USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 94 hydrogens (28 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 H : A 7 IAM N : A 6 DTR C :(H bumps) USER MOD Single : A 1 TYR N :NH3+ -172:sc= 0.854 (180deg=0.55) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 158:sc= -0.163 (180deg=-0.527) USER MOD Single : A 8 THR OG1 : rot -104:sc= 0.687 USER MOD Single : A 10 LYS NZ :NH3+ -121:sc= -31.3! (180deg=-34.8!) USER MOD Single : A 11 SER OG : rot 45:sc= 0.109 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 0.418 -7.910 -1.851 1.00 0.00 N ATOM 2 CA TYR A 1 0.064 -7.048 -0.738 1.00 0.00 C ATOM 3 C TYR A 1 1.309 -6.410 -0.119 1.00 0.00 C ATOM 4 O TYR A 1 2.269 -7.105 0.210 1.00 0.00 O ATOM 5 CB TYR A 1 -0.600 -7.954 0.302 1.00 0.00 C ATOM 6 CG TYR A 1 0.353 -8.960 0.949 1.00 0.00 C ATOM 7 CD1 TYR A 1 0.809 -10.043 0.226 1.00 0.00 C ATOM 8 CD2 TYR A 1 0.757 -8.784 2.258 1.00 0.00 C ATOM 9 CE1 TYR A 1 1.706 -10.991 0.837 1.00 0.00 C ATOM 10 CE2 TYR A 1 1.656 -9.731 2.868 1.00 0.00 C ATOM 11 CZ TYR A 1 2.085 -10.787 2.127 1.00 0.00 C ATOM 12 OH TYR A 1 2.932 -11.681 2.702 1.00 0.00 O ATOM 0 H1 TYR A 1 -0.447 -8.222 -2.337 1.00 0.00 H new ATOM 0 H2 TYR A 1 1.020 -7.386 -2.518 1.00 0.00 H new ATOM 0 H3 TYR A 1 0.935 -8.740 -1.497 1.00 0.00 H new ATOM 0 HA TYR A 1 -0.590 -6.242 -1.071 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -1.040 -7.333 1.082 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -1.417 -8.497 -0.173 1.00 0.00 H new ATOM 0 HD1 TYR A 1 0.494 -10.180 -0.798 1.00 0.00 H new ATOM 0 HD2 TYR A 1 0.399 -7.937 2.824 1.00 0.00 H new ATOM 0 HE1 TYR A 1 2.069 -11.844 0.283 1.00 0.00 H new ATOM 0 HE2 TYR A 1 1.981 -9.605 3.890 1.00 0.00 H new ATOM 0 HH TYR A 1 3.118 -11.409 3.625 1.00 0.00 H new ATOM 21 N CYS A 2 1.252 -5.093 0.020 1.00 0.00 N ATOM 22 CA CYS A 2 2.362 -4.353 0.595 1.00 0.00 C ATOM 23 C CYS A 2 1.794 -3.233 1.466 1.00 0.00 C ATOM 24 O CYS A 2 2.165 -3.098 2.630 1.00 0.00 O ATOM 25 CB CYS A 2 3.302 -3.814 -0.488 1.00 0.00 C ATOM 26 SG CYS A 2 3.330 -4.791 -2.035 1.00 0.00 S ATOM 0 H CYS A 2 0.454 -4.520 -0.256 1.00 0.00 H new ATOM 0 HA CYS A 2 2.966 -5.019 1.211 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.011 -2.791 -0.726 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.313 -3.771 -0.083 1.00 0.00 H new ATOM 30 N LYS A 3 0.903 -2.454 0.869 1.00 0.00 N ATOM 31 CA LYS A 3 0.280 -1.349 1.577 1.00 0.00 C ATOM 32 C LYS A 3 1.258 -0.175 1.642 1.00 0.00 C ATOM 33 O LYS A 3 2.472 -0.370 1.584 1.00 0.00 O ATOM 34 CB LYS A 3 -0.227 -1.807 2.945 1.00 0.00 C ATOM 35 CG LYS A 3 -0.967 -3.142 2.838 1.00 0.00 C ATOM 36 CD LYS A 3 -2.394 -2.936 2.326 1.00 0.00 C ATOM 37 CE LYS A 3 -2.499 -3.284 0.839 1.00 0.00 C ATOM 38 NZ LYS A 3 -2.259 -4.728 0.626 1.00 0.00 N ATOM 0 H LYS A 3 0.598 -2.567 -0.098 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.601 -0.999 1.039 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.613 -1.907 3.633 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.892 -1.051 3.362 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.428 -3.808 2.165 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.993 -3.627 3.814 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.083 -3.558 2.898 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -2.694 -1.900 2.483 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -3.487 -3.015 0.465 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.774 -2.701 0.