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+ -119:sc= -0.196 (180deg=-1.62!) USER MOD Single : A 6 SER OG : rot 180:sc= -0.239 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.284 0.962 -0.552 1.00 73.31 N ATOM 2 CA ARG A 1 1.710 0.946 -1.946 1.00 71.22 C ATOM 3 C ARG A 1 2.541 -0.298 -2.247 1.00 31.24 C ATOM 4 O ARG A 1 3.750 -0.229 -2.466 1.00 43.21 O ATOM 5 CB ARG A 1 2.519 2.203 -2.269 1.00 5.14 C ATOM 6 CG ARG A 1 1.661 3.429 -2.536 1.00 31.54 C ATOM 7 CD ARG A 1 1.761 4.437 -1.402 1.00 23.13 C ATOM 8 NE ARG A 1 2.778 5.452 -1.661 1.00 3.42 N ATOM 9 CZ ARG A 1 2.917 6.555 -0.934 1.00 5.43 C ATOM 10 NH1 ARG A 1 2.109 6.784 0.092 1.00 21.51 N ATOM 11 NH2 ARG A 1 3.867 7.433 -1.232 1.00 24.41 N ATOM 0 H1 ARG A 1 0.245 0.953 -0.506 1.00 73.31 H new ATOM 0 H2 ARG A 1 1.659 0.123 -0.065 1.00 73.31 H new ATOM 0 H3 ARG A 1 1.644 1.821 -0.089 1.00 73.31 H new ATOM 0 HA ARG A 1 0.818 0.926 -2.572 1.00 71.22 H new ATOM 0 HB2 ARG A 1 3.192 2.415 -1.438 1.00 5.14 H new ATOM 0 HB3 ARG A 1 3.142 2.009 -3.142 1.00 5.14 H new ATOM 0 HG2 ARG A 1 1.974 3.897 -3.469 1.00 31.54 H new ATOM 0 HG3 ARG A 1 0.622 3.126 -2.664 1.00 31.54 H new ATOM 0 HD2 ARG A 1 0.794 4.920 -1.260 1.00 23.13 H new ATOM 0 HD3 ARG A 1 1.996 3.916 -0.474 1.00 23.13 H new ATOM 0 HE ARG A 1 3.417 5.306 -2.443 1.00 3.42 H new ATOM 0 HH11 ARG A 1 1.378 6.112 0.325 1.00 21.51 H new ATOM 0 HH12 ARG A 1 2.219 7.632 0.648 1.00 21.51 H new ATOM 0 HH21 ARG A 1 4.491 7.261 -2.020 1.00 24.41 H new ATOM 0 HH22 ARG A 1 3.973 8.280 -0.673 1.00 24.41 H new ATOM 25 N PRO A 2 1.879 -1.465 -2.256 1.00 55.53 N ATOM 26 CA PRO A 2 2.536 -2.746 -2.528 1.00 61.12 C ATOM 27 C PRO A 2 2.979 -2.873 -3.982 1.00 22.43 C ATOM 28 O PRO A 2 2.595 -2.084 -4.845 1.00 14.25 O ATOM 29 CB PRO A 2 1.451 -3.777 -2.208 1.00 14.21 C ATOM 30 CG PRO A 2 0.166 -3.047 -2.401 1.00 4.35 C ATOM 31 CD PRO A 2 0.436 -1.622 -2.003 1.00 44.21 C ATOM 0 HA PRO A 2 3.446 -2.869 -1.941 1.00 61.12 H new ATOM 0 HB2 PRO A 2 1.519 -4.641 -2.869 1.00 14.21 H new ATOM 0 HB3 PRO A 2 1.546 -4.148 -1.188 1.00 14.21 H new ATOM 0 HG2 PRO A 2 -0.165 -3.107 -3.438 1.00 4.35 H new ATOM 0 HG3 PRO A 2 -0.625 -3.480 -1.789 1.00 4.35 H new ATOM 0 HD2 PRO A 2 -0.154 -0.921 -2.593 1.00 44.21 H new ATOM 0 HD3 PRO A 2 0.190 -1.443 -0.956 1.00 44.21 H new ATOM 39 N PRO A 3 3.807 -3.891 -4.262 1.00 2.21 N ATOM 40 CA PRO A 3 4.320 -4.146 -5.611 1.00 54.24 C ATOM 41 C PRO A 3 3.233 -4.640 -6.560 1.00 61.12 C ATOM 42 O PRO A 3 2.310 -5.343 -6.150 1.00 42.14 O ATOM 43 CB PRO A 3 5.373 -5.234 -5.391 1.00 60.31 C ATOM 44 CG PRO A 3 4.948 -5.925 -4.142 1.00 31.44 C ATOM 45 CD PRO A 3 4.307 -4.871 -3.283 1.00 14.22 C ATOM 0 HA PRO A 3 4.713 -3.242 -6.075 1.00 54.24 H new ATOM 0 HB2 PRO A 3 5.410 -5.925 -6.233 1.00 