USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 122 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 NoAdj-H: A 28 LYS HZ1 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD NoAdj-H: A 28 LYS HZ2 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.0674 (180deg=-0.0674) USER MOD Single : A 29 ASN : amide:sc= -0.143 K(o=-0.14,f=-1.3) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.0098) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N ALA A 24 2.045 5.356 -0.819 1.00 0.00 N ATOM 8 CA ALA A 24 2.824 4.366 0.002 1.00 0.00 C ATOM 9 C ALA A 24 4.108 3.895 -0.672 1.00 0.00 C ATOM 10 O ALA A 24 5.160 3.893 -0.066 1.00 0.00 O ATOM 11 CB ALA A 24 1.926 3.150 0.296 1.00 0.00 C ATOM 0 HA ALA A 24 3.122 4.873 0.920 1.00 0.00 H new ATOM 0 HB1 ALA A 24 2.480 2.424 0.891 1.00 0.00 H new ATOM 0 HB2 ALA A 24 1.044 3.474 0.848 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.618 2.690 -0.643 1.00 0.00 H new ATOM 17 N ARG A 25 3.945 3.505 -1.910 1.00 0.00 N ATOM 18 CA ARG A 25 5.076 3.008 -2.764 1.00 0.00 C ATOM 19 C ARG A 25 6.411 3.705 -2.447 1.00 0.00 C ATOM 20 O ARG A 25 7.462 3.100 -2.498 1.00 0.00 O ATOM 21 CB ARG A 25 4.727 3.217 -4.265 1.00 0.00 C ATOM 22 CG ARG A 25 4.602 4.714 -4.655 1.00 0.00 C ATOM 23 CD ARG A 25 4.415 4.797 -6.177 1.00 0.00 C ATOM 24 NE ARG A 25 4.529 6.241 -6.585 1.00 0.00 N ATOM 25 CZ ARG A 25 5.561 6.734 -7.230 1.00 0.00 C ATOM 26 NH1 ARG A 25 6.579 5.974 -7.526 1.00 0.00 N ATOM 27 NH2 ARG A 25 5.534 7.997 -7.554 1.00 0.00 N ATOM 0 H ARG A 25 3.042 3.510 -2.384 1.00 0.00 H new ATOM 0 HA ARG A 25 5.203 1.948 -2.544 1.00 0.00 H new ATOM 0 HB2 ARG A 25 5.496 2.750 -4.880 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.789 2.709 -4.488 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.756 5.171 -4.142 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.494 5.262 -4.351 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.169 4.197 -6.686 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.443 4.396 -6.463 1.00 0.00 H new ATOM 0 HE ARG A 25 3.763 6.871 -6.348 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.577 4.990 -7.256 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.377 6.363 -8.027 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.727 8.570 -7.306 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.319 8.412 -8.055 1.00 0.00 H new ATOM 41 N HIS A 26 6.318 4.971 -2.141 1.00 0.00 N ATOM 42 CA HIS A 26 7.515 5.806 -1.799 1.00 0.00 C ATOM 43 C HIS A 26 8.461 5.171 -0.773 1.00 0.00 C ATOM 44 O HIS A 26 9.641 5.456 -0.716 1.00 0.00 O ATOM 45 CB HIS A 26 6.951 7.167 -1.313 1.00 0.00 C ATOM 46 CG HIS A 26 8.050 8.153 -0.909 1.00 0.00 C ATOM 47 ND1 HIS A 26 9.015 8.505 -1.707 1.00 0.00 N ATOM 48 CD2 HIS A 26 8.175 8.794 0.300 1.00 0.00 C ATOM 49 CE1 HIS A 26 