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+ 175:sc= 0.162! (180deg=-0.0704!) 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 -22:sc= 1.06 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 4.837 -8.482 5.122 1.00 0.00 N ATOM 2 CA TYR A 1 3.464 -8.552 4.655 1.00 0.00 C ATOM 3 C TYR A 1 2.924 -7.158 4.328 1.00 0.00 C ATOM 4 O TYR A 1 3.568 -6.154 4.626 1.00 0.00 O ATOM 5 CB TYR A 1 2.655 -9.142 5.811 1.00 0.00 C ATOM 6 CG TYR A 1 2.582 -8.239 7.045 1.00 0.00 C ATOM 7 CD1 TYR A 1 3.731 -7.926 7.739 1.00 0.00 C ATOM 8 CD2 TYR A 1 1.365 -7.738 7.462 1.00 0.00 C ATOM 9 CE1 TYR A 1 3.662 -7.077 8.901 1.00 0.00 C ATOM 10 CE2 TYR A 1 1.295 -6.889 8.622 1.00 0.00 C ATOM 11 CZ TYR A 1 2.447 -6.601 9.284 1.00 0.00 C ATOM 12 OH TYR A 1 2.382 -5.798 10.382 1.00 0.00 O ATOM 0 H1 TYR A 1 5.152 -9.428 5.417 1.00 0.00 H new ATOM 0 H2 TYR A 1 5.448 -8.138 4.354 1.00 0.00 H new ATOM 0 H3 TYR A 1 4.896 -7.830 5.930 1.00 0.00 H new ATOM 0 HA TYR A 1 3.397 -9.154 3.749 1.00 0.00 H new ATOM 0 HB2 TYR A 1 1.642 -9.348 5.464 1.00 0.00 H new ATOM 0 HB3 TYR A 1 3.094 -10.097 6.098 1.00 0.00 H new ATOM 0 HD1 TYR A 1 4.683 -8.317 7.412 1.00 0.00 H new ATOM 0 HD2 TYR A 1 0.465 -7.983 6.918 1.00 0.00 H new ATOM 0 HE1 TYR A 1 4.554 -6.825 9.455 1.00 0.00 H new ATOM 0 HE2 TYR A 1 0.350 -6.490 8.959 1.00 0.00 H new ATOM 0 HH TYR A 1 1.452 -5.531 10.538 1.00 0.00 H new ATOM 23 N CYS A 2 1.747 -7.141 3.720 1.00 0.00 N ATOM 24 CA CYS A 2 1.113 -5.887 3.351 1.00 0.00 C ATOM 25 C CYS A 2 1.957 -5.227 2.259 1.00 0.00 C ATOM 26 O CYS A 2 3.160 -5.464 2.170 1.00 0.00 O ATOM 27 CB CYS A 2 0.926 -4.969 4.560 1.00 0.00 C ATOM 28 SG CYS A 2 -0.121 -5.659 5.893 1.00 0.00 S ATOM 0 H CYS A 2 1.216 -7.976 3.474 1.00 0.00 H new ATOM 0 HA CYS A 2 0.111 -6.082 2.968 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.906 -4.732 4.973 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.487 -4.031 4.221 1.00 0.00 H new ATOM 33 N LYS A 3 1.290 -4.412 1.451 1.00 0.00 N ATOM 34 CA LYS A 3 1.963 -3.718 0.369 1.00 0.00 C ATOM 35 C LYS A 3 1.147 -2.483 -0.026 1.00 0.00 C ATOM 36 O LYS A 3 -0.026 -2.599 -0.378 1.00 0.00 O ATOM 37 CB LYS A 3 2.235 -4.672 -0.794 1.00 0.00 C ATOM 38 CG LYS A 3 3.677 -5.185 -0.760 1.00 0.00 C ATOM 39 CD LYS A 3 3.736 -6.676 -1.101 1.00 0.00 C ATOM 40 CE LYS A 3 2.980 -6.972 -2.398 1.00 0.00 C ATOM 41 NZ LYS A 3 3.329 -8.318 -2.905 1.00 0.00 N ATOM 0 H LYS A 3 0.291 -4.219 1.526 1.00 0.00 H new ATOM 0 HA LYS A 3 2.941 -3.364 0.695 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.545 -5.514 -0.747 