USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 75 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 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.416 (180deg=-0.416) USER MOD Single : A 29 ASN : amide:sc= -1.71 K(o=-1.7,f=-5.4!) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 27 7.903 -1.918 -0.699 1.00 0.00 N ATOM 59 CA TYR A 27 8.055 -0.752 -1.625 1.00 0.00 C ATOM 60 C TYR A 27 9.033 0.202 -0.914 1.00 0.00 C ATOM 61 O TYR A 27 10.131 0.485 -1.361 1.00 0.00 O ATOM 62 CB TYR A 27 6.659 -0.084 -1.852 1.00 0.00 C ATOM 63 CG TYR A 27 6.767 0.985 -2.962 1.00 0.00 C ATOM 64 CD1 TYR A 27 7.529 2.131 -2.796 1.00 0.00 C ATOM 65 CD2 TYR A 27 6.100 0.804 -4.162 1.00 0.00 C ATOM 66 CE1 TYR A 27 7.619 3.065 -3.805 1.00 0.00 C ATOM 67 CE2 TYR A 27 6.193 1.743 -5.169 1.00 0.00 C ATOM 68 CZ TYR A 27 6.954 2.875 -4.993 1.00 0.00 C ATOM 69 OH TYR A 27 7.052 3.807 -6.001 1.00 0.00 O ATOM 0 HA TYR A 27 8.432 -1.033 -2.608 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.925 -0.840 -2.132 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.309 0.373 -0.926 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.057 2.293 -1.868 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.500 -0.082 -4.311 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.217 3.953 -3.661 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.666 1.588 -6.099 1.00 0.00 H new ATOM 0 HH TYR A 27 6.520 3.514 -6.770 1.00 0.00 H new ATOM 79 N LYS A 28 8.568 0.681 0.209 1.00 0.00 N ATOM 80 CA LYS A 28 9.354 1.623 1.066 1.00 0.00 C ATOM 81 C LYS A 28 10.822 1.140 1.165 1.00 0.00 C ATOM 82 O LYS A 28 11.786 1.829 0.885 1.00 0.00 O ATOM 83 CB LYS A 28 8.625 1.661 2.444 1.00 0.00 C ATOM 84 CG LYS A 28 9.250 2.581 3.533 1.00 0.00 C ATOM 85 CD LYS A 28 9.338 4.076 3.120 1.00 0.00 C ATOM 86 CE LYS A 28 10.563 4.320 2.235 1.00 0.00 C ATOM 87 NZ LYS A 28 11.752 3.828 2.995 1.00 0.00 N ATOM 0 H LYS A 28 7.646 0.452 0.581 1.00 0.00 H new ATOM 0 HA LYS A 28 9.403 2.631 0.654 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.596 1.979 2.277 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.585 0.645 2.837 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.659 2.501 4.445 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.251 2.220 3.769 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.433 4.365 2.585 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.396 4.702 4.010 1.00 0.00 H new ATOM 0 HE2 LYS A 28 10.465 3.792 1.286 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.666 5.380 2.