USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 69 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 6 CYS SG : rot 180:sc= -0.292 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.597 K(o=-0.6,f=-1.6) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.193 X(o=-0.19,f=0.29) USER MOD Single : A 15 ASN : amide:sc= -0.053 X(o=-0.053,f=-0.076) USER MOD ----------------------------------------------------------------- ATOM 73 N CYS A 5 4.243 -2.608 0.510 1.00 0.67 N ATOM 74 CA CYS A 5 3.002 -1.917 0.220 1.00 0.59 C ATOM 75 C CYS A 5 1.866 -2.274 1.184 1.00 0.48 C ATOM 76 O CYS A 5 1.033 -1.429 1.480 1.00 0.51 O ATOM 77 CB CYS A 5 2.598 -2.235 -1.215 1.00 0.74 C ATOM 78 SG CYS A 5 2.532 -0.782 -2.314 1.00 1.22 S ATOM 0 HA CYS A 5 3.177 -0.849 0.350 1.00 0.59 H new ATOM 0 HB2 CYS A 5 3.303 -2.956 -1.627 1.00 0.74 H new ATOM 0 HB3 CYS A 5 1.619 -2.715 -1.207 1.00 0.74 H new ATOM 83 N CYS A 6 1.845 -3.507 1.681 1.00 0.47 N ATOM 84 CA CYS A 6 0.779 -3.969 2.579 1.00 0.51 C ATOM 85 C CYS A 6 1.081 -3.577 4.025 1.00 0.37 C ATOM 86 O CYS A 6 0.173 -3.470 4.850 1.00 0.47 O ATOM 87 CB CYS A 6 0.629 -5.490 2.448 1.00 0.67 C ATOM 88 SG CYS A 6 -0.798 -6.206 3.328 1.00 0.93 S ATOM 0 H CYS A 6 2.555 -4.211 1.479 1.00 0.47 H new ATOM 0 HA CYS A 6 -0.159 -3.491 2.296 1.00 0.51 H new ATOM 0 HB2 CYS A 6 0.547 -5.742 1.391 1.00 0.67 H new ATOM 0 HB3 CYS A 6 1.539 -5.962 2.819 1.00 0.67 H new ATOM 0 HG CYS A 6 -0.821 -7.493 3.143 1.00 0.93 H new ATOM 93 N SER A 7 2.351 -3.364 4.329 1.00 0.26 N ATOM 94 CA SER A 7 2.745 -2.820 5.611 1.00 0.30 C ATOM 95 C SER A 7 2.586 -1.312 5.585 1.00 0.25 C ATOM 96 O SER A 7 2.268 -0.679 6.591 1.00 0.36 O ATOM 97 CB SER A 7 4.207 -3.125 5.875 1.00 0.42 C ATOM 98 OG SER A 7 4.573 -4.400 5.363 1.00 1.13 O ATOM 0 H SER A 7 3.128 -3.562 3.699 1.00 0.26 H new ATOM 0 HA SER A 7 2.121 -3.264 6.386 1.00 0.30 H new ATOM 0 HB2 SER A 7 4.829 -2.356 5.417 1.00 0.42 H new ATOM 0 HB3 SER A 7 4.399 -3.094 6.948 1.00 0.42 H new ATOM 0 HG SER A 7 5.521 -4.567 5.547 1.00 1.13 H new ATOM 104 N ASN A 8 2.808 -0.758 4.405 1.00 0.17 N ATOM 105 CA ASN A 8 2.938 0.669 4.228 1.00 0.19 C ATOM 106 C ASN A 8 1.571 1.343 4.208 1.00 0.15 C ATOM 107 O ASN A 8 0.804 1.160 3.260 1.00 0.13 O ATOM 108 CB ASN A 8 3.659 0.963 2.912 1.00 0.28 C ATOM 109 CG ASN A 8 3.925 2.444 2.690 1.00 0.90 C ATOM 110 OD1 ASN A 8 3.810 2.941 1.572 1.00 1.79 O ATOM 111 ND2 ASN A 8 4.315 3.152 3.741 1.00 1.48 N ATOM 0 H ASN A 8 2.903 -1.293 3.542 1.00 0.17 H new ATOM 0 HA ASN A 8 3.513 1.064 5.066 1.00 0.19 H new ATOM 0 HB2 ASN A 8 4.607 0.424 2.897 1.00 0.28 H new ATOM 0 HB3 ASN A 8 3.061 0.580 2.085 1.00 0.28 H new ATOM 0 HD21 ASN A 8 4.531 4.143 3.636 1.00 1.48 H new ATOM 0 HD22 ASN A 8 4.399 2.705 4.654 1.00 1.48 H new ATOM 118 N PRO A 9 1.256 2.146 5.236 1.00 0.21 N ATOM 119 CA PRO A 9 -0.018 2.863 5.333 1.00 0.25 C ATOM 120 C PRO A 9 -0.249 3.776 4.135 1.00 0.22 C ATOM 121 O PRO A 9 -1.384 4.036 3.745 1.00 0.26 O ATOM 122 CB PRO A 9 0.163 3.692 6.603 1.00 0.36 C ATOM 123 CG PRO A 9 1.138 2.943 7.403 1.00 0.76 C ATOM 124 CD PRO A 9 2.112 2.429 6.400 1.00 0.32 C ATOM 0 HA PRO A 9 -0.877 2.193 5.354 1.00 0.25 H new ATOM 0 HB2 PRO A 9 0.526 4.694 6.373 1.00 0.36 H new ATOM 0 HB3 PRO A 9 -0.780 3.809 7.137 1.00 0.36 H new ATOM 0 HG2 PRO A 9 1.624 3.582 8.140 1.00 0.76 H new ATOM 0 HG3 PRO A 9 0.663 2.129 7.951 1.00 0.76 H new ATOM 0 HD2 PRO A 9 2.881 3.165 6.168 1.00 0.32 H new ATOM 0 HD3 PRO A 9 2.624 1.534 6.754 1.00 0.32 H new ATOM 132 N ALA A 10 0.847 4.242 3.550 1.00 0.23 N ATOM 133 CA ALA A 10 0.787 5.153 2.415 1.00 0.28 C ATOM 134 C ALA A 10 0.427 4.430 1.116 1.00 0.20 C ATOM 135 O ALA A 10 -0.063 5.052 0.172 1.00 0.22 O ATOM 136 CB ALA A 10 2.109 5.890 2.263 1.00 0.41 C ATOM 0 H ALA A 10 1.793 4.002 3.845 1.00 0.23 H new ATOM 0 HA ALA A 10 -0.006 5.874 2.615 1.00 0.28 H new ATOM 0 HB1 ALA A 10 2.052 6.568 1.411 1.00 0.41 H new ATOM 0 HB2 ALA A 10 2.313 6.461 3.169 1.00 0.41 H new ATOM 0 HB3 ALA A 10 2.911 5.170 2.100 1.00 0.41 H new ATOM 142 N CYS A 11 0.658 3.122 1.055 1.00 0.16 N ATOM 143 CA CYS A 11 0.347 2.382 -0.150 1.00 0.19 C ATOM 144 C CYS A 11 -1.051 1.909 0.030 1.00 0.16 C ATOM 145 O CYS A 11 -1.917 2.050 -0.833 1.00 0.21 O ATOM 146 CB CYS A 11 1.290 1.201 -0.370 1.00 0.27 C ATOM 147 SG CYS A 11 0.814 0.148 -1.782 1.00 0.58 S ATOM 0 H CYS A 11 1.052 2.566 1.814 1.00 0.16 H new ATOM 0 HA CYS A 11 0.465 3.014 -1.031 1.00 0.19 H new ATOM 0 HB2 CYS A 11 2.300 1.577 -0.531 1.00 0.27 H new ATOM 0 HB3 CYS A 11 1.317 0.593 0.534 1.00 0.27 H new ATOM 152 N ARG A 12 -1.230 1.371 1.226 1.00 0.16 N ATOM 153 CA ARG A 12 -2.503 1.001 1.761 1.00 0.20 C ATOM 154 C ARG A 12 -3.573 2.031 1.441 1.00 0.16 C ATOM 155 O ARG A 12 -4.688 1.688 1.060 1.00 0.16 O ATOM 156 CB ARG A 12 -2.351 0.890 3.266 1.00 0.26 C ATOM 157 CG ARG A 12 -2.290 -0.522 3.807 1.00 0.41 C ATOM 158 CD ARG A 12 -1.298 -1.376 3.071 1.00 0.64 C ATOM 159 NE ARG A 12 -1.950 -2.037 1.948 1.00 1.53 N ATOM 160 CZ ARG A 12 -2.720 -3.114 2.085 1.00 2.10 C ATOM 161 NH1 ARG A 12 -2.813 -3.725 3.260 1.00 2.03 N ATOM 162 NH2 ARG A 12 -3.394 -3.586 1.050 1.00 3.00 N ATOM 0 H ARG A 12 -0.457 1.179 1.863 1.00 0.16 H new ATOM 0 HA ARG A 12 -2.816 0.057 1.316 1.00 0.20 H new ATOM 0 HB2 ARG A 12 -1.443 1.415 3.563 1.00 0.26 H new ATOM 0 HB3 ARG A 12 -3.187 1.407 3.738 1.00 0.26 H new ATOM 0 HG2 ARG A 12 -2.025 -0.492 4.864 1.00 0.41 H new ATOM 0 HG3 ARG A 12 -3.278 -0.977 3.739 1.00 0.41 H new ATOM 0 HD2 ARG A 12 -0.471 -0.762 2.713 1.00 0.64 H new ATOM 0 HD3 ARG A 12 -0.874 -2.120 3.746 1.00 0.64 H new ATOM 0 HE ARG A 12 -1.810 -1.656 1.012 1.00 1.53 H new ATOM 0 HH11 ARG A 12 -2.293 -3.369 4.062 1.00 2.03 