USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=2 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= 0.629 K(o=0.63,f=-2.4!) USER MOD Single : A 31 HIS : no HE2:sc= -0.481 K(o=-0.48,f=-2.5) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 22 -8.456 -0.594 8.969 1.00 0.00 C HETATM 2 O ACE A 22 -7.653 -1.412 9.411 1.00 0.00 O HETATM 3 CH3 ACE A 22 -9.950 -0.791 9.195 1.00 0.00 C HETATM 0 H1 ACE A 22 -10.349 0.058 9.749 1.00 0.00 H new HETATM 0 H2 ACE A 22 -10.457 -0.867 8.233 1.00 0.00 H new HETATM 0 H3 ACE A 22 -10.114 -1.706 9.765 1.00 0.00 H new ATOM 7 N CYS A 23 -8.100 0.495 8.275 1.00 0.00 N ATOM 8 CA CYS A 23 -6.727 0.856 7.946 1.00 0.00 C ATOM 9 C CYS A 23 -5.957 1.225 9.212 1.00 0.00 C ATOM 10 O CYS A 23 -6.066 2.349 9.698 1.00 0.00 O ATOM 11 CB CYS A 23 -6.719 2.000 6.929 1.00 0.00 C ATOM 12 SG CYS A 23 -7.485 1.646 5.321 1.00 0.00 S ATOM 0 H CYS A 23 -8.783 1.164 7.920 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.227 -0.001 7.495 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -7.230 2.855 7.371 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.685 2.299 6.758 1.00 0.00 H new ATOM 17 N HIS A 24 -5.172 0.270 9.726 1.00 0.00 N ATOM 18 CA HIS A 24 -4.285 0.454 10.865 1.00 0.00 C ATOM 19 C HIS A 24 -2.841 0.259 10.408 1.00 0.00 C ATOM 20 O HIS A 24 -2.554 -0.634 9.612 1.00 0.00 O ATOM 21 CB HIS A 24 -4.662 -0.510 11.997 1.00 0.00 C ATOM 22 CG HIS A 24 -4.517 -1.969 11.647 1.00 0.00 C ATOM 23 ND1 HIS A 24 -5.489 -2.669 10.951 1.00 0.00 N ATOM 24 CD2 HIS A 24 -3.516 -2.880 11.888 1.00 0.00 C ATOM 25 CE1 HIS A 24 -5.048 -3.930 10.812 1.00 0.00 C ATOM 26 NE2 HIS A 24 -3.850 -4.126 11.367 1.00 0.00 N ATOM 0 H HIS A 24 -5.141 -0.676 9.345 1.00 0.00 H new ATOM 0 HA HIS A 24 -4.388 1.465 11.259 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.039 -0.293 12.865 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -5.694 -0.320 12.291 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.374 -2.296 10.608 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.597 -2.659 12.410 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -5.604 -4.704 10.304 1.00 0.00 H new ATOM 34 N TRP A 25 -1.935 1.107 10.903 1.00 0.00 N ATOM 35 CA TRP A 25 -0.536 1.085 10.519 1.00 0.00 C ATOM 36 C TRP A 25 0.180 -0.092 11.178 1.00 0.00 C ATOM 37 O TRP A 25 0.299 -0.135 12.401 1.00 0.00 O ATOM 38 CB TRP A 25 0.128 2.404 10.917 1.00 0.00 C ATOM 39 CG TRP A 25 1.584 2.501 10.583 1.00 0.00 C ATOM 40 CD1 TRP A 25 2.603 2.436 11.468 1.00 0.00 C ATOM 41 CD2 TRP A 25 2.204 2.687 9.278 1.00 0.00 C ATOM 42 NE1 TRP A 25 3.806 2.600 10.813 1.00 0.00 N ATOM 43 CE2 TRP A 25 3.616 2.771 9.457 1.00 0.00 C ATOM 44 CE3 TRP A 25 1.718 2.804 7.959 1.00 0.00 C ATOM 45 CZ2 TRP A 25 4.496 2.990 8.387 1.00 0.00 C ATOM 46 CZ3 TRP A 25 2.590 3.029 6.878 1.00 0.00 C ATOM 47 CH2 TRP A 25 3.976 3.126 7.091 1.00 0.00 C ATOM 0 H TRP A 25 -2.162 1.830 11.586 1.00 0.00 H new ATOM 0 HA TRP A 25 -0.467 0.964 9.438 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -0.398 3.222 10.425 1.00 0.00 H new ATOM 0 HB3 TRP A 25 0.006 2.546 11.991 1.00 0.00 H new ATOM 0 HD1 TRP A 25 2.492 2.279 12.531 1.00 0.00 H new ATOM 0 HE1 TRP A 25 4.717 2.595 11.271 