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 12.611 3.975 2.428 1.00 0.00 H new ATOM 99 N ASN A 29 10.933 -0.101 1.556 1.00 0.00 N ATOM 100 CA ASN A 29 12.262 -0.784 1.728 1.00 0.00 C ATOM 101 C ASN A 29 13.294 -0.660 0.603 1.00 0.00 C ATOM 102 O ASN A 29 14.395 -1.149 0.729 1.00 0.00 O ATOM 103 CB ASN A 29 12.000 -2.290 2.004 1.00 0.00 C ATOM 104 CG ASN A 29 11.111 -2.871 0.902 1.00 0.00 C ATOM 105 OD1 ASN A 29 10.021 -2.387 0.689 1.00 0.00 O ATOM 106 ND2 ASN A 29 11.502 -3.882 0.184 1.00 0.00 N ATOM 0 H ASN A 29 10.132 -0.695 1.772 1.00 0.00 H new ATOM 0 HA ASN A 29 12.728 -0.249 2.555 1.00 0.00 H new ATOM 0 HB2 ASN A 29 12.945 -2.832 2.045 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.520 -2.413 2.975 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.894 -4.255 -0.545 1.00 0.00 H new ATOM 0 HD22 ASN A 29 12.417 -4.302 0.350 1.00 0.00 H new ATOM 113 N LEU A 30 12.893 -0.021 -0.448 1.00 0.00 N ATOM 114 CA LEU A 30 13.729 0.231 -1.676 1.00 0.00 C ATOM 115 C LEU A 30 14.192 1.672 -1.563 1.00 0.00 C ATOM 116 O LEU A 30 15.366 1.986 -1.621 1.00 0.00 O ATOM 117 CB LEU A 30 12.850 0.024 -2.903 1.00 0.00 C ATOM 118 CG LEU A 30 12.085 -1.289 -2.703 1.00 0.00 C ATOM 119 CD1 LEU A 30 11.089 -1.447 -3.846 1.00 0.00 C ATOM 120 CD2 LEU A 30 13.053 -2.490 -2.678 1.00 0.00 C ATOM 0 H LEU A 30 11.954 0.369 -0.522 1.00 0.00 H new ATOM 0 HA LEU A 30 14.585 -0.438 -1.763 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.157 0.857 -3.024 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.457 -0.020 -3.807 1.00 0.00 H new ATOM 0 HG LEU A 30 11.562 -1.261 -1.747 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.535 -2.377 -3.720 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.394 -0.607 -3.842 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.625 -1.470 -4.795 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.487 -3.411 -2.535 1.00 0.00 H new ATOM 0 HD22 LEU A 30 13.595 -2.540 -3.622 1.00 0.00 H new ATOM 0 HD23 LEU A 30 13.762 -2.369 -1.859 1.00 0.00 H new ATOM 132 N LEU A 31 13.224 2.533 -1.399 1.00 0.00 N ATOM 133 CA LEU A 31 13.534 3.985 -1.263 1.00 0.00 C ATOM 134 C LEU A 31 14.543 4.074 -0.119 1.00 0.00 C ATOM 135 O LEU A 31 15.407 4.929 -0.093 1.00 0.00 O ATOM 136 CB LEU A 31 12.274 4.761 -0.898 1.00 0.00 C ATOM 137 CG LEU A 31 11.177 4.646 -1.993 1.00 0.00 C ATOM 138 CD1 LEU A 31 9.958 5.471 -1.515 1.00 0.00 C ATOM 139 CD2 LEU A 31 11.683 5.254 -3.327 1.00 0.00 C ATOM 0 H LEU A 31 12.233 2.294 -1.353 1.00 0.00 H new ATOM 0 HA LEU A 31 13.921 4.406 -2.191 1.00 0.00 H new ATOM 0 HB2 LEU A 31 11.881 4.389 0.048 1.00 0.00 H new ATOM 0 HB3 LEU A 31 12.526 5.811 -0.747 1.00 0.00 H new ATOM 0 HG LEU A 31 10.921 3.599 -2.154 1.00 0.00 H new ATOM 0 HD11 LEU A 31 9.165 5.414 -2.261 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.596 5.070 -0.568 1.00 0.00 H new ATOM 0 HD13 LEU A 31 10.254 6.511 -1.379 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.905 5.167 -4.085 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.928 6.306 -3.178 1.00 0.00 H new ATOM 0 HD23 LEU A 31 12.573 4.718 -3.657 1.00 0.00 H new ATOM 151 N GLU A 32 14.402 3.151 0.803 1.00 0.00 N ATOM 152 CA GLU A 32 15.348 3.158 1.970 1.00 0.00 C ATOM 153 C GLU