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -2.683 -5.021 -0.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.235 -4.910 0.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -2.689 -5.270 1.403 1.00 0.00 H new ATOM 47 N PHE A 4 0.695 1.018 1.768 1.00 0.00 N ATOM 48 CA PHE A 4 1.503 2.222 1.843 1.00 0.00 C ATOM 49 C PHE A 4 2.318 2.418 0.564 1.00 0.00 C ATOM 50 O PHE A 4 3.459 1.968 0.475 1.00 0.00 O ATOM 51 CB PHE A 4 2.462 2.043 3.021 1.00 0.00 C ATOM 52 CG PHE A 4 1.789 1.540 4.300 1.00 0.00 C ATOM 53 CD1 PHE A 4 0.981 2.366 5.016 1.00 0.00 C ATOM 54 CD2 PHE A 4 2.001 0.264 4.721 1.00 0.00 C ATOM 55 CE1 PHE A 4 0.358 1.897 6.202 1.00 0.00 C ATOM 56 CE2 PHE A 4 1.379 -0.205 5.908 1.00 0.00 C ATOM 57 CZ PHE A 4 0.568 0.622 6.623 1.00 0.00 C ATOM 0 H PHE A 4 -0.311 1.176 1.820 1.00 0.00 H new ATOM 0 HA PHE A 4 0.860 3.093 1.969 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.246 1.342 2.735 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.948 2.996 3.229 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.813 3.379 4.682 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.643 -0.393 4.152 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.284 2.554 6.770 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.549 -1.217 6.243 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.092 0.265 7.524 1.00 0.00 H new ATOM 66 N GLU A 5 1.699 3.090 -0.398 1.00 0.00 N ATOM 67 CA GLU A 5 2.352 3.350 -1.669 1.00 0.00 C ATOM 68 C GLU A 5 2.652 4.843 -1.816 1.00 0.00 C ATOM 69 O GLU A 5 3.314 5.257 -2.765 1.00 0.00 O ATOM 70 CB GLU A 5 1.502 2.845 -2.835 1.00 0.00 C ATOM 71 CG GLU A 5 0.454 3.884 -3.242 1.00 0.00 C ATOM 72 CD GLU A 5 -0.793 3.209 -3.819 1.00 0.00 C ATOM 73 OE1 GLU A 5 -0.677 2.336 -4.691 1.00 0.00 O ATOM 0 H GLU A 5 0.752 3.462 -0.321 1.00 0.00 H new ATOM 0 HA GLU A 5 3.296 2.806 -1.688 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.144 2.619 -3.686 1.00 0.00 H new ATOM 0 HB3 GLU A 5 1.007 1.916 -2.553 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.178 4.486 -2.376 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.879 4.564 -3.981 1.00 0.00 H new HETATM 80 N DTR A 6 2.150 5.610 -0.860 1.00 0.00 N HETATM 81 CA DTR A 6 2.356 7.049 -0.870 1.00 0.00 C HETATM 82 CB DTR A 6 3.662 7.340 -0.131 1.00 0.00 C HETATM 83 CG DTR A 6 4.887 6.645 -0.731 1.00 0.00 C HETATM 84 CD1 DTR A 6 5.758 5.833 -0.116 1.00 0.00 C HETATM 85 NE1 DTR A 6 6.739 5.397 -0.984 1.00 0.00 N HETATM 86 CE2 DTR A 6 6.478 5.962 -2.227 1.00 0.00 C HETATM 87 CZ2 DTR A 6 7.178 5.827 -3.430 1.00 0.00 C HETATM 88 CH2 DTR A 6 6.669 6.527 -4.530 1.00 0.00 C HETATM 89 CZ3 DTR A 6 5.525 7.302 -4.384 1.00 0.00 C HETATM 90 CE3 DTR A 6 4.813 7.449 -3.187 1.00 0.00 C HETATM 91 CD2 DTR A 6 5.342 6.737 -2.097 1.00 0.00 C HETATM 92 C DTR A 6 1.182 7.700 -0.136 1.00 0.00 C HETATM 93 O DTR A 6 1.377 8.396 0.859 1.00 0.00 O HETATM 0 HZ3 DTR A 6 5.156 7.832 -5.262 1.00 0.00 H new HETATM 0 HZ2 DTR A 6 8.073 5.209 -3.507 1.00 0.00 H new HETATM 0 HH2 DTR A 6 7.168 6.464 -5.497 1.00 0.00 H new HETATM 0 HE3 DTR A 6 3.919 8.067 -3.107 1.00 0.00 H new HETATM 0 HE1 DTR A 6 7.514 4.774 -0.755 1.00 0.00 H new HETATM 0 HD1 DTR A 6 5.699 5.553 0.936 