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+ 157:sc= -0.744 (180deg=-1.34) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.329 0.000 0.000 1.00 0.00 N ATOM 2 CA ARG A 1 2.093 0.000 -1.242 1.00 20.13 C ATOM 3 C ARG A 1 2.635 -1.394 -1.546 1.00 41.54 C ATOM 4 O ARG A 1 3.830 -1.662 -1.424 1.00 3.02 O ATOM 5 CB ARG A 1 3.247 1.000 -1.155 1.00 43.13 C ATOM 6 CG ARG A 1 4.114 0.825 0.081 1.00 31.20 C ATOM 7 CD ARG A 1 3.826 1.897 1.120 1.00 50.42 C ATOM 8 NE ARG A 1 4.347 3.201 0.719 1.00 40.50 N ATOM 9 CZ ARG A 1 4.236 4.297 1.462 1.00 45.00 C ATOM 10 NH1 ARG A 1 3.627 4.246 2.638 1.00 21.43 N ATOM 11 NH2 ARG A 1 4.737 5.447 1.029 1.00 54.22 N ATOM 0 H1 ARG A 1 1.303 0.963 0.392 1.00 0.00 H new ATOM 0 H2 ARG A 1 0.359 -0.323 -0.189 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.780 -0.640 0.685 1.00 0.00 H new ATOM 0 HA ARG A 1 1.425 0.296 -2.051 1.00 20.13 H new ATOM 0 HB2 ARG A 1 3.871 0.900 -2.043 1.00 43.13 H new ATOM 0 HB3 ARG A 1 2.841 2.012 -1.163 1.00 43.13 H new ATOM 0 HG2 ARG A 1 3.938 -0.160 0.514 1.00 31.20 H new ATOM 0 HG3 ARG A 1 5.166 0.865 -0.202 1.00 31.20 H new ATOM 0 HD2 ARG A 1 2.750 1.969 1.278 1.00 50.42 H new ATOM 0 HD3 ARG A 1 4.269 1.607 2.073 1.00 50.42 H new ATOM 0 HE ARG A 1 4.822 3.274 -0.181 1.00 40.50 H new ATOM 0 HH11 ARG A 1 3.242 3.364 2.975 1.00 21.43 H new ATOM 0 HH12 ARG A 1 3.543 5.089 3.206 1.00 21.43 H new ATOM 0 HH21 ARG A 1 5.208 5.490 0.125 1.00 54.22 H new ATOM 0 HH22 ARG A 1 4.651 6.288 1.600 1.00 54.22 H new ATOM 25 N PRO A 2 1.736 -2.303 -1.953 1.00 3.43 N ATOM 26 CA PRO A 2 2.101 -3.683 -2.283 1.00 60.42 C ATOM 27 C PRO A 2 2.920 -3.775 -3.566 1.00 72.53 C ATOM 28 O PRO A 2 3.029 -2.817 -4.332 1.00 33.42 O ATOM 29 CB PRO A 2 0.747 -4.375 -2.462 1.00 40.32 C ATOM 30 CG PRO A 2 -0.190 -3.280 -2.841 1.00 60.20 C ATOM 31 CD PRO A 2 0.295 -2.052 -2.121 1.00 61.23 C ATOM 0 HA PRO A 2 2.727 -4.134 -1.513 1.00 60.42 H new ATOM 0 HB2 PRO A 2 0.793 -5.142 -3.235 1.00 40.32 H new ATOM 0 HB3 PRO A 2 0.429 -4.868 -1.543 1.00 40.32 H new ATOM 0 HG2 PRO A 2 -0.192 -3.124 -3.920 1.00 60.20 H new ATOM 0 HG3 PRO A 2 -1.212 -3.524 -2.552 1.00 60.20 H new ATOM 0 HD2 PRO A 2 0.109 -1.147 -2.700 1.00 61.23 H new ATOM 0 HD3 PRO A 2 -0.206 -1.925 -1.161 1.00 61.23 H new ATOM 39 N PRO A 3 3.510 -4.955 -3.809 1.00 70.23 N ATOM 40 CA PRO A 3 4.329 -5.200 -5.000 1.00 74.43 C ATOM 41 C PRO A 3 3.496 -5.243 -6.277 1.00 41.22 C ATOM 42 O PRO A 3 2.394 -5.789 -6.293 1.00 61.44 O ATOM 43 CB PRO A 3 4.955 -6.570 -4.725 1.00 11.45 C ATOM 44 CG PRO A 3 4.009 -7.237 -3.787 1.00 1.24 C ATOM 45 CD PRO A 3 3.423 -6.141 -2.940 1.00 40.22 C ATOM 0 HA PRO A 3 5.059 -4.407 -5.162 1.00 74.43 H new ATOM 0 HB2 PRO A 3 5.072 -7.144 -5.644 1.00 11.45 H new ATOM 0 HB3 PRO