USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 70 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 14 ARG C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 14 ARG C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 147:sc= 0.575 (180deg=0.16) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.296 USER MOD Single : A 3 HIS : no HD1:sc= -0.0344 X(o=-0.034,f=-0.38) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.704 4.099 -2.056 1.00 71.23 N ATOM 2 CA CYS A 1 1.638 3.751 -1.123 1.00 52.52 C ATOM 3 C CYS A 1 0.327 3.507 -1.863 1.00 43.23 C ATOM 4 O CYS A 1 0.088 4.067 -2.933 1.00 12.23 O ATOM 5 CB CYS A 1 1.454 4.866 -0.091 1.00 63.30 C ATOM 6 SG CYS A 1 3.013 5.495 0.610 1.00 45.45 S ATOM 0 H3 CYS A 1 3.361 4.765 -1.600 1.00 71.23 H new ATOM 0 HA CYS A 1 1.922 2.832 -0.610 1.00 52.52 H new ATOM 0 HB2 CYS A 1 0.918 5.693 -0.557 1.00 63.30 H new ATOM 0 HB3 CYS A 1 0.827 4.496 0.720 1.00 63.30 H new ATOM 10 N THR A 2 -0.523 2.664 -1.286 1.00 25.31 N ATOM 11 CA THR A 2 -1.812 2.343 -1.889 1.00 34.04 C ATOM 12 C THR A 2 -2.962 2.700 -0.956 1.00 22.43 C ATOM 13 O THR A 2 -2.760 3.340 0.078 1.00 34.14 O ATOM 14 CB THR A 2 -1.905 0.849 -2.253 1.00 43.43 C ATOM 15 OG1 THR A 2 -3.017 0.625 -3.126 1.00 54.43 O ATOM 16 CG2 THR A 2 -2.057 -0.003 -1.002 1.00 70.01 C ATOM 0 H THR A 2 -0.342 2.190 -0.401 1.00 25.31 H new ATOM 0 HA THR A 2 -1.891 2.937 -2.799 1.00 34.04 H new ATOM 0 HB THR A 2 -0.983 0.563 -2.760 1.00 43.43 H new ATOM 0 HG1 THR A 2 -3.068 -0.327 -3.354 1.00 54.43 H new ATOM 0 HG21 THR A 2 -2.121 -1.054 -1.283 1.00 70.01 H new ATOM 0 HG22 THR A 2 -1.195 0.147 -0.352 1.00 70.01 H new ATOM 0 HG23 THR A 2 -2.965 0.287 -0.473 1.00 70.01 H new ATOM 24 N HIS A 3 -4.167 2.283 -1.324 1.00 40.31 N ATOM 25 CA HIS A 3 -5.353 2.559 -0.517 1.00 15.44 C ATOM 26 C HIS A 3 -6.528 1.699 -0.968 1.00 51.23 C ATOM 27 O HIS A 3 -6.688 1.421 -2.155 1.00 4.51 O ATOM 28 CB HIS A 3 -5.724 4.042 -0.608 1.00 34.24 C ATOM 29 CG HIS A 3 -5.375 4.821 0.622 1.00 15.45 C ATOM 30 ND1 HIS A 3 -5.953 4.590 1.850 1.00 32.33 N ATOM 31 CD2 HIS A 3 -4.496 5.836 0.806 1.00 23.11 C ATOM 32 CE1 HIS A 3 -5.450 5.427 2.738 1.00 11.54 C ATOM 33 NE2 HIS A 3 -4.564 6.196 2.130 1.00 54.41 N ATOM 0 H HIS A 3 -4.351 1.752 -2.176 1.00 40.31 H new ATOM 0 HA HIS A 3 -5.123 2.313 0.520 1.00 15.44 H new ATOM 0 HB2 HIS A 3 -5.215 4.484 -1.465 1.00 34.24 H new ATOM 0 HB3 HIS A 3 -6.795 4.130 -0.793 1.00 34.24 H new ATOM 0 HD2 HIS A 3 -3.861 6.279 0.053 1.00 23.11 H new ATOM 0 HE1 HIS A 3 -5.717 5.475 3.783 1.00 11.54 H new ATOM 0 HE2 HIS A 3 -4.019 6.936 