USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 97 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 GLY N :NH3+ 141:sc= 0.0189 (180deg=0) USER MOD Single : A 4 SER OG : rot -80:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.905 9.461 -3.195 1.00 0.00 N ATOM 2 CA GLY A 1 -0.293 8.396 -2.352 1.00 0.00 C ATOM 3 C GLY A 1 -1.163 7.140 -2.403 1.00 0.00 C ATOM 4 O GLY A 1 -2.376 7.212 -2.409 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.796 10.382 -2.724 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.430 9.487 -4.120 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.916 9.259 -3.330 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.712 8.169 -2.707 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.197 8.743 -1.323 1.00 0.00 H new ATOM 8 N CYS A 2 -0.554 5.985 -2.439 1.00 0.00 N ATOM 9 CA CYS A 2 -1.349 4.724 -2.489 1.00 0.00 C ATOM 10 C CYS A 2 -1.404 4.077 -1.102 1.00 0.00 C ATOM 11 O CYS A 2 -1.631 2.892 -0.966 1.00 0.00 O ATOM 12 CB CYS A 2 -0.597 3.824 -3.471 1.00 0.00 C ATOM 13 SG CYS A 2 -1.656 3.474 -4.898 1.00 0.00 S ATOM 0 H CYS A 2 0.458 5.860 -2.436 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.380 4.896 -2.799 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.322 4.311 -3.797 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.309 2.894 -2.981 1.00 0.00 H new ATOM 18 N CYS A 3 -1.198 4.851 -0.071 1.00 0.00 N ATOM 19 CA CYS A 3 -1.236 4.286 1.309 1.00 0.00 C ATOM 20 C CYS A 3 -2.679 4.225 1.815 1.00 0.00 C ATOM 21 O CYS A 3 -3.030 4.849 2.796 1.00 0.00 O ATOM 22 CB CYS A 3 -0.413 5.255 2.155 1.00 0.00 C ATOM 23 SG CYS A 3 1.348 4.901 1.936 1.00 0.00 S ATOM 0 H CYS A 3 -1.005 5.851 -0.125 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.841 3.271 1.351 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.627 6.283 1.862 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.686 5.159 3.206 1.00 0.00 H new ATOM 28 N SER A 4 -3.519 3.476 1.154 1.00 0.00 N ATOM 29 CA SER A 4 -4.940 3.377 1.600 1.00 0.00 C ATOM 30 C SER A 4 -5.358 1.910 1.723 1.00 0.00 C ATOM 31 O SER A 4 -5.969 1.510 2.693 1.00 0.00 O ATOM 32 CB SER A 4 -5.747 4.075 0.507 1.00 0.00 C ATOM 33 OG SER A 4 -7.013 3.441 0.382 1.00 0.00 O ATOM 0 H SER A 4 -3.284 2.929 0.326 1.00 0.00 H new ATOM 0 HA SER A 4 -5.098 3.833 2.578 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.878 5.129 0.752 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.211 4.032 -0.441 1.00 0.00 H new ATOM 0 HG SER A 4 -6.919 2.626 -0.154 1.00 0.00 H new ATOM 39 N ASP A 5 -5.035 1.103 0.747 1.00 0.00 N ATOM 40 CA ASP A 5 -5.421 -0.338 0.817 1.00 0.00 C ATOM 41 C ASP A 5 -4.195 -1.245 0.721 1.00 0.00 C ATOM 42 O ASP A 5 -3.102 -0.798 0.432 1.00 0.00 O ATOM 43 CB ASP A 5 -6.363 -0.594 -0.369 1.00 0.00 C ATOM 44 CG ASP A 5 -6.050 0.363 -1.524 1.00 0.00 C ATOM 45 OD1 ASP A 5 -6.275 1.551 -1.362 1.00 0.00 O ATOM 46 OD2 ASP A 5 -5.590 -0.109 -2.551 1.00 0.00 O ATOM 0 H ASP A 5 -4.523 1.377 -0.092 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.904 -0.559 1.769 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.260 -1.625 -0.706 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -7.398 -0.464 -0.053 1.00 0.00 H new ATOM 51 N PRO A 6 -4.439 -2.500 0.977 1.00 0.00 N ATOM 52 CA PRO A 6 -3.367 -3.523 0.936 1.00 0.00 C ATOM 53 C PRO A 6 -3.034 -3.901 -0.510 1.00 0.00 C ATOM 54 O PRO A 6 -2.257 -4.800 -0.762 1.00 0.00 O ATOM 55 CB PRO A 6 -3.986 -4.708 1.674 1.00 0.00 C ATOM 56 CG PRO A 6 -5.467 -4.537 1.520 1.00 0.00 C ATOM 57 CD PRO A 6 -5.741 -3.073 1.331 1.00 0.00 C ATOM 0 HA PRO A 6 -2.432 -3.182 1.381 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.653 -5.655 1.249 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.697 -4.712 2.725 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.831 -5.107 0.665 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.989 -4.913 2.400 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.476 -2.905 0.544 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.139 -2.623 2.240 1.00 0.00 H new ATOM 65 N ARG A 7 -3.621 -3.231 -1.464 1.00 0.00 N ATOM 66 CA ARG A 7 -3.339 -3.563 -2.891 1.00 0.00 C ATOM 67 C ARG A 7 -2.397 -2.523 -3.505 1.00 0.00 C ATOM 68 O ARG A 7 -1.945 -2.666 -4.624 1.00 0.00 O ATOM 69 CB ARG A 7 -4.701 -3.529 -3.588 1.00 0.00 C ATOM 70 CG ARG A 7 -5.747 -4.215 -2.706 1.00 0.00 C ATOM 71 CD ARG A 7 -6.873 -4.772 -3.581 1.00 0.00 C ATOM 72 NE ARG A 7 -7.517 -3.574 -4.189 1.00 0.00 N ATOM 73 CZ ARG A 7 -8.747 -3.640 -4.626 1.00 0.00 C ATOM 74 NH1 ARG A 7 -9.415 -4.760 -4.546 1.00 0.00 N ATOM 75 NH2 ARG A 7 -9.311 -2.585 -5.148 1.00 0.00 N ATOM 0 H ARG A 7 -4.283 -2.469 -1.318 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.852 -4.533 -2.996 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.995 -2.498 -3.783 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.639 -4.031 -4.554 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.284 -5.020 -2.135 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.151 -3.505 -1.985 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.483 -5.442 -4.347 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.586 -5.346 -2.989 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.997 -2.700 -4.264 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.977 -5.587 -4.141 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -10.375 -4.807 -4.888 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.792 -1.710 -5.215 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.271 -2.636 -5.489 1.00 0.00 H new ATOM 89 N CYS A 8 -2.101 -1.476 -2.785 1.00 0.00 N ATOM 90 CA CYS A 8 -1.191 -0.429 -3.333 1.00 0.00 C ATOM 91 C CYS A 8 -0.252 0.087 -2.240 1.00 0.00 C ATOM 92 O CYS A 8 0.483 1.034 -2.440 1.00 0.00 O ATOM 93 CB CYS A 8 -2.116 0.688 -3.812 1.00 0.00 C ATOM 94 SG CYS A 8 -1.380 1.504 -5.251 1.00 0.00 S ATOM 0 H CYS A 8 -2.449 -1.300 -1.842 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.561 -0.812 -4.136 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.093 0.280 -4.072 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.275 1.411 -3.012 1.00 0.00 H new ATOM 99 N ARG A 9 -0.269 -0.526 -1.087 1.00 0.00 N ATOM 100 CA ARG A 9 