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+ 144:sc= -0.406 (180deg=-1.25) USER MOD Single : A 4 ASN : amide:sc= -1.86 X(o=-1.9,f=-1.7) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot -47:sc= 0.0227 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.384 6.386 -3.082 1.00 0.00 N ATOM 2 CA ILE A 1 1.153 5.714 -1.819 1.00 0.00 C ATOM 3 C ILE A 1 -0.070 4.814 -1.932 1.00 0.00 C ATOM 4 O ILE A 1 -1.097 5.225 -2.469 1.00 0.00 O ATOM 5 CB ILE A 1 0.963 6.753 -0.718 1.00 0.00 C ATOM 6 CG1 ILE A 1 -0.009 7.829 -1.196 1.00 0.00 C ATOM 7 CG2 ILE A 1 2.307 7.394 -0.386 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.899 8.262 -0.034 1.00 0.00 C ATOM 0 H1 ILE A 1 1.734 7.349 -2.904 1.00 0.00 H new ATOM 0 H2 ILE A 1 2.090 5.857 -3.633 1.00 0.00 H new ATOM 0 H3 ILE A 1 0.494 6.435 -3.617 1.00 0.00 H new ATOM 0 HA ILE A 1 2.014 5.094 -1.568 1.00 0.00 H new ATOM 0 HB ILE A 1 0.561 6.269 0.172 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.542 8.685 -1.585 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -0.620 7.445 -2.013 1.00 0.00 H new ATOM 0 HG21 ILE A 1 2.172 8.136 0.401 1.00 0.00 H new ATOM 0 HG22 ILE A 1 3.002 6.627 -0.045 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.709 7.878 -1.276 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.593 9.030 -0.374 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.460 7.403 0.334 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.280 8.662 0.769 1.00 0.00 H new ATOM 22 N CYS A 2 0.075 3.602 -1.416 1.00 0.00 N ATOM 23 CA CYS A 2 -1.012 2.639 -1.453 1.00 0.00 C ATOM 24 C CYS A 2 -1.650 2.581 -0.064 1.00 0.00 C ATOM 25 O CYS A 2 -1.092 3.100 0.901 1.00 0.00 O ATOM 26 CB CYS A 2 -0.532 1.263 -1.919 1.00 0.00 C ATOM 27 SG CYS A 2 -1.862 0.127 -2.457 1.00 0.00 S ATOM 0 H CYS A 2 0.928 3.265 -0.970 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.758 2.957 -2.181 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.167 1.398 -2.744 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.022 0.793 -1.106 1.00 0.00 H new ATOM 32 N CYS A 3 -2.811 1.946 -0.007 1.00 0.00 N ATOM 33 CA CYS A 3 -3.531 1.812 1.248 1.00 0.00 C ATOM 34 C CYS A 3 -4.354 0.524 1.196 1.00 0.00 C ATOM 35 O CYS A 3 -5.583 0.568 1.153 1.00 0.00 O ATOM 36 CB CYS A 3 -4.405 3.037 1.531 1.00 0.00 C ATOM 37 SG CYS A 3 -4.879 3.252 3.285 1.00 0.00 S ATOM 0 H CYS A 3 -3.272 1.518 -0.810 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.821 1.754 2.073 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.873 3.929 1.201 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.312 2.966 0.930 1.00 0.00 H new ATOM 42 N ASN A 4 -3.643 -0.594 1.203 1.00 0.00 N ATOM 43 CA ASN A 4 -4.291 -1.893 1.156 1.00 0.00 C ATOM 44 C ASN A 4 -3.282 -2.977 1.541 1.00 0.00 C ATOM 45 O ASN A 4 -2.074 -2.755 1.478 1.00 0.00 O ATOM 46 CB ASN A 4 -4.805 -2.204 -0.251 1.00 0.00 C ATOM 47 CG ASN A 4 -6.312 -2.467 -0.239 1.00 0.00 C ATOM 48 OD1 ASN A 4 -7.074 -1.829 0.469 1.00 0.00 O ATOM 49 ND2 ASN A 4 -6.698 -3.438 -1.061 1.00 0.00 N ATOM 0 H ASN A 4 -2.624 -0.627 1.241 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.131 -1.874 1.850 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.583 -1.369 -0.916 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.283 -3.075 -0.648 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -7.685 -3.689 -1.127 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -6.008 -3.932 -1.626 1.00 0.00 H new ATOM 56 N PRO A 5 -3.828 -4.156 1.941 1.00 0.00 N ATOM 57 CA PRO A 5 -2.989 -5.275 