USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 115 hydrogens (2 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+ -121:sc= 0.143 (180deg=-0.0768) USER MOD Single : A 7 LYS NZ :NH3+ 162:sc= -0.213 (180deg=-0.978) USER MOD Single : A 8 LYS NZ :NH3+ -146:sc= -0.276 (180deg=-1.49!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.380 5.369 2.003 1.00 0.00 N ATOM 2 CA GLY A 1 2.944 5.263 3.378 1.00 0.00 C ATOM 3 C GLY A 1 4.459 5.425 3.323 1.00 0.00 C ATOM 4 O GLY A 1 5.040 5.553 2.245 1.00 0.00 O ATOM 0 H1 GLY A 1 1.699 6.154 1.967 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.149 5.546 1.325 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.898 4.481 1.756 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.509 6.029 4.020 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.687 4.298 3.814 1.00 0.00 H new ATOM 10 N LEU A 2 5.092 5.418 4.492 1.00 0.00 N ATOM 11 CA LEU A 2 6.542 5.564 4.568 1.00 0.00 C ATOM 12 C LEU A 2 7.227 4.235 4.285 1.00 0.00 C ATOM 13 O LEU A 2 8.148 4.162 3.472 1.00 0.00 O ATOM 14 CB LEU A 2 6.940 6.073 5.960 1.00 0.00 C ATOM 15 CG LEU A 2 8.468 6.007 6.132 1.00 0.00 C ATOM 16 CD1 LEU A 2 8.898 6.996 7.219 1.00 0.00 C ATOM 17 CD2 LEU A 2 8.904 4.583 6.533 1.00 0.00 C ATOM 0 H LEU A 2 4.628 5.314 5.394 1.00 0.00 H new ATOM 0 HA LEU A 2 6.861 6.285 3.816 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.596 7.099 6.093 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.454 5.472 6.728 1.00 0.00 H new ATOM 0 HG LEU A 2 8.942 6.266 5.185 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.980 6.952 7.344 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.607 8.005 6.928 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.414 6.736 8.160 1.00 0.00 H new ATOM 0 HD21 LEU A 2 9.987 4.554 6.651 1.00 0.00 H new ATOM 0 HD22 LEU A 2 8.429 4.309 7.475 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.604 3.879 5.757 1.00 0.00 H new ATOM 29 N PHE A 3 6.775 3.187 4.958 1.00 0.00 N ATOM 30 CA PHE A 3 7.362 1.870 4.762 1.00 0.00 C ATOM 31 C PHE A 3 7.287 1.478 3.290 1.00 0.00 C ATOM 32 O PHE A 3 8.091 0.679 2.809 1.00 0.00 O ATOM 33 CB PHE A 3 6.640 0.830 5.631 1.00 0.00 C ATOM 34 CG PHE A 3 7.599 0.296 6.670 1.00 0.00 C ATOM 35 CD1 PHE A 3 8.626 -0.575 6.288 1.00 0.00 C ATOM 36 CD2 PHE A 3 7.470 0.682 8.009 1.00 0.00 C ATOM 37 CE1 PHE A 3 9.522 -1.063 7.245 1.00 0.00 C ATOM 38 CE2 PHE A 3 8.367 0.196 8.967 1.00 0.00 C ATOM 39 CZ PHE A 3 9.394 -0.677 8.585 1.00 0.00 C ATOM 0 H