USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 86 hydrogens (2 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 Single : A 1 ILE N :NH3+ 158:sc= -0.141 (180deg=-0.874) USER MOD Single : A 4 ASN : amide:sc= -0.131 K(o=-0.13,f=-2.2!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot -100:sc= 0.339 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.101 6.158 -3.060 1.00 0.00 N ATOM 2 CA ILE A 1 0.724 5.510 -1.820 1.00 0.00 C ATOM 3 C ILE A 1 -0.568 4.730 -2.018 1.00 0.00 C ATOM 4 O ILE A 1 -1.412 5.118 -2.824 1.00 0.00 O ATOM 5 CB ILE A 1 0.560 6.561 -0.727 1.00 0.00 C ATOM 6 CG1 ILE A 1 -0.163 7.779 -1.294 1.00 0.00 C ATOM 7 CG2 ILE A 1 1.936 6.979 -0.213 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.814 8.560 -0.156 1.00 0.00 C ATOM 0 H1 ILE A 1 1.732 6.959 -2.855 1.00 0.00 H new ATOM 0 H2 ILE A 1 1.593 5.476 -3.672 1.00 0.00 H new ATOM 0 H3 ILE A 1 0.248 6.505 -3.544 1.00 0.00 H new ATOM 0 HA ILE A 1 1.504 4.811 -1.518 1.00 0.00 H new ATOM 0 HB ILE A 1 -0.023 6.143 0.093 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.541 8.416 -1.830 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -0.920 7.464 -2.013 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.820 7.730 0.568 1.00 0.00 H new ATOM 0 HG22 ILE A 1 2.452 6.109 0.194 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.520 7.396 -1.034 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.331 9.430 -0.561 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.530 7.921 0.361 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.047 8.887 0.546 1.00 0.00 H new ATOM 22 N CYS A 2 -0.687 3.642 -1.271 1.00 0.00 N ATOM 23 CA CYS A 2 -1.870 2.802 -1.356 1.00 0.00 C ATOM 24 C CYS A 2 -2.135 2.203 0.026 1.00 0.00 C ATOM 25 O CYS A 2 -1.262 1.559 0.606 1.00 0.00 O ATOM 26 CB CYS A 2 -1.719 1.720 -2.427 1.00 0.00 C ATOM 27 SG CYS A 2 -0.291 0.600 -2.190 1.00 0.00 S ATOM 0 H CYS A 2 0.016 3.323 -0.604 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.726 3.405 -1.659 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.631 1.123 -2.452 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.627 2.202 -3.400 1.00 0.00 H new ATOM 32 N CYS A 3 -3.344 2.438 0.515 1.00 0.00 N ATOM 33 CA CYS A 3 -3.735 1.930 1.819 1.00 0.00 C ATOM 34 C CYS A 3 -4.429 0.580 1.621 1.00 0.00 C ATOM 35 O CYS A 3 -5.610 0.434 1.929 1.00 0.00 O ATOM 36 CB CYS A 3 -4.625 2.924 2.570 1.00 0.00 C ATOM 37 SG CYS A 3 -4.735 2.641 4.375 1.00 0.00 S ATOM 0 H CYS A 3 -4.065 2.973 0.032 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.849 1.795 2.440 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.247 3.932 2.396 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.629 2.883 2.148 1.00 0.00 H new ATOM 42 N ASN A 4 -3.664 -0.372 1.108 1.00 0.00 N ATOM 43 CA ASN A 4 -4.190 -1.704 0.863 1.00 0.00 C ATOM 44 C ASN A 4 -3.140 -2.743 1.262 1.00 0.00 C ATOM 45 O ASN A 4 -1.942 -2.506 1.118 1.00 0.00 O ATOM 46 CB ASN A 4 -4.516 -1.906 -0.618 1.00 0.00 C ATOM 47 CG ASN A 4 -5.898 -1.342 -0.956 1.00 0.00 C ATOM 48 OD1 ASN A 4 -6.739 -1.133 -0.098 1.00 0.00 O ATOM 49 ND2 ASN A 4 -6.084 -1.108 -2.253 1.00 0.00 N ATOM 0 H ASN A 4 -2.684 -0.247 0.855 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.101 -1.819 1.450 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -3.759 -1.416 -1.231 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.483 -2.968 -0.860 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -6.973 -0.731 -2.581 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -5.337 -1.306 -2.919 1.00 0.00 H new