9.681 9.340 -0.955 1.00 0.00 C ATOM 50 NE2 HIS A 26 9.234 9.558 0.256 1.00 0.00 N ATOM 0 H HIS A 26 5.435 5.480 -2.112 1.00 0.00 H new ATOM 0 HA HIS A 26 8.150 5.915 -2.678 1.00 0.00 H new ATOM 0 HB2 HIS A 26 6.346 7.608 -2.105 1.00 0.00 H new ATOM 0 HB3 HIS A 26 6.290 6.999 -0.463 1.00 0.00 H new ATOM 0 HD2 HIS A 26 7.510 8.685 1.144 1.00 0.00 H new ATOM 0 HE1 HIS A 26 10.570 9.834 -1.320 1.00 0.00 H new ATOM 0 HE2 HIS A 26 9.615 10.168 0.980 1.00 0.00 H new ATOM 58 N TYR A 27 7.906 4.300 0.008 1.00 0.00 N ATOM 59 CA TYR A 27 8.686 3.591 1.067 1.00 0.00 C ATOM 60 C TYR A 27 9.215 2.227 0.620 1.00 0.00 C ATOM 61 O TYR A 27 9.748 1.468 1.409 1.00 0.00 O ATOM 62 CB TYR A 27 7.784 3.405 2.304 1.00 0.00 C ATOM 63 CG TYR A 27 7.579 4.670 3.178 1.00 0.00 C ATOM 64 CD1 TYR A 27 8.070 5.928 2.858 1.00 0.00 C ATOM 65 CD2 TYR A 27 6.868 4.528 4.357 1.00 0.00 C ATOM 66 CE1 TYR A 27 7.849 7.003 3.705 1.00 0.00 C ATOM 67 CE2 TYR A 27 6.650 5.601 5.198 1.00 0.00 C ATOM 68 CZ TYR A 27 7.139 6.848 4.879 1.00 0.00 C ATOM 69 OH TYR A 27 6.934 7.930 5.712 1.00 0.00 O ATOM 0 H TYR A 27 6.921 4.038 -0.038 1.00 0.00 H new ATOM 0 HA TYR A 27 9.557 4.206 1.294 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.808 3.053 1.970 1.00 0.00 H new ATOM 0 HB3 TYR A 27 8.210 2.619 2.928 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.627 6.070 1.944 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.476 3.558 4.625 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.238 7.976 3.443 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.092 5.461 6.112 1.00 0.00 H new ATOM 0 HH TYR A 27 6.415 7.647 6.494 1.00 0.00 H new ATOM 79 N LYS A 28 9.067 1.961 -0.642 1.00 0.00 N ATOM 80 CA LYS A 28 9.548 0.657 -1.206 1.00 0.00 C ATOM 81 C LYS A 28 11.064 0.623 -1.077 1.00 0.00 C ATOM 82 O LYS A 28 11.626 -0.332 -0.573 1.00 0.00 O ATOM 83 CB LYS A 28 9.131 0.528 -2.701 1.00 0.00 C ATOM 84 CG LYS A 28 9.752 -0.783 -3.297 1.00 0.00 C ATOM 85 CD LYS A 28 11.063 -0.455 -4.055 1.00 0.00 C ATOM 86 CE LYS A 28 11.877 -1.746 -4.276 1.00 0.00 C ATOM 87 NZ LYS A 28 12.415 -2.126 -2.933 1.00 0.00 N ATOM 0 H LYS A 28 8.632 2.588 -1.318 1.00 0.00 H new ATOM 0 HA LYS A 28 9.103 -0.176 -0.662 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.045 0.502 -2.787 1.00 0.00 H new ATOM 0 HB3 LYS A 28 9.475 1.396 -3.263 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.954 -1.495 -2.497 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.041 -1.257 -3.973 1.00 0.00 H new ATOM 0 HD2 LYS A 28 10.833 0.009 -5.014 1.00 0.00 H new ATOM 0 HD3 LYS A 28 11.652 0.264 -3.486 1.00 0.00 H new ATOM 0 HE2 LYS A 28 11.250 -2.538 -4.684 1.00 0.00 H new ATOM 0 HE3 LYS A 28 12.685 -1.581 -4.