USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 85 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot -94:sc= 0.473 USER MOD Single : A 10 HIS : no HD1:sc= -0.0807 X(o=-0.081,f=-0.36) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.864 -1.279 3.003 1.00 3.22 N ATOM 2 CA CYS A 1 0.131 -0.293 2.598 1.00 12.24 C ATOM 3 C CYS A 1 1.507 -0.652 3.153 1.00 61.44 C ATOM 4 O CYS A 1 1.652 -0.953 4.339 1.00 75.54 O ATOM 5 CB CYS A 1 -0.278 1.101 3.077 1.00 60.13 C ATOM 6 SG CYS A 1 0.334 2.456 2.024 1.00 31.13 S ATOM 0 H3 CYS A 1 -1.792 -1.015 2.615 1.00 3.22 H new ATOM 0 HA CYS A 1 0.186 -0.293 1.509 1.00 12.24 H new ATOM 0 HB2 CYS A 1 -1.366 1.153 3.123 1.00 60.13 H new ATOM 0 HB3 CYS A 1 0.091 1.248 4.092 1.00 60.13 H new ATOM 10 N THR A 2 2.516 -0.615 2.287 1.00 11.34 N ATOM 11 CA THR A 2 3.880 -0.936 2.690 1.00 43.51 C ATOM 12 C THR A 2 4.825 0.225 2.403 1.00 4.42 C ATOM 13 O THR A 2 4.530 1.088 1.576 1.00 73.03 O ATOM 14 CB THR A 2 4.397 -2.195 1.968 1.00 12.41 C ATOM 15 OG1 THR A 2 4.113 -2.107 0.566 1.00 0.45 O ATOM 16 CG2 THR A 2 3.758 -3.449 2.544 1.00 50.22 C ATOM 0 H THR A 2 2.414 -0.366 1.303 1.00 11.34 H new ATOM 0 HA THR A 2 3.857 -1.125 3.763 1.00 43.51 H new ATOM 0 HB THR A 2 5.475 -2.256 2.116 1.00 12.41 H new ATOM 0 HG1 THR A 2 4.446 -2.910 0.114 1.00 0.45 H new ATOM 0 HG21 THR A 2 4.138 -4.325 2.019 1.00 50.22 H new ATOM 0 HG22 THR A 2 4.001 -3.527 3.604 1.00 50.22 H new ATOM 0 HG23 THR A 2 2.676 -3.394 2.423 1.00 50.22 H new ATOM 24 N ALA A 3 5.960 0.242 3.093 1.00 51.22 N ATOM 25 CA ALA A 3 6.950 1.296 2.910 1.00 73.22 C ATOM 26 C ALA A 3 7.882 0.977 1.745 1.00 2.14 C ATOM 27 O ALA A 3 9.104 0.976 1.898 1.00 11.50 O ATOM 28 CB ALA A 3 7.749 1.497 4.188 1.00 44.43 C ATOM 0 H ALA A 3 6.217 -0.463 3.784 1.00 51.22 H new ATOM 0 HA ALA A 3 6.422 2.220 2.676 1.00 73.22 H new ATOM 0 HB1 ALA A 3 8.485 2.287 4.037 1.00 44.43 H new ATOM 0 HB2 ALA A 3 7.076 1.778 4.998 1.00 44.43 H new ATOM 0 HB3 ALA A 3 8.260 0.570 4.447 1.00 44.43 H new ATOM 34 N SER A 4 7.298 0.708 0.583 1.00 53.41 N ATOM 35 CA SER A 4 8.077 0.383 -0.608 1.00 44.54 C ATOM 36 C SER A 4 8.641 1.648 -1.249 1.00 30.23 C ATOM 37 O SER A 4 8.306 2.763 -0.848 1.00 44.32 O ATOM 38 CB SER A 4 7.213 -0.373 -1.618 1.00 21.14 C ATOM 39 OG SER A 4 7.970 -0.750 -2.756 1.00 44.33 O ATOM 0 