USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 90 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 ALA C :(H bumps) USER MOD NoAdj-H: A 5 DTR H : A 5 DTR N : A 4 ALA 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -117:sc= 0.367 (180deg=-1.41!) USER MOD Single : A 7 THR OG1 : rot -150:sc= -4.99! USER MOD Single : A 8 IYR OF : rot 7:sc= 1.03 USER MOD Single : A 9 THR OG1 : rot 8:sc= -0.211! USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.854 -8.275 3.651 1.00 0.00 N ATOM 2 CA CYS A 1 2.580 -8.136 2.964 1.00 0.00 C ATOM 3 C CYS A 1 2.306 -6.644 2.760 1.00 0.00 C ATOM 4 O CYS A 1 1.337 -6.108 3.294 1.00 0.00 O ATOM 5 CB CYS A 1 1.448 -8.825 3.729 1.00 0.00 C ATOM 6 SG CYS A 1 0.057 -9.398 2.687 1.00 0.00 S ATOM 0 H1 CYS A 1 4.060 -9.283 3.800 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.608 -7.849 3.074 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.807 -7.792 4.571 1.00 0.00 H new ATOM 0 HA CYS A 1 2.629 -8.632 1.994 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.859 -9.681 4.265 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.062 -8.134 4.479 1.00 0.00 H new ATOM 12 N LYS A 2 3.177 -6.015 1.983 1.00 0.00 N ATOM 13 CA LYS A 2 3.041 -4.597 1.700 1.00 0.00 C ATOM 14 C LYS A 2 4.214 -4.141 0.830 1.00 0.00 C ATOM 15 O LYS A 2 5.362 -4.501 1.089 1.00 0.00 O ATOM 16 CB LYS A 2 2.894 -3.804 2.999 1.00 0.00 C ATOM 17 CG LYS A 2 4.146 -2.971 3.279 1.00 0.00 C ATOM 18 CD LYS A 2 4.155 -1.692 2.439 1.00 0.00 C ATOM 19 CE LYS A 2 4.872 -0.559 3.173 1.00 0.00 C ATOM 20 NZ LYS A 2 6.050 -0.106 2.404 1.00 0.00 N ATOM 0 H LYS A 2 3.980 -6.463 1.541 1.00 0.00 H new ATOM 0 HA LYS A 2 2.130 -4.407 1.133 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.025 -3.149 2.933 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.715 -4.488 3.828 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.187 -2.715 4.338 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.036 -3.561 3.059 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.649 -1.882 1.486 1.00 0.00 H new ATOM 0 HD3 LYS A 2 3.131 -1.393 2.214 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.187 0.275 3.324 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.184 -0.898 4.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.914 -0.283 2.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 6.100 -0.628 1.