USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=0 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 HD1:sc= -0.0387 X(o=-0.039,f=-0.33) USER MOD Single : A 31 HIS : no HD1:sc= -0.871 K(o=-0.87,f=-1.9) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 22 -8.943 1.698 8.371 1.00 0.00 C HETATM 2 O ACE A 22 -9.163 0.871 9.254 1.00 0.00 O HETATM 3 CH3 ACE A 22 -9.992 2.745 8.018 1.00 0.00 C HETATM 0 H1 ACE A 22 -9.581 3.741 8.180 1.00 0.00 H new HETATM 0 H2 ACE A 22 -10.277 2.636 6.972 1.00 0.00 H new HETATM 0 H3 ACE A 22 -10.870 2.608 8.649 1.00 0.00 H new ATOM 7 N CYS A 23 -7.803 1.739 7.674 1.00 0.00 N ATOM 8 CA CYS A 23 -6.702 0.809 7.889 1.00 0.00 C ATOM 9 C CYS A 23 -5.929 1.183 9.153 1.00 0.00 C ATOM 10 O CYS A 23 -5.919 2.346 9.556 1.00 0.00 O ATOM 11 CB CYS A 23 -5.760 0.821 6.678 1.00 0.00 C ATOM 12 SG CYS A 23 -6.416 0.312 5.059 1.00 0.00 S ATOM 0 H CYS A 23 -7.622 2.425 6.941 1.00 0.00 H new ATOM 0 HA CYS A 23 -7.112 -0.193 8.012 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.369 1.833 6.573 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.914 0.174 6.910 1.00 0.00 H new ATOM 17 N HIS A 24 -5.267 0.191 9.760 1.00 0.00 N ATOM 18 CA HIS A 24 -4.347 0.379 10.873 1.00 0.00 C ATOM 19 C HIS A 24 -2.916 0.355 10.340 1.00 0.00 C ATOM 20 O HIS A 24 -2.633 -0.311 9.344 1.00 0.00 O ATOM 21 CB HIS A 24 -4.563 -0.707 11.935 1.00 0.00 C ATOM 22 CG HIS A 24 -4.190 -2.099 11.486 1.00 0.00 C ATOM 23 ND1 HIS A 24 -5.120 -3.000 10.996 1.00 0.00 N ATOM 24 CD2 HIS A 24 -2.987 -2.764 11.448 1.00 0.00 C ATOM 25 CE1 HIS A 24 -4.457 -4.126 10.682 1.00 0.00 C ATOM 26 NE2 HIS A 24 -3.151 -4.049 10.942 1.00 0.00 N ATOM 0 H HIS A 24 -5.363 -0.785 9.480 1.00 0.00 H new ATOM 0 HA HIS A 24 -4.533 1.342 11.349 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.979 -0.455 12.820 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -5.611 -0.703 12.234 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.044 -2.346 11.767 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -4.932 -5.001 10.263 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -2.439 -4.766 10.802 1.00 0.00 H new ATOM 34 N TRP A 25 -2.012 1.078 11.005 1.00 0.00 N ATOM 35 CA TRP A 25 -0.610 1.119 10.629 1.00 0.00 C ATOM 36 C TRP A 25 0.100 -0.127 11.152 1.00 0.00 C ATOM 37 O TRP A 25 0.248 -0.291 12.362 1.00 0.00 O ATOM 38 CB TRP A 25 0.038 2.387 11.188 1.00 0.00 C ATOM 39 CG TRP A 25 1.504 2.515 10.908 1.00 0.00 C ATOM 40 CD1 TRP A 25 2.489 2.438 11.829 1.00 0.00 C ATOM 41 CD2 TRP A 25 2.171 2.738 9.632 1.00 0.00 C ATOM 42 NE1 TRP A 25 3.716 2.614 11.223 1.00 0.00 N ATOM 43 CE2 TRP A 25 3.576 2.817 9.866 1.00 0.00 C ATOM 44 CE3 TRP A 25 1.735 2.893 8.300 1.00 0.00 C ATOM 45 CZ2 TRP A 25 4.496 3.059 8.836 1.00 0.00 C ATOM 46 CZ3 TRP A 25 2.647 3.151 7.260 1.00 0.00 C ATOM 47 CH2 TRP A 25 4.025 3.237 7.526 1.00 0.00 C ATOM 0 H TRP A 25 -2.239 1.650 11.819 1.00 0.00 H new ATOM 0 HA TRP A 25 -0.524 1.137 9.543 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -0.475 3.254 10.772 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -0.116 2.412 12.267 1.00 0.00 H new ATOM 0 HD1 TRP A 25 2.338 2.264 12.884 1.00 0.00 H new ATOM 0 HE1 TRP A 25 4.610 2.596 11.714 