H SER A 4 6.288 0.708 0.439 1.00 53.41 H new ATOM 0 HA SER A 4 8.909 -0.253 -0.306 1.00 44.54 H new ATOM 0 HB2 SER A 4 6.791 -1.261 -1.148 1.00 21.14 H new ATOM 0 HB3 SER A 4 6.376 0.253 -1.926 1.00 21.14 H new ATOM 0 HG SER A 4 7.876 -0.067 -3.452 1.00 44.33 H new ATOM 44 N ILE A 5 9.499 1.466 -2.247 1.00 33.30 N ATOM 45 CA ILE A 5 10.109 2.590 -2.946 1.00 3.12 C ATOM 46 C ILE A 5 10.039 2.402 -4.457 1.00 25.20 C ATOM 47 O ILE A 5 10.889 1.749 -5.065 1.00 53.11 O ATOM 48 CB ILE A 5 11.579 2.781 -2.530 1.00 61.23 C ATOM 49 CG1 ILE A 5 12.251 3.832 -3.416 1.00 31.13 C ATOM 50 CG2 ILE A 5 12.327 1.458 -2.608 1.00 43.31 C ATOM 51 CD1 ILE A 5 11.551 5.173 -3.398 1.00 55.12 C ATOM 0 H ILE A 5 9.788 0.550 -2.590 1.00 33.30 H new ATOM 0 HA ILE A 5 9.543 3.479 -2.667 1.00 3.12 H new ATOM 0 HB ILE A 5 11.607 3.132 -1.498 1.00 61.23 H new ATOM 0 HG12 ILE A 5 13.282 3.965 -3.090 1.00 31.13 H new ATOM 0 HG13 ILE A 5 12.286 3.463 -4.441 1.00 31.13 H new ATOM 0 HG21 ILE A 5 13.365 1.609 -2.311 1.00 43.31 H new ATOM 0 HG22 ILE A 5 11.859 0.736 -1.939 1.00 43.31 H new ATOM 0 HG23 ILE A 5 12.293 1.081 -3.630 1.00 43.31 H new ATOM 0 HD11 ILE A 5 12.081 5.869 -4.048 1.00 55.12 H new ATOM 0 HD12 ILE A 5 10.527 5.054 -3.753 1.00 55.12 H new ATOM 0 HD13 ILE A 5 11.539 5.564 -2.380 1.00 55.12 H new ATOM 62 N PRO A 6 9.005 2.987 -5.080 1.00 62.34 N ATOM 63 CA PRO A 6 7.990 3.766 -4.366 1.00 33.13 C ATOM 64 C PRO A 6 7.096 2.890 -3.494 1.00 2.44 C ATOM 65 O PRO A 6 7.077 1.665 -3.615 1.00 15.15 O ATOM 66 CB PRO A 6 7.176 4.406 -5.494 1.00 24.35 C ATOM 67 CG PRO A 6 7.361 3.496 -6.657 1.00 12.01 C ATOM 68 CD PRO A 6 8.750 2.934 -6.529 1.00 1.41 C ATOM 0 HA PRO A 6 8.436 4.488 -3.682 1.00 33.13 H new ATOM 0 HB2 PRO A 6 6.124 4.493 -5.223 1.00 24.35 H new ATOM 0 HB3 PRO A 6 7.532 5.412 -5.718 1.00 24.35 H new ATOM 0 HG2 PRO A 6 6.616 2.700 -6.651 1.00 12.01 H new ATOM 0 HG3 PRO A 6 7.244 4.036 -7.597 1.00 12.01 H new ATOM 0 HD2 PRO A 6 8.808 1.915 -6.911 1.00 1.41 H new ATOM 0 HD3 PRO A 6 9.476 3.525 -7.087 1.00 1.41 H new ATOM 73 N PRO A 7 6.335 3.530 -2.594 1.00 51.51 N ATOM 74 CA PRO A 7 5.424 2.829 -1.685 1.00 1.32 C ATOM 75 C PRO A 7 4.226 2.229 -2.415 1.00 43.21 C ATOM 76 O PRO A 7 3.878 2.658 -3.515 1.00 43.40 O ATOM 77 CB PRO A 7 4.967 3.928 -0.723 1.00 31.11 C ATOM 78 CG PRO A 7 