USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=4 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+ 159:sc= -0.0899 (180deg=-0.869) USER MOD Single : A 4 ASN :FLIP amide:sc= -0.772 F(o=-1.6,f=-0.77) 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 1.623 6.032 -3.112 1.00 0.00 N ATOM 2 CA ILE A 1 1.257 5.296 -1.919 1.00 0.00 C ATOM 3 C ILE A 1 0.214 4.243 -2.264 1.00 0.00 C ATOM 4 O ILE A 1 -0.205 4.135 -3.414 1.00 0.00 O ATOM 5 CB ILE A 1 0.725 6.264 -0.867 1.00 0.00 C ATOM 6 CG1 ILE A 1 -0.132 7.330 -1.543 1.00 0.00 C ATOM 7 CG2 ILE A 1 1.895 6.932 -0.151 1.00 0.00 C ATOM 8 CD1 ILE A 1 -1.093 7.934 -0.523 1.00 0.00 C ATOM 0 H1 ILE A 1 2.038 6.946 -2.842 1.00 0.00 H new ATOM 0 H2 ILE A 1 2.318 5.484 -3.659 1.00 0.00 H new ATOM 0 H3 ILE A 1 0.776 6.195 -3.693 1.00 0.00 H new ATOM 0 HA ILE A 1 2.134 4.790 -1.515 1.00 0.00 H new ATOM 0 HB ILE A 1 0.121 5.717 -0.143 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.503 8.109 -1.965 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -0.691 6.892 -2.370 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.515 7.624 0.601 1.00 0.00 H new ATOM 0 HG22 ILE A 1 2.508 6.171 0.333 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.500 7.479 -0.874 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.705 8.696 -1.006 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.737 7.151 -0.122 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.524 8.387 0.289 1.00 0.00 H new ATOM 22 N CYS A 2 -0.182 3.491 -1.247 1.00 0.00 N ATOM 23 CA CYS A 2 -1.174 2.446 -1.431 1.00 0.00 C ATOM 24 C CYS A 2 -1.737 2.070 -0.058 1.00 0.00 C ATOM 25 O CYS A 2 -1.032 1.491 0.768 1.00 0.00 O ATOM 26 CB CYS A 2 -0.591 1.234 -2.160 1.00 0.00 C ATOM 27 SG CYS A 2 -1.835 0.076 -2.839 1.00 0.00 S ATOM 0 H CYS A 2 0.167 3.585 -0.293 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.981 2.815 -2.065 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.040 1.587 -2.976 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.054 0.689 -1.471 1.00 0.00 H new ATOM 32 N CYS A 3 -2.999 2.414 0.143 1.00 0.00 N ATOM 33 CA CYS A 3 -3.664 2.120 1.401 1.00 0.00 C ATOM 34 C CYS A 3 -4.434 0.807 1.243 1.00 0.00 C ATOM 35 O CYS A 3 -5.662 0.795 1.278 1.00 0.00 O ATOM 36 CB CYS A 3 -4.578 3.267 1.839 1.00 0.00 C ATOM 37 SG CYS A 3 -5.078 3.219 3.599 1.00 0.00 S ATOM 0 H CYS A 3 -3.580 2.894 -0.544 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.921 2.012 2.191 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.070 4.212 1.646 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.475 3.255 1.220 1.00 0.00 H new ATOM 42 N ASN A 4 -3.677 -0.267 1.071 1.00 0.00 N ATOM 43 CA ASN A 4 -4.271 -1.583 0.908 1.00 0.00 C ATOM 44 C ASN A 4 -3.274 -2.650 1.363 1.00 0.00 C ATOM 45 O ASN A 4 -2.062 -2.448 1.279 1.00 0.00 O ATOM 46 CB ASN A 4 -4.617 -1.853 -0.558 1.00 0.00 C ATOM 47 CG ASN A 4 -6.099 -2.192 -0.718 1.00 0.00 C ATOM 48 OD1 ASN A 4 -6.329 -3.432 -1.141 1.00 0.00 O flip ATOM 49 ND2 ASN A 4 -6.978 -1.381 -0.475 1.00 0.00 N flip ATOM 0 H ASN A 4 -2.658 -0.253 1.041 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.181 -1.618 1.506 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.374 -0.977 -1.160 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.009 -2.677 -0.933 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -6.733 -0.445 -0.153 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -7.958 -1.640 -0.594 1.00 0.00 H new ATOM 56 N PRO A 5 -3.832 -3.790 1.847 1.00 0.00 N ATOM 57 CA PRO A 5 -3.004 -4.889 2.316 1.00 0.00 C ATOM 58 C PRO A 5 -2.386 -5.649 1.140 1.00 0.00 C ATOM 59 O PRO A 5 -1.283 -6.182 1.251 1.00 0.00 O ATOM 60 CB PRO A 5 -3.932 -5.750 3.158 1.00 0.00 C ATOM 61 CG PRO A 5 -5.344 -5.360 2.754 1.00 0.00 C ATOM 62 CD PRO A 5 -5.262 -4.064 1.962 1.00 0.00 C ATOM 0 HA PRO A 5 -2.152 -4.552 2.906 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.753 -6.810 2.977 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.768 -5.576 4.221 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.800 -6.147 2.153 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.971 -5.229 3.636 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.725 -4.169 0.981 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.781 -3.253 2.474 1.00 0.00 H new ATOM 70 N ALA A 6 -3.125 -5.677 0.040 1.00 0.00 N ATOM 71 CA ALA A 6 -2.663 -6.362 -1.154 1.00 0.00 C ATOM 72 C ALA A 6 -1.461 -5.616 -1.734 1.00 0.00 C ATOM 73 O ALA A 6 -0.797 -6.112 -2.642 1.00 0.00 O ATOM 74 CB ALA A 6 -3.816 -6.478 -2.154 1.00 0.00 C ATOM 0 H ALA A 6 -4.040 -5.236 -0.049 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.336 -7.374 -0.913 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.470 -6.992 -3.051 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.632 -7.043 -1.704 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.168 -5.481 -2.420 1.00 0.00 H new ATOM 80 N CYS A 7 -1.218 -4.435 -1.185 1.00 0.00 N ATOM 81 CA CYS A 7 -0.106 -3.614 -1.637 1.00 0.00 C ATOM 82 C CYS A 7 1.190 -4.225 -1.103 1.00 0.00 C ATOM 83 O CYS A 7 2.243 -4.097 -1.725 1.00 0.00 O ATOM 84 CB CYS A 7 -0.270 -2.155 -1.206 1.00 0.00 C ATOM 85 SG CYS A 7 -1.870 -1.394 -1.663 1.00 0.00 S ATOM 0 H CYS A 7 -1.771 -4.027 -0.432 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.078 -3.602 -2.727 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.151 -2.095 -0.124 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.535 -1.568 -1.648 1.00 0.00 H new ATOM 90 N GLY A 8 1.071 -4.877 0.044 1.00 0.00 N ATOM 91 CA GLY A 8 2.221 -5.509 0.669 1.00 0.00 C ATOM 92 C GLY A 8 3.405 -4.543 0.742 1.00 0.00 C ATOM 93 O GLY A 8 3.414 -3.626 1.562 1.00 0.00 O ATOM 0 H GLY A 8 0.196 -4.981 0.557 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.957 -5.842 1.673 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.505 -6.396 0.103 1.00 0.00 H new ATOM 97 N PRO A 9 4.402 -4.788 -0.151 1.00 0.00 N ATOM 98 CA PRO A 9 5.588 -3.950 -0.196 1.00 0.00 C ATOM 99 C PRO A 9 5.284 -2.603 -0.853 1.00 0.00 C ATOM 100 O PRO A 9 6.186 -1.795 -1.067 1.00 0.00 O ATOM 101 CB PRO A 9 6.617 -4.766 -0.962 1.00 0.00 C ATOM 102 CG PRO A 9 5.831 -5.827 -1.716 1.00 0.00 C ATOM 103 CD PRO A 9 4.426 -5.865 -1.136 1.00 0.00 C ATOM 0 HA PRO A 9 5.960 -3.694 0.796 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.182 -4.136 -1.649 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.337 -5.222 -0.283 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.799 -5.594 -2.780 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.311 -6.800 -1.617 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.674 -5.711 -1.910 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.214 -6.829 -0.674 1.00 0.00 H new ATOM 111 N LYS A 10 4.010 -2.403 -1.157 1.00 0.00 N ATOM 112 CA LYS A 10 3.575 -1.168 -1.786 1.00 0.00 C ATOM 113 C LYS A 10 2.648 -0.414 -0.831 1.00 0.00 C ATOM 114 O LYS A 10 2.214 0.698 -1.131 1.00 0.00 O ATOM 115 CB LYS A 10 2.950 -1.454 -3.153 1.00 0.00 C ATOM 116 CG LYS A 10 2.785 -0.165 -3.961 1.00 0.00 C ATOM 117 CD LYS A 10 1.515 -0.211 -4.813 1.00 0.00 C ATOM 118 CE LYS A 10 1.848 -0.071 -6.300 1.00 0.00 C ATOM 119 NZ LYS A 10 0.859 0.801 -6.973 1.00 0.00 N ATOM 0 H LYS A 10 3.265 -3.076 -0.979 1.00 0.00 H new ATOM 0 HA LYS A 10 4.428 -0.519 -1.982 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.577 -2.155 -3.704 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.979 -1.931 -3.020 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.743 0.689 -3.285 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.653 -0.021 -4.604 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.991 -1.151 -4.641 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.840 0.590 -4.511 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.848 0.346 -6.417 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.855 -1.054 -6.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.100 0.885 -7.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.090 0.387 -6.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.872 1.744 -6.534 1.00 0.00 H new ATOM 133 N TYR A 11 2.372 -1.047 0.299 1.00 0.00 N ATOM 134 CA TYR A 11 1.504 -0.450 1.299 1.00 0.00 C ATOM 135 C TYR A 11 2.135 0.813 1.889 1.00 0.00 C ATOM 136 O TYR A 11 3.182 0.747 2.532 1.00 0.00 O ATOM 137 CB TYR A 11 1.354 -1.495 2.407 1.00 0.00 C ATOM 138 CG TYR A 11 0.469 -1.046 3.571 1.00 0.00 C ATOM 139 CD1 TYR A 11 -0.749 -0.448 3.321 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.889 -1.239 4.871 1.00 0.00 C ATOM 141 CE1 TYR A 11 -1.582 -0.026 4.417 1.00 0.00 C ATOM 142 CE2 TYR A 11 0.057 -0.816 5.967 1.00 0.00 C ATOM 143 CZ TYR A 11 -1.138 -0.230 5.686 1.00 0.00 C ATOM 144 OH TYR A 11 -1.924 0.170 6.721 1.00 0.00 O ATOM 0 H TYR A 11 2.735 -1.968 0.544 1.00 0.00 H new ATOM 0 HA TYR A 11 0.548 -0.169 0.858 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.938 -2.407 1.978 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.343 -1.746 2.792 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.078 -0.296 2.303 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.842 -1.708 5.066 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.538 0.442 4.235 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.374 -0.961 6.989 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.480 -0.040 7.569 1.00 0.00 H new ATOM 154 N SER A 12 1.472 1.935 1.650 1.00 0.00 N ATOM 155 CA SER A 12 1.955 3.212 2.148 1.00 0.00 C ATOM 156 C SER A 12 0.775 4.086 2.576 1.00 0.00 C ATOM 157 O SER A 12 0.415 5.032 1.878 1.00 0.00 O ATOM 158 CB SER A 12 2.796 3.933 1.093 1.00 0.00 C ATOM 159 OG SER A 12 4.122 4.185 1.549 1.00 0.00 O ATOM 0 H SER A 12 0.604 1.986 1.118 1.00 0.00 H new ATOM 0 HA SER A 12 2.592 3.024 3.013 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.833 3.331 0.185 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.317 4.876 0.830 1.00 0.00 H new ATOM 0 HG SER A 12 4.628 4.645 0.847 1.00 0.00 H new ATOM 165 N CYS A 13 0.208 3.739 3.722 1.00 0.00 N ATOM 166 CA CYS A 13 -0.924 4.481 4.251 1.00 0.00 C ATOM 167 C CYS A 13 -0.869 4.416 5.780 1.00 0.00 C ATOM 168 O CYS A 13 -1.774 3.879 6.415 1.00 0.00 O ATOM 169 CB CYS A 13 -2.252 3.952 3.706 1.00 0.00 C ATOM 170 SG CYS A 13 -3.743 4.674 4.485 1.00 0.00 S ATOM 0 H CYS A 13 0.511 2.954 4.299 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.862 5.521 3.929 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.291 4.143 2.634 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.278 2.870 3.838 1.00 0.00 H new HETATM 175 N NH2 A 14 0.204 4.972 6.325 1.00 0.00 N TER 178 NH2 A 14