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+ 162:sc= 0.024 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=-0.028) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.137 4.922 -0.802 1.00 11.43 N ATOM 2 CA CYS A 1 0.990 4.286 -0.164 1.00 35.35 C ATOM 3 C CYS A 1 0.032 3.722 -1.209 1.00 42.32 C ATOM 4 O CYS A 1 -0.267 4.375 -2.211 1.00 72.44 O ATOM 5 CB CYS A 1 0.258 5.285 0.731 1.00 1.43 C ATOM 6 SG CYS A 1 1.207 5.808 2.195 1.00 71.11 S ATOM 0 H3 CYS A 1 2.608 5.551 -0.121 1.00 11.43 H new ATOM 0 HA CYS A 1 1.356 3.463 0.449 1.00 35.35 H new ATOM 0 HB2 CYS A 1 0.005 6.166 0.142 1.00 1.43 H new ATOM 0 HB3 CYS A 1 -0.681 4.841 1.060 1.00 1.43 H new ATOM 10 N THR A 2 -0.449 2.507 -0.969 1.00 64.31 N ATOM 11 CA THR A 2 -1.374 1.856 -1.888 1.00 64.14 C ATOM 12 C THR A 2 -2.814 1.983 -1.403 1.00 52.44 C ATOM 13 O THR A 2 -3.069 2.083 -0.202 1.00 63.11 O ATOM 14 CB THR A 2 -1.035 0.362 -2.062 1.00 44.51 C ATOM 15 OG1 THR A 2 -1.166 -0.318 -0.810 1.00 61.32 O ATOM 16 CG2 THR A 2 0.379 0.188 -2.595 1.00 65.32 C ATOM 0 H THR A 2 -0.213 1.953 -0.145 1.00 64.31 H new ATOM 0 HA THR A 2 -1.271 2.361 -2.849 1.00 64.14 H new ATOM 0 HB THR A 2 -1.733 -0.066 -2.782 1.00 44.51 H new ATOM 0 HG1 THR A 2 -0.951 -1.267 -0.929 1.00 61.32 H new ATOM 0 HG21 THR A 2 0.596 -0.874 -2.710 1.00 65.32 H new ATOM 0 HG22 THR A 2 0.467 0.683 -3.562 1.00 65.32 H new ATOM 0 HG23 THR A 2 1.088 0.630 -1.895 1.00 65.32 H new ATOM 24 N HIS A 3 -3.754 1.981 -2.343 1.00 33.42 N ATOM 25 CA HIS A 3 -5.169 2.096 -2.012 1.00 43.53 C ATOM 26 C HIS A 3 -5.740 0.746 -1.594 1.00 65.14 C ATOM 27 O HIS A 3 -4.999 -0.214 -1.375 1.00 34.40 O ATOM 28 CB HIS A 3 -5.952 2.647 -3.203 1.00 51.21 C ATOM 29 CG HIS A 3 -5.349 3.886 -3.792 1.00 0.32 C ATOM 30 ND1 HIS A 3 -4.474 3.865 -4.857 1.00 34.34 N ATOM 31 CD2 HIS A 3 -5.506 5.189 -3.462 1.00 1.31 C ATOM 32 CE1 HIS A 3 -4.113 5.100 -5.156 1.00 43.53 C ATOM 33 NE2 HIS A 3 -4.726 5.923 -4.323 1.00 3.21 N ATOM 0 H HIS A 3 -3.560 1.901 -3.341 1.00 33.42 H new ATOM 0 HA HIS A 3 -5.265 2.787 -1.174 1.00 43.53 H new ATOM 0 HB2 HIS A 3 -6.012 1.879 -3.975 1.00 51.21 H new ATOM 0 HB3 HIS A 3 -6.973 2.863 -2.888 1.00 51.21 H new ATOM 0 HD2 HIS A 3 -6.128 5.579 -2.670 1.00 1.31 H new ATOM 0 HE1 HIS A 3 -3.434 5.388 -5.945 1.00 43.53 H new ATOM 0 HE2 HIS A 3 -4.635 6.939 -4.320 1.00 3.21 H new ATOM 87 N TRP A 6 -5.703 -1.986 2.495 1.00 31.31 N ATOM 88 CA TRP A 6 -4.386 -2.320 3.027 1.00 1.12 C ATOM 89 C TRP A 6 -3.468 -1.103 3.007 1.00 35.14 C ATOM 90 O TRP A 6 -2.661 -0.921 2.094 1.00 53.12 O ATOM 91 CB TRP A 6 -3.760 -3.461 2.223 1.00 5.01 C ATOM 92 CG TRP A 6 -2.832 -4.317 3.030 1.00 65.24 C ATOM 93 CD1 TRP A 6 -1.479 -4.423 2.882 1.00 51.04 C ATOM 94 CD2 TRP A 6 -3.188 -5.187 4.110 1.00 0.34 C ATOM 95 NE1 TRP A 6 -0.973 -5.308 3.805 1.00 74.41 N ATOM 96 CE2 TRP A 6 -2.001 -5.789 4.571 1.00 53.02 C ATOM 97 CE3 TRP A 6 -4.396 -5.514 4.736 1.00 3.23 C ATOM 98 CZ2 TRP A 6 -1.988 -6.699 5.625 1.00 21.43 C ATOM 99 CZ3 TRP A 6 -4.382 -6.418 5.780 1.00 34.13 C ATOM 100 CH2 TRP A 6 -3.184 -7.002 6.217 1.00 13.23 C ATOM 0 HA TRP A 6 -4.510 -2.642 4.061 1.00 1.12 H new ATOM 0 HB2 TRP A 6 -4.554 -4.085 1.813 1.00 5.01 H new ATOM 0 HB3 TRP A 6 -3.214 -3.043 1.377 1.00 5.01 H new ATOM 0 HD1 TRP A 6 -0.892 -3.890 2.148 1.00 51.04 H new ATOM 0 HE1 TRP A 6 0.009 -5.565 3.903 1.00 74.41 H new ATOM 0 HE3 TRP A 6 -5.323 -5.067 4.408 1.00 3.23 H new ATOM 0 HZ2 TRP A 6 -1.067 -7.150 5.963 1.00 21.43 H new ATOM 0 HZ3 TRP A 6 -5.309 -6.680 6.268 1.00 34.13 H new ATOM 0 HH2 TRP A 6 -3.206 -7.705 7.037 1.00 13.23 H new ATOM 110 N PRO A 7 -3.589 -0.250 4.034 1.00 22.23 N ATOM 111 CA PRO A 7 -2.776 0.964 4.155 1.00 14.00 C ATOM 112 C PRO A 7 -1.315 0.654 4.459 1.00 10.33 C ATOM 113 O PRO A 7 -0.950 0.395 5.606 1.00 44.23 O ATOM 114 CB PRO A 7 -3.420 1.705 5.329 1.00 54.42 C ATOM 115 CG PRO A 7 -4.074 0.640 6.138 1.00 71.13 C ATOM 116 CD PRO A 7 -4.529 -0.405 5.157 1.00 43.41 C ATOM 0 HA PRO A 7 -2.758 1.538 3.228 1.00 14.00 H new ATOM 0 HB2 PRO A 7 -2.674 2.244 5.913 1.00 54.42 H new ATOM 0 HB3 PRO A 7 -4.146 2.440 4.982 1.00 54.42 H new ATOM 0 HG2 PRO A 7 -3.378 0.218 6.863 1.00 71.13 H new ATOM 0 HG3 PRO A 7 -4.917 1.040 6.701 1.00 71.13 H new ATOM 0 HD2 PRO A 7 -4.482 -1.406 5.585 1.00 43.41 H new ATOM 0 HD3 PRO A 7 -5.560 -0.241 4.844 1.00 43.41 H new ATOM 121 N ILE A 8 -0.482 0.685 3.424 1.00 31.34 N ATOM 122 CA ILE A 8 0.942 0.408 3.581 1.00 24.23 C ATOM 123 C ILE A 8 1.774 1.251 2.622 1.00 72.00 C ATOM 124 O ILE A 8 1.421 1.412 1.452 1.00 52.45 O ATOM 125 CB ILE A 8 1.256 -1.081 3.343 1.00 43.12 C ATOM 126 CG1 ILE A 8 0.878 -1.483 1.916 1.00 15.20 C ATOM 127 CG2 ILE A 8 0.519 -1.946 4.355 1.00 41.14 C ATOM 128 CD1 ILE A 8 2.026 -1.382 0.937 1.00 72.11 C ATOM 0 H ILE A 8 -0.768 0.899 2.468 1.00 31.34 H new ATOM 0 HA ILE A 8 1.202 0.666 4.608 1.00 24.23 H new ATOM 0 HB ILE A 8 2.327 -1.236 3.473 1.00 43.12 H new ATOM 0 HG12 ILE A 8 0.505 -2.507 1.922 1.00 15.20 H new ATOM 0 HG13 ILE A 8 0.061 -0.848 1.573 1.00 15.20 H new ATOM 0 HG21 ILE A 