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+ 160:sc= -0.0794 (180deg=-0.741) USER MOD Single : A 4 ASN :FLIP amide:sc= -0.738 F(o=-1.6,f=-0.74) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot -94:sc= 0.054 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.719 5.947 -3.196 1.00 0.00 N ATOM 2 CA ILE A 1 1.331 5.235 -1.995 1.00 0.00 C ATOM 3 C ILE A 1 0.270 4.196 -2.332 1.00 0.00 C ATOM 4 O ILE A 1 -0.181 4.115 -3.472 1.00 0.00 O ATOM 5 CB ILE A 1 0.809 6.228 -0.962 1.00 0.00 C ATOM 6 CG1 ILE A 1 -0.030 7.296 -1.659 1.00 0.00 C ATOM 7 CG2 ILE A 1 1.985 6.889 -0.251 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.908 8.005 -0.632 1.00 0.00 C ATOM 0 H1 ILE A 1 2.165 6.850 -2.936 1.00 0.00 H new ATOM 0 H2 ILE A 1 2.394 5.371 -3.738 1.00 0.00 H new ATOM 0 H3 ILE A 1 0.877 6.132 -3.777 1.00 0.00 H new ATOM 0 HA ILE A 1 2.196 4.719 -1.577 1.00 0.00 H new ATOM 0 HB ILE A 1 0.193 5.702 -0.233 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.619 8.016 -2.157 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -0.650 6.840 -2.430 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.612 7.599 0.487 1.00 0.00 H new ATOM 0 HG22 ILE A 1 2.583 6.127 0.248 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.602 7.415 -0.980 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.507 8.768 -1.130 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.567 7.280 -0.155 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.278 8.475 0.123 1.00 0.00 H new ATOM 22 N CYS A 2 -0.100 3.425 -1.320 1.00 0.00 N ATOM 23 CA CYS A 2 -1.105 2.390 -1.499 1.00 0.00 C ATOM 24 C CYS A 2 -1.680 2.037 -0.125 1.00 0.00 C ATOM 25 O CYS A 2 -0.985 1.467 0.714 1.00 0.00 O ATOM 26 CB CYS A 2 -0.534 1.163 -2.211 1.00 0.00 C ATOM 27 SG CYS A 2 -1.788 0.014 -2.886 1.00 0.00 S ATOM 0 H CYS A 2 0.277 3.496 -0.375 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.903 2.762 -2.142 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.107 1.499 -3.026 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.100 0.617 -1.512 1.00 0.00 H new ATOM 32 N CYS A 3 -2.943 2.390 0.060 1.00 0.00 N ATOM 33 CA CYS A 3 -3.619 2.116 1.317 1.00 0.00 C ATOM 34 C CYS A 3 -4.392 0.804 1.173 1.00 0.00 C ATOM 35 O CYS A 3 -5.622 0.796 1.200 1.00 0.00 O ATOM 36 CB CYS A 3 -4.531 3.273 1.731 1.00 0.00 C ATOM 37 SG CYS A 3 -5.045 3.255 3.488 1.00 0.00 S ATOM 0 H CYS A 3 -3.516 2.863 -0.639 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.882 2.015 2.114 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.018 4.213 1.527 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.424 3.255 1.106 1.00 0.00 H new ATOM 42 N ASN A 4 -3.638 -0.275 1.022 1.00 0.00 N ATOM 43 CA ASN A 4 -4.237 -1.591 0.873 1.00 0.00 C ATOM 44 C ASN A 4 -3.243 -2.655 1.342 1.00 0.00 C ATOM 45 O ASN A 4 -2.032 -2.458 1.256 1.00 0.00 O ATOM 46 CB ASN A 4 -4.580 -1.877 -0.590 1.00 0.00 C ATOM 47 CG ASN A 4 -6.064 -2.213 -0.750 1.00 0.00 C ATOM 48 OD1 ASN A 4 -6.296 -3.458 -1.159 1.00 0.00 O flip ATOM 49 ND2 ASN A 4 -6.940 -1.397 -0.518 1.00 0.00 N flip ATOM 0 H ASN A 4 -2.618 -0.265 1.000 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.149 -1.616 1.469 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.332 -1.010 -1.202 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -3.974 -2.707 -0.954 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -6.693 -0.458 -0.207 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -7.920 -1.654 -0.635 1.00 0.00 H new ATOM 56 N PRO A 5 -3.805 -3.788 1.841 1.00 0.00 N ATOM 57 