5.120 5.194 -1.493 1.00 41.44 C ATOM 79 CD PRO A 7 6.306 4.989 -2.395 1.00 43.22 C ATOM 0 HA PRO A 7 5.909 1.986 -1.192 1.00 1.32 H new ATOM 0 HB2 PRO A 7 3.933 3.777 -0.412 1.00 31.11 H new ATOM 0 HB3 PRO A 7 5.574 3.939 0.182 1.00 31.11 H new ATOM 0 HG2 PRO A 7 4.222 5.410 -2.072 1.00 41.44 H new ATOM 0 HG3 PRO A 7 5.279 6.040 -0.825 1.00 41.44 H new ATOM 0 HD2 PRO A 7 6.190 5.521 -3.339 1.00 43.22 H new ATOM 0 HD3 PRO A 7 7.227 5.350 -1.937 1.00 43.22 H new ATOM 84 N ILE A 8 3.600 1.234 -1.796 1.00 1.11 N ATOM 85 CA ILE A 8 2.440 0.578 -2.386 1.00 63.40 C ATOM 86 C ILE A 8 1.209 0.734 -1.500 1.00 35.14 C ATOM 87 O ILE A 8 1.291 0.614 -0.277 1.00 41.15 O ATOM 88 CB ILE A 8 2.702 -0.923 -2.620 1.00 64.24 C ATOM 89 CG1 ILE A 8 4.039 -1.123 -3.340 1.00 11.50 C ATOM 90 CG2 ILE A 8 1.566 -1.540 -3.421 1.00 61.13 C ATOM 91 CD1 ILE A 8 4.125 -0.403 -4.666 1.00 50.45 C ATOM 0 H ILE A 8 3.877 0.865 -0.886 1.00 1.11 H new ATOM 0 HA ILE A 8 2.258 1.062 -3.345 1.00 63.40 H new ATOM 0 HB ILE A 8 2.752 -1.424 -1.653 1.00 64.24 H new ATOM 0 HG12 ILE A 8 4.846 -0.776 -2.694 1.00 11.50 H new ATOM 0 HG13 ILE A 8 4.198 -2.189 -3.504 1.00 11.50 H new ATOM 0 HG21 ILE A 8 1.765 -2.600 -3.578 1.00 61.13 H new ATOM 0 HG22 ILE A 8 0.630 -1.424 -2.874 1.00 61.13 H new ATOM 0 HG23 ILE A 8 1.487 -1.039 -4.386 1.00 61.13 H new ATOM 0 HD11 ILE A 8 5.099 -0.590 -5.119 1.00 50.45 H new ATOM 0 HD12 ILE A 8 3.341 -0.767 -5.329 1.00 50.45 H new ATOM 0 HD13 ILE A 8 3.998 0.668 -4.507 1.00 50.45 H new ATOM 102 N CYS A 9 0.067 1.000 -2.125 1.00 50.45 N ATOM 103 CA CYS A 9 -1.183 1.173 -1.395 1.00 45.14 C ATOM 104 C CYS A 9 -2.368 0.684 -2.222 1.00 70.44 C ATOM 105 O CYS A 9 -2.514 1.043 -3.392 1.00 60.15 O ATOM 106 CB CYS A 9 -1.380 2.643 -1.021 1.00 14.34 C ATOM 107 SG CYS A 9 -0.272 3.230 0.300 1.00 71.01 S ATOM 0 H CYS A 9 -0.018 1.101 -3.136 1.00 50.45 H new ATOM 0 HA CYS A 9 -1.128 0.577 -0.484 1.00 45.14 H new ATOM 0 HB2 CYS A 9 -1.226 3.256 -1.909 1.00 14.34 H new ATOM 0 HB3 CYS A 9 -2.413 2.791 -0.706 1.00 14.34 H new ATOM 111 N HIS A 10 -3.212 -0.140 -1.609 1.00 5.31 N ATOM 112 CA HIS A 10 -4.385 -0.678 -2.289 1.00 21.25 C ATOM 113 C HIS A 10 -5.669 -0.147 -1.660 1.00 32.14 C ATOM 114 O HIS A 10 -6.702 -0.817 -1.670 1.00 72.22 O ATOM 115 CB HIS A 10 -4.373 -2.206 -2.238 1.00 21.25 C ATOM 