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 12.977 -2.997 -3.018 1.00 0.00 H new ATOM 99 N ASN A 29 11.676 1.684 -1.543 1.00 0.00 N ATOM 100 CA ASN A 29 13.173 1.781 -1.481 1.00 0.00 C ATOM 101 C ASN A 29 13.679 1.441 -0.068 1.00 0.00 C ATOM 102 O ASN A 29 14.467 0.536 0.121 1.00 0.00 O ATOM 103 CB ASN A 29 13.600 3.219 -1.872 1.00 0.00 C ATOM 104 CG ASN A 29 15.126 3.283 -2.039 1.00 0.00 C ATOM 105 OD1 ASN A 29 15.893 3.093 -1.115 1.00 0.00 O ATOM 106 ND2 ASN A 29 15.619 3.551 -3.212 1.00 0.00 N ATOM 0 H ASN A 29 11.208 2.487 -1.963 1.00 0.00 H new ATOM 0 HA ASN A 29 13.611 1.065 -2.177 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.111 3.513 -2.801 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.279 3.924 -1.105 1.00 0.00 H new ATOM 0 HD21 ASN A 29 16.630 3.598 -3.342 1.00 0.00 H new ATOM 0 HD22 ASN A 29 14.995 3.714 -4.002 1.00 0.00 H new ATOM 113 N LEU A 30 13.185 2.205 0.873 1.00 0.00 N ATOM 114 CA LEU A 30 13.538 2.054 2.324 1.00 0.00 C ATOM 115 C LEU A 30 13.741 0.610 2.811 1.00 0.00 C ATOM 116 O LEU A 30 14.800 0.256 3.295 1.00 0.00 O ATOM 117 CB LEU A 30 12.430 2.715 3.191 1.00 0.00 C ATOM 118 CG LEU A 30 12.212 4.220 2.844 1.00 0.00 C ATOM 119 CD1 LEU A 30 11.249 4.822 3.891 1.00 0.00 C ATOM 120 CD2 LEU A 30 13.541 5.012 2.879 1.00 0.00 C ATOM 0 H LEU A 30 12.524 2.959 0.689 1.00 0.00 H new ATOM 0 HA LEU A 30 14.505 2.544 2.433 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.494 2.175 3.051 1.00 0.00 H new ATOM 0 HB3 LEU A 30 12.696 2.624 4.244 1.00 0.00 H new ATOM 0 HG LEU A 30 11.802 4.289 1.836 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.082 5.876 3.668 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.299 4.289 3.860 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.686 4.726 4.885 1.00 0.00 H new ATOM 0 HD21 LEU A 30 13.349 6.056 2.632 1.00 0.00 H new ATOM 0 HD22 LEU A 30 13.976 4.949 3.877 1.00 0.00 H new ATOM 0 HD23 LEU A 30 14.236 4.589 2.153 1.00 0.00 H new ATOM 132 N ILE A 31 12.724 -0.200 2.674 1.00 0.00 N ATOM 133 CA ILE A 31 12.828 -1.630 3.126 1.00 0.00 C ATOM 134 C ILE A 31 13.979 -2.366 2.443 1.00 0.00 C ATOM 135 O ILE A 31 14.410 -3.418 2.875 1.00 0.00 O ATOM 136 CB ILE A 31 11.461 -2.331 2.838 1.00 0.00 C ATOM 137 CG1 ILE A 31 10.363 -1.579 3.662 1.00 0.00 C ATOM 138 CG2 ILE A 31 11.507 -3.830 3.265 1.00 0.00 C ATOM 139 CD1 ILE A 31 9.002 -2.296 3.572 1.00 0.00 C ATOM 0 H ILE A 31 11.825 0.061 2.270 1.00 0.00 H new ATOM 0 HA ILE A 31 13.046 -1.654 4.194 1.00 0.00 H new ATOM 0 HB ILE A 31 11.241 -2.296 1.771 1.00 0.00 H new ATOM 0 HG12 ILE A 31 10.672 -1.511 4.705 1.00 0.00 H new ATOM 0 HG13 ILE A 31 10.263 -0.559 3.292 1.00 0.00 H new ATOM 0 HG21 ILE A 31 10.545 -4.298 3.055 1.00 0.00 H new ATOM 0 HG22 ILE A 31 12.290 -4.344 2.707 1.00 0.00 H new ATOM 0 HG23 ILE A 31 11.719 -3.898 4.332 1.00 0.00 H new ATOM 0 HD11 ILE A 31 8.262 -1.747 4.155 1.00 0.00 