USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 83 hydrogens (0 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 177 HIS : no HD1:sc= -0.0925 X(o=-0.092,f=0) USER MOD Single : A 179 CYS SG : rot 180:sc= 0 USER MOD Single : A 181 ASN : amide:sc= -0.0104 X(o=-0.01,f=-0.12) USER MOD Single : A 183 THR OG1 : rot 180:sc= 0 USER MOD Single : A 185 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 49 N VAL A 176 12.693 -0.328 -0.256 1.00 0.00 N ATOM 50 CA VAL A 176 11.706 -1.390 -0.347 1.00 0.00 C ATOM 51 C VAL A 176 10.668 -1.212 0.764 1.00 0.00 C ATOM 52 O VAL A 176 9.472 -1.119 0.492 1.00 0.00 O ATOM 53 CB VAL A 176 12.398 -2.753 -0.306 1.00 0.00 C ATOM 54 CG1 VAL A 176 11.475 -3.819 0.288 1.00 0.00 C ATOM 55 CG2 VAL A 176 12.886 -3.162 -1.696 1.00 0.00 C ATOM 0 HA VAL A 176 11.176 -1.339 -1.298 1.00 0.00 H new ATOM 0 HB VAL A 176 13.270 -2.667 0.342 1.00 0.00 H new ATOM 0 HG11 VAL A 176 11.992 -4.779 0.306 1.00 0.00 H new ATOM 0 HG12 VAL A 176 11.199 -3.537 1.304 1.00 0.00 H new ATOM 0 HG13 VAL A 176 10.575 -3.902 -0.322 1.00 0.00 H new ATOM 0 HG21 VAL A 176 13.374 -4.135 -1.639 1.00 0.00 H new ATOM 0 HG22 VAL A 176 12.037 -3.222 -2.377 1.00 0.00 H new ATOM 0 HG23 VAL A 176 13.595 -2.421 -2.065 1.00 0.00 H new ATOM 65 N HIS A 177 11.164 -1.169 1.991 1.00 0.00 N ATOM 66 CA HIS A 177 10.296 -1.003 3.144 1.00 0.00 C ATOM 67 C HIS A 177 9.319 0.146 2.891 1.00 0.00 C ATOM 68 O HIS A 177 8.175 0.106 3.340 1.00 0.00 O ATOM 69 CB HIS A 177 11.117 -0.814 4.421 1.00 0.00 C ATOM 70 CG HIS A 177 10.339 -1.052 5.693 1.00 0.00 C ATOM 71 ND1 HIS A 177 10.456 -0.239 6.807 1.00 0.00 N ATOM 72 CD2 HIS A 177 9.431 -2.018 6.015 1.00 0.00 C ATOM 73 CE1 HIS A 177 9.651 -0.705 7.751 1.00 0.00 C ATOM 74 NE2 HIS A 177 9.018 -1.808 7.258 1.00 0.00 N ATOM 0 H HIS A 177 12.157 -1.246 2.212 1.00 0.00 H new ATOM 0 HA HIS A 177 9.707 -1.908 3.292 1.00 0.00 H new ATOM 0 HB2 HIS A 177 11.969 -1.493 4.396 1.00 0.00 H new ATOM 0 HB3 HIS A 177 11.517 0.200 4.436 1.00 0.00 H new ATOM 0 HD2 HIS A 177 9.104 -2.818 5.368 1.00 0.00 H new ATOM 0 HE1 HIS A 177 9.519 -0.285 8.737 1.00 0.00 H new ATOM 0 HE2 HIS A 177 8.339 -2.378 7.762 1.00 0.00 H new ATOM 83 N ASP A 178 9.807 1.147 2.172 1.00 0.00 N ATOM 84 CA ASP A 178 8.993 2.307 1.853 1.00 0.00 C ATOM 85 C ASP A 178 8.052 1.963 0.696 1.00 0.00 C ATOM 86 O ASP A 178 6.933 2.468 0.629 1.00 0.00 O ATOM 87 CB ASP A 178 9.863 3.489 1.419 1.00 0.00 C ATOM 88 CG ASP A 178 9.291 4.868 1.751 1.00 0.00 C ATOM 89 OD1 ASP A 178 8.337 4.909 2.557 1.00 0.00 O ATOM 90 OD2 ASP A 178 9.821 5.853 1.191 1.00 0.00 O ATOM 0 H ASP A 178 10.757 1.178 1.801 1.00 0.00 H new ATOM 0 HA ASP A 178 8.433 2.581 2.747 1.00 0.00 H new ATOM 0 HB2 ASP A 178 10.841 3.394 1.892 1.00 0.00 H new ATOM 0 HB3 ASP A 178 10.022 3.428 0.342 1.00 0.00 H new ATOM 95 N CYS A 179 8.543 1.104 -0.187 1.00 0.00 N ATOM 96 CA CYS A 179 7.760 0.686 -1.338 1.00 0.00 C ATOM 97 C CYS A 179 6.544 -0.093 -0.834 1.00 0.00 C ATOM 98 O CYS A 179 5.432 0.098 -1.324 1.00 0.00 O ATOM 99 CB CYS A 179 8.596 -0.133 -2.322 1.00 0.00 C ATOM 100 SG CYS A 179 8.338 