USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=3 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 :FLIP no HE2:sc= 0.0479 F(o=-0.61,f=0.048) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.226 (180deg=-0.226) USER MOD Single : A 29 ASN : amide:sc= -0.782 K(o=-0.78,f=-3.8!) USER MOD Single : A 34 GLN : amide:sc= -1.01 K(o=-1,f=-8.9!) USER MOD Single : A 36 TYR OH : rot 15:sc= 0.554 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 24 3.321 1.755 -7.760 1.00 0.00 C HETATM 2 O ACE A 24 2.866 2.876 -7.864 1.00 0.00 O HETATM 3 CH3 ACE A 24 4.221 1.195 -8.855 1.00 0.00 C HETATM 0 H1 ACE A 24 5.197 0.951 -8.435 1.00 0.00 H new HETATM 0 H2 ACE A 24 3.770 0.294 -9.272 1.00 0.00 H new HETATM 0 H3 ACE A 24 4.341 1.938 -9.643 1.00 0.00 H new ATOM 7 N ARG A 25 3.076 0.968 -6.743 1.00 0.00 N ATOM 8 CA ARG A 25 2.202 1.445 -5.620 1.00 0.00 C ATOM 9 C ARG A 25 2.973 1.380 -4.296 1.00 0.00 C ATOM 10 O ARG A 25 2.387 1.368 -3.233 1.00 0.00 O ATOM 11 CB ARG A 25 0.931 0.549 -5.521 1.00 0.00 C ATOM 12 CG ARG A 25 0.016 0.670 -6.781 1.00 0.00 C ATOM 13 CD ARG A 25 0.491 -0.201 -7.971 1.00 0.00 C ATOM 14 NE ARG A 25 0.347 -1.648 -7.576 1.00 0.00 N ATOM 15 CZ ARG A 25 -0.479 -2.488 -8.155 1.00 0.00 C ATOM 16 NH1 ARG A 25 -1.258 -2.097 -9.125 1.00 0.00 N ATOM 17 NH2 ARG A 25 -0.498 -3.717 -7.723 1.00 0.00 N ATOM 0 H ARG A 25 3.439 0.021 -6.639 1.00 0.00 H new ATOM 0 HA ARG A 25 1.905 2.475 -5.817 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.232 -0.491 -5.393 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.362 0.828 -4.634 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.000 0.382 -6.512 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.021 1.713 -7.095 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.103 0.012 -8.860 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.528 0.025 -8.219 1.00 0.00 H new ATOM 0 HE ARG A 25 0.927 -1.996 -6.812 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.230 -1.128 -9.442 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.895 -2.760 -9.566 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.116 -3.999 -6.959 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.127 -4.398 -8.149 1.00 0.00 H new ATOM 31 N HIS A 26 4.274 1.346 -4.396 1.00 0.00 N ATOM 32 CA HIS A 26 5.154 1.276 -3.194 1.00 0.00 C ATOM 33 C HIS A 26 6.275 2.315 -3.286 1.00 0.00 C ATOM 34 O HIS A 26 6.421 2.980 -4.292 1.00 0.00 O ATOM 35 CB HIS A 26 5.782 -0.144 -3.087 1.00 0.00 C ATOM 36 CG HIS A 26 4.737 -1.228 -2.777 1.00 0.00 C ATOM 37 ND1 HIS A 26 3.521 -1.086 -2.148 1.00 0.00 N flip ATOM 38 CD2 HIS A 26 4.929 -2.472 -3.099 1.00 0.00 C flip ATOM 39 CE1 HIS A 26 2.950 -2.257 -2.080 1.00 0.00 C flip ATOM 40 NE2 HIS A 26 3.834 -3.030 -2.659 1.00 0.00 N flip ATOM 0 H HIS A 26 4.776 1.364 -5.284 1.00 0.00 H new ATOM 0 HA HIS A 26 4.550 1.483 -2.311 1.00 0.00 H new ATOM 0 HB2 HIS A 26 6.286 -0.386 -4.023 1.00 0.00 H new ATOM 0 HB3 HIS A 26 6.543 -0.143 -2.306 1.00 0.00 H new ATOM 0 HD1 HIS A 26 3.132 -0.212 -1.794 1.00 0.00 H new ATOM 0 HD2 HIS A 26 5.772 -2.925 -3.599 1.00 0.00 H new ATOM 0 HE1 HIS A 26 1.993 -2.521 -1.655 1.00 0.00 H new ATOM 48 N TYR A 27 7.011 2.388 -2.210 1.00 0.00 N ATOM 49 CA TYR A 27 8.166 3.316 -2.066 1.00 0.00 C ATOM 50 C TYR A 27 9.327 2.442 -1.565 1.00 0.00 C ATOM 51 O TYR A 27 9.140 1.655 -0.653 1.00 0.00 O ATOM 52 CB TYR A 27 7.853 4.395 -1.028 1.00 0.00 C ATOM 53 CG TYR A 27 7.308 5.682 -1.670 1.00 0.00 C ATOM 54 CD1 TYR A 27 6.146 5.705 -2.421 1.00 0.00 C ATOM 55 CD2 TYR A 27 8.003 6.861 -1.488 1.00 0.00 C ATOM 56 CE1 TYR A 27 5.694 6.885 -2.975 1.00 0.00 C ATOM 57 CE2 TYR A 27 7.549 8.036 -2.042 1.00 0.00 C ATOM 58 CZ TYR A 27 6.395 8.058 -2.788 1.00 0.00 C ATOM 59 OH TYR A 27 5.966 9.249 -3.333 1.00 0.00 O ATOM 0 H TYR A 27 6.847 1.811 -1.385 1.00 0.00 H new ATOM 0 HA TYR A 27 8.399 3.819 -3.005 1.00 0.00 H new ATOM 0 HB2 TYR A 27 7.123 4.010 -0.316 1.00 0.00 H new ATOM 0 HB3 TYR A 27 8.757 4.627 -0.465 1.00 0.00 H new ATOM 0 HD1 TYR A 27 5.589 4.793 -2.575 1.00 0.00 H new ATOM 0 HD2 TYR A 27 8.912 6.861 -0.905 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.785 6.890 -3.559 1.00 0.00 H new ATOM 0 HE2 TYR A 27 8.105 8.949 -1.889 1.00 0.00 H new ATOM 0 HH TYR A 27 6.591 9.964 -3.090 1.00 0.00 H new ATOM 69 N LYS A 28 10.462 2.631 -2.183 1.00 0.00 N ATOM 70 CA LYS A 28 11.734 1.884 -1.860 1.00 0.00 C ATOM 71 C LYS A 28 11.721 1.286 -0.442 1.00 0.00 C ATOM 72 O LYS A 28 11.706 0.085 -0.242 1.00 0.00 O ATOM 73 CB LYS A 28 12.931 2.875 -2.031 1.00 0.00 C ATOM 74 CG LYS A 28 14.270 2.187 -1.675 1.00 0.00 C ATOM 75 CD LYS A 28 15.390 3.237 -1.600 1.00 0.00 C ATOM 76 CE LYS A 28 16.742 2.559 -1.282 1.00 0.00 C ATOM 77 NZ LYS A 28 16.522 1.560 -0.194 1.00 0.00 N ATOM 0 H LYS A 28 10.572 3.307 -2.939 1.00 0.00 H new ATOM 0 HA LYS A 28 11.831 1.040 -2.542 1.00 0.00 H new ATOM 0 HB2 LYS A 28 12.965 3.237 -3.059 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.783 3.745 -1.391 1.00 0.00 H new ATOM 0 HG2 LYS A 28 14.181 1.668 -0.721 1.00 0.00 H new ATOM 0 HG3 LYS A 28 14.514 1.435 -2.425 1.00 0.00 H new ATOM 0 HD2 LYS A 28 15.458 3.774 -2.546 1.00 0.00 H new ATOM 0 HD3 LYS A 28 15.156 3.974 -0.832 1.00 0.00 H new ATOM 0 HE2 LYS A 28 17.140 2.070 -2.171 1.00 0.00 H new ATOM 0 HE3 LYS A 28 17.476 3.303 -0.