USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 92 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 ARG N :NH3+ 177:sc= -3.16! (180deg=-3.21!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -7.295 1.475 -1.403 1.00 0.00 N ATOM 2 CA ARG A 1 -6.067 1.237 -0.594 1.00 0.00 C ATOM 3 C ARG A 1 -5.820 -0.267 -0.492 1.00 0.00 C ATOM 4 O ARG A 1 -6.759 -1.058 -0.566 1.00 0.00 O ATOM 5 CB ARG A 1 -6.251 1.841 0.804 1.00 0.00 C ATOM 6 CG ARG A 1 -7.053 3.147 0.704 1.00 0.00 C ATOM 7 CD ARG A 1 -8.558 2.849 0.773 1.00 0.00 C ATOM 8 NE ARG A 1 -9.297 3.801 -0.048 1.00 0.00 N ATOM 9 CZ ARG A 1 -10.558 3.573 -0.398 1.00 0.00 C ATOM 10 NH1 ARG A 1 -11.197 4.441 -1.136 1.00 0.00 N ATOM 11 NH2 ARG A 1 -11.158 2.482 -0.006 1.00 0.00 N ATOM 0 H1 ARG A 1 -7.498 2.495 -1.434 1.00 0.00 H new ATOM 0 H2 ARG A 1 -7.148 1.122 -2.370 1.00 0.00 H new ATOM 0 H3 ARG A 1 -8.098 0.975 -0.970 1.00 0.00 H new ATOM 0 HA ARG A 1 -5.209 1.710 -1.071 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -6.770 1.133 1.451 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -5.279 2.034 1.258 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -6.770 3.819 1.514 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -6.818 3.657 -0.230 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -8.751 1.833 0.428 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -8.901 2.906 1.806 1.00 0.00 H new ATOM 0 HE ARG A 1 -8.838 4.657 -0.359 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -10.728 5.293 -1.443 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -12.165 4.267 -1.405 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -10.659 1.804 0.569 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -12.126 2.308 -0.275 1.00 0.00 H new ATOM 27 N LYS A 2 -4.554 -0.657 -0.325 1.00 0.00 N ATOM 28 CA LYS A 2 -4.218 -2.077 -0.222 1.00 0.00 C ATOM 29 C LYS A 2 -2.717 -2.307 -0.292 1.00 0.00 C ATOM 30 O LYS A 2 -2.235 -3.389 0.041 1.00 0.00 O ATOM 31 CB LYS A 2 -4.904 -2.851 -1.357 1.00 0.00 C ATOM 32 CG LYS A 2 -4.944 -1.980 -2.632 1.00 0.00 C ATOM 33 CD LYS A 2 -4.366 -2.747 -3.831 1.00 0.00 C ATOM 34 CE LYS A 2 -5.471 -3.563 -4.505 1.00 0.00 C ATOM 35 NZ LYS A 2 -4.862 -4.693 -5.262 1.00 0.00 N ATOM 0 H LYS A 2 -3.758 -0.022 -0.259 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.570 -2.434 0.746 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -4.366 -3.778 -1.555 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -5.916 -3.127 -1.062 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -5.971 -1.684 -2.844 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.375 -1.064 -2.471 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -3.930 -2.049 -4.545 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.564 -3.407 -3.500 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.164 -3.945 -3.756 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -6.047 -2.929 -5.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -5.612 -5.248 -5.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -4.217 -4.318 -5.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -4.331 -5.303 -4.608 1.00 0.00 H new ATOM 49 N ILE A 3 -1.985 -1.305 -0.753 1.00 0.00 N ATOM 50 CA ILE A 3 -0.542 -1.436 -0.891 1.00 0.00 C ATOM 51 C ILE A 3 0.233 -0.362 -0.115 1.00 0.00 C ATOM 52 O ILE A 3 1.349 -0.591 0.349 1.00 0.00 O ATOM 53 CB ILE A 3 -0.220 -1.359 -2.375 1.00 0.00 C ATOM 54 CG1 ILE A 3 -0.230 0.107 -2.834 1.00 0.00 C ATOM 55 CG2 ILE A 3 -1.286 -2.135 -3.150 1.00 0.00 C ATOM 56 CD1 ILE A 3 -0.277 0.174 -4.361 1.00 0.00 C ATOM 0 H ILE A 3 -2.361 -0.400 -1.036 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.230 -2.390 -0.465 1.00 0.00 H new ATOM 0 HB ILE A 3 0.766 -1.786 -2.559 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.092 0.623 -2.412 1.00 0.00 H new ATOM 0 HG13 ILE A 3 0.659 0.618 -2.466 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.067 -2.088 -4.217 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.287 -3.176 -2.825 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.265 -1.695 -2.961 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.284 1.216 -4.679 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.599 -0.326 -4.774 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.180 -0.321 -4.719 1.00 0.00 H new ATOM 68 N TRP A 4 -0.359 0.809 -0.028 1.00 0.00 N ATOM 69 CA TRP A 4 0.246 1.970 0.628 1.00 0.00 C ATOM 70 C TRP A 4 0.658 1.749 2.076 1.00 0.00 C ATOM 71 O TRP A 4 0.560 2.666 2.891 1.00 0.00 O ATOM 72 CB TRP A 4 -0.723 3.132 0.515 1.00 0.00 C ATOM 73 CG TRP A 4 -1.215 3.088 -0.880 1.00 0.00 C ATOM 74 CD1 TRP A 4 -2.385 2.552 -1.277 1.00 0.00 C ATOM 75 CD2 TRP A 4 -0.526 3.521 -2.079 1.00 0.00 C ATOM 76 NE1 TRP A 4 -2.462 2.628 -2.653 1.00 0.00 N ATOM 77 CE2 TRP A 4 -1.338 3.229 -3.194 1.00 0.00 C ATOM 78 CE3 TRP A 4 0.714 4.142 -2.301 1.00 0.00 C ATOM 79 CZ2 TRP A 4 -0.930 3.537 -4.490 1.00 0.00 C ATOM 80 CZ3 TRP A 4 1.129 4.457 -3.601 1.00 0.00 C ATOM 81 CH2 TRP A 4 0.308 4.154 -4.697 1.00 0.00 C ATOM 0 H TRP A 4 -1.285 0.994 -0.412 1.00 0.00 H new ATOM 0 HA TRP A 4 1.184 2.177 0.113 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.543 3.032 1.226 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.229 4.080 0.729 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -3.138 2.132 -0.627 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -3.249 2.284 -3.203 1.00 0.00 H new ATOM 0 HE3 TRP A 4 1.352 4.378 -1.463 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -1.566 3.301 -5.330 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 2.084 4.935 -3.760 1.00 0.00 H new ATOM 0 HH2 TRP A 4 0.631 4.397 -5.699 1.00 0.00 H new ATOM 92 N TRP A 5 1.104 0.547 2.414 1.00 0.00 N ATOM 93 CA TRP A 5 1.499 0.281 3.794 1.00 0.00 C ATOM 94 C TRP A 5 2.787 -0.532 3.906 1.00 0.00 C ATOM 95 O TRP A 5 3.746 -0.118 4.559 1.00 0.00 O ATOM 96 CB TRP A 5 0.391 -0.509 4.479 1.00 0.00 C ATOM 97 CG TRP A 5 -0.824 -0.530 3.621 1.00 0.00 C ATOM 98 CD1 TRP A 5 -0.877 -1.091 2.399 1.00 0.00 C ATOM 99 CD2 TRP A 5 -2.150 0.009 3.882 1.00 0.00 C ATOM 100 NE1 TRP A 5 -2.143 -0.958 1.901 1.00 0.00 N ATOM 101 CE2 TRP A 5 -2.971 -0.282 2.771 1.00 0.00 C ATOM 102 CE3 TRP A 5 -2.716 0.708 4.961 1.00 0.00 C ATOM 103 CZ2 TRP A 5 -4.306 0.103 2.727 1.00 0.00 C ATOM 104 CZ3 TRP A 5 -4.064 1.102 4.922 1.00 0.00 C ATOM 105 CH2 TRP A 5 -4.859 0.799 3.807 1.00 0.00 C ATOM 0 H TRP A 5 1.201 -0.241 1.774 1.00 0.00 H new ATOM 0 HA TRP A 5 1.671 1.249 4.265 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.726 -1.528 4.674 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.157 -0.061 5.444 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -0.052 -1.570 1.893 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -2.440 -1.316 0.993 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -2.112 0.944 5.825 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.912 -0.134 1.865 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -4.490 1.641 5.755 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -5.895 1.102 3.782 1.00 0.00 H new ATOM 116 N TRP A 6 2.751 -1.727 3.342 1.00 0.00 N ATOM 117 CA TRP A 6 3.870 -2.665 3.454 1.00 0.00 C ATOM 118 C TRP A 6 5.039 -2.420 2.482 1.00 0.00 C ATOM 119 O TRP A 6 6.139 -2.076 2.915 1.00 0.00 