2.572 1.00 54.41 H new ATOM 87 N TRP A 6 -6.518 -2.240 3.706 1.00 34.34 N ATOM 88 CA TRP A 6 -5.285 -2.374 4.477 1.00 31.24 C ATOM 89 C TRP A 6 -4.066 -2.091 3.606 1.00 34.04 C ATOM 90 O TRP A 6 -3.239 -2.966 3.350 1.00 55.22 O ATOM 91 CB TRP A 6 -5.185 -3.780 5.073 1.00 51.22 C ATOM 92 CG TRP A 6 -5.909 -3.922 6.378 1.00 44.21 C ATOM 93 CD1 TRP A 6 -5.349 -4.080 7.614 1.00 2.50 C ATOM 94 CD2 TRP A 6 -7.327 -3.925 6.575 1.00 52.00 C ATOM 95 NE1 TRP A 6 -6.333 -4.178 8.569 1.00 34.33 N ATOM 96 CE2 TRP A 6 -7.554 -4.087 7.956 1.00 41.40 C ATOM 97 CE3 TRP A 6 -8.425 -3.803 5.722 1.00 60.30 C ATOM 98 CZ2 TRP A 6 -8.837 -4.129 8.499 1.00 22.34 C ATOM 99 CZ3 TRP A 6 -9.697 -3.848 6.261 1.00 75.42 C ATOM 100 CH2 TRP A 6 -9.895 -4.008 7.639 1.00 32.04 C ATOM 0 HA TRP A 6 -5.308 -1.643 5.286 1.00 31.24 H new ATOM 0 HB2 TRP A 6 -5.589 -4.499 4.361 1.00 51.22 H new ATOM 0 HB3 TRP A 6 -4.135 -4.032 5.219 1.00 51.22 H new ATOM 0 HD1 TRP A 6 -4.288 -4.122 7.812 1.00 2.50 H new ATOM 0 HE1 TRP A 6 -6.179 -4.299 9.570 1.00 34.33 H new ATOM 0 HE3 TRP A 6 -8.283 -3.676 4.659 1.00 60.30 H new ATOM 0 HZ2 TRP A 6 -8.991 -4.253 9.561 1.00 22.34 H new ATOM 0 HZ3 TRP A 6 -10.553 -3.758 5.609 1.00 75.42 H new ATOM 0 HH2 TRP A 6 -10.901 -4.036 8.030 1.00 32.04 H new ATOM 110 N PRO A 7 -3.948 -0.838 3.140 1.00 31.14 N ATOM 111 CA PRO A 7 -2.832 -0.409 2.292 1.00 75.43 C ATOM 112 C PRO A 7 -1.513 -0.355 3.057 1.00 24.32 C ATOM 113 O PRO A 7 -1.455 -0.687 4.240 1.00 34.50 O ATOM 114 CB PRO A 7 -3.247 0.993 1.841 1.00 31.23 C ATOM 115 CG PRO A 7 -4.172 1.474 2.904 1.00 43.01 C ATOM 116 CD PRO A 7 -4.897 0.257 3.406 1.00 52.55 C ATOM 0 HA PRO A 7 -2.656 -1.101 1.468 1.00 75.43 H new ATOM 0 HB2 PRO A 7 -2.382 1.649 1.742 1.00 31.23 H new ATOM 0 HB3 PRO A 7 -3.740 0.967 0.869 1.00 31.23 H new ATOM 0 HG2 PRO A 7 -3.621 1.960 3.710 1.00 43.01 H new ATOM 0 HG3 PRO A 7 -4.872 2.209 2.508 1.00 43.01 H new ATOM 0 HD2 PRO A 7 -5.131 0.338 4.468 1.00 52.55 H new ATOM 0 HD3 PRO A 7 -5.841 0.107 2.882 1.00 52.55 H new ATOM 121 N ILE A 8 -0.455 0.069 2.372 1.00 2.54 N ATOM 122 CA ILE A 8 0.862 0.171 2.988 1.00 73.12 C ATOM 123 C ILE A 8 1.682 1.285 2.348 1.00 55.32 C ATOM 124 O ILE A 8 1.262 1.896 1.366 1.00 64.14 O ATOM 125 CB ILE A 8 1.639 -1.154 2.873 1.00 3.12 C ATOM 126 CG1 ILE A 8 1.323 -1.845 1.544 1.00 43.33 C ATOM 127 CG2 ILE A 8 1.305 -2.067 4.042 1.00 22.01 C ATOM 128 CD1 ILE A 8 1.655 -1.004 0.331 1.00 25.21 C ATOM 0 H ILE A 8 -0.485 0.347 1.391 1.00 2.54 H new ATOM 0 HA ILE A 8 0.702 0.400 4.042 1.00 73.12 H new ATOM 0 HB ILE A 8 2.706 -0.934 2.901 1.00 3.12 