USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 122 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 NoAdj-H: A 28 LYS HZ1 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD NoAdj-H: A 28 LYS HZ3 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD Single : A 26 HIS : no HD1:sc= -0.0956 X(o=-0.096,f=0.0073) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.257 (180deg=-0.257) USER MOD Single : A 29 ASN : amide:sc= -1.04 K(o=-1,f=-4.1!) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 24 3.849 9.153 -4.632 1.00 0.00 C HETATM 2 O ACE A 24 2.729 9.045 -5.084 1.00 0.00 O HETATM 3 CH3 ACE A 24 4.069 9.824 -3.280 1.00 0.00 C HETATM 0 H1 ACE A 24 4.540 9.118 -2.596 1.00 0.00 H new HETATM 0 H2 ACE A 24 4.715 10.693 -3.406 1.00 0.00 H new HETATM 0 H3 ACE A 24 3.110 10.141 -2.871 1.00 0.00 H new ATOM 7 N ARG A 25 4.907 8.710 -5.260 1.00 0.00 N ATOM 8 CA ARG A 25 4.757 8.040 -6.597 1.00 0.00 C ATOM 9 C ARG A 25 5.026 6.552 -6.388 1.00 0.00 C ATOM 10 O ARG A 25 4.164 5.722 -6.591 1.00 0.00 O ATOM 11 CB ARG A 25 5.775 8.685 -7.581 1.00 0.00 C ATOM 12 CG ARG A 25 5.543 8.141 -9.011 1.00 0.00 C ATOM 13 CD ARG A 25 6.529 8.814 -9.989 1.00 0.00 C ATOM 14 NE ARG A 25 6.200 8.326 -11.372 1.00 0.00 N ATOM 15 CZ ARG A 25 5.680 9.081 -12.311 1.00 0.00 C ATOM 16 NH1 ARG A 25 5.395 10.331 -12.071 1.00 0.00 N ATOM 17 NH2 ARG A 25 5.454 8.545 -13.478 1.00 0.00 N ATOM 0 H ARG A 25 5.863 8.780 -4.913 1.00 0.00 H new ATOM 0 HA ARG A 25 3.760 8.163 -7.019 1.00 0.00 H new ATOM 0 HB2 ARG A 25 5.665 9.769 -7.573 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.793 8.466 -7.260 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.681 7.060 -9.026 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.517 8.335 -9.323 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.442 9.899 -9.935 1.00 0.00 H new ATOM 0 HD3 ARG A 25 7.557 8.564 -9.729 1.00 0.00 H new ATOM 0 HE ARG A 25 6.392 7.349 -11.594 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.576 10.727 -11.149 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.991 10.912 -12.806 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.681 7.564 -13.641 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.051 9.107 -14.228 1.00 0.00 H new ATOM 31 N HIS A 26 6.226 6.252 -5.985 1.00 0.00 N ATOM 32 CA HIS A 26 6.635 4.847 -5.734 1.00 0.00 C ATOM 33 C HIS A 26 7.089 4.813 -4.281 1.00 0.00 C ATOM 34 O HIS A 26 7.357 5.844 -3.694 1.00 0.00 O ATOM 35 CB HIS A 26 7.824 4.431 -6.630 1.00 0.00 C ATOM 36 CG HIS A 26 7.434 4.192 -8.090 1.00 0.00 C ATOM 37 ND1 HIS A 26 8.340 3.834 -8.947 1.00 0.00 N ATOM 38 CD2 HIS A 26 6.208 4.285 -8.711 1.00 0.00 C ATOM 39 CE1 HIS A 26 7.641 3.728 -10.047 1.00 0.00 C ATOM 40 NE2 HIS A 26 6.358 3.984 -9.973 1.00 0.00 N ATOM 0 H HIS A 26 6.959 6.941 -5.815 1.00 0.00 H new