USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 93 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 2 HIS : no HE2:sc= -3.28! C(o=-3.3!,f=-7.1!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0.41) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 86:sc= -0.806 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N HIS A 2 -8.340 -0.461 -4.589 1.00 23.01 N ATOM 9 CA HIS A 2 -7.064 0.185 -4.871 1.00 42.11 C ATOM 10 C HIS A 2 -6.016 -0.208 -3.833 1.00 33.41 C ATOM 11 O HIS A 2 -6.329 -0.388 -2.656 1.00 11.10 O ATOM 12 CB HIS A 2 -7.230 1.705 -4.894 1.00 63.22 C ATOM 13 CG HIS A 2 -5.986 2.449 -4.519 1.00 21.24 C ATOM 14 ND1 HIS A 2 -5.868 3.175 -3.351 1.00 12.03 N ATOM 15 CD2 HIS A 2 -4.803 2.576 -5.162 1.00 32.12 C ATOM 16 CE1 HIS A 2 -4.664 3.717 -3.294 1.00 20.21 C ATOM 17 NE2 HIS A 2 -3.999 3.370 -4.381 1.00 24.13 N ATOM 0 HA HIS A 2 -6.724 -0.150 -5.851 1.00 42.11 H new ATOM 0 HB2 HIS A 2 -7.541 2.013 -5.892 1.00 63.22 H new ATOM 0 HB3 HIS A 2 -8.031 1.985 -4.210 1.00 63.22 H new ATOM 0 HD1 HIS A 2 -6.595 3.277 -2.643 1.00 12.03 H new ATOM 0 HD2 HIS A 2 -4.540 2.135 -6.112 1.00 32.12 H new ATOM 0 HE1 HIS A 2 -4.288 4.338 -2.494 1.00 20.21 H new ATOM 24 N CYS A 3 -4.771 -0.341 -4.279 1.00 0.44 N ATOM 25 CA CYS A 3 -3.676 -0.713 -3.389 1.00 74.02 C ATOM 26 C CYS A 3 -2.372 -0.053 -3.827 1.00 51.44 C ATOM 27 O CYS A 3 -2.180 0.245 -5.007 1.00 41.25 O ATOM 28 CB CYS A 3 -3.507 -2.233 -3.363 1.00 54.20 C ATOM 29 SG CYS A 3 -4.887 -3.120 -2.572 1.00 44.30 S ATOM 0 H CYS A 3 -4.495 -0.197 -5.250 1.00 0.44 H new ATOM 0 HA CYS A 3 -3.921 -0.364 -2.386 1.00 74.02 H new ATOM 0 HB2 CYS A 3 -3.396 -2.593 -4.386 1.00 54.20 H new ATOM 0 HB3 CYS A 3 -2.584 -2.476 -2.837 1.00 54.20 H new ATOM 33 N ILE A 4 -1.479 0.172 -2.869 1.00 42.32 N ATOM 34 CA ILE A 4 -0.192 0.796 -3.156 1.00 72.40 C ATOM 35 C ILE A 4 0.930 0.128 -2.368 1.00 32.45 C ATOM 36 O ILE A 4 0.721 -0.343 -1.250 1.00 20.31 O ATOM 37 CB ILE A 4 -0.211 2.300 -2.827 1.00 53.34 C ATOM 38 CG1 ILE A 4 -0.847 2.538 -1.456 1.00 63.43 C ATOM 39 CG2 ILE A 4 -0.960 3.069 -3.905 1.00 61.32 C ATOM 40 CD1 ILE A 4 -0.342 3.784 -0.764 1.00 34.32 C ATOM 0 H ILE A 4 -1.622 -0.068 -1.888 1.00 42.32 H new ATOM 0 HA ILE A 4 -0.009 0.668 -4.223 1.00 72.40 H new ATOM 0 HB ILE A 4 0.817 2.662 -2.797 1.00 53.34 H new ATOM 0 HG12 ILE A 4 -1.928 2.610 -1.574 1.00 63.43 H new ATOM 0 HG13 ILE A 4 -0.653 1.675 -0.820 1.00 63.43 H new ATOM 0 HG21 ILE A 4 -0.965 4.131 -3.658 1.00 61.32 H new ATOM 0 HG22 ILE A 4 -0.467 2.922 -4.866 1.00 61.32 H new ATOM 0 HG23 ILE A 4 -1.986 2.706 -3.965 1.00 61.32 H new ATOM 0 HD11 ILE A 4 -0.836 3.889 0.202 1.00 34.32 H new ATOM 0 HD12 ILE A 4 0.735 3.706 -0.614 1.00 34.32 H new ATOM 0 HD13 ILE A 4 -0.560 4.656 -1.380 1.00 34.32 H new ATOM 51 N GLN A 5 2.120 0.093 -2.958 1.00 13.01 N ATOM 52 CA GLN A 5 3.276 -0.515 -2.310 1.00 5.24 C ATOM 53 C GLN A 5 4.299 0.544 -1.912 1.00 34.43 C ATOM 54 O GLN A 5 4.617 1.437 -2.696 1.00 33.33 O ATOM 55 CB GLN A 5 3.923 -1.545 -3.237 1.00 75.22 C ATOM 56 CG GLN A 5 4.885 -2.484 -2.527 1.00 11.13 C ATOM 57 CD GLN A 5 5.353 -3.621 -3.413 1.00 70.55 C ATOM 58 OE1 GLN A 5 4.542 -4.354 -3.980 1.00 64.44 O ATOM 59 NE2 GLN A 5 6.666 -3.773 -3.539 1.00 71.21 N ATOM 0 H GLN A 5 2.309 0.478 -3.883 1.00 13.01 H new ATOM 0 HA GLN A 5 2.931 -1.016 -1.406 1.00 5.24 H new ATOM 0 HB2 GLN A 5 3.140 -2.134 -3.715 1.00 75.22 H new ATOM 0 HB3 GLN A 5 4.458 -1.022 -4.030 1.00 75.22 H new ATOM 0 HG2 GLN A 5 5.750 -1.918 -2.182 1.00 11.13 H new ATOM 0 HG3 GLN A 5 4.399 -2.895 -1.642 1.00 11.13 H new ATOM 0 HE21 GLN A 5 7.302 -3.142 -3.051 1.00 71.21 H new ATOM 0 HE22 GLN A 5 7.039 -4.521 -4.124 1.00 71.21 H new ATOM 66 N VAL A 6 4.809 0.438 -0.690 1.00 60.21 N ATOM 67 CA VAL A 6 5.796 1.387 -0.189 1.00 60.25 C ATOM 68 C VAL A 6 6.730 0.727 0.819 1.00 22.21 C ATOM 69 O VAL A 6 6.407 -0.296 1.426 1.00 71.15 O ATOM 70 CB VAL A 6 5.122 2.603 0.472 1.00 71.33 C ATOM 71 CG1 VAL A 6 4.706 3.620 -0.580 1.00 35.13 C ATOM 72 CG2 VAL A 6 3.925 2.162 1.301 1.00 41.32 C ATOM 0 H VAL A 6 4.555 -0.296 -0.028 1.00 60.21 H new ATOM 0 HA VAL A 6 6.374 1.725 -1.049 1.00 60.25 H new ATOM 0 HB VAL A 6 5.842 3.079 1.138 1.00 71.33 H new ATOM 0 HG11 VAL A 6 4.231 4.473 -0.094 1.00 35.13 H new ATOM 0 HG12 VAL A 6 5.586 3.958 -1.127 1.00 35.13 H new ATOM 0 HG13 VAL A 6 4.002 