0.481 -4.026 1.00 0.00 S ATOM 0 H CYS A 179 9.472 0.687 -0.128 1.00 0.00 H new ATOM 0 HA CYS A 179 7.424 1.563 -1.891 1.00 0.00 H new ATOM 0 HB2 CYS A 179 9.652 -0.066 -2.059 1.00 0.00 H new ATOM 0 HB3 CYS A 179 8.318 -1.185 -2.260 1.00 0.00 H new ATOM 0 HG CYS A 179 9.055 -0.220 -4.853 1.00 0.00 H new ATOM 106 N VAL A 180 6.797 -0.958 0.138 1.00 0.00 N ATOM 107 CA VAL A 180 5.737 -1.768 0.713 1.00 0.00 C ATOM 108 C VAL A 180 4.537 -0.875 1.037 1.00 0.00 C ATOM 109 O VAL A 180 3.524 -0.911 0.339 1.00 0.00 O ATOM 110 CB VAL A 180 6.262 -2.529 1.932 1.00 0.00 C ATOM 111 CG1 VAL A 180 5.201 -2.601 3.032 1.00 0.00 C ATOM 112 CG2 VAL A 180 6.743 -3.928 1.541 1.00 0.00 C ATOM 0 H VAL A 180 7.721 -1.115 0.541 1.00 0.00 H new ATOM 0 HA VAL A 180 5.400 -2.519 -0.002 1.00 0.00 H new ATOM 0 HB VAL A 180 7.117 -1.980 2.327 1.00 0.00 H new ATOM 0 HG11 VAL A 180 5.600 -3.147 3.887 1.00 0.00 H new ATOM 0 HG12 VAL A 180 4.928 -1.592 3.341 1.00 0.00 H new ATOM 0 HG13 VAL A 180 4.318 -3.115 2.653 1.00 0.00 H new ATOM 0 HG21 VAL A 180 7.111 -4.447 2.426 1.00 0.00 H new ATOM 0 HG22 VAL A 180 5.915 -4.490 1.109 1.00 0.00 H new ATOM 0 HG23 VAL A 180 7.546 -3.845 0.809 1.00 0.00 H new ATOM 122 N ASN A 181 4.690 -0.093 2.096 1.00 0.00 N ATOM 123 CA ASN A 181 3.632 0.807 2.521 1.00 0.00 C ATOM 124 C ASN A 181 3.144 1.616 1.318 1.00 0.00 C ATOM 125 O ASN A 181 1.940 1.747 1.101 1.00 0.00 O ATOM 126 CB ASN A 181 4.137 1.790 3.579 1.00 0.00 C ATOM 127 CG ASN A 181 3.034 2.132 4.581 1.00 0.00 C ATOM 128 OD1 ASN A 181 1.915 2.462 4.224 1.00 0.00 O ATOM 129 ND2 ASN A 181 3.410 2.036 5.854 1.00 0.00 N ATOM 0 H ASN A 181 5.531 -0.064 2.672 1.00 0.00 H new ATOM 0 HA ASN A 181 2.827 0.206 2.943 1.00 0.00 H new ATOM 0 HB2 ASN A 181 4.989 1.358 4.104 1.00 0.00 H new ATOM 0 HB3 ASN A 181 4.489 2.701 3.095 1.00 0.00 H new ATOM 0 HD21 ASN A 181 2.745 2.244 6.599 1.00 0.00 H new ATOM 0 HD22 ASN A 181 4.363 1.754 6.084 1.00 0.00 H new ATOM 136 N ILE A 182 4.103 2.139 0.569 1.00 0.00 N ATOM 137 CA ILE A 182 3.786 2.932 -0.608 1.00 0.00 C ATOM 138 C ILE A 182 2.823 2.148 -1.501 1.00 0.00 C ATOM 139 O ILE A 182 2.004 2.738 -2.205 1.00 0.00 O ATOM 140 CB ILE A 182 5.067 3.371 -1.320 1.00 0.00 C ATOM 141 CG1 ILE A 182 5.775 4.481 -0.539 1.00 0.00 C ATOM 142 CG2 ILE A 182 4.778 3.780 -2.764 1.00 0.00 C ATOM 143 CD1 ILE A 182 7.248 4.577 -0.941 1.00 0.00 C ATOM 0 H ILE A 182 5.100 2.030 0.754 1.00 0.00 H new ATOM 0 HA ILE A 182 3.278 3.853 -0.322 1.00 0.00 H new ATOM 0 HB ILE A 182 5.747 2.520 -1.357 1.00 0.00 H new ATOM 0 HG12 ILE A 182 5.280 5.434 -0.725 1.00 0.00 H new ATOM 0 HG13 ILE A 182 5.698 4.285 0.530 1.00 0.00 H new ATOM 0 HG21 ILE A 182 5.705 4.088 -3.248 1.00 0.00 H new ATOM 0 HG22 ILE A 182 4.351 2.934 -3.303 1.00 0.00 H new ATOM 0 HG23 ILE A 182 4.072 4.610 -2.773 1.00 0.00 H new ATOM 0 HD11 ILE A 182 7.729 5.373 -0.372 1.00 0.00 H new ATOM 0 HD12 ILE A 182 7.745 3.630 -0.731 1.00 0.00 H new ATOM 0 HD13 ILE A 182 7.321 4.797 -2.006 1.00 0.00 H new ATOM 155 N THR A 183 2.953 0.831 -1.445 1.00 0.00 N ATOM 156 CA THR A 183 2.104 -0.039 -2.240 1.00 0.00 C