PHE A 3 6.014 3.221 5.636 1.00 0.00 H new ATOM 0 HA PHE A 3 8.409 1.903 5.062 1.00 0.00 H new ATOM 0 HB2 PHE A 3 5.775 1.282 6.116 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.268 0.015 5.010 1.00 0.00 H new ATOM 0 HD1 PHE A 3 8.727 -0.870 5.254 1.00 0.00 H new ATOM 0 HD2 PHE A 3 6.678 1.355 8.303 1.00 0.00 H new ATOM 0 HE1 PHE A 3 10.312 -1.737 6.950 1.00 0.00 H new ATOM 0 HE2 PHE A 3 8.268 0.494 10.000 1.00 0.00 H new ATOM 0 HZ PHE A 3 10.087 -1.052 9.324 1.00 0.00 H new ATOM 49 N ASP A 4 6.329 2.059 2.576 1.00 0.00 N ATOM 50 CA ASP A 4 6.180 1.771 1.157 1.00 0.00 C ATOM 51 C ASP A 4 7.482 2.086 0.434 1.00 0.00 C ATOM 52 O ASP A 4 7.905 1.352 -0.459 1.00 0.00 O ATOM 53 CB ASP A 4 5.044 2.609 0.567 1.00 0.00 C ATOM 54 CG ASP A 4 3.714 2.193 1.184 1.00 0.00 C ATOM 55 OD1 ASP A 4 3.570 2.338 2.387 1.00 0.00 O ATOM 56 OD2 ASP A 4 2.858 1.735 0.446 1.00 0.00 O ATOM 0 H ASP A 4 5.653 2.724 2.952 1.00 0.00 H new ATOM 0 HA ASP A 4 5.941 0.715 1.030 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.226 3.667 0.755 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.009 2.479 -0.515 1.00 0.00 H new ATOM 61 N ILE A 5 8.117 3.180 0.840 1.00 0.00 N ATOM 62 CA ILE A 5 9.367 3.593 0.254 1.00 0.00 C ATOM 63 C ILE A 5 10.483 2.641 0.680 1.00 0.00 C ATOM 64 O ILE A 5 11.416 2.379 -0.079 1.00 0.00 O ATOM 65 CB ILE A 5 9.668 5.013 0.726 1.00 0.00 C ATOM 66 CG1 ILE A 5 8.756 5.998 -0.010 1.00 0.00 C ATOM 67 CG2 ILE A 5 11.122 5.351 0.438 1.00 0.00 C ATOM 68 CD1 ILE A 5 7.294 5.721 0.352 1.00 0.00 C ATOM 0 H ILE A 5 7.776 3.795 1.579 1.00 0.00 H new ATOM 0 HA ILE A 5 9.301 3.571 -0.834 1.00 0.00 H new ATOM 0 HB ILE A 5 9.489 5.084 1.799 1.00 0.00 H new ATOM 0 HG12 ILE A 5 9.019 7.021 0.258 1.00 0.00 H new ATOM 0 HG13 ILE A 5 8.898 5.904 -1.087 1.00 0.00 H new ATOM 0 HG21 ILE A 5 11.334 6.365 0.776 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.770 4.650 0.965 1.00 0.00 H new ATOM 0 HG23 ILE A 5 11.307 5.280 -0.634 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.649 6.425 -0.174 1.00 0.00 H new ATOM 0 HD12 ILE A 5 7.034 4.703 0.061 1.00 0.00 H new ATOM 0 HD13 ILE A 5 7.157 5.838 1.427 1.00 0.00 H new ATOM 80 N VAL A 6 10.371 2.124 1.901 1.00 0.00 N ATOM 81 CA VAL A 6 11.366 1.196 2.426 1.00 0.00 C ATOM 82 C VAL A 6 11.318 -0.121 1.660 1.00 0.00 C ATOM 83 O VAL A 6 12.353 -0.723 1.371 1.00 0.00 O ATOM 84 CB VAL A 6 11.101 0.936 3.911 1.00 0.00 C ATOM 85 CG1 VAL A 6 12.075 -0.122 4.430 1.00 0.00 C ATOM 86 CG2 VAL A 6 11.291 2.235 