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+ -126:sc= -0.229 (180deg=-1.89!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.372 -0.094 0.084 1.00 51.52 N ATOM 2 CA ARG A 1 2.691 0.130 -1.321 1.00 60.41 C ATOM 3 C ARG A 1 3.412 -1.078 -1.913 1.00 51.13 C ATOM 4 O ARG A 1 4.596 -1.024 -2.245 1.00 3.41 O ATOM 5 CB ARG A 1 3.557 1.381 -1.477 1.00 21.01 C ATOM 6 CG ARG A 1 2.867 2.659 -1.028 1.00 24.21 C ATOM 7 CD ARG A 1 3.004 3.760 -2.067 1.00 55.24 C ATOM 8 NE ARG A 1 1.761 3.974 -2.804 1.00 52.12 N ATOM 9 CZ ARG A 1 0.722 4.643 -2.315 1.00 63.33 C ATOM 10 NH1 ARG A 1 0.777 5.160 -1.096 1.00 24.03 N ATOM 11 NH2 ARG A 1 -0.374 4.795 -3.047 1.00 11.31 N ATOM 0 H1 ARG A 1 1.355 0.060 0.238 1.00 51.52 H new ATOM 0 H2 ARG A 1 2.618 -1.070 0.344 1.00 51.52 H new ATOM 0 H3 ARG A 1 2.915 0.569 0.673 1.00 51.52 H new ATOM 0 HA ARG A 1 1.756 0.275 -1.862 1.00 60.41 H new ATOM 0 HB2 ARG A 1 4.474 1.252 -0.902 1.00 21.01 H new ATOM 0 HB3 ARG A 1 3.848 1.483 -2.522 1.00 21.01 H new ATOM 0 HG2 ARG A 1 1.811 2.459 -0.845 1.00 24.21 H new ATOM 0 HG3 ARG A 1 3.296 2.993 -0.083 1.00 24.21 H new ATOM 0 HD2 ARG A 1 3.299 4.687 -1.576 1.00 55.24 H new ATOM 0 HD3 ARG A 1 3.800 3.502 -2.766 1.00 55.24 H new ATOM 0 HE ARG A 1 1.686 3.589 -3.746 1.00 52.12 H new ATOM 0 HH11 ARG A 1 1.618 5.045 -0.531 1.00 24.03 H new ATOM 0 HH12 ARG A 1 -0.022 5.673 -0.723 1.00 24.03 H new ATOM 0 HH21 ARG A 1 -0.419 4.398 -3.986 1.00 11.31 H new ATOM 0 HH22 ARG A 1 -1.171 5.309 -2.671 1.00 11.31 H new ATOM 25 N PRO A 2 2.682 -2.195 -2.049 1.00 61.03 N ATOM 26 CA PRO A 2 3.231 -3.437 -2.602 1.00 1.14 C ATOM 27 C PRO A 2 3.523 -3.328 -4.094 1.00 74.44 C ATOM 28 O PRO A 2 3.105 -2.385 -4.766 1.00 53.10 O ATOM 29 CB PRO A 2 2.121 -4.460 -2.346 1.00 43.24 C ATOM 30 CG PRO A 2 0.871 -3.653 -2.276 1.00 1.41 C ATOM 31 CD PRO A 2 1.264 -2.332 -1.675 1.00 5.42 C ATOM 0 HA PRO A 2 4.185 -3.700 -2.145 1.00 1.14 H new ATOM 0 HB2 PRO A 2 2.071 -5.199 -3.146 1.00 43.24 H new ATOM 0 HB3 PRO A 2 2.292 -5.006 -1.418 1.00 43.24 H new ATOM 0 HG2 PRO A 2 0.438 -3.517 -3.267 1.00 1.41 H new ATOM 0 HG3 PRO A 2 0.118 -4.151 -1.665 1.00 1.41 H new ATOM 0 HD2 PRO A 2 0.663 -1.515 -2.073 1.00 5.42 H new ATOM 0 HD3 PRO A 2 1.132 -2.327 -0.593 1.00 5.42 H new ATOM 39 N PRO A 3 4.256 -4.316 -4.628 1.00 62.33 N ATOM 40 CA PRO A 3 4.619 -4.355 -6.048 1.00 52.51 C ATOM 41 C PRO A 3 3.417 -4.629 -6.946 1.00 43.01 C ATOM 42 O PRO A 3 2.514 -5.379 -6.579 1.00 20.12 O ATOM 43 CB PRO A 3 5.620 -5.509 -6.127 1.00 65.34 C ATOM 44 CG PRO A 3 5.277 -6.388 -4.975 1.00 25.25 C ATOM 45 CD PRO A 3 4.788 -5.472 -3.887 1.00 73.40 C ATOM 0 HA PRO A 3 5.020 -3.402 -6.393 1.00 52.51 H new ATOM 0 HB2 PRO A 3 5.533 -6.044 -7.073 1.00 65.34 H new ATOM 0 HB3 PRO A 3 6.646 -5.148 -6.058 1.00 65.34 H new ATOM 0 HG2 PRO A 3 4.509 -7.111 -5.251 1.00 25.25 H new ATOM 0 HG3 PRO A 3 6.147 -6.956 -4.645 1.00 25.25 H new ATOM 0 HD2 PRO A 3 4.019 -5.947 -3.277 1.00 73.40 H new ATOM 0 HD3 PRO A 3 5.594 -5.181 -3.214 1.00 73.40 H new ATOM 53 N GLY A 4 3.414 -4.016 -8.126 1.00 73.11 N ATOM 54 CA GLY A 4 2.318 -4.208 -9.058 1.00 41.22 C ATOM 55 C GLY A 4 1.243 -3.148 -8.915 1.00 63.55 C ATOM 56 O GLY A 4 0.467 -2.913 -9.841 1.00 75.12 O ATOM 0 H GLY A 4 4.150 -3.390 -8.453 1.00 73.11 H new ATOM 0 HA2 GLY A 4 2.705 -4.194 -10.077 1.00 41.22 H new ATOM 0 HA3 GLY A 4 1.877 -5.192 -8.898 1.00 41.22 H new ATOM 60 N PHE A 5 1.197 -2.508 -7.752 1.00 34.32 N ATOM 61 CA PHE A 5 0.207 -1.470 -7.490 1.00 11.22 C ATOM 62 C PHE A 5 0.611 -0.155 -8.149 1.00 40.44 C ATOM 63 O PHE A 5 1.796 0.164 -8.250 1.00 31.33 O ATOM 64 CB PHE A 5 0.037 -1.266 -5.983 1.00 33.51 C ATOM 65 CG PHE A 5 -1.337 -1.610 -5.483 1.00 54.01 C ATOM 66 CD1 PHE A 5 -2.272 -0.615 -5.248 1.00 55.14 C ATOM 67 CD2 PHE A 5 -1.694 -2.928 -5.247 1.00 62.15 C ATOM 68 CE1 PHE A 5 -3.538 -0.928 -4.789 1.00 10.42 C ATOM 69 CE2 PHE A 5 -2.958 -3.247 -4.788 1.00 42.23 C ATOM 70 CZ PHE A 5 -3.881 -2.245 -4.558 1.00 24.35 C ATOM 0 H PHE A 5 1.833 -2.690 -6.976 1.00 34.32 H new ATOM 0 HA PHE A 5 -0.743 -1.793 -7.916 1.00 11.22 H new ATOM 0 HB2 PHE A 5 0.770 -1.877 -5.457 1.00 33.51 H new ATOM 0 HB3 PHE A 5 0.254 -0.226 -5.738 1.00 33.51 H new ATOM 0 HD1 PHE A 5 -2.009 0.417 -5.425 1.00 55.14 H new ATOM 0 HD2 PHE A 5 -0.976 -3.715 -5.424 1.00 62.15 H new ATOM 0 HE1 PHE A 5 -4.258 -0.143 -4.611 1.00 10.42 H new ATOM 0 HE2 PHE A 5 -3.224 -4.278 -4.609 1.00 42.23 H new ATOM 0 HZ PHE A 5 -4.869 -2.492 -4.198 1.00 24.35 H new ATOM 80 N SER A 6 -0.383 0.605 -8.598 1.00 41.33 N ATOM 81 CA SER A 6 -0.132 1.884 -9.253 1.00 0.14 C ATOM 82 C SER A 6 -0.561 3.044 -8.360 1.00 12.52 C ATOM 83 O SER A 6 -1.352 2.886 -7.429 1.00 43.04 O ATOM 84 CB SER A 6 -0.874 1.952 -10.588 1.00 75.25 C ATOM 85 OG SER A 6 -2.037 2.755 -10.485 1.00 53.15 O ATOM 0 H SER A 6 -1.369 0.357 -8.520 1.00 41.33 H new ATOM 0 HA SER A 6 0.939 1.966 -9.437 1.00 0.14 H new ATOM 0 HB2 SER A 6 -0.214 2.359 -11.354 1.00 75.25 H new ATOM 0 HB3 SER A 6 -1.150 0.947 -10.906 1.00 75.25 H new ATOM 0 HG SER A 6 -2.493 2.784 -11.352 1.00 53.15 H new ATOM 91 N PRO A 7 -0.028 4.241 -8.649 1.00 23.23 N ATOM 92 CA PRO A 7 -0.341 5.452 -7.885 1.00 4.30 C ATOM 93 C PRO A 7 -1.772 5.927 -8.111 1.00 71.51 C ATOM 94 O PRO A 7 -2.292 5.855 -9.225 1.00 21.21 O ATOM 95 CB PRO A 7 0.655 6.481 -8.427 1.00 63.52 C ATOM 96 CG PRO A 7 0.981 6.004 -9.801 1.00 3.44 C ATOM 97 CD PRO A 7 0.921 4.503 -9.744 1.00 25.05 C ATOM 0 HA PRO A 7 -0.263 5.287 -6.810 1.00 4.30 H new ATOM 0 HB2 PRO A 7 0.220 7.480 -8.447 1.00 63.52 H new ATOM 0 HB3 PRO A 7 1.548 6.534 -7.804 1.00 63.52 H new ATOM 0 HG2 PRO A 7 0.270 6.395 -10.529 1.00 3.44 H new ATOM 0 HG3 PRO A 7 1.970 6.344 -10.107 1.00 3.44 H new ATOM 0 HD2 PRO A 7 0.574 4.079 -10.686 1.00 25.05 H new ATOM 0 HD3 PRO A 7 1.900 4.069 -9.540 1.00 25.05 H new ATOM 105 N PHE A 8 -2.405 6.412 -7.048 1.00 23.32 N ATOM 106 CA PHE A 8 -3.777 6.898 -7.131 1.00 32.44 C ATOM 107 C PHE A 8 -3.882 8.324 -6.598 1.00 73.41 C ATOM 108 O PHE A 8 -4.129 8.538 -5.411 1.00 74.32 O ATOM 109 CB PHE A 8 -4.715 5.978 -6.346 1.00 24.44 C ATOM 110 CG PHE A 8 -5.550 5.087 -7.219 1.00 74.34 C ATOM 111 CD1 PHE A 8 -6.912 5.305 -7.353 1.00 31.23 C ATOM 112 CD2 PHE A 8 -4.974 4.031 -7.907 1.00 73.32 C ATOM 113 CE1 PHE A 8 -7.684 4.487 -8.156 1.00 72.03 C ATOM 114 CE2 PHE A 8 -5.741 3.210 -8.712 1.00 72.05 C ATOM 115 CZ PHE A 8 -7.098 3.438 -8.836 1.00 61.42 C ATOM 0 H PHE A 8 -1.989 6.479 -6.119 1.00 23.32 H new ATOM 0 HA PHE A 8 -4.073 6.898 -8.180 1.00 32.44 H new ATOM 0 HB2 PHE A 8 -4.123 5.360 -5.670 1.00 24.44 H new ATOM 0 HB3 PHE A 8 -5.374 6.587 -5.727 1.00 24.44 H new ATOM 0 HD1 PHE A 8 -7.376 6.124 -6.823 1.00 31.23 H new ATOM 0 HD2 PHE A 8 -3.914 3.847 -7.813 1.00 73.32 H new ATOM 0 HE1 PHE A 8 -8.744 4.668 -8.251 1.00 72.03 H new ATOM 0 HE2 PHE A 8 -5.280 2.391 -9.244 1.00 72.05 H new ATOM 0 HZ PHE A 8 -7.699 2.797 -9.464 1.00 61.42 H new ATOM 125 N ARG A 9 -3.692 9.295 -7.484 1.00 51.45 N ATOM 126 CA ARG A 9 -3.763 10.701 -7.104 1.00 55.03 C ATOM 127 C ARG A 9 -5.179 11.077 -6.675 1.00 24.00 C ATOM 128 O ARG A 9 -5.574 12.240 -6.757 1.00 31.05 O ATOM 129 CB ARG A 9 -3.319 11.589 -8.268 1.00 11.31 C ATOM 130 CG ARG A 9 -1.816 11.590 -8.494 1.00 71.22 C ATOM 131 CD ARG A 9 -1.471 11.907 -9.941 1.00 23.22 C ATOM 132 NE ARG A 9 -1.219 13.331 -10.144 1.00 24.20 N ATOM 133 CZ ARG A 9 -0.953 13.868 -11.329 1.00 52.44 C ATOM 134 NH1 ARG A 9 -0.906 13.104 -12.412 1.00 0.31 N ATOM 135 NH2 ARG A 9 -0.735 15.173 -11.434 1.00 2.13 N ATOM 0 H ARG A 9 -3.488 9.134 -8.470 1.00 51.45 H new ATOM 0 HA ARG A 9 -3.092 10.858 -6.260 1.00 55.03 H new ATOM 0 HB2 ARG A 9 -3.815 11.254 -9.179 1.00 11.31 H new ATOM 0 HB3 ARG A 9 -3.651 12.610 -8.082 1.00 11.31 H new ATOM 0 HG2 ARG A 9 -1.349 12.324 -7.838 1.00 71.22 H new ATOM 0 HG3 ARG A 9 -1.406 10.616 -8.226 1.00 71.22 H new ATOM 0 HD2 ARG A 9 -0.590 11.337 -10.237 1.00 23.22 H new ATOM 0 HD3 ARG A 9 -2.289 11.588 -10.587 1.00 23.22 H new ATOM 0 HE ARG A 9 -1.249 13.947 -9.331 1.00 24.20 H new ATOM 0 HH11 ARG A 9 -1.074 12.101 -12.336 1.00 0.31 H new ATOM 0 HH12 ARG A 9 -0.701 13.520 -13.321 1.00 0.31 H new ATOM 0 HH21 ARG A 9 -0.772 15.765 -10.604 1.00 2.13 H new ATOM 0 HH22 ARG A 9 -0.531 15.584 -12.345 1.00 2.13 H new TER 149 ARG A 9