116 CG HIS A 10 -3.395 -2.830 -3.185 1.00 42.13 C ATOM 117 ND1 HIS A 10 -2.866 -2.160 -4.270 1.00 1.43 N ATOM 118 CD2 HIS A 10 -2.848 -4.068 -3.206 1.00 12.51 C ATOM 119 CE1 HIS A 10 -2.038 -2.961 -4.917 1.00 21.11 C ATOM 120 NE2 HIS A 10 -2.009 -4.124 -4.291 1.00 41.13 N ATOM 0 H HIS A 10 -3.106 -0.450 -0.643 1.00 5.31 H new ATOM 0 HA HIS A 10 -4.351 -0.356 -3.330 1.00 21.25 H new ATOM 0 HB2 HIS A 10 -4.137 -2.525 -1.223 1.00 21.25 H new ATOM 0 HB3 HIS A 10 -5.373 -2.577 -2.465 1.00 21.25 H new ATOM 0 HD2 HIS A 10 -3.037 -4.864 -2.500 1.00 12.51 H new ATOM 0 HE1 HIS A 10 -1.480 -2.708 -5.806 1.00 21.11 H new ATOM 0 HE2 HIS A 10 -1.453 -4.933 -4.569 1.00 41.13 H new ATOM 147 N ARG A 12 -7.903 1.045 1.564 1.00 75.44 N ATOM 148 CA ARG A 12 -8.032 0.774 2.989 1.00 62.42 C ATOM 149 C ARG A 12 -7.822 -0.709 3.281 1.00 20.14 C ATOM 150 O ARG A 12 -8.535 -1.298 4.094 1.00 24.43 O ATOM 151 CB ARG A 12 -9.409 1.214 3.491 1.00 71.34 C ATOM 152 CG ARG A 12 -9.414 1.657 4.945 1.00 11.21 C ATOM 153 CD ARG A 12 -10.796 1.517 5.564 1.00 23.24 C ATOM 154 NE ARG A 12 -10.730 1.316 7.009 1.00 23.11 N ATOM 155 CZ ARG A 12 -11.752 1.535 7.829 1.00 43.43 C ATOM 156 NH1 ARG A 12 -11.614 1.329 9.134 1.00 53.34 N ATOM 157 NH2 ARG A 12 -12.912 1.960 7.348 1.00 35.02 N ATOM 0 HA ARG A 12 -7.263 1.342 3.513 1.00 62.42 H new ATOM 0 HB2 ARG A 12 -9.768 2.034 2.869 1.00 71.34 H new ATOM 0 HB3 ARG A 12 -10.111 0.390 3.369 1.00 71.34 H new ATOM 0 HG2 ARG A 12 -8.698 1.061 5.511 1.00 11.21 H new ATOM 0 HG3 ARG A 12 -9.087 2.695 5.012 1.00 11.21 H new ATOM 0 HD2 ARG A 12 -11.382 2.410 5.349 1.00 23.24 H new ATOM 0 HD3 ARG A 12 -11.316 0.676 5.104 1.00 23.24 H new ATOM 0 HE ARG A 12 -9.851 0.990 7.411 1.00 23.11 H new ATOM 0 HH11 ARG A 12 -10.723 1.002 9.507 1.00 53.34 H new ATOM 0 HH12 ARG A 12 -12.399 1.497 9.763 1.00 53.34 H new ATOM 0 HH21 ARG A 12 -13.021 2.119 6.346 1.00 35.02 H new ATOM 0 HH22 ARG A 12 -13.695 2.127 7.979 1.00 35.02 H new ATOM 168 N TRP A 13 -6.841 -1.305 2.614 1.00 11.23 N ATOM 169 CA TRP A 13 -6.538 -2.720 2.802 1.00 52.01 C ATOM 170 C TRP A 13 -5.104 -2.909 3.284 1.00 64.04 C ATOM 171 O TRP A 13 -4.870 -3.253 4.444 1.00 72.14 O ATOM 172 CB TRP A 13 -6.756 -3.487 1.497 1.00 4.23 C ATOM 173 CG TRP A 13 -8.151 -4.014 1.344 1.00 1.33 C ATOM 174 CD1 TRP A 13 -8.548 -5.318 1.434 