A 32 16.615 2.296 1.763 1.00 0.00 C ATOM 154 O GLU A 32 17.153 1.700 2.685 1.00 0.00 O ATOM 155 CB GLU A 32 14.566 2.680 3.230 1.00 0.00 C ATOM 156 CG GLU A 32 13.939 3.896 3.961 1.00 0.00 C ATOM 157 CD GLU A 32 12.828 4.559 3.148 1.00 0.00 C ATOM 158 OE1 GLU A 32 12.986 5.672 2.688 1.00 0.00 O ATOM 0 H GLU A 32 13.697 2.414 0.803 1.00 0.00 H new ATOM 0 HA GLU A 32 15.714 4.178 2.090 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.784 1.979 2.938 1.00 0.00 H new ATOM 0 HB3 GLU A 32 15.237 2.147 3.904 1.00 0.00 H new ATOM 0 HG2 GLU A 32 13.538 3.571 4.921 1.00 0.00 H new ATOM 0 HG3 GLU A 32 14.717 4.629 4.172 1.00 0.00 H new ATOM 165 N ARG A 33 17.042 2.229 0.531 1.00 0.00 N ATOM 166 CA ARG A 33 18.269 1.452 0.161 1.00 0.00 C ATOM 167 C ARG A 33 19.491 2.358 -0.080 1.00 0.00 C ATOM 168 O ARG A 33 20.428 2.293 0.691 1.00 0.00 O ATOM 169 CB ARG A 33 17.889 0.595 -1.077 1.00 0.00 C ATOM 170 CG ARG A 33 16.805 -0.441 -0.694 1.00 0.00 C ATOM 171 CD ARG A 33 17.235 -1.445 0.410 1.00 0.00 C ATOM 172 NE ARG A 33 17.060 -0.801 1.766 1.00 0.00 N ATOM 173 CZ ARG A 33 16.398 -1.325 2.766 1.00 0.00 C ATOM 174 NH1 ARG A 33 15.820 -2.482 2.647 1.00 0.00 N ATOM 175 NH2 ARG A 33 16.338 -0.645 3.874 1.00 0.00 N ATOM 0 H ARG A 33 16.584 2.690 -0.255 1.00 0.00 H new ATOM 0 HA ARG A 33 18.583 0.807 0.982 1.00 0.00 H new ATOM 0 HB2 ARG A 33 17.521 1.239 -1.876 1.00 0.00 H new ATOM 0 HB3 ARG A 33 18.772 0.084 -1.460 1.00 0.00 H new ATOM 0 HG2 ARG A 33 15.915 0.091 -0.357 1.00 0.00 H new ATOM 0 HG3 ARG A 33 16.523 -1.000 -1.586 1.00 0.00 H new ATOM 0 HD2 ARG A 33 16.635 -2.353 0.346 1.00 0.00 H new ATOM 0 HD3 ARG A 33 18.275 -1.739 0.266 1.00 0.00 H new ATOM 0 HE ARG A 33 17.491 0.112 1.913 1.00 0.00 H new ATOM 0 HH11 ARG A 33 15.879 -2.993 1.766 1.00 0.00 H new ATOM 0 HH12 ARG A 33 15.307 -2.879 3.434 1.00 0.00 H new ATOM 0 HH21 ARG A 33 16.798 0.263 3.941 1.00 0.00 H new ATOM 0 HH22 ARG A 33 15.831 -1.020 4.676 1.00 0.00 H new ATOM 189 N GLN A 34 19.425 3.172 -1.110 1.00 0.00 N ATOM 190 CA GLN A 34 20.514 4.135 -1.532 1.00 0.00 C ATOM 191 C GLN A 34 21.517 4.415 -0.407 1.00 0.00 C ATOM 192 O GLN A 34 22.689 4.107 -0.497 1.00 0.00 O ATOM 193 CB GLN A 34 19.856 5.471 -1.979 1.00 0.00 C ATOM 194 CG GLN A 34 18.830 5.261 -3.126 1.00 0.00 C ATOM 195 CD GLN A 34 17.908 6.484 -3.158 1.00 0.00 C ATOM 196 OE1 GLN A 34 18.319 7.587 -3.440 1.00 0.00 O ATOM 197 NE2 GLN A 34 16.651 6.342 -2.867 1.00 0.00 N ATOM 0 H GLN A 34 18.607 3.212 -1.717 1.00 0.00 H new ATOM 0 HA GLN A 34 21.066 3.676 -2.352 1.00 0.00 H new ATOM 0 HB2 GLN A 34 19.357 5.932 -1.127 1.00 0.00 H new ATOM 0 HB3 GLN A 34 20.630 6.164 -2.308 1.00 0.00 H new ATOM 0 HG2 GLN A 34 19.343 5.144 -4.081 1.00 0.00 H new ATOM 0 HG3 GLN A 34 18.253 4.351 -2.961 1.00 0.00 H new ATOM 0 HE21 GLN A 34 16.284 5.421 -2.627 1.00 0.00 H new ATOM 0 HE22 GLN A 34 16.030 7.151 -2.879 1.00 0.00 H new