3.159 -1.273 1.00 35.13 H new ATOM 0 HG21 VAL A 6 3.460 3.034 1.761 1.00 41.32 H new ATOM 0 HG22 VAL A 6 3.201 1.662 0.657 1.00 41.32 H new ATOM 0 HG23 VAL A 6 4.255 1.474 2.079 1.00 41.32 H new ATOM 82 N PRO A 7 7.916 1.324 1.007 1.00 52.01 N ATOM 83 CA PRO A 7 8.921 0.813 1.943 1.00 41.33 C ATOM 84 C PRO A 7 8.497 0.980 3.399 1.00 34.53 C ATOM 85 O PRO A 7 7.846 1.956 3.772 1.00 33.11 O ATOM 86 CB PRO A 7 10.153 1.669 1.644 1.00 2.54 C ATOM 87 CG PRO A 7 9.608 2.934 1.076 1.00 21.42 C ATOM 88 CD PRO A 7 8.367 2.546 0.319 1.00 13.44 C ATOM 0 HA PRO A 7 9.087 -0.257 1.817 1.00 41.33 H new ATOM 0 HB2 PRO A 7 10.732 1.858 2.548 1.00 2.54 H new ATOM 0 HB3 PRO A 7 10.818 1.172 0.938 1.00 2.54 H new ATOM 0 HG2 PRO A 7 9.376 3.649 1.866 1.00 21.42 H new ATOM 0 HG3 PRO A 7 10.334 3.411 0.418 1.00 21.42 H new ATOM 0 HD2 PRO A 7 7.611 3.331 0.357 1.00 13.44 H new ATOM 0 HD3 PRO A 7 8.580 2.359 -0.734 1.00 13.44 H new ATOM 93 N PRO A 8 8.871 0.007 4.242 1.00 70.02 N ATOM 94 CA PRO A 8 9.645 -1.161 3.808 1.00 15.21 C ATOM 95 C PRO A 8 8.828 -2.102 2.929 1.00 55.44 C ATOM 96 O PRO A 8 7.614 -1.952 2.802 1.00 42.03 O ATOM 97 CB PRO A 8 10.018 -1.848 5.125 1.00 32.51 C ATOM 98 CG PRO A 8 8.960 -1.425 6.085 1.00 21.31 C ATOM 99 CD PRO A 8 8.569 -0.029 5.682 1.00 64.23 C ATOM 0 HA PRO A 8 10.505 -0.879 3.200 1.00 15.21 H new ATOM 0 HB2 PRO A 8 10.041 -2.932 5.013 1.00 32.51 H new ATOM 0 HB3 PRO A 8 11.007 -1.541 5.465 1.00 32.51 H new ATOM 0 HG2 PRO A 8 8.103 -2.098 6.043 1.00 21.31 H new ATOM 0 HG3 PRO A 8 9.332 -1.446 7.109 1.00 21.31 H new ATOM 0 HD2 PRO A 8 7.514 0.165 5.876 1.00 64.23 H new ATOM 0 HD3 PRO A 8 9.137 0.722 6.231 1.00 64.23 H new ATOM 104 N MET A 9 9.506 -3.072 2.322 1.00 21.00 N ATOM 105 CA MET A 9 8.842 -4.039 1.454 1.00 53.33 C ATOM 106 C MET A 9 7.515 -4.487 2.056 1.00 72.34 C ATOM 107 O MET A 9 6.536 -4.693 1.337 1.00 12.41 O ATOM 108 CB MET A 9 9.746 -5.251 1.221 1.00 33.02 C ATOM 109 CG MET A 9 10.216 -5.914 2.506 1.00 3.41 C ATOM 110 SD MET A 9 11.577 -7.066 2.236 1.00 60.14 S ATOM 111 CE MET A 9 12.266 -7.169 3.885 1.00 1.03 C ATOM 0 H MET A 9 10.512 -3.209 2.415 1.00 21.00 H new ATOM 0 HA MET A 9 8.642 -3.556 