O ATOM 120 CB TRP A 6 3.323 -4.085 3.260 1.00 0.00 C ATOM 121 CG TRP A 6 2.250 -4.092 2.236 1.00 0.00 C ATOM 122 CD1 TRP A 6 0.986 -3.685 2.445 1.00 0.00 C ATOM 123 CD2 TRP A 6 2.313 -4.551 0.858 1.00 0.00 C ATOM 124 NE1 TRP A 6 0.275 -3.832 1.275 1.00 0.00 N ATOM 125 CE2 TRP A 6 1.044 -4.377 0.269 1.00 0.00 C ATOM 126 CE3 TRP A 6 3.340 -5.088 0.070 1.00 0.00 C ATOM 127 CZ2 TRP A 6 0.796 -4.726 -1.057 1.00 0.00 C ATOM 128 CZ3 TRP A 6 3.098 -5.446 -1.269 1.00 0.00 C ATOM 129 CH2 TRP A 6 1.827 -5.267 -1.829 1.00 0.00 C ATOM 0 H TRP A 6 1.961 -2.077 2.800 1.00 0.00 H new ATOM 0 HA TRP A 6 4.299 -2.515 4.445 1.00 0.00 H new ATOM 0 HB2 TRP A 6 4.129 -4.753 2.956 1.00 0.00 H new ATOM 0 HB3 TRP A 6 2.934 -4.464 4.205 1.00 0.00 H new ATOM 0 HD1 TRP A 6 0.593 -3.305 3.377 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -0.704 -3.569 1.166 1.00 0.00 H new ATOM 0 HE3 TRP A 6 4.324 -5.228 0.493 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -0.185 -4.580 -1.484 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.896 -5.861 -1.867 1.00 0.00 H new ATOM 0 HH2 TRP A 6 1.644 -5.547 -2.856 1.00 0.00 H new ATOM 140 N TRP A 7 4.826 -2.653 1.192 1.00 0.00 N ATOM 141 CA TRP A 7 5.906 -2.513 0.201 1.00 0.00 C ATOM 142 C TRP A 7 6.576 -1.136 0.218 1.00 0.00 C ATOM 143 O TRP A 7 7.452 -0.874 -0.605 1.00 0.00 O ATOM 144 CB TRP A 7 5.363 -2.762 -1.201 1.00 0.00 C ATOM 145 CG TRP A 7 4.372 -1.713 -1.511 1.00 0.00 C ATOM 146 CD1 TRP A 7 3.068 -1.768 -1.201 1.00 0.00 C ATOM 147 CD2 TRP A 7 4.592 -0.442 -2.170 1.00 0.00 C ATOM 148 NE1 TRP A 7 2.469 -0.604 -1.613 1.00 0.00 N ATOM 149 CE2 TRP A 7 3.366 0.247 -2.233 1.00 0.00 C ATOM 150 CE3 TRP A 7 5.730 0.170 -2.709 1.00 0.00 C ATOM 151 CZ2 TRP A 7 3.272 1.513 -2.819 1.00 0.00 C ATOM 152 CZ3 TRP A 7 5.645 1.438 -3.298 1.00 0.00 C ATOM 153 CH2 TRP A 7 4.418 2.108 -3.354 1.00 0.00 C ATOM 0 H TRP A 7 3.927 -2.937 0.803 1.00 0.00 H new ATOM 0 HA TRP A 7 6.659 -3.253 0.473 1.00 0.00 H new ATOM 0 HB2 TRP A 7 6.173 -2.745 -1.930 1.00 0.00 H new ATOM 0 HB3 TRP A 7 4.902 -3.748 -1.259 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.572 -2.592 -0.709 1.00 0.00 H new ATOM 0 HE1 TRP A 7 1.480 -0.392 -1.478 1.00 0.00 H new ATOM 0 HE3 TRP A 7 6.681 -0.340 -2.670 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 2.323 2.026 -2.858 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 6.530 1.900 -3.710 1.00 0.00 H new ATOM 0 HH2 TRP A 7 4.356 3.085 -3.811 1.00 0.00 H new ATOM 164 N LEU A 8 6.193 -0.262 1.138 1.00 0.00 N ATOM 165 CA LEU A 8 6.813 1.060 1.189 1.00 0.00 C ATOM 166 C LEU A 8 8.084 0.993 2.022 1.00 0.00 C ATOM 167 O LEU A 8 8.995 1.801 1.845 1.00 0.00 O ATOM 168 CB LEU A 8 5.859 2.095 1.796 1.00 0.00 C ATOM 169 CG LEU A 8 4.410 1.742 1.462 1.00 0.00 C ATOM 170 CD1 LEU A 8 3.468 2.697 2.202 1.00 0.00 C ATOM 171 CD2 LEU A 8 4.168 1.872 -0.038 1.00 0.00 C ATOM 0 H LEU A 8 5.476 -0.434 1.843 1.00 0.00 H new ATOM 0 HA LEU A 8 7.050 1.367 0.170 1.00 0.00 H new ATOM 0 HB2 LEU A 8 5.991 2.131 2.877 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.096 3.087 1.412 1.00 0.00 H new ATOM 0 HG LEU A 8 4.219 0.714 1.771 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.434 2.446 1.964 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.626 2.604 3.276 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.672 3.722 1.893 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.132 1.618 -0.263 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.366 2.897 -0.351 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.832 1.194 -0.574 1.00 0.00 H new HETATM 183 N NH2 A 9 8.192 0.064 2.929 1.00 0.00 N TER 186 NH2 A 9