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+ -129:sc= -0.502 (180deg=-1.15) USER MOD Single : A 4 ASN : amide:sc= -2! C(o=-2!,f=-3.4!) 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 2.063 5.767 -2.936 1.00 0.00 N ATOM 2 CA ILE A 1 1.508 5.229 -1.710 1.00 0.00 C ATOM 3 C ILE A 1 0.322 4.331 -2.033 1.00 0.00 C ATOM 4 O ILE A 1 -0.320 4.496 -3.067 1.00 0.00 O ATOM 5 CB ILE A 1 1.086 6.376 -0.797 1.00 0.00 C ATOM 6 CG1 ILE A 1 0.043 7.235 -1.507 1.00 0.00 C ATOM 7 CG2 ILE A 1 2.304 7.230 -0.458 1.00 0.00 C ATOM 8 CD1 ILE A 1 -1.066 7.604 -0.526 1.00 0.00 C ATOM 0 H1 ILE A 1 3.090 5.601 -2.955 1.00 0.00 H new ATOM 0 H2 ILE A 1 1.622 5.297 -3.752 1.00 0.00 H new ATOM 0 H3 ILE A 1 1.877 6.789 -2.982 1.00 0.00 H new ATOM 0 HA ILE A 1 2.261 4.632 -1.196 1.00 0.00 H new ATOM 0 HB ILE A 1 0.659 5.972 0.121 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.508 8.138 -1.903 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -0.373 6.693 -2.356 1.00 0.00 H new ATOM 0 HG21 ILE A 1 2.003 8.050 0.194 1.00 0.00 H new ATOM 0 HG22 ILE A 1 3.049 6.617 0.050 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.732 7.634 -1.375 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.811 8.217 -1.033 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.538 6.695 -0.152 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.643 8.163 0.308 1.00 0.00 H new ATOM 22 N CYS A 2 0.064 3.396 -1.130 1.00 0.00 N ATOM 23 CA CYS A 2 -1.040 2.468 -1.307 1.00 0.00 C ATOM 24 C CYS A 2 -1.643 2.170 0.066 1.00 0.00 C ATOM 25 O CYS A 2 -0.925 1.824 1.002 1.00 0.00 O ATOM 26 CB CYS A 2 -0.595 1.191 -2.025 1.00 0.00 C ATOM 27 SG CYS A 2 -1.960 0.169 -2.690 1.00 0.00 S ATOM 0 H CYS A 2 0.601 3.261 -0.273 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.800 2.920 -1.945 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.068 1.465 -2.846 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.011 0.586 -1.332 1.00 0.00 H new ATOM 32 N CYS A 3 -2.959 2.314 0.143 1.00 0.00 N ATOM 33 CA CYS A 3 -3.667 2.064 1.386 1.00 0.00 C ATOM 34 C CYS A 3 -4.451 0.758 1.239 1.00 0.00 C ATOM 35 O CYS A 3 -5.676 0.773 1.131 1.00 0.00 O ATOM 36 CB CYS A 3 -4.576 3.235 1.764 1.00 0.00 C ATOM 37 SG CYS A 3 -4.884 3.420 3.559 1.00 0.00 S ATOM 0 H CYS A 3 -3.552 2.601 -0.636 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.951 1.967 2.202 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.132 4.157 1.389 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.533 3.113 1.256 1.00 0.00 H new ATOM 42 N ASN A 4 -3.711 -0.341 1.239 1.00 0.00 N ATOM 43 CA ASN A 4 -4.321 -1.653 1.106 1.00 0.00 C ATOM 44 C ASN A 4 -3.305 -2.726 1.506 1.00 0.00 C ATOM 45 O ASN A 4 -2.098 -2.496 1.445 1.00 0.00 O ATOM 46 CB ASN A 4 -4.746 -1.920 -0.338 1.00 0.00 C ATOM 47 CG ASN A 4 -6.221 -2.320 -0.411 1.00 0.00 C ATOM 48 OD1 ASN A 4 -7.022 -1.994 0.448 1.00 0.00 O ATOM 49 ND2 ASN A 4 -6.533 -3.043 -1.484 1.00 0.00 N ATOM 0 H ASN A 4 -2.695 -0.350 1.329 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.199 -1.683 1.751 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.577 -1.028 -0.941 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.129 -2.713 -0.762 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -7.493 -3.359 -1.625 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -5.813 -3.281 -2.166 1.00 0.00 H new ATOM 56 N PRO A 5 -3.846 -3.904 1.917 1.00 0.00 N ATOM 57 CA PRO A 5 -3.000 -5.012 2.327 1.00 0.00 C ATOM 58 C PRO A 5 -2.358 -5.690 1.114 