H new ATOM 0 HG12 ILE A 8 1.878 -2.781 1.490 1.00 43.33 H new ATOM 0 HG13 ILE A 8 0.264 -2.101 1.520 1.00 43.33 H new ATOM 0 HG21 ILE A 8 1.862 -2.999 3.946 1.00 22.01 H new ATOM 0 HG22 ILE A 8 1.577 -1.576 4.976 1.00 22.01 H new ATOM 0 HG23 ILE A 8 0.236 -2.281 4.043 1.00 22.01 H new ATOM 0 HD11 ILE A 8 1.405 -1.557 -0.575 1.00 25.21 H new ATOM 0 HD12 ILE A 8 1.080 -0.079 0.361 1.00 25.21 H new ATOM 0 HD13 ILE A 8 2.720 -0.770 0.331 1.00 25.21 H new ATOM 139 N CYS A 9 2.859 1.544 2.911 1.00 0.11 N ATOM 140 CA CYS A 9 3.742 2.582 2.397 1.00 65.42 C ATOM 141 C CYS A 9 5.180 2.082 2.307 1.00 52.03 C ATOM 142 O CYS A 9 5.724 1.549 3.276 1.00 10.44 O ATOM 143 CB CYS A 9 3.678 3.823 3.289 1.00 42.14 C ATOM 144 SG CYS A 9 3.865 5.397 2.393 1.00 32.23 S ATOM 0 H CYS A 9 3.222 1.047 3.725 1.00 0.11 H new ATOM 0 HA CYS A 9 3.405 2.844 1.394 1.00 65.42 H new ATOM 0 HB2 CYS A 9 2.724 3.829 3.816 1.00 42.14 H new ATOM 0 HB3 CYS A 9 4.460 3.754 4.046 1.00 42.14 H new ATOM 148 N PHE A 10 5.789 2.253 1.139 1.00 32.41 N ATOM 149 CA PHE A 10 7.164 1.817 0.922 1.00 72.44 C ATOM 150 C PHE A 10 8.148 2.930 1.268 1.00 14.21 C ATOM 151 O PHE A 10 7.797 4.109 1.324 1.00 22.50 O ATOM 152 CB PHE A 10 7.359 1.379 -0.531 1.00 73.13 C ATOM 153 CG PHE A 10 7.011 -0.062 -0.776 1.00 15.30 C ATOM 154 CD1 PHE A 10 7.589 -1.066 -0.017 1.00 61.31 C ATOM 155 CD2 PHE A 10 6.103 -0.409 -1.762 1.00 64.53 C ATOM 156 CE1 PHE A 10 7.271 -2.393 -0.243 1.00 65.14 C ATOM 157 CE2 PHE A 10 5.780 -1.734 -1.991 1.00 74.13 C ATOM 158 CZ PHE A 10 6.363 -2.726 -1.227 1.00 13.35 C ATOM 0 H PHE A 10 5.352 2.690 0.328 1.00 32.41 H new ATOM 0 HA PHE A 10 7.358 0.969 1.578 1.00 72.44 H new ATOM 0 HB2 PHE A 10 6.745 2.007 -1.177 1.00 73.13 H new ATOM 0 HB3 PHE A 10 8.398 1.547 -0.816 1.00 73.13 H new ATOM 0 HD1 PHE A 10 8.295 -0.810 0.759 1.00 61.31 H new ATOM 0 HD2 PHE A 10 5.642 0.364 -2.359 1.00 64.53 H new ATOM 0 HE1 PHE A 10 7.733 -3.168 0.350 1.00 65.14 H new ATOM 0 HE2 PHE A 10 5.073 -1.993 -2.766 1.00 74.13 H new ATOM 0 HZ PHE A 10 6.108 -3.761 -1.400 1.00 13.35 H new ATOM 167 N PRO A 11 9.412 2.549 1.504 1.00 73.34 N ATOM 168 CA PRO A 11 10.474 3.498 1.846 1.00 51.13 C ATOM 169 C PRO A 11 10.859 4.389 0.669 1.00 75.35 C ATOM 170 O PRO A 11 11.177 5.565 0.847 1.00 1.22 O ATOM 171 CB PRO A 11 11.647 2.596 2.241 1.00 32.32 C ATOM 172 CG PRO A 11 11.397 1.317 1.517 1.00 53.31 C ATOM 173 CD PRO A 11 9.904 1.161 1.453 1.00 41.23 C ATOM 0 HA PRO A 11 10.165 4.186 2.633 1.00 51.13 H new ATOM 0 HB2 PRO A 11 12.601 3.036 1.951 1.00 32.32 H new ATOM 0 HB3 PRO A 11 11.682 2.441 3.319 