8 0.751 -2.996 4.174 1.00 41.14 H new ATOM 0 HG22 ILE A 8 0.832 -1.674 5.363 1.00 41.14 H new ATOM 0 HG23 ILE A 8 -0.555 -1.789 4.254 1.00 41.14 H new ATOM 0 HD11 ILE A 8 1.686 -1.682 -0.054 1.00 72.11 H new ATOM 0 HD12 ILE A 8 2.385 -0.353 0.902 1.00 72.11 H new ATOM 0 HD13 ILE A 8 2.836 -2.038 1.257 1.00 72.11 H new ATOM 139 N CYS A 9 2.884 1.786 3.122 1.00 23.10 N ATOM 140 CA CYS A 9 3.768 2.611 2.311 1.00 31.22 C ATOM 141 C CYS A 9 5.080 1.885 2.025 1.00 31.21 C ATOM 142 O CYS A 9 5.573 1.122 2.854 1.00 53.11 O ATOM 143 CB CYS A 9 4.052 3.939 3.016 1.00 31.01 C ATOM 144 SG CYS A 9 2.564 4.937 3.343 1.00 4.13 S ATOM 0 H CYS A 9 3.191 1.662 4.087 1.00 23.10 H new ATOM 0 HA CYS A 9 3.268 2.810 1.363 1.00 31.22 H new ATOM 0 HB2 CYS A 9 4.556 3.736 3.961 1.00 31.01 H new ATOM 0 HB3 CYS A 9 4.741 4.522 2.406 1.00 31.01 H new ATOM 148 N PHE A 10 5.639 2.128 0.844 1.00 21.41 N ATOM 149 CA PHE A 10 6.892 1.498 0.447 1.00 52.04 C ATOM 150 C PHE A 10 8.086 2.348 0.867 1.00 41.13 C ATOM 151 O PHE A 10 7.966 3.546 1.131 1.00 52.14 O ATOM 152 CB PHE A 10 6.918 1.271 -1.065 1.00 72.53 C ATOM 153 CG PHE A 10 6.297 -0.028 -1.488 1.00 23.44 C ATOM 154 CD1 PHE A 10 6.722 -1.226 -0.938 1.00 72.00 C ATOM 155 CD2 PHE A 10 5.287 -0.052 -2.437 1.00 53.42 C ATOM 156 CE1 PHE A 10 6.152 -2.425 -1.326 1.00 60.14 C ATOM 157 CE2 PHE A 10 4.714 -1.247 -2.828 1.00 62.33 C ATOM 158 CZ PHE A 10 5.146 -2.435 -2.272 1.00 14.30 C ATOM 0 H PHE A 10 5.244 2.757 0.145 1.00 21.41 H new ATOM 0 HA PHE A 10 6.960 0.534 0.952 1.00 52.04 H new ATOM 0 HB2 PHE A 10 6.395 2.091 -1.556 1.00 72.53 H new ATOM 0 HB3 PHE A 10 7.951 1.300 -1.411 1.00 72.53 H new ATOM 0 HD1 PHE A 10 7.508 -1.224 -0.197 1.00 72.00 H new ATOM 0 HD2 PHE A 10 4.944 0.873 -2.876 1.00 53.42 H new ATOM 0 HE1 PHE A 10 6.493 -3.352 -0.890 1.00 60.14 H new ATOM 0 HE2 PHE A 10 3.928 -1.252 -3.569 1.00 62.33 H new ATOM 0 HZ PHE A 10 4.698 -3.370 -2.576 1.00 14.30 H new ATOM 167 N PRO A 11 9.270 1.720 0.929 1.00 55.33 N ATOM 168 CA PRO A 11 10.509 2.400 1.317 1.00 12.23 C ATOM 169 C PRO A 11 10.981 3.389 0.256 1.00 1.22 C ATOM 170 O PRO A 11 11.916 4.158 0.485 1.00 41.23 O ATOM 171 CB PRO A 11 11.512 1.254 1.463 1.00 14.04 C ATOM 172 CG PRO A 11 10.986 0.175 0.580 1.00 41.54 C ATOM 173 CD PRO A 11 9.488 0.295 0.628 1.00 72.42 C ATOM 0 HA PRO A 11 10.384 2.992 2.224 1.00 12.23 H new ATOM 0 HB2 PRO A 11 12.512 1.562 1.159 1.00 14.04 H new ATOM 0 HB3 PRO A 11 11.583 0.919 2.498 1.00 14.04 H new ATOM 0 HG2 PRO A 11 11.354 0.291 -0.439 1.00 41.54 