USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 117 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 2 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 156:sc= -0.0265 (180deg=-0.763) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N CYS A 2 0.238 3.168 2.023 1.00 2.54 N ATOM 16 CA CYS A 2 0.377 3.623 3.401 1.00 60.33 C ATOM 17 C CYS A 2 -0.954 4.138 3.940 1.00 61.41 C ATOM 18 O CYS A 2 -1.876 4.429 3.177 1.00 40.31 O ATOM 19 CB CYS A 2 1.437 4.723 3.492 1.00 42.23 C ATOM 20 SG CYS A 2 3.088 4.214 2.914 1.00 13.45 S ATOM 0 HA CYS A 2 0.691 2.774 4.008 1.00 60.33 H new ATOM 0 HB2 CYS A 2 1.107 5.580 2.906 1.00 42.23 H new ATOM 0 HB3 CYS A 2 1.513 5.055 4.527 1.00 42.23 H new ATOM 0 HG CYS A 2 3.914 5.211 3.028 1.00 13.45 H new ATOM 25 N ARG A 3 -1.047 4.249 5.262 1.00 13.44 N ATOM 26 CA ARG A 3 -2.265 4.727 5.904 1.00 35.14 C ATOM 27 C ARG A 3 -1.946 5.789 6.953 1.00 63.54 C ATOM 28 O ARG A 3 -1.072 5.599 7.798 1.00 42.24 O ATOM 29 CB ARG A 3 -3.015 3.563 6.555 1.00 61.12 C ATOM 30 CG ARG A 3 -4.009 2.884 5.626 1.00 54.52 C ATOM 31 CD ARG A 3 -5.135 2.219 6.403 1.00 33.12 C ATOM 32 NE ARG A 3 -6.367 2.141 5.624 1.00 63.33 N ATOM 33 CZ ARG A 3 -6.566 1.259 4.652 1.00 14.35 C ATOM 34 NH1 ARG A 3 -5.619 0.384 4.341 1.00 25.54 N1+ ATOM 35 NH2 ARG A 3 -7.715 1.250 3.989 1.00 23.34 N ATOM 0 H ARG A 3 -0.294 4.014 5.908 1.00 13.44 H new ATOM 0 HA ARG A 3 -2.897 5.175 5.138 1.00 35.14 H new ATOM 0 HB2 ARG A 3 -2.292 2.825 6.902 1.00 61.12 H new ATOM 0 HB3 ARG A 3 -3.544 3.929 7.435 1.00 61.12 H new ATOM 0 HG2 ARG A 3 -4.426 3.619 4.937 1.00 54.52 H new ATOM 0 HG3 ARG A 3 -3.493 2.138 5.022 1.00 54.52 H new ATOM 0 HD2 ARG A 3 -4.828 1.215 6.697 1.00 33.12 H new ATOM 0 HD3 ARG A 3 -5.321 2.777 7.320 1.00 33.12 H new ATOM 0 HE ARG A 3 -7.116 2.800 5.838 1.00 63.33 H new ATOM 0 HH11 ARG A 3 -4.735 0.387 4.849 1.00 25.54 H new ATOM 0 HH12 ARG A 3 -5.775 -0.292 3.594 1.00 25.54 H new ATOM 0 HH21 ARG A 3 -8.446 1.921 4.226 1.00 23.34 H new ATOM 0 HH22 ARG A 3 -7.868 0.572 3.242 1.00 23.34 H new ATOM 49 N ARG A 4 -2.659 6.909 6.889 1.00 64.20 N ATOM 50 CA ARG A 4 -2.451 8.001 7.832 1.00 14.45 C ATOM 51 C ARG A 4 -3.678 8.200 8.715 1.00 10.42 C ATOM 52 O ARG A 4 -4.778 8.457 8.222 1.00 74.52 O ATOM 53 CB ARG A 4 -2.136 9.297 7.080 1.00 44.44 C ATOM 54 CG ARG A 4 -2.085 10.523 7.977 1.00 63.42 C ATOM 55 CD ARG A 4 -1.294 11.653 7.332 1.00 25.53 C ATOM 56 NE ARG A 4 0.146 11.433 7.423 1.00 52.05 N ATOM 57 CZ ARG A 4 1.036 12.061 6.662 1.00 43.33 C ATOM 58 NH1 ARG A 4 0.633 12.946 5.760 1.00 44.22 N1+ ATOM 59 NH2 ARG A 4 