USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 106 hydrogens (40 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 7 IAM H : A 7 IAM N : A 6 DTR C :(H bumps) USER MOD NoAdj-H: A 10 193 HN2 : A 10 193 N : A 9 PHE C :(H bumps) USER MOD NoAdj-H: A 10 193 H : A 10 193 N : A 9 PHE C :(H bumps) USER MOD Single : A 1 TYR N :NH3+ -169:sc= 1.11 (180deg=0.991) 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 180:sc= 0 USER MOD Single : A 11 SER OG : rot 36:sc= -1.91 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 2.313 -9.986 5.058 1.00 0.00 N ATOM 2 CA TYR A 1 2.824 -9.584 3.760 1.00 0.00 C ATOM 3 C TYR A 1 1.985 -8.450 3.169 1.00 0.00 C ATOM 4 O TYR A 1 1.564 -8.520 2.015 1.00 0.00 O ATOM 5 CB TYR A 1 2.705 -10.813 2.858 1.00 0.00 C ATOM 6 CG TYR A 1 1.455 -11.657 3.117 1.00 0.00 C ATOM 7 CD1 TYR A 1 0.212 -11.058 3.143 1.00 0.00 C ATOM 8 CD2 TYR A 1 1.570 -13.016 3.326 1.00 0.00 C ATOM 9 CE1 TYR A 1 -0.965 -11.851 3.387 1.00 0.00 C ATOM 10 CE2 TYR A 1 0.393 -13.810 3.570 1.00 0.00 C ATOM 11 CZ TYR A 1 -0.815 -13.188 3.589 1.00 0.00 C ATOM 12 OH TYR A 1 -1.927 -13.938 3.819 1.00 0.00 O ATOM 0 H1 TYR A 1 2.997 -10.619 5.520 1.00 0.00 H new ATOM 0 H2 TYR A 1 2.167 -9.143 5.650 1.00 0.00 H new ATOM 0 H3 TYR A 1 1.409 -10.485 4.936 1.00 0.00 H new ATOM 0 HA TYR A 1 3.851 -9.228 3.846 1.00 0.00 H new ATOM 0 HB2 TYR A 1 2.702 -10.488 1.817 1.00 0.00 H new ATOM 0 HB3 TYR A 1 3.588 -11.438 2.995 1.00 0.00 H new ATOM 0 HD1 TYR A 1 0.122 -9.994 2.980 1.00 0.00 H new ATOM 0 HD2 TYR A 1 2.543 -13.485 3.307 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -1.944 -11.395 3.409 1.00 0.00 H new ATOM 0 HE2 TYR A 1 0.469 -14.875 3.734 1.00 0.00 H new ATOM 0 HH TYR A 1 -1.669 -14.875 3.944 1.00 0.00 H new ATOM 23 N CYS A 2 1.765 -7.430 3.985 1.00 0.00 N ATOM 24 CA CYS A 2 0.981 -6.283 3.558 1.00 0.00 C ATOM 25 C CYS A 2 1.809 -5.486 2.548 1.00 0.00 C ATOM 26 O CYS A 2 3.037 -5.502 2.597 1.00 0.00 O ATOM 27 CB CYS A 2 0.546 -5.422 4.746 1.00 0.00 C ATOM 28 SG CYS A 2 -0.872 -6.082 5.696 1.00 0.00 S ATOM 0 H CYS A 2 2.116 -7.374 4.941 1.00 0.00 H new ATOM 0 HA CYS A 2 0.060 -6.623 3.084 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.394 -5.304 5.421 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.289 -4.428 4.381 1.00 0.00 H new ATOM 33 N LYS A 3 1.101 -4.810 1.654 1.00 0.00 N ATOM 34 CA LYS A 3 1.756 -4.010 0.633 1.00 0.00 C ATOM 35 C LYS A 3 1.100 -2.628 0.577 1.00 0.00 C ATOM 36 O LYS A 3 -0.084 -2.486 0.877 1.00 0.00 O ATOM 37 CB LYS A 3 1.752 -4.746 -0.709 1.00 0.00 C ATOM 38 CG LYS A 3 2.726 -5.928 -0.689 1.00 0.00 C ATOM 39 CD LYS A 3 2.890 -6.525 -2.087 1.00 0.00 C ATOM 40 CE LYS A 3 2.091 -7.823 -2.227 1.00 0.00 C ATOM 41 NZ LYS A 3 2.966 -8.923 -2.687 1.00 0.00 N ATOM 0 H LYS A 3 0.082 -4.800 1.616 1.00 0.00 H new ATOM 0 HA LYS A 3 2.806 -3.857 0.884 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.746 -5.103 -0.929 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.027 -4.056 -1.507 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.695 -5.599 -0.314 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.362 -6.693 -0.003 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.556 -5.806 -2.835 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.945 -6.720 -2.281 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.641 -8.085 -1.269 1.00 0.00 H new ATOM 0 HE3 LYS A 3 1.274 -7.680 -2.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.408 -9.796 -2.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.376 -8.678 -3.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 3.730 -9.070 -1.997 1.00 0.00 H new ATOM 54 N PHE A 4 1.900 -1.645 0.190 1.00 0.00 N ATOM 55 CA PHE A 4 1.412 -0.280 0.091 1.00 0.00 C ATOM 56 C PHE A 4 1.422 0.202 -1.361 1.00 0.00 C ATOM 57 O PHE A 4 1.909 -0.498 -2.247 1.00 0.00 O ATOM 58 CB PHE A 4 2.362 0.594 0.913 1.00 0.00 C ATOM 59 CG PHE A 4 2.618 0.074 2.330 1.00 0.00 C ATOM 60 CD1 PHE A 4 3.516 -0.925 2.535 1.00 0.00 C ATOM 61 CD2 PHE A 4 1.949 0.615 3.382 1.00 0.00 C ATOM 62 CE1 PHE A 4 3.755 -1.406 3.850 1.00 0.00 C ATOM 63 CE2 PHE A 4 2.186 0.134 4.698 1.00 0.00 C ATOM 64 CZ PHE A 4 3.085 -0.865 4.902 1.00 0.00 C ATOM 0 H PHE A 4 2.882 -1.767 -0.058 1.00 0.00 H new ATOM 0 HA PHE A 4 0.387 -0.223 0.457 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.314 0.671 0.388 1.00 0.00 H new ATOM 0 HB3 PHE A 4 1.950 1.601 0.976 1.00 0.00 H new ATOM 0 HD1 PHE A 4 4.048 -1.353 1.698 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.237 1.411 3.218 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.468 -2.200 4.014 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.653 0.561 5.534 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.267 -1.230 5.902 1.00 0.00 H new ATOM 74 N GLU A 5 0.879 1.394 -1.558 1.00 0.00 N ATOM 75 CA GLU A 5 0.818 1.977 -2.888 1.00 0.00 C ATOM 76 C GLU A 5 0.599 3.489 -2.795 1.00 0.00 C ATOM 77 O GLU A 5 -0.103 4.069 -3.621 1.00 0.00 O ATOM 78 CB GLU A 5 -0.290 1.299 -3.741 1.00 0.00 C ATOM 79 CG GLU A 5 0.059 0.947 -5.224 1.00 0.00 C ATOM 80 CD GLU A 5 0.445 -0.496 -5.557 1.00 0.00 C ATOM 81 OE1 GLU A 5 0.704 -0.871 -6.693 1.00 0.00 O ATOM 0 H GLU A 5 0.477 1.972 -0.820 1.00 0.00 H new ATOM 0 HA GLU A 5 1.771 1.801 -3.388 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -0.587 0.379 -3.237 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.160 