ATOM 56 N PRO A 5 -3.641 -3.902 1.767 1.00 0.00 N ATOM 57 CA PRO A 5 -2.759 -4.978 2.187 1.00 0.00 C ATOM 58 C PRO A 5 -2.179 -5.716 0.978 1.00 0.00 C ATOM 59 O PRO A 5 -1.096 -6.291 1.060 1.00 0.00 O ATOM 60 CB PRO A 5 -3.619 -5.869 3.070 1.00 0.00 C ATOM 61 CG PRO A 5 -5.059 -5.519 2.738 1.00 0.00 C ATOM 62 CD PRO A 5 -5.054 -4.218 1.951 1.00 0.00 C ATOM 0 HA PRO A 5 -1.888 -4.618 2.734 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.418 -6.922 2.875 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.408 -5.694 4.125 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.521 -6.316 2.155 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.645 -5.411 3.650 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.562 -4.332 0.994 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.570 -3.425 2.493 1.00 0.00 H new ATOM 70 N ALA A 6 -2.926 -5.672 -0.114 1.00 0.00 N ATOM 71 CA ALA A 6 -2.500 -6.329 -1.339 1.00 0.00 C ATOM 72 C ALA A 6 -1.220 -5.665 -1.850 1.00 0.00 C ATOM 73 O ALA A 6 -0.434 -6.288 -2.561 1.00 0.00 O ATOM 74 CB ALA A 6 -3.633 -6.280 -2.367 1.00 0.00 C ATOM 0 H ALA A 6 -3.824 -5.192 -0.177 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.275 -7.379 -1.152 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.313 -6.773 -3.285 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.509 -6.791 -1.968 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.885 -5.241 -2.582 1.00 0.00 H new ATOM 80 N CYS A 7 -1.051 -4.407 -1.467 1.00 0.00 N ATOM 81 CA CYS A 7 0.120 -3.650 -1.877 1.00 0.00 C ATOM 82 C CYS A 7 1.349 -4.266 -1.206 1.00 0.00 C ATOM 83 O CYS A 7 2.457 -4.186 -1.736 1.00 0.00 O ATOM 84 CB CYS A 7 -0.024 -2.163 -1.551 1.00 0.00 C ATOM 85 SG CYS A 7 -1.430 -1.330 -2.372 1.00 0.00 S ATOM 0 H CYS A 7 -1.706 -3.893 -0.877 1.00 0.00 H new ATOM 0 HA CYS A 7 0.232 -3.707 -2.960 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.133 -2.051 -0.472 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.897 -1.653 -1.833 1.00 0.00 H new ATOM 90 N GLY A 8 1.113 -4.868 -0.048 1.00 0.00 N ATOM 91 CA GLY A 8 2.187 -5.496 0.701 1.00 0.00 C ATOM 92 C GLY A 8 3.391 -4.560 0.825 1.00 0.00 C ATOM 93 O GLY A 8 3.369 -3.617 1.613 1.00 0.00 O ATOM 0 H GLY A 8 0.194 -4.933 0.389 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.831 -5.769 1.694 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.489 -6.419 0.206 1.00 0.00 H new ATOM 97 N PRO A 9 4.440 -4.862 0.013 1.00 0.00 N ATOM 98 CA PRO A 9 5.650 -4.058 0.024 1.00 0.00 C ATOM 99 C PRO A 9 5.430 -2.727 -0.697 1.00 0.00 C ATOM 100 O PRO A 9 6.369 -1.954 -0.880 1.00 0.00 O ATOM 101 CB PRO A 9 6.705 -4.927 -0.642 1.00 0.00 C ATOM 102 CG PRO A 9 5.942 -5.992 -1.413 1.00 0.00 C ATOM 103 CD PRO A 9 4.501 -5.972 -0.933 1.00 0.00 C ATOM 0 HA PRO A 9 5.960 -3.778 1.031 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.333 -4.337 -1.309 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.364 -5.379 0.100 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.990 -5.796 -2.484 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.386 -6.974 -1.248 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.810 -5.824 -1.762 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.229 -6.914 -0.456 1.00 0.00 H new ATOM 111 N LYS A 10 4.184 -2.500 -1.087 1.00 0.00 N ATOM 112 CA LYS A 10 3.830 -1.275 -1.784 1.00 0.00 C ATOM 113 C LYS A 10 2.862 -0.464 -0.919 1.00 0.00 C ATOM 114 O LYS A 10 2.487 0.650 -1.280 1.00 0.00 O ATOM 115 CB LYS A 10 3.290 -1.591 -3.180 1.00 0.00 C ATOM 116 CG LYS A 10 3.068 -0.308 -3.984 1.00 