ATOM 0 HA HIS A 26 5.811 4.166 -5.948 1.00 0.00 H new ATOM 0 HB2 HIS A 26 8.588 5.207 -6.589 1.00 0.00 H new ATOM 0 HB3 HIS A 26 8.271 3.522 -6.228 1.00 0.00 H new ATOM 0 HD2 HIS A 26 5.279 4.561 -8.234 1.00 0.00 H new ATOM 0 HE1 HIS A 26 8.103 3.441 -10.980 1.00 0.00 H new ATOM 0 HE2 HIS A 26 5.656 3.955 -10.712 1.00 0.00 H new ATOM 48 N TYR A 27 7.165 3.629 -3.744 1.00 0.00 N ATOM 49 CA TYR A 27 7.598 3.462 -2.337 1.00 0.00 C ATOM 50 C TYR A 27 8.791 2.507 -2.413 1.00 0.00 C ATOM 51 O TYR A 27 8.644 1.397 -2.884 1.00 0.00 O ATOM 52 CB TYR A 27 6.467 2.834 -1.522 1.00 0.00 C ATOM 53 CG TYR A 27 5.178 3.678 -1.609 1.00 0.00 C ATOM 54 CD1 TYR A 27 5.176 5.020 -1.269 1.00 0.00 C ATOM 55 CD2 TYR A 27 3.995 3.102 -2.039 1.00 0.00 C ATOM 56 CE1 TYR A 27 4.021 5.761 -1.357 1.00 0.00 C ATOM 57 CE2 TYR A 27 2.840 3.851 -2.126 1.00 0.00 C ATOM 58 CZ TYR A 27 2.850 5.184 -1.785 1.00 0.00 C ATOM 59 OH TYR A 27 1.704 5.940 -1.882 1.00 0.00 O ATOM 0 H TYR A 27 6.942 2.760 -4.230 1.00 0.00 H new ATOM 0 HA TYR A 27 7.856 4.407 -1.859 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.270 1.826 -1.887 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.774 2.742 -0.480 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.089 5.489 -0.932 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.976 2.056 -2.309 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.035 6.807 -1.087 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.924 3.389 -2.463 1.00 0.00 H new ATOM 0 HH TYR A 27 0.967 5.378 -2.201 1.00 0.00 H new ATOM 69 N LYS A 28 9.935 2.935 -1.958 1.00 0.00 N ATOM 70 CA LYS A 28 11.155 2.055 -1.999 1.00 0.00 C ATOM 71 C LYS A 28 11.370 1.441 -0.606 1.00 0.00 C ATOM 72 O LYS A 28 11.381 0.236 -0.450 1.00 0.00 O ATOM 73 CB LYS A 28 12.359 2.933 -2.435 1.00 0.00 C ATOM 74 CG LYS A 28 13.684 2.140 -2.350 1.00 0.00 C ATOM 75 CD LYS A 28 14.860 3.089 -2.651 1.00 0.00 C ATOM 76 CE LYS A 28 16.174 2.369 -2.300 1.00 0.00 C ATOM 77 NZ LYS A 28 16.122 2.020 -0.846 1.00 0.00 N ATOM 0 H LYS A 28 10.086 3.860 -1.556 1.00 0.00 H new ATOM 0 HA LYS A 28 11.041 1.237 -2.710 1.00 0.00 H new ATOM 0 HB2 LYS A 28 12.206 3.284 -3.455 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.418 3.816 -1.799 1.00 0.00 H new ATOM 0 HG2 LYS A 28 13.798 1.703 -1.358 1.00 0.00 H new ATOM 0 HG3 LYS A 28 13.675 1.315 -3.062 1.00 0.00 H new ATOM 0 HD2 LYS A 28 14.855 3.376 -3.703 1.00 0.00 H new ATOM 0 HD3 LYS A 28 14.764 4.006 -2.070 1.00 0.00 H new ATOM 0 HE2 LYS A 28 16.292 1.471 -2.906 1.00 0.00 H new ATOM 0 HE3 LYS A 28 17.030 3.010 -2.