H new ATOM 0 HD2 ARG A 6 8.391 -2.278 -4.483 1.00 2.20 H new ATOM 0 HD3 ARG A 6 9.636 -2.600 -5.673 1.00 2.20 H new ATOM 0 HE ARG A 6 9.895 -2.765 -2.758 1.00 30.25 H new ATOM 0 HH11 ARG A 6 11.578 -2.416 -5.841 1.00 70.13 H new ATOM 0 HH12 ARG A 6 13.104 -3.045 -5.211 1.00 70.13 H new ATOM 0 HH21 ARG A 6 11.859 -3.570 -1.956 1.00 61.40 H new ATOM 0 HH22 ARG A 6 13.263 -3.696 -3.021 1.00 61.40 H new ATOM 137 N PHE A 7 9.053 1.847 -8.264 1.00 21.23 N ATOM 138 CA PHE A 7 8.654 2.345 -9.575 1.00 21.11 C ATOM 139 C PHE A 7 7.613 3.452 -9.442 1.00 53.32 C ATOM 140 O PHE A 7 7.937 4.637 -9.517 1.00 42.42 O ATOM 141 CB PHE A 7 8.096 1.205 -10.429 1.00 64.51 C ATOM 142 CG PHE A 7 6.921 0.508 -9.805 1.00 62.43 C ATOM 143 CD1 PHE A 7 6.972 0.079 -8.489 1.00 22.51 C ATOM 144 CD2 PHE A 7 5.766 0.281 -10.536 1.00 13.24 C ATOM 145 CE1 PHE A 7 5.892 -0.563 -7.912 1.00 3.24 C ATOM 146 CE2 PHE A 7 4.683 -0.359 -9.964 1.00 34.14 C ATOM 147 CZ PHE A 7 4.746 -0.783 -8.650 1.00 44.34 C ATOM 0 H PHE A 7 8.277 1.668 -7.627 1.00 21.23 H new ATOM 0 HA PHE A 7 9.537 2.757 -10.064 1.00 21.11 H new ATOM 0 HB2 PHE A 7 7.799 1.601 -11.400 1.00 64.51 H new ATOM 0 HB3 PHE A 7 8.886 0.477 -10.610 1.00 64.51 H new ATOM 0 HD1 PHE A 7 7.866 0.248 -7.907 1.00 22.51 H new ATOM 0 HD2 PHE A 7 5.712 0.608 -11.564 1.00 13.24 H new ATOM 0 HE1 PHE A 7 5.945 -0.892 -6.885 1.00 3.24 H new ATOM 0 HE2 PHE A 7 3.788 -0.528 -10.544 1.00 34.14 H new ATOM 0 HZ PHE A 7 3.901 -1.285 -8.202 1.00 44.34 H new ATOM 157 N VAL A 8 6.359 3.057 -9.245 1.00 30.20 N ATOM 158 CA VAL A 8 5.269 4.014 -9.101 1.00 50.52 C ATOM 159 C VAL A 8 4.385 3.666 -7.909 1.00 3.32 C ATOM 160 O VAL A 8 3.332 4.271 -7.705 1.00 63.30 O ATOM 161 CB VAL A 8 4.400 4.070 -10.372 1.00 13.25 C ATOM 162 CG1 VAL A 8 4.995 3.196 -11.465 1.00 34.33 C ATOM 163 CG2 VAL A 8 2.972 3.649 -10.058 1.00 51.14 C ATOM 0 H VAL A 8 6.073 2.080 -9.181 1.00 30.20 H new ATOM 0 HA VAL A 8 5.725 4.991 -8.938 1.00 50.52 H new ATOM 0 HB VAL A 8 4.381 5.098 -10.734 1.00 13.25 H new ATOM 0 HG11 VAL A 8 4.367 3.248 -12.355 1.00 34.33 H new ATOM 0 HG12 VAL A 8 5.998 3.548 -11.707 1.00 34.33 H new ATOM 0 HG13 VAL A 8 5.047 2.164 -11.118 1.00 34.33 H new ATOM 0 HG21 VAL A 8 2.371 3.694 -10.966 1.00 51.14 H new ATOM 0 HG22 VAL A 8 2.970 2.630 -9.672 1.00 51.14 H new ATOM 0 HG23 VAL A 8 2.551 4.321 -9.311 1.00 51.14 H new ATOM 173 N VAL A 9 4.821 2.687 -7.122 1.00 40.40 N ATOM 174 CA VAL A 9 4.071 2.259 -5.948 1.00 34.03 C ATOM 175 C VAL A 