1.955 -3.746 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.801 1.211 -5.839 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.882 1.591 -5.533 1.00 0.00 H new HETATM 88 N DTR A 6 1.214 4.082 -1.782 1.00 0.00 N HETATM 89 CA DTR A 6 1.095 5.513 -1.571 1.00 0.00 C HETATM 90 CB DTR A 6 2.046 5.861 -0.422 1.00 0.00 C HETATM 91 CG DTR A 6 3.392 6.426 -0.877 1.00 0.00 C HETATM 92 CD1 DTR A 6 4.566 5.788 -0.971 1.00 0.00 C HETATM 93 NE1 DTR A 6 5.565 6.627 -1.422 1.00 0.00 N HETATM 94 CE2 DTR A 6 4.993 7.878 -1.629 1.00 0.00 C HETATM 95 CZ2 DTR A 6 5.587 9.063 -2.082 1.00 0.00 C HETATM 96 CH2 DTR A 6 4.749 10.178 -2.192 1.00 0.00 C HETATM 97 CZ3 DTR A 6 3.404 10.063 -1.857 1.00 0.00 C HETATM 98 CE3 DTR A 6 2.794 8.887 -1.404 1.00 0.00 C HETATM 99 CD2 DTR A 6 3.657 7.781 -1.302 1.00 0.00 C HETATM 100 C DTR A 6 -0.369 5.825 -1.253 1.00 0.00 C HETATM 101 O DTR A 6 -0.861 5.484 -0.176 1.00 0.00 O HETATM 0 HZ3 DTR A 6 2.780 10.952 -1.954 1.00 0.00 H new HETATM 0 HZ2 DTR A 6 6.646 9.114 -2.335 1.00 0.00 H new HETATM 0 HH2 DTR A 6 5.148 11.131 -2.538 1.00 0.00 H new HETATM 0 HE3 DTR A 6 1.735 8.833 -1.151 1.00 0.00 H new HETATM 0 HE1 DTR A 6 6.542 6.376 -1.575 1.00 0.00 H new HETATM 0 HD1 DTR A 6 4.714 4.737 -0.722 1.00 0.00 H new HETATM 0 HB3 DTR A 6 1.561 6.587 0.230 1.00 0.00 H new HETATM 0 HB2 DTR A 6 2.222 4.965 0.174 1.00 0.00 H new HETATM 0 HA DTR A 6 1.367 6.108 -2.443 1.00 0.00 H new HETATM 0 H DTR A 6 1.849 3.532 -1.203 1.00 0.00 H new HETATM 112 N IAM A 7 -1.025 6.470 -2.206 1.00 0.00 N HETATM 113 CA IAM A 7 -2.422 6.832 -2.040 1.00 0.00 C HETATM 114 CB IAM A 7 -2.625 8.174 -2.745 1.00 0.00 C HETATM 115 CG IAM A 7 -2.593 9.382 -1.806 1.00 0.00 C HETATM 116 CD1 IAM A 7 -3.321 9.368 -0.657 1.00 0.00 C HETATM 117 CE1 IAM A 7 -3.292 10.489 0.214 1.00 0.00 C HETATM 118 CZ IAM A 7 -2.538 11.576 -0.100 1.00 0.00 C HETATM 119 CE2 IAM A 7 -1.809 11.589 -1.249 1.00 0.00 C HETATM 120 CD2 IAM A 7 -1.839 10.467 -2.121 1.00 0.00 C HETATM 121 CT IAM A 7 -2.504 12.789 0.846 1.00 0.00 C HETATM 122 NH IAM A 7 -2.378 12.319 2.243 1.00 0.00 N HETATM 123 CI IAM A 7 -1.159 11.602 2.675 1.00 0.00 C HETATM 124 CK1 IAM A 7 -0.957 11.798 4.189 1.00 0.00 C HETATM 125 CK2 IAM A 7 0.059 12.156 1.916 1.00 0.00 C HETATM 126 C IAM A 7 -3.338 5.788 -2.681 1.00 0.00 C HETATM 127 O IAM A 7 -4.549 5.984 -2.762 1.00 0.00 O HETATM 0 HK23 IAM A 7 -0.085 12.015 0.845 1.00 0.00 H new HETATM 0 HK22 IAM A 7 0.168 13.219 2.130 1.00 0.00 H new HETATM 0 HK21 IAM A 7 0.957 11.627 2.235 1.00 0.00 H new HETATM 0 HK13 IAM A 7 -0.850 12.861 4.407 1.00 0.00 H new HETATM 0 HK12 IAM A 7 -1.820 11.403 4.725 1.00 0.00 H new HETATM 0 HK11 