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 16.998 1.530 -0.575 1.00 0.00 H new ATOM 89 N ASN A 29 11.550 2.305 0.366 1.00 0.00 N ATOM 90 CA ASN A 29 11.768 1.897 1.800 1.00 0.00 C ATOM 91 C ASN A 29 11.205 0.521 2.145 1.00 0.00 C ATOM 92 O ASN A 29 11.926 -0.368 2.558 1.00 0.00 O ATOM 93 CB ASN A 29 11.124 2.956 2.727 1.00 0.00 C ATOM 94 CG ASN A 29 11.395 2.595 4.193 1.00 0.00 C ATOM 95 OD1 ASN A 29 11.089 1.521 4.664 1.00 0.00 O ATOM 96 ND2 ASN A 29 11.968 3.455 4.976 1.00 0.00 N ATOM 0 H ASN A 29 11.555 3.315 0.222 1.00 0.00 H new ATOM 0 HA ASN A 29 12.846 1.835 1.947 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.530 3.943 2.505 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.050 3.005 2.547 1.00 0.00 H new ATOM 0 HD21 ASN A 29 12.146 3.217 5.952 1.00 0.00 H new ATOM 0 HD22 ASN A 29 12.240 4.370 4.616 1.00 0.00 H new ATOM 103 N LEU A 30 9.917 0.444 1.951 1.00 0.00 N ATOM 104 CA LEU A 30 9.106 -0.790 2.202 1.00 0.00 C ATOM 105 C LEU A 30 9.924 -2.082 2.002 1.00 0.00 C ATOM 106 O LEU A 30 9.913 -2.994 2.805 1.00 0.00 O ATOM 107 CB LEU A 30 7.902 -0.728 1.233 1.00 0.00 C ATOM 108 CG LEU A 30 6.645 -1.405 1.823 1.00 0.00 C ATOM 109 CD1 LEU A 30 5.471 -1.152 0.858 1.00 0.00 C ATOM 110 CD2 LEU A 30 6.828 -2.929 1.985 1.00 0.00 C ATOM 0 H LEU A 30 9.362 1.229 1.610 1.00 0.00 H new ATOM 0 HA LEU A 30 8.776 -0.819 3.240 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.677 0.313 1.001 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.168 -1.214 0.294 1.00 0.00 H new ATOM 0 HG LEU A 30 6.459 -0.984 2.811 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.569 -1.620 1.252 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.308 -0.079 0.757 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.704 -1.577 -0.118 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.919 -3.362 2.403 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.029 -3.377 1.012 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.665 -3.126 2.655 1.00 0.00 H new ATOM 122 N ILE A 31 10.637 -2.088 0.909 1.00 0.00 N ATOM 123 CA ILE A 31 11.478 -3.267 0.547 1.00 0.00 C ATOM 124 C ILE A 31 12.859 -3.104 1.157 1.00 0.00 C ATOM 125 O ILE A 31 13.391 -4.008 1.775 1.00 0.00 O ATOM 126 CB ILE A 31 11.569 -3.361 -1.003 1.00 0.00 C ATOM 127 CG1 ILE A 31 10.128 -3.335 -1.602 1.00 0.00 C ATOM 128 CG2 ILE A 31 12.272 -4.689 -1.387 1.00 0.00 C ATOM 129 CD1 ILE A 31 10.167 -3.397 -3.144 1.00 0.00 C ATOM 0 H ILE A 31 10.674 -1.317 0.242 1.00 0.00 H new ATOM 0 HA ILE A 31 11.034 -4.185 0.933 1.00 0.00 H new ATOM 0 HB ILE A 31 12.139 -2.520 -1.397 1.00 0.00 H new ATOM 0 HG12 ILE A 31 9.555 -4.178 -1.215 1.00 0.00 H new ATOM 0 HG13 ILE A 31 9.615 -2.427 -1.284 1.00 0.00 H new ATOM 0 HG21 ILE A 31 12.340 -4.764 -2.472 1.00 0.00 H new ATOM 0 HG22 ILE A 31 13.274 -4.708 -0.958 1.00 0.00 H new ATOM 0 HG23 ILE A 31 11.696 -5.530 -1.001 1.00 0.00 H new ATOM 0 HD11 ILE A 31 9.150 -3.377 -3.535 1.00 0.00 H new ATOM 0 HD12 ILE A 31 10.720 -2.540 -3.529 1.00 0.00 H new ATOM 0 HD13 ILE A 31 10.659 -4.317 -3.459 1.00 0.00 