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+ 140:sc= -0.205 (180deg=-1.77!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.261 -2.253 0.823 1.00 34.00 N ATOM 2 CA ARG A 1 0.761 -1.650 -0.407 1.00 34.33 C ATOM 3 C ARG A 1 1.763 -2.572 -1.095 1.00 51.15 C ATOM 4 O ARG A 1 2.962 -2.297 -1.147 1.00 70.35 O ATOM 5 CB ARG A 1 1.415 -0.300 -0.109 1.00 14.24 C ATOM 6 CG ARG A 1 2.426 -0.350 1.025 1.00 13.31 C ATOM 7 CD ARG A 1 3.494 0.721 0.866 1.00 21.32 C ATOM 8 NE ARG A 1 4.037 1.148 2.153 1.00 32.41 N ATOM 9 CZ ARG A 1 4.921 2.130 2.288 1.00 14.14 C ATOM 10 NH1 ARG A 1 5.359 2.784 1.221 1.00 34.14 N ATOM 11 NH2 ARG A 1 5.368 2.461 3.493 1.00 34.43 N ATOM 0 H1 ARG A 1 0.182 -1.523 1.560 1.00 34.00 H new ATOM 0 H2 ARG A 1 -0.675 -2.672 0.649 1.00 34.00 H new ATOM 0 H3 ARG A 1 0.919 -2.994 1.139 1.00 34.00 H new ATOM 0 HA ARG A 1 -0.085 -1.496 -1.077 1.00 34.33 H new ATOM 0 HB2 ARG A 1 1.910 0.061 -1.010 1.00 14.24 H new ATOM 0 HB3 ARG A 1 0.638 0.423 0.140 1.00 14.24 H new ATOM 0 HG2 ARG A 1 1.913 -0.216 1.977 1.00 13.31 H new ATOM 0 HG3 ARG A 1 2.896 -1.333 1.052 1.00 13.31 H new ATOM 0 HD2 ARG A 1 4.301 0.338 0.241 1.00 21.32 H new ATOM 0 HD3 ARG A 1 3.070 1.581 0.348 1.00 21.32 H new ATOM 0 HE ARG A 1 3.720 0.666 2.994 1.00 32.41 H new ATOM 0 HH11 ARG A 1 5.017 2.533 0.293 1.00 34.14 H new ATOM 0 HH12 ARG A 1 6.038 3.538 1.328 1.00 34.14 H new ATOM 0 HH21 ARG A 1 5.033 1.961 4.316 1.00 34.43 H new ATOM 0 HH22 ARG A 1 6.047 3.215 3.596 1.00 34.43 H new ATOM 25 N PRO A 2 1.262 -3.692 -1.637 1.00 21.22 N ATOM 26 CA PRO A 2 2.096 -4.677 -2.332 1.00 3.01 C ATOM 27 C PRO A 2 2.624 -4.153 -3.663 1.00 62.01 C ATOM 28 O PRO A 2 2.182 -3.123 -4.171 1.00 50.45 O ATOM 29 CB PRO A 2 1.142 -5.852 -2.560 1.00 42.03 C ATOM 30 CG PRO A 2 -0.216 -5.240 -2.571 1.00 72.43 C ATOM 31 CD PRO A 2 -0.157 -4.084 -1.612 1.00 53.33 C ATOM 0 HA PRO A 2 2.984 -4.937 -1.757 1.00 3.01 H new ATOM 0 HB2 PRO A 2 1.356 -6.359 -3.501 1.00 42.03 H new ATOM 0 HB3 PRO A 2 1.234 -6.596 -1.769 1.00 42.03 H new ATOM 0 HG2 PRO A 2 -0.484 -4.903 -3.572 1.00 72.43 H new ATOM 0 HG3 PRO A 2 -0.972 -5.963 -2.265 1.00 72.43 H new ATOM 0 HD2 PRO A 2 -0.805 -3.267 -1.928 1.00 53.33 H new ATOM 0 HD3 PRO A 2 -0.476 -4.375 -0.611 1.00 53.33 H new ATOM 39 N PRO A 3 3.593 -4.878 -4.243 1.00 55.41 N ATOM 40 CA PRO A 3 4.201 -4.505 -5.524 1.00 12.03 C ATOM 41 C PRO A 3 3.238 -4.674 -6.694 1.00 31.41 C ATOM 42 O PRO A 3 2.366 -5.542 -6.673 1.00 23.34 O ATOM 43 CB PRO A 3 5.377 -5.476 -5.654 1.00 33.31 C ATOM 44 CG PRO A 3 4.985 -6.657 -4.834 1.00 61.13 C ATOM 45 CD PRO A 3 4.168 -6.117 -3.694 1.00 12.24 C ATOM 0 HA PRO A 3 4.493 -3.455 -5.546 1.00 12.03 H new ATOM 0 HB2 PRO A 3 5.547 -5.755 -6.694 1.00 33.31 H new ATOM 0 HB3 PRO A 3 6.302 -5.029 -5.288 1.00 33.31 H new ATOM 0 HG2 PRO A 3 4.408 -7.368 -5.425 1.00 61.13 H new ATOM 0 HG3 PRO A 3 5.864 -7.187 -4.467 1.00 61.13 H new ATOM 0 HD2 PRO A 3 3.392 -6.819 -3.388 1.00 12.24 H new ATOM 0 HD3 PRO A 3 4.784 -5.920 -2.816 1.00 12.24 H new ATOM 53 N GLY A 4 3.402 -3.839 -7.715 1.00 70.03 N ATOM 54 CA GLY A 4 2.540 -3.914 -8.880 1.00 50.44 C ATOM 55 C GLY A 4 1.391 -2.927 -8.815 1.00 74.54 C ATOM 56 O GLY A 4 0.378 -3.097 -9.495 1.00 63.13 O ATOM 0 H GLY A 4 4.116 -3.112 -7.756 1.00 70.03 H new ATOM 0 HA2 GLY A 4 3.129 -3.723 -9.777 1.00 50.44 H new ATOM 0 HA3 GLY A 4 2.142 -4.925 -8.969 1.00 50.44 H new ATOM 60 N PHE A 5 1.545 -1.894 -7.994 1.00 23.30 N ATOM 61 CA PHE A 5 0.511 -0.878 -7.840 1.00 74.33 C ATOM 62 C PHE A 5 0.705 0.253 -8.846 1.00 25.22 C ATOM 63 O PHE A 5 1.819 0.503 -9.307 1.00 70.43 O ATOM 64 CB PHE A 5 0.524 -0.318 -6.417 1.00 34.14 C ATOM 65 CG PHE A 5 -0.824 0.145 -5.942 1.00 52.23 C ATOM 66 CD1 PHE A 5 -1.090 1.495 -5.781 1.00 0.42 C ATOM 67 CD2 PHE A 5 -1.825 -0.770 -5.658 1.00 11.44 C ATOM 68 CE1 PHE A 5 -2.329 1.925 -5.345 1.00 13.20 C ATOM 69 CE2 PHE A 5 -3.066 -0.346 -5.222 1.00 14.32 C ATOM 70 CZ PHE A 5 -3.318 1.003 -5.064 1.00 54.12 C ATOM 0 H PHE A 5 2.377 -1.738 -7.425 1.00 23.30 H new ATOM 0 HA PHE A 5 -0.455 -1.347 -8.029 1.00 74.33 H new ATOM 0 HB2 PHE A 5 0.896 -1.084 -5.737 1.00 34.14 H new ATOM 0 HB3 PHE A 5 1.223 0.517 -6.370 1.00 34.14 H new ATOM 0 HD1 PHE A 5 -0.320 2.220 -5.999 1.00 0.42 H new ATOM 0 HD2 PHE A 5 -1.633 -1.826 -5.779 1.00 11.44 H new ATOM 0 HE1 PHE A 5 -2.523 2.980 -5.224 1.00 13.20 H new ATOM 0 HE2 PHE A 5 -3.838 -1.069 -5.005 1.00 14.32 H new ATOM 0 HZ PHE A 5 -4.287 1.336 -4.721 1.00 54.12 H new ATOM 80 N SER A 6 -0.386 0.933 -9.181 1.00 11.31 N ATOM 81 CA SER A 6 -0.337 2.035 -10.135 1.00 12.11 C ATOM 82 C SER A 6 -0.278 3.377 -9.412 1.00 12.30 C ATOM 83 O SER A 6 -0.625 3.494 -8.236 1.00 50.04 O ATOM 84 CB SER A 6 -1.557 1.993 -11.058 1.00 3.14 C ATOM 85 OG SER A 6 -2.506 2.980 -10.693 1.00 73.20 O ATOM 0 H SER A 6 -1.315 0.741 -8.806 1.00 11.31 H new ATOM 0 HA SER A 6 0.567 1.925 -10.734 1.00 12.11 H new ATOM 0 HB2 SER A 6 -1.242 2.150 -12.090 1.00 3.14 H new ATOM 0 HB3 SER A 6 -2.018 1.006 -11.012 1.00 3.14 H new ATOM 0 HG SER A 6 -3.275 2.934 -11.298 1.00 73.20 H new ATOM 91 N PRO A 7 0.172 4.416 -10.131 1.00 11.31 N ATOM 92 CA PRO A 7 0.287 5.770 -9.580 1.00 21.33 C ATOM 93 C PRO A 7 -1.073 6.410 -9.325 1.00 33.42 C ATOM 94 O PRO A 7 -2.045 6.125 -10.025 1.00 13.01 O ATOM 95 CB PRO A 7 1.042 6.534 -10.671 1.00 35.04 C ATOM 96 CG PRO A 7 0.739 5.795 -11.929 1.00 2.54 C ATOM 97 CD PRO A 7 0.603 4.350 -11.538 1.00 34.15 C ATOM 0 HA PRO A 7 0.789 5.775 -8.612 1.00 21.33 H new ATOM 0 HB2 PRO A 7 0.710 7.570 -10.731 