4.698 1.00 0.00 C ATOM 0 H VAL A 6 9.605 2.331 2.542 1.00 0.00 H new ATOM 0 HA VAL A 6 12.355 1.639 2.306 1.00 0.00 H new ATOM 0 HB VAL A 6 10.079 0.579 4.038 1.00 0.00 H new ATOM 0 HG11 VAL A 6 11.884 -0.305 5.487 1.00 0.00 H new ATOM 0 HG12 VAL A 6 11.938 -1.048 3.871 1.00 0.00 H new ATOM 0 HG13 VAL A 6 13.098 0.231 4.302 1.00 0.00 H new ATOM 0 HG21 VAL A 6 11.102 2.051 5.756 1.00 0.00 H new ATOM 0 HG22 VAL A 6 12.312 2.593 4.569 1.00 0.00 H new ATOM 0 HG23 VAL A 6 10.594 2.988 4.331 1.00 0.00 H new ATOM 96 N LYS A 7 10.109 -0.560 1.332 1.00 0.00 N ATOM 97 CA LYS A 7 9.931 -1.805 0.595 1.00 0.00 C ATOM 98 C LYS A 7 10.419 -1.639 -0.841 1.00 0.00 C ATOM 99 O LYS A 7 11.065 -2.529 -1.394 1.00 0.00 O ATOM 100 CB LYS A 7 8.448 -2.208 0.602 1.00 0.00 C ATOM 101 CG LYS A 7 8.181 -3.203 1.738 1.00 0.00 C ATOM 102 CD LYS A 7 8.483 -2.543 3.086 1.00 0.00 C ATOM 103 CE LYS A 7 8.120 -3.506 4.218 1.00 0.00 C ATOM 104 NZ LYS A 7 8.549 -4.886 3.855 1.00 0.00 N ATOM 0 H LYS A 7 9.242 -0.076 1.563 1.00 0.00 H new ATOM 0 HA LYS A 7 10.516 -2.588 1.077 1.00 0.00 H new ATOM 0 HB2 LYS A 7 7.823 -1.324 0.727 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.180 -2.655 -0.355 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.142 -3.533 1.709 1.00 0.00 H new ATOM 0 HG3 LYS A 7 8.801 -4.090 1.610 1.00 0.00 H new ATOM 0 HD2 LYS A 7 9.539 -2.277 3.145 1.00 0.00 H new ATOM 0 HD3 LYS A 7 7.915 -1.618 3.185 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.605 -3.195 5.143 1.00 0.00 H new ATOM 0 HE3 LYS A 7 7.045 -3.484 4.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.589 -5.474 4.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.868 -5.296 3.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.491 -4.852 3.415 1.00 0.00 H new ATOM 118 N LYS A 8 10.114 -0.492 -1.437 1.00 0.00 N ATOM 119 CA LYS A 8 10.537 -0.221 -2.805 1.00 0.00 C ATOM 120 C LYS A 8 12.057 -0.118 -2.871 1.00 0.00 C ATOM 121 O LYS A 8 12.658 -0.284 -3.932 1.00 0.00 O ATOM 122 CB LYS A 8 9.911 1.085 -3.298 1.00 0.00 C ATOM 123 CG LYS A 8 10.082 1.193 -4.816 1.00 0.00 C ATOM 124 CD LYS A 8 9.581 2.560 -5.301 1.00 0.00 C ATOM 125 CE LYS A 8 8.062 2.520 -5.487 1.00 0.00 C ATOM 126 NZ LYS A 8 7.708 1.459 -6.471 1.00 0.00 N ATOM 0 H LYS A 8 9.580 0.259 -0.999 1.00 0.00 H new ATOM 0 HA LYS A 8 10.206 -1.040 -3.443 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.853 1.114 -3.038 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.384 1.935 -2.807 