USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 104 hydrogens (5 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 24 HIS : no HE2:sc= 0.626 K(o=0.63,f=-2.4!) USER MOD Single : A 31 HIS : no HD1:sc= -0.646 K(o=-0.65,f=-2.1) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 22 -8.450 -0.611 8.976 1.00 0.00 C HETATM 2 O ACE A 22 -7.637 -1.414 9.427 1.00 0.00 O HETATM 3 CH3 ACE A 22 -9.941 -0.821 9.213 1.00 0.00 C HETATM 0 H1 ACE A 22 -10.347 0.032 9.756 1.00 0.00 H new HETATM 0 H2 ACE A 22 -10.452 -0.917 8.255 1.00 0.00 H new HETATM 0 H3 ACE A 22 -10.092 -1.729 9.798 1.00 0.00 H new ATOM 7 N CYS A 23 -8.110 0.470 8.264 1.00 0.00 N ATOM 8 CA CYS A 23 -6.743 0.842 7.924 1.00 0.00 C ATOM 9 C CYS A 23 -5.971 1.242 9.178 1.00 0.00 C ATOM 10 O CYS A 23 -6.084 2.376 9.641 1.00 0.00 O ATOM 11 CB CYS A 23 -6.751 1.968 6.886 1.00 0.00 C ATOM 12 SG CYS A 23 -7.519 1.576 5.287 1.00 0.00 S ATOM 0 H CYS A 23 -8.803 1.125 7.901 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.236 -0.018 7.487 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -7.269 2.826 7.314 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.721 2.276 6.706 1.00 0.00 H new ATOM 17 N HIS A 24 -5.183 0.300 9.712 1.00 0.00 N ATOM 18 CA HIS A 24 -4.297 0.511 10.847 1.00 0.00 C ATOM 19 C HIS A 24 -2.851 0.322 10.392 1.00 0.00 C ATOM 20 O HIS A 24 -2.560 -0.565 9.591 1.00 0.00 O ATOM 21 CB HIS A 24 -4.663 -0.438 11.994 1.00 0.00 C ATOM 22 CG HIS A 24 -4.496 -1.901 11.669 1.00 0.00 C ATOM 23 ND1 HIS A 24 -5.458 -2.626 10.984 1.00 0.00 N ATOM 24 CD2 HIS A 24 -3.481 -2.793 11.922 1.00 0.00 C ATOM 25 CE1 HIS A 24 -5.000 -3.884 10.869 1.00 0.00 C ATOM 26 NE2 HIS A 24 -3.798 -4.052 11.424 1.00 0.00 N ATOM 0 H HIS A 24 -5.149 -0.653 9.351 1.00 0.00 H new ATOM 0 HA HIS A 24 -4.410 1.527 11.224 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.045 -0.198 12.859 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -5.699 -0.258 12.282 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.347 -2.271 10.633 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.563 -2.549 12.437 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -5.547 -4.676 10.379 1.00 0.00 H new ATOM 34 N TRP A 25 -1.949 1.170 10.895 1.00 0.00 N ATOM 35 CA TRP A 25 -0.550 1.157 10.510 1.00 0.00 C ATOM 36 C TRP A 25 0.177 -0.006 11.182 1.00 0.00 C ATOM 37 O TRP A 25 0.329 -0.021 12.402 1.00 0.00 O ATOM 38 CB TRP A 25 0.099 2.489 10.886 1.00 0.00 C ATOM 39 CG TRP A 25 1.552 2.599 10.539 1.00 0.00 C ATOM 40 CD1 TRP A 25 2.577 2.573 11.419 1.00 0.00 C ATOM 41 CD2 TRP A 25 2.163 2.759 9.225 1.00 0.00 C ATOM 42 NE1 TRP A 25 3.774 2.728 10.752 1.00 0.00 N ATOM 43 CE2 TRP A 25 3.573 2.864 9.394 1.00 0.00 C ATOM 44 CE3 TRP A 25 1.666 2.838 7.908 1.00 0.00 C ATOM 45 CZ2 TRP A 25 4.444 3.065 8.313 1.00 0.00 C ATOM 46 CZ3 TRP A 25 2.528 3.049 6.817 1.00 0.00 C ATOM 47 CH2 TRP A 25 3.915 3.165 7.017 1.00 0.00 C ATOM 0 H TRP A 25 -2.179 1.886 11.584 1.00 0.00 H new ATOM 0 HA TRP A 25 -0.478 1.022 9.431 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -0.441 3.294 10.388 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -0.017 2.644 11.959 1.00 0.00 H new ATOM 0 HD1 TRP A 25 2.474 2.449 12.487 1.00 0.00 H new