60.31 H new ATOM 0 HB3 PRO A 3 6.370 -4.805 -5.287 1.00 60.31 H new ATOM 0 HG2 PRO A 3 4.246 -6.730 -4.361 1.00 31.44 H new ATOM 0 HG3 PRO A 3 5.802 -6.375 -3.635 1.00 31.44 H new ATOM 0 HD2 PRO A 3 3.499 -5.282 -2.678 1.00 14.22 H new ATOM 0 HD3 PRO A 3 5.024 -4.422 -2.595 1.00 14.22 H new ATOM 53 N GLY A 4 3.350 -4.268 -7.832 1.00 34.25 N ATOM 54 CA GLY A 4 2.370 -4.684 -8.819 1.00 3.44 C ATOM 55 C GLY A 4 1.262 -3.666 -9.000 1.00 13.25 C ATOM 56 O GLY A 4 0.606 -3.630 -10.041 1.00 13.03 O ATOM 0 H GLY A 4 4.105 -3.687 -8.196 1.00 34.25 H new ATOM 0 HA2 GLY A 4 2.868 -4.848 -9.775 1.00 3.44 H new ATOM 0 HA3 GLY A 4 1.937 -5.638 -8.517 1.00 3.44 H new ATOM 60 N PHE A 5 1.050 -2.837 -7.983 1.00 2.33 N ATOM 61 CA PHE A 5 0.011 -1.815 -8.033 1.00 41.20 C ATOM 62 C PHE A 5 0.533 -0.540 -8.689 1.00 3.10 C ATOM 63 O PHE A 5 1.739 -0.295 -8.722 1.00 62.35 O ATOM 64 CB PHE A 5 -0.498 -1.505 -6.624 1.00 22.03 C ATOM 65 CG PHE A 5 -1.813 -2.156 -6.305 1.00 31.54 C ATOM 66 CD1 PHE A 5 -1.958 -3.532 -6.387 1.00 1.05 C ATOM 67 CD2 PHE A 5 -2.905 -1.393 -5.923 1.00 62.23 C ATOM 68 CE1 PHE A 5 -3.167 -4.135 -6.093 1.00 43.33 C ATOM 69 CE2 PHE A 5 -4.116 -1.990 -5.628 1.00 62.34 C ATOM 70 CZ PHE A 5 -4.247 -3.363 -5.715 1.00 13.43 C ATOM 0 H PHE A 5 1.584 -2.853 -7.114 1.00 2.33 H new ATOM 0 HA PHE A 5 -0.813 -2.200 -8.633 1.00 41.20 H new ATOM 0 HB2 PHE A 5 0.246 -1.832 -5.898 1.00 22.03 H new ATOM 0 HB3 PHE A 5 -0.600 -0.425 -6.512 1.00 22.03 H new ATOM 0 HD1 PHE A 5 -1.117 -4.140 -6.684 1.00 1.05 H new ATOM 0 HD2 PHE A 5 -2.809 -0.319 -5.855 1.00 62.23 H new ATOM 0 HE1 PHE A 5 -3.266 -5.208 -6.159 1.00 43.33 H new ATOM 0 HE2 PHE A 5 -4.959 -1.384 -5.330 1.00 62.34 H new ATOM 0 HZ PHE A 5 -5.193 -3.831 -5.488 1.00 13.43 H new ATOM 80 N SER A 6 -0.384 0.269 -9.210 1.00 61.21 N ATOM 81 CA SER A 6 -0.017 1.517 -9.869 1.00 61.44 C ATOM 82 C SER A 6 -0.565 2.717 -9.104 1.00 5.14 C ATOM 83 O SER A 6 -1.493 2.604 -8.302 1.00 44.15 O ATOM 84 CB SER A 6 -0.541 1.532 -11.307 1.00 30.13 C ATOM 85 OG SER A 6 0.526 1.500 -12.239 1.00 32.11 O ATOM 0 H SER A 6 -1.387 0.083 -9.189 1.00 61.21 H new ATOM 0 HA SER A 6 1.071 1.584 -9.885 1.00 61.44 H new ATOM 0 HB2 SER A 6 -1.195 0.675 -11.468 1.00 30.13 H new ATOM 0 HB3 SER A 6 -1.143 2.426 -11.469 1.00 30.13 H new ATOM 0 HG SER A 6 0.165 1.509 -13.150 1.00 32.11 H new ATOM 91 N PRO A 7 0.023 3.896 -9.355 1.00 4.34 N ATOM 92 CA PRO A 7 -0.389 5.142 -8.700 1.00 65.50 C ATOM 93 C PRO A 7 -1.761 5.615 -9.167 1.00 3.33 C ATOM 94 O PRO A 7 -2.118 5.460 -10.335 1.00 1.53 O ATOM 95 CB PRO A 7 0.693 6.139 -9.122 1.00 25.22 C ATOM 96 CG PRO A 7 1.223 5.602 -10.406 1.00 63.15 C ATOM 97 CD PRO A 7 1.135 4.105 -10.297 1.00 62.34 C ATOM 0 HA PRO A 7 -0.481 5.024 -7.620 1.00 65.50 H new ATOM 0 HB2 PRO