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+ 142:sc= -1.1 (180deg=-2.37!) USER MOD Single : A 4 ASN : amide:sc= -0.766 K(o=-0.77,f=-2.5!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 2.400 5.589 -2.906 1.00 0.00 N ATOM 2 CA ILE A 1 1.773 5.166 -1.670 1.00 0.00 C ATOM 3 C ILE A 1 0.532 4.340 -1.979 1.00 0.00 C ATOM 4 O ILE A 1 -0.110 4.544 -3.007 1.00 0.00 O ATOM 5 CB ILE A 1 1.415 6.392 -0.836 1.00 0.00 C ATOM 6 CG1 ILE A 1 0.624 7.377 -1.692 1.00 0.00 C ATOM 7 CG2 ILE A 1 2.694 7.061 -0.340 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.840 6.947 -1.741 1.00 0.00 C ATOM 0 H1 ILE A 1 2.764 6.557 -2.797 1.00 0.00 H new ATOM 0 H2 ILE A 1 3.186 4.947 -3.134 1.00 0.00 H new ATOM 0 H3 ILE A 1 1.700 5.567 -3.675 1.00 0.00 H new ATOM 0 HA ILE A 1 2.465 4.546 -1.099 1.00 0.00 H new ATOM 0 HB ILE A 1 0.810 6.086 0.018 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.705 8.382 -1.278 1.00 0.00 H new ATOM 0 HG13 ILE A 1 1.037 7.413 -2.700 1.00 0.00 H new ATOM 0 HG21 ILE A 1 2.439 7.937 0.256 1.00 0.00 H new ATOM 0 HG22 ILE A 1 3.259 6.358 0.272 1.00 0.00 H new ATOM 0 HG23 ILE A 1 3.299 7.367 -1.193 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.406 7.650 -2.352 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -0.912 5.950 -2.175 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -1.249 6.934 -0.731 1.00 0.00 H new ATOM 22 N CYS A 2 0.228 3.423 -1.071 1.00 0.00 N ATOM 23 CA CYS A 2 -0.931 2.563 -1.237 1.00 0.00 C ATOM 24 C CYS A 2 -1.619 2.417 0.122 1.00 0.00 C ATOM 25 O CYS A 2 -1.034 2.736 1.156 1.00 0.00 O ATOM 26 CB CYS A 2 -0.549 1.207 -1.832 1.00 0.00 C ATOM 27 SG CYS A 2 -1.952 0.234 -2.490 1.00 0.00 S ATOM 0 H CYS A 2 0.764 3.257 -0.219 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.623 3.015 -1.947 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.171 1.368 -2.634 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.045 0.619 -1.065 1.00 0.00 H new ATOM 32 N CYS A 3 -2.851 1.934 0.076 1.00 0.00 N ATOM 33 CA CYS A 3 -3.626 1.741 1.292 1.00 0.00 C ATOM 34 C CYS A 3 -4.397 0.425 1.167 1.00 0.00 C ATOM 35 O CYS A 3 -5.623 0.427 1.075 1.00 0.00 O ATOM 36 CB CYS A 3 -4.556 2.925 1.563 1.00 0.00 C ATOM 37 SG CYS A 3 -4.902 3.239 3.333 1.00 0.00 S ATOM 0 H CYS A 3 -3.333 1.670 -0.783 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.955 1.687 2.150 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.115 3.822 1.129 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.501 2.752 1.047 1.00 0.00 H new ATOM 42 N ASN A 4 -3.645 -0.666 1.165 1.00 0.00 N ATOM 43 CA ASN A 4 -4.242 -1.986 1.053 1.00 0.00 C ATOM 44 C ASN A 4 -3.210 -3.043 1.447 1.00 0.00 C ATOM 45 O ASN A 4 -2.007 -2.791 1.399 1.00 0.00 O ATOM 46 CB ASN A 4 -4.686 -2.269 -0.383 1.00 0.00 C ATOM 47 CG ASN A 4 -6.172 -2.627 -0.438 1.00 0.00 C ATOM 48 OD1 ASN A 4 -6.568 -3.669 -0.934 1.00 0.00 O ATOM 49 ND2 ASN A 4 -6.970 -1.709 0.100 1.00 0.00 N ATOM 0 H ASN A 4 -2.628 -0.663 1.239 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.110 -2.021 1.712 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.496 -1.394 -1.005 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.096 -3.088 -0.795 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -7.979 -1.856 0.114 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -6.573 -0.858 0.498 1.00 0.00 H new ATOM 56 N PRO A 5 -3.730 -4.238 1.838 1.00 0.00 N ATOM 57 CA PRO A 5 -2.867 -5.335 2.240 1.00 0.00 C ATOM 58 C PRO A 5 -2.203 -5.983 1.024 1.00 0.00 C