0.498 1.00 53.33 H new ATOM 0 HB2 MET A 9 9.209 -5.984 0.619 1.00 33.02 H new ATOM 0 HB3 MET A 9 10.616 -4.939 0.643 1.00 33.02 H new ATOM 0 HG2 MET A 9 10.530 -5.146 3.213 1.00 3.41 H new ATOM 0 HG3 MET A 9 9.381 -6.445 2.963 1.00 3.41 H new ATOM 0 HE1 MET A 9 13.119 -7.847 3.881 1.00 1.03 H new ATOM 0 HE2 MET A 9 12.590 -6.179 4.206 1.00 1.03 H new ATOM 0 HE3 MET A 9 11.508 -7.544 4.573 1.00 1.03 H new ATOM 119 N ALA A 10 7.489 -4.638 3.375 1.00 14.44 N ATOM 120 CA ALA A 10 6.280 -5.060 4.072 1.00 64.31 C ATOM 121 C ALA A 10 5.433 -3.859 4.481 1.00 15.10 C ATOM 122 O ALA A 10 5.312 -3.546 5.666 1.00 41.11 O ATOM 123 CB ALA A 10 6.640 -5.894 5.292 1.00 22.45 C ATOM 0 H ALA A 10 8.291 -4.475 3.983 1.00 14.44 H new ATOM 0 HA ALA A 10 5.690 -5.670 3.388 1.00 64.31 H new ATOM 0 HB1 ALA A 10 5.728 -6.203 5.804 1.00 22.45 H new ATOM 0 HB2 ALA A 10 7.197 -6.777 4.978 1.00 22.45 H new ATOM 0 HB3 ALA A 10 7.253 -5.301 5.970 1.00 22.45 H new ATOM 129 N THR A 11 4.851 -3.187 3.492 1.00 65.33 N ATOM 130 CA THR A 11 4.017 -2.020 3.748 1.00 25.31 C ATOM 131 C THR A 11 3.181 -1.661 2.525 1.00 43.20 C ATOM 132 O THR A 11 3.644 -0.953 1.633 1.00 74.42 O ATOM 133 CB THR A 11 4.867 -0.800 4.151 1.00 54.25 C ATOM 134 OG1 THR A 11 6.089 -1.233 4.760 1.00 22.12 O ATOM 135 CG2 THR A 11 4.105 0.098 5.113 1.00 62.30 C ATOM 0 H THR A 11 4.942 -3.432 2.506 1.00 65.33 H new ATOM 0 HA THR A 11 3.354 -2.281 4.573 1.00 25.31 H new ATOM 0 HB THR A 11 5.093 -0.230 3.250 1.00 54.25 H new ATOM 0 HG1 THR A 11 6.759 -1.401 4.065 1.00 22.12 H new ATOM 0 HG21 THR A 11 4.726 0.952 5.383 1.00 62.30 H new ATOM 0 HG22 THR A 11 3.191 0.450 4.635 1.00 62.30 H new ATOM 0 HG23 THR A 11 3.851 -0.464 6.012 1.00 62.30 H new ATOM 143 N GLU A 12 1.948 -2.157 2.492 1.00 62.14 N ATOM 144 CA GLU A 12 1.047 -1.887 1.377 1.00 64.01 C ATOM 145 C GLU A 12 -0.310 -1.401 1.878 1.00 44.01 C ATOM 146 O GLU A 12 -0.974 -2.083 2.657 1.00 31.45 O ATOM 147 CB GLU A 12 0.867 -3.145 0.523 1.00 3.22 C ATOM 148 CG GLU A 12 1.853 -3.244 -0.630 1.00 73.32 C ATOM 149 CD GLU A 12 1.861 -4.616 -1.275 1.00 22.13 C ATOM 150 OE1 GLU A 12 1.612 -5.609 -0.558 1.00 25.01 O ATOM 151 OE2 GLU A 12 2.115 -4.698 -2.493 1.00 41.24 O ATOM 0 H GLU A 12 1.551 -2.747 3.223 1.00 62.14 H new ATOM 0 HA GLU A 12 1.491 -1.101 0.766 1.00 64.01 H new ATOM 0 HB2 GLU A 12 0.975 -4.024 1.159 1.00 3.22 H new ATOM 0 HB3 GLU A 12 -0.148 -3.162 0.125 1.00 3.22 H new ATOM 0 HG2 GLU A 12 1.604 -2.495 -1.382 1.00 73.32 H new ATOM 0 HG3 GLU A 12 2.854 -3.011 -0.268 1.00 73.32 H new ATOM 156 N ILE A 13 -0.712 -0.219 1.425 1.00 13.41 N ATOM 157 CA ILE A 13 -1.989 0.358 1.827 1.00 51.02 C ATOM 158 C ILE A 13 -3.085 0.017 0.823 1.00 31.32 C ATOM 159 O ILE A 13 -3.068 0.486 -0.315 1.00 63.12 O ATOM 160 CB ILE A 13 -1.894 1.889 1.967 1.00 3.21 C ATOM 161 CG1 ILE A 13 -0.768 2.267 2.931 1.00 61.35 C ATOM 162 CG2 ILE A 13 -3.221 2.459 2.446 1.00 71.14 C ATOM 163 CD1 ILE A 13 -0.460 3.746 2.951 1.00 54.45 C ATOM 0 H ILE A 13 -0.172 0.358 0.780 1.00 13.41 H new ATOM 0 HA ILE A 13 -2.241 -0.073 2.796 1.00 51.02 H new ATOM 0 HB ILE A 13 -1.668 2.315 0.990 1.00 3.21 H new ATOM 0 HG12 ILE A 13 -1.040 1.947 3.937 1.00 61.35 H new ATOM 0 HG13 ILE A 13 0.134 1.720 2.655 1.00 61.35 H new ATOM 0 HG21 ILE A 13 -3.139 3.542 2.540 1.00 71.14 H new ATOM 0 HG22 ILE A 13 -4.003 2.216 1.726 1.00 71.14 H new ATOM 0 HG23 ILE A 13 -3.473 2.028 3.415 1.00 71.14 H new ATOM 0 HD11 ILE A 13 0.348 3.940 3.656 1.00 54.45 H new ATOM 0 HD12 ILE A 13 -0.157 4.068 1.955 1.00 54.45 H new ATOM 0 HD13 ILE A 13 -1.349 4.299 3.256 1.00 54.45 H new ATOM 174 N CYS A 14 -4.040 -0.800 1.254 1.00 2.34 N ATOM 175 CA CYS A 14 -5.148 -1.204 0.396 1.00 11.32 C ATOM 176 C CYS A 14 -6.434 -0.487 0.796 1.00 52.24 C ATOM 177 O CYS A 14 -6.951 -0.681 1.895 1.00 34.43 O ATOM 178 CB CYS A 14 -5.351 -2.717 0.469 1.00 1.13 C ATOM 179 SG CYS A 14 -4.355 -3.660 -0.729 1.00 64.42 S ATOM 0 H CYS A 14 -4.069 -1.196 2.194 1.00 2.34 H new ATOM 0 HA CYS A 14 -4.902 -0.927 -0.629 1.00 11.32 H new ATOM 0 HB2 CYS A 14 -5.107 -3.057 1.475 1.00 1.13 H new ATOM 0 HB3 CYS A 14 -6.405 -2.940 0.304 1.00 1.13 H new ATOM 183 N PHE A 15 -6.946 0.345 -0.107 1.00 64.35 N ATOM 184 CA PHE A 15 -8.171 1.092 0.150 1.00 70.51 C ATOM 185 C PHE A 15 -9.398 0.202 -0.028 1.00 12.05 C ATOM 186 O PHE A 15 -9.280 -0.984 -0.339 1.00 4.51 