1.00 0.00 C ATOM 59 O PRO A 5 -1.227 -6.168 1.192 1.00 0.00 O ATOM 60 CB PRO A 5 -3.917 -5.940 3.109 1.00 0.00 C ATOM 61 CG PRO A 5 -5.333 -5.553 2.715 1.00 0.00 C ATOM 62 CD PRO A 5 -5.270 -4.212 2.002 1.00 0.00 C ATOM 0 HA PRO A 5 -2.159 -4.693 2.943 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.715 -6.984 2.867 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.765 -5.826 4.182 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.768 -6.311 2.064 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.970 -5.486 3.597 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.723 -4.268 1.012 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.809 -3.443 2.556 1.00 0.00 H new ATOM 70 N ALA A 6 -3.108 -5.709 0.022 1.00 0.00 N ATOM 71 CA ALA A 6 -2.626 -6.321 -1.205 1.00 0.00 C ATOM 72 C ALA A 6 -1.468 -5.491 -1.762 1.00 0.00 C ATOM 73 O ALA A 6 -0.796 -5.910 -2.704 1.00 0.00 O ATOM 74 CB ALA A 6 -3.782 -6.449 -2.200 1.00 0.00 C ATOM 0 H ALA A 6 -4.045 -5.311 -0.039 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.249 -7.325 -1.011 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.421 -6.908 -3.120 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.567 -7.070 -1.768 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.183 -5.460 -2.421 1.00 0.00 H new ATOM 80 N CYS A 7 -1.269 -4.329 -1.156 1.00 0.00 N ATOM 81 CA CYS A 7 -0.203 -3.437 -1.580 1.00 0.00 C ATOM 82 C CYS A 7 1.130 -4.031 -1.121 1.00 0.00 C ATOM 83 O CYS A 7 2.152 -3.857 -1.785 1.00 0.00 O ATOM 84 CB CYS A 7 -0.409 -2.017 -1.049 1.00 0.00 C ATOM 85 SG CYS A 7 -2.046 -1.290 -1.420 1.00 0.00 S ATOM 0 H CYS A 7 -1.828 -3.985 -0.375 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.207 -3.351 -2.667 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.267 -2.024 0.032 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.363 -1.372 -1.468 1.00 0.00 H new ATOM 90 N GLY A 8 1.078 -4.717 0.010 1.00 0.00 N ATOM 91 CA GLY A 8 2.270 -5.337 0.566 1.00 0.00 C ATOM 92 C GLY A 8 3.438 -4.349 0.594 1.00 0.00 C ATOM 93 O GLY A 8 3.482 -3.458 1.441 1.00 0.00 O ATOM 0 H GLY A 8 0.229 -4.858 0.558 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.063 -5.690 1.576 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.541 -6.210 -0.028 1.00 0.00 H new ATOM 97 N PRO A 9 4.381 -4.547 -0.366 1.00 0.00 N ATOM 98 CA PRO A 9 5.547 -3.685 -0.459 1.00 0.00 C ATOM 99 C PRO A 9 5.177 -2.325 -1.054 1.00 0.00 C ATOM 100 O PRO A 9 6.050 -1.496 -1.306 1.00 0.00 O ATOM 101 CB PRO A 9 6.540 -4.456 -1.313 1.00 0.00 C ATOM 102 CG PRO A 9 5.727 -5.509 -2.049 1.00 0.00 C ATOM 103 CD PRO A 9 4.362 -5.593 -1.385 1.00 0.00 C ATOM 0 HA PRO A 9 5.977 -3.453 0.515 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.048 -3.794 -2.014 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.310 -4.918 -0.695 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.624 -5.245 -3.101 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.230 -6.475 -2.011 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.560 -5.430 -2.105 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.197 -6.575 -0.942 1.00 0.00 H new ATOM 111 N LYS A 10 3.882 -2.137 -1.260 1.00 0.00 N ATOM 112 CA LYS A 10 3.386 -0.892 -1.819 1.00 0.00 C ATOM 113 C LYS A 10 2.544 -0.164 -0.769 1.00 0.00 C ATOM 114 O LYS A 10 2.122 0.970 -0.984 1.00 0.00 O ATOM 115 CB LYS A 10 2.641 -1.153 -3.131 1.00 0.00 C ATOM 116 CG LYS A 10 2.388 0.153 -3.887 1.00 0.00 C ATOM 117 CD LYS A 10 1.239 -0.006 -4.885 1.00 