USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 98 hydrogens (43 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 6 DTR HN2 : A 6 DTR N : A 5 GLU C :(H bumps) USER MOD NoAdj-H: A 6 DTR H : A 6 DTR N : A 5 GLU C :(H bumps) USER MOD NoAdj-H: A 7 IAM HN2 : A 7 IAM N : A 6 DTR C :(H bumps) USER MOD NoAdj-H: A 7 IAM H : A 7 IAM N : A 6 DTR C :(H bumps) USER MOD NoAdj-H: A 10 HHK H2 : A 10 HHK N : A 9 PHE C :(H bumps) USER MOD Single : A 1 TYR N :NH3+ 157:sc= 0.991 (180deg=0.555) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot -170:sc= -1.72 USER MOD Single : A 11 SER OG : rot -165:sc= -3.94! USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 6.729 -8.970 -0.781 1.00 0.00 N ATOM 2 CA TYR A 1 6.332 -8.185 0.374 1.00 0.00 C ATOM 3 C TYR A 1 4.876 -7.730 0.255 1.00 0.00 C ATOM 4 O TYR A 1 4.200 -8.051 -0.722 1.00 0.00 O ATOM 5 CB TYR A 1 7.240 -6.953 0.377 1.00 0.00 C ATOM 6 CG TYR A 1 8.707 -7.262 0.687 1.00 0.00 C ATOM 7 CD1 TYR A 1 9.509 -7.834 -0.278 1.00 0.00 C ATOM 8 CD2 TYR A 1 9.227 -6.966 1.931 1.00 0.00 C ATOM 9 CE1 TYR A 1 10.888 -8.124 0.012 1.00 0.00 C ATOM 10 CE2 TYR A 1 10.606 -7.256 2.221 1.00 0.00 C ATOM 11 CZ TYR A 1 11.370 -7.821 1.248 1.00 0.00 C ATOM 12 OH TYR A 1 12.673 -8.096 1.522 1.00 0.00 O ATOM 0 H1 TYR A 1 7.763 -8.938 -0.884 1.00 0.00 H new ATOM 0 H2 TYR A 1 6.424 -9.956 -0.652 1.00 0.00 H new ATOM 0 H3 TYR A 1 6.284 -8.579 -1.636 1.00 0.00 H new ATOM 0 HA TYR A 1 6.421 -8.774 1.287 1.00 0.00 H new ATOM 0 HB2 TYR A 1 7.180 -6.467 -0.597 1.00 0.00 H new ATOM 0 HB3 TYR A 1 6.866 -6.240 1.112 1.00 0.00 H new ATOM 0 HD1 TYR A 1 9.102 -8.064 -1.251 1.00 0.00 H new ATOM 0 HD2 TYR A 1 8.599 -6.517 2.686 1.00 0.00 H new ATOM 0 HE1 TYR A 1 11.527 -8.572 -0.735 1.00 0.00 H new ATOM 0 HE2 TYR A 1 11.025 -7.030 3.190 1.00 0.00 H new ATOM 0 HH TYR A 1 12.878 -7.826 2.441 1.00 0.00 H new ATOM 21 N CYS A 2 4.435 -6.991 1.262 1.00 0.00 N ATOM 22 CA CYS A 2 3.073 -6.489 1.282 1.00 0.00 C ATOM 23 C CYS A 2 3.052 -5.125 0.592 1.00 0.00 C ATOM 24 O CYS A 2 2.802 -5.037 -0.611 1.00 0.00 O ATOM 25 CB CYS A 2 2.517 -6.415 2.706 1.00 0.00 C ATOM 26 SG CYS A 2 1.207 -7.636 3.084 1.00 0.00 S ATOM 0 H CYS A 2 4.998 -6.728 2.071 1.00 0.00 H new ATOM 0 HA CYS A 2 2.423 -7.178 0.743 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.338 -6.555 3.409 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.120 -5.414 2.874 1.00 0.00 H new ATOM 30 N LYS A 3 3.319 -4.094 1.378 1.00 0.00 N ATOM 31 CA LYS A 3 3.335 -2.738 0.857 1.00 0.00 C ATOM 32 C LYS A 3 1.909 -2.185 0.842 1.00 0.00 C ATOM 33 O LYS A 3 1.041 -2.713 0.149 1.00 0.00 O ATOM 34 CB LYS A 3 4.025 -2.697 -0.508 1.00 0.00 C ATOM 35 CG LYS A 3 4.609 -1.311 -0.787 1.00 0.00 C