USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 91 hydrogens (0 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= -0.0212 X(o=-0.021,f=-0.093) USER MOD Single : A 31 HIS : no HE2:sc= -0.668 K(o=-0.67,f=-2.7) USER MOD ----------------------------------------------------------------- ATOM 17 N HIS A 24 -5.252 0.141 9.833 1.00 0.00 N ATOM 18 CA HIS A 24 -4.337 0.324 10.951 1.00 0.00 C ATOM 19 C HIS A 24 -2.900 0.230 10.445 1.00 0.00 C ATOM 20 O HIS A 24 -2.604 -0.559 9.548 1.00 0.00 O ATOM 21 CB HIS A 24 -4.619 -0.703 12.053 1.00 0.00 C ATOM 22 CG HIS A 24 -4.349 -2.132 11.653 1.00 0.00 C ATOM 23 ND1 HIS A 24 -5.269 -2.900 10.960 1.00 0.00 N ATOM 24 CD2 HIS A 24 -3.263 -2.951 11.847 1.00 0.00 C ATOM 25 CE1 HIS A 24 -4.726 -4.118 10.795 1.00 0.00 C ATOM 26 NE2 HIS A 24 -3.501 -4.215 11.315 1.00 0.00 N ATOM 0 HA HIS A 24 -4.486 1.311 11.389 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.010 -0.460 12.924 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -5.662 -0.614 12.358 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.351 -2.655 12.344 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -5.228 -4.933 10.294 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -2.883 -5.026 11.321 1.00 0.00 H new ATOM 34 N TRP A 25 -2.012 1.048 11.017 1.00 0.00 N ATOM 35 CA TRP A 25 -0.620 1.115 10.615 1.00 0.00 C ATOM 36 C TRP A 25 0.158 -0.056 11.211 1.00 0.00 C ATOM 37 O TRP A 25 0.391 -0.092 12.418 1.00 0.00 O ATOM 38 CB TRP A 25 -0.018 2.448 11.064 1.00 0.00 C ATOM 39 CG TRP A 25 1.433 2.616 10.734 1.00 0.00 C ATOM 40 CD1 TRP A 25 2.448 2.652 11.625 1.00 0.00 C ATOM 41 CD2 TRP A 25 2.052 2.752 9.422 1.00 0.00 C ATOM 42 NE1 TRP A 25 3.648 2.821 10.965 1.00 0.00 N ATOM 43 CE2 TRP A 25 3.458 2.897 9.600 1.00 0.00 C ATOM 44 CE3 TRP A 25 1.567 2.777 8.098 1.00 0.00 C ATOM 45 CZ2 TRP A 25 4.335 3.078 8.520 1.00 0.00 C ATOM 46 CZ3 TRP A 25 2.435 2.972 7.008 1.00 0.00 C ATOM 47 CH2 TRP A 25 3.816 3.123 7.217 1.00 0.00 C ATOM 0 H TRP A 25 -2.249 1.684 11.778 1.00 0.00 H new ATOM 0 HA TRP A 25 -0.556 1.049 9.529 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -0.579 3.260 10.602 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -0.146 2.545 12.142 1.00 0.00 H new ATOM 0 HD1 TRP A 25 2.337 2.562 12.695 1.00 0.00 H new ATOM 0 HE1 TRP A 25 4.556 2.882 11.425 1.00 0.00 H new ATOM 0 HE3 TRP A 25 0.511 2.644 7.918 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 5.397 3.181 8.689 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 2.037 3.006 6.005 1.00 0.00 H new ATOM 0 HH2 TRP A 25 4.477 3.273 6.376 1.00 0.00 H new ATOM 58 N ASP A 26 0.580 -0.993 10.356 1.00 0.00 N ATOM 59 CA ASP A 26 1.503 -2.049 10.731 1.00 0.00 C ATOM 60 C ASP A 26 2.921 -1.536 10.480 1.00 0.00 C ATOM 61 O ASP A 26 3.427 -1.606 9.360 1.00 0.00 O ATOM 62 CB ASP A 26 1.199 -3.323 9.941 1.00 0.00 C ATOM 63 CG ASP A 26 2.187 -4.434 10.283 1.00 0.00 C ATOM 64 OD1 ASP A 26 1.946 -5.117 11.302 1.00 0.00 O ATOM 65 OD2 ASP A 26 3.168 -4.576 9.523 1.00 0.00 O ATOM 0 H ASP A 26 0.284 -1.033 9.381 1.00 0.00 H new ATOM 0 HA ASP A 26 1.399 -2.307 11.785 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.184 -3.656 10.159 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.242 -3.111 8.873 1.00 0.00 H new ATOM 70 N LEU A 27 3.546 -1.019 11.541 1.00 0.00 N ATOM 71 CA LEU A 27 4.906 -0.499 11.530 1.00 0.00 C ATOM 72 C LEU A 27 5.924 -1.594 11.198 1.00 0.00 C ATOM 73 O LEU A 27 6.940 -1.305 10.568 1.00 0.00 O ATOM 74 CB LEU A 27 5.183 0.157 12.893 1.00 0.00 C ATOM 75 CG LEU A 27 6.538 0.883 12.969 1.00 0.00 C ATOM 76 CD1 LEU A 27 6.402 2.150 13.823 1.00 0.00 C ATOM 77 CD2 LEU A 27 7.624 -0.006 13.593 1.00 0.00 C ATOM 0 H LEU A 27 3.102 -0.951 12.457 1.00 0.00 H new ATOM 0 HA LEU A 27 5.009 0.250 