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= 0.582 K(o=0.58,f=-2.3!) USER MOD Single : A 31 HIS : no HD1:sc= -0.502 X(o=-0.5,f=-0.26) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 22 -8.366 -0.720 9.104 1.00 0.00 C HETATM 2 O ACE A 22 -7.506 -1.510 9.488 1.00 0.00 O HETATM 3 CH3 ACE A 22 -9.833 -0.972 9.431 1.00 0.00 C HETATM 0 H1 ACE A 22 -10.224 -0.139 10.015 1.00 0.00 H new HETATM 0 H2 ACE A 22 -10.401 -1.065 8.506 1.00 0.00 H new HETATM 0 H3 ACE A 22 -9.924 -1.893 10.007 1.00 0.00 H new ATOM 7 N CYS A 23 -8.099 0.380 8.390 1.00 0.00 N ATOM 8 CA CYS A 23 -6.768 0.798 7.969 1.00 0.00 C ATOM 9 C CYS A 23 -5.944 1.237 9.176 1.00 0.00 C ATOM 10 O CYS A 23 -6.013 2.393 9.588 1.00 0.00 O ATOM 11 CB CYS A 23 -6.877 1.905 6.918 1.00 0.00 C ATOM 12 SG CYS A 23 -7.715 1.456 5.371 1.00 0.00 S ATOM 0 H CYS A 23 -8.831 1.020 8.082 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.250 -0.045 7.511 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -7.405 2.749 7.362 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.871 2.249 6.676 1.00 0.00 H new ATOM 17 N HIS A 24 -5.163 0.300 9.727 1.00 0.00 N ATOM 18 CA HIS A 24 -4.249 0.529 10.834 1.00 0.00 C ATOM 19 C HIS A 24 -2.813 0.382 10.339 1.00 0.00 C ATOM 20 O HIS A 24 -2.532 -0.450 9.476 1.00 0.00 O ATOM 21 CB HIS A 24 -4.548 -0.451 11.976 1.00 0.00 C ATOM 22 CG HIS A 24 -4.310 -1.897 11.624 1.00 0.00 C ATOM 23 ND1 HIS A 24 -5.259 -2.674 10.979 1.00 0.00 N ATOM 24 CD2 HIS A 24 -3.225 -2.723 11.800 1.00 0.00 C ATOM 25 CE1 HIS A 24 -4.728 -3.896 10.813 1.00 0.00 C ATOM 26 NE2 HIS A 24 -3.488 -3.993 11.295 1.00 0.00 N ATOM 0 H HIS A 24 -5.155 -0.666 9.399 1.00 0.00 H new ATOM 0 HA HIS A 24 -4.382 1.539 11.221 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.930 -0.191 12.835 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -5.587 -0.329 12.282 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.188 -2.373 10.685 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.297 -2.427 12.266 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -5.250 -4.714 10.339 1.00 0.00 H new ATOM 34 N TRP A 25 -1.905 1.194 10.883 1.00 0.00 N ATOM 35 CA TRP A 25 -0.502 1.162 10.514 1.00 0.00 C ATOM 36 C TRP A 25 0.172 -0.055 11.144 1.00 0.00 C ATOM 37 O TRP A 25 0.292 -0.132 12.366 1.00 0.00 O ATOM 38 CB TRP A 25 0.185 2.454 10.963 1.00 0.00 C ATOM 39 CG TRP A 25 1.644 2.538 10.635 1.00 0.00 C ATOM 40 CD1 TRP A 25 2.660 2.446 11.523 1.00 0.00 C ATOM 41 CD2 TRP A 25 2.273 2.735 9.333 1.00 0.00 C ATOM 42 NE1 TRP A 25 3.867 2.604 10.874 1.00 0.00 N ATOM 43 CE2 TRP A 25 3.685 2.796 9.520 1.00 0.00 C ATOM 44 CE3 TRP A 25 1.794 2.880 8.015 1.00 0.00 C ATOM 45 CZ2 TRP A 25 4.573 3.014 8.457 1.00 0.00 C ATOM 46 CZ3 TRP A 25 2.674 3.108 6.942 1.00 0.00 C ATOM 47 CH2 TRP A 25 4.061 3.178 7.160 1.00 0.00 C ATOM 0 H TRP A 25 -2.129 1.891 11.593 1.00 0.00 H new ATOM 0 HA TRP A 25 -0.415 1.084 9.430 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -0.326 3.299 10.502 1.00 0.00 H new ATOM 0 HB3 TRP A 25 0.063 2.558 12.041 1.00 0.00 H new ATOM 0 HD1 TRP A 25 2.544 2.274 12.583 1.00 0.00 H new ATOM 0 HE1 TRP A 25 4.776 2.582 11.335 1.00 0.00 H new ATOM 0 