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 17.422 1.092 0.035 1.00 0.00 H new ATOM 89 N ASN A 29 11.731 2.208 0.485 1.00 0.00 N ATOM 90 CA ASN A 29 11.720 1.916 1.953 1.00 0.00 C ATOM 91 C ASN A 29 11.012 0.612 2.327 1.00 0.00 C ATOM 92 O ASN A 29 11.604 -0.296 2.882 1.00 0.00 O ATOM 93 CB ASN A 29 11.053 3.120 2.663 1.00 0.00 C ATOM 94 CG ASN A 29 11.031 2.895 4.174 1.00 0.00 C ATOM 95 OD1 ASN A 29 12.048 2.654 4.791 1.00 0.00 O ATOM 96 ND2 ASN A 29 9.913 2.968 4.833 1.00 0.00 N ATOM 0 H ASN A 29 11.747 3.205 0.272 1.00 0.00 H new ATOM 0 HA ASN A 29 12.751 1.776 2.277 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.598 4.035 2.432 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.036 3.252 2.293 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.906 2.824 5.843 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.043 3.169 4.340 1.00 0.00 H new ATOM 103 N LEU A 30 9.753 0.605 1.988 1.00 0.00 N ATOM 104 CA LEU A 30 8.849 -0.560 2.254 1.00 0.00 C ATOM 105 C LEU A 30 9.503 -1.923 2.019 1.00 0.00 C ATOM 106 O LEU A 30 9.274 -2.886 2.728 1.00 0.00 O ATOM 107 CB LEU A 30 7.598 -0.442 1.348 1.00 0.00 C ATOM 108 CG LEU A 30 6.575 0.587 1.903 1.00 0.00 C ATOM 109 CD1 LEU A 30 7.134 2.029 1.942 1.00 0.00 C ATOM 110 CD2 LEU A 30 5.279 0.552 1.054 1.00 0.00 C ATOM 0 H LEU A 30 9.293 1.386 1.520 1.00 0.00 H new ATOM 0 HA LEU A 30 8.591 -0.517 3.312 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.903 -0.145 0.345 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.120 -1.418 1.260 1.00 0.00 H new ATOM 0 HG LEU A 30 6.360 0.298 2.932 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.375 2.703 2.339 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.016 2.060 2.581 1.00 0.00 H new ATOM 0 HD13 LEU A 30 7.405 2.341 0.934 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.566 1.276 1.449 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.515 0.802 0.020 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.843 -0.446 1.096 1.00 0.00 H new ATOM 122 N ILE A 31 10.311 -1.933 1.000 1.00 0.00 N ATOM 123 CA ILE A 31 11.036 -3.172 0.596 1.00 0.00 C ATOM 124 C ILE A 31 12.486 -3.194 1.070 1.00 0.00 C ATOM 125 O ILE A 31 13.005 -4.171 1.577 1.00 0.00 O ATOM 126 CB ILE A 31 10.940 -3.270 -0.955 1.00 0.00 C ATOM 127 CG1 ILE A 31 9.430 -3.156 -1.361 1.00 0.00 C ATOM 128 CG2 ILE A 31 11.485 -4.647 -1.423 1.00 0.00 C ATOM 129 CD1 ILE A 31 9.267 -3.057 -2.893 1.00 0.00 C ATOM 0 H ILE A 31 10.505 -1.119 0.416 1.00 0.00 H new ATOM 0 HA ILE A 31 10.574 -4.037 1.072 1.00 0.00 H new ATOM 0 HB ILE A 31 11.524 -2.474 -1.417 1.00 0.00 H new ATOM 0 HG12 ILE A 31 8.885 -4.024 -0.991 1.00 0.00 H new ATOM 0 HG13 ILE A 31 8.990 -2.278 -0.889 1.00 0.00 H new ATOM 0 HG21 ILE A 31 11.418 -4.715 -2.509 1.00 0.00 H new ATOM 0 HG22 ILE A 31 12.526 -4.749 -1.117 1.00 0.00 H new ATOM 0 HG23 ILE A 31 10.894 -5.444 -0.972 1.00 0.00 H new ATOM 0 HD11 ILE A 31 8.209 -2.979 -3.142 1.00 0.00 H new ATOM 0 HD12 ILE A 31 9.792 -2.174 -3.258 1.00 0.00 H new ATOM 0 HD13 ILE A 31 9.685 -3.948 -3.362 1.00 0.00 