1.00 0.00 H new HETATM 0 HB3 DTR A 6 3.833 8.416 -0.128 1.00 0.00 H new HETATM 0 HB2 DTR A 6 3.555 7.031 0.909 1.00 0.00 H new HETATM 0 HA DTR A 6 2.413 7.441 -1.886 1.00 0.00 H new HETATM 104 N IAM A 7 -0.011 7.452 -0.656 1.00 0.00 N HETATM 105 CA IAM A 7 -1.215 8.004 -0.062 1.00 0.00 C HETATM 106 CB IAM A 7 -2.271 8.066 -1.169 1.00 0.00 C HETATM 107 CG IAM A 7 -1.694 8.291 -2.568 1.00 0.00 C HETATM 108 CD1 IAM A 7 -1.476 7.231 -3.391 1.00 0.00 C HETATM 109 CE1 IAM A 7 -0.943 7.440 -4.690 1.00 0.00 C HETATM 110 CZ IAM A 7 -0.648 8.700 -5.108 1.00 0.00 C HETATM 111 CE2 IAM A 7 -0.865 9.761 -4.286 1.00 0.00 C HETATM 112 CD2 IAM A 7 -1.400 9.551 -2.986 1.00 0.00 C HETATM 113 CT IAM A 7 -0.069 8.927 -6.517 1.00 0.00 C HETATM 114 NH IAM A 7 -1.138 8.741 -7.522 1.00 0.00 N HETATM 115 CI IAM A 7 -1.739 7.406 -7.725 1.00 0.00 C HETATM 116 CK1 IAM A 7 -0.655 6.420 -8.200 1.00 0.00 C HETATM 117 CK2 IAM A 7 -2.861 7.481 -8.774 1.00 0.00 C HETATM 118 C IAM A 7 -1.730 7.112 1.068 1.00 0.00 C HETATM 119 O IAM A 7 -1.873 7.562 2.204 1.00 0.00 O HETATM 0 HK23 IAM A 7 -3.633 8.171 -8.432 1.00 0.00 H new HETATM 0 HK22 IAM A 7 -2.451 7.835 -9.720 1.00 0.00 H new HETATM 0 HK21 IAM A 7 -3.295 6.491 -8.914 1.00 0.00 H new HETATM 0 HK13 IAM A 7 -0.229 6.772 -9.139 1.00 0.00 H new HETATM 0 HK12 IAM A 7 0.131 6.353 -7.448 1.00 0.00 H new HETATM 0 HK11 IAM A 7 -1.099 5.436 -8.350 1.00 0.00 H new HETATM 0 HT2 IAM A 7 0.347 9.932 -6.594 1.00 0.00 H new HETATM 0 HT1 IAM A 7 0.747 8.229 -6.704 1.00 0.00 H new HETATM 0 HN2 IAM A 7 -0.002 7.193 -1.643 1.00 0.00 H new HETATM 0 HI IAM A 7 -2.160 7.061 -6.781 1.00 0.00 H new HETATM 0 HH IAM A 7 -1.461 9.535 -8.075 1.00 0.00 H new HETATM 0 HE2 IAM A 7 -0.629 10.770 -4.623 1.00 0.00 H new HETATM 0 HE1 IAM A 7 -0.770 6.591 -5.352 1.00 0.00 H new HETATM 0 HD2 IAM A 7 -1.574 10.400 -2.325 1.00 0.00 H new HETATM 0 HD1 IAM A 7 -1.710 6.221 -3.054 1.00 0.00 H new HETATM 0 HB1 IAM A 7 -2.840 7.136 -1.167 1.00 0.00 H new HETATM 0 HB IAM A 7 -2.973 8.869 -0.943 1.00 0.00 H new HETATM 0 HA IAM A 7 -1.005 8.988 0.357 1.00 0.00 H new ATOM 138 N THR A 8 -1.994 5.861 0.717 1.00 0.00 N ATOM 139 CA THR A 8 -2.489 4.901 1.690 1.00 0.00 C ATOM 140 C THR A 8 -2.631 3.518 1.049 1.00 0.00 C ATOM 141 O THR A 8 -2.451 3.369 -0.159 1.00 0.00 O ATOM 142 CB THR A 8 -3.800 5.441 2.264 1.00 0.00 C ATOM 143 OG1 THR A 8 -3.697 5.189 3.661 1.00 0.00 O ATOM 144 CG2 THR A 8 -5.014 4.621 1.826 1.00 0.00 C ATOM 0 H THR A 8 -1.875 5.491 -0.226 1.00 0.00 H new ATOM 0 HA THR A 8 -1.786 4.774 2.513 1.00 0.00 H new ATOM 0 HB THR A 8 -3.932 6.477 1.953 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.253 4.417 3.896 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.918 5.048 2.262 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.092 4.639 0.739 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.899 3.591 2.165 1.00 0.00 H new ATOM 152 N PHE A 9 -2.954 2.543 1.885 1.00 0.00 N ATOM 153 CA PHE A 9 -3.122 1.179 1.415 1.00 0.00 C ATOM 154 C PHE A 9 -3.782 1.152 0.036 1.00 0.00 C ATOM 155 O PHE A 9 -5.004 1.240 -0.073 1.00 0.00 O ATOM 156 CB PHE A 9 -4.034 0.470 2.418 1.00 0.00 C ATOM 157 CG PHE A 9 -5.153 1.352 2.976 1.00 0.00 C ATOM 158 CD1 PHE A 9 -4.941 2.090 4.098 1.00 0.00 C ATOM 159 CD2 PHE A 9 -6.358 1.400 2.346 1.00 0.00 C ATOM 160 CE1 PHE A 9 -5.980 2.910 