H new ATOM 0 HG3 PRO A 11 11.310 -0.806 0.927 1.00 41.54 H new ATOM 0 HD2 PRO A 11 9.031 0.010 -0.320 1.00 72.42 H new ATOM 0 HD3 PRO A 11 9.058 -0.348 1.395 1.00 72.42 H new ATOM 178 N ASP A 12 10.330 3.365 -0.902 1.00 10.20 N ATOM 179 CA ASP A 12 10.683 4.262 -1.995 1.00 71.04 C ATOM 180 C ASP A 12 9.780 5.493 -2.003 1.00 10.00 C ATOM 181 O ASP A 12 10.202 6.582 -2.387 1.00 11.21 O ATOM 182 CB ASP A 12 10.581 3.532 -3.335 1.00 61.10 C ATOM 183 CG ASP A 12 11.731 2.568 -3.558 1.00 73.20 C ATOM 184 OD1 ASP A 12 12.879 3.037 -3.700 1.00 23.12 O ATOM 185 OD2 ASP A 12 11.482 1.345 -3.586 1.00 70.40 O ATOM 0 H ASP A 12 9.555 2.734 -1.107 1.00 10.20 H new ATOM 0 HA ASP A 12 11.712 4.589 -1.845 1.00 71.04 H new ATOM 0 HB2 ASP A 12 9.639 2.985 -3.377 1.00 61.10 H new ATOM 0 HB3 ASP A 12 10.561 4.263 -4.143 1.00 61.10 H new ATOM 189 N GLY A 13 8.535 5.308 -1.578 1.00 44.11 N ATOM 190 CA GLY A 13 7.592 6.411 -1.544 1.00 22.22 C ATOM 191 C GLY A 13 6.307 6.097 -2.284 1.00 60.42 C ATOM 192 O GLY A 13 6.133 6.491 -3.436 1.00 33.34 O ATOM 0 H GLY A 13 8.162 4.415 -1.257 1.00 44.11 H new ATOM 0 HA2 GLY A 13 7.360 6.655 -0.507 1.00 22.22 H new ATOM 0 HA3 GLY A 13 8.055 7.294 -1.984 1.00 22.22 H new ATOM 196 N ARG A 14 5.402 5.382 -1.622 1.00 34.24 N ATOM 197 CA ARG A 14 4.128 5.013 -2.225 1.00 20.33 C ATOM 198 C ARG A 14 3.237 4.294 -1.215 1.00 73.11 C ATOM 199 O ARG A 14 3.463 3.126 -0.894 1.00 2.11 O ATOM 200 CB ARG A 14 4.358 4.119 -3.445 1.00 62.15 C ATOM 201 CG ARG A 14 3.075 3.588 -4.061 1.00 12.14 C ATOM 202 CD ARG A 14 2.275 4.697 -4.728 1.00 15.11 C ATOM 203 NE ARG A 14 3.002 5.302 -5.842 1.00 0.31 N ATOM 204 CZ ARG A 14 3.190 4.698 -7.010 1.00 4.10 C ATOM 205 NH1 ARG A 14 2.706 3.479 -7.217 1.00 52.31 N ATOM 206 NH2 ARG A 14 3.861 5.311 -7.977 1.00 13.33 N ATOM 0 H ARG A 14 5.529 5.047 -0.667 1.00 34.24 H new ATOM 0 HA ARG A 14 3.625 5.927 -2.542 1.00 20.33 H new ATOM 0 HB2 ARG A 14 4.907 4.682 -4.199 1.00 62.15 H new ATOM 0 HB3 ARG A 14 4.987 3.278 -3.155 1.00 62.15 H new ATOM 0 HG2 ARG A 14 3.314 2.819 -4.795 1.00 12.14 H new ATOM 0 HG3 ARG A 14 2.469 3.114 -3.289 1.00 12.14 H new ATOM 0 HD2 ARG A 14 1.328 4.295 -5.089 1.00 15.11 H new ATOM 0 HD3 ARG A 14 2.035 5.464 -3.992 1.00 15.11 H new ATOM 0 HE ARG A 14 3.386 6.239 -5.716 1.00 0.31 H new ATOM 0 HH11 ARG A 14 2.188 3.004 -6.478 1.00 52.31 H new ATOM 0 HH12 ARG A 14 2.852 3.018 -8.115 1.00 52.31 H new ATOM 0 HH21 ARG A 14 4.234 6.248 -7.824 1.00 13.33 H new ATOM 0 HH22 ARG A 14 4.004 4.845 -8.873 1.00 13.33 H new