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.050 -4.161 -1.739 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.284 -4.622 -1.469 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.103 -5.017 0.229 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.775 -6.989 -1.202 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.306 -7.257 -0.285 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.906 -6.910 -2.222 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.224 -6.220 -3.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.808 -8.503 -3.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.351 -8.364 -3.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 3.074 -9.033 -2.195 1.00 0.00 H new ATOM 54 N PHE A 4 1.800 -1.332 0.047 1.00 0.00 N ATOM 55 CA PHE A 4 1.149 -0.081 -0.297 1.00 0.00 C ATOM 56 C PHE A 4 1.816 0.568 -1.511 1.00 0.00 C ATOM 57 O PHE A 4 2.961 0.255 -1.836 1.00 0.00 O ATOM 58 CB PHE A 4 1.298 0.848 0.909 1.00 0.00 C ATOM 59 CG PHE A 4 2.643 0.720 1.631 1.00 0.00 C ATOM 60 CD1 PHE A 4 3.730 1.388 1.165 1.00 0.00 C ATOM 61 CD2 PHE A 4 2.748 -0.062 2.740 1.00 0.00 C ATOM 62 CE1 PHE A 4 4.977 1.269 1.834 1.00 0.00 C ATOM 63 CE2 PHE A 4 3.993 -0.181 3.409 1.00 0.00 C ATOM 64 CZ PHE A 4 5.083 0.487 2.942 1.00 0.00 C ATOM 0 H PHE A 4 2.773 -1.241 0.339 1.00 0.00 H new ATOM 0 HA PHE A 4 0.103 -0.262 -0.544 1.00 0.00 H new ATOM 0 HB2 PHE A 4 1.171 1.879 0.578 1.00 0.00 H new ATOM 0 HB3 PHE A 4 0.496 0.639 1.617 1.00 0.00 H new ATOM 0 HD1 PHE A 4 3.646 2.010 0.286 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.883 -0.592 3.111 1.00 0.00 H new ATOM 0 HE1 PHE A 4 5.841 1.800 1.463 1.00 0.00 H new ATOM 0 HE2 PHE A 4 4.076 -0.802 4.289 1.00 0.00 H new ATOM 0 HZ PHE A 4 6.031 0.396 3.451 1.00 0.00 H new ATOM 74 N GLU A 5 1.074 1.461 -2.148 1.00 0.00 N ATOM 75 CA GLU A 5 1.579 2.157 -3.318 1.00 0.00 C ATOM 76 C GLU A 5 1.306 3.658 -3.204 1.00 0.00 C ATOM 77 O GLU A 5 0.971 4.310 -4.191 1.00 0.00 O ATOM 78 CB GLU A 5 0.965 1.570 -4.618 1.00 0.00 C ATOM 79 CG GLU A 5 1.934 0.831 -5.600 1.00 0.00 C ATOM 80 CD GLU A 5 1.328 0.034 -6.758 1.00 0.00 C ATOM 81 OE1 GLU A 5 2.006 -0.550 -7.592 1.00 0.00 O ATOM 0 H GLU A 5 0.126 1.719 -1.875 1.00 0.00 H new ATOM 0 HA GLU A 5 2.658 2.012 -3.369 1.00 0.00 H new ATOM 0 HB2 GLU A 5 0.177 0.873 -4.334 1.00 0.00 H new ATOM 0 HB3 GLU A 5 0.489 2.385 -5.164 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.607 1.576 -6.026 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.546 0.148 -5.011 1.00 0.00 H new HETATM 88 N DTR A 6 1.457 4.164 -1.988 1.00 0.00 N HETATM 89 CA DTR A 6 