H new ATOM 141 N GLU A 32 13.361 -1.928 0.934 1.00 0.00 N ATOM 142 CA GLU A 32 14.709 -1.484 1.417 1.00 0.00 C ATOM 143 C GLU A 32 14.975 -2.010 2.841 1.00 0.00 C ATOM 144 O GLU A 32 16.067 -2.442 3.156 1.00 0.00 O ATOM 145 CB GLU A 32 14.770 0.075 1.426 1.00 0.00 C ATOM 146 CG GLU A 32 16.212 0.615 1.104 1.00 0.00 C ATOM 147 CD GLU A 32 16.306 0.793 -0.419 1.00 0.00 C ATOM 148 OE1 GLU A 32 16.521 -0.173 -1.126 1.00 0.00 O ATOM 0 H GLU A 32 12.866 -1.209 0.405 1.00 0.00 H new ATOM 0 HA GLU A 32 15.469 -1.884 0.745 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.065 0.469 0.694 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.455 0.444 2.402 1.00 0.00 H new ATOM 0 HG2 GLU A 32 16.390 1.562 1.613 1.00 0.00 H new ATOM 0 HG3 GLU A 32 16.971 -0.083 1.456 1.00 0.00 H new ATOM 155 N ARG A 33 13.938 -1.940 3.637 1.00 0.00 N ATOM 156 CA ARG A 33 13.971 -2.387 5.073 1.00 0.00 C ATOM 157 C ARG A 33 13.354 -3.783 5.325 1.00 0.00 C ATOM 158 O ARG A 33 13.473 -4.326 6.408 1.00 0.00 O ATOM 159 CB ARG A 33 13.222 -1.303 5.878 1.00 0.00 C ATOM 160 CG ARG A 33 13.325 -1.549 7.401 1.00 0.00 C ATOM 161 CD ARG A 33 12.473 -0.521 8.146 1.00 0.00 C ATOM 162 NE ARG A 33 12.417 -0.978 9.574 1.00 0.00 N ATOM 163 CZ ARG A 33 11.416 -1.677 10.051 1.00 0.00 C ATOM 164 NH1 ARG A 33 10.432 -2.031 9.278 1.00 0.00 N ATOM 165 NH2 ARG A 33 11.446 -2.013 11.305 1.00 0.00 N ATOM 0 H ARG A 33 13.032 -1.577 3.342 1.00 0.00 H new ATOM 0 HA ARG A 33 15.010 -2.498 5.383 1.00 0.00 H new ATOM 0 HB2 ARG A 33 13.634 -0.322 5.639 1.00 0.00 H new ATOM 0 HB3 ARG A 33 12.173 -1.289 5.582 1.00 0.00 H new ATOM 0 HG2 ARG A 33 12.988 -2.558 7.640 1.00 0.00 H new ATOM 0 HG3 ARG A 33 14.364 -1.476 7.722 1.00 0.00 H new ATOM 0 HD2 ARG A 33 12.912 0.474 8.073 1.00 0.00 H new ATOM 0 HD3 ARG A 33 11.473 -0.461 7.717 1.00 0.00 H new ATOM 0 HE ARG A 33 13.187 -0.736 10.197 1.00 0.00 H new ATOM 0 HH11 ARG A 33 10.436 -1.765 8.293 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.656 -2.575 9.656 1.00 0.00 H new ATOM 0 HH21 ARG A 33 12.234 -1.733 11.889 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.682 -2.557 11.706 1.00 0.00 H new ATOM 179 N GLN A 34 12.711 -4.344 4.343 1.00 0.00 N ATOM 180 CA GLN A 34 12.087 -5.699 4.539 1.00 0.00 C ATOM 181 C GLN A 34 13.109 -6.778 4.152 1.00 0.00 C ATOM 182 O GLN A 34 13.411 -7.680 4.908 1.00 0.00 O ATOM 183 CB GLN A 34 10.816 -5.781 3.647 1.00 0.00 C ATOM 184 CG GLN A 34 10.044 -7.095 3.901 1.00 0.00 C ATOM 185 CD GLN A 34 8.864 -7.204 2.920 1.00 0.00 C ATOM 186 OE1 GLN A 34 8.029 -6.326 2.829 1.00 0.00 O ATOM 187 NE2 GLN A 34 8.749 -8.259 2.164 1.00 0.00 N ATOM 0 H GLN A 34 12.586 -3.935 3.417 1.00 0.00 H new ATOM 0 HA GLN A 34 11.801 -5.857 5.579 1.00 0.00 H new ATOM 0 HB2 GLN A 34 10.168 -4.929 3.852 1.00 0.00 H new ATOM 0 HB3 GLN A 34 11.100 -5.719 