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 5.967 0.912 2.209 1.00 0.00 H new ATOM 33 N PHE A 3 3.887 -3.354 -0.184 1.00 0.00 N ATOM 34 CA PHE A 3 4.899 -2.843 -1.093 1.00 0.00 C ATOM 35 C PHE A 3 5.230 -1.382 -0.781 1.00 0.00 C ATOM 36 O PHE A 3 6.358 -1.063 -0.413 1.00 0.00 O ATOM 37 CB PHE A 3 4.318 -2.932 -2.504 1.00 0.00 C ATOM 38 CG PHE A 3 5.014 -3.957 -3.402 1.00 0.00 C ATOM 39 CD1 PHE A 3 4.776 -5.286 -3.227 1.00 0.00 C ATOM 40 CD2 PHE A 3 5.871 -3.541 -4.373 1.00 0.00 C ATOM 41 CE1 PHE A 3 5.422 -6.237 -4.059 1.00 0.00 C ATOM 42 CE2 PHE A 3 6.517 -4.494 -5.205 1.00 0.00 C ATOM 43 CZ PHE A 3 6.280 -5.822 -5.030 1.00 0.00 C ATOM 0 H PHE A 3 2.935 -3.057 -0.397 1.00 0.00 H new ATOM 0 HA PHE A 3 5.816 -3.424 -0.993 1.00 0.00 H new ATOM 0 HB2 PHE A 3 3.260 -3.185 -2.435 1.00 0.00 H new ATOM 0 HB3 PHE A 3 4.381 -1.951 -2.974 1.00 0.00 H new ATOM 0 HD1 PHE A 3 4.096 -5.616 -2.456 1.00 0.00 H new ATOM 0 HD2 PHE A 3 6.060 -2.487 -4.511 1.00 0.00 H new ATOM 0 HE1 PHE A 3 5.232 -7.291 -3.921 1.00 0.00 H new ATOM 0 HE2 PHE A 3 7.197 -4.164 -5.977 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.773 -6.547 -5.661 1.00 0.00 H new ATOM 53 N ALA A 4 4.224 -0.534 -0.939 1.00 0.00 N ATOM 54 CA ALA A 4 4.394 0.885 -0.680 1.00 0.00 C ATOM 55 C ALA A 4 3.055 1.599 -0.879 1.00 0.00 C ATOM 56 O ALA A 4 2.727 2.011 -1.991 1.00 0.00 O ATOM 57 CB ALA A 4 5.493 1.443 -1.586 1.00 0.00 C ATOM 0 H ALA A 4 3.288 -0.803 -1.243 1.00 0.00 H new ATOM 0 HA ALA A 4 4.707 1.052 0.351 1.00 0.00 H new ATOM 0 HB1 ALA A 4 5.620 2.508 -1.391 1.00 0.00 H new ATOM 0 HB2 ALA A 4 6.430 0.923 -1.384 1.00 0.00 H new ATOM 0 HB3 ALA A 4 5.214 1.296 -2.629 1.00 0.00 H new HETATM 63 N DTR A 5 2.318 1.724 0.214 1.00 0.00 N HETATM 64 CA DTR A 5 1.023 2.382 0.172 1.00 0.00 C HETATM 65 CB DTR A 5 1.299 3.886 0.252 1.00 0.00 C HETATM 66 CG DTR A 5 2.751 4.234 0.587 1.00 0.00 C HETATM 67 CD1 DTR A 5 3.587 5.031 -0.093 1.00 0.00 C HETATM 68 NE1 DTR A 5 4.823 5.105 0.514 1.00 0.00 N HETATM 69 CE2 DTR A 5 4.775 4.308 1.652 1.00 0.00 C HETATM 70 CZ2 DTR A 5 5.771 4.055 2.603 1.00 0.00 C HETATM 71 CH2 DTR A 5 5.425 3.199 3.655 1.00 0.00 C HETATM 72 CZ3 DTR A 5 4.146 2.655 3.708 1.00 0.00 C HETATM 73 CE3 DTR A 5 3.138 2.899 2.768 1.00 0.00 C HETATM 74 CD2 DTR A 5 3.510 3.761 1.720 1.00 0.00 C HETATM 75 C DTR A 5 0.191 1.863 1.347 1.00 0.00 C HETATM 76 O DTR A 5 0.621 0.963 2.066 1.00 0.00 O HETATM 0 HZ3 DTR A 5 3.912 1.992 4.541 1.00 0.00 H new HETATM 0 HZ2 DTR A 5 6.763 4.501 2.528 1.00 0.00 H new HETATM 0 HH2 DTR A 5 6.154 2.960 4.429 1.00 0.00 H new HETATM 0 HE3 DTR A 5 2.145 2.457 2.842 1.00 0.00 H new HETATM 0 HE1 DTR A 5 5.625 5.645 0.188 1.00 0.00 H new HETATM 0 HD1 DTR A 5 3.323 5.555 -1.011 1.00 0.00 H new HETATM 0 HB3 DTR A 5 1.037 4.345 -0.701 1.00 0.00 H new HETATM 0 HB2 DTR A 5 0.647 4.325 1.007 1.00 0.00 H new HETATM 0 HA DTR A 5 0.458 2.178 -0.737 1.00 0.00 H new HETATM 87 N IAM A 6 -0.984 2.453 1.505 1.00 0.00 N HETATM 88 CA IAM A 6 -1.880 2.061 2.581 1.00 0.00 C HETATM 89 CB IAM A 6 -2.036 3.275 3.498 1.00 0.00 C HETATM 90 CG IAM A 6 -2.868 4.409 2.893 1.00 0.00 C HETATM 91 CD1 IAM A 6 -4.136 4.631 3.332 1.00 0.00 C HETATM 