ATOM 0 HE1 TRP A 25 4.688 2.740 11.204 1.00 0.00 H new ATOM 0 HE3 TRP A 25 0.605 2.735 7.734 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 5.509 3.142 8.476 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 2.122 3.122 5.819 1.00 0.00 H new ATOM 0 HH2 TRP A 25 4.571 3.331 6.176 1.00 0.00 H new ATOM 58 N ASP A 26 0.648 -0.962 10.375 1.00 0.00 N ATOM 59 CA ASP A 26 1.522 -2.031 10.822 1.00 0.00 C ATOM 60 C ASP A 26 2.962 -1.546 10.673 1.00 0.00 C ATOM 61 O ASP A 26 3.483 -1.480 9.561 1.00 0.00 O ATOM 62 CB ASP A 26 1.266 -3.293 9.996 1.00 0.00 C ATOM 63 CG ASP A 26 2.304 -4.373 10.287 1.00 0.00 C ATOM 64 OD1 ASP A 26 2.178 -5.016 11.350 1.00 0.00 O ATOM 65 OD2 ASP A 26 3.215 -4.527 9.443 1.00 0.00 O ATOM 0 H ASP A 26 0.425 -1.008 9.381 1.00 0.00 H new ATOM 0 HA ASP A 26 1.330 -2.284 11.865 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.269 -3.676 10.215 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.286 -3.045 8.935 1.00 0.00 H new ATOM 70 N LEU A 27 3.594 -1.216 11.805 1.00 0.00 N ATOM 71 CA LEU A 27 4.962 -0.720 11.872 1.00 0.00 C ATOM 72 C LEU A 27 6.019 -1.834 11.801 1.00 0.00 C ATOM 73 O LEU A 27 7.194 -1.563 12.033 1.00 0.00 O ATOM 74 CB LEU A 27 5.134 0.185 13.108 1.00 0.00 C ATOM 75 CG LEU A 27 4.653 -0.381 14.457 1.00 0.00 C ATOM 76 CD1 LEU A 27 5.319 -1.708 14.836 1.00 0.00 C ATOM 77 CD2 LEU A 27 4.942 0.652 15.552 1.00 0.00 C ATOM 0 H LEU A 27 3.151 -1.291 12.721 1.00 0.00 H new ATOM 0 HA LEU A 27 5.138 -0.119 10.980 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.191 0.434 13.202 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.602 1.118 12.922 1.00 0.00 H new ATOM 0 HG LEU A 27 3.586 -0.581 14.359 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.933 -2.048 15.797 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.101 -2.455 14.073 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.397 -1.566 14.908 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.607 0.266 16.514 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.013 0.849 15.593 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.412 1.578 15.328 1.00 0.00 H new ATOM 89 N LEU A 28 5.623 -3.073 11.478 1.00 0.00 N ATOM 90 CA LEU A 28 6.549 -4.178 11.267 1.00 0.00 C ATOM 91 C LEU A 28 7.031 -4.143 9.818 1.00 0.00 C ATOM 92 O LEU A 28 8.233 -4.141 9.558 1.00 0.00 O ATOM 93 CB LEU A 28 5.874 -5.519 11.597 1.00 0.00 C ATOM 94 CG LEU A 28 5.278 -5.587 13.013 1.00 0.00 C ATOM 95 CD1 LEU A 28 4.603 -6.949 13.208 1.00 0.00 C ATOM 96 CD2 LEU A 28 6.343 -5.389 14.098 1.00 0.00 C ATOM 0 H LEU A 28 4.644 -3.331 11.357 1.00 0.00 H new ATOM 0 HA LEU A 28 7.406 -4.075 11.932 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.082 -5.704 10.871 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.605 -6.320 11.482 1.00 0.00 H new ATOM 0 HG LEU A 28 4.553 -4.779 13.110 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.178 -7.004 14.210 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.810 -7.071 12.470 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.340 -7.742 13.082 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.876 -5.445 15.081 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.100 -6.168 14.011 