1.00 35.04 H new ATOM 0 HB3 PRO A 7 2.113 6.554 -10.472 1.00 35.04 H new ATOM 0 HG2 PRO A 7 -0.179 6.163 -12.387 1.00 2.54 H new ATOM 0 HG3 PRO A 7 1.536 5.928 -12.661 1.00 2.54 H new ATOM 0 HD2 PRO A 7 -0.129 3.833 -12.159 1.00 34.15 H new ATOM 0 HD3 PRO A 7 1.546 3.814 -11.645 1.00 34.15 H new ATOM 105 N PHE A 8 -1.136 7.275 -8.319 1.00 4.53 N ATOM 106 CA PHE A 8 -2.378 7.956 -7.971 1.00 61.42 C ATOM 107 C PHE A 8 -2.457 9.322 -8.645 1.00 43.24 C ATOM 108 O PHE A 8 -1.467 9.818 -9.184 1.00 53.43 O ATOM 109 CB PHE A 8 -2.489 8.116 -6.454 1.00 20.04 C ATOM 110 CG PHE A 8 -1.449 9.029 -5.870 1.00 12.15 C ATOM 111 CD1 PHE A 8 -0.257 8.520 -5.381 1.00 44.15 C ATOM 112 CD2 PHE A 8 -1.665 10.396 -5.808 1.00 42.41 C ATOM 113 CE1 PHE A 8 0.703 9.358 -4.844 1.00 34.43 C ATOM 114 CE2 PHE A 8 -0.709 11.239 -5.272 1.00 33.21 C ATOM 115 CZ PHE A 8 0.475 10.719 -4.788 1.00 23.30 C ATOM 0 H PHE A 8 -0.341 7.522 -7.730 1.00 4.53 H new ATOM 0 HA PHE A 8 -3.209 7.347 -8.327 1.00 61.42 H new ATOM 0 HB2 PHE A 8 -3.479 8.502 -6.209 1.00 20.04 H new ATOM 0 HB3 PHE A 8 -2.404 7.135 -5.986 1.00 20.04 H new ATOM 0 HD1 PHE A 8 -0.075 7.456 -5.420 1.00 44.15 H new ATOM 0 HD2 PHE A 8 -2.590 10.808 -6.183 1.00 42.41 H new ATOM 0 HE1 PHE A 8 1.630 8.949 -4.469 1.00 34.43 H new ATOM 0 HE2 PHE A 8 -0.888 12.303 -5.232 1.00 33.21 H new ATOM 0 HZ PHE A 8 1.222 11.376 -4.366 1.00 23.30 H new ATOM 125 N ARG A 9 -3.641 9.925 -8.612 1.00 21.55 N ATOM 126 CA ARG A 9 -3.850 11.233 -9.220 1.00 74.54 C ATOM 127 C ARG A 9 -4.897 12.030 -8.448 1.00 54.24 C ATOM 128 O ARG A 9 -5.040 11.875 -7.235 1.00 42.25 O ATOM 129 CB ARG A 9 -4.286 11.076 -10.679 1.00 10.15 C ATOM 130 CG ARG A 9 -5.665 10.458 -10.839 1.00 53.01 C ATOM 131 CD ARG A 9 -6.025 10.272 -12.305 1.00 31.11 C ATOM 132 NE ARG A 9 -7.289 10.919 -12.645 1.00 13.34 N ATOM 133 CZ ARG A 9 -7.830 10.886 -13.858 1.00 25.43 C ATOM 134 NH1 ARG A 9 -7.219 10.239 -14.841 1.00 71.11 N ATOM 135 NH2 ARG A 9 -8.983 11.499 -14.089 1.00 11.11 N ATOM 0 H ARG A 9 -4.470 9.528 -8.170 1.00 21.55 H new ATOM 0 HA ARG A 9 -2.906 11.777 -9.186 1.00 74.54 H new ATOM 0 HB2 ARG A 9 -4.278 12.054 -11.159 1.00 10.15 H new ATOM 0 HB3 ARG A 9 -3.557 10.458 -11.203 1.00 10.15 H new ATOM 0 HG2 ARG A 9 -5.694 9.494 -10.331 1.00 53.01 H new ATOM 0 HG3 ARG A 9 -6.408 11.094 -10.359 1.00 53.01 H new ATOM 0 HD2 ARG A 9 -5.230 10.681 -12.928 1.00 31.11 H new ATOM 0 HD3 ARG A 9 -6.091 9.207 -12.530 1.00 31.11 H new ATOM 0 HE ARG A 9 -7.784 11.424 -11.910 1.00 13.34 H new ATOM 0 HH11 ARG A 9 -6.332 9.766 -14.666 1.00 71.11 H new ATOM 0 HH12 ARG A 9 -7.636 10.215 -15.772 1.00 71.11 H new ATOM 0 HH21 ARG A 9 -9.456 11.997 -13.335 1.00 11.11 H new ATOM 0 HH22 ARG A 9 -9.397 11.473 -15.021 1.00 11.11 H new TER 149 ARG A 9