ATOM 36 CD LYS A 3 4.353 -0.887 -2.236 1.00 0.00 C ATOM 37 CE LYS A 3 3.711 0.500 -2.296 1.00 0.00 C ATOM 38 NZ LYS A 3 3.212 0.781 -3.659 1.00 0.00 N ATOM 0 H LYS A 3 3.526 -4.170 2.374 1.00 0.00 H new ATOM 0 HA LYS A 3 3.922 -2.088 1.505 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.819 -3.443 -0.540 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.310 -2.958 -1.288 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.166 -0.583 -0.108 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.681 -1.318 -0.591 1.00 0.00 H new ATOM 0 HD2 LYS A 3 5.293 -0.881 -2.788 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.702 -1.614 -2.722 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.889 0.558 -1.582 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.439 1.257 -2.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.779 1.726 -3.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.004 0.746 -4.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.502 0.069 -3.922 1.00 0.00 H new ATOM 47 N PHE A 4 1.710 -1.129 1.617 1.00 0.00 N ATOM 48 CA PHE A 4 0.403 -0.498 1.702 1.00 0.00 C ATOM 49 C PHE A 4 0.105 0.318 0.443 1.00 0.00 C ATOM 50 O PHE A 4 -0.496 -0.189 -0.504 1.00 0.00 O ATOM 51 CB PHE A 4 0.438 0.441 2.908 1.00 0.00 C ATOM 52 CG PHE A 4 0.330 -0.272 4.256 1.00 0.00 C ATOM 53 CD1 PHE A 4 -0.730 -1.084 4.515 1.00 0.00 C ATOM 54 CD2 PHE A 4 1.296 -0.097 5.198 1.00 0.00 C ATOM 55 CE1 PHE A 4 -0.830 -1.747 5.766 1.00 0.00 C ATOM 56 CE2 PHE A 4 1.197 -0.761 6.450 1.00 0.00 C ATOM 57 CZ PHE A 4 0.135 -1.572 6.709 1.00 0.00 C ATOM 0 H PHE A 4 2.432 -0.694 2.192 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.372 -1.258 1.801 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.366 1.012 2.884 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.379 1.157 2.821 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.497 -1.224 3.768 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.139 0.547 4.994 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.673 -2.391 5.970 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.965 -0.622 7.197 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.058 -2.076 7.661 1.00 0.00 H new ATOM 66 N GLU A 5 0.540 1.570 0.472 1.00 0.00 N ATOM 67 CA GLU A 5 0.326 2.461 -0.655 1.00 0.00 C ATOM 68 C GLU A 5 0.586 3.912 -0.242 1.00 0.00 C ATOM 69 O GLU A 5 1.024 4.173 0.878 1.00 0.00 O ATOM 70 CB GLU A 5 -1.084 2.299 -1.226 1.00 0.00 C ATOM 71 CG GLU A 5 -1.040 1.702 -2.635 1.00 0.00 C ATOM 72 CD GLU A 5 -1.174 0.181 -2.591 1.00 0.00 C ATOM 73 OE1 GLU A 5 -0.232 -0.536 -2.963 1.00 0.00 O ATOM 0 H GLU A 5 1.039 1.987 1.258 1.00 0.00 H new ATOM 0 HA GLU A 5 1.033 2.194 -1.441 