USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 73 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+ -128:sc= -0.382 (180deg=-2.5!) USER MOD Single : A 6 SER OG : rot 180:sc= 0.0128 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.998 -0.902 0.549 1.00 24.15 N ATOM 2 CA ARG A 1 2.482 -0.492 -0.763 1.00 41.22 C ATOM 3 C ARG A 1 3.266 -1.618 -1.430 1.00 72.34 C ATOM 4 O ARG A 1 4.485 -1.551 -1.588 1.00 0.21 O ATOM 5 CB ARG A 1 3.363 0.753 -0.640 1.00 32.03 C ATOM 6 CG ARG A 1 2.656 1.939 -0.004 1.00 34.30 C ATOM 7 CD ARG A 1 1.773 2.665 -1.008 1.00 23.45 C ATOM 8 NE ARG A 1 0.478 3.026 -0.437 1.00 62.53 N ATOM 9 CZ ARG A 1 0.308 4.017 0.430 1.00 54.43 C ATOM 10 NH1 ARG A 1 1.345 4.743 0.824 1.00 54.52 N ATOM 11 NH2 ARG A 1 -0.902 4.285 0.904 1.00 34.10 N ATOM 0 H1 ARG A 1 0.976 -0.721 0.614 1.00 24.15 H new ATOM 0 H2 ARG A 1 2.179 -1.917 0.684 1.00 24.15 H new ATOM 0 H3 ARG A 1 2.493 -0.361 1.286 1.00 24.15 H new ATOM 0 HA ARG A 1 1.617 -0.257 -1.383 1.00 41.22 H new ATOM 0 HB2 ARG A 1 4.245 0.507 -0.049 1.00 32.03 H new ATOM 0 HB3 ARG A 1 3.714 1.039 -1.632 1.00 32.03 H new ATOM 0 HG2 ARG A 1 2.050 1.596 0.834 1.00 34.30 H new ATOM 0 HG3 ARG A 1 3.395 2.631 0.400 1.00 34.30 H new ATOM 0 HD2 ARG A 1 2.281 3.566 -1.353 1.00 23.45 H new ATOM 0 HD3 ARG A 1 1.620 2.031 -1.881 1.00 23.45 H new ATOM 0 HE ARG A 1 -0.341 2.487 -0.720 1.00 62.53 H new ATOM 0 HH11 ARG A 1 2.276 4.541 0.461 1.00 54.52 H new ATOM 0 HH12 ARG A 1 1.211 5.504 1.490 1.00 54.52 H new ATOM 0 HH21 ARG A 1 -1.702 3.729 0.602 1.00 34.10 H new ATOM 0 HH22 ARG A 1 -1.032 5.047 1.570 1.00 34.10 H new ATOM 25 N PRO A 2 2.551 -2.680 -1.832 1.00 11.13 N ATOM 26 CA PRO A 2 3.159 -3.841 -2.488 1.00 73.21 C ATOM 27 C PRO A 2 3.653 -3.519 -3.894 1.00 62.42 C ATOM 28 O PRO A 2 3.340 -2.474 -4.464 1.00 45.21 O ATOM 29 CB PRO A 2 2.015 -4.857 -2.543 1.00 54.40 C ATOM 30 CG PRO A 2 0.774 -4.032 -2.519 1.00 4.33 C ATOM 31 CD PRO A 2 1.094 -2.828 -1.676 1.00 61.00 C ATOM 0 HA PRO A 2 4.039 -4.198 -1.952 1.00 73.21 H new ATOM 0 HB2 PRO A 2 2.069 -5.465 -3.446 1.00 54.40 H new ATOM 0 HB3 PRO A 2 2.052 -5.541 -1.695 1.00 54.40 H new ATOM 0 HG2 PRO A 2 0.482 -3.736 -3.527 1.00 4.33 H new ATOM 0 HG3 PRO A 2 -0.060 -4.593 -2.097 1.00 4.33 H new ATOM 0 HD2 PRO A 2 0.561 -1.942 -2.022 1.00 61.00 H new ATOM 0 HD3 PRO A 2 0.815 -2.982 -0.634 1.00 61.00 H new ATOM 39 N PRO A 3 4.444 -4.438 -4.469 1.00 54.11 N ATOM 40 CA PRO A 3 4.997 -4.274 -5.817 1.00 22.15 C ATOM 41 C PRO A 3 3.928 -4.375 -6.899 1.00 13.42 C ATOM 42 O PRO A 3 2.998 -5.173 -6.794 1.00 15.22 O ATOM 43 CB PRO A 3 5.989 -5.434 -5.936 1.00 3.22 C ATOM 44 CG PRO A 3 5.483 -6.465 -4.987 1.00 11.41 C ATOM 45 CD PRO A 3 4.857 -5.707 -3.848 1.00 64.42 C ATOM 0 HA PRO A 3 5.449 -3.292 -5.955 1.00 22.15 H new ATOM 0 