ATOM 59 O PRO A 5 -1.059 -6.429 1.100 1.00 0.00 O ATOM 60 CB PRO A 5 -3.772 -6.289 3.002 1.00 0.00 C ATOM 61 CG PRO A 5 -5.193 -5.925 2.602 1.00 0.00 C ATOM 62 CD PRO A 5 -5.150 -4.573 1.908 1.00 0.00 C ATOM 0 HA PRO A 5 -2.037 -5.010 2.867 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.548 -7.325 2.749 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.631 -6.186 4.078 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.608 -6.682 1.937 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.838 -5.883 3.480 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.595 -4.624 0.914 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.707 -3.822 2.468 1.00 0.00 H new ATOM 70 N ALA A 6 -2.949 -6.016 -0.071 1.00 0.00 N ATOM 71 CA ALA A 6 -2.447 -6.602 -1.302 1.00 0.00 C ATOM 72 C ALA A 6 -1.268 -5.773 -1.814 1.00 0.00 C ATOM 73 O ALA A 6 -0.479 -6.246 -2.631 1.00 0.00 O ATOM 74 CB ALA A 6 -3.583 -6.694 -2.324 1.00 0.00 C ATOM 0 H ALA A 6 -3.898 -5.646 -0.131 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.085 -7.615 -1.125 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.207 -7.134 -3.248 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.382 -7.318 -1.924 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.970 -5.696 -2.529 1.00 0.00 H new ATOM 80 N CYS A 7 -1.185 -4.549 -1.312 1.00 0.00 N ATOM 81 CA CYS A 7 -0.115 -3.649 -1.708 1.00 0.00 C ATOM 82 C CYS A 7 1.203 -4.196 -1.154 1.00 0.00 C ATOM 83 O CYS A 7 2.259 -4.008 -1.756 1.00 0.00 O ATOM 84 CB CYS A 7 -0.379 -2.216 -1.241 1.00 0.00 C ATOM 85 SG CYS A 7 -2.006 -1.537 -1.731 1.00 0.00 S ATOM 0 H CYS A 7 -1.841 -4.160 -0.635 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.060 -3.603 -2.796 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.299 -2.182 -0.154 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.403 -1.569 -1.638 1.00 0.00 H new ATOM 90 N GLY A 8 1.098 -4.861 -0.013 1.00 0.00 N ATOM 91 CA GLY A 8 2.267 -5.435 0.630 1.00 0.00 C ATOM 92 C GLY A 8 3.404 -4.416 0.710 1.00 0.00 C ATOM 93 O GLY A 8 3.363 -3.498 1.527 1.00 0.00 O ATOM 0 H GLY A 8 0.220 -5.015 0.483 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.006 -5.773 1.633 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.598 -6.312 0.074 1.00 0.00 H new ATOM 97 N PRO A 9 4.421 -4.618 -0.172 1.00 0.00 N ATOM 98 CA PRO A 9 5.568 -3.727 -0.207 1.00 0.00 C ATOM 99 C PRO A 9 5.209 -2.397 -0.873 1.00 0.00 C ATOM 100 O PRO A 9 6.076 -1.553 -1.091 1.00 0.00 O ATOM 101 CB PRO A 9 6.641 -4.496 -0.961 1.00 0.00 C ATOM 102 CG PRO A 9 5.911 -5.593 -1.719 1.00 0.00 C ATOM 103 CD PRO A 9 4.504 -5.695 -1.154 1.00 0.00 C ATOM 0 HA PRO A 9 5.917 -3.453 0.788 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.183 -3.842 -1.645 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.375 -4.917 -0.274 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.879 -5.364 -2.784 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.434 -6.543 -1.613 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.754 -5.577 -1.936 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.332 -6.667 -0.691 1.00 0.00 H new ATOM 111 N LYS A 10 3.927 -2.251 -1.177 1.00 0.00 N ATOM 112 CA LYS A 10 3.442 -1.038 -1.812 1.00 0.00 C ATOM 113 C LYS A 10 2.539 -0.281 -0.836 1.00 0.00 C ATOM 114 O LYS A 10 2.120 0.841 -1.115 1.00 0.00 O ATOM 115 CB LYS A 10 2.768 -1.364 -3.146 1.00 0.00 C ATOM 116 CG LYS A 10 2.454 -0.088 -3.930 1.00 0.00 C ATOM 117 CD LYS A 10 1.047 -0.144 -4.529 1.00 0.00 C ATOM 