9 3.546 3.457 -5.164 1.00 31.43 C ATOM 176 O VAL A 9 2.802 3.301 -4.197 1.00 14.13 O ATOM 177 CB VAL A 9 4.935 1.388 -5.016 1.00 53.33 C ATOM 178 CG1 VAL A 9 4.441 -0.050 -5.019 1.00 74.34 C ATOM 179 CG2 VAL A 9 6.398 1.459 -5.427 1.00 53.01 C ATOM 0 H VAL A 9 5.690 2.176 -7.277 1.00 40.40 H new ATOM 0 HA VAL A 9 3.230 1.667 -6.309 1.00 34.03 H new ATOM 0 HB VAL A 9 4.847 1.774 -4.001 1.00 53.33 H new ATOM 0 HG11 VAL A 9 5.063 -0.650 -4.355 1.00 74.34 H new ATOM 0 HG12 VAL A 9 3.408 -0.080 -4.673 1.00 74.34 H new ATOM 0 HG13 VAL A 9 4.497 -0.452 -6.031 1.00 74.34 H new ATOM 0 HG21 VAL A 9 6.994 0.838 -4.758 1.00 53.01 H new ATOM 0 HG22 VAL A 9 6.506 1.099 -6.450 1.00 53.01 H new ATOM 0 HG23 VAL A 9 6.743 2.491 -5.368 1.00 53.01 H new ATOM 189 N GLY A 10 3.939 4.654 -5.588 1.00 64.45 N ATOM 190 CA GLY A 10 3.499 5.861 -4.915 1.00 51.42 C ATOM 191 C GLY A 10 2.057 5.776 -4.456 1.00 53.23 C ATOM 192 O GLY A 10 1.660 6.449 -3.505 1.00 4.14 O ATOM 0 H GLY A 10 4.555 4.809 -6.386 1.00 64.45 H new ATOM 0 HA2 GLY A 10 4.141 6.048 -4.054 1.00 51.42 H new ATOM 0 HA3 GLY A 10 3.613 6.711 -5.588 1.00 51.42 H new ATOM 196 N ARG A 11 1.269 4.948 -5.135 1.00 43.32 N ATOM 197 CA ARG A 11 -0.138 4.780 -4.794 1.00 0.15 C ATOM 198 C ARG A 11 -0.475 3.306 -4.586 1.00 42.45 C ATOM 199 O ARG A 11 -0.930 2.628 -5.508 1.00 12.44 O ATOM 200 CB ARG A 11 -1.025 5.368 -5.892 1.00 73.45 C ATOM 201 CG ARG A 11 -0.396 5.317 -7.275 1.00 52.22 C ATOM 202 CD ARG A 11 -1.003 6.360 -8.201 1.00 64.35 C ATOM 203 NE ARG A 11 -2.296 5.935 -8.731 1.00 43.13 N ATOM 204 CZ ARG A 11 -2.951 6.590 -9.683 1.00 44.05 C ATOM 205 NH1 ARG A 11 -2.436 7.694 -10.208 1.00 22.41 N ATOM 206 NH2 ARG A 11 -4.123 6.141 -10.113 1.00 62.14 N ATOM 0 H ARG A 11 1.582 4.383 -5.925 1.00 43.32 H new ATOM 0 HA ARG A 11 -0.326 5.313 -3.862 1.00 0.15 H new ATOM 0 HB2 ARG A 11 -1.971 4.827 -5.912 1.00 73.45 H new ATOM 0 HB3 ARG A 11 -1.256 6.404 -5.645 1.00 73.45 H new ATOM 0 HG2 ARG A 11 0.678 5.482 -7.194 1.00 52.22 H new ATOM 0 HG3 ARG A 11 -0.535 4.324 -7.703 1.00 52.22 H new ATOM 0 HD2 ARG A 11 -1.124 7.299 -7.660 1.00 64.35 H new ATOM 0 HD3 ARG A 11 -0.319 6.554 -9.027 1.00 64.35 H new ATOM 0 HE ARG A 11 -2.719 5.089 -8.349 1.00 43.13 H new ATOM 0 HH11 ARG A 11 -1.535 8.042 -9.881 1.00 22.41 H new ATOM 0 HH12 ARG A 11 -2.941 8.195 -10.939 1.00 22.41 H new ATOM 0 HH21 ARG A 11 -4.522 5.292 -9.712 1.00 62.14 H new ATOM 0 HH22 ARG A 11 -4.625 6.645 -10.844 1.00 62.14 H new TER 220 ARG A 11