1.231 5.576 -1.730 1.00 0.00 C HETATM 90 CB DTR A 6 2.374 6.037 -0.821 1.00 0.00 C HETATM 91 CG DTR A 6 2.297 7.513 -0.427 1.00 0.00 C HETATM 92 CD1 DTR A 6 2.840 8.565 -1.055 1.00 0.00 C HETATM 93 NE1 DTR A 6 2.557 9.747 -0.403 1.00 0.00 N HETATM 94 CE2 DTR A 6 1.784 9.432 0.709 1.00 0.00 C HETATM 95 CZ2 DTR A 6 1.246 10.280 1.686 1.00 0.00 C HETATM 96 CH2 DTR A 6 0.502 9.666 2.701 1.00 0.00 C HETATM 97 CZ3 DTR A 6 0.336 8.287 2.695 1.00 0.00 C HETATM 98 CE3 DTR A 6 0.867 7.426 1.726 1.00 0.00 C HETATM 99 CD2 DTR A 6 1.611 8.064 0.718 1.00 0.00 C HETATM 100 C DTR A 6 -0.147 5.723 -1.084 1.00 0.00 C HETATM 101 O DTR A 6 -0.373 5.237 0.024 1.00 0.00 O HETATM 0 HZ3 DTR A 6 -0.249 7.844 3.501 1.00 0.00 H new HETATM 0 HZ2 DTR A 6 1.398 11.359 1.658 1.00 0.00 H new HETATM 0 HH2 DTR A 6 0.055 10.268 3.492 1.00 0.00 H new HETATM 0 HE3 DTR A 6 0.715 6.347 1.751 1.00 0.00 H new HETATM 0 HE1 DTR A 6 2.859 10.680 -0.685 1.00 0.00 H new HETATM 0 HD1 DTR A 6 3.432 8.495 -1.968 1.00 0.00 H new HETATM 0 HB3 DTR A 6 2.373 5.429 0.084 1.00 0.00 H new HETATM 0 HB2 DTR A 6 3.323 5.855 -1.326 1.00 0.00 H new HETATM 0 HA DTR A 6 1.230 6.192 -2.629 1.00 0.00 H new HETATM 0 H DTR A 6 2.264 3.693 -1.578 1.00 0.00 H new HETATM 112 N IAM A 7 -1.034 6.397 -1.801 1.00 0.00 N HETATM 113 CA IAM A 7 -2.384 6.614 -1.310 1.00 0.00 C HETATM 114 CB IAM A 7 -2.739 8.071 -1.612 1.00 0.00 C HETATM 115 CG IAM A 7 -2.335 8.534 -3.013 1.00 0.00 C HETATM 116 CD1 IAM A 7 -1.438 9.546 -3.162 1.00 0.00 C HETATM 117 CE1 IAM A 7 -1.061 9.976 -4.462 1.00 0.00 C HETATM 118 CZ IAM A 7 -1.599 9.375 -5.558 1.00 0.00 C HETATM 119 CE2 IAM A 7 -2.494 8.361 -5.409 1.00 0.00 C HETATM 120 CD2 IAM A 7 -2.870 7.933 -4.108 1.00 0.00 C HETATM 121 CT IAM A 7 -1.189 9.839 -6.968 1.00 0.00 C HETATM 122 NH IAM A 7 -0.200 8.892 -7.528 1.00 0.00 N HETATM 123 CI IAM A 7 1.180 9.343 -7.807 1.00 0.00 C HETATM 124 CK1 IAM A 7 1.790 9.952 -6.530 1.00 0.00 C HETATM 125 CK2 IAM A 7 1.158 10.404 -8.922 1.00 0.00 C HETATM 126 C IAM A 7 -3.382 5.700 -2.024 1.00 0.00 C HETATM 127 O IAM A 7 -4.587 5.945 -1.992 1.00 0.00 O HETATM 0 HK23 IAM A 7 0.727 9.973 -9.826 1.00 0.00 H new HETATM 0 HK22 IAM A 7 0.556 11.255 -8.603 1.00 0.00 H new HETATM 0 HK21 IAM A 7 2.175 10.737 -9.128 1.00 0.00 H new HETATM 0 HK13 IAM A 7 1.188 10.802 -6.209 1.00 0.00 H new HETATM 0 HK12 IAM A 7 1.806 9.201 -5.741 1.00 0.00 H new HETATM 0 HK11 IAM A 7 2.807 10.285 -6.736 1.00 0.00 H new HETATM 0 HT2 IAM A 7 -2.065 9.892 -7.615 1.00 0.00 H new HETATM 0 HT1 IAM A 7 -0.764 10.842 -6.924 1.00 0.00 H new HETATM 0 HN2 IAM A 7 -0.525 7.160 -2.246 1.00 0.00 H new HETATM 0 HI IAM A 7 1.782 8.493 -8.127 1.00 0.00 H new HETATM 0 HH IAM A 7 -0.470 7.928 -7.722 1.00 0.00 H new HETATM 0 HE2 IAM A 7 -2.922 7.878 -6.287 1.00 0.00 H new HETATM 0 HE1 IAM A 7 -0.342 10.786 -4.582 1.00 0.00 H new HETATM 0 HD2 IAM A 7 -3.588 7.122 -3.988 1.00 0.00 H new HETATM 0 HD1 IAM A 7 -1.008 10.027 -2.283 1.00 0.00 H new HETATM 0 HB1 IAM A 7 -3.814 8.204 -1.493 1.00 0.00 H new HETATM 0 HB IAM A 7 -2.255 8.712 -0.875 1.00 0.00 H new HETATM 0 HA IAM A 7 -2.432 6.395 -0.243 1.00 0.00 H new ATOM 146 N THR A 8 -2.842 4.666 -2.653 1.00 0.00 N ATOM 147 CA THR A 8 -3.669 3.714 -3.374 1.00 0.00 C ATOM 148 C THR A 8 -3.518 2.313 -2.773 1.00 0.00 C ATOM 149 O THR A 8 -4.012 1.337 -3.336 1.00 0.00 O ATOM 150 CB THR A 8 -3.289 3.783 -4.854 1.00 0.00 C ATOM 151 OG1 THR A 8 -3.817 5.032 -5.290 1.00 0.00 O ATOM 152 CG2 THR A 8 -4.036 2.748 -5.700 1.00 0.00 C ATOM 0 H THR A 8 -1.842 4.467 -2.678 1.00 0.00 H new ATOM 0 HA THR A 8 -4.727 3.961 -3.283 1.00 0.00 H new ATOM 0 HB THR A 8 -2.215 3.632 -4.960 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.614 5.159 -6.240 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.729 2.840 -6.742 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.802 1.746 -5.340 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.109 2.920 -5.621 1.00 0.00 H new ATOM 160 N PHE A 9 -2.834 2.262 -1.641 1.00 0.00 N ATOM 161 CA PHE A 9 -2.613 0.998 -0.958 1.00 0.00 C ATOM 162 C PHE A 9 -3.826 0.077 -1.100 1.00 0.00 C ATOM 163 O PHE A 9 -4.966 0.538 -1.072 1.00 0.00 O ATOM 164 CB PHE A 9 -2.404 1.320 0.523 1.00 0.00 C ATOM 165 CG PHE A 9 -2.753 0.167 1.467 1.00 0.00 C ATOM 166 CD1 PHE A 9 -2.231 -1.070 1.249 1.00 0.00 C ATOM 167 CD2 PHE A 9 -3.583 0.381 2.524 1.00 0.00 C ATOM 168 CE1 PHE A 9 -2.554 -2.140 2.125 1.00 0.00 C ATOM 169 CE2 PHE A 9 -3.905 -0.689 3.400 1.00 0.00 C ATOM 170 CZ PHE A 9 -3.385 -1.926 3.181 1.00 0.00 C ATOM 0 H PHE A 9 -2.425 3.074 -1.179 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.752 0.489 -1.390 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.363 1.601 0.679 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.011 2.187 0.785 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.571 -1.238 0.410 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.996 1.364 2.696 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.140 -3.123 1.953 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -4.563 -0.520 4.240 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.632 -2.740 3.846 1.00 0.00 H new HETATM 180 N 193 A 10 -3.540 -1.207 -1.251 1.00 0.00 N HETATM 181 CA 193 A 10 -4.594 -2.197 -1.396 1.00 0.00 C HETATM 182 CB 193 A 10 -4.739 -2.611 -2.863 1.00 0.00 C HETATM 183 CG 193 A 10 -3.710 -1.895 -3.740 1.00 0.00 C HETATM 184 ND 193 A 10 -2.306 -2.459 -3.508 1.00 0.00 N HETATM 185 CE 193 A 10 -1.305 -1.389 -3.712 1.00 0.00 C HETATM 186 OE 193 A 10 -1.672 -0.256 -4.024 1.00 0.00 O HETATM 187 CZ 193 A 10 0.192 -1.692 -3.535 1.00 0.00 C HETATM 188 CT 193 A 10 1.011 -0.416 -3.803 1.00 0.00 C HETATM 189 NH 193 A 10 2.451 -0.709 -3.633 1.00 0.00 N HETATM 190 C 193 A 10 -4.273 -3.442 -0.566 1.00 0.00 C HETATM 191 O 193 A 10 -3.138 -3.624 -0.126 1.00 0.00 O HETATM 0 HZ2 193 A 10 0.497 -2.483 -4.220 1.00 0.00 H new HETATM 0 HZ1 193 A 10 0.383 -2.054 -2.525 1.00 0.00 H new HETATM 0 HT2 193 A 10 0.707 0.375 -3.118 1.00 0.00 H new HETATM 0 HT1 193 A 10 0.820 -0.054 -4.813 1.00 0.00 H new HETATM 0 HH2 193 A 10 3.142 0.028 -3.773 1.00 0.00 H new HETATM 0 HH 193 A 10 2.753 -1.648 -3.375 1.00 0.00 H new HETATM 0 HG2 193 A 10 -3.718 -0.828 -3.519 1.00 0.00 H new HETATM 0 HG1 193 A 10 -3.982 -2.006 -4.790 1.00 0.00 H new HETATM 0 HD 193 A 10 -2.094 -3.423 -3.252 1.00 0.00 H new HETATM 0 HB2 193 A 10 -5.745 -2.378 -3.212 1.00 0.00 H new HETATM 0 HB1 193 A 10 -4.612 -3.690 -2.954 1.00 0.00 H new HETATM 0 HA 193 A 10 -5.525 -1.751 -1.046 1.00 0.00 H new ATOM 204 N SER A 11 -5.291 -4.268 -0.380 1.00 0.00 N ATOM 205 CA SER A 11 -5.131 -5.491 0.388 1.00 0.00 C ATOM 206 C SER A 11 -4.664 -5.158 1.807 1.00 0.00 C ATOM 207 O SER A 11 -4.596 -3.991 2.186 1.00 0.00 O ATOM 208 CB SER A 11 -4.148 -6.452 -0.324 1.00 0.00 C ATOM 209 OG SER A 11 -2.777 -6.086 -0.138 1.00 0.00 O ATOM 0 H SER A 11 -6.230 -4.115 -0.748 1.00 0.00 H new ATOM 0 HA SER A 11 -6.093 -5.999 0.459 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.302 -7.464 0.050 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.373 -6.469 -1.390 1.00 0.00 H new ATOM 0 HG SER A 11 -2.721 -5.137 0.101 1.00 0.00 H new ATOM 215 N CYS A 12 -4.356 -6.208 2.556 1.00 0.00 N ATOM 216 CA CYS A 12 -3.898 -6.044 3.926 1.00 0.00 C ATOM 217 C CYS A 12 -4.978 -5.290 4.705 1.00 0.00 C ATOM 218 O CYS A 12 -5.701 -4.369 4.097 1.00 0.00 O ATOM 219 CB CYS A 12 -2.547 -5.332 3.987 1.00 0.00 C ATOM 220 SG CYS A 12 -1.966 -4.929 5.675 1.00 0.00 S ATOM 0 H CYS A 12 -4.415 -7.176 2.240 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.740 -7.022 4.381 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.800 -5.959 3.501 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.612 -4.409 3.411 1.00 0.00 H new TER 225 CYS A 12