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.673 1.655 -0.573 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.583 3.268 -1.253 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.844 2.124 -3.238 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.102 1.974 -3.120 1.00 0.00 H new HETATM 80 N DTR A 6 0.306 4.817 -1.167 1.00 0.00 N HETATM 81 CA DTR A 6 0.504 6.233 -0.912 1.00 0.00 C HETATM 82 CB DTR A 6 1.993 6.458 -0.645 1.00 0.00 C HETATM 83 CG DTR A 6 2.889 6.207 -1.860 1.00 0.00 C HETATM 84 CD1 DTR A 6 3.255 5.029 -2.386 1.00 0.00 C HETATM 85 NE1 DTR A 6 4.072 5.199 -3.485 1.00 0.00 N HETATM 86 CE2 DTR A 6 4.239 6.566 -3.671 1.00 0.00 C HETATM 87 CZ2 DTR A 6 4.977 7.246 -4.647 1.00 0.00 C HETATM 88 CH2 DTR A 6 4.956 8.644 -4.582 1.00 0.00 C HETATM 89 CZ3 DTR A 6 4.227 9.276 -3.582 1.00 0.00 C HETATM 90 CE3 DTR A 6 3.485 8.611 -2.599 1.00 0.00 C HETATM 91 CD2 DTR A 6 3.521 7.208 -2.685 1.00 0.00 C HETATM 92 C DTR A 6 -0.313 6.611 0.326 1.00 0.00 C HETATM 93 O DTR A 6 0.235 7.113 1.306 1.00 0.00 O HETATM 0 HZ3 DTR A 6 4.233 10.366 -3.562 1.00 0.00 H new HETATM 0 HZ2 DTR A 6 5.538 6.715 -5.416 1.00 0.00 H new HETATM 0 HH2 DTR A 6 5.509 9.234 -5.313 1.00 0.00 H new HETATM 0 HE3 DTR A 6 2.924 9.139 -1.828 1.00 0.00 H new HETATM 0 HE1 DTR A 6 4.478 4.458 -4.056 1.00 0.00 H new HETATM 0 HD1 DTR A 6 2.946 4.060 -1.995 1.00 0.00 H new HETATM 0 HB3 DTR A 6 2.140 7.483 -0.304 1.00 0.00 H new HETATM 0 HB2 DTR A 6 2.309 5.804 0.168 1.00 0.00 H new HETATM 0 HA DTR A 6 0.186 6.842 -1.758 1.00 0.00 H new HETATM 104 N IAM A 7 -1.610 6.350 0.241 1.00 0.00 N HETATM 105 CA IAM A 7 -2.506 6.656 1.342 1.00 0.00 C HETATM 106 CB IAM A 7 -3.520 7.680 0.824 1.00 0.00 C HETATM 107 CG IAM A 7 -3.879 7.505 -0.653 1.00 0.00 C HETATM 108 CD1 IAM A 7 -3.199 8.198 -1.605 1.00 0.00 C HETATM 109 CE1 IAM A 7 -3.532 8.037 -2.977 1.00 0.00 C HETATM 110 CZ IAM A 7 -4.533 7.189 -3.337 1.00 0.00 C HETATM 111 CE2 IAM A 7 -5.213 6.495 -2.385 1.00 0.00 C HETATM 112 CD2 IAM A 7 -4.879 6.657 -1.014 1.00 0.00 C HETATM 113 CT IAM A 7 -4.893 7.012 -4.823 1.00 0.00 C HETATM 114 NH IAM A 7 -6.355 7.161 -4.993 1.00 0.00 N HETATM 115 CI IAM A 7 -7.068 6.347 -6.002 1.00 0.00 C HETATM 116 CK1 IAM A 7 -8.587 6.541 -5.839 1.00 0.00 C HETATM 117 CK2 IAM A 7 -6.719 4.857 -5.834 1.00 0.00 C HETATM 118 C IAM A 7 -3.255 5.405 1.803 1.00 0.00 C HETATM 119 O IAM A 7 -3.444 5.195 2.999 1.00 0.00 O HETATM 0 HK23 IAM A 7 -5.645 4.718 -5.961 1.00 0.00 H new HETATM 0 HK22 IAM A 7 -7.013 4.525 -4.838 1.00 0.00 H new HETATM 0 HK21 IAM A 7 -7.252 4.272 -6.584 1.00 0.00 H new HETATM 0 HK13 IAM A 7 -8.889 6.227 -4.840 1.00 0.00 H new HETATM 0 HK12 IAM A 7 -8.837 7.593 -5.979 1.00 0.00 H new HETATM 0 HK11 IAM A 7 -9.112 5.941 -6.582 1.00 0.00 H new HETATM 0 HT2 IAM A 7 -4.368 7.752 -5.427 1.00 0.00 H new HETATM 0 HT1 IAM A 7 -4.573 6.030 -5.172 1.00 0.00 H new HETATM 0 HI IAM A 7 -6.760 6.670 -6.996 1.00 0.00 H new HETATM 0 HH IAM A 7 -6.871 7.824 -4.415 1.00 0.00 H new HETATM 0 HE2 IAM A 7 -6.014 5.815 -2.674 1.00 0.00 H new HETATM 0 HE1 IAM A 7 -2.986 8.592 -3.740 1.00 0.00 H new HETATM 0 HD2 IAM A 7 -5.424 6.101 -0.251 1.00 0.00 H new HETATM 0 HD1 IAM A 7 -2.398 8.878 -1.315 1.00 0.00 H new HETATM 0 HB1 IAM A 7 -4.430 7.609 1.420 1.00 0.00 H new HETATM 0 HB IAM A 7 -3.118 8.682 0.974 1.00 0.00 H new HETATM 0 HA IAM A 7 -1.936 7.039 2.189 1.00 0.00 H new ATOM 138 N THR A 8 -3.662 4.605 0.827 1.00 0.00 N ATOM 139 CA THR A 8 -4.385 3.379 1.119 1.00 0.00 C ATOM 140 C THR A 8 -3.527 2.443 1.975 1.00 0.00 C ATOM 141 O THR A 8 -2.462 2.833 2.450 1.00 0.00 O ATOM 142 CB THR A 8 -4.817 2.758 -0.212 1.00 0.00 C ATOM 143 OG1 THR A 8 -3.761 3.092 -1.109 1.00 0.00 O ATOM 144 CG2 THR A 8 -6.044 3.447 -0.808 1.00 0.00 C ATOM 0 H THR A 8 -3.505 4.782 -0.165 1.00 0.00 H new ATOM 0 HA THR A 8 -5.280 3.579 1.709 1.00 0.00 H new ATOM 0 HB THR A 8 -5.031 1.699 -0.066 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.027 2.869 -2.025 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.308 2.968 -1.751 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.880 3.366 -0.113 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.820 4.499 -0.986 1.00 0.00 H new ATOM 152 N PHE A 9 -4.027 1.228 2.147 1.00 0.00 N ATOM 153 CA PHE A 9 -3.320 0.236 2.940 1.00 0.00 C ATOM 154 C PHE A 9 -3.590 -1.177 2.415 1.00 0.00 C ATOM 155 O PHE A 9 -3.581 -2.139 3.181 1.00 0.00 O ATOM 156 CB PHE A 9 -3.851 0.345 4.371 1.00 0.00 C ATOM 157 CG PHE A 9 -2.759 0.535 5.425 1.00 0.00 C ATOM 158 CD1 PHE A 9 -1.698 1.345 5.168 1.00 0.00 C ATOM 159 CD2 PHE A 9 -2.849 -0.109 6.620 1.00 0.00 C ATOM 160 CE1 PHE A 9 -0.686 1.523 6.148 1.00 0.00 C ATOM 161 CE2 PHE A 9 -1.836 0.067 7.600 1.00 0.00 C ATOM 162 CZ PHE A 9 -0.777 0.878 7.343 1.00 0.00 C ATOM 0 H PHE A 9 -4.911 0.908 1.752 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.246 0.416 2.890 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.546 1.183 4.427 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.418 -0.556 4.607 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.625 1.853 4.218 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.691 -0.754 6.824 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.155 2.170 5.945 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.908 -0.444 8.549 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.006 1.011 8.088 1.00 0.00 H new HETATM 171 N HHK A 10 -3.819 -1.256 1.113 1.00 0.00 N HETATM 172 CA