1.00 0.00 H new ATOM 0 HE3 TRP A 25 0.682 2.812 8.074 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 5.554 3.108 9.048 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 2.286 3.284 6.251 1.00 0.00 H new ATOM 0 HH2 TRP A 25 4.719 3.440 6.724 1.00 0.00 H new ATOM 58 N ASP A 26 0.560 -0.987 10.237 1.00 0.00 N ATOM 59 CA ASP A 26 1.406 -2.121 10.568 1.00 0.00 C ATOM 60 C ASP A 26 2.856 -1.646 10.498 1.00 0.00 C ATOM 61 O ASP A 26 3.447 -1.612 9.422 1.00 0.00 O ATOM 62 CB ASP A 26 1.139 -3.281 9.603 1.00 0.00 C ATOM 63 CG ASP A 26 2.124 -4.426 9.826 1.00 0.00 C ATOM 64 OD1 ASP A 26 1.934 -5.156 10.822 1.00 0.00 O ATOM 65 OD2 ASP A 26 3.058 -4.543 9.003 1.00 0.00 O ATOM 0 H ASP A 26 0.350 -0.909 9.242 1.00 0.00 H new ATOM 0 HA ASP A 26 1.192 -2.492 11.570 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.120 -3.643 9.740 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.216 -2.927 8.575 1.00 0.00 H new ATOM 70 N LEU A 27 3.414 -1.285 11.659 1.00 0.00 N ATOM 71 CA LEU A 27 4.793 -0.832 11.806 1.00 0.00 C ATOM 72 C LEU A 27 5.829 -1.932 11.552 1.00 0.00 C ATOM 73 O LEU A 27 7.012 -1.625 11.422 1.00 0.00 O ATOM 74 CB LEU A 27 4.993 -0.128 13.162 1.00 0.00 C ATOM 75 CG LEU A 27 5.016 -0.971 14.455 1.00 0.00 C ATOM 76 CD1 LEU A 27 3.789 -1.869 14.640 1.00 0.00 C ATOM 77 CD2 LEU A 27 6.303 -1.785 14.647 1.00 0.00 C ATOM 0 H LEU A 27 2.903 -1.302 12.541 1.00 0.00 H new ATOM 0 HA LEU A 27 4.972 -0.099 11.019 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.934 0.419 13.111 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.199 0.612 13.267 1.00 0.00 H new ATOM 0 HG LEU A 27 4.986 -0.215 15.239 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.884 -2.427 15.572 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.890 -1.254 14.675 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.719 -2.566 13.805 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.241 -2.349 15.577 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.425 -2.474 13.812 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.158 -1.110 14.688 1.00 0.00 H new ATOM 89 N LEU A 28 5.405 -3.202 11.486 1.00 0.00 N ATOM 90 CA LEU A 28 6.290 -4.335 11.239 1.00 0.00 C ATOM 91 C LEU A 28 6.902 -4.190 9.842 1.00 0.00 C ATOM 92 O LEU A 28 8.121 -4.128 9.702 1.00 0.00 O ATOM 93 CB LEU A 28 5.494 -5.639 11.423 1.00 0.00 C ATOM 94 CG LEU A 28 6.354 -6.893 11.669 1.00 0.00 C ATOM 95 CD1 LEU A 28 5.429 -8.051 12.065 1.00 0.00 C ATOM 96 CD2 LEU A 28 7.173 -7.318 10.446 1.00 0.00 C ATOM 0 H LEU A 28 4.427 -3.468 11.605 1.00 0.00 H new ATOM 0 HA LEU A 28 7.116 -4.362 11.949 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.810 -5.515 12.262 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.883 -5.803 10.535 1.00 0.00 H new ATOM 0 HG LEU A 28 7.062 -6.646 12.460 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.024 -8.947 12.243 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.887 -7.789 12.974 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.719 -8.241 11.260 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.755 -8.207 10.689 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.501 -7.540 9.617 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.847 -6.510 10.161 1.00 0.00 H new ATOM 108 N VAL A 29 6.044 -4.106 8.819 1.00 0.00 N ATOM 109 CA VAL A 29 6.443 -3.908 7.431 1.00 0.00 C ATOM 110 C VAL A 29 6.529 -2.408 7.116 1.00 0.00 C ATOM 111 O VAL A 29 7.242 -2.022 6.192 1.00 0.00 O ATOM 112 CB VAL A 29 5.440 -4.624 6.510 1.00 0.00 C ATOM 113 CG1 VAL A 29 5.804 -4.472 5.028 1.00 0.00 C ATOM 114 CG2 VAL A 29 5.351 -6.120 6.840 1.00 0.00 C ATOM 0 H VAL A 29 5.034 -4.176 8.941 1.00 0.00 H new ATOM 0 HA VAL A 29 7.431 -4.335 7.262 1.00 0.00 H new ATOM 0 HB VAL A 29 4.476 -4.148 6.687 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.067 -4.994 4.417 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.813 -3.415 4.762 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.791 -4.899 4.850 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.634 -6.598 6.172 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.331 -6.580 6.710 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.025 -6.246 7.872 1.00 0.00 H new ATOM 124 N ARG A 30 5.810 -1.574 7.881 1.00 0.00 N ATOM 125 CA ARG A 30 5.696 -0.132 7.713 1.00 0.00 C ATOM 126 C ARG A 30 4.816 0.187 6.507 1.00 0.00 C ATOM 127 O ARG A 30 5.250 0.837 5.559 1.00 0.00 O ATOM 128 CB ARG A 30 7.059 0.580 7.707 1.00 0.00 C ATOM 129 CG ARG A 30 7.799 0.294 9.017 1.00 0.00 C ATOM 130 CD ARG A 30 9.054 1.159 9.163 1.00 0.00 C ATOM 131 NE ARG A 30 9.745 0.868 10.426 1.00 0.00 N ATOM 132 CZ ARG A 30 9.342 1.266 11.645 1.00 0.00 C ATOM 133 NH1 ARG A 30 8.251 2.030 11.799 1.00 0.00 N ATOM 134 NH2 ARG A 30 10.041 0.893 12.725 1.00 0.00 N ATOM 0 H ARG A 30 5.266 -1.913 8.674 1.00 0.00 H new ATOM 0 HA ARG A 30 5.195 0.279 8.589 1.00 0.00 H new ATOM 0 HB2 ARG A 30 7.654 0.238 6.860 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.918 1.654 7.585 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.131 0.477 9.859 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.077 -0.759 9.055 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.727 0.976 8.325 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.780 2.213 9.128 1.00 0.00 H new ATOM 0 HE ARG A 30 10.602 0.318 10.374 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.711 2.319 10.983 1.00 0.00 H new ATOM 0 HH12 ARG A 30 7.961 2.322 12.732 1.00 0.00 H new ATOM 0 HH21 ARG A 30 10.872 0.311 12.619 1.00 0.00 H new ATOM 0 HH22 ARG A 30 9.742 1.191 13.654 1.00 0.00 H new ATOM 148 N HIS A 31 3.563 -0.277 6.575 1.00 0.00 N ATOM 149 CA HIS A 31 2.514 0.041 5.618 1.00 0.00 C ATOM 150 C HIS A 31 1.150 -0.001 6.306 1.00 0.00 C ATOM 151 O HIS A 31 1.022 -0.531 7.410 1.00 0.00 O ATOM 152 CB HIS A 31 2.578 -0.885 4.394 1.00 0.00 C ATOM 153 CG HIS A 31 2.416 -2.364 4.656 1.00 0.00 C ATOM 154 ND1 HIS A 31 2.061 -2.894 5.888 1.00 0.00 N ATOM 155 CD2 HIS A 31 2.539 -3.452 3.824 1.00 0.00 C ATOM 156 CE1 HIS A 31 1.978 -4.228 5.744 1.00 0.00 C ATOM 157 NE2 HIS A 31 2.262 -4.633 4.507 1.00 0.00 N ATOM 0 H HIS A 31 3.249 -0.900 7.319 1.00 0.00 H new ATOM 0 HA HIS A 31 2.669 1.054 5.247 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.803 -0.576 3.692 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.537 -0.730 3.899 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.814 -3.398 2.781 