CA PRO A 5 -2.981 -4.883 2.323 1.00 0.00 C ATOM 58 C PRO A 5 -2.365 -5.661 1.159 1.00 0.00 C ATOM 59 O PRO A 5 -1.263 -6.194 1.278 1.00 0.00 O ATOM 60 CB PRO A 5 -3.913 -5.730 3.175 1.00 0.00 C ATOM 61 CG PRO A 5 -5.324 -5.340 2.764 1.00 0.00 C ATOM 62 CD PRO A 5 -5.236 -4.055 1.957 1.00 0.00 C ATOM 0 HA PRO A 5 -2.127 -4.540 2.908 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.737 -6.793 3.008 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.750 -5.543 4.236 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.782 -6.132 2.172 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.952 -5.196 3.643 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.698 -4.171 0.977 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.752 -3.236 2.458 1.00 0.00 H new ATOM 70 N ALA A 6 -3.103 -5.700 0.059 1.00 0.00 N ATOM 71 CA ALA A 6 -2.643 -6.403 -1.126 1.00 0.00 C ATOM 72 C ALA A 6 -1.437 -5.668 -1.714 1.00 0.00 C ATOM 73 O ALA A 6 -0.773 -6.178 -2.615 1.00 0.00 O ATOM 74 CB ALA A 6 -3.794 -6.526 -2.127 1.00 0.00 C ATOM 0 H ALA A 6 -4.016 -5.256 -0.036 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.322 -7.413 -0.872 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.448 -7.054 -3.016 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.614 -7.081 -1.672 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.140 -5.531 -2.407 1.00 0.00 H new ATOM 80 N CYS A 7 -1.190 -4.481 -1.179 1.00 0.00 N ATOM 81 CA CYS A 7 -0.075 -3.671 -1.640 1.00 0.00 C ATOM 82 C CYS A 7 1.219 -4.281 -1.098 1.00 0.00 C ATOM 83 O CYS A 7 2.272 -4.169 -1.723 1.00 0.00 O ATOM 84 CB CYS A 7 -0.232 -2.205 -1.226 1.00 0.00 C ATOM 85 SG CYS A 7 -1.829 -1.444 -1.692 1.00 0.00 S ATOM 0 H CYS A 7 -1.742 -4.061 -0.431 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.047 -3.672 -2.730 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.113 -2.132 -0.145 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.575 -1.627 -1.675 1.00 0.00 H new ATOM 90 N GLY A 8 1.097 -4.913 0.060 1.00 0.00 N ATOM 91 CA GLY A 8 2.244 -5.541 0.693 1.00 0.00 C ATOM 92 C GLY A 8 3.427 -4.574 0.770 1.00 0.00 C ATOM 93 O GLY A 8 3.425 -3.650 1.581 1.00 0.00 O ATOM 0 H GLY A 8 0.222 -5.004 0.576 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.974 -5.871 1.696 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.532 -6.430 0.131 1.00 0.00 H new ATOM 97 N PRO A 9 4.435 -4.826 -0.108 1.00 0.00 N ATOM 98 CA PRO A 9 5.620 -3.988 -0.147 1.00 0.00 C ATOM 99 C PRO A 9 5.322 -2.648 -0.821 1.00 0.00 C ATOM 100 O PRO A 9 6.226 -1.840 -1.031 1.00 0.00 O ATOM 101 CB PRO A 9 6.659 -4.810 -0.893 1.00 0.00 C ATOM 102 CG PRO A 9 5.882 -5.879 -1.646 1.00 0.00 C ATOM 103 CD PRO A 9 4.471 -5.913 -1.083 1.00 0.00 C ATOM 0 HA PRO A 9 5.980 -3.723 0.847 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.231 -4.186 -1.580 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.372 -5.259 -0.201 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.862 -5.656 -2.713 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.362 -6.851 -1.532 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.728 -5.767 -1.867 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.255 -6.873 -0.614 1.00 0.00 H new ATOM 111 N LYS A 10 4.052 -2.452 -1.142 1.00 0.00 N ATOM 112 CA LYS A 10 3.623 -1.223 -1.788 1.00 0.00 C ATOM 113 C LYS A 10 2.691 -0.456 -0.848 1.00 0.00 C ATOM 114 O LYS A 10 2.257 0.650 -1.165 1.00 0.00 O ATOM 115 CB LYS A 10 3.007 -1.524 -3.156 1.00 0.00 C ATOM 116 CG LYS A 10 2.833 -0.241 -3.972 1.00 0.00 C ATOM 117 CD