10.745 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.387 0.869 13.112 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.148 -0.609 13.668 1.00 0.00 H new ATOM 0 HG LEU A 27 6.830 1.134 11.949 1.00 0.00 H new ATOM 0 HD11 LEU A 27 7.364 2.660 13.873 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.663 2.814 13.374 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.082 1.878 14.829 1.00 0.00 H new ATOM 0 HD21 LEU A 27 8.566 0.541 13.629 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.328 -0.287 14.604 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.750 -0.905 12.989 1.00 0.00 H new ATOM 89 N LEU A 28 5.653 -2.837 11.623 1.00 0.00 N ATOM 90 CA LEU A 28 6.545 -3.983 11.483 1.00 0.00 C ATOM 91 C LEU A 28 7.005 -4.150 10.032 1.00 0.00 C ATOM 92 O LEU A 28 8.202 -4.264 9.778 1.00 0.00 O ATOM 93 CB LEU A 28 5.858 -5.266 11.980 1.00 0.00 C ATOM 94 CG LEU A 28 5.647 -5.396 13.501 1.00 0.00 C ATOM 95 CD1 LEU A 28 6.968 -5.373 14.278 1.00 0.00 C ATOM 96 CD2 LEU A 28 4.675 -4.364 14.087 1.00 0.00 C ATOM 0 H LEU A 28 4.776 -3.073 12.088 1.00 0.00 H new ATOM 0 HA LEU A 28 7.426 -3.799 12.098 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.885 -5.340 11.494 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.448 -6.119 11.645 1.00 0.00 H new ATOM 0 HG LEU A 28 5.184 -6.375 13.625 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.764 -5.468 15.345 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.596 -6.203 13.953 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.485 -4.432 14.089 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.581 -4.522 15.161 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.055 -3.359 13.900 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.698 -4.476 13.617 1.00 0.00 H new ATOM 108 N VAL A 29 6.057 -4.144 9.087 1.00 0.00 N ATOM 109 CA VAL A 29 6.343 -4.186 7.658 1.00 0.00 C ATOM 110 C VAL A 29 6.504 -2.755 7.127 1.00 0.00 C ATOM 111 O VAL A 29 7.285 -2.536 6.203 1.00 0.00 O ATOM 112 CB VAL A 29 5.231 -4.948 6.920 1.00 0.00 C ATOM 113 CG1 VAL A 29 5.492 -4.997 5.409 1.00 0.00 C ATOM 114 CG2 VAL A 29 5.110 -6.388 7.441 1.00 0.00 C ATOM 0 H VAL A 29 5.060 -4.109 9.301 1.00 0.00 H new ATOM 0 HA VAL A 29 7.277 -4.719 7.482 1.00 0.00 H new ATOM 0 HB VAL A 29 4.303 -4.409 7.109 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.686 -5.543 4.918 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.535 -3.982 5.014 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.440 -5.501 5.220 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.316 -6.904 6.902 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.054 -6.911 7.286 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.875 -6.371 8.505 1.00 0.00 H new ATOM 124 N ARG A 30 5.776 -1.795 7.714 1.00 0.00 N ATOM 125 CA ARG A 30 5.814 -0.372 7.398 1.00 0.00 C ATOM 126 C ARG A 30 4.777 -0.055 6.318 1.00 0.00 C ATOM 127 O ARG A 30 5.098 0.554 5.298 1.00 0.00 O ATOM 128 CB ARG A 30 7.239 0.088 7.033 1.00 0.00 C ATOM 129 CG ARG A 30 7.408 1.602 7.223 1.00 0.00 C ATOM 130 CD ARG A 30 8.748 2.101 6.675 1.00 0.00 C ATOM 131 NE ARG A 30 8.773 2.062 5.206 1.00 0.00 N ATOM 132 CZ ARG A 30 9.820 2.422 4.448 1.00 0.00 C ATOM 133 NH1 ARG A 30 10.955 2.864 5.008 1.00 0.00 N ATOM 134 NH2 ARG A 30 9.728 2.339 3.114 1.00 0.00 N ATOM 0 H ARG A 30 5.113 -2.007 8.459 1.00 0.00 H new ATOM 0 HA ARG A 30 5.544 0.202 8.284 1.00 0.00 H new ATOM 0 HB2 ARG A 30 7.963 -0.441 7.653 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.453 -0.176 5.997 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.594 2.124 6.721 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.336 1.845 8.283 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.926 3.121 7.017 