HB2 PRO A 3 6.027 -5.819 -6.955 1.00 3.22 H new ATOM 0 HB3 PRO A 3 7.000 -5.119 -5.676 1.00 3.22 H new ATOM 0 HG2 PRO A 3 4.754 -7.116 -5.470 1.00 11.41 H new ATOM 0 HG3 PRO A 3 6.294 -7.102 -4.633 1.00 11.41 H new ATOM 0 HD2 PRO A 3 4.007 -6.244 -3.427 1.00 64.42 H new ATOM 0 HD3 PRO A 3 5.565 -5.545 -3.036 1.00 64.42 H new ATOM 53 N GLY A 4 4.067 -3.559 -7.940 1.00 20.22 N ATOM 54 CA GLY A 4 3.105 -3.573 -9.027 1.00 4.23 C ATOM 55 C GLY A 4 1.950 -2.620 -8.791 1.00 22.24 C ATOM 56 O GLY A 4 0.883 -2.767 -9.387 1.00 21.31 O ATOM 0 H GLY A 4 4.828 -2.889 -8.050 1.00 20.22 H new ATOM 0 HA2 GLY A 4 3.608 -3.306 -9.957 1.00 4.23 H new ATOM 0 HA3 GLY A 4 2.718 -4.584 -9.153 1.00 4.23 H new ATOM 60 N PHE A 5 2.162 -1.641 -7.917 1.00 75.31 N ATOM 61 CA PHE A 5 1.128 -0.662 -7.601 1.00 70.23 C ATOM 62 C PHE A 5 0.994 0.367 -8.720 1.00 35.20 C ATOM 63 O PHE A 5 1.980 0.748 -9.349 1.00 45.21 O ATOM 64 CB PHE A 5 1.449 0.042 -6.281 1.00 70.13 C ATOM 65 CG PHE A 5 0.228 0.437 -5.500 1.00 63.04 C ATOM 66 CD1 PHE A 5 -0.407 -0.476 -4.674 1.00 52.31 C ATOM 67 CD2 PHE A 5 -0.284 1.721 -5.593 1.00 41.10 C ATOM 68 CE1 PHE A 5 -1.531 -0.115 -3.954 1.00 25.32 C ATOM 69 CE2 PHE A 5 -1.406 2.087 -4.875 1.00 15.41 C ATOM 70 CZ PHE A 5 -2.031 1.168 -4.055 1.00 73.22 C ATOM 0 H PHE A 5 3.040 -1.505 -7.415 1.00 75.31 H new ATOM 0 HA PHE A 5 0.180 -1.191 -7.502 1.00 70.23 H new ATOM 0 HB2 PHE A 5 2.065 -0.616 -5.668 1.00 70.13 H new ATOM 0 HB3 PHE A 5 2.042 0.933 -6.488 1.00 70.13 H new ATOM 0 HD1 PHE A 5 -0.020 -1.481 -4.591 1.00 52.31 H new ATOM 0 HD2 PHE A 5 0.199 2.444 -6.234 1.00 41.10 H new ATOM 0 HE1 PHE A 5 -2.017 -0.836 -3.313 1.00 25.32 H new ATOM 0 HE2 PHE A 5 -1.794 3.092 -4.955 1.00 15.41 H new ATOM 0 HZ PHE A 5 -2.909 1.452 -3.494 1.00 73.22 H new ATOM 80 N SER A 6 -0.235 0.811 -8.962 1.00 54.53 N ATOM 81 CA SER A 6 -0.501 1.793 -10.008 1.00 20.23 C ATOM 82 C SER A 6 -0.814 3.159 -9.404 1.00 22.51 C ATOM 83 O SER A 6 -1.172 3.281 -8.232 1.00 74.55 O ATOM 84 CB SER A 6 -1.666 1.332 -10.885 1.00 70.44 C ATOM 85 OG SER A 6 -2.453 0.359 -10.219 1.00 44.23 O ATOM 0 H SER A 6 -1.062 0.507 -8.449 1.00 54.53 H new ATOM 0 HA SER A 6 0.394 1.883 -10.623 1.00 20.23 H new ATOM 0 HB2 SER A 6 -2.287 2.188 -11.149 1.00 70.44 H new ATOM 0 HB3 SER A 6 -1.282 0.917 -11.817 1.00 70.44 H new ATOM 0 HG SER A 6 -3.192 0.082 -10.800 1.00 44.23 H new ATOM 91 N PRO A 7 -0.675 4.212 -10.222 1.00 51.14 N ATOM 92 CA PRO A 7 -0.938 5.589 -9.792 1.00 71.43 C ATOM 93 C PRO A 7 -2.421 5.847 -9.551 1.00 14.10 C ATOM 94 O PRO A 7 -3.279 5.263 -10.213 1.00 54.45 O ATOM 95 CB PRO A 7 -0.433 6.430 -10.967 1.00 61.11 C ATOM 96 CG PRO A 7 -0.525 5.526 -12.148 1.00 31.03 C ATOM 97 CD PRO A 7 -0.251 4.141 -11.631 1.00 34.42 C ATOM 0 HA PRO A 7 -0.451 5.820 -8.844 1.00 71.43 H