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.131 1.065 -5.083 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.527 0.396 -5.311 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.848 3.332 -4.579 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.065 2.822 -6.242 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.573 2.323 -4.533 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.702 3.488 -5.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.879 1.759 -7.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.511 1.299 -7.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.487 0.577 -5.966 1.00 0.00 H new ATOM 140 N LEU A 9 12.670 0.156 -1.723 1.00 0.00 N ATOM 141 CA LEU A 9 14.103 0.282 -1.635 1.00 0.00 C ATOM 142 C LEU A 9 14.744 -1.095 -1.491 1.00 0.00 C ATOM 143 O LEU A 9 15.550 -1.506 -2.324 1.00 0.00 O ATOM 144 CB LEU A 9 14.437 1.153 -0.420 1.00 0.00 C ATOM 145 CG LEU A 9 15.938 1.094 -0.147 1.00 0.00 C ATOM 146 CD1 LEU A 9 16.516 2.511 -0.074 1.00 0.00 C ATOM 147 CD2 LEU A 9 16.201 0.370 1.178 1.00 0.00 C ATOM 0 H LEU A 9 12.182 0.294 -0.838 1.00 0.00 H new ATOM 0 HA LEU A 9 14.494 0.744 -2.542 1.00 0.00 H new ATOM 0 HB2 LEU A 9 14.130 2.183 -0.602 1.00 0.00 H new ATOM 0 HB3 LEU A 9 13.884 0.805 0.453 1.00 0.00 H new ATOM 0 HG LEU A 9 16.419 0.550 -0.960 1.00 0.00 H new ATOM 0 HD11 LEU A 9 17.587 2.457 0.121 1.00 0.00 H new ATOM 0 HD12 LEU A 9 16.345 3.023 -1.021 1.00 0.00 H new ATOM 0 HD13 LEU A 9 16.028 3.062 0.730 1.00 0.00 H new ATOM 0 HD21 LEU A 9 17.274 0.332 1.365 1.00 0.00 H new ATOM 0 HD22 LEU A 9 15.710 0.907 1.990 1.00 0.00 H new ATOM 0 HD23 LEU A 9 15.806 -0.645 1.123 1.00 0.00 H new ATOM 159 N VAL A 10 14.380 -1.804 -0.430 1.00 0.00 N ATOM 160 CA VAL A 10 14.931 -3.133 -0.196 1.00 0.00 C ATOM 161 C VAL A 10 14.838 -3.960 -1.454 1.00 0.00 C ATOM 162 O VAL A 10 15.825 -4.509 -1.944 1.00 0.00 O ATOM 163 CB VAL A 10 14.155 -3.839 0.935 1.00 0.00 C ATOM 164 CG1 VAL A 10 12.990 -4.690 0.394 1.00 0.00 C ATOM 165 CG2 VAL A 10 15.109 -4.750 1.705 1.00 0.00 C ATOM 0 H VAL A 10 13.714 -1.486 0.274 1.00 0.00 H new ATOM 0 HA VAL A 10 15.977 -3.029 0.094 1.00 0.00 H new ATOM 0 HB VAL A 10 13.740 -3.067 1.583 1.00 0.00 H new ATOM 0 HG11 VAL A 10 12.472 -5.168 1.225 1.00 0.00 H new ATOM 0 HG12 VAL A 10 12.293 -4.050 -0.148 1.00 0.00 H new ATOM 0 HG13 VAL A 10 13.379 -5.454 -0.279 1.00 0.00 H new ATOM 0 HG21 VAL A 10 14.566 -5.252 2.506 1.00 0.00 H new ATOM 0 HG22 VAL A 10 15.527 -5.495 1.028 1.00 0.00 H new ATOM 0 