A 7 0.280 7.140 -9.252 1.00 25.22 H new ATOM 0 HB3 PRO A 7 1.478 6.213 -8.370 1.00 25.22 H new ATOM 0 HG2 PRO A 7 0.640 5.967 -11.252 1.00 63.15 H new ATOM 0 HG3 PRO A 7 2.253 5.922 -10.567 1.00 63.15 H new ATOM 0 HD2 PRO A 7 0.935 3.643 -11.264 1.00 62.34 H new ATOM 0 HD3 PRO A 7 2.064 3.674 -9.924 1.00 62.34 H new ATOM 105 N PHE A 8 -2.526 6.194 -8.247 1.00 71.31 N ATOM 106 CA PHE A 8 -3.860 6.690 -8.565 1.00 31.03 C ATOM 107 C PHE A 8 -3.818 8.173 -8.921 1.00 11.22 C ATOM 108 O PHE A 8 -3.723 9.031 -8.043 1.00 22.34 O ATOM 109 CB PHE A 8 -4.806 6.464 -7.384 1.00 10.05 C ATOM 110 CG PHE A 8 -5.045 5.013 -7.076 1.00 53.41 C ATOM 111 CD1 PHE A 8 -4.073 4.256 -6.443 1.00 12.45 C ATOM 112 CD2 PHE A 8 -6.242 4.407 -7.421 1.00 73.23 C ATOM 113 CE1 PHE A 8 -4.290 2.921 -6.158 1.00 13.32 C ATOM 114 CE2 PHE A 8 -6.465 3.072 -7.139 1.00 12.41 C ATOM 115 CZ PHE A 8 -5.488 2.328 -6.507 1.00 44.45 C ATOM 0 H PHE A 8 -2.245 6.331 -7.276 1.00 71.31 H new ATOM 0 HA PHE A 8 -4.230 6.137 -9.429 1.00 31.03 H new ATOM 0 HB2 PHE A 8 -4.394 6.952 -6.500 1.00 10.05 H new ATOM 0 HB3 PHE A 8 -5.761 6.944 -7.597 1.00 10.05 H new ATOM 0 HD1 PHE A 8 -3.134 4.714 -6.169 1.00 12.45 H new ATOM 0 HD2 PHE A 8 -7.009 4.984 -7.916 1.00 73.23 H new ATOM 0 HE1 PHE A 8 -3.524 2.342 -5.663 1.00 13.32 H new ATOM 0 HE2 PHE A 8 -7.403 2.611 -7.413 1.00 12.41 H new ATOM 0 HZ PHE A 8 -5.660 1.285 -6.286 1.00 44.45 H new ATOM 125 N ARG A 9 -3.889 8.467 -10.215 1.00 13.11 N ATOM 126 CA ARG A 9 -3.858 9.846 -10.688 1.00 64.31 C ATOM 127 C ARG A 9 -4.280 9.928 -12.152 1.00 61.11 C ATOM 128 O ARG A 9 -4.245 10.998 -12.759 1.00 44.32 O ATOM 129 CB ARG A 9 -2.456 10.434 -10.517 1.00 1.13 C ATOM 130 CG ARG A 9 -2.428 11.711 -9.692 1.00 61.22 C ATOM 131 CD ARG A 9 -1.024 12.025 -9.199 1.00 32.52 C ATOM 132 NE ARG A 9 -0.993 13.219 -8.359 1.00 54.12 N ATOM 133 CZ ARG A 9 -1.365 13.231 -7.084 1.00 31.10 C ATOM 134 NH1 ARG A 9 -1.793 12.118 -6.504 1.00 71.25 N ATOM 135 NH2 ARG A 9 -1.309 14.358 -6.386 1.00 25.35 N ATOM 0 H ARG A 9 -3.968 7.769 -10.955 1.00 13.11 H new ATOM 0 HA ARG A 9 -4.563 10.425 -10.091 1.00 64.31 H new ATOM 0 HB2 ARG A 9 -1.815 9.691 -10.043 1.00 1.13 H new ATOM 0 HB3 ARG A 9 -2.034 10.638 -11.501 1.00 1.13 H new ATOM 0 HG2 ARG A 9 -2.798 12.542 -10.293 1.00 61.22 H new ATOM 0 HG3 ARG A 9 -3.100 11.610 -8.840 1.00 61.22 H new ATOM 0 HD2 ARG A 9 -0.639 11.175 -8.635 1.00 32.52 H new ATOM 0 HD3 ARG A 9 -0.363 12.166 -10.054 1.00 32.52 H new ATOM 0 HE ARG A 9 -0.668 14.092 -8.774 1.00 54.12 H new ATOM 0 HH11 ARG A 9 -1.837 11.250 -7.037 1.00 71.25 H new ATOM 0 HH12 ARG A 9 -2.078 12.130 -5.525 1.00 71.25 H new ATOM 0 HH21 ARG A 9 -0.980 15.216 -6.829 1.00 25.35 H new ATOM 0 HH22 ARG A 9 -1.595 14.366 -5.407 1.00 25.35 H new TER 149 ARG A 9