A 3 5.947 -6.471 -4.283 1.00 11.45 H new ATOM 0 HG2 PRO A 3 3.229 -7.768 -4.332 1.00 1.24 H new ATOM 0 HG3 PRO A 3 4.525 -7.973 -3.170 1.00 1.24 H new ATOM 0 HD2 PRO A 3 2.393 -6.358 -2.658 1.00 40.22 H new ATOM 0 HD3 PRO A 3 3.984 -6.004 -2.016 1.00 40.22 H new ATOM 53 N GLY A 4 4.031 -4.662 -7.347 1.00 24.20 N ATOM 54 CA GLY A 4 3.324 -4.646 -8.614 1.00 11.51 C ATOM 55 C GLY A 4 2.197 -3.632 -8.635 1.00 71.13 C ATOM 56 O GLY A 4 1.275 -3.735 -9.445 1.00 32.12 O ATOM 0 H GLY A 4 4.941 -4.202 -7.359 1.00 24.20 H new ATOM 0 HA2 GLY A 4 4.027 -4.421 -9.416 1.00 11.51 H new ATOM 0 HA3 GLY A 4 2.920 -5.638 -8.814 1.00 11.51 H new ATOM 60 N PHE A 5 2.269 -2.651 -7.742 1.00 51.54 N ATOM 61 CA PHE A 5 1.245 -1.615 -7.660 1.00 61.30 C ATOM 62 C PHE A 5 1.283 -0.714 -8.891 1.00 35.22 C ATOM 63 O PHE A 5 2.322 -0.565 -9.533 1.00 61.31 O ATOM 64 CB PHE A 5 1.438 -0.777 -6.394 1.00 73.34 C ATOM 65 CG PHE A 5 0.236 0.048 -6.033 1.00 41.35 C ATOM 66 CD1 PHE A 5 0.357 1.410 -5.806 1.00 23.42 C ATOM 67 CD2 PHE A 5 -1.015 -0.537 -5.921 1.00 62.13 C ATOM 68 CE1 PHE A 5 -0.747 2.172 -5.474 1.00 5.42 C ATOM 69 CE2 PHE A 5 -2.122 0.221 -5.590 1.00 72.41 C ATOM 70 CZ PHE A 5 -1.988 1.577 -5.365 1.00 23.32 C ATOM 0 H PHE A 5 3.025 -2.551 -7.065 1.00 51.54 H new ATOM 0 HA PHE A 5 0.271 -2.103 -7.619 1.00 61.30 H new ATOM 0 HB2 PHE A 5 1.677 -1.440 -5.562 1.00 73.34 H new ATOM 0 HB3 PHE A 5 2.294 -0.117 -6.532 1.00 73.34 H new ATOM 0 HD1 PHE A 5 1.325 1.881 -5.890 1.00 23.42 H new ATOM 0 HD2 PHE A 5 -1.126 -1.597 -6.094 1.00 62.13 H new ATOM 0 HE1 PHE A 5 -0.639 3.232 -5.300 1.00 5.42 H new ATOM 0 HE2 PHE A 5 -3.092 -0.247 -5.507 1.00 72.41 H new ATOM 0 HZ PHE A 5 -2.852 2.170 -5.104 1.00 23.32 H new ATOM 80 N SER A 6 0.140 -0.116 -9.214 1.00 4.33 N ATOM 81 CA SER A 6 0.040 0.767 -10.370 1.00 4.53 C ATOM 82 C SER A 6 -0.195 2.210 -9.932 1.00 53.05 C ATOM 83 O SER A 6 -0.628 2.484 -8.813 1.00 24.54 O ATOM 84 CB SER A 6 -1.092 0.310 -11.291 1.00 14.32 C ATOM 85 OG SER A 6 -2.232 1.141 -11.148 1.00 60.55 O ATOM 0 H SER A 6 -0.729 -0.227 -8.692 1.00 4.33 H new ATOM 0 HA SER A 6 0.983 0.720 -10.915 1.00 4.53 H new ATOM 0 HB2 SER A 6 -0.752 0.328 -12.327 1.00 14.32 H new ATOM 0 HB3 SER A 6 -1.359 -0.722 -11.061 1.00 14.32 H new ATOM 0 HG SER A 6 -2.941 0.829 -11.748 1.00 60.55 H new ATOM 91 N PRO A 7 0.096 3.157 -10.837 1.00 72.41 N ATOM 92 CA PRO A 7 -0.077 4.587 -10.569 1.00 45.51 C ATOM 93 C PRO A 7 -1.545 4.988 -10.478 1.00 71.53 C ATOM 94 O PRO A 7 -2.404 4.383 -11.121 1.00 13.52 O ATOM 95 CB PRO A 7 0.586 5.257 -11.776 1.00 24.33 C ATOM 96 CG PRO A 7 0.503 4.243 -12.864 1.00 40.12 C ATOM 97 CD PRO A 7 0.615 2.903 -12.192 1.00 31.14 C ATOM 0 HA PRO A 7 0.356 4.876 -9.611 1.00 45.51 H new ATOM 0 HB2 PRO A 7 0.070 