IAM A 7 -0.059 11.270 4.508 1.00 0.00 H new HETATM 0 HT2 IAM A 7 -1.666 13.439 0.592 1.00 0.00 H new HETATM 0 HT1 IAM A 7 -3.412 13.380 0.730 1.00 0.00 H new HETATM 0 HN2 IAM A 7 -0.396 7.086 -2.721 1.00 0.00 H new HETATM 0 HI IAM A 7 -1.267 10.539 2.459 1.00 0.00 H new HETATM 0 HH IAM A 7 -3.132 12.490 2.908 1.00 0.00 H new HETATM 0 HE2 IAM A 7 -1.203 12.459 -1.500 1.00 0.00 H new HETATM 0 HE1 IAM A 7 -3.875 10.478 1.135 1.00 0.00 H new HETATM 0 HD2 IAM A 7 -1.257 10.477 -3.043 1.00 0.00 H new HETATM 0 HD1 IAM A 7 -3.926 8.497 -0.405 1.00 0.00 H new HETATM 0 HB1 IAM A 7 -1.851 8.295 -3.503 1.00 0.00 H new HETATM 0 HB IAM A 7 -3.582 8.158 -3.267 1.00 0.00 H new HETATM 0 HA IAM A 7 -2.667 6.890 -0.980 1.00 0.00 H new ATOM 146 N THR A 8 -2.724 4.700 -3.123 1.00 0.00 N ATOM 147 CA THR A 8 -3.469 3.625 -3.756 1.00 0.00 C ATOM 148 C THR A 8 -3.374 2.348 -2.921 1.00 0.00 C ATOM 149 O THR A 8 -3.895 1.304 -3.314 1.00 0.00 O ATOM 150 CB THR A 8 -2.940 3.459 -5.182 1.00 0.00 C ATOM 151 OG1 THR A 8 -3.584 4.496 -5.917 1.00 0.00 O ATOM 152 CG2 THR A 8 -3.432 2.172 -5.845 1.00 0.00 C ATOM 0 H THR A 8 -1.719 4.540 -3.055 1.00 0.00 H new ATOM 0 HA THR A 8 -4.532 3.860 -3.814 1.00 0.00 H new ATOM 0 HB THR A 8 -1.850 3.464 -5.165 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.295 4.461 -6.853 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.027 2.105 -6.855 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.100 1.313 -5.263 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.521 2.180 -5.891 1.00 0.00 H new ATOM 160 N PHE A 9 -2.706 2.470 -1.783 1.00 0.00 N ATOM 161 CA PHE A 9 -2.537 1.336 -0.889 1.00 0.00 C ATOM 162 C PHE A 9 -3.820 0.509 -0.805 1.00 0.00 C ATOM 163 O PHE A 9 -4.879 1.033 -0.462 1.00 0.00 O ATOM 164 CB PHE A 9 -2.217 1.904 0.495 1.00 0.00 C ATOM 165 CG PHE A 9 -2.564 0.962 1.650 1.00 0.00 C ATOM 166 CD1 PHE A 9 -2.133 -0.328 1.628 1.00 0.00 C ATOM 167 CD2 PHE A 9 -3.303 1.415 2.697 1.00 0.00 C ATOM 168 CE1 PHE A 9 -2.456 -1.202 2.699 1.00 0.00 C ATOM 169 CE2 PHE A 9 -3.626 0.540 3.769 1.00 0.00 C ATOM 170 CZ PHE A 9 -3.194 -0.749 3.747 1.00 0.00 C ATOM 0 H PHE A 9 -2.276 3.336 -1.459 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.742 0.686 -1.256 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.155 2.143 0.541 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.760 2.840 0.627 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.545 -0.687 0.796 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.645 2.439 2.714 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.115 -2.227 2.681 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -4.214 0.899 4.601 