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 USER MOD Single : A 7 SER OG : rot 180:sc= 0.00494 USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.0269 X(o=-0.027,f=-0.071) USER MOD Single : A 15 ASN : amide:sc= 0.585 K(o=0.58,f=-0.00078) USER MOD ----------------------------------------------------------------- ATOM 73 N CYS A 5 4.008 -2.270 -0.142 1.00 0.67 N ATOM 74 CA CYS A 5 2.732 -1.568 -0.128 1.00 0.59 C ATOM 75 C CYS A 5 1.780 -2.124 0.923 1.00 0.48 C ATOM 76 O CYS A 5 1.001 -1.378 1.509 1.00 0.51 O ATOM 77 CB CYS A 5 2.077 -1.640 -1.505 1.00 0.74 C ATOM 78 SG CYS A 5 0.790 -0.382 -1.777 1.00 1.22 S ATOM 0 HA CYS A 5 2.939 -0.529 0.129 1.00 0.59 H new ATOM 0 HB2 CYS A 5 2.847 -1.529 -2.269 1.00 0.74 H new ATOM 0 HB3 CYS A 5 1.638 -2.629 -1.636 1.00 0.74 H new ATOM 83 N CYS A 6 1.855 -3.422 1.182 1.00 0.47 N ATOM 84 CA CYS A 6 0.929 -4.047 2.111 1.00 0.51 C ATOM 85 C CYS A 6 1.352 -3.756 3.546 1.00 0.37 C ATOM 86 O CYS A 6 0.542 -3.817 4.472 1.00 0.47 O ATOM 87 CB CYS A 6 0.828 -5.555 1.867 1.00 0.67 C ATOM 88 SG CYS A 6 -0.630 -6.317 2.649 1.00 0.93 S ATOM 0 H CYS A 6 2.539 -4.055 0.767 1.00 0.47 H new ATOM 0 HA CYS A 6 -0.061 -3.623 1.944 1.00 0.51 H new ATOM 0 HB2 CYS A 6 0.794 -5.741 0.793 1.00 0.67 H new ATOM 0 HB3 CYS A 6 1.729 -6.038 2.246 1.00 0.67 H new ATOM 0 HG CYS A 6 -0.643 -7.592 2.394 1.00 0.93 H new ATOM 93 N SER A 7 2.620 -3.431 3.730 1.00 0.26 N ATOM 94 CA SER A 7 3.101 -2.972 5.009 1.00 0.30 C ATOM 95 C SER A 7 2.787 -1.499 5.170 1.00 0.25 C ATOM 96 O SER A 7 2.440 -1.033 6.254 1.00 0.36 O ATOM 97 CB SER A 7 4.604 -3.139 5.084 1.00 0.42 C ATOM 98 OG SER A 7 5.038 -4.256 4.320 1.00 1.13 O ATOM 0 H SER A 7 3.333 -3.479 3.002 1.00 0.26 H new ATOM 0 HA SER A 7 2.617 -3.555 5.793 1.00 0.30 H new ATOM 0 HB2 SER A 7 5.091 -2.235 4.719 1.00 0.42 H new ATOM 0 HB3 SER A 7 4.906 -3.267 6.123 1.00 0.42 H new ATOM 0 HG SER A 7 6.012 -4.338 4.385 1.00 1.13 H new ATOM 104 N ASN A 8 2.894 -0.779 4.063 1.00 0.17 N ATOM 105 CA ASN A 8 2.871 0.649 4.075 1.00 0.19 C ATOM 106 C ASN A 8 1.441 1.175 4.105 1.00 0.15 C ATOM 107 O ASN A 8 0.710 1.058 3.120 1.00 0.13 O ATOM 108 CB ASN A 8 3.582 1.150 2.827 1.00 0.28 C ATOM 109 CG ASN A 8 5.099 1.113 2.937 1.00 0.90 C ATOM 110 OD1 ASN A 8 5.669 0.280 3.640 1.00 1.79 O ATOM 111 ND2 ASN A 8 5.764 2.025 2.245 1.00 1.48 N ATOM 0 H ASN A 8 2.999 -1.186 3.133 1.00 0.17 H new ATOM 0 HA ASN A 8 3.375 1.010 4.972 1.00 0.19 H new ATOM 0 HB2 ASN A 8 3.273 0.545 1.975 1.00 0.28 H new ATOM 0 HB3 ASN A 8 3.265 2.173 2.624 1.00 0.28 H new ATOM 0 HD21 ASN A 8 6.783 2.052 2.284 1.00 1.48 H new ATOM 0 HD22 ASN A 8 5.257 2.700 1.672 1.00 1.48 H new ATOM 118 N PRO A 9 1.030 1.787 5.228 1.00 0.21 N ATOM 119 CA PRO A 9 -0.328 2.305 5.414 1.00 0.25 C ATOM 120 C PRO A 9 -0.696 3.334 4.366 1.00 