2.335 1.00 0.00 C ATOM 58 C PRO A 5 -2.356 -5.942 1.113 1.00 0.00 C ATOM 59 O PRO A 5 -1.222 -6.416 1.178 1.00 0.00 O ATOM 60 CB PRO A 5 -3.909 -6.204 3.110 1.00 0.00 C ATOM 61 CG PRO A 5 -5.324 -5.804 2.726 1.00 0.00 C ATOM 62 CD PRO A 5 -5.254 -4.455 2.028 1.00 0.00 C ATOM 0 HA PRO A 5 -2.143 -4.970 2.951 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.715 -7.246 2.857 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.752 -6.103 4.184 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.767 -6.552 2.068 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.957 -5.743 3.611 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.711 -4.497 1.039 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.785 -3.689 2.593 1.00 0.00 H new ATOM 70 N ALA A 6 -3.116 -5.961 0.028 1.00 0.00 N ATOM 71 CA ALA A 6 -2.644 -6.563 -1.206 1.00 0.00 C ATOM 72 C ALA A 6 -1.451 -5.765 -1.735 1.00 0.00 C ATOM 73 O ALA A 6 -0.729 -6.230 -2.617 1.00 0.00 O ATOM 74 CB ALA A 6 -3.793 -6.628 -2.215 1.00 0.00 C ATOM 0 H ALA A 6 -4.056 -5.569 -0.022 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.306 -7.584 -1.029 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.439 -7.080 -3.141 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.604 -7.230 -1.805 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.156 -5.621 -2.418 1.00 0.00 H new ATOM 80 N CYS A 7 -1.278 -4.577 -1.172 1.00 0.00 N ATOM 81 CA CYS A 7 -0.184 -3.710 -1.576 1.00 0.00 C ATOM 82 C CYS A 7 1.117 -4.287 -1.014 1.00 0.00 C ATOM 83 O CYS A 7 2.171 -4.174 -1.639 1.00 0.00 O ATOM 84 CB CYS A 7 -0.411 -2.266 -1.124 1.00 0.00 C ATOM 85 SG CYS A 7 -2.020 -1.550 -1.622 1.00 0.00 S ATOM 0 H CYS A 7 -1.877 -4.195 -0.440 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.125 -3.675 -2.664 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.331 -2.223 -0.038 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.388 -1.644 -1.527 1.00 0.00 H new ATOM 90 N GLY A 8 1.002 -4.889 0.160 1.00 0.00 N ATOM 91 CA GLY A 8 2.156 -5.483 0.813 1.00 0.00 C ATOM 92 C GLY A 8 3.339 -4.513 0.824 1.00 0.00 C ATOM 93 O GLY A 8 3.355 -3.557 1.597 1.00 0.00 O ATOM 0 H GLY A 8 0.127 -4.978 0.676 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.898 -5.759 1.835 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.438 -6.401 0.297 1.00 0.00 H new ATOM 97 N PRO A 9 4.327 -4.801 -0.066 1.00 0.00 N ATOM 98 CA PRO A 9 5.511 -3.965 -0.166 1.00 0.00 C ATOM 99 C PRO A 9 5.197 -2.653 -0.887 1.00 0.00 C ATOM 100 O PRO A 9 6.096 -1.860 -1.162 1.00 0.00 O ATOM 101 CB PRO A 9 6.533 -4.816 -0.901 1.00 0.00 C ATOM 102 CG PRO A 9 5.740 -5.914 -1.593 1.00 0.00 C ATOM 103 CD PRO A 9 4.342 -5.925 -0.997 1.00 0.00 C ATOM 0 HA PRO A 9 5.893 -3.660 0.808 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.089 -4.220 -1.625 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.261 -5.237 -0.208 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.696 -5.734 -2.667 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.223 -6.881 -1.452 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.581 -5.810 -1.769 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.137 -6.865 -0.486 1.00 0.00 H new ATOM 111 N LYS A 10 3.916 -2.463 -1.171 1.00 0.00 N ATOM 112 CA LYS A 10 3.472 -1.261 -1.855 1.00 0.00 C ATOM 113 C LYS A 10 2.588 -0.441 -0.913 1.00 0.00 C ATOM 114 O LYS A 10 2.198 0.679 -1.240 1.00 0.00 O ATOM 115 CB LYS A 10 2.795 -1.617 -3.181 1.00 0.00 C ATOM 116 CG LYS A 10 2.659 -0.383 -4.076 1.00 0.00 C ATOM 117 CD LYS A 10 1.391 -0.462 -4.929 1.00 0.00 C ATOM 118 CE LYS A 10 1.675 -0.041 -6.371 1.00 0.00 C ATOM 119 NZ LYS A 10 1.608 1.432 -6.504 1.00 0.00 N ATOM 0 H LYS A 10 3.172 -3.122 -0.940 1.00 0.00 H new ATOM 0 HA LYS A 10 4.325 -0.635 -2.118 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.376 -2.382 -3.696 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.810 -2.041 -2.988 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.632 0.516 -3.460 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.532 -0.300 -4.723 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.001 -1.480 -4.913 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.621 0.181 -4.503 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.661 -0.395 -6.672 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.952 -0.506 -7.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.803 1.701 -7.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.659 1.762 -6.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.315 1.869 -5.879 1.00 0.00 H new ATOM 133 N TYR A 11 2.297 -1.031 0.237 1.00 0.00 N ATOM 134 CA TYR A 11 1.466 -0.369 1.228 1.00 0.00 C ATOM 135 C TYR A 11 2.170 0.863 1.798 1.00 0.00 C ATOM 136 O TYR A 11 3.223 0.749 2.423 1.00 0.00 O ATOM 137 CB TYR A 11 1.257 -1.388 2.351 1.00 0.00 C ATOM 138 CG TYR A 11 0.326 -0.904 3.465 1.00 0.00 C ATOM 139 CD1 TYR A 11 -0.640 0.042 3.193 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.454 -1.415 4.741 1.00 0.00 C ATOM 141 CE1 TYR A 11 -1.516 0.497 4.242 1.00 0.00 C ATOM 142 CE2 TYR A 11 -0.422 -0.960 5.789 1.00 0.00 C ATOM 143 CZ TYR A 11 -1.364 -0.027 5.488 1.00 0.00 C ATOM 144 OH TYR A 11 -2.191 0.403 6.478 1.00 0.00 O ATOM 0 H TYR A 11 2.622 -1.960 0.505 1.00 0.00 H new ATOM 0 HA TYR A 11 0.527 -0.038 0.783 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.850 -2.305 1.925 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.225 -1.640 2.784 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.740 0.441 2.194 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.211 -2.156 4.953 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.277 1.238 4.044 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.333 -1.351 6.792 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.238 1.382 6.463 1.00 0.00 H new ATOM 154 N SER A 12 1.559 2.016 1.563 1.00 0.00 N ATOM 155 CA SER A 12 2.113 3.269 2.046 1.00 0.00 C ATOM 156 C SER A 12 0.985 4.202 2.493 1.00 0.00 C ATOM 157 O SER A 12 0.804 5.279 1.927 1.00 0.00 O ATOM 158 CB SER A 12 2.964 3.944 0.970 1.00 0.00 C ATOM 159 OG SER A 12 4.346 3.964 1.317 1.00 0.00 O ATOM 0 H SER A 12 0.686 2.108 1.044 1.00 0.00 H new ATOM 0 HA SER A 12 2.757 3.053 2.899 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.835 3.419 0.024 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.614 4.965 0.818 1.00 0.00 H new ATOM 0 HG SER A 12 4.856 4.402 0.604 1.00 0.00 H new ATOM 165 N CYS A 13 0.258 3.754 3.507 1.00 0.00 N ATOM 166 CA CYS A 13 -0.848 4.536 4.036 1.00 0.00 C ATOM 167 C CYS A 13 -0.983 4.225 5.528 1.00 0.00 C ATOM 168 O CYS A 13 -1.968 3.626 5.955 1.00 0.00 O ATOM 169 CB CYS A 13 -2.148 4.264 3.277 1.00 0.00 C ATOM 170 SG CYS A 13 -3.663 4.858 4.115 1.00 0.00 S ATOM 0 H CYS A 13 0.413 2.861 3.976 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.643 5.598 3.903 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.084 4.734 2.295 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.238 3.190 3.112 1.00 0.00 H new HETATM 175 N NH2 A 14 0.023 4.647 6.281 1.00 0.00 N TER 178 NH2 A 14