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+ 162:sc= -0.409 (180deg=-1.44!) USER MOD Single : A 4 ASN : amide:sc= -0.732 X(o=-0.73,f=-0.46) 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 1.306 6.623 -2.952 1.00 0.00 N ATOM 2 CA ILE A 1 1.118 5.825 -1.757 1.00 0.00 C ATOM 3 C ILE A 1 -0.063 4.885 -1.945 1.00 0.00 C ATOM 4 O ILE A 1 -1.081 5.271 -2.516 1.00 0.00 O ATOM 5 CB ILE A 1 0.892 6.747 -0.561 1.00 0.00 C ATOM 6 CG1 ILE A 1 0.211 8.030 -1.029 1.00 0.00 C ATOM 7 CG2 ILE A 1 2.235 7.088 0.079 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.510 8.682 0.148 1.00 0.00 C ATOM 0 H1 ILE A 1 1.891 7.453 -2.727 1.00 0.00 H new ATOM 0 H2 ILE A 1 1.781 6.052 -3.680 1.00 0.00 H new ATOM 0 H3 ILE A 1 0.381 6.938 -3.308 1.00 0.00 H new ATOM 0 HA ILE A 1 2.008 5.224 -1.572 1.00 0.00 H new ATOM 0 HB ILE A 1 0.258 6.245 0.170 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.950 8.717 -1.442 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -0.499 7.808 -1.826 1.00 0.00 H new ATOM 0 HG21 ILE A 1 2.074 7.746 0.933 1.00 0.00 H new ATOM 0 HG22 ILE A 1 2.722 6.172 0.413 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.869 7.590 -0.652 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -0.997 9.598 -0.186 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.260 7.995 0.541 1.00 0.00 H new ATOM 0 HD13 ILE A 1 0.211 8.918 0.931 1.00 0.00 H new ATOM 22 N CYS A 2 0.105 3.666 -1.455 1.00 0.00 N ATOM 23 CA CYS A 2 -0.941 2.664 -1.564 1.00 0.00 C ATOM 24 C CYS A 2 -1.649 2.560 -0.212 1.00 0.00 C ATOM 25 O CYS A 2 -1.039 2.785 0.832 1.00 0.00 O ATOM 26 CB CYS A 2 -0.387 1.314 -2.023 1.00 0.00 C ATOM 27 SG CYS A 2 -1.646 0.135 -2.637 1.00 0.00 S ATOM 0 H CYS A 2 0.951 3.349 -0.981 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.658 2.966 -2.327 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.344 1.487 -2.813 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.146 0.854 -1.191 1.00 0.00 H new ATOM 32 N CYS A 3 -2.928 2.218 -0.274 1.00 0.00 N ATOM 33 CA CYS A 3 -3.726 2.082 0.934 1.00 0.00 C ATOM 34 C CYS A 3 -4.490 0.759 0.857 1.00 0.00 C ATOM 35 O CYS A 3 -5.712 0.749 0.722 1.00 0.00 O ATOM 36 CB CYS A 3 -4.667 3.273 1.127 1.00 0.00 C ATOM 37 SG CYS A 3 -5.245 3.522 2.845 1.00 0.00 S ATOM 0 H CYS A 3 -3.431 2.031 -1.141 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.072 2.074 1.806 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.158 4.178 0.795 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.535 3.140 0.482 1.00 0.00 H new ATOM 42 N ASN A 4 -3.737 -0.329 0.946 1.00 0.00 N ATOM 43 CA ASN A 4 -4.327 -1.655 0.889 1.00 0.00 C ATOM 44 C ASN A 4 -3.308 -2.684 1.382 1.00 0.00 C ATOM 45 O ASN A 4 -2.103 -2.444 1.328 1.00 0.00 O ATOM 46 CB ASN A 4 -4.716 -2.023 -0.544 1.00 0.00 C ATOM 47 CG ASN A 4 -6.219 -2.289 -0.654 1.00 0.00 C ATOM 48 OD1 ASN A 4 -7.037 -1.640 -0.023 1.00 0.00 O ATOM 49 ND2 ASN A 4 -6.534 -3.276 -1.487 1.00 0.00 N ATOM 0 H ASN A 4 -2.723 -0.318 1.057 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.219 -1.655 1.516 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.436 -1.215 -1.219 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.163 -2.908 -0.859 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -7.511 -3.531 -1.629 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -5.798 -3.778 -1.984 1.00 0.00 H new ATOM 56 N PRO A 5 -3.844 -3.838 1.863 1.00 0.00 N ATOM 57 CA PRO A 5 -2.993 -4.904 2.365 1.00 0.00 C ATOM 58 C PRO A 5 -2.320 -5.656 1.215 