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.812 -4.413 13.974 1.00 0.00 H new ATOM 108 N VAL A 29 6.082 -4.095 8.877 1.00 0.00 N ATOM 109 CA VAL A 29 6.341 -3.974 7.449 1.00 0.00 C ATOM 110 C VAL A 29 6.401 -2.495 7.041 1.00 0.00 C ATOM 111 O VAL A 29 7.004 -2.177 6.018 1.00 0.00 O ATOM 112 CB VAL A 29 5.253 -4.737 6.675 1.00 0.00 C ATOM 113 CG1 VAL A 29 5.458 -4.658 5.155 1.00 0.00 C ATOM 114 CG2 VAL A 29 5.218 -6.217 7.084 1.00 0.00 C ATOM 0 H VAL A 29 5.088 -4.141 9.100 1.00 0.00 H new ATOM 0 HA VAL A 29 7.309 -4.413 7.207 1.00 0.00 H new ATOM 0 HB VAL A 29 4.308 -4.257 6.929 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.665 -5.212 4.652 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.430 -3.616 4.838 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.424 -5.091 4.895 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.440 -6.732 6.521 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.183 -6.676 6.871 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.006 -6.295 8.150 1.00 0.00 H new ATOM 124 N ARG A 30 5.780 -1.605 7.830 1.00 0.00 N ATOM 125 CA ARG A 30 5.608 -0.185 7.548 1.00 0.00 C ATOM 126 C ARG A 30 4.642 -0.013 6.376 1.00 0.00 C ATOM 127 O ARG A 30 5.011 0.513 5.328 1.00 0.00 O ATOM 128 CB ARG A 30 6.940 0.570 7.352 1.00 0.00 C ATOM 129 CG ARG A 30 7.746 0.773 8.643 1.00 0.00 C ATOM 130 CD ARG A 30 8.488 -0.476 9.126 1.00 0.00 C ATOM 131 NE ARG A 30 9.369 -0.137 10.250 1.00 0.00 N ATOM 132 CZ ARG A 30 10.140 -1.003 10.928 1.00 0.00 C ATOM 133 NH1 ARG A 30 10.136 -2.311 10.633 1.00 0.00 N ATOM 134 NH2 ARG A 30 10.924 -0.554 11.915 1.00 0.00 N ATOM 0 H ARG A 30 5.367 -1.876 8.722 1.00 0.00 H new ATOM 0 HA ARG A 30 5.169 0.283 8.429 1.00 0.00 H new ATOM 0 HB2 ARG A 30 7.553 0.022 6.637 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.730 1.545 6.911 1.00 0.00 H new ATOM 0 HG2 ARG A 30 8.470 1.572 8.484 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.070 1.107 9.430 1.00 0.00 H new ATOM 0 HD2 ARG A 30 7.772 -1.238 9.433 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.074 -0.899 8.310 1.00 0.00 H new ATOM 0 HE ARG A 30 9.398 0.840 10.541 1.00 0.00 H new ATOM 0 HH11 ARG A 30 9.541 -2.663 9.883 1.00 0.00 H new ATOM 0 HH12 ARG A 30 10.728 -2.954 11.159 1.00 0.00 H new ATOM 0 HH21 ARG A 30 10.933 0.439 12.147 1.00 0.00 H new ATOM 0 HH22 ARG A 30 11.513 -1.205 12.435 1.00 0.00 H new ATOM 148 N HIS A 31 3.394 -0.457 6.569 1.00 0.00 N ATOM 149 CA HIS A 31 2.303 -0.243 5.627 1.00 0.00 C ATOM 150 C HIS A 31 0.961 -0.184 6.353 1.00 0.00 C ATOM 151 O HIS A 31 0.847 -0.624 7.496 1.00 0.00 O ATOM 152 CB HIS A 31 2.309 -1.300 4.511 1.00 0.00 C ATOM 153 CG HIS A 31 2.113 -2.736 4.939 1.00 0.00 C ATOM 154 ND1 HIS A 31 1.834 -3.117 6.242 1.00 0.00 N ATOM 155 CD2 HIS A 31 2.129 -3.908 4.221 1.00 0.00 C ATOM 156 CE1 HIS A 31 1.704 -4.454 6.252 1.00 0.00 C ATOM 157 NE2 HIS A 31 1.873 -4.998 5.047 1.00 0.00 N ATOM 0 H HIS A 31 3.116 -0.982 7.398 1.00 0.00 H new ATOM 0 HA HIS A 31 2.456 0.723 5.146 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.525 -1.047 3.798 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.258 -1.229 3.980 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.315 -3.974 3.159 