6.177 -12.052 1.00 24.33 H new ATOM 0 HB3 PRO A 7 1.621 5.524 -11.562 1.00 24.33 H new ATOM 0 HG2 PRO A 7 -0.438 4.330 -13.407 1.00 40.12 H new ATOM 0 HG3 PRO A 7 1.304 4.383 -13.590 1.00 40.12 H new ATOM 0 HD2 PRO A 7 0.030 2.143 -12.711 1.00 31.14 H new ATOM 0 HD3 PRO A 7 1.646 2.550 -12.168 1.00 31.14 H new ATOM 105 N PHE A 8 -1.827 6.009 -9.677 1.00 2.51 N ATOM 106 CA PHE A 8 -3.192 6.490 -9.502 1.00 34.12 C ATOM 107 C PHE A 8 -3.267 8.001 -9.702 1.00 33.21 C ATOM 108 O PHE A 8 -2.254 8.697 -9.635 1.00 54.45 O ATOM 109 CB PHE A 8 -3.710 6.122 -8.110 1.00 15.32 C ATOM 110 CG PHE A 8 -5.177 5.800 -8.082 1.00 32.11 C ATOM 111 CD1 PHE A 8 -6.036 6.492 -7.244 1.00 55.43 C ATOM 112 CD2 PHE A 8 -5.697 4.804 -8.893 1.00 64.21 C ATOM 113 CE1 PHE A 8 -7.387 6.199 -7.216 1.00 62.54 C ATOM 114 CE2 PHE A 8 -7.046 4.506 -8.870 1.00 21.21 C ATOM 115 CZ PHE A 8 -7.892 5.203 -8.030 1.00 1.13 C ATOM 0 H PHE A 8 -1.128 6.520 -9.138 1.00 2.51 H new ATOM 0 HA PHE A 8 -3.819 6.011 -10.254 1.00 34.12 H new ATOM 0 HB2 PHE A 8 -3.151 5.264 -7.738 1.00 15.32 H new ATOM 0 HB3 PHE A 8 -3.515 6.949 -7.428 1.00 15.32 H new ATOM 0 HD1 PHE A 8 -5.646 7.270 -6.605 1.00 55.43 H new ATOM 0 HD2 PHE A 8 -5.040 4.254 -9.551 1.00 64.21 H new ATOM 0 HE1 PHE A 8 -8.046 6.747 -6.559 1.00 62.54 H new ATOM 0 HE2 PHE A 8 -7.439 3.728 -9.509 1.00 21.21 H new ATOM 0 HZ PHE A 8 -8.946 4.970 -8.009 1.00 1.13 H new ATOM 125 N ARG A 9 -4.474 8.500 -9.948 1.00 32.02 N ATOM 126 CA ARG A 9 -4.682 9.927 -10.160 1.00 1.43 C ATOM 127 C ARG A 9 -3.931 10.408 -11.398 1.00 5.34 C ATOM 128 O ARG A 9 -2.857 11.001 -11.292 1.00 42.35 O ATOM 129 CB ARG A 9 -4.224 10.719 -8.933 1.00 35.41 C ATOM 130 CG ARG A 9 -4.925 12.058 -8.776 1.00 15.11 C ATOM 131 CD ARG A 9 -3.931 13.182 -8.533 1.00 3.33 C ATOM 132 NE ARG A 9 -4.442 14.473 -8.987 1.00 25.11 N ATOM 133 CZ ARG A 9 -3.742 15.601 -8.931 1.00 71.24 C ATOM 134 NH1 ARG A 9 -2.509 15.597 -8.444 1.00 70.12 N ATOM 135 NH2 ARG A 9 -4.276 16.736 -9.364 1.00 61.13 N ATOM 0 H ARG A 9 -5.323 7.937 -10.005 1.00 32.02 H new ATOM 0 HA ARG A 9 -5.748 10.094 -10.315 1.00 1.43 H new ATOM 0 HB2 ARG A 9 -4.398 10.120 -8.039 1.00 35.41 H new ATOM 0 HB3 ARG A 9 -3.149 10.887 -9.000 1.00 35.41 H new ATOM 0 HG2 ARG A 9 -5.507 12.273 -9.673 1.00 15.11 H new ATOM 0 HG3 ARG A 9 -5.628 12.007 -7.945 1.00 15.11 H new ATOM 0 HD2 ARG A 9 -3.700 13.238 -7.469 1.00 3.33 H new ATOM 0 HD3 ARG A 9 -2.998 12.959 -9.051 1.00 3.33 H new ATOM 0 HE ARG A 9 -5.388 14.511 -9.368 1.00 25.11 H new ATOM 0 HH11 ARG A 9 -2.095 14.726 -8.111 1.00 70.12 H new ATOM 0 HH12 ARG A 9 -1.974 16.465 -8.402 1.00 70.12 H new ATOM 0 HH21 ARG A 9 -5.224 16.743 -9.740 1.00 61.13 H new ATOM 0 HH22 ARG A 9 -3.738 17.602 -9.321 1.00 61.13 H new TER 149 ARG A 9