HE3 TRP A 25 0.733 2.815 7.826 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 5.638 3.055 8.634 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 2.281 3.230 5.943 1.00 0.00 H new ATOM 0 HH2 TRP A 25 4.731 3.357 6.332 1.00 0.00 H new ATOM 58 N ASP A 26 0.634 -0.985 10.304 1.00 0.00 N ATOM 59 CA ASP A 26 1.464 -2.099 10.721 1.00 0.00 C ATOM 60 C ASP A 26 2.915 -1.633 10.631 1.00 0.00 C ATOM 61 O ASP A 26 3.481 -1.561 9.542 1.00 0.00 O ATOM 62 CB ASP A 26 1.194 -3.316 9.833 1.00 0.00 C ATOM 63 CG ASP A 26 2.144 -4.465 10.160 1.00 0.00 C ATOM 64 OD1 ASP A 26 1.825 -5.216 11.106 1.00 0.00 O ATOM 65 OD2 ASP A 26 3.179 -4.567 9.467 1.00 0.00 O ATOM 0 H ASP A 26 0.435 -0.978 9.304 1.00 0.00 H new ATOM 0 HA ASP A 26 1.241 -2.406 11.743 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.163 -3.645 9.967 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.306 -3.036 8.785 1.00 0.00 H new ATOM 70 N LEU A 27 3.496 -1.306 11.788 1.00 0.00 N ATOM 71 CA LEU A 27 4.850 -0.786 11.921 1.00 0.00 C ATOM 72 C LEU A 27 5.902 -1.805 11.471 1.00 0.00 C ATOM 73 O LEU A 27 6.933 -1.410 10.936 1.00 0.00 O ATOM 74 CB LEU A 27 5.063 -0.361 13.383 1.00 0.00 C ATOM 75 CG LEU A 27 6.445 0.243 13.686 1.00 0.00 C ATOM 76 CD1 LEU A 27 6.688 1.541 12.908 1.00 0.00 C ATOM 77 CD2 LEU A 27 6.547 0.533 15.187 1.00 0.00 C ATOM 0 H LEU A 27 3.018 -1.401 12.684 1.00 0.00 H new ATOM 0 HA LEU A 27 4.971 0.077 11.266 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.298 0.368 13.650 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.913 -1.230 14.024 1.00 0.00 H new ATOM 0 HG LEU A 27 7.201 -0.479 13.377 1.00 0.00 H new ATOM 0 HD11 LEU A 27 7.675 1.932 13.153 1.00 0.00 H new ATOM 0 HD12 LEU A 27 6.632 1.340 11.838 1.00 0.00 H new ATOM 0 HD13 LEU A 27 5.929 2.275 13.179 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.524 0.961 15.409 1.00 0.00 H new ATOM 0 HD22 LEU A 27 5.768 1.238 15.475 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.422 -0.394 15.746 1.00 0.00 H new ATOM 89 N LEU A 28 5.648 -3.102 11.693 1.00 0.00 N ATOM 90 CA LEU A 28 6.578 -4.182 11.379 1.00 0.00 C ATOM 91 C LEU A 28 7.036 -4.117 9.918 1.00 0.00 C ATOM 92 O LEU A 28 8.235 -4.075 9.651 1.00 0.00 O ATOM 93 CB LEU A 28 5.913 -5.528 11.711 1.00 0.00 C ATOM 94 CG LEU A 28 6.781 -6.757 11.388 1.00 0.00 C ATOM 95 CD1 LEU A 28 8.089 -6.765 12.187 1.00 0.00 C ATOM 96 CD2 LEU A 28 5.984 -8.027 11.705 1.00 0.00 C ATOM 0 H LEU A 28 4.774 -3.430 12.103 1.00 0.00 H new ATOM 0 HA LEU A 28 7.476 -4.074 11.987 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.660 -5.544 12.771 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.976 -5.604 11.159 1.00 0.00 H new ATOM 0 HG LEU A 28 7.041 -6.717 10.330 1.00 0.00 H new ATOM 0 HD11 LEU A 28 8.669 -7.650 11.927 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.666 -5.871 11.950 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.864 -6.780 13.253 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.591 -8.904 11.479 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.716 -8.034 12.761 1.00 0.00 H new ATOM 0 HD23 LEU A 28 5.077 -8.048 11.100 1.00 0.00 H new ATOM 108 N VAL A 29 6.079 -4.102 