1.00 0.00 H new ATOM 0 HE3 TRP A 25 0.657 2.719 7.776 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 5.560 3.053 8.559 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 2.192 3.128 5.879 1.00 0.00 H new ATOM 0 HH2 TRP A 25 4.640 3.305 6.258 1.00 0.00 H new ATOM 58 N ASP A 26 0.678 -1.025 10.361 1.00 0.00 N ATOM 59 CA ASP A 26 1.561 -2.086 10.812 1.00 0.00 C ATOM 60 C ASP A 26 2.994 -1.572 10.696 1.00 0.00 C ATOM 61 O ASP A 26 3.541 -1.504 9.597 1.00 0.00 O ATOM 62 CB ASP A 26 1.345 -3.346 9.970 1.00 0.00 C ATOM 63 CG ASP A 26 2.381 -4.416 10.302 1.00 0.00 C ATOM 64 OD1 ASP A 26 2.281 -4.985 11.410 1.00 0.00 O ATOM 65 OD2 ASP A 26 3.264 -4.635 9.446 1.00 0.00 O ATOM 0 H ASP A 26 0.474 -1.059 9.362 1.00 0.00 H new ATOM 0 HA ASP A 26 1.352 -2.356 11.847 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.344 -3.738 10.148 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.405 -3.094 8.911 1.00 0.00 H new ATOM 70 N LEU A 27 3.589 -1.215 11.838 1.00 0.00 N ATOM 71 CA LEU A 27 4.944 -0.689 11.942 1.00 0.00 C ATOM 72 C LEU A 27 6.001 -1.727 11.545 1.00 0.00 C ATOM 73 O LEU A 27 7.097 -1.348 11.141 1.00 0.00 O ATOM 74 CB LEU A 27 5.154 -0.187 13.380 1.00 0.00 C ATOM 75 CG LEU A 27 6.532 0.439 13.664 1.00 0.00 C ATOM 76 CD1 LEU A 27 6.798 1.680 12.802 1.00 0.00 C ATOM 77 CD2 LEU A 27 6.605 0.835 15.143 1.00 0.00 C ATOM 0 H LEU A 27 3.122 -1.288 12.742 1.00 0.00 H new ATOM 0 HA LEU A 27 5.065 0.136 11.240 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.384 0.551 13.606 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.005 -1.022 14.064 1.00 0.00 H new ATOM 0 HG LEU A 27 7.290 -0.304 13.418 1.00 0.00 H new ATOM 0 HD11 LEU A 27 7.782 2.084 13.040 1.00 0.00 H new ATOM 0 HD12 LEU A 27 6.764 1.405 11.748 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.037 2.434 13.005 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.578 1.279 15.353 1.00 0.00 H new ATOM 0 HD22 LEU A 27 5.820 1.558 15.365 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.469 -0.050 15.764 1.00 0.00 H new ATOM 89 N LEU A 28 5.691 -3.025 11.659 1.00 0.00 N ATOM 90 CA LEU A 28 6.631 -4.100 11.364 1.00 0.00 C ATOM 91 C LEU A 28 7.077 -4.044 9.901 1.00 0.00 C ATOM 92 O LEU A 28 8.272 -3.959 9.623 1.00 0.00 O ATOM 93 CB LEU A 28 6.008 -5.464 11.701 1.00 0.00 C ATOM 94 CG LEU A 28 5.494 -5.590 13.146 1.00 0.00 C ATOM 95 CD1 LEU A 28 4.883 -6.983 13.338 1.00 0.00 C ATOM 96 CD2 LEU A 28 6.610 -5.377 14.177 1.00 0.00 C ATOM 0 H LEU A 28 4.774 -3.355 11.961 1.00 0.00 H new ATOM 0 HA LEU A 28 7.516 -3.967 11.987 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.180 -5.651 11.017 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.750 -6.242 11.523 1.00 0.00 H new ATOM 0 HG LEU A 28 4.746 -4.814 13.306 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.516 -7.082 14.360 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.056 -7.117 12.641 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.642 -7.742 13.150 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.200 -5.475 15.182 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.390 -6.124 14.028 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.034 -4.380 14.054 1.00 