O ATOM 187 CB PHE A 15 -8.264 2.298 -0.786 1.00 75.33 C ATOM 188 CG PHE A 15 -7.659 3.549 -0.214 1.00 40.21 C ATOM 189 CD1 PHE A 15 -6.283 3.711 -0.171 1.00 70.15 C ATOM 190 CD2 PHE A 15 -8.466 4.561 0.281 1.00 45.54 C ATOM 191 CE1 PHE A 15 -5.724 4.860 0.355 1.00 63.44 C ATOM 192 CE2 PHE A 15 -7.910 5.713 0.807 1.00 21.05 C ATOM 193 CZ PHE A 15 -6.537 5.862 0.844 1.00 32.54 C ATOM 0 H PHE A 15 -6.531 0.518 -1.022 1.00 64.35 H new ATOM 0 HA PHE A 15 -8.143 1.442 1.182 1.00 70.51 H new ATOM 0 HB2 PHE A 15 -7.764 2.059 -1.725 1.00 75.33 H new ATOM 0 HB3 PHE A 15 -9.312 2.485 -1.021 1.00 75.33 H new ATOM 0 HD1 PHE A 15 -5.641 2.931 -0.553 1.00 70.15 H new ATOM 0 HD2 PHE A 15 -9.540 4.449 0.256 1.00 45.54 H new ATOM 0 HE1 PHE A 15 -4.650 4.974 0.383 1.00 63.44 H new ATOM 0 HE2 PHE A 15 -8.549 6.496 1.189 1.00 21.05 H new ATOM 0 HZ PHE A 15 -6.101 6.761 1.255 1.00 32.54 H new ATOM 202 N SER A 16 -10.577 0.782 0.174 1.00 45.42 N ATOM 203 CA SER A 16 -11.827 0.042 0.040 1.00 44.44 C ATOM 204 C SER A 16 -12.287 0.010 -1.413 1.00 73.33 C ATOM 205 O SER A 16 -13.039 -0.877 -1.818 1.00 53.45 O ATOM 206 CB SER A 16 -12.911 0.668 0.918 1.00 33.04 C ATOM 207 OG SER A 16 -14.107 -0.090 0.872 1.00 74.44 O ATOM 0 H SER A 16 -10.693 1.762 0.431 1.00 45.42 H new ATOM 0 HA SER A 16 -11.651 -0.982 0.368 1.00 44.44 H new ATOM 0 HB2 SER A 16 -12.557 0.732 1.947 1.00 33.04 H new ATOM 0 HB3 SER A 16 -13.110 1.687 0.585 1.00 33.04 H new ATOM 0 HG SER A 16 -14.783 0.331 1.443 1.00 74.44 H new ATOM 212 N ASP A 17 -11.832 0.985 -2.193 1.00 31.32 N ATOM 213 CA ASP A 17 -12.196 1.069 -3.602 1.00 73.03 C ATOM 214 C ASP A 17 -11.166 0.356 -4.473 1.00 14.33 C ATOM 215 O ASP A 17 -10.903 0.768 -5.604 1.00 32.55 O ATOM 216 CB ASP A 17 -12.320 2.533 -4.032 1.00 24.31 C ATOM 217 CG ASP A 17 -10.973 3.220 -4.138 1.00 14.24 C ATOM 218 OD1 ASP A 17 -10.067 2.873 -3.353 1.00 52.31 O ATOM 219 OD2 ASP A 17 -10.826 4.107 -5.005 1.00 61.31 O ATOM 0 H ASP A 17 -11.211 1.728 -1.873 1.00 31.32 H new ATOM 0 HA ASP A 17 -13.159 0.576 -3.733 1.00 73.03 H new ATOM 0 HB2 ASP A 17 -12.828 2.584 -4.995 1.00 24.31 H new ATOM 0 HB3 ASP A 17 -12.942 3.068 -3.315 1.00 24.31 H new