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.437 -1.414 4.563 1.00 0.00 H new HETATM 180 N 193 A 10 -3.684 -0.771 -1.120 1.00 0.00 N HETATM 181 CA 193 A 10 -4.819 -1.674 -1.084 1.00 0.00 C HETATM 182 CB 193 A 10 -5.370 -1.904 -2.494 1.00 0.00 C HETATM 183 CG 193 A 10 -4.462 -2.845 -3.289 1.00 0.00 C HETATM 184 ND 193 A 10 -3.051 -2.266 -3.419 1.00 0.00 N HETATM 185 CE 193 A 10 -2.079 -3.369 -3.587 1.00 0.00 C HETATM 186 OE 193 A 10 -2.470 -4.536 -3.602 1.00 0.00 O HETATM 187 CZ 193 A 10 -0.581 -3.056 -3.744 1.00 0.00 C HETATM 188 CT 193 A 10 0.205 -4.371 -3.904 1.00 0.00 C HETATM 189 NH 193 A 10 1.644 -4.071 -4.057 1.00 0.00 N HETATM 190 C 193 A 10 -4.403 -3.025 -0.497 1.00 0.00 C HETATM 191 O 193 A 10 -3.214 -3.297 -0.337 1.00 0.00 O HETATM 0 HZ2 193 A 10 -0.220 -2.508 -2.874 1.00 0.00 H new HETATM 0 HZ1 193 A 10 -0.421 -2.417 -4.612 1.00 0.00 H new HETATM 0 HT2 193 A 10 -0.157 -4.920 -4.773 1.00 0.00 H new HETATM 0 HT1 193 A 10 0.046 -5.010 -3.035 1.00 0.00 H new HETATM 0 HH2 193 A 10 2.314 -4.831 -4.175 1.00 0.00 H new HETATM 0 HH 193 A 10 1.967 -3.104 -4.045 1.00 0.00 H new HETATM 0 HG2 193 A 10 -4.883 -3.011 -4.280 1.00 0.00 H new HETATM 0 HG1 193 A 10 -4.417 -3.816 -2.795 1.00 0.00 H new HETATM 0 HD 193 A 10 -2.817 -1.274 -3.394 1.00 0.00 H new HETATM 0 HB2 193 A 10 -5.457 -0.950 -3.015 1.00 0.00 H new HETATM 0 HB1 193 A 10 -6.373 -2.326 -2.432 1.00 0.00 H new HETATM 0 HA 193 A 10 -5.589 -1.219 -0.461 1.00 0.00 H new ATOM 204 N SER A 11 -5.406 -3.836 -0.190 1.00 0.00 N ATOM 205 CA SER A 11 -5.158 -5.152 0.375 1.00 0.00 C ATOM 206 C SER A 11 -4.197 -5.039 1.560 1.00 0.00 C ATOM 207 O SER A 11 -3.831 -3.937 1.964 1.00 0.00 O ATOM 208 CB SER A 11 -4.612 -6.113 -0.711 1.00 0.00 C ATOM 209 OG SER A 11 -3.684 -5.481 -1.598 1.00 0.00 O ATOM 0 H SER A 11 -6.391 -3.607 -0.322 1.00 0.00 H new ATOM 0 HA SER A 11 -6.097 -5.568 0.740 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.126 -6.960 -0.228 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.446 -6.511 -1.289 1.00 0.00 H new ATOM 0 HG SER A 11 -3.147 -4.830 -1.100 1.00 0.00 H new ATOM 215 N CYS A 12 -3.819 -6.194 2.086 1.00 0.00 N ATOM 216 CA CYS A 12 -2.908 -6.240 3.217 1.00 0.00 C ATOM 217 C CYS A 12 -1.813 -5.196 2.993 1.00 0.00 C ATOM 218 O CYS A 12 -0.898 -5.395 2.061 1.00 0.00 O ATOM 219 CB CYS A 12 -2.329 -7.641 3.421 1.00 0.00 C ATOM 220 SG CYS A 12 -1.371 -7.861 4.965 1.00 0.00 S ATOM 0 H CYS A 12 -4.127 -7.106 1.750 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.449 -6.006 4.134 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.147 -8.361 3.412 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.685 -7.879 2.574 1.00 0.00 H new TER 225 CYS A 12