0.626 -0.064 0.013 1.00 0.00 C ATOM 101 C ARG A 9 1.997 -0.740 -0.102 1.00 0.00 C ATOM 102 O ARG A 9 2.718 -0.869 0.869 1.00 0.00 O ATOM 103 CB ARG A 9 -0.076 -0.486 1.304 1.00 0.00 C ATOM 104 CG ARG A 9 -0.021 -2.008 1.446 1.00 0.00 C ATOM 105 CD ARG A 9 -0.432 -2.403 2.865 1.00 0.00 C ATOM 106 NE ARG A 9 -1.756 -1.752 3.077 1.00 0.00 N ATOM 107 CZ ARG A 9 -2.205 -1.557 4.287 1.00 0.00 C ATOM 108 NH1 ARG A 9 -1.499 -1.932 5.320 1.00 0.00 N ATOM 109 NH2 ARG A 9 -3.365 -0.988 4.466 1.00 0.00 N ATOM 0 H ARG A 9 -0.862 -1.324 -0.860 1.00 0.00 H new ATOM 0 HA ARG A 9 0.799 1.012 -0.020 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.403 -0.013 2.161 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.113 -0.149 1.293 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.686 -2.476 0.720 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.986 -2.368 1.234 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.503 -3.486 2.969 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.299 -2.060 3.598 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.313 -1.458 2.274 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.593 -2.379 5.183 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.854 -1.777 6.264 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.920 -0.696 3.661 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.718 -0.835 5.411 1.00 0.00 H new ATOM 123 N TRP A 10 2.361 -1.169 -1.279 1.00 0.00 N ATOM 124 CA TRP A 10 3.684 -1.834 -1.455 1.00 0.00 C ATOM 125 C TRP A 10 4.763 -1.071 -0.683 1.00 0.00 C ATOM 126 O TRP A 10 5.107 -1.416 0.430 1.00 0.00 O ATOM 127 CB TRP A 10 3.959 -1.772 -2.958 1.00 0.00 C ATOM 128 CG TRP A 10 3.318 -2.943 -3.634 1.00 0.00 C ATOM 129 CD1 TRP A 10 2.214 -2.878 -4.410 1.00 0.00 C ATOM 130 CD2 TRP A 10 3.722 -4.343 -3.611 1.00 0.00 C ATOM 131 NE1 TRP A 10 1.913 -4.149 -4.867 1.00 0.00 N ATOM 132 CE2 TRP A 10 2.812 -5.086 -4.401 1.00 0.00 C ATOM 133 CE3 TRP A 10 4.777 -5.034 -2.987 1.00 0.00 C ATOM 134 CZ2 TRP A 10 2.946 -6.466 -4.567 1.00 0.00 C ATOM 135 CZ3 TRP A 10 4.914 -6.422 -3.152 1.00 0.00 C ATOM 136 CH2 TRP A 10 3.999 -7.136 -3.941 1.00 0.00 C ATOM 0 H TRP A 10 1.800 -1.088 -2.127 1.00 0.00 H new ATOM 0 HA TRP A 10 3.686 -2.858 -1.080 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.569 -0.842 -3.371 1.00 0.00 H new ATOM 0 HB3 TRP A 10 5.033 -1.776 -3.142 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.657 -1.981 -4.637 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.123 -4.367 -5.474 1.00 0.00 H new ATOM 0 HE3 TRP A 10 5.486 -4.494 -2.377 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 2.240 -7.011 -5.176 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.728 -6.943 -2.669 1.00 0.00 H new ATOM 0 HH2 TRP A 10 4.109 -8.203 -4.064 1.00 0.00 H new ATOM 147 N ARG A 11 5.298 -0.035 -1.268 1.00 0.00 N ATOM 148 CA ARG A 11 6.355 0.756 -0.575 1.00 0.00 C ATOM 149 C ARG A 11 5.813 1.345 0.730 1.00 0.00 C ATOM 150 O ARG A 11 6.561 1.702 1.619 1.00 0.00 O ATOM 151 CB ARG A 11 6.710 1.875 -1.552 1.00 0.00 C ATOM 152 CG ARG A 11 5.531 2.842 -1.662 1.00 0.00 