1.00 53.53 C ATOM 175 CD2 TRP A 13 -9.331 -3.251 1.073 1.00 1.30 C ATOM 176 NE1 TRP A 13 -9.904 -5.410 1.234 1.00 14.33 N ATOM 177 CE2 TRP A 13 -10.408 -4.156 1.013 1.00 53.24 C ATOM 178 CE3 TRP A 13 -9.583 -1.890 0.879 1.00 72.12 C ATOM 179 CZ2 TRP A 13 -11.714 -3.744 0.764 1.00 50.04 C ATOM 180 CZ3 TRP A 13 -10.880 -1.482 0.632 1.00 41.41 C ATOM 181 CH2 TRP A 13 -11.932 -2.405 0.577 1.00 44.10 C ATOM 0 H TRP A 13 -6.242 -0.831 1.938 1.00 11.23 H new ATOM 0 HA TRP A 13 -7.212 -3.113 3.563 1.00 52.01 H new ATOM 0 HB2 TRP A 13 -6.529 -2.832 0.656 1.00 4.23 H new ATOM 0 HB3 TRP A 13 -6.054 -4.319 1.451 1.00 4.23 H new ATOM 0 HD1 TRP A 13 -7.893 -6.153 1.633 1.00 53.53 H new ATOM 0 HE1 TRP A 13 -10.448 -6.273 1.248 1.00 14.33 H new ATOM 0 HE3 TRP A 13 -8.779 -1.170 0.921 1.00 72.12 H new ATOM 0 HZ2 TRP A 13 -12.526 -4.455 0.720 1.00 50.04 H new ATOM 0 HZ3 TRP A 13 -11.086 -0.433 0.479 1.00 41.41 H new ATOM 0 HH2 TRP A 13 -12.935 -2.054 0.383 1.00 44.10 H new ATOM 191 N ARG A 14 -4.148 -2.683 2.389 1.00 31.23 N ATOM 192 CA ARG A 14 -2.736 -2.830 2.725 1.00 35.22 C ATOM 193 C ARG A 14 -1.944 -1.603 2.289 1.00 42.43 C ATOM 194 O ARG A 14 -2.330 -0.901 1.354 1.00 34.33 O ATOM 195 CB ARG A 14 -2.162 -4.084 2.062 1.00 1.01 C ATOM 196 CG ARG A 14 -2.682 -5.382 2.658 1.00 25.20 C ATOM 197 CD ARG A 14 -1.888 -5.785 3.892 1.00 70.02 C ATOM 198 NE ARG A 14 -2.340 -5.081 5.088 1.00 61.50 N ATOM 199 CZ ARG A 14 -1.813 -5.269 6.294 1.00 33.44 C ATOM 200 NH1 ARG A 14 -2.278 -4.590 7.335 1.00 35.40 N ATOM 201 NH2 ARG A 14 -0.823 -6.134 6.460 1.00 21.52 N ATOM 0 H ARG A 14 -4.325 -2.397 1.426 1.00 31.23 H new ATOM 0 HA ARG A 14 -2.653 -2.928 3.807 1.00 35.22 H new ATOM 0 HB2 ARG A 14 -2.398 -4.062 0.998 1.00 1.01 H new ATOM 0 HB3 ARG A 14 -1.076 -4.065 2.148 1.00 1.01 H new ATOM 0 HG2 ARG A 14 -3.733 -5.267 2.922 1.00 25.20 H new ATOM 0 HG3 ARG A 14 -2.625 -6.175 1.912 1.00 25.20 H new ATOM 0 HD2 ARG A 14 -1.981 -6.860 4.047 1.00 70.02 H new ATOM 0 HD3 ARG A 14 -0.831 -5.577 3.727 1.00 70.02 H new ATOM 0 HE ARG A 14 -3.101 -4.409 4.993 1.00 61.50 H new ATOM 0 HH11 ARG A 14 -3.040 -3.924 7.210 1.00 35.40 H new ATOM 0 HH12 ARG A 14 -1.873 -4.735 8.260 1.00 35.40 H new ATOM 0 HH21 ARG A 14 -0.464 -6.657 5.662 1.00 21.52 H new ATOM 0 HH22 ARG A 14 -0.420 -6.277 7.386 1.00 21.52 H new