2.330 11.806 6.803 1.00 70.54 N ATOM 0 H ARG A 4 -3.385 7.084 6.194 1.00 64.20 H new ATOM 0 HA ARG A 4 -1.606 7.741 8.469 1.00 14.45 H new ATOM 0 HB2 ARG A 4 -1.178 9.189 6.572 1.00 44.44 H new ATOM 0 HB3 ARG A 4 -2.890 9.452 6.309 1.00 44.44 H new ATOM 0 HG2 ARG A 4 -3.099 10.862 8.190 1.00 63.42 H new ATOM 0 HG3 ARG A 4 -1.631 10.258 8.932 1.00 63.42 H new ATOM 0 HD2 ARG A 4 -1.581 11.745 6.285 1.00 25.53 H new ATOM 0 HD3 ARG A 4 -1.548 12.596 7.816 1.00 25.53 H new ATOM 0 HE ARG A 4 0.488 10.760 8.109 1.00 52.05 H new ATOM 0 HH11 ARG A 4 -0.361 13.145 5.650 1.00 44.22 H new ATOM 0 HH12 ARG A 4 1.317 13.427 5.177 1.00 44.22 H new ATOM 0 HH21 ARG A 4 2.643 11.127 7.496 1.00 70.54 H new ATOM 0 HH22 ARG A 4 3.012 12.289 6.218 1.00 70.54 H new ATOM 73 N LEU A 5 -3.484 8.078 10.024 1.00 52.22 N ATOM 74 CA LEU A 5 -4.576 8.243 10.977 1.00 0.13 C ATOM 75 C LEU A 5 -4.244 9.321 12.006 1.00 14.10 C ATOM 76 O LEU A 5 -3.245 9.224 12.720 1.00 75.35 O ATOM 77 CB LEU A 5 -4.865 6.918 11.686 1.00 33.21 C ATOM 78 CG LEU A 5 -4.800 5.663 10.816 1.00 3.53 C ATOM 79 CD1 LEU A 5 -3.380 5.118 10.768 1.00 60.14 C ATOM 80 CD2 LEU A 5 -5.763 4.604 11.333 1.00 15.03 C ATOM 0 H LEU A 5 -2.581 7.866 10.449 1.00 52.22 H new ATOM 0 HA LEU A 5 -5.463 8.554 10.425 1.00 0.13 H new ATOM 0 HB2 LEU A 5 -4.155 6.805 12.505 1.00 33.21 H new ATOM 0 HB3 LEU A 5 -5.858 6.976 12.131 1.00 33.21 H new ATOM 0 HG LEU A 5 -5.098 5.932 9.803 1.00 3.53 H new ATOM 0 HD11 LEU A 5 -3.354 4.225 10.144 1.00 60.14 H new ATOM 0 HD12 LEU A 5 -2.715 5.873 10.349 1.00 60.14 H new ATOM 0 HD13 LEU A 5 -3.053 4.866 11.777 1.00 60.14 H new ATOM 0 HD21 LEU A 5 -5.703 3.718 10.701 1.00 15.03 H new ATOM 0 HD22 LEU A 5 -5.497 4.339 12.356 1.00 15.03 H new ATOM 0 HD23 LEU A 5 -6.780 4.996 11.312 1.00 15.03 H new ATOM 92 N CYS A 6 -5.086 10.344 12.075 1.00 0.12 N ATOM 93 CA CYS A 6 -4.885 11.439 13.015 1.00 40.12 C ATOM 94 C CYS A 6 -5.991 11.466 14.066 1.00 2.11 C ATOM 95 O CYS A 6 -7.176 11.481 13.734 1.00 22.33 O ATOM 96 CB CYS A 6 -4.839 12.776 12.272 1.00 44.20 C ATOM 97 SG CYS A 6 -3.288 13.070 11.362 1.00 25.04 S ATOM 0 H CYS A 6 -5.916 10.438 11.490 1.00 0.12 H new ATOM 0 HA CYS A 6 -3.933 11.279 13.520 1.00 40.12 H new ATOM 0 HB2 CYS A 6 -5.672 12.818 11.571 1.00 44.20 H new ATOM 0 HB3 CYS A 6 -4.985 13.583 12.990 1.00 44.20 H new ATOM 102 N TYR A 7 -5.594 11.472 15.333 1.00 34.44 N ATOM 103 CA TYR A 7 -6.551 11.493 16.433 1.00 74.23 C ATOM 104 C TYR A 7 -5.872 11.893 17.739 1.00 10.40 C ATOM 105 O TYR A 7 -4.763 11.448 18.038 1.00 14.21 O ATOM 106 CB TYR A 7 -7.214 10.125 16.587 