1.00 32.32 H new ATOM 0 HG2 PRO A 11 11.829 1.344 0.517 1.00 53.31 H new ATOM 0 HG3 PRO A 11 11.855 0.477 2.040 1.00 53.31 H new ATOM 0 HD2 PRO A 11 9.592 0.658 0.538 1.00 41.23 H new ATOM 0 HD3 PRO A 11 9.526 0.570 2.287 1.00 41.23 H new ATOM 178 N ASP A 12 10.828 3.821 -0.530 1.00 24.22 N ATOM 179 CA ASP A 12 11.171 4.563 -1.738 1.00 55.44 C ATOM 180 C ASP A 12 10.141 5.651 -2.018 1.00 1.02 C ATOM 181 O ASP A 12 10.439 6.651 -2.668 1.00 41.13 O ATOM 182 CB ASP A 12 11.271 3.615 -2.934 1.00 1.13 C ATOM 183 CG ASP A 12 11.374 4.357 -4.253 1.00 34.03 C ATOM 184 OD1 ASP A 12 10.657 3.979 -5.202 1.00 3.03 O ATOM 185 OD2 ASP A 12 12.171 5.315 -4.334 1.00 35.03 O ATOM 0 H ASP A 12 10.569 2.848 -0.693 1.00 24.22 H new ATOM 0 HA ASP A 12 12.139 5.038 -1.581 1.00 55.44 H new ATOM 0 HB2 ASP A 12 12.143 2.972 -2.813 1.00 1.13 H new ATOM 0 HB3 ASP A 12 10.396 2.965 -2.953 1.00 1.13 H new ATOM 189 N GLY A 13 8.922 5.446 -1.526 1.00 43.54 N ATOM 190 CA GLY A 13 7.864 6.416 -1.736 1.00 54.15 C ATOM 191 C GLY A 13 6.757 5.885 -2.625 1.00 32.33 C ATOM 192 O GLY A 13 6.527 6.406 -3.717 1.00 70.22 O ATOM 0 H GLY A 13 8.649 4.625 -0.986 1.00 43.54 H new ATOM 0 HA2 GLY A 13 7.444 6.705 -0.772 1.00 54.15 H new ATOM 0 HA3 GLY A 13 8.285 7.316 -2.184 1.00 54.15 H new ATOM 196 N ARG A 14 6.074 4.845 -2.158 1.00 35.04 N ATOM 197 CA ARG A 14 4.988 4.241 -2.921 1.00 11.44 C ATOM 198 C ARG A 14 3.949 3.620 -1.991 1.00 51.45 C ATOM 199 O ARG A 14 4.221 2.624 -1.319 1.00 21.44 O ATOM 200 CB ARG A 14 5.536 3.177 -3.874 1.00 73.40 C ATOM 201 CG ARG A 14 5.901 3.717 -5.246 1.00 3.24 C ATOM 202 CD ARG A 14 6.485 2.630 -6.135 1.00 11.34 C ATOM 203 NE ARG A 14 5.449 1.888 -6.848 1.00 24.34 N ATOM 204 CZ ARG A 14 4.759 2.383 -7.869 1.00 51.12 C ATOM 205 NH1 ARG A 14 4.995 3.617 -8.296 1.00 53.12 N ATOM 206 NH2 ARG A 14 3.831 1.646 -8.465 1.00 21.33 N ATOM 0 H ARG A 14 6.253 4.403 -1.256 1.00 35.04 H new ATOM 0 HA ARG A 14 4.506 5.027 -3.503 1.00 11.44 H new ATOM 0 HB2 ARG A 14 6.419 2.721 -3.426 1.00 73.40 H new ATOM 0 HB3 ARG A 14 4.793 2.388 -3.990 1.00 73.40 H new ATOM 0 HG2 ARG A 14 5.015 4.139 -5.720 1.00 3.24 H new ATOM 0 HG3 ARG A 14 6.622 4.528 -5.139 1.00 3.24 H new ATOM 0 HD2 ARG A 14 7.169 3.080 -6.855 1.00 11.34 H new ATOM 0 HD3 ARG A 14 7.071 1.941 -5.527 1.00 11.34 H new ATOM 0 HE ARG A 14 5.244 0.936 -6.545 1.00 24.34 H new ATOM 0 HH11 ARG A 14 5.707 4.187 -7.840 1.00 53.12 H new ATOM 0 HH12 ARG A 14 4.464 3.996 -9.080 1.00 53.12 H new ATOM 0 HH21 ARG A 14 3.646 0.697 -8.139 1.00 21.33 H new ATOM 0 HH22 ARG A 14 3.302 2.028 -9.249 1.00 21.33 H new