H new ATOM 141 N GLU A 32 13.106 -2.075 0.891 1.00 0.00 N ATOM 142 CA GLU A 32 14.535 -1.936 1.292 1.00 0.00 C ATOM 143 C GLU A 32 14.754 -2.260 2.762 1.00 0.00 C ATOM 144 O GLU A 32 15.836 -2.665 3.125 1.00 0.00 O ATOM 145 CB GLU A 32 15.010 -0.511 1.014 1.00 0.00 C ATOM 146 CG GLU A 32 16.582 -0.484 0.959 1.00 0.00 C ATOM 147 CD GLU A 32 16.946 0.328 -0.278 1.00 0.00 C ATOM 148 OE1 GLU A 32 17.558 -0.161 -1.210 1.00 0.00 O ATOM 0 H GLU A 32 12.688 -1.239 0.482 1.00 0.00 H new ATOM 0 HA GLU A 32 15.110 -2.651 0.704 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.596 -0.156 0.070 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.651 0.162 1.793 1.00 0.00 H new ATOM 0 HG2 GLU A 32 16.996 -0.030 1.859 1.00 0.00 H new ATOM 0 HG3 GLU A 32 16.987 -1.494 0.896 1.00 0.00 H new ATOM 155 N ARG A 33 13.752 -2.073 3.573 1.00 0.00 N ATOM 156 CA ARG A 33 13.909 -2.380 5.019 1.00 0.00 C ATOM 157 C ARG A 33 13.365 -3.774 5.334 1.00 0.00 C ATOM 158 O ARG A 33 13.497 -4.259 6.441 1.00 0.00 O ATOM 159 CB ARG A 33 13.160 -1.332 5.808 1.00 0.00 C ATOM 160 CG ARG A 33 13.873 0.030 5.666 1.00 0.00 C ATOM 161 CD ARG A 33 13.350 0.988 6.745 1.00 0.00 C ATOM 162 NE ARG A 33 13.622 0.387 8.103 1.00 0.00 N ATOM 163 CZ ARG A 33 14.665 0.707 8.827 1.00 0.00 C ATOM 164 NH1 ARG A 33 15.526 1.557 8.350 1.00 0.00 N ATOM 165 NH2 ARG A 33 14.811 0.158 10.001 1.00 0.00 N ATOM 0 H ARG A 33 12.835 -1.722 3.298 1.00 0.00 H new ATOM 0 HA ARG A 33 14.965 -2.368 5.289 1.00 0.00 H new ATOM 0 HB2 ARG A 33 12.134 -1.256 5.449 1.00 0.00 H new ATOM 0 HB3 ARG A 33 13.109 -1.620 6.858 1.00 0.00 H new ATOM 0 HG2 ARG A 33 14.951 -0.098 5.768 1.00 0.00 H new ATOM 0 HG3 ARG A 33 13.693 0.446 4.675 1.00 0.00 H new ATOM 0 HD2 ARG A 33 13.839 1.958 6.657 1.00 0.00 H new ATOM 0 HD3 ARG A 33 12.281 1.156 6.614 1.00 0.00 H new ATOM 0 HE ARG A 33 12.964 -0.299 8.473 1.00 0.00 H new ATOM 0 HH11 ARG A 33 15.383 1.963 7.425 1.00 0.00 H new ATOM 0 HH12 ARG A 33 16.344 1.818 8.901 1.00 0.00 H new ATOM 0 HH21 ARG A 33 14.119 -0.509 10.342 1.00 0.00 H new ATOM 0 HH22 ARG A 33 15.618 0.396 10.578 1.00 0.00 H new ATOM 179 N GLN A 34 12.772 -4.368 4.336 1.00 0.00 N ATOM 180 CA GLN A 34 12.179 -5.733 4.445 1.00 0.00 C ATOM 181 C GLN A 34 13.236 -6.769 4.045 1.00 0.00 C ATOM 182 O GLN A 34 13.407 -7.782 4.693 1.00 0.00 O ATOM 183 CB GLN A 34 10.919 -5.758 3.511 1.00 0.00 C ATOM 184 CG GLN A 34 10.452 -7.204 3.137 1.00 0.00 C ATOM 185 CD GLN A 34 10.908 -7.558 1.706 1.00 0.00 C ATOM 186 OE1 GLN A 34 12.063 -7.470 1.351 1.00 0.00 O ATOM 187 NE2 GLN A 34 10.049 -7.967 0.827 1.00 0.00 N ATOM 0 H GLN A 34 12.670 -3.946 3.413 1.00 0.00 H new ATOM 0 HA GLN A 34 11.869 -5.977 5.461 1.00 0.00 H new ATOM 0 HB2 GLN A 34 10.099 -5.236 4.005 1.00 0.00 H new ATOM 0 HB3 GLN A 34 11.143 -5.208 2.597 