2.597 1.00 0.00 H new ATOM 0 HG2 GLN A 34 10.711 -7.949 3.779 1.00 0.00 H new ATOM 0 HG3 GLN A 34 9.679 -7.120 4.928 1.00 0.00 H new ATOM 0 HE21 GLN A 34 9.439 -9.008 2.225 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.969 -8.336 1.511 1.00 0.00 H new ATOM 196 N ARG A 35 13.608 -6.630 2.955 1.00 0.00 N ATOM 197 CA ARG A 35 14.623 -7.592 2.411 1.00 0.00 C ATOM 198 C ARG A 35 15.747 -7.778 3.437 1.00 0.00 C ATOM 199 O ARG A 35 16.281 -8.845 3.663 1.00 0.00 O ATOM 200 CB ARG A 35 15.163 -7.008 1.087 1.00 0.00 C ATOM 201 CG ARG A 35 15.956 -8.057 0.275 1.00 0.00 C ATOM 202 CD ARG A 35 15.008 -8.936 -0.579 1.00 0.00 C ATOM 203 NE ARG A 35 14.102 -9.760 0.302 1.00 0.00 N ATOM 204 CZ ARG A 35 14.223 -11.060 0.439 1.00 0.00 C ATOM 205 NH1 ARG A 35 15.177 -11.691 -0.187 1.00 0.00 N ATOM 206 NH2 ARG A 35 13.384 -11.708 1.202 1.00 0.00 N ATOM 0 H ARG A 35 13.355 -5.874 2.318 1.00 0.00 H new ATOM 0 HA ARG A 35 14.181 -8.570 2.221 1.00 0.00 H new ATOM 0 HB2 ARG A 35 14.331 -6.638 0.488 1.00 0.00 H new ATOM 0 HB3 ARG A 35 15.805 -6.154 1.302 1.00 0.00 H new ATOM 0 HG2 ARG A 35 16.672 -7.553 -0.374 1.00 0.00 H new ATOM 0 HG3 ARG A 35 16.530 -8.689 0.953 1.00 0.00 H new ATOM 0 HD2 ARG A 35 14.409 -8.303 -1.233 1.00 0.00 H new ATOM 0 HD3 ARG A 35 15.594 -9.593 -1.221 1.00 0.00 H new ATOM 0 HE ARG A 35 13.360 -9.284 0.816 1.00 0.00 H new ATOM 0 HH11 ARG A 35 15.826 -11.175 -0.781 1.00 0.00 H new ATOM 0 HH12 ARG A 35 15.274 -12.701 -0.083 1.00 0.00 H new ATOM 0 HH21 ARG A 35 12.641 -11.204 1.686 1.00 0.00 H new ATOM 0 HH22 ARG A 35 13.472 -12.718 1.313 1.00 0.00 H new ATOM 220 N TYR A 36 16.018 -6.642 3.996 1.00 0.00 N ATOM 221 CA TYR A 36 17.060 -6.457 5.043 1.00 0.00 C ATOM 222 C TYR A 36 16.297 -5.924 6.257 1.00 0.00 C ATOM 223 O TYR A 36 16.662 -4.952 6.886 1.00 0.00 O ATOM 224 CB TYR A 36 18.090 -5.427 4.541 1.00 0.00 C ATOM 225 CG TYR A 36 18.482 -5.777 3.099 1.00 0.00 C ATOM 226 CD1 TYR A 36 19.247 -6.893 2.827 1.00 0.00 C ATOM 227 CD2 TYR A 36 18.059 -4.981 2.052 1.00 0.00 C ATOM 228 CE1 TYR A 36 19.579 -7.205 1.527 1.00 0.00 C ATOM 229 CE2 TYR A 36 18.391 -5.295 0.753 1.00 0.00 C ATOM 230 CZ TYR A 36 19.153 -6.411 0.485 1.00 0.00 C ATOM 231 OH TYR A 36 19.492 -6.743 -0.808 1.00 0.00 O ATOM 0 H TYR A 36 15.530 -5.779 3.756 1.00 0.00 H new ATOM 0 HA TYR A 36 17.603 -7.371 5.284 1.00 0.00 H new ATOM 0 HB2 TYR A 36 17.670 -4.422 4.584 1.00 0.00 H new ATOM 0 HB3 TYR A 36 18.971 -5.432 5.183 1.00 0.00 H new ATOM 0 HD1 TYR A 36 19.586 -7.523 3.636 1.00 0.00 H new ATOM 0 HD2 TYR A 36 17.462 -4.104 2.254 1.00 0.00 H new ATOM 0 HE1 TYR A 36 20.179 -8.080 1.323 1.00 0.00 H new ATOM 0 HE2 TYR A 36 18.053 -4.665 -0.057 1.00 0.00 H new ATOM 0 HH TYR A 36 19.113 -6.083 -1.425 1.00 0.00 H new HETATM 241 N NH2 A 37 15.211 -6.546 6.604 1.00 0.00 N TER 244 NH2 A 37