HG23 VAL A 10 15.916 -4.154 2.132 1.00 0.00 H new ATOM 175 N SER A 11 13.624 -4.065 -1.938 1.00 0.00 N ATOM 176 CA SER A 11 13.350 -4.856 -3.116 1.00 0.00 C ATOM 177 C SER A 11 14.295 -4.485 -4.255 1.00 0.00 C ATOM 178 O SER A 11 14.718 -5.344 -5.028 1.00 0.00 O ATOM 179 CB SER A 11 11.901 -4.659 -3.561 1.00 0.00 C ATOM 180 OG SER A 11 11.612 -5.552 -4.628 1.00 0.00 O ATOM 0 H SER A 11 12.806 -3.611 -1.533 1.00 0.00 H new ATOM 0 HA SER A 11 13.508 -5.904 -2.862 1.00 0.00 H new ATOM 0 HB2 SER A 11 11.224 -4.841 -2.726 1.00 0.00 H new ATOM 0 HB3 SER A 11 11.744 -3.629 -3.881 1.00 0.00 H new ATOM 0 HG SER A 11 10.683 -5.429 -4.915 1.00 0.00 H new ATOM 186 N ASP A 12 14.622 -3.200 -4.355 1.00 0.00 N ATOM 187 CA ASP A 12 15.517 -2.732 -5.408 1.00 0.00 C ATOM 188 C ASP A 12 16.943 -3.205 -5.149 1.00 0.00 C ATOM 189 O ASP A 12 17.530 -3.913 -5.966 1.00 0.00 O ATOM 190 CB ASP A 12 15.481 -1.203 -5.486 1.00 0.00 C ATOM 191 CG ASP A 12 14.136 -0.742 -6.036 1.00 0.00 C ATOM 192 OD1 ASP A 12 13.231 -1.558 -6.095 1.00 0.00 O ATOM 193 OD2 ASP A 12 14.031 0.421 -6.391 1.00 0.00 O ATOM 0 H ASP A 12 14.285 -2.471 -3.727 1.00 0.00 H new ATOM 0 HA ASP A 12 15.180 -3.147 -6.358 1.00 0.00 H new ATOM 0 HB2 ASP A 12 15.645 -0.776 -4.497 1.00 0.00 H new ATOM 0 HB3 ASP A 12 16.287 -0.844 -6.125 1.00 0.00 H new ATOM 198 N PHE A 13 17.490 -2.815 -4.004 1.00 0.00 N ATOM 199 CA PHE A 13 18.847 -3.208 -3.637 1.00 0.00 C ATOM 200 C PHE A 13 18.933 -3.508 -2.142 1.00 0.00 C ATOM 201 O PHE A 13 19.603 -2.795 -1.396 1.00 0.00 O ATOM 202 CB PHE A 13 19.834 -2.102 -4.009 1.00 0.00 C ATOM 203 CG PHE A 13 19.134 -0.778 -3.942 1.00 0.00 C ATOM 204 CD1 PHE A 13 19.067 -0.088 -2.731 1.00 0.00 C ATOM 205 CD2 PHE A 13 18.552 -0.244 -5.093 1.00 0.00 C ATOM 206 CE1 PHE A 13 18.415 1.149 -2.668 1.00 0.00 C ATOM 207 CE2 PHE A 13 17.898 0.992 -5.035 1.00 0.00 C ATOM 208 CZ PHE A 13 17.830 1.690 -3.822 1.00 0.00 C ATOM 0 H PHE A 13 17.018 -2.229 -3.315 1.00 0.00 H new ATOM 0 HA PHE A 13 19.106 -4.113 -4.187 1.00 0.00 H new ATOM 0 HB2 PHE A 13 20.685 -2.112 -3.328 1.00 0.00 H new ATOM 0 HB3 PHE A 13 20.226 -2.270 -5.012 1.00 0.00 H new ATOM 0 HD1 PHE A 13 19.518 -0.508 -1.844 1.00 0.00 H new ATOM 0 HD2 PHE A 13 18.606 -0.784 -6.027 1.00 0.00 H new ATOM 0 HE1 PHE A 13 18.363 1.686 -1.732 1.00 0.00 H new ATOM 0 HE2 PHE A 13 17.446 1.407 -5.924 1.00 0.00 H new ATOM 0 HZ PHE A 13 17.327 2.645 -3.776 1.00 0.00 H new HETATM 218 N NH2 A 14 18.287 -4.533 -1.657 1.00 0.00 N TER 221 NH2 A 14