C ATOM 153 CD ARG A 11 5.164 3.037 -3.134 1.00 0.00 C ATOM 154 NE ARG A 11 3.995 2.143 -3.364 1.00 0.00 N ATOM 155 CZ ARG A 11 3.318 2.222 -4.479 1.00 0.00 C ATOM 156 NH1 ARG A 11 3.663 3.085 -5.396 1.00 0.00 N ATOM 157 NH2 ARG A 11 2.293 1.438 -4.677 1.00 0.00 N ATOM 0 H ARG A 11 5.048 0.299 -2.199 1.00 0.00 H new ATOM 0 HA ARG A 11 7.219 0.145 -0.313 1.00 0.00 H new ATOM 0 HB2 ARG A 11 7.599 2.405 -1.209 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.946 1.458 -2.531 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.675 2.452 -1.112 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.790 3.800 -1.211 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.912 4.077 -3.343 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.997 2.773 -3.786 1.00 0.00 H new ATOM 0 HE ARG A 11 3.722 1.468 -2.650 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.463 3.700 -5.243 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.133 3.145 -6.265 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.021 0.764 -3.961 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.764 1.500 -5.547 1.00 0.00 H new ATOM 171 N CYS A 12 4.519 1.459 0.848 1.00 0.00 N ATOM 172 CA CYS A 12 3.931 2.032 2.092 1.00 0.00 C ATOM 173 C CYS A 12 4.243 1.138 3.294 1.00 0.00 C ATOM 174 O CYS A 12 3.374 0.489 3.843 1.00 0.00 O ATOM 175 CB CYS A 12 2.427 2.079 1.830 1.00 0.00 C ATOM 176 SG CYS A 12 1.647 3.212 3.004 1.00 0.00 S ATOM 0 H CYS A 12 3.843 1.180 0.137 1.00 0.00 H new ATOM 0 HA CYS A 12 4.337 3.017 2.324 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.235 2.407 0.809 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.998 1.082 1.930 1.00 0.00 H new ATOM 181 N ARG A 13 5.479 1.103 3.709 1.00 0.00 N ATOM 182 CA ARG A 13 5.851 0.254 4.877 1.00 0.00 C ATOM 183 C ARG A 13 5.083 0.701 6.124 1.00 0.00 C ATOM 184 O ARG A 13 3.932 0.360 6.311 1.00 0.00 O ATOM 185 CB ARG A 13 7.353 0.474 5.066 1.00 0.00 C ATOM 186 CG ARG A 13 7.614 1.931 5.456 1.00 0.00 C ATOM 187 CD ARG A 13 8.788 1.995 6.434 1.00 0.00 C ATOM 188 NE ARG A 13 8.418 3.058 7.410 1.00 0.00 N ATOM 189 CZ ARG A 13 9.255 3.407 8.350 1.00 0.00 C ATOM 190 NH1 ARG A 13 10.416 2.819 8.448 1.00 0.00 N ATOM 191 NH2 ARG A 13 8.927 4.346 9.195 1.00 0.00 N ATOM 0 H ARG A 13 6.248 1.626 3.290 1.00 0.00 H new ATOM 0 HA ARG A 13 5.610 -0.797 4.715 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.734 -0.194 5.839 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.885 0.233 4.146 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.835 2.522 4.567 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.723 2.362 5.912 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.940 1.037 6.932 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.718 2.238 5.919 1.00 0.00 H new ATOM 0 HE ARG A 13 7.508 3.515 7.344 1.00 0.00 H new ATOM 0 HH11 ARG A 13 10.673 2.084 7.789 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.067 3.095 9.184 1.00 0.00 H new ATOM 0 HH21 ARG A 13 8.019 4.805 9.120 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.578 4.621 9.930 1.00 0.00 H new TER 205 ARG A 13