0.00 H new ATOM 108 N VAL A 29 6.114 -4.081 8.973 1.00 0.00 N ATOM 109 CA VAL A 29 6.357 -4.030 7.535 1.00 0.00 C ATOM 110 C VAL A 29 6.368 -2.577 7.044 1.00 0.00 C ATOM 111 O VAL A 29 6.984 -2.290 6.021 1.00 0.00 O ATOM 112 CB VAL A 29 5.298 -4.875 6.806 1.00 0.00 C ATOM 113 CG1 VAL A 29 5.510 -4.874 5.286 1.00 0.00 C ATOM 114 CG2 VAL A 29 5.320 -6.331 7.294 1.00 0.00 C ATOM 0 H VAL A 29 5.124 -4.149 9.210 1.00 0.00 H new ATOM 0 HA VAL A 29 7.338 -4.450 7.313 1.00 0.00 H new ATOM 0 HB VAL A 29 4.335 -4.419 7.034 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.741 -5.483 4.811 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.448 -3.853 4.911 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.492 -5.286 5.055 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.561 -6.905 6.762 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.302 -6.764 7.104 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.112 -6.359 8.364 1.00 0.00 H new ATOM 124 N ARG A 30 5.697 -1.671 7.772 1.00 0.00 N ATOM 125 CA ARG A 30 5.576 -0.248 7.478 1.00 0.00 C ATOM 126 C ARG A 30 4.616 -0.033 6.311 1.00 0.00 C ATOM 127 O ARG A 30 4.990 0.516 5.277 1.00 0.00 O ATOM 128 CB ARG A 30 6.942 0.440 7.297 1.00 0.00 C ATOM 129 CG ARG A 30 7.769 0.289 8.577 1.00 0.00 C ATOM 130 CD ARG A 30 9.140 0.958 8.465 1.00 0.00 C ATOM 131 NE ARG A 30 9.841 0.938 9.756 1.00 0.00 N ATOM 132 CZ ARG A 30 10.361 -0.152 10.348 1.00 0.00 C ATOM 133 NH1 ARG A 30 10.324 -1.352 9.752 1.00 0.00 N ATOM 134 NH2 ARG A 30 10.925 -0.036 11.557 1.00 0.00 N ATOM 0 H ARG A 30 5.201 -1.932 8.624 1.00 0.00 H new ATOM 0 HA ARG A 30 5.141 0.247 8.346 1.00 0.00 H new ATOM 0 HB2 ARG A 30 7.474 -0.002 6.455 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.801 1.496 7.066 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.222 0.724 9.414 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.901 -0.770 8.799 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.739 0.444 7.713 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.020 1.988 8.128 1.00 0.00 H new ATOM 0 HE ARG A 30 9.942 1.827 10.245 1.00 0.00 H new ATOM 0 HH11 ARG A 30 9.896 -1.451 8.832 1.00 0.00 H new ATOM 0 HH12 ARG A 30 10.724 -2.166 10.219 1.00 0.00 H new ATOM 0 HH21 ARG A 30 10.957 0.872 12.020 1.00 0.00 H new ATOM 0 HH22 ARG A 30 11.322 -0.856 12.015 1.00 0.00 H new ATOM 148 N HIS A 31 3.364 -0.466 6.503 1.00 0.00 N ATOM 149 CA HIS A 31 2.267 -0.232 5.575 1.00 0.00 C ATOM 150 C HIS A 31 0.937 -0.172 6.324 1.00 0.00 C ATOM 151 O HIS A 31 0.833 -0.639 7.459 1.00 0.00 O ATOM 152 CB HIS A 31 2.252 -1.287 4.458 1.00 0.00 C ATOM 153 CG HIS A 31 2.124 -2.729 4.893 1.00 0.00 C ATOM 154 ND1 HIS A 31 1.781 -3.115 6.181 1.00 0.00 N ATOM 155 CD2 HIS A 31 2.269 -3.905 4.197 1.00 0.00 C ATOM 156 CE1 HIS A 31 1.738 -4.457 6.202 1.00 0.00 C ATOM 157 NE2 HIS A 31 2.025 -5.001 5.019 1.00 0.00 N ATOM 0 H HIS A 31 3.087 -0.999 7.327 1.00 0.00 H new ATOM 0 HA HIS A 31 2.419 0.735 5.095 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.426 -1.059 3.785 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.171 -1.185 3.880 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.595 -2.493 6.968 