USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 94 hydrogens (36 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 5 DTR HN2 : A 5 DTR N : A 4 PHE C :(H bumps) USER MOD NoAdj-H: A 6 IAM HN2 : A 6 IAM N : A 5 DTR C :(H bumps) USER MOD NoAdj-H: A 6 IAM H : A 6 IAM N : A 5 DTR C :(H bumps) USER MOD NoAdj-H: A 8 IYR H2 : A 8 IYR N : A 7 THR C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ -102:sc= 1.09 (180deg=0.184) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.437 USER MOD Single : A 8 IYR OF : rot -0:sc= 1.05 USER MOD Single : A 9 THR OG1 : rot 180:sc=-0.00919 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.838 -8.744 -1.468 1.00 0.00 N ATOM 2 CA CYS A 1 3.811 -7.464 -2.157 1.00 0.00 C ATOM 3 C CYS A 1 4.298 -6.387 -1.186 1.00 0.00 C ATOM 4 O CYS A 1 5.035 -6.680 -0.247 1.00 0.00 O ATOM 5 CB CYS A 1 2.419 -7.149 -2.709 1.00 0.00 C ATOM 6 SG CYS A 1 1.282 -8.581 -2.788 1.00 0.00 S ATOM 0 H1 CYS A 1 4.676 -9.282 -1.768 1.00 0.00 H new ATOM 0 H2 CYS A 1 3.878 -8.585 -0.441 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.979 -9.282 -1.702 1.00 0.00 H new ATOM 0 HA CYS A 1 4.473 -7.498 -3.022 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.964 -6.376 -2.090 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.526 -6.733 -3.711 1.00 0.00 H new ATOM 12 N LYS A 2 3.865 -5.162 -1.448 1.00 0.00 N ATOM 13 CA LYS A 2 4.248 -4.039 -0.608 1.00 0.00 C ATOM 14 C LYS A 2 2.994 -3.424 0.016 1.00 0.00 C ATOM 15 O LYS A 2 2.702 -2.249 -0.195 1.00 0.00 O ATOM 16 CB LYS A 2 5.091 -3.039 -1.405 1.00 0.00 C ATOM 17 CG LYS A 2 6.440 -3.645 -1.791 1.00 0.00 C ATOM 18 CD LYS A 2 7.572 -3.041 -0.956 1.00 0.00 C ATOM 19 CE LYS A 2 8.560 -2.278 -1.841 1.00 0.00 C ATOM 20 NZ LYS A 2 9.868 -2.148 -1.164 1.00 0.00 N ATOM 0 H LYS A 2 3.254 -4.923 -2.229 1.00 0.00 H new ATOM 0 HA LYS A 2 4.882 -4.375 0.213 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.552 -2.739 -2.304 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.249 -2.138 -0.813 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.412 -4.725 -1.646 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.631 -3.471 -2.850 1.00 0.00 H new ATOM 0 HD2 LYS A 2 7.156 -2.369 -0.206 1.00 0.00 H new ATOM 0 HD3 LYS A 2 8.095 -3.833 -0.420 1.00 0.00 H new ATOM 0 HE2 LYS A 2 8.685 -2.800 -2.790 1.00 0.00 H new ATOM 0 HE3 LYS A 2 8.163 -1.289 -2.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 10.527 -1.628 -1.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 9.746 -1.631 -0.