0.00 C ATOM 117 CD LYS A 10 1.651 -0.262 -4.562 1.00 0.00 C ATOM 118 CE LYS A 10 1.625 -0.807 -5.991 1.00 0.00 C ATOM 119 NZ LYS A 10 0.436 -1.666 -6.196 1.00 0.00 N ATOM 0 H LYS A 10 3.407 -3.143 -0.934 1.00 0.00 H new ATOM 0 HA LYS A 10 4.713 -0.656 -1.941 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.991 -2.238 -3.707 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.351 -2.139 -3.096 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.232 0.559 -3.345 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.797 -0.250 -4.793 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.979 -0.846 -3.934 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.284 0.764 -4.553 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.611 0.019 -6.702 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.532 -1.379 -6.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.433 -2.028 -7.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.466 -2.464 -5.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.427 -1.110 -6.031 1.00 0.00 H new ATOM 133 N TYR A 11 2.487 -1.054 0.206 1.00 0.00 N ATOM 134 CA TYR A 11 1.571 -0.400 1.124 1.00 0.00 C ATOM 135 C TYR A 11 2.194 0.869 1.710 1.00 0.00 C ATOM 136 O TYR A 11 3.267 0.817 2.309 1.00 0.00 O ATOM 137 CB TYR A 11 1.321 -1.400 2.254 1.00 0.00 C ATOM 138 CG TYR A 11 0.439 -0.858 3.381 1.00 0.00 C ATOM 139 CD1 TYR A 11 -0.815 -0.357 3.094 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.895 -0.872 4.683 1.00 0.00 C ATOM 141 CE1 TYR A 11 -1.646 0.153 4.155 1.00 0.00 C ATOM 142 CE2 TYR A 11 0.064 -0.362 5.744 1.00 0.00 C ATOM 143 CZ TYR A 11 -1.165 0.125 5.427 1.00 0.00 C ATOM 144 OH TYR A 11 -1.950 0.606 6.427 1.00 0.00 O ATOM 0 H TYR A 11 2.801 -1.978 0.503 1.00 0.00 H new ATOM 0 HA TYR A 11 0.654 -0.112 0.610 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.854 -2.293 1.838 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.280 -1.707 2.672 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.173 -0.347 2.075 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.875 -1.265 4.907 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.629 0.549 3.945 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.409 -0.367 6.767 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.668 1.517 6.655 1.00 0.00 H new ATOM 154 N SER A 12 1.495 1.977 1.516 1.00 0.00 N ATOM 155 CA SER A 12 1.968 3.257 2.018 1.00 0.00 C ATOM 156 C SER A 12 0.787 4.088 2.525 1.00 0.00 C ATOM 157 O SER A 12 0.320 4.994 1.837 1.00 0.00 O ATOM 158 CB SER A 12 2.731 4.025 0.938 1.00 0.00 C ATOM 159 OG SER A 12 4.084 4.269 1.311 1.00 0.00 O ATOM 0 H SER A 12 0.605 2.016 1.019 1.00 0.00 H new ATOM 0 HA SER A 12 2.654 3.068 2.844 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.708 3.459 0.007 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.231 4.974 0.747 1.00 0.00 H new ATOM 0 HG SER A 12 4.537 4.760 0.594 1.00 0.00 H new ATOM 165 N CYS A 13 0.339 3.748 3.726 1.00 0.00 N ATOM 166 CA CYS A 13 -0.779 4.452 4.333 1.00 0.00 C ATOM 167 C CYS A 13 -0.592 4.429 5.851 1.00 0.00 C ATOM 168 O CYS A 13 -0.731 5.456 6.513 1.00 0.00 O ATOM 169 CB CYS A 13 -2.121 3.850 3.914 1.00 0.00 C ATOM 170 SG CYS A 13 -3.543 4.349 4.952 1.00 0.00 S ATOM 0 H CYS A 13 0.729 2.996 4.294 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.795 5.485 3.985 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.325 4.135 2.882 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.038 2.763 3.934 1.00 0.00 H new HETATM 175 N NH2 A 14 -0.280 3.246 6.359 1.00 0.00 N TER 178 NH2 A 14