H new ATOM 0 HD12 ILE A 31 8.682 -2.341 2.531 1.00 0.00 H new ATOM 0 HD13 ILE A 31 9.097 -3.308 3.966 1.00 0.00 H new ATOM 151 N GLU A 32 14.469 -1.795 1.386 1.00 0.00 N ATOM 152 CA GLU A 32 15.598 -2.428 0.636 1.00 0.00 C ATOM 153 C GLU A 32 16.883 -1.695 1.028 1.00 0.00 C ATOM 154 O GLU A 32 17.866 -1.767 0.317 1.00 0.00 O ATOM 155 CB GLU A 32 15.370 -2.273 -0.872 1.00 0.00 C ATOM 156 CG GLU A 32 13.965 -2.753 -1.255 1.00 0.00 C ATOM 157 CD GLU A 32 13.675 -2.403 -2.711 1.00 0.00 C ATOM 158 OE1 GLU A 32 14.550 -2.415 -3.557 1.00 0.00 O ATOM 0 H GLU A 32 14.139 -0.910 1.001 1.00 0.00 H new ATOM 0 HA GLU A 32 15.665 -3.489 0.875 1.00 0.00 H new ATOM 0 HB2 GLU A 32 15.495 -1.229 -1.159 1.00 0.00 H new ATOM 0 HB3 GLU A 32 16.118 -2.846 -1.420 1.00 0.00 H new ATOM 0 HG2 GLU A 32 13.887 -3.830 -1.109 1.00 0.00 H new ATOM 0 HG3 GLU A 32 13.223 -2.288 -0.606 1.00 0.00 H new ATOM 165 N ARG A 33 16.847 -1.018 2.146 1.00 0.00 N ATOM 166 CA ARG A 33 18.067 -0.279 2.586 1.00 0.00 C ATOM 167 C ARG A 33 18.801 -1.087 3.640 1.00 0.00 C ATOM 168 O ARG A 33 20.014 -1.129 3.651 1.00 0.00 O ATOM 169 CB ARG A 33 17.660 1.104 3.156 1.00 0.00 C ATOM 170 CG ARG A 33 18.892 2.056 3.174 1.00 0.00 C ATOM 171 CD ARG A 33 19.391 2.248 1.717 1.00 0.00 C ATOM 172 NE ARG A 33 20.473 3.282 1.703 1.00 0.00 N ATOM 173 CZ ARG A 33 20.406 4.379 0.995 1.00 0.00 C ATOM 174 NH1 ARG A 33 19.355 4.632 0.258 1.00 0.00 N ATOM 175 NH2 ARG A 33 21.420 5.194 1.058 1.00 0.00 N ATOM 0 H ARG A 33 16.039 -0.945 2.765 1.00 0.00 H new ATOM 0 HA ARG A 33 18.729 -0.129 1.733 1.00 0.00 H new ATOM 0 HB2 ARG A 33 16.864 1.537 2.549 1.00 0.00 H new ATOM 0 HB3 ARG A 33 17.264 0.989 4.165 1.00 0.00 H new ATOM 0 HG2 ARG A 33 18.621 3.017 3.611 1.00 0.00 H new ATOM 0 HG3 ARG A 33 19.685 1.637 3.793 1.00 0.00 H new ATOM 0 HD2 ARG A 33 19.767 1.305 1.321 1.00 0.00 H new ATOM 0 HD3 ARG A 33 18.567 2.558 1.075 1.00 0.00 H new ATOM 0 HE ARG A 33 21.303 3.123 2.274 1.00 0.00 H new ATOM 0 HH11 ARG A 33 18.579 3.971 0.232 1.00 0.00 H new ATOM 0 HH12 ARG A 33 19.312 5.491 -0.291 1.00 0.00 H new ATOM 0 HH21 ARG A 33 22.223 4.964 1.643 1.00 0.00 H new ATOM 0 HH22 ARG A 33 21.411 6.062 0.522 1.00 0.00 H new ATOM 189 N GLN A 34 18.049 -1.697 4.511 1.00 0.00 N ATOM 190 CA GLN A 34 18.654 -2.536 5.596 1.00 0.00 C ATOM 191 C GLN A 34 19.756 -3.415 4.963 1.00 0.00 C ATOM 192 O GLN A 34 20.860 -3.550 5.450 1.00 0.00 O ATOM 193 CB GLN A 34 17.515 -3.389 6.212 1.00 0.00 C ATOM 194 CG GLN A 34 18.042 -4.293 7.353 1.00 0.00 C ATOM 195 CD GLN A 34 16.841 -4.925 8.064 1.00 0.00 C ATOM 196 OE1 GLN A 34 16.028 -4.246 8.654 1.00 0.00 O ATOM 197 NE2 GLN A 34 16.668 -6.212 8.044 1.00 0.00 N ATOM 0 H GLN A 34 17.030 -1.653 4.522 1.00 0.00 H new ATOM 0 HA GLN A 34 19.109 -1.937 6.385 1.00 0.00 H new ATOM 0 HB2 GLN