4.615 1.00 0.00 C ATOM 161 CE2 PHE A 9 -7.395 2.221 2.864 1.00 0.00 C ATOM 162 CZ PHE A 9 -7.185 2.959 3.987 1.00 0.00 C ATOM 0 H PHE A 9 -3.104 2.671 2.886 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.151 0.691 1.333 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.478 -0.401 1.936 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.429 0.102 3.246 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.983 2.053 4.596 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -6.526 0.815 1.454 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -5.812 3.495 5.507 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -8.352 2.259 2.365 1.00 0.00 H new ATOM 0 HZ PHE A 9 -7.974 3.583 4.379 1.00 0.00 H new ATOM 171 N LYS A 10 -2.946 1.030 -0.984 1.00 0.00 N ATOM 172 CA LYS A 10 -3.432 0.989 -2.351 1.00 0.00 C ATOM 173 C LYS A 10 -2.736 -0.145 -3.104 1.00 0.00 C ATOM 174 O LYS A 10 -2.032 0.096 -4.085 1.00 0.00 O ATOM 175 CB LYS A 10 -3.274 2.359 -3.018 1.00 0.00 C ATOM 176 CG LYS A 10 -4.556 3.184 -2.892 1.00 0.00 C ATOM 177 CD LYS A 10 -4.312 4.640 -3.292 1.00 0.00 C ATOM 178 CE LYS A 10 -3.403 4.728 -4.518 1.00 0.00 C ATOM 179 NZ LYS A 10 -1.981 4.677 -4.114 1.00 0.00 N ATOM 0 H LYS A 10 -1.933 0.958 -0.890 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.500 0.773 -2.368 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.445 2.897 -2.559 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.024 2.228 -4.071 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.333 2.755 -3.525 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.921 3.141 -1.866 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.264 5.126 -3.505 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.859 5.178 -2.460 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.623 3.907 -5.201 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.600 5.654 -5.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.498 5.540 -4.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.917 4.609 -3.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.527 3.846 -4.544 1.00 0.00 H new ATOM 191 N SER A 11 -2.956 -1.358 -2.618 1.00 0.00 N ATOM 192 CA SER A 11 -2.357 -2.531 -3.231 1.00 0.00 C ATOM 193 C SER A 11 -0.924 -2.220 -3.669 1.00 0.00 C ATOM 194 O SER A 11 -0.629 -2.178 -4.862 1.00 0.00 O ATOM 195 CB SER A 11 -3.185 -3.009 -4.427 1.00 0.00 C ATOM 196 OG SER A 11 -3.427 -1.960 -5.363 1.00 0.00 O ATOM 0 H SER A 11 -3.541 -1.554 -1.806 1.00 0.00 H new ATOM 0 HA SER A 11 -2.338 -3.331 -2.491 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.664 -3.826 -4.925 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.137 -3.406 -4.074 1.00 0.00 H new ATOM 0 HG SER A 11 -2.599 -1.457 -5.512 1.00 0.00 H new ATOM 201 N CYS A 12 -0.071 -2.009 -2.677 1.00 0.00 N ATOM 202 CA CYS A 12 1.325 -1.703 -2.944 1.00 0.00 C ATOM 203 C CYS A 12 1.404 -0.291 -3.524 1.00 0.00 C ATOM 204 O CYS A 12 2.450 0.123 -4.022 1.00 0.00 O ATOM 205 CB CYS A 12 1.964 -2.738 -3.869 1.00 0.00 C ATOM 206 SG CYS A 12 3.663 -3.235 -3.408 1.00 0.00 S ATOM 0 H CYS A 12 -0.319 -2.044 -1.688 1.00 0.00 H new ATOM 0 HA CYS A 12 1.894 -1.745 -2.015 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.333 -3.627 -3.887 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.980 -2.338 -4.883 1.00 0.00 H new TER 210 CYS A 12