1.00 0.00 H new ATOM 0 HG2 GLN A 34 10.864 -7.922 3.846 1.00 0.00 H new ATOM 0 HG3 GLN A 34 9.367 -7.273 3.208 1.00 0.00 H new ATOM 0 HE21 GLN A 34 9.065 -8.057 1.079 1.00 0.00 H new ATOM 0 HE22 GLN A 34 10.357 -8.199 -0.117 1.00 0.00 H new ATOM 196 N ARG A 35 13.916 -6.454 2.975 1.00 0.00 N ATOM 197 CA ARG A 35 14.988 -7.350 2.425 1.00 0.00 C ATOM 198 C ARG A 35 16.266 -7.271 3.273 1.00 0.00 C ATOM 199 O ARG A 35 17.154 -8.096 3.182 1.00 0.00 O ATOM 200 CB ARG A 35 15.191 -6.887 0.950 1.00 0.00 C ATOM 201 CG ARG A 35 15.884 -7.923 0.024 1.00 0.00 C ATOM 202 CD ARG A 35 17.342 -8.185 0.446 1.00 0.00 C ATOM 203 NE ARG A 35 18.127 -8.496 -0.797 1.00 0.00 N ATOM 204 CZ ARG A 35 19.110 -7.748 -1.237 1.00 0.00 C ATOM 205 NH1 ARG A 35 19.461 -6.671 -0.599 1.00 0.00 N ATOM 206 NH2 ARG A 35 19.724 -8.111 -2.323 1.00 0.00 N ATOM 0 H ARG A 35 13.774 -5.595 2.444 1.00 0.00 H new ATOM 0 HA ARG A 35 14.711 -8.404 2.456 1.00 0.00 H new ATOM 0 HB2 ARG A 35 14.218 -6.638 0.527 1.00 0.00 H new ATOM 0 HB3 ARG A 35 15.782 -5.971 0.951 1.00 0.00 H new ATOM 0 HG2 ARG A 35 15.326 -8.859 0.045 1.00 0.00 H new ATOM 0 HG3 ARG A 35 15.863 -7.562 -1.004 1.00 0.00 H new ATOM 0 HD2 ARG A 35 17.756 -7.313 0.952 1.00 0.00 H new ATOM 0 HD3 ARG A 35 17.393 -9.016 1.149 1.00 0.00 H new ATOM 0 HE ARG A 35 17.882 -9.333 -1.326 1.00 0.00 H new ATOM 0 HH11 ARG A 35 18.970 -6.400 0.253 1.00 0.00 H new ATOM 0 HH12 ARG A 35 20.227 -6.097 -0.951 1.00 0.00 H new ATOM 0 HH21 ARG A 35 19.438 -8.960 -2.811 1.00 0.00 H new ATOM 0 HH22 ARG A 35 20.492 -7.547 -2.687 1.00 0.00 H new ATOM 220 N TYR A 36 16.307 -6.258 4.081 1.00 0.00 N ATOM 221 CA TYR A 36 17.476 -6.023 4.984 1.00 0.00 C ATOM 222 C TYR A 36 17.012 -6.129 6.434 1.00 0.00 C ATOM 223 O TYR A 36 17.637 -6.747 7.270 1.00 0.00 O ATOM 224 CB TYR A 36 18.054 -4.629 4.704 1.00 0.00 C ATOM 225 CG TYR A 36 18.890 -4.670 3.414 1.00 0.00 C ATOM 226 CD1 TYR A 36 20.176 -5.173 3.438 1.00 0.00 C ATOM 227 CD2 TYR A 36 18.385 -4.210 2.215 1.00 0.00 C ATOM 228 CE1 TYR A 36 20.935 -5.212 2.284 1.00 0.00 C ATOM 229 CE2 TYR A 36 19.140 -4.247 1.067 1.00 0.00 C ATOM 230 CZ TYR A 36 20.420 -4.749 1.094 1.00 0.00 C ATOM 231 OH TYR A 36 21.155 -4.785 -0.072 1.00 0.00 O ATOM 0 H TYR A 36 15.565 -5.562 4.161 1.00 0.00 H new ATOM 0 HA TYR A 36 18.251 -6.768 4.805 1.00 0.00 H new ATOM 0 HB2 TYR A 36 17.247 -3.903 4.604 1.00 0.00 H new ATOM 0 HB3 TYR A 36 18.673 -4.305 5.541 1.00 0.00 H new ATOM 0 HD1 TYR A 36 20.591 -5.539 4.365 1.00 0.00 H new ATOM 0 HD2 TYR A 36 17.381 -3.815 2.178 1.00 0.00 H new ATOM 0 HE1 TYR A 36 21.939 -5.608 2.316 1.00 0.00 H new ATOM 0 HE2 TYR A 36 18.726 -3.880 0.139 1.00 0.00 H new ATOM 0 HH TYR A 36 21.927 -5.377 0.046 1.00 0.00 H new HETATM 241 N NH2 A 37 15.916 -5.537 6.796 1.00 0.00 N TER 244 NH2 A 37