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.710 -4.900 6.546 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.274 -5.586 4.145 1.00 0.00 H new ATOM 165 N TRP A 32 0.133 0.548 5.638 1.00 0.00 N ATOM 166 CA TRP A 32 -1.246 0.526 6.103 1.00 0.00 C ATOM 167 C TRP A 32 -1.902 -0.797 5.713 1.00 0.00 C ATOM 168 O TRP A 32 -1.708 -1.278 4.597 1.00 0.00 O ATOM 169 CB TRP A 32 -2.000 1.722 5.521 1.00 0.00 C ATOM 170 CG TRP A 32 -1.566 3.042 6.079 1.00 0.00 C ATOM 171 CD1 TRP A 32 -0.681 3.892 5.513 1.00 0.00 C ATOM 172 CD2 TRP A 32 -1.949 3.653 7.346 1.00 0.00 C ATOM 173 NE1 TRP A 32 -0.490 4.986 6.332 1.00 0.00 N ATOM 174 CE2 TRP A 32 -1.246 4.885 7.483 1.00 0.00 C ATOM 175 CE3 TRP A 32 -2.812 3.283 8.399 1.00 0.00 C ATOM 176 CZ2 TRP A 32 -1.391 5.707 8.611 1.00 0.00 C ATOM 177 CZ3 TRP A 32 -2.967 4.101 9.532 1.00 0.00 C ATOM 178 CH2 TRP A 32 -2.259 5.311 9.641 1.00 0.00 C ATOM 0 H TRP A 32 0.252 1.027 4.745 1.00 0.00 H new ATOM 0 HA TRP A 32 -1.274 0.604 7.190 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -1.864 1.733 4.440 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.066 1.593 5.707 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -0.195 3.738 4.561 1.00 0.00 H new ATOM 0 HE1 TRP A 32 0.129 5.767 6.115 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -3.363 2.356 8.334 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.841 6.634 8.686 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -3.635 3.798 10.325 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -2.383 5.934 10.515 1.00 0.00 H new ATOM 189 N VAL A 33 -2.667 -1.382 6.643 1.00 0.00 N ATOM 190 CA VAL A 33 -3.325 -2.671 6.491 1.00 0.00 C ATOM 191 C VAL A 33 -4.764 -2.550 6.992 1.00 0.00 C ATOM 192 O VAL A 33 -4.988 -2.193 8.147 1.00 0.00 O ATOM 193 CB VAL A 33 -2.556 -3.742 7.286 1.00 0.00 C ATOM 194 CG1 VAL A 33 -3.250 -5.108 7.199 1.00 0.00 C ATOM 195 CG2 VAL A 33 -1.122 -3.889 6.770 1.00 0.00 C ATOM 0 H VAL A 33 -2.846 -0.951 7.550 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.336 -2.969 5.443 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.539 -3.411 8.324 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -2.682 -5.842 7.771 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.258 -5.031 7.607 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -3.304 -5.423 6.157 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.603 -4.652 7.350 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.141 -4.182 5.720 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.599 -2.938 6.872 1.00 0.00 H new ATOM 205 N CYS A 34 -5.735 -2.871 6.131 1.00 0.00 N ATOM 206 CA CYS A 34 -7.145 -2.950 6.482 1.00 0.00 C ATOM 207 C CYS A 34 -7.474 -4.426 6.707 1.00 0.00 C ATOM 208 O CYS A 34 -7.997 -5.104 5.826 1.00 0.00 O ATOM 209 CB CYS A 34 -8.009 -2.344 5.366 1.00 0.00 C ATOM 210 SG CYS A 34 -8.255 -0.546 5.394 1.00 0.00 S ATOM 0 H CYS A 34 -5.552 -3.087 5.151 1.00 0.00 H new ATOM 0 HA CYS A 34 -7.356 -2.380 7.387 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -7.560 -2.609 4.409 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -8.989 -2.820 5.401 1.00 0.00 H new HETATM 215 N NH2 A 35 -7.153 -4.932 7.901 1.00 0.00 N TER 218 NH2 A 35