8.984 1.00 0.00 N ATOM 109 CA VAL A 29 6.337 -4.023 7.550 1.00 0.00 C ATOM 110 C VAL A 29 6.390 -2.556 7.088 1.00 0.00 C ATOM 111 O VAL A 29 7.039 -2.260 6.088 1.00 0.00 O ATOM 112 CB VAL A 29 5.269 -4.843 6.806 1.00 0.00 C ATOM 113 CG1 VAL A 29 5.386 -4.725 5.280 1.00 0.00 C ATOM 114 CG2 VAL A 29 5.355 -6.325 7.195 1.00 0.00 C ATOM 0 H VAL A 29 5.086 -4.145 9.212 1.00 0.00 H new ATOM 0 HA VAL A 29 7.313 -4.450 7.318 1.00 0.00 H new ATOM 0 HB VAL A 29 4.306 -4.429 7.105 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.607 -5.324 4.808 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.270 -3.682 4.986 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.364 -5.085 4.961 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.591 -6.887 6.658 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.340 -6.713 6.936 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.195 -6.429 8.268 1.00 0.00 H new ATOM 124 N ARG A 30 5.719 -1.649 7.812 1.00 0.00 N ATOM 125 CA ARG A 30 5.610 -0.227 7.514 1.00 0.00 C ATOM 126 C ARG A 30 4.648 0.008 6.350 1.00 0.00 C ATOM 127 O ARG A 30 5.031 0.556 5.318 1.00 0.00 O ATOM 128 CB ARG A 30 6.977 0.442 7.284 1.00 0.00 C ATOM 129 CG ARG A 30 7.871 0.369 8.526 1.00 0.00 C ATOM 130 CD ARG A 30 9.141 1.209 8.353 1.00 0.00 C ATOM 131 NE ARG A 30 8.841 2.639 8.186 1.00 0.00 N ATOM 132 CZ ARG A 30 8.512 3.491 9.172 1.00 0.00 C ATOM 133 NH1 ARG A 30 8.453 3.084 10.447 1.00 0.00 N ATOM 134 NH2 ARG A 30 8.237 4.767 8.874 1.00 0.00 N ATOM 0 H ARG A 30 5.216 -1.907 8.661 1.00 0.00 H new ATOM 0 HA ARG A 30 5.193 0.257 8.397 1.00 0.00 H new ATOM 0 HB2 ARG A 30 7.480 -0.041 6.447 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.827 1.485 7.007 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.317 0.721 9.396 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.143 -0.669 8.719 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.786 1.073 9.221 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.696 0.852 7.485 1.00 0.00 H new ATOM 0 HE ARG A 30 8.887 3.017 7.240 1.00 0.00 H new ATOM 0 HH11 ARG A 30 8.660 2.113 10.683 1.00 0.00 H new ATOM 0 HH12 ARG A 30 8.202 3.745 11.182 1.00 0.00 H new ATOM 0 HH21 ARG A 30 8.278 5.085 7.906 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.986 5.421 9.615 1.00 0.00 H new ATOM 148 N HIS A 31 3.388 -0.403 6.529 1.00 0.00 N ATOM 149 CA HIS A 31 2.307 -0.131 5.591 1.00 0.00 C ATOM 150 C HIS A 31 0.967 -0.063 6.320 1.00 0.00 C ATOM 151 O HIS A 31 0.856 -0.478 7.472 1.00 0.00 O ATOM 152 CB HIS A 31 2.284 -1.160 4.453 1.00 0.00 C ATOM 153 CG HIS A 31 1.965 -2.577 4.865 1.00 0.00 C ATOM 154 ND1 HIS A 31 1.381 -3.484 3.994 1.00 0.00 N ATOM 155 CD2 HIS A 31 2.157 -3.276 6.032 1.00 0.00 C ATOM 156 CE1 HIS A 31 1.266 -4.651 4.650 1.00 0.00 C ATOM 157 NE2 HIS A 31 1.723 -4.591 5.901 1.00 0.00 N ATOM 0 H HIS A 31 3.092 -0.941 7.343 1.00 0.00 H new ATOM 0 HA HIS A 31 2.487 0.843 5.136 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.550 -0.841 3.713 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.256 -1.153 3.961 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.587 -2.860 6.931 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.847 -5.544 4.210 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.748 -5.335 6.598 1.00 0.00 H new ATOM 165 N TRP A 32 -0.050 0.454 5.625 1.00 0.00 N ATOM 166 CA TRP A 32 -1.419 0.518 6.111 1.00 0.00 C ATOM 167 C TRP A 32 -2.139 -0.782 5.760 1.00 0.00 C ATOM 168 O TRP A 32 -2.345 -1.077 4.584 1.00 0.00 O ATOM 169 CB TRP A 32 -2.128 1.734 5.509 1.00 0.00 C ATOM 170 CG TRP A 32 -1.648 3.044 6.047 1.00 0.00 C ATOM 171 CD1 TRP A 32 -0.752 3.867 5.458 1.00 0.00 C ATOM 172 CD2 TRP A 32 -1.993 3.677 7.314 1.00 0.00 C ATOM 173 NE1 TRP A 32 -0.518 4.962 6.264 1.00 0.00 N ATOM 174 CE2 TRP A 32 -1.256 4.891 7.429 1.00 0.00 C ATOM 175 CE3 TRP A 32 -2.850 3.340 8.384 1.00 0.00 C ATOM 176 CZ2 TRP A 32 -1.363 5.728 8.550 1.00 0.00 C ATOM 177 CZ3 TRP A 32 -2.968 4.175 9.511 1.00 0.00 C ATOM 178 CH2 TRP A 32 -2.226 5.365 9.596 1.00 0.00 C ATOM 0 H TRP A 32 0.064 0.846 4.690 1.00 0.00 H new ATOM 0 HA TRP A 32 -1.427 0.632 7.195 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -1.990 1.724 4.428 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.199 1.647 5.695 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -0.288 3.693 4.498 1.00 0.00 H new ATOM 0 HE1 TRP A 32 0.117 5.725 6.030 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -3.424 2.427 8.337 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.788 6.641 8.607 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -3.633 3.899 10.316 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -2.319 6.000 10.465 1.00 0.00 H new ATOM 189 N VAL A 33 -2.519 -1.547 6.788 1.00 0.00 N ATOM 190 CA VAL A 33 -3.233 -2.806 6.661 1.00 0.00 C ATOM 191 C VAL A 33 -4.709 -2.524 6.925 1.00 0.00 C ATOM 192 O VAL A 33 -5.087 -2.221 8.054 1.00 0.00 O ATOM 193 CB VAL A 33 -2.653 -3.830 7.651 1.00 0.00 C ATOM 194 CG1 VAL A 33 -3.449 -5.142 7.631 1.00 0.00 C ATOM 195 CG2 VAL A 33 -1.196 -4.139 7.292 1.00 0.00 C ATOM 0 H VAL A 33 -2.329 -1.293 7.757 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.124 -3.231 5.663 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.715 -3.393 8.648 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.012 -5.843 8.342 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.485 -4.943 7.907 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -3.416 -5.572 6.630 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.793 -4.865 7.998 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.149 -4.549 6.283 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.608 -3.223 7.339 1.00 0.00 H new ATOM 205 N CYS A 34 -5.533 -2.625 5.875 1.00 0.00 N ATOM 206 CA CYS A 34 -6.961 -2.348 5.916 1.00 0.00 C ATOM 207 C CYS A 34 -7.722 -3.667 6.027 1.00 0.00 C ATOM 208 O CYS A 34 -8.292 -4.157 5.055 1.00 0.00 O ATOM 209 CB CYS A 34 -7.359 -1.533 4.679 1.00 0.00 C ATOM 210 SG CYS A 34 -6.509 0.061 4.463 1.00 0.00 S ATOM 0 H CYS A 34 -5.209 -2.910 4.951 1.00 0.00 H new ATOM 0 HA CYS A 34 -7.217 -1.748 6.790 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -7.176 -2.142 3.794 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -8.432 -1.347 4.722 1.00 0.00 H new HETATM 215 N NH2 A 35 -7.728 -4.243 7.231 1.00 0.00 N TER 218 NH2 A 35