1.00 0.00 C ATOM 59 O PRO A 5 -1.186 -6.114 1.349 1.00 0.00 O ATOM 60 CB PRO A 5 -3.915 -5.786 3.191 1.00 0.00 C ATOM 61 CG PRO A 5 -5.328 -5.446 2.744 1.00 0.00 C ATOM 62 CD PRO A 5 -5.266 -4.157 1.942 1.00 0.00 C ATOM 0 HA PRO A 5 -2.168 -4.533 2.972 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.697 -6.841 3.027 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.786 -5.596 4.257 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.741 -6.253 2.139 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.983 -5.327 3.607 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.698 -4.287 0.950 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.824 -3.359 2.431 1.00 0.00 H new ATOM 70 N ALA A 6 -3.046 -5.760 0.112 1.00 0.00 N ATOM 71 CA ALA A 6 -2.533 -6.448 -1.060 1.00 0.00 C ATOM 72 C ALA A 6 -1.327 -5.682 -1.608 1.00 0.00 C ATOM 73 O ALA A 6 -0.568 -6.210 -2.419 1.00 0.00 O ATOM 74 CB ALA A 6 -3.649 -6.594 -2.096 1.00 0.00 C ATOM 0 H ALA A 6 -3.986 -5.379 0.005 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.197 -7.451 -0.799 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.264 -7.110 -2.975 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.470 -7.169 -1.668 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.010 -5.607 -2.384 1.00 0.00 H new ATOM 80 N CYS A 7 -1.187 -4.450 -1.142 1.00 0.00 N ATOM 81 CA CYS A 7 -0.085 -3.607 -1.574 1.00 0.00 C ATOM 82 C CYS A 7 1.222 -4.234 -1.087 1.00 0.00 C ATOM 83 O CYS A 7 2.248 -4.139 -1.757 1.00 0.00 O ATOM 84 CB CYS A 7 -0.247 -2.168 -1.080 1.00 0.00 C ATOM 85 SG CYS A 7 -1.855 -1.393 -1.484 1.00 0.00 S ATOM 0 H CYS A 7 -1.818 -4.015 -0.469 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.074 -3.549 -2.662 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.114 -2.153 0.002 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.551 -1.560 -1.507 1.00 0.00 H new ATOM 90 N GLY A 8 1.140 -4.863 0.076 1.00 0.00 N ATOM 91 CA GLY A 8 2.304 -5.507 0.662 1.00 0.00 C ATOM 92 C GLY A 8 3.495 -4.547 0.712 1.00 0.00 C ATOM 93 O GLY A 8 3.522 -3.629 1.529 1.00 0.00 O ATOM 0 H GLY A 8 0.286 -4.941 0.628 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.066 -5.850 1.669 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.568 -6.389 0.079 1.00 0.00 H new ATOM 97 N PRO A 9 4.475 -4.800 -0.197 1.00 0.00 N ATOM 98 CA PRO A 9 5.665 -3.968 -0.264 1.00 0.00 C ATOM 99 C PRO A 9 5.356 -2.621 -0.920 1.00 0.00 C ATOM 100 O PRO A 9 6.260 -1.819 -1.153 1.00 0.00 O ATOM 101 CB PRO A 9 6.676 -4.791 -1.045 1.00 0.00 C ATOM 102 CG PRO A 9 5.871 -5.849 -1.783 1.00 0.00 C ATOM 103 CD PRO A 9 4.476 -5.879 -1.180 1.00 0.00 C ATOM 0 HA PRO A 9 6.055 -3.712 0.721 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.232 -4.166 -1.743 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.405 -5.250 -0.377 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.822 -5.618 -2.847 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.348 -6.825 -1.690 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.712 -5.722 -1.941 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.267 -6.841 -0.712 1.00 0.00 H new ATOM 111 N LYS A 10 4.078 -2.414 -1.198 1.00 0.00 N ATOM 112 CA LYS A 10 3.639 -1.177 -1.822 1.00 0.00 C ATOM 113 C LYS A 10 2.722 -0.421 -0.858 1.00 0.00 C ATOM 114 O LYS A 10 2.319 0.707 -1.135 1.00 0.00 O ATOM 115 CB LYS A 10 3.000 -1.461 -3.183 1.00 0.00 C ATOM 116 CG LYS A 10 2.923 -0.189 -4.029 1.00 0.00 C ATOM 117 CD LYS A 10 1.498 0.053 -4.529 1.00 0.00 C ATOM 