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.557 1.487 7.071 1.00 0.00 H new ATOM 0 HE ARG A 30 7.933 1.737 4.728 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.031 2.930 6.023 1.00 0.00 H new ATOM 0 HH12 ARG A 30 11.743 3.134 4.419 1.00 0.00 H new ATOM 0 HH21 ARG A 30 8.867 2.004 2.682 1.00 0.00 H new ATOM 0 HH22 ARG A 30 10.519 2.611 2.530 1.00 0.00 H new ATOM 148 N HIS A 31 3.526 -0.480 6.543 1.00 0.00 N ATOM 149 CA HIS A 31 2.414 -0.226 5.634 1.00 0.00 C ATOM 150 C HIS A 31 1.084 -0.154 6.384 1.00 0.00 C ATOM 151 O HIS A 31 0.980 -0.609 7.523 1.00 0.00 O ATOM 152 CB HIS A 31 2.380 -1.271 4.508 1.00 0.00 C ATOM 153 CG HIS A 31 2.206 -2.712 4.933 1.00 0.00 C ATOM 154 ND1 HIS A 31 1.863 -3.095 6.221 1.00 0.00 N ATOM 155 CD2 HIS A 31 2.301 -3.886 4.227 1.00 0.00 C ATOM 156 CE1 HIS A 31 1.760 -4.436 6.229 1.00 0.00 C ATOM 157 NE2 HIS A 31 2.015 -4.980 5.038 1.00 0.00 N ATOM 0 H HIS A 31 3.261 -1.014 7.371 1.00 0.00 H new ATOM 0 HA HIS A 31 2.571 0.749 5.173 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.567 -1.015 3.828 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.307 -1.192 3.940 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.716 -2.474 7.016 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.563 -3.952 3.181 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.499 -5.011 7.105 1.00 0.00 H new ATOM 165 N TRP A 32 0.066 0.399 5.718 1.00 0.00 N ATOM 166 CA TRP A 32 -1.308 0.412 6.197 1.00 0.00 C ATOM 167 C TRP A 32 -1.984 -0.906 5.828 1.00 0.00 C ATOM 168 O TRP A 32 -2.056 -1.255 4.650 1.00 0.00 O ATOM 169 CB TRP A 32 -2.069 1.595 5.591 1.00 0.00 C ATOM 170 CG TRP A 32 -1.730 2.923 6.190 1.00 0.00 C ATOM 171 CD1 TRP A 32 -0.871 3.831 5.678 1.00 0.00 C ATOM 172 CD2 TRP A 32 -2.212 3.493 7.443 1.00 0.00 C ATOM 173 NE1 TRP A 32 -0.776 4.917 6.525 1.00 0.00 N ATOM 174 CE2 TRP A 32 -1.584 4.757 7.634 1.00 0.00 C ATOM 175 CE3 TRP A 32 -3.116 3.066 8.439 1.00 0.00 C ATOM 176 CZ2 TRP A 32 -1.834 5.555 8.761 1.00 0.00 C ATOM 177 CZ3 TRP A 32 -3.383 3.863 9.567 1.00 0.00 C ATOM 178 CH2 TRP A 32 -2.741 5.102 9.732 1.00 0.00 C ATOM 0 H TRP A 32 0.182 0.857 4.814 1.00 0.00 H new ATOM 0 HA TRP A 32 -1.313 0.524 7.281 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -1.866 1.631 4.521 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.139 1.421 5.707 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -0.338 3.723 4.745 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -0.186 5.731 6.354 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -3.611 2.112 8.334 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -1.335 6.505 8.880 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -4.086 3.520 10.311 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -2.945 5.705 10.605 1.00 0.00 H new ATOM 189 N VAL A 33 -2.484 -1.623 6.840 1.00 0.00 N ATOM 190 CA VAL A 33 -3.238 -2.855 6.680 1.00 0.00 C ATOM 191 C VAL A 33 -4.716 -2.494 6.811 1.00 0.00 C ATOM 192 O VAL A 33 -5.171 -2.128 7.893 1.00 0.00 O ATOM 193 CB VAL A 33 -2.794 -3.878 7.736 1.00 0.00 C ATOM 194 CG1 VAL A 33 -3.625 -5.166 7.646 1.00 0.00 C ATOM 195 CG2 VAL A 33 -1.318 -4.236 7.538 1.00 0.00 C ATOM 0 H VAL A 33 -2.368 -1.349 7.816 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.062 -3.315 5.708 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.943 -3.423 8.715 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.287 -5.871 8.406 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.677 -4.932 7.810 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -3.501 -5.611 6.658 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.015 -4.962 8.293 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.177 -4.664 6.546 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.709 -3.337 7.635 1.00 0.00 H new