new ATOM 0 HB2 PRO A 7 -1.042 7.324 -11.104 1.00 61.11 H new ATOM 0 HB3 PRO A 7 0.592 6.764 -10.803 1.00 61.11 H new ATOM 0 HG2 PRO A 7 -1.512 5.583 -12.607 1.00 31.03 H new ATOM 0 HG3 PRO A 7 0.199 5.808 -12.912 1.00 31.03 H new ATOM 0 HD2 PRO A 7 -0.814 3.388 -12.182 1.00 34.42 H new ATOM 0 HD3 PRO A 7 0.804 3.880 -11.721 1.00 34.42 H new ATOM 105 N PHE A 8 -2.717 6.726 -8.599 1.00 21.22 N ATOM 106 CA PHE A 8 -4.097 7.061 -8.270 1.00 14.23 C ATOM 107 C PHE A 8 -4.384 8.531 -8.560 1.00 41.55 C ATOM 108 O PHE A 8 -4.034 9.411 -7.773 1.00 31.42 O ATOM 109 CB PHE A 8 -4.382 6.756 -6.798 1.00 23.14 C ATOM 110 CG PHE A 8 -5.676 6.026 -6.576 1.00 3.32 C ATOM 111 CD1 PHE A 8 -6.646 6.549 -5.736 1.00 22.33 C ATOM 112 CD2 PHE A 8 -5.922 4.818 -7.207 1.00 62.31 C ATOM 113 CE1 PHE A 8 -7.838 5.880 -5.530 1.00 2.13 C ATOM 114 CE2 PHE A 8 -7.112 4.145 -7.005 1.00 70.23 C ATOM 115 CZ PHE A 8 -8.071 4.676 -6.165 1.00 23.14 C ATOM 0 H PHE A 8 -2.019 7.219 -8.042 1.00 21.22 H new ATOM 0 HA PHE A 8 -4.750 6.451 -8.894 1.00 14.23 H new ATOM 0 HB2 PHE A 8 -3.564 6.160 -6.394 1.00 23.14 H new ATOM 0 HB3 PHE A 8 -4.401 7.691 -6.239 1.00 23.14 H new ATOM 0 HD1 PHE A 8 -6.469 7.490 -5.237 1.00 22.33 H new ATOM 0 HD2 PHE A 8 -5.175 4.397 -7.864 1.00 62.31 H new ATOM 0 HE1 PHE A 8 -8.586 6.298 -4.873 1.00 2.13 H new ATOM 0 HE2 PHE A 8 -7.292 3.204 -7.504 1.00 70.23 H new ATOM 0 HZ PHE A 8 -9.001 4.151 -6.005 1.00 23.14 H new ATOM 125 N ARG A 9 -5.022 8.790 -9.697 1.00 50.22 N ATOM 126 CA ARG A 9 -5.354 10.153 -10.094 1.00 13.33 C ATOM 127 C ARG A 9 -6.677 10.191 -10.853 1.00 15.53 C ATOM 128 O ARG A 9 -7.157 11.261 -11.231 1.00 24.41 O ATOM 129 CB ARG A 9 -4.239 10.741 -10.961 1.00 35.11 C ATOM 130 CG ARG A 9 -3.205 11.527 -10.173 1.00 11.54 C ATOM 131 CD ARG A 9 -1.794 11.238 -10.661 1.00 53.30 C ATOM 132 NE ARG A 9 -0.782 11.686 -9.708 1.00 15.02 N ATOM 133 CZ ARG A 9 0.513 11.417 -9.830 1.00 54.44 C ATOM 134 NH1 ARG A 9 0.951 10.707 -10.861 1.00 1.24 N ATOM 135 NH2 ARG A 9 1.372 11.860 -8.922 1.00 22.14 N ATOM 0 H ARG A 9 -5.319 8.074 -10.359 1.00 50.22 H new ATOM 0 HA ARG A 9 -5.456 10.753 -9.190 1.00 13.33 H new ATOM 0 HB2 ARG A 9 -3.739 9.932 -11.493 1.00 35.11 H new ATOM 0 HB3 ARG A 9 -4.682 11.393 -11.714 1.00 35.11 H new ATOM 0 HG2 ARG A 9 -3.411 12.594 -10.263 1.00 11.54 H new ATOM 0 HG3 ARG A 9 -3.284 11.276 -9.115 1.00 11.54 H new ATOM 0 HD2 ARG A 9 -1.682 10.167 -10.832 1.00 53.30 H new ATOM 0 HD3 ARG A 9 -1.634 11.732 -11.619 1.00 53.30 H new ATOM 0 HE ARG A 9 -1.086 12.236 -8.905 1.00 15.02 H new ATOM 0 HH11 ARG A 9 0.293 10.366 -11.562 1.00 1.24 H new ATOM 0 HH12 ARG A 9 1.946 10.502 -10.953 1.00 1.24 H new ATOM 0 HH21 ARG A 9 1.038 12.408 -8.129 1.00 22.14 H new ATOM 0 HH22 ARG A 9 2.366 11.653 -9.017 1.00 22.14 H new TER 149 ARG A 9