ATOM 157 C THR A 183 0.796 -0.330 -1.501 1.00 0.00 C ATOM 158 O THR A 183 -0.268 -0.391 -2.115 1.00 0.00 O ATOM 159 CB THR A 183 2.904 -1.299 -2.578 1.00 0.00 C ATOM 160 OG1 THR A 183 2.587 -1.555 -3.944 1.00 0.00 O ATOM 161 CG2 THR A 183 2.389 -2.535 -1.839 1.00 0.00 C ATOM 0 H THR A 183 3.634 0.345 -0.861 1.00 0.00 H new ATOM 0 HA THR A 183 1.812 0.440 -3.175 1.00 0.00 H new ATOM 0 HB THR A 183 3.954 -1.140 -2.331 1.00 0.00 H new ATOM 0 HG1 THR A 183 3.065 -2.355 -4.246 1.00 0.00 H new ATOM 0 HG21 THR A 183 2.991 -3.401 -2.114 1.00 0.00 H new ATOM 0 HG22 THR A 183 2.459 -2.371 -0.764 1.00 0.00 H new ATOM 0 HG23 THR A 183 1.349 -2.715 -2.112 1.00 0.00 H new ATOM 169 N ILE A 184 0.919 -0.503 -0.193 1.00 0.00 N ATOM 170 CA ILE A 184 -0.241 -0.786 0.636 1.00 0.00 C ATOM 171 C ILE A 184 -1.079 0.485 0.784 1.00 0.00 C ATOM 172 O ILE A 184 -2.229 0.427 1.217 1.00 0.00 O ATOM 173 CB ILE A 184 0.193 -1.396 1.971 1.00 0.00 C ATOM 174 CG1 ILE A 184 -0.813 -2.448 2.444 1.00 0.00 C ATOM 175 CG2 ILE A 184 0.421 -0.309 3.023 1.00 0.00 C ATOM 176 CD1 ILE A 184 -0.164 -3.422 3.429 1.00 0.00 C ATOM 0 H ILE A 184 1.803 -0.453 0.313 1.00 0.00 H new ATOM 0 HA ILE A 184 -0.877 -1.533 0.161 1.00 0.00 H new ATOM 0 HB ILE A 184 1.146 -1.904 1.821 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -1.662 -1.957 2.919 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -1.201 -2.997 1.586 1.00 0.00 H new ATOM 0 HG21 ILE A 184 0.728 -0.770 3.962 1.00 0.00 H new ATOM 0 HG22 ILE A 184 1.201 0.371 2.680 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -0.504 0.247 3.178 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -0.900 -4.159 3.750 1.00 0.00 H new ATOM 0 HD12 ILE A 184 0.670 -3.929 2.943 1.00 0.00 H new ATOM 0 HD13 ILE A 184 0.201 -2.873 4.297 1.00 0.00 H new ATOM 188 N LYS A 185 -0.471 1.603 0.416 1.00 0.00 N ATOM 189 CA LYS A 185 -1.147 2.887 0.503 1.00 0.00 C ATOM 190 C LYS A 185 -2.619 2.709 0.123 1.00 0.00 C ATOM 191 O LYS A 185 -3.506 2.914 0.949 1.00 0.00 O ATOM 192 CB LYS A 185 -0.417 3.935 -0.338 1.00 0.00 C ATOM 193 CG LYS A 185 -0.782 5.351 0.111 1.00 0.00 C ATOM 194 CD LYS A 185 0.472 6.204 0.311 1.00 0.00 C ATOM 195 CE LYS A 185 0.359 7.531 -0.441 1.00 0.00 C ATOM 196 NZ LYS A 185 0.806 8.652 0.415 1.00 0.00 N ATOM 0 H LYS A 185 0.483 1.647 0.057 1.00 0.00 H new ATOM 0 HA LYS A 185 -1.124 3.262 1.526 1.00 0.00 H new ATOM 0 HB2 LYS A 185 0.660 3.789 -0.253 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -0.674 3.806 -1.389 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -1.428 5.817 -0.633 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -1.348 5.307 1.041 1.00 0.00 H new ATOM 0 HD2 LYS A 185 0.620 6.396 1.374 1.00 0.00 H new ATOM 0 HD3 LYS A 185 1.348 5.657 -0.039 1.00 0.00 H new ATOM 0 HE2 LYS A 185 0.963 7.495 -1.347 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -0.673 7.693 -0.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 0.723 9.545 -0.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 0.212 8.696 1.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 1.798 8.504 0.691 1.00 0.00 H new