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 10.252 -3.094 -0.967 1.00 0.00 H new ATOM 33 N PHE A 3 2.287 -4.249 0.775 1.00 0.00 N ATOM 34 CA PHE A 3 1.071 -3.803 1.435 1.00 0.00 C ATOM 35 C PHE A 3 1.216 -2.365 1.937 1.00 0.00 C ATOM 36 O PHE A 3 0.330 -1.538 1.728 1.00 0.00 O ATOM 37 CB PHE A 3 0.844 -4.729 2.631 1.00 0.00 C ATOM 38 CG PHE A 3 1.840 -4.523 3.775 1.00 0.00 C ATOM 39 CD1 PHE A 3 3.027 -5.186 3.769 1.00 0.00 C ATOM 40 CD2 PHE A 3 1.535 -3.678 4.796 1.00 0.00 C ATOM 41 CE1 PHE A 3 3.950 -4.997 4.831 1.00 0.00 C ATOM 42 CE2 PHE A 3 2.459 -3.488 5.858 1.00 0.00 C ATOM 43 CZ PHE A 3 3.647 -4.151 5.853 1.00 0.00 C ATOM 0 H PHE A 3 2.533 -5.224 0.948 1.00 0.00 H new ATOM 0 HA PHE A 3 0.236 -3.832 0.735 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -0.166 -4.575 3.010 1.00 0.00 H new ATOM 0 HB3 PHE A 3 0.903 -5.764 2.293 1.00 0.00 H new ATOM 0 HD1 PHE A 3 3.268 -5.856 2.957 1.00 0.00 H new ATOM 0 HD2 PHE A 3 0.592 -3.152 4.799 1.00 0.00 H new ATOM 0 HE1 PHE A 3 4.892 -5.524 4.828 1.00 0.00 H new ATOM 0 HE2 PHE A 3 2.218 -2.817 6.669 1.00 0.00 H new ATOM 0 HZ PHE A 3 4.350 -4.006 6.660 1.00 0.00 H new ATOM 53 N PHE A 4 2.341 -2.111 2.591 1.00 0.00 N ATOM 54 CA PHE A 4 2.614 -0.787 3.125 1.00 0.00 C ATOM 55 C PHE A 4 3.026 0.178 2.013 1.00 0.00 C ATOM 56 O PHE A 4 2.795 -0.090 0.835 1.00 0.00 O ATOM 57 CB PHE A 4 3.772 -0.934 4.113 1.00 0.00 C ATOM 58 CG PHE A 4 3.408 -0.578 5.557 1.00 0.00 C ATOM 59 CD1 PHE A 4 2.513 0.416 5.806 1.00 0.00 C ATOM 60 CD2 PHE A 4 3.979 -1.255 6.588 1.00 0.00 C ATOM 61 CE1 PHE A 4 2.175 0.747 7.145 1.00 0.00 C ATOM 62 CE2 PHE A 4 3.641 -0.925 7.927 1.00 0.00 C ATOM 63 CZ PHE A 4 2.746 0.069 8.177 1.00 0.00 C ATOM 0 H PHE A 4 3.074 -2.800 2.763 1.00 0.00 H new ATOM 0 HA PHE A 4 1.720 -0.386 3.603 1.00 0.00 H new ATOM 0 HB2 PHE A 4 4.133 -1.962 4.083 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.595 -0.297 3.789 1.00 0.00 H new ATOM 0 HD1 PHE A 4 2.060 0.953 4.986 1.00 0.00 H new ATOM 0 HD2 PHE A 4 4.690 -2.044 6.389 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.465 1.536 7.344 1.00 0.00 H new ATOM 0 HE2 PHE A 4 4.094 -1.463 8.747 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.489 0.320 9.195 1.00 0.00 H new HETATM 73 N DTR A 5 3.633 1.282 2.426 1.00 0.00 N HETATM 74 CA DTR A 5 4.081 2.289 1.479 1.00 0.00 C HETATM 75 CB DTR A 5 4.618 3.455 2.312 1.00 0.00 C HETATM 76 CG DTR A 5 5.966 3.175 2.978 1.00 0.00 C HETATM 77 CD1 DTR A 5 6.304 2.138 3.756 1.00 0.00 C HETATM 78 NE1 DTR A 5 7.615 2.224 4.176 1.00 0.00 N HETATM 79 CE2 DTR A 5 8.149 3.389 3.634 1.00 0.00 C HETATM 80 CZ2 DTR A 5 9.437 3.921 3.765 1.00 0.00 C HETATM 81 CH2 DTR A 5 9.685 5.124 3.094 1.00 0.00 C HETATM 82 CZ3 DTR A 5 8.673 5.719 2.351 1.00 0.00 C HETATM 83 CE3 DTR A 5 7.379 5.201 2.210 1.00 0.00 C HETATM 84 CD2 DTR A 5 7.153 3.992 2.892 1.00 0.00 C HETATM 85 C DTR A 5 2.889 2.677 0.602 1.00 0.00 C HETATM 86 O DTR A 5 1.798 2.131 0.754 1.00 0.00 O HETATM 0 HZ3 DTR A 5 8.902 6.655 1.842 1.00 0.00 H new HETATM 0 HZ2 DTR A 5 10.206 3.425 4.358 1.00 0.00 H new HETATM 0 HH2 DTR A 5 10.668 5.592 3.154 1.00 0.00 H new HETATM 0 HE3 DTR A 5 6.609 5.696 1.619 1.00 0.00 H new HETATM 0 HE1 DTR A 5 8.103 1.557 4.774 1.00 0.00 H new HETATM 0 HD1 DTR A 5 5.627 1.327 4.024 1.00 0.00 H new HETATM 0 HB3 DTR A 5 4.716 4.331 1.671 1.00 0.00 H new HETATM 0 HB2 DTR A 5 3.888 3.704 3.083 