LYS A 10 1.459 -0.200 -4.642 1.00 0.00 C ATOM 118 CE LYS A 10 1.288 1.079 -5.466 1.00 0.00 C ATOM 119 NZ LYS A 10 0.196 0.918 -6.452 1.00 0.00 N ATOM 0 H LYS A 10 3.305 -3.124 -0.967 1.00 0.00 H new ATOM 0 HA LYS A 10 4.479 -0.577 -1.985 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.643 -2.222 -3.700 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.040 -2.010 -3.025 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.951 0.626 -3.322 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.613 -0.179 -4.730 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.339 -1.071 -5.286 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.679 -0.255 -3.883 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.069 1.918 -4.805 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.219 1.314 -5.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.093 1.794 -7.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.421 0.131 -7.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.694 0.716 -5.954 1.00 0.00 H new ATOM 133 N TYR A 11 2.411 -1.074 0.291 1.00 0.00 N ATOM 134 CA TYR A 11 1.538 -0.463 1.279 1.00 0.00 C ATOM 135 C TYR A 11 2.172 0.801 1.862 1.00 0.00 C ATOM 136 O TYR A 11 3.212 0.735 2.515 1.00 0.00 O ATOM 137 CB TYR A 11 1.374 -1.498 2.394 1.00 0.00 C ATOM 138 CG TYR A 11 0.487 -1.032 3.550 1.00 0.00 C ATOM 139 CD1 TYR A 11 -0.817 -0.648 3.308 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.991 -0.996 4.834 1.00 0.00 C ATOM 141 CE1 TYR A 11 -1.651 -0.209 4.397 1.00 0.00 C ATOM 142 CE2 TYR A 11 0.156 -0.557 5.922 1.00 0.00 C ATOM 143 CZ TYR A 11 -1.123 -0.185 5.650 1.00 0.00 C ATOM 144 OH TYR A 11 -1.911 0.230 6.678 1.00 0.00 O ATOM 0 H TYR A 11 2.773 -1.991 0.551 1.00 0.00 H new ATOM 0 HA TYR A 11 0.587 -0.180 0.829 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.952 -2.409 1.970 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.358 -1.754 2.785 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.211 -0.677 2.303 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.011 -1.297 5.023 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.673 0.094 4.222 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.537 -0.524 6.932 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.774 1.189 6.828 1.00 0.00 H new ATOM 154 N SER A 12 1.517 1.925 1.606 1.00 0.00 N ATOM 155 CA SER A 12 2.003 3.203 2.098 1.00 0.00 C ATOM 156 C SER A 12 0.824 4.089 2.507 1.00 0.00 C ATOM 157 O SER A 12 0.476 5.031 1.797 1.00 0.00 O ATOM 158 CB SER A 12 2.858 3.909 1.044 1.00 0.00 C ATOM 159 OG SER A 12 4.172 4.185 1.521 1.00 0.00 O ATOM 0 H SER A 12 0.654 1.977 1.064 1.00 0.00 H new ATOM 0 HA SER A 12 2.630 3.018 2.971 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.920 3.287 0.151 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.375 4.841 0.751 1.00 0.00 H new ATOM 0 HG SER A 12 4.687 4.634 0.819 1.00 0.00 H new ATOM 165 N CYS A 13 0.241 3.754 3.648 1.00 0.00 N ATOM 166 CA CYS A 13 -0.890 4.507 4.161 1.00 0.00 C ATOM 167 C CYS A 13 -0.852 4.455 5.689 1.00 0.00 C ATOM 168 O CYS A 13 -1.003 5.480 6.352 1.00 0.00 O ATOM 169 CB CYS A 13 -2.216 3.984 3.605 1.00 0.00 C ATOM 170 SG CYS A 13 -3.711 4.731 4.351 1.00 0.00 S ATOM 0 H CYS A 13 0.531 2.970 4.232 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.817 5.544 3.833 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.237 4.160 2.530 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.255 2.905 3.752 1.00 0.00 H new HETATM 175 N NH2 A 14 -0.650 3.251 6.203 1.00 0.00 N TER 178 NH2 A 14