0.22 C ATOM 121 O PRO A 9 -1.781 3.314 3.794 1.00 0.26 O ATOM 122 CB PRO A 9 -0.252 2.964 6.791 1.00 0.36 C ATOM 123 CG PRO A 9 1.179 3.239 7.007 1.00 0.76 C ATOM 124 CD PRO A 9 1.861 2.059 6.410 1.00 0.32 C ATOM 0 HA PRO A 9 -1.084 1.524 5.330 1.00 0.25 H new ATOM 0 HB2 PRO A 9 -0.839 3.882 6.821 1.00 0.36 H new ATOM 0 HB3 PRO A 9 -0.648 2.307 7.565 1.00 0.36 H new ATOM 0 HG2 PRO A 9 1.486 4.166 6.522 1.00 0.76 H new ATOM 0 HG3 PRO A 9 1.411 3.341 8.067 1.00 0.76 H new ATOM 0 HD2 PRO A 9 2.894 2.279 6.140 1.00 0.32 H new ATOM 0 HD3 PRO A 9 1.884 1.212 7.095 1.00 0.32 H new ATOM 132 N ALA A 10 0.235 4.223 4.121 1.00 0.23 N ATOM 133 CA ALA A 10 0.049 5.287 3.147 1.00 0.28 C ATOM 134 C ALA A 10 0.035 4.760 1.710 1.00 0.20 C ATOM 135 O ALA A 10 -0.364 5.475 0.796 1.00 0.22 O ATOM 136 CB ALA A 10 1.124 6.347 3.311 1.00 0.41 C ATOM 0 H ALA A 10 1.143 4.235 4.586 1.00 0.23 H new ATOM 0 HA ALA A 10 -0.927 5.733 3.337 1.00 0.28 H new ATOM 0 HB1 ALA A 10 0.972 7.137 2.575 1.00 0.41 H new ATOM 0 HB2 ALA A 10 1.068 6.770 4.314 1.00 0.41 H new ATOM 0 HB3 ALA A 10 2.105 5.896 3.162 1.00 0.41 H new ATOM 142 N CYS A 11 0.454 3.513 1.500 1.00 0.16 N ATOM 143 CA CYS A 11 0.490 2.969 0.155 1.00 0.19 C ATOM 144 C CYS A 11 -0.838 2.315 -0.030 1.00 0.16 C ATOM 145 O CYS A 11 -1.533 2.459 -1.040 1.00 0.21 O ATOM 146 CB CYS A 11 1.623 1.956 -0.021 1.00 0.27 C ATOM 147 SG CYS A 11 1.825 1.362 -1.735 1.00 0.58 S ATOM 0 H CYS A 11 0.767 2.875 2.232 1.00 0.16 H new ATOM 0 HA CYS A 11 0.677 3.748 -0.584 1.00 0.19 H new ATOM 0 HB2 CYS A 11 2.558 2.410 0.308 1.00 0.27 H new ATOM 0 HB3 CYS A 11 1.437 1.101 0.630 1.00 0.27 H new ATOM 152 N ARG A 12 -1.166 1.602 1.029 1.00 0.16 N ATOM 153 CA ARG A 12 -2.453 1.032 1.245 1.00 0.20 C ATOM 154 C ARG A 12 -3.578 2.055 1.093 1.00 0.16 C ATOM 155 O ARG A 12 -4.712 1.701 0.779 1.00 0.16 O ATOM 156 CB ARG A 12 -2.445 0.437 2.632 1.00 0.26 C ATOM 157 CG ARG A 12 -2.021 -1.017 2.652 1.00 0.41 C ATOM 158 CD ARG A 12 -1.251 -1.357 3.915 1.00 0.64 C ATOM 159 NE ARG A 12 -2.007 -1.048 5.128 1.00 1.53 N ATOM 160 CZ ARG A 12 -1.888 -1.711 6.279 1.00 2.10 C ATOM 161 NH1 ARG A 12 -1.064 -2.747 6.382 1.00 2.03 N ATOM 162 NH2 ARG A 12 -2.603 -1.340 7.330 1.00 3.00 N ATOM 0 H ARG A 12 -0.508 1.404 1.783 1.00 0.16 H new ATOM 0 HA ARG A 12 -2.648 0.269 0.491 1.00 0.20 H new ATOM 0 HB2 ARG A 12 -1.771 1.015 3.265 1.00 0.26 H new ATOM 0 HB3 ARG A 12 -3.442 0.525 3.064 1.00 0.26 H new ATOM 0 HG2 ARG A 12 -2.902 -1.655 2.580 1.00 0.41 H new ATOM 0 HG3 ARG A 12 -1.402 -1.228 1.780 1.00 0.41 H new ATOM 0 HD2 ARG A 12 -0.997 -2.417 3.908 1.00 0.64 H new ATOM 0 HD3 ARG A 12 -0.312 -0.804 3.925 1.00 0.64 H new ATOM 0 HE ARG A 12 -2.670 -0.274 5.091 1.00 1.53 H new ATOM 0 HH11 ARG A 12 -0.514 -3.043 5.576 1.00 2.03 H new ATOM 0 HH12 ARG A 12 -0.981 -3.247 7.267 1.00 2.03 H new ATOM 0 HH21 ARG A 12 -3.243 -0.549 7.258 1.00 3.00 H new ATOM 0 HH22 ARG A 12 -2.514 -1.845 8.212 1.00 3.00 H new ATOM 176 N TYR A 13 -3.250 3.323 1.309 1.00 0.18 N ATOM 177 CA TYR A 13 -4.177 4.421 1.109 1.00 0.22 C ATOM 178 C TYR A 13 -4.758 4.410 -0.306 1.00 0.23 C ATOM 179 O TYR A 13 -5.881 4.864 -0.530 1.00 0.31 O ATOM 180 CB TYR A 13 -3.444 5.731 1.365 1.00 0.29 C ATOM 181 CG TYR A 13 -4.321 6.939 1.360 1.00 0.46 C ATOM 182 CD1 TYR A 13 -5.153 7.215 2.421 1.00 0.69 C ATOM 183 CD2 TYR A 13 -4.298 7.807 0.293 1.00 0.56 C ATOM 184 CE1 TYR A 13 -5.952 8.337 2.417 1.00 0.89 C ATOM 185 CE2 TYR A 13 -5.088 8.927 0.275 1.00 0.75 C ATOM 186 CZ TYR A 13 -5.916 9.194 1.340 1.00 0.89 C ATOM 187 OH TYR A 13 -6.712 10.315 1.330 1.00 1.11 O ATOM 0 H TYR A 13 -2.327 3.616 1.630 1.00 0.18 H new ATOM 0 HA TYR A 13 -5.009 4.313 1.805 1.00 0.22 H new ATOM 0 HB2 TYR A 13 -2.938 5.668 2.329 1.00 0.29 H new ATOM 0 HB3 TYR A 13 -2.671 5.855 0.607 1.00 0.29 H new ATOM 0 HD1 TYR A 13 -5.180 6.544 3.267 1.00 0.69 H new ATOM 0 HD2 TYR A 13 -3.647 7.603 -0.544 1.00 0.56 H new ATOM 0 HE1 TYR A 13 -6.603 8.543 3.254 1.00 0.89 H new ATOM 0 HE2 TYR A 13 -5.060 9.597 -0.572 1.00 0.75 H new ATOM 0 HH TYR A 13 -6.566 10.813 0.499 1.00 1.11 H new ATOM 197 N ASN A 14 -3.996 3.882 -1.260 1.00 0.24 N ATOM 198 CA ASN A 14 -4.440 3.827 -2.645 1.00 0.34 C ATOM 199 C ASN A 14 -4.653 2.374 -3.018 1.00 0.32 C ATOM 200 O ASN A 14 -5.092 2.034 -4.113 1.00 0.46 O ATOM 201 CB ASN A 14 -3.398 4.490 -3.557 1.00 0.48 C ATOM 202 CG ASN A 14 -3.860 4.643 -4.997 1.00 1.36 C ATOM 203 OD1 ASN A 14 -3.595 3.791 -5.847 1.00 2.20 O ATOM 204 ND2 ASN A 14 -4.552 5.735 -5.283 1.00 2.15 N ATOM 0 H ASN A 14 -3.070 3.487 -1.097 1.00 0.24 H new ATOM 0 HA ASN A 14 -5.377 4.371 -2.769 1.00 0.34 H new ATOM 0 HB2 ASN A 14 -3.150 5.473 -3.157 1.00 0.48 H new ATOM 0 HB3 ASN A 14 -2.482 3.899 -3.539 1.00 0.48 H new ATOM 0 HD21 ASN A 14 -4.885 5.893 -6.234 1.00 2.15 H new ATOM 0 HD22 ASN A 14 -4.752 6.418 -4.552 1.00 2.15 H new ATOM 211 N ASN A 15 -4.367 1.523 -2.048 1.00 0.21 N ATOM 212 CA ASN A 15 -4.275 0.094 -2.268 1.00 0.29 C ATOM 213 C ASN A 15 -4.906 -0.695 -1.125 1.00 0.28 C ATOM 214 O ASN A 15 -4.222 -1.403 -0.385 1.00 0.47 O ATOM 215 CB ASN A 15 -2.811 -0.254 -2.376 1.00 0.39 C ATOM 216 CG ASN A 15 -2.208 0.129 -3.714 1.00 1.32 C ATOM 217 OD1 ASN A 15 -2.315 -0.609 -4.692 1.00 1.80 O ATOM 218 ND2 ASN A 15 -1.553 1.277 -3.759 1.00 1.75 N ATOM 0 H ASN A 15 -4.192 1.806 -1.084 1.00 0.21 H new ATOM 0 HA ASN A 15 -4.816 -0.167 -3.178 1.00 0.29 H new ATOM 0 HB2 ASN A 15 -2.264 0.250 -1.579 1.00 0.39 H new ATOM 0 HB3 ASN A 15 -2.685 -1.326 -2.220 1.00 0.39 H new ATOM 0 HD21 ASN A 15 -1.113 1.579 -4.628 1.00 1.75 H new ATOM 0 HD22 ASN A 15 -1.488 1.860 -2.925 1.00 1.75 H new