1.00 71.33 C ATOM 107 CG TYR A 7 -8.626 10.192 17.126 1.00 11.33 C ATOM 108 CD1 TYR A 7 -8.954 9.612 18.345 1.00 25.15 C ATOM 109 CD2 TYR A 7 -9.631 10.839 16.417 1.00 14.51 C ATOM 110 CE1 TYR A 7 -10.242 9.671 18.840 1.00 4.13 C ATOM 111 CE2 TYR A 7 -10.922 10.902 16.905 1.00 35.22 C ATOM 112 CZ TYR A 7 -11.222 10.317 18.118 1.00 34.25 C ATOM 113 OH TYR A 7 -12.506 10.379 18.608 1.00 63.33 O ATOM 0 H TYR A 7 -4.616 11.463 15.624 1.00 34.44 H new ATOM 0 HA TYR A 7 -7.315 12.234 16.201 1.00 74.23 H new ATOM 0 HB2 TYR A 7 -7.228 9.626 15.618 1.00 71.33 H new ATOM 0 HB3 TYR A 7 -6.609 9.510 17.253 1.00 71.33 H new ATOM 0 HD1 TYR A 7 -8.189 9.106 18.915 1.00 25.15 H new ATOM 0 HD2 TYR A 7 -9.399 11.300 15.468 1.00 14.51 H new ATOM 0 HE1 TYR A 7 -10.480 9.213 19.789 1.00 4.13 H new ATOM 0 HE2 TYR A 7 -11.692 11.406 16.340 1.00 35.22 H new ATOM 0 HH TYR A 7 -13.073 10.870 17.978 1.00 63.33 H new ATOM 123 N LYS A 8 -6.544 12.736 18.516 1.00 0.00 N ATOM 124 CA LYS A 8 -6.009 13.194 19.792 1.00 65.42 C ATOM 125 C LYS A 8 -4.600 13.753 19.621 1.00 44.30 C ATOM 126 O LYS A 8 -3.724 13.514 20.452 1.00 25.31 O ATOM 127 CB LYS A 8 -5.995 12.047 20.805 1.00 4.21 C ATOM 128 CG LYS A 8 -7.380 11.523 21.148 1.00 21.33 C ATOM 129 CD LYS A 8 -7.429 10.960 22.559 1.00 11.55 C ATOM 130 CE LYS A 8 -7.058 9.485 22.584 1.00 70.03 C ATOM 131 NZ LYS A 8 -5.600 9.276 22.363 1.00 42.32 N1+ ATOM 0 H LYS A 8 -7.462 13.116 18.283 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.655 13.990 20.164 1.00 65.42 H new ATOM 0 HB2 LYS A 8 -5.394 11.229 20.407 1.00 4.21 H new ATOM 0 HB3 LYS A 8 -5.507 12.386 21.719 1.00 4.21 H new ATOM 0 HG2 LYS A 8 -8.109 12.328 21.051 1.00 21.33 H new ATOM 0 HG3 LYS A 8 -7.664 10.748 20.436 1.00 21.33 H new ATOM 0 HD2 LYS A 8 -6.746 11.519 23.199 1.00 11.55 H new ATOM 0 HD3 LYS A 8 -8.430 11.091 22.970 1.00 11.55 H new ATOM 0 HE2 LYS A 8 -7.345 9.054 23.543 1.00 70.03 H new ATOM 0 HE3 LYS A 8 -7.621 8.956 21.816 1.00 70.03 H new ATOM 0 HZ1 LYS A 8 -5.314 8.364 22.774 1.00 42.32 H new ATOM 0 HZ2 LYS A 8 -5.400 9.274 21.342 1.00 42.32 H new ATOM 0 HZ3 LYS A 8 -5.066 10.044 22.818 1.00 42.32 H new ATOM 145 N GLN A 9 -4.389 14.495 18.540 1.00 1.34 N ATOM 146 CA GLN A 9 -3.085 15.088 18.262 1.00 74.15 C ATOM 147 C GLN A 9 -2.032 14.007 18.047 1.00 71.13 C ATOM 148 O GLN A 9 -0.872 14.174 18.421 1.00 45.23 O ATOM 149 CB GLN A 9 -2.665 16.006 19.411 1.00 4.24 C ATOM 150 CG GLN A 9 -3.758 16.963 19.857 1.00 52.22 C ATOM 151 CD GLN A 9 -3.358 17.780 21.072 1.00 65.21 C ATOM 152 OE1 GLN A 9 -3.150 18.989 20.978 1.00 34.42 O ATOM 153 