H new ATOM 0 HH12 ARG A 12 -3.404 -4.550 3.360 1.00 2.03 H new ATOM 0 HH21 ARG A 12 -3.325 -3.125 0.143 1.00 3.00 H new ATOM 0 HH22 ARG A 12 -3.983 -4.412 1.159 1.00 3.00 H new ATOM 176 N TYR A 13 -3.180 3.289 1.574 1.00 0.18 N ATOM 177 CA TYR A 13 -4.052 4.443 1.432 1.00 0.22 C ATOM 178 C TYR A 13 -4.982 4.334 0.230 1.00 0.23 C ATOM 179 O TYR A 13 -6.194 4.508 0.358 1.00 0.31 O ATOM 180 CB TYR A 13 -3.169 5.673 1.291 1.00 0.29 C ATOM 181 CG TYR A 13 -3.826 6.972 1.639 1.00 0.46 C ATOM 182 CD1 TYR A 13 -3.984 7.380 2.948 1.00 0.69 C ATOM 183 CD2 TYR A 13 -4.321 7.776 0.638 1.00 0.56 C ATOM 184 CE1 TYR A 13 -4.626 8.563 3.248 1.00 0.89 C ATOM 185 CE2 TYR A 13 -4.953 8.956 0.922 1.00 0.75 C ATOM 186 CZ TYR A 13 -4.974 9.390 2.332 1.00 0.89 C ATOM 187 OH TYR A 13 -5.762 10.530 2.514 1.00 1.11 O ATOM 0 H TYR A 13 -2.216 3.541 1.790 1.00 0.18 H new ATOM 0 HA TYR A 13 -4.692 4.507 2.312 1.00 0.22 H new ATOM 0 HB2 TYR A 13 -2.292 5.546 1.926 1.00 0.29 H new ATOM 0 HB3 TYR A 13 -2.812 5.729 0.263 1.00 0.29 H new ATOM 0 HD1 TYR A 13 -3.600 6.765 3.748 1.00 0.69 H new ATOM 0 HD2 TYR A 13 -4.209 7.470 -0.392 1.00 0.56 H new ATOM 0 HE1 TYR A 13 -4.841 8.799 4.280 1.00 0.89 H new ATOM 0 HE2 TYR A 13 -5.418 9.546 0.146 1.00 0.75 H new ATOM 0 HH TYR A 13 -5.878 10.988 1.655 1.00 1.11 H new ATOM 197 N ASN A 14 -4.420 4.038 -0.928 1.00 0.24 N ATOM 198 CA ASN A 14 -5.209 4.031 -2.156 1.00 0.34 C ATOM 199 C ASN A 14 -5.289 2.612 -2.685 1.00 0.32 C ATOM 200 O ASN A 14 -5.789 2.351 -3.779 1.00 0.46 O ATOM 201 CB ASN A 14 -4.580 4.962 -3.203 1.00 0.48 C ATOM 202 CG ASN A 14 -5.576 5.443 -4.249 1.00 1.36 C ATOM 203 OD1 ASN A 14 -6.564 4.777 -4.551 1.00 2.20 O ATOM 204 ND2 ASN A 14 -5.316 6.610 -4.818 1.00 2.15 N ATOM 0 H ASN A 14 -3.435 3.802 -1.049 1.00 0.24 H new ATOM 0 HA ASN A 14 -6.214 4.395 -1.944 1.00 0.34 H new ATOM 0 HB2 ASN A 14 -4.146 5.826 -2.699 1.00 0.48 H new ATOM 0 HB3 ASN A 14 -3.763 4.440 -3.701 1.00 0.48 H new ATOM 0 HD21 ASN A 14 -5.945 6.981 -5.530 1.00 2.15 H new ATOM 0 HD22 ASN A 14 -4.487 7.137 -4.544 1.00 2.15 H new ATOM 211 N ASN A 15 -4.796 1.685 -1.885 1.00 0.21 N ATOM 212 CA ASN A 15 -4.577 0.330 -2.352 1.00 0.29 C ATOM 213 C ASN A 15 -4.891 -0.706 -1.278 1.00 0.28 C ATOM 214 O ASN A 15 -4.015 -1.450 -0.828 1.00 0.47 O ATOM 215 CB ASN A 15 -3.130 0.208 -2.775 1.00 0.39 C ATOM 216 CG ASN A 15 -2.824 0.906 -4.090 1.00 1.32 C ATOM 217 OD1 ASN A 15 -3.034 0.353 -5.169 1.00 1.80 O ATOM 218 ND2 ASN A 15 -2.300 2.119 -4.005 1.00 1.75 N ATOM 0 H ASN A 15 -4.540 1.846 -0.911 1.00 0.21 H new ATOM 0 HA ASN A 15 -5.248 0.135 -3.188 1.00 0.29 H new ATOM 0 HB2 ASN A 15 -2.495 0.626 -1.994 1.00 0.39 H new ATOM 0 HB3 ASN A 15 -2.873 -0.848 -2.864 1.00 0.39 H new ATOM 0 HD21 ASN A 15 -2.055 2.629 -4.854 1.00 1.75 H new ATOM 0 HD22 ASN A 15 -2.141 2.543 -3.091 1.00 1.75 H new