HHK A 10 -4.090 -2.533 0.477 1.00 0.00 C HETATM 173 CB HHK A 10 -4.618 -2.324 -0.945 1.00 0.00 C HETATM 174 CG HHK A 10 -6.135 -2.520 -1.000 1.00 0.00 C HETATM 175 CD HHK A 10 -6.824 -1.296 -1.608 1.00 0.00 C HETATM 176 CE HHK A 10 -6.148 -0.880 -2.916 1.00 0.00 C HETATM 177 CZ HHK A 10 -5.356 0.422 -2.703 1.00 0.00 C HETATM 178 CT HHK A 10 -4.103 0.415 -3.597 1.00 0.00 C HETATM 179 NH HHK A 10 -3.123 -0.555 -3.063 1.00 0.00 N HETATM 180 C HHK A 10 -2.836 -3.408 0.543 1.00 0.00 C HETATM 181 O HHK A 10 -2.123 -3.553 -0.449 1.00 0.00 O HETATM 0 HZ3 HHK A 10 -5.981 1.283 -2.941 1.00 0.00 H new HETATM 0 HZ2 HHK A 10 -5.068 0.517 -1.656 1.00 0.00 H new HETATM 0 HT2 HHK A 10 -3.663 1.411 -3.632 1.00 0.00 H new HETATM 0 HT1 HHK A 10 -4.374 0.150 -4.619 1.00 0.00 H new HETATM 0 HH2 HHK A 10 -2.229 -0.689 -3.535 1.00 0.00 H new HETATM 0 HH1 HHK A 10 -3.341 -1.090 -2.222 1.00 0.00 H new HETATM 0 HG3 HHK A 10 -6.370 -3.405 -1.591 1.00 0.00 H new HETATM 0 HG2 HHK A 10 -6.519 -2.697 0.005 1.00 0.00 H new HETATM 0 HE3 HHK A 10 -5.480 -1.671 -3.258 1.00 0.00 H new HETATM 0 HE2 HHK A 10 -6.898 -0.737 -3.694 1.00 0.00 H new HETATM 0 HD3 HHK A 10 -7.875 -1.520 -1.793 1.00 0.00 H new HETATM 0 HD2 HHK A 10 -6.794 -0.468 -0.900 1.00 0.00 H new HETATM 0 HB3 HHK A 10 -4.365 -1.321 -1.287 1.00 0.00 H new HETATM 0 HB2 HHK A 10 -4.132 -3.025 -1.624 1.00 0.00 H new HETATM 0 HA HHK A 10 -4.879 -3.063 1.011 1.00 0.00 H new HETATM 0 H HHK A 10 -3.987 -0.387 0.605 1.00 0.00 H new ATOM 197 N SER A 11 -2.605 -3.965 1.723 1.00 0.00 N ATOM 198 CA SER A 11 -1.450 -4.820 1.931 1.00 0.00 C ATOM 199 C SER A 11 -1.745 -6.233 1.422 1.00 0.00 C ATOM 200 O SER A 11 -2.894 -6.672 1.429 1.00 0.00 O ATOM 201 CB SER A 11 -1.052 -4.861 3.409 1.00 0.00 C ATOM 202 OG SER A 11 -1.097 -3.568 4.009 1.00 0.00 O ATOM 0 H SER A 11 -3.198 -3.841 2.544 1.00 0.00 H new ATOM 0 HA SER A 11 -0.613 -4.405 1.369 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.721 -5.534 3.946 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.046 -5.270 3.503 1.00 0.00 H new ATOM 0 HG SER A 11 -0.612 -3.585 4.861 1.00 0.00 H new ATOM 207 N CYS A 12 -0.687 -6.906 0.994 1.00 0.00 N ATOM 208 CA CYS A 12 -0.819 -8.261 0.484 1.00 0.00 C ATOM 209 C CYS A 12 -1.767 -9.032 1.404 1.00 0.00 C ATOM 210 O CYS A 12 -2.234 -10.114 1.054 1.00 0.00 O ATOM 211 CB CYS A 12 0.541 -8.952 0.356 1.00 0.00 C ATOM 212 SG CYS A 12 1.406 -9.241 1.942 1.00 0.00 S ATOM 0 H CYS A 12 0.265 -6.539 0.990 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.236 -8.234 -0.523 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.401 -9.910 -0.145 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.181 -8.347 -0.286 1.00 0.00 H new TER 216 CYS A 12