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.486 -5.027 7.141 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.826 -5.984 4.790 1.00 0.00 H new ATOM 165 N TRP A 32 -0.054 0.348 5.665 1.00 0.00 N ATOM 166 CA TRP A 32 -1.425 0.402 6.148 1.00 0.00 C ATOM 167 C TRP A 32 -2.127 -0.916 5.832 1.00 0.00 C ATOM 168 O TRP A 32 -2.267 -1.278 4.664 1.00 0.00 O ATOM 169 CB TRP A 32 -2.158 1.582 5.504 1.00 0.00 C ATOM 170 CG TRP A 32 -1.719 2.924 5.996 1.00 0.00 C ATOM 171 CD1 TRP A 32 -0.859 3.759 5.370 1.00 0.00 C ATOM 172 CD2 TRP A 32 -2.078 3.586 7.244 1.00 0.00 C ATOM 173 NE1 TRP A 32 -0.657 4.886 6.139 1.00 0.00 N ATOM 174 CE2 TRP A 32 -1.385 4.829 7.312 1.00 0.00 C ATOM 175 CE3 TRP A 32 -2.912 3.256 8.332 1.00 0.00 C ATOM 176 CZ2 TRP A 32 -1.513 5.700 8.404 1.00 0.00 C ATOM 177 CZ3 TRP A 32 -3.056 4.124 9.430 1.00 0.00 C ATOM 178 CH2 TRP A 32 -2.356 5.343 9.468 1.00 0.00 C ATOM 0 H TRP A 32 0.063 0.760 4.739 1.00 0.00 H new ATOM 0 HA TRP A 32 -1.429 0.548 7.228 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -2.013 1.539 4.425 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.227 1.473 5.687 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -0.399 3.571 4.411 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -0.049 5.661 5.876 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -3.450 2.320 8.322 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.970 6.633 8.426 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -3.707 3.853 10.248 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -2.467 6.004 10.315 1.00 0.00 H new ATOM 189 N VAL A 33 -2.571 -1.620 6.877 1.00 0.00 N ATOM 190 CA VAL A 33 -3.304 -2.871 6.775 1.00 0.00 C ATOM 191 C VAL A 33 -4.784 -2.546 6.950 1.00 0.00 C ATOM 192 O VAL A 33 -5.223 -2.253 8.060 1.00 0.00 O ATOM 193 CB VAL A 33 -2.801 -3.859 7.842 1.00 0.00 C ATOM 194 CG1 VAL A 33 -3.591 -5.173 7.801 1.00 0.00 C ATOM 195 CG2 VAL A 33 -1.319 -4.173 7.616 1.00 0.00 C ATOM 0 H VAL A 33 -2.423 -1.321 7.841 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.151 -3.347 5.806 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.942 -3.388 8.815 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.212 -5.850 8.567 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.646 -4.969 7.987 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -3.478 -5.635 6.820 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.975 -4.873 8.377 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.187 -4.617 6.629 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.738 -3.253 7.680 1.00 0.00 H new ATOM 205 N CYS A 34 -5.540 -2.594 5.849 1.00 0.00 N ATOM 206 CA CYS A 34 -6.957 -2.262 5.806 1.00 0.00 C ATOM 207 C CYS A 34 -7.774 -3.551 5.841 1.00 0.00 C ATOM 208 O CYS A 34 -8.329 -3.982 4.834 1.00 0.00 O ATOM 209 CB CYS A 34 -7.243 -1.412 4.562 1.00 0.00 C ATOM 210 SG CYS A 34 -6.318 0.147 4.425 1.00 0.00 S ATOM 0 H CYS A 34 -5.168 -2.873 4.941 1.00 0.00 H new ATOM 0 HA CYS A 34 -7.245 -1.669 6.674 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -7.031 -2.015 3.679 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -8.308 -1.181 4.542 1.00 0.00 H new HETATM 215 N NH2 A 35 -7.842 -4.173 7.021 1.00 0.00 N TER 218 NH2 A 35