118 CE LYS A 10 1.298 -0.540 -5.925 1.00 0.00 C ATOM 119 NZ LYS A 10 -0.139 -0.774 -6.189 1.00 0.00 N ATOM 0 H LYS A 10 3.332 -3.082 -1.003 1.00 0.00 H new ATOM 0 HA LYS A 10 4.492 -0.529 -2.025 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.580 -2.218 -3.710 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.999 -1.869 -3.041 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.255 0.665 -3.439 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.601 -0.272 -4.879 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.785 -0.393 -3.835 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.294 1.123 -4.552 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.706 0.137 -6.676 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.847 -1.478 -6.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.256 -1.177 -7.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.518 -1.437 -5.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.654 0.127 -6.129 1.00 0.00 H new ATOM 133 N TYR A 11 2.421 -1.073 0.256 1.00 0.00 N ATOM 134 CA TYR A 11 1.560 -0.477 1.263 1.00 0.00 C ATOM 135 C TYR A 11 2.172 0.813 1.813 1.00 0.00 C ATOM 136 O TYR A 11 3.235 0.786 2.431 1.00 0.00 O ATOM 137 CB TYR A 11 1.461 -1.502 2.394 1.00 0.00 C ATOM 138 CG TYR A 11 0.542 -1.077 3.541 1.00 0.00 C ATOM 139 CD1 TYR A 11 -0.548 -0.269 3.288 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.804 -1.501 4.829 1.00 0.00 C ATOM 141 CE1 TYR A 11 -1.412 0.131 4.369 1.00 0.00 C ATOM 142 CE2 TYR A 11 -0.060 -1.100 5.908 1.00 0.00 C ATOM 143 CZ TYR A 11 -1.126 -0.304 5.625 1.00 0.00 C ATOM 144 OH TYR A 11 -1.942 0.075 6.645 1.00 0.00 O ATOM 0 H TYR A 11 2.758 -2.008 0.483 1.00 0.00 H new ATOM 0 HA TYR A 11 0.588 -0.228 0.838 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.101 -2.446 1.984 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.459 -1.687 2.791 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.753 0.063 2.281 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.657 -2.133 5.027 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.269 0.763 4.186 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.134 -1.424 6.920 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.617 -0.311 7.485 1.00 0.00 H new ATOM 154 N SER A 12 1.474 1.913 1.568 1.00 0.00 N ATOM 155 CA SER A 12 1.936 3.210 2.031 1.00 0.00 C ATOM 156 C SER A 12 0.744 4.064 2.470 1.00 0.00 C ATOM 157 O SER A 12 0.467 5.102 1.873 1.00 0.00 O ATOM 158 CB SER A 12 2.733 3.932 0.943 1.00 0.00 C ATOM 159 OG SER A 12 4.122 3.993 1.251 1.00 0.00 O ATOM 0 H SER A 12 0.593 1.932 1.055 1.00 0.00 H new ATOM 0 HA SER A 12 2.597 3.053 2.884 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.595 3.419 -0.009 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.344 4.943 0.819 1.00 0.00 H new ATOM 0 HG SER A 12 4.596 4.460 0.532 1.00 0.00 H new ATOM 165 N CYS A 13 0.071 3.592 3.510 1.00 0.00 N ATOM 166 CA CYS A 13 -1.085 4.299 4.036 1.00 0.00 C ATOM 167 C CYS A 13 -1.168 4.032 5.540 1.00 0.00 C ATOM 168 O CYS A 13 -2.158 3.485 6.023 1.00 0.00 O ATOM 169 CB CYS A 13 -2.372 3.896 3.312 1.00 0.00 C ATOM 170 SG CYS A 13 -3.850 4.869 3.777 1.00 0.00 S ATOM 0 H CYS A 13 0.304 2.729 4.002 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.969 5.369 3.864 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.214 3.993 2.238 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.570 2.843 3.511 1.00 0.00 H new HETATM 175 N NH2 A 14 -0.115 4.431 6.238 1.00 0.00 N TER 178 NH2 A 14