92 CE1 IAM A 6 -4.907 5.684 2.772 1.00 0.00 C HETATM 93 CZ IAM A 6 -4.379 6.468 1.794 1.00 0.00 C HETATM 94 CE2 IAM A 6 -3.110 6.246 1.355 1.00 0.00 C HETATM 95 CD2 IAM A 6 -2.339 5.193 1.917 1.00 0.00 C HETATM 96 CT IAM A 6 -5.214 7.608 1.187 1.00 0.00 C HETATM 97 NH IAM A 6 -5.201 7.496 -0.287 1.00 0.00 N HETATM 98 CI IAM A 6 -4.733 8.632 -1.112 1.00 0.00 C HETATM 99 CK1 IAM A 6 -5.948 9.375 -1.698 1.00 0.00 C HETATM 100 CK2 IAM A 6 -3.850 8.105 -2.256 1.00 0.00 C HETATM 101 C IAM A 6 -3.254 1.670 2.034 1.00 0.00 C HETATM 102 O IAM A 6 -3.814 0.647 2.428 1.00 0.00 O HETATM 0 HK23 IAM A 6 -2.990 7.580 -1.840 1.00 0.00 H new HETATM 0 HK22 IAM A 6 -4.428 7.420 -2.876 1.00 0.00 H new HETATM 0 HK21 IAM A 6 -3.505 8.941 -2.864 1.00 0.00 H new HETATM 0 HK13 IAM A 6 -6.529 8.691 -2.317 1.00 0.00 H new HETATM 0 HK12 IAM A 6 -6.572 9.748 -0.886 1.00 0.00 H new HETATM 0 HK11 IAM A 6 -5.604 10.212 -2.306 1.00 0.00 H new HETATM 0 HT2 IAM A 6 -6.238 7.560 1.557 1.00 0.00 H new HETATM 0 HT1 IAM A 6 -4.809 8.573 1.493 1.00 0.00 H new HETATM 0 HI IAM A 6 -4.153 9.317 -0.493 1.00 0.00 H new HETATM 0 HH IAM A 6 -5.515 6.635 -0.736 1.00 0.00 H new HETATM 0 HE2 IAM A 6 -2.685 6.875 0.573 1.00 0.00 H new HETATM 0 HE1 IAM A 6 -5.922 5.864 3.126 1.00 0.00 H new HETATM 0 HD2 IAM A 6 -1.323 5.014 1.565 1.00 0.00 H new HETATM 0 HD1 IAM A 6 -4.560 4.001 4.114 1.00 0.00 H new HETATM 0 HB1 IAM A 6 -2.500 2.955 4.431 1.00 0.00 H new HETATM 0 HB IAM A 6 -1.047 3.658 3.749 1.00 0.00 H new HETATM 0 HA IAM A 6 -1.471 1.201 3.111 1.00 0.00 H new ATOM 121 N THR A 7 -3.757 2.502 1.135 1.00 0.00 N ATOM 122 CA THR A 7 -5.055 2.257 0.531 1.00 0.00 C ATOM 123 C THR A 7 -5.032 0.951 -0.267 1.00 0.00 C ATOM 124 O THR A 7 -4.962 -0.133 0.310 1.00 0.00 O ATOM 125 CB THR A 7 -5.424 3.478 -0.313 1.00 0.00 C ATOM 126 OG1 THR A 7 -5.647 4.509 0.645 1.00 0.00 O ATOM 127 CG2 THR A 7 -6.775 3.320 -1.013 1.00 0.00 C ATOM 0 H THR A 7 -3.288 3.348 0.810 1.00 0.00 H new ATOM 0 HA THR A 7 -5.826 2.126 1.290 1.00 0.00 H new ATOM 0 HB THR A 7 -4.648 3.651 -1.058 1.00 0.00 H new ATOM 0 HG1 THR A 7 -6.310 5.141 0.297 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.988 4.214 -1.598 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.744 2.453 -1.673 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.557 3.180 -0.267 1.00 0.00 H new HETATM 135 N IYR A 8 -5.094 1.098 -1.583 1.00 0.00 N HETATM 136 CA IYR A 8 -5.082 -0.056 -2.466 1.00 0.00 C HETATM 137 CB IYR A 8 -4.518 0.438 -3.831 1.00 0.00 C HETATM 138 CC IYR A 8 -3.554 1.629 -3.787 1.00 0.00 C HETATM 139 CD IYR A 8 -3.509 2.526 -4.858 1.00 0.00 C HETATM 140 CE IYR A 8 -2.636 3.609 -4.829 1.00 0.00 C HETATM 141 IE IYR A 8 -2.577 4.953 -6.481 1.00 0.00 I HETATM 142 CF IYR A 8 -1.808 3.803 -3.727 1.00 0.00 