NE2 GLN A 9 -3.251 17.121 22.219 1.00 34.10 N ATOM 0 H GLN A 9 -5.103 14.701 17.842 1.00 1.34 H new ATOM 0 HA GLN A 9 -3.167 15.676 17.348 1.00 74.15 H new ATOM 0 HB2 GLN A 9 -2.360 15.395 20.260 1.00 4.24 H new ATOM 0 HB3 GLN A 9 -1.792 16.582 19.104 1.00 4.24 H new ATOM 0 HG2 GLN A 9 -4.004 17.636 19.036 1.00 52.22 H new ATOM 0 HG3 GLN A 9 -4.661 16.397 20.086 1.00 52.22 H new ATOM 0 HE21 GLN A 9 -3.433 16.118 22.250 1.00 34.10 H new ATOM 0 HE22 GLN A 9 -2.987 17.618 23.070 1.00 34.10 H new ATOM 162 N ARG A 10 -2.444 12.898 17.441 1.00 51.23 N ATOM 163 CA ARG A 10 -1.536 11.790 17.177 1.00 62.31 C ATOM 164 C ARG A 10 -1.624 11.350 15.719 1.00 14.43 C ATOM 165 O ARG A 10 -2.556 10.647 15.327 1.00 54.53 O ATOM 166 CB ARG A 10 -1.855 10.609 18.097 1.00 3.32 C ATOM 167 CG ARG A 10 -0.748 9.571 18.164 1.00 61.12 C ATOM 168 CD ARG A 10 -1.253 8.253 18.729 1.00 50.21 C ATOM 169 NE ARG A 10 -2.121 7.552 17.787 1.00 45.13 N ATOM 170 CZ ARG A 10 -2.937 6.562 18.137 1.00 71.44 C ATOM 171 NH1 ARG A 10 -2.995 6.161 19.399 1.00 32.22 N1+ ATOM 172 NH2 ARG A 10 -3.697 5.972 17.222 1.00 0.44 N ATOM 0 H ARG A 10 -3.401 12.744 17.124 1.00 51.23 H new ATOM 0 HA ARG A 10 -0.520 12.132 17.375 1.00 62.31 H new ATOM 0 HB2 ARG A 10 -2.050 10.985 19.101 1.00 3.32 H new ATOM 0 HB3 ARG A 10 -2.771 10.129 17.753 1.00 3.32 H new ATOM 0 HG2 ARG A 10 -0.340 9.408 17.166 1.00 61.12 H new ATOM 0 HG3 ARG A 10 0.066 9.946 18.784 1.00 61.12 H new ATOM 0 HD2 ARG A 10 -0.404 7.618 18.982 1.00 50.21 H new ATOM 0 HD3 ARG A 10 -1.798 8.440 19.654 1.00 50.21 H new ATOM 0 HE ARG A 10 -2.100 7.837 16.808 1.00 45.13 H new ATOM 0 HH11 ARG A 10 -2.413 6.612 20.105 1.00 32.22 H new ATOM 0 HH12 ARG A 10 -3.622 5.401 19.664 1.00 32.22 H new ATOM 0 HH21 ARG A 10 -3.655 6.278 16.250 1.00 0.44 H new ATOM 0 HH22 ARG A 10 -4.323 5.213 17.491 1.00 0.44 H new ATOM 186 N CYS A 11 -0.648 11.768 14.919 1.00 61.34 N ATOM 187 CA CYS A 11 -0.615 11.417 13.505 1.00 43.11 C ATOM 188 C CYS A 11 0.557 10.488 13.202 1.00 14.45 C ATOM 189 O CYS A 11 1.696 10.761 13.581 1.00 72.23 O ATOM 190 CB CYS A 11 -0.512 12.682 12.649 1.00 52.42 C ATOM 191 SG CYS A 11 -1.969 13.772 12.753 1.00 1.12 S ATOM 0 H CYS A 11 0.131 12.351 15.227 1.00 61.34 H new ATOM 0 HA CYS A 11 -1.541 10.895 13.263 1.00 43.11 H new ATOM 0 HB2 CYS A 11 0.371 13.243 12.954 1.00 52.42 H new ATOM 0 HB3 CYS A 11 -0.362 12.393 11.609 1.00 52.42 H new ATOM 196 N VAL A 12 0.269 9.388 12.514 1.00 32.12 N ATOM 197 CA VAL A 12 1.297 8.418 12.159 1.00 73.24 C ATOM 198 C VAL A 12 1.021 7.800 10.792 1.00 73.53 C ATOM 199 O VAL A 12 -0.130 