A 34 16.734 -2.733 6.596 1.00 0.00 H new ATOM 0 HB3 GLN A 34 17.060 -4.006 5.437 1.00 0.00 H new ATOM 0 HG2 GLN A 34 18.696 -5.067 6.952 1.00 0.00 H new ATOM 0 HG3 GLN A 34 18.635 -3.709 8.057 1.00 0.00 H new ATOM 0 HE21 GLN A 34 17.336 -6.809 7.556 1.00 0.00 H new ATOM 0 HE22 GLN A 34 15.865 -6.626 8.517 1.00 0.00 H new ATOM 206 N ARG A 35 19.378 -3.988 3.853 1.00 0.00 N ATOM 207 CA ARG A 35 20.267 -4.884 3.062 1.00 0.00 C ATOM 208 C ARG A 35 21.072 -4.085 2.000 1.00 0.00 C ATOM 209 O ARG A 35 21.328 -4.594 0.925 1.00 0.00 O ATOM 210 CB ARG A 35 19.353 -5.933 2.396 1.00 0.00 C ATOM 211 CG ARG A 35 20.118 -7.224 2.053 1.00 0.00 C ATOM 212 CD ARG A 35 19.212 -8.086 1.153 1.00 0.00 C ATOM 213 NE ARG A 35 19.590 -9.527 1.343 1.00 0.00 N ATOM 214 CZ ARG A 35 20.332 -10.215 0.512 1.00 0.00 C ATOM 215 NH1 ARG A 35 20.837 -9.648 -0.545 1.00 0.00 N ATOM 216 NH2 ARG A 35 20.558 -11.470 0.781 1.00 0.00 N ATOM 0 H ARG A 35 18.450 -3.865 3.447 1.00 0.00 H new ATOM 0 HA ARG A 35 21.005 -5.363 3.705 1.00 0.00 H new ATOM 0 HB2 ARG A 35 18.524 -6.168 3.063 1.00 0.00 H new ATOM 0 HB3 ARG A 35 18.921 -5.514 1.487 1.00 0.00 H new ATOM 0 HG2 ARG A 35 21.052 -6.990 1.542 1.00 0.00 H new ATOM 0 HG3 ARG A 35 20.379 -7.766 2.962 1.00 0.00 H new ATOM 0 HD2 ARG A 35 18.164 -7.931 1.410 1.00 0.00 H new ATOM 0 HD3 ARG A 35 19.330 -7.797 0.109 1.00 0.00 H new ATOM 0 HE ARG A 35 19.245 -10.002 2.177 1.00 0.00 H new ATOM 0 HH11 ARG A 35 20.656 -8.662 -0.730 1.00 0.00 H new ATOM 0 HH12 ARG A 35 21.414 -10.190 -1.188 1.00 0.00 H new ATOM 0 HH21 ARG A 35 20.160 -11.891 1.621 1.00 0.00 H new ATOM 0 HH22 ARG A 35 21.132 -12.031 0.152 1.00 0.00 H new ATOM 230 N TYR A 36 21.449 -2.875 2.317 1.00 0.00 N ATOM 231 CA TYR A 36 22.228 -2.007 1.382 1.00 0.00 C ATOM 232 C TYR A 36 23.496 -1.568 2.129 1.00 0.00 C ATOM 233 O TYR A 36 23.599 -0.484 2.663 1.00 0.00 O ATOM 234 CB TYR A 36 21.347 -0.795 0.984 1.00 0.00 C ATOM 235 CG TYR A 36 21.976 0.030 -0.170 1.00 0.00 C ATOM 236 CD1 TYR A 36 23.072 0.853 0.031 1.00 0.00 C ATOM 237 CD2 TYR A 36 21.448 -0.047 -1.447 1.00 0.00 C ATOM 238 CE1 TYR A 36 23.623 1.573 -1.011 1.00 0.00 C ATOM 239 CE2 TYR A 36 22.000 0.675 -2.489 1.00 0.00 C ATOM 240 CZ TYR A 36 23.092 1.491 -2.278 1.00 0.00 C ATOM 241 OH TYR A 36 23.648 2.211 -3.316 1.00 0.00 O ATOM 0 H TYR A 36 21.243 -2.438 3.215 1.00 0.00 H new ATOM 0 HA TYR A 36 22.510 -2.528 0.467 1.00 0.00 H new ATOM 0 HB2 TYR A 36 20.361 -1.148 0.681 1.00 0.00 H new ATOM 0 HB3 TYR A 36 21.203 -0.152 1.852 1.00 0.00 H new ATOM 0 HD1 TYR A 36 23.503 0.933 1.018 1.00 0.00 H new ATOM 0 HD2 TYR A 36 20.593 -0.680 -1.632 1.00 0.00 H new ATOM 0 HE1 TYR A 36 24.479 2.206 -0.830 1.00 0.00 H new ATOM 0 HE2 TYR A 36 21.572 0.599 -3.478 1.00 0.00 H new ATOM 0 HH TYR A 36 23.149 2.034 -4.141 1.00 0.00 H new