C HETATM 143 OF IYR A 8 -0.948 4.865 -3.697 1.00 0.00 O HETATM 144 CG IYR A 8 -1.848 2.915 -2.655 1.00 0.00 C HETATM 145 CH IYR A 8 -2.721 1.830 -2.682 1.00 0.00 C HETATM 146 C IYR A 8 -4.146 -1.144 -1.934 1.00 0.00 C HETATM 147 O IYR A 8 -4.556 -1.981 -1.131 1.00 0.00 O HETATM 0 HH IYR A 8 -2.755 1.137 -1.841 1.00 0.00 H new HETATM 0 HG IYR A 8 -1.196 3.069 -1.795 1.00 0.00 H new HETATM 0 HF IYR A 8 -1.117 5.445 -4.469 1.00 0.00 H new HETATM 0 HD IYR A 8 -4.160 2.377 -5.719 1.00 0.00 H new HETATM 0 HB3 IYR A 8 -4.006 -0.397 -4.310 1.00 0.00 H new HETATM 0 HB2 IYR A 8 -5.359 0.705 -4.470 1.00 0.00 H new HETATM 0 HA IYR A 8 -6.086 -0.473 -2.548 1.00 0.00 H new HETATM 0 H IYR A 8 -4.767 2.003 -1.922 1.00 0.00 H new ATOM 156 N THR A 9 -2.908 -1.095 -2.404 1.00 0.00 N ATOM 157 CA THR A 9 -1.911 -2.067 -1.987 1.00 0.00 C ATOM 158 C THR A 9 -2.517 -3.473 -1.954 1.00 0.00 C ATOM 159 O THR A 9 -3.603 -3.697 -2.483 1.00 0.00 O ATOM 160 CB THR A 9 -1.349 -1.617 -0.637 1.00 0.00 C ATOM 161 OG1 THR A 9 -2.450 -1.747 0.260 1.00 0.00 O ATOM 162 CG2 THR A 9 -1.021 -0.123 -0.607 1.00 0.00 C ATOM 0 H THR A 9 -2.573 -0.398 -3.069 1.00 0.00 H new ATOM 0 HA THR A 9 -1.087 -2.119 -2.699 1.00 0.00 H new ATOM 0 HB THR A 9 -0.451 -2.191 -0.410 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.194 -2.192 -0.197 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.626 0.143 0.373 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.277 0.102 -1.371 1.00 0.00 H new ATOM 0 HG23 THR A 9 -1.926 0.452 -0.802 1.00 0.00 H new ATOM 170 N SER A 10 -1.788 -4.381 -1.325 1.00 0.00 N ATOM 171 CA SER A 10 -2.237 -5.759 -1.216 1.00 0.00 C ATOM 172 C SER A 10 -2.553 -6.092 0.244 1.00 0.00 C ATOM 173 O SER A 10 -3.278 -7.045 0.524 1.00 0.00 O ATOM 174 CB SER A 10 -1.177 -6.723 -1.805 1.00 0.00 C ATOM 175 OG SER A 10 -1.732 -7.974 -2.220 1.00 0.00 O ATOM 0 H SER A 10 -0.888 -4.190 -0.885 1.00 0.00 H new ATOM 0 HA SER A 10 -3.151 -5.885 -1.796 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.693 -6.246 -2.657 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.403 -6.904 -1.059 1.00 0.00 H new ATOM 0 HG SER A 10 -1.022 -8.542 -2.584 1.00 0.00 H new ATOM 181 N CYS A 11 -1.993 -5.287 1.136 1.00 0.00 N ATOM 182 CA CYS A 11 -2.205 -5.483 2.558 1.00 0.00 C ATOM 183 C CYS A 11 -1.491 -4.360 3.311 1.00 0.00 C ATOM 184 O CYS A 11 -0.540 -4.656 4.178 1.00 0.00 O ATOM 185 CB CYS A 11 -1.734 -6.867 3.014 1.00 0.00 C ATOM 186 SG CYS A 11 -0.608 -7.717 1.849 1.00 0.00 S ATOM 0 H CYS A 11 -1.392 -4.497 0.900 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.272 -5.443 2.778 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.230 -6.765 3.975 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.608 -7.497 3.177 1.00 0.00 H new TER 191 CYS A 11