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.536 -3.970 3.153 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.497 -5.034 7.083 1.00 0.00 H new ATOM 165 N TRP A 32 -0.079 0.393 5.666 1.00 0.00 N ATOM 166 CA TRP A 32 -1.443 0.445 6.168 1.00 0.00 C ATOM 167 C TRP A 32 -2.156 -0.862 5.830 1.00 0.00 C ATOM 168 O TRP A 32 -2.307 -1.200 4.658 1.00 0.00 O ATOM 169 CB TRP A 32 -2.175 1.646 5.563 1.00 0.00 C ATOM 170 CG TRP A 32 -1.713 2.971 6.083 1.00 0.00 C ATOM 171 CD1 TRP A 32 -0.842 3.806 5.475 1.00 0.00 C ATOM 172 CD2 TRP A 32 -2.057 3.608 7.348 1.00 0.00 C ATOM 173 NE1 TRP A 32 -0.620 4.913 6.269 1.00 0.00 N ATOM 174 CE2 TRP A 32 -1.345 4.839 7.442 1.00 0.00 C ATOM 175 CE3 TRP A 32 -2.895 3.266 8.430 1.00 0.00 C ATOM 176 CZ2 TRP A 32 -1.457 5.685 8.555 1.00 0.00 C ATOM 177 CZ3 TRP A 32 -3.022 4.111 9.548 1.00 0.00 C ATOM 178 CH2 TRP A 32 -2.304 5.318 9.613 1.00 0.00 C ATOM 0 H TRP A 32 0.032 0.834 4.753 1.00 0.00 H new ATOM 0 HA TRP A 32 -1.435 0.566 7.251 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -2.047 1.628 4.481 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.242 1.543 5.759 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -0.387 3.633 4.511 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -0.001 5.685 6.022 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -3.449 2.339 8.400 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.898 6.608 8.598 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -3.675 3.831 10.361 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -2.404 5.961 10.475 1.00 0.00 H new ATOM 189 N VAL A 33 -2.595 -1.584 6.866 1.00 0.00 N ATOM 190 CA VAL A 33 -3.315 -2.839 6.748 1.00 0.00 C ATOM 191 C VAL A 33 -4.798 -2.526 6.924 1.00 0.00 C ATOM 192 O VAL A 33 -5.246 -2.264 8.038 1.00 0.00 O ATOM 193 CB VAL A 33 -2.805 -3.833 7.805 1.00 0.00 C ATOM 194 CG1 VAL A 33 -3.574 -5.159 7.734 1.00 0.00 C ATOM 195 CG2 VAL A 33 -1.315 -4.119 7.593 1.00 0.00 C ATOM 0 H VAL A 33 -2.451 -1.296 7.834 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.156 -3.305 5.775 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.962 -3.379 8.783 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.192 -5.842 8.493 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.634 -4.975 7.912 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -3.443 -5.603 6.747 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.969 -4.824 8.349 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.164 -4.546 6.602 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.751 -3.190 7.678 1.00 0.00 H new ATOM 205 N CYS A 34 -5.547 -2.548 5.816 1.00 0.00 N ATOM 206 CA CYS A 34 -6.962 -2.209 5.771 1.00 0.00 C ATOM 207 C CYS A 34 -7.785 -3.494 5.774 1.00 0.00 C ATOM 208 O CYS A 34 -8.338 -3.900 4.755 1.00 0.00 O ATOM 209 CB CYS A 34 -7.236 -1.332 4.543 1.00 0.00 C ATOM 210 SG CYS A 34 -6.294 0.220 4.438 1.00 0.00 S ATOM 0 H CYS A 34 -5.170 -2.810 4.905 1.00 0.00 H new ATOM 0 HA CYS A 34 -7.253 -1.633 6.650 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -7.028 -1.920 3.649 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -8.299 -1.090 4.525 1.00 0.00 H new HETATM 215 N NH2 A 35 -7.862 -4.141 6.939 1.00 0.00 N TER 218 NH2 A 35