1.00 0.00 H new HETATM 0 HA DTR A 5 4.870 1.943 0.812 1.00 0.00 H new HETATM 0 H DTR A 5 3.719 1.450 3.428 1.00 0.00 H new HETATM 97 N IAM A 6 3.138 3.619 -0.296 1.00 0.00 N HETATM 98 CA IAM A 6 2.099 4.087 -1.198 1.00 0.00 C HETATM 99 CB IAM A 6 1.660 2.885 -2.037 1.00 0.00 C HETATM 100 CG IAM A 6 0.352 3.104 -2.800 1.00 0.00 C HETATM 101 CD1 IAM A 6 -0.010 4.358 -3.181 1.00 0.00 C HETATM 102 CE1 IAM A 6 -1.224 4.562 -3.891 1.00 0.00 C HETATM 103 CZ IAM A 6 -2.023 3.503 -4.189 1.00 0.00 C HETATM 104 CE2 IAM A 6 -1.660 2.248 -3.810 1.00 0.00 C HETATM 105 CD2 IAM A 6 -0.446 2.045 -3.100 1.00 0.00 C HETATM 106 CT IAM A 6 -3.336 3.724 -4.960 1.00 0.00 C HETATM 107 NH IAM A 6 -3.388 2.802 -6.115 1.00 0.00 N HETATM 108 CI IAM A 6 -2.593 3.091 -7.329 1.00 0.00 C HETATM 109 CK1 IAM A 6 -3.269 2.444 -8.552 1.00 0.00 C HETATM 110 CK2 IAM A 6 -1.175 2.518 -7.161 1.00 0.00 C HETATM 111 C IAM A 6 0.893 4.615 -0.417 1.00 0.00 C HETATM 112 O IAM A 6 0.753 5.822 -0.226 1.00 0.00 O HETATM 0 HK23 IAM A 6 -0.697 2.977 -6.296 1.00 0.00 H new HETATM 0 HK22 IAM A 6 -1.233 1.440 -7.013 1.00 0.00 H new HETATM 0 HK21 IAM A 6 -0.588 2.730 -8.055 1.00 0.00 H new HETATM 0 HK13 IAM A 6 -3.330 1.366 -8.406 1.00 0.00 H new HETATM 0 HK12 IAM A 6 -4.273 2.851 -8.670 1.00 0.00 H new HETATM 0 HK11 IAM A 6 -2.683 2.657 -9.446 1.00 0.00 H new HETATM 0 HT2 IAM A 6 -4.189 3.551 -4.304 1.00 0.00 H new HETATM 0 HT1 IAM A 6 -3.400 4.757 -5.302 1.00 0.00 H new HETATM 0 HI IAM A 6 -2.533 4.169 -7.477 1.00 0.00 H new HETATM 0 HH IAM A 6 -3.972 1.967 -6.075 1.00 0.00 H new HETATM 0 HE2 IAM A 6 -2.300 1.399 -4.051 1.00 0.00 H new HETATM 0 HE1 IAM A 6 -1.515 5.567 -4.197 1.00 0.00 H new HETATM 0 HD2 IAM A 6 -0.154 1.040 -2.796 1.00 0.00 H new HETATM 0 HD1 IAM A 6 0.631 5.207 -2.942 1.00 0.00 H new HETATM 0 HB1 IAM A 6 2.449 2.645 -2.750 1.00 0.00 H new HETATM 0 HB IAM A 6 1.547 2.020 -1.383 1.00 0.00 H new HETATM 0 HA IAM A 6 2.482 4.898 -1.818 1.00 0.00 H new ATOM 131 N THR A 7 0.053 3.684 0.013 1.00 0.00 N ATOM 132 CA THR A 7 -1.135 4.041 0.769 1.00 0.00 C ATOM 133 C THR A 7 -1.567 2.878 1.664 1.00 0.00 C ATOM 134 O THR A 7 -0.739 2.073 2.086 1.00 0.00 O ATOM 135 CB THR A 7 -2.215 4.478 -0.224 1.00 0.00 C ATOM 136 OG1 THR A 7 -3.298 4.898 0.601 1.00 0.00 O ATOM 137 CG2 THR A 7 -2.787 3.302 -1.021 1.00 0.00 C ATOM 0 H THR A 7 0.172 2.684 -0.148 1.00 0.00 H new ATOM 0 HA THR A 7 -0.938 4.874 1.444 1.00 0.00 H new ATOM 0 HB THR A 7 -1.799 5.215 -0.911 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.041 5.199 0.037 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.549 3.666 -1.711 1.00 0.00 H new ATOM 0 HG22 THR A 7 -1.987 2.821 -1.584 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.233 2.581 -0.336 1.00 0.00 H new HETATM 145 N IYR A 8 -2.865 2.827 1.928 1.00 0.00 N HETATM 146 CA IYR A 8 -3.417 1.775 2.765 1.00 0.00 C HETATM 147 CB IYR A 8 -4.953 1.767 2.507 1.00 0.00 C HETATM 148 CC IYR A 8 -5.408 1.952 1.056 