118 CE LYS A 10 0.683 1.183 -5.197 1.00 0.00 C ATOM 119 NZ LYS A 10 0.140 0.948 -6.553 1.00 0.00 N ATOM 0 H LYS A 10 3.210 -2.953 -0.995 1.00 0.00 H new ATOM 0 HA LYS A 10 4.274 -0.377 -2.054 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.419 -2.008 -3.738 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.848 -1.920 -2.966 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.539 0.777 -3.272 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.187 0.044 -4.726 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.991 -0.951 -5.260 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.323 -0.372 -3.746 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.052 1.712 -4.591 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.565 1.821 -5.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.102 1.859 -6.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.853 0.462 -7.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.714 0.357 -6.488 1.00 0.00 H new ATOM 133 N TYR A 11 2.267 -0.925 0.289 1.00 0.00 N ATOM 134 CA TYR A 11 1.422 -0.327 1.309 1.00 0.00 C ATOM 135 C TYR A 11 2.118 0.866 1.967 1.00 0.00 C ATOM 136 O TYR A 11 3.162 0.709 2.597 1.00 0.00 O ATOM 137 CB TYR A 11 1.196 -1.415 2.361 1.00 0.00 C ATOM 138 CG TYR A 11 0.268 -0.993 3.502 1.00 0.00 C ATOM 139 CD1 TYR A 11 -0.815 -0.179 3.245 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.515 -1.429 4.788 1.00 0.00 C ATOM 141 CE1 TYR A 11 -1.689 0.218 4.320 1.00 0.00 C ATOM 142 CE2 TYR A 11 -0.359 -1.032 5.862 1.00 0.00 C ATOM 143 CZ TYR A 11 -1.417 -0.228 5.575 1.00 0.00 C ATOM 144 OH TYR A 11 -2.242 0.146 6.589 1.00 0.00 O ATOM 0 H TYR A 11 2.617 -1.856 0.517 1.00 0.00 H new ATOM 0 HA TYR A 11 0.490 0.032 0.873 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.779 -2.296 1.874 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.159 -1.708 2.779 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.008 0.161 2.238 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.363 -2.067 4.989 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.541 0.855 4.133 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.178 -1.366 6.873 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.927 -0.248 7.429 1.00 0.00 H new ATOM 154 N SER A 12 1.511 2.031 1.798 1.00 0.00 N ATOM 155 CA SER A 12 2.059 3.251 2.367 1.00 0.00 C ATOM 156 C SER A 12 0.935 4.251 2.641 1.00 0.00 C ATOM 157 O SER A 12 0.885 5.318 2.028 1.00 0.00 O ATOM 158 CB SER A 12 3.107 3.869 1.440 1.00 0.00 C ATOM 159 OG SER A 12 4.311 4.186 2.132 1.00 0.00 O ATOM 0 H SER A 12 0.644 2.156 1.275 1.00 0.00 H new ATOM 0 HA SER A 12 2.550 3.000 3.307 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.327 3.175 0.628 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.701 4.773 0.986 1.00 0.00 H new ATOM 0 HG SER A 12 4.955 4.577 1.505 1.00 0.00 H new ATOM 165 N CYS A 13 0.060 3.874 3.561 1.00 0.00 N ATOM 166 CA CYS A 13 -1.060 4.726 3.924 1.00 0.00 C ATOM 167 C CYS A 13 -1.394 4.480 5.396 1.00 0.00 C ATOM 168 O CYS A 13 -2.449 3.932 5.713 1.00 0.00 O ATOM 169 CB CYS A 13 -2.269 4.487 3.017 1.00 0.00 C ATOM 170 SG CYS A 13 -3.854 5.129 3.665 1.00 0.00 S ATOM 0 H CYS A 13 0.104 2.989 4.067 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.785 5.771 3.785 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.075 4.948 2.048 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.370 3.415 2.845 1.00 0.00 H new HETATM 175 N NH2 A 14 -0.477 4.897 6.257 1.00 0.00 N TER 178 NH2 A 14