0.00 C ATOM 118 CE LYS A 10 1.771 -0.211 -6.305 1.00 0.00 C ATOM 119 NZ LYS A 10 1.257 -1.477 -6.872 1.00 0.00 N ATOM 0 H LYS A 10 3.161 -2.827 -1.049 1.00 0.00 H new ATOM 0 HA LYS A 10 4.216 -0.233 -2.075 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.223 -1.832 -3.755 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.692 -1.646 -2.922 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.152 0.948 -3.179 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.293 0.454 -4.414 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.619 -0.856 -4.599 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.602 0.878 -4.855 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.471 0.625 -6.936 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.861 -0.227 -6.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.627 -1.601 -7.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.564 -2.273 -6.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.218 -1.448 -6.901 1.00 0.00 H new ATOM 133 N TYR A 11 2.325 -0.848 0.345 1.00 0.00 N ATOM 134 CA TYR A 11 1.542 -0.281 1.429 1.00 0.00 C ATOM 135 C TYR A 11 2.248 0.931 2.041 1.00 0.00 C ATOM 136 O TYR A 11 3.329 0.801 2.613 1.00 0.00 O ATOM 137 CB TYR A 11 1.432 -1.379 2.489 1.00 0.00 C ATOM 138 CG TYR A 11 0.517 -1.023 3.662 1.00 0.00 C ATOM 139 CD1 TYR A 11 0.839 0.032 4.492 1.00 0.00 C ATOM 140 CD2 TYR A 11 -0.630 -1.756 3.890 1.00 0.00 C ATOM 141 CE1 TYR A 11 -0.022 0.367 5.597 1.00 0.00 C ATOM 142 CE2 TYR A 11 -1.491 -1.420 4.995 1.00 0.00 C ATOM 143 CZ TYR A 11 -1.145 -0.375 5.793 1.00 0.00 C ATOM 144 OH TYR A 11 -1.958 -0.058 6.836 1.00 0.00 O ATOM 0 H TYR A 11 2.676 -1.789 0.520 1.00 0.00 H new ATOM 0 HA TYR A 11 0.569 0.050 1.066 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.063 -2.289 2.017 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.428 -1.600 2.873 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.736 0.606 4.313 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.882 -2.581 3.240 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.219 1.189 6.255 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.391 -1.986 5.185 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.722 -0.671 6.853 1.00 0.00 H new ATOM 154 N SER A 12 1.608 2.082 1.898 1.00 0.00 N ATOM 155 CA SER A 12 2.161 3.317 2.429 1.00 0.00 C ATOM 156 C SER A 12 1.032 4.290 2.773 1.00 0.00 C ATOM 157 O SER A 12 0.895 5.337 2.142 1.00 0.00 O ATOM 158 CB SER A 12 3.130 3.959 1.434 1.00 0.00 C ATOM 159 OG SER A 12 4.429 4.133 1.991 1.00 0.00 O ATOM 0 H SER A 12 0.712 2.186 1.422 1.00 0.00 H new ATOM 0 HA SER A 12 2.718 3.081 3.336 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.199 3.337 0.542 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.738 4.926 1.119 1.00 0.00 H new ATOM 0 HG SER A 12 5.018 4.544 1.324 1.00 0.00 H new ATOM 165 N CYS A 13 0.252 3.911 3.775 1.00 0.00 N ATOM 166 CA CYS A 13 -0.861 4.737 4.211 1.00 0.00 C ATOM 167 C CYS A 13 -1.062 4.518 5.711 1.00 0.00 C ATOM 168 O CYS A 13 -1.206 5.477 6.469 1.00 0.00 O ATOM 169 CB CYS A 13 -2.133 4.439 3.415 1.00 0.00 C ATOM 170 SG CYS A 13 -3.672 5.105 4.149 1.00 0.00 S ATOM 0 H CYS A 13 0.369 3.043 4.297 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.633 5.787 4.025 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.020 4.847 2.411 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.235 3.359 3.311 1.00 0.00 H new HETATM 175 N NH2 A 14 -1.067 3.250 6.097 1.00 0.00 N TER 178 NH2 A 14