1.00 0.00 C HETATM 149 CD IYR A 8 -6.172 3.070 0.705 1.00 0.00 C HETATM 150 CE IYR A 8 -6.590 3.249 -0.610 1.00 0.00 C HETATM 151 IE IYR A 8 -7.762 4.954 -1.114 1.00 0.00 I HETATM 152 CF IYR A 8 -6.246 2.312 -1.582 1.00 0.00 C HETATM 153 OF IYR A 8 -6.659 2.483 -2.873 1.00 0.00 O HETATM 154 CG IYR A 8 -5.486 1.197 -1.240 1.00 0.00 C HETATM 155 CH IYR A 8 -5.065 1.017 0.075 1.00 0.00 C HETATM 156 C IYR A 8 -2.864 0.407 2.363 1.00 0.00 C HETATM 157 O IYR A 8 -2.165 0.287 1.358 1.00 0.00 O HETATM 0 HH IYR A 8 -4.467 0.145 0.340 1.00 0.00 H new HETATM 0 HG IYR A 8 -5.220 0.464 -2.002 1.00 0.00 H new HETATM 0 HF IYR A 8 -7.185 3.307 -2.942 1.00 0.00 H new HETATM 0 HD IYR A 8 -6.441 3.804 1.465 1.00 0.00 H new HETATM 0 HB3 IYR A 8 -5.354 0.821 2.871 1.00 0.00 H new HETATM 0 HB2 IYR A 8 -5.403 2.557 3.108 1.00 0.00 H new HETATM 0 HA IYR A 8 -3.163 1.958 3.809 1.00 0.00 H new HETATM 0 H IYR A 8 -3.481 3.380 1.332 1.00 0.00 H new ATOM 166 N THR A 9 -3.195 -0.590 3.171 1.00 0.00 N ATOM 167 CA THR A 9 -2.739 -1.945 2.911 1.00 0.00 C ATOM 168 C THR A 9 -3.472 -2.533 1.705 1.00 0.00 C ATOM 169 O THR A 9 -4.694 -2.435 1.606 1.00 0.00 O ATOM 170 CB THR A 9 -2.928 -2.760 4.193 1.00 0.00 C ATOM 171 OG1 THR A 9 -4.330 -3.014 4.241 1.00 0.00 O ATOM 172 CG2 THR A 9 -2.654 -1.939 5.455 1.00 0.00 C ATOM 0 H THR A 9 -3.773 -0.487 4.005 1.00 0.00 H new ATOM 0 HA THR A 9 -1.681 -1.963 2.648 1.00 0.00 H new ATOM 0 HB THR A 9 -2.266 -3.626 4.173 1.00 0.00 H new ATOM 0 HG1 THR A 9 -4.540 -3.539 5.041 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.802 -2.564 6.335 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.626 -1.576 5.437 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.338 -1.091 5.493 1.00 0.00 H new ATOM 180 N SER A 10 -2.694 -3.131 0.814 1.00 0.00 N ATOM 181 CA SER A 10 -3.253 -3.735 -0.382 1.00 0.00 C ATOM 182 C SER A 10 -2.285 -4.778 -0.944 1.00 0.00 C ATOM 183 O SER A 10 -2.590 -5.970 -0.957 1.00 0.00 O ATOM 184 CB SER A 10 -3.588 -2.645 -1.432 1.00 0.00 C ATOM 185 OG SER A 10 -4.589 -3.062 -2.366 1.00 0.00 O ATOM 0 H SER A 10 -1.680 -3.210 0.897 1.00 0.00 H new ATOM 0 HA SER A 10 -4.183 -4.243 -0.126 1.00 0.00 H new ATOM 0 HB2 SER A 10 -3.929 -1.746 -0.919 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.681 -2.378 -1.974 1.00 0.00 H new ATOM 0 HG SER A 10 -4.763 -2.338 -3.003 1.00 0.00 H new ATOM 191 N CYS A 11 -1.138 -4.292 -1.395 1.00 0.00 N ATOM 192 CA CYS A 11 -0.124 -5.168 -1.956 1.00 0.00 C ATOM 193 C CYS A 11 0.911 -4.303 -2.678 1.00 0.00 C ATOM 194 O CYS A 11 2.046 -3.999 -2.077 1.00 0.00 O ATOM 195 CB CYS A 11 -0.734 -6.221 -2.883 1.00 0.00 C ATOM 196 SG CYS A 11 -0.554 -7.949 -2.308 1.00 0.00 S ATOM 0 H CYS A 11 -0.889 -3.303 -1.383 1.00 0.00 H new ATOM 0 HA CYS A 11 0.363 -5.724 -1.155 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.795 -6.003 -3.008 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.272 -6.130 -3.866 1.00 0.00 H new TER 201 CYS A 11