7.682 10.372 1.00 54.13 O ATOM 200 CB VAL A 12 1.395 7.293 13.206 1.00 64.11 C ATOM 201 CG1 VAL A 12 2.042 7.809 14.483 1.00 50.40 C ATOM 202 CG2 VAL A 12 0.020 6.710 13.493 1.00 70.23 C ATOM 0 H VAL A 12 -0.668 9.147 12.191 1.00 32.12 H new ATOM 0 HA VAL A 12 2.243 8.959 12.128 1.00 73.24 H new ATOM 0 HB VAL A 12 2.023 6.498 12.803 1.00 64.11 H new ATOM 0 HG11 VAL A 12 2.103 7.001 15.212 1.00 50.40 H new ATOM 0 HG12 VAL A 12 3.045 8.174 14.261 1.00 50.40 H new ATOM 0 HG13 VAL A 12 1.442 8.622 14.892 1.00 50.40 H new ATOM 0 HG21 VAL A 12 0.109 5.916 14.235 1.00 70.23 H new ATOM 0 HG22 VAL A 12 -0.635 7.493 13.876 1.00 70.23 H new ATOM 0 HG23 VAL A 12 -0.401 6.302 12.574 1.00 70.23 H new ATOM 212 N THR A 13 2.085 7.406 10.101 1.00 51.23 N ATOM 213 CA THR A 13 1.959 6.800 8.780 1.00 73.02 C ATOM 214 C THR A 13 2.433 5.351 8.792 1.00 34.53 C ATOM 215 O THR A 13 3.631 5.080 8.861 1.00 33.25 O ATOM 216 CB THR A 13 2.761 7.582 7.724 1.00 5.24 C ATOM 217 OG1 THR A 13 3.198 8.833 8.268 1.00 65.53 O ATOM 218 CG2 THR A 13 1.921 7.829 6.481 1.00 35.32 C ATOM 0 H THR A 13 3.045 7.495 10.434 1.00 51.23 H new ATOM 0 HA THR A 13 0.901 6.831 8.518 1.00 73.02 H new ATOM 0 HB THR A 13 3.629 6.986 7.444 1.00 5.24 H new ATOM 0 HG1 THR A 13 3.709 9.324 7.591 1.00 65.53 H new ATOM 0 HG21 THR A 13 2.509 8.383 5.749 1.00 35.32 H new ATOM 0 HG22 THR A 13 1.615 6.874 6.053 1.00 35.32 H new ATOM 0 HG23 THR A 13 1.036 8.407 6.749 1.00 35.32 H new ATOM 226 N TYR A 14 1.484 4.424 8.723 1.00 14.33 N ATOM 227 CA TYR A 14 1.805 3.001 8.729 1.00 14.33 C ATOM 228 C TYR A 14 1.746 2.425 7.317 1.00 72.55 C ATOM 229 O TYR A 14 0.698 2.433 6.673 1.00 14.40 O ATOM 230 CB TYR A 14 0.840 2.241 9.641 1.00 14.24 C ATOM 231 CG TYR A 14 1.314 2.143 11.074 1.00 53.01 C ATOM 232 CD1 TYR A 14 1.958 1.004 11.537 1.00 30.54 C ATOM 233 CD2 TYR A 14 1.116 3.192 11.965 1.00 13.14 C ATOM 234 CE1 TYR A 14 2.392 0.910 12.845 1.00 55.01 C ATOM 235 CE2 TYR A 14 1.547 3.107 13.274 1.00 30.23 C ATOM 236 CZ TYR A 14 2.184 1.964 13.710 1.00 53.44 C ATOM 237 OH TYR A 14 2.615 1.874 15.014 1.00 2.04 O ATOM 0 H TYR A 14 0.487 4.632 8.662 1.00 14.33 H new ATOM 0 HA TYR A 14 2.820 2.885 9.109 1.00 14.33 H new ATOM 0 HB2 TYR A 14 -0.131 2.735 9.621 1.00 14.24 H new ATOM 0 HB3 TYR A 14 0.694 1.236 9.245 1.00 14.24 H new ATOM 0 HD1 TYR A 14 2.123 0.177 10.863 1.00 30.54 H new ATOM 0 HD2 TYR A 14 0.617 4.088 11.628 1.00 13.14 H new ATOM 0 HE1 TYR A 14 2.891 0.016 13.188 1.00 55.01 H new ATOM 0 HE2 TYR A 14 1.386 3.931 13.953 1.00 30.23 H new ATOM 0 HH TYR A 14 2.392 2.701 15.490 1.00 2.04 H new