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 92:sc= 0.0192 USER MOD Single : A 8 ASN : amide:sc= -1.62 K(o=-1.6,f=-2.4) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= 0.204 K(o=0.2,f=-1) USER MOD ----------------------------------------------------------------- ATOM 73 N CYS A 5 3.349 -3.299 -0.109 1.00 0.67 N ATOM 74 CA CYS A 5 2.408 -2.189 -0.181 1.00 0.59 C ATOM 75 C CYS A 5 1.383 -2.281 0.945 1.00 0.48 C ATOM 76 O CYS A 5 0.761 -1.290 1.323 1.00 0.51 O ATOM 77 CB CYS A 5 1.708 -2.186 -1.545 1.00 0.74 C ATOM 78 SG CYS A 5 0.442 -0.889 -1.752 1.00 1.22 S ATOM 0 HA CYS A 5 2.958 -1.255 -0.065 1.00 0.59 H new ATOM 0 HB2 CYS A 5 2.461 -2.067 -2.324 1.00 0.74 H new ATOM 0 HB3 CYS A 5 1.241 -3.158 -1.700 1.00 0.74 H new ATOM 83 N CYS A 6 1.237 -3.474 1.505 1.00 0.47 N ATOM 84 CA CYS A 6 0.244 -3.711 2.541 1.00 0.51 C ATOM 85 C CYS A 6 0.848 -3.486 3.924 1.00 0.37 C ATOM 86 O CYS A 6 0.131 -3.321 4.909 1.00 0.47 O ATOM 87 CB CYS A 6 -0.317 -5.124 2.422 1.00 0.67 C ATOM 88 SG CYS A 6 -1.834 -5.411 3.390 1.00 0.93 S ATOM 0 H CYS A 6 1.794 -4.292 1.259 1.00 0.47 H new ATOM 0 HA CYS A 6 -0.573 -3.002 2.407 1.00 0.51 H new ATOM 0 HB2 CYS A 6 -0.524 -5.333 1.373 1.00 0.67 H new ATOM 0 HB3 CYS A 6 0.445 -5.834 2.744 1.00 0.67 H new ATOM 0 HG CYS A 6 -2.231 -6.637 3.221 1.00 0.93 H new ATOM 93 N SER A 7 2.171 -3.489 4.001 1.00 0.26 N ATOM 94 CA SER A 7 2.854 -3.083 5.212 1.00 0.30 C ATOM 95 C SER A 7 2.753 -1.585 5.364 1.00 0.25 C ATOM 96 O SER A 7 2.714 -1.047 6.470 1.00 0.36 O ATOM 97 CB SER A 7 4.322 -3.426 5.119 1.00 0.42 C ATOM 98 OG SER A 7 4.520 -4.624 4.384 1.00 1.13 O ATOM 0 H SER A 7 2.788 -3.768 3.239 1.00 0.26 H new ATOM 0 HA SER A 7 2.395 -3.597 6.056 1.00 0.30 H new ATOM 0 HB2 SER A 7 4.860 -2.608 4.640 1.00 0.42 H new ATOM 0 HB3 SER A 7 4.737 -3.537 6.121 1.00 0.42 H new ATOM 0 HG SER A 7 4.661 -4.408 3.438 1.00 1.13 H new ATOM 104 N ASN A 8 2.718 -0.922 4.222 1.00 0.17 N ATOM 105 CA ASN A 8 2.851 0.507 4.173 1.00 0.19 C ATOM 106 C ASN A 8 1.479 1.173 4.123 1.00 0.15 C ATOM 107 O ASN A 8 0.795 1.117 3.098 1.00 0.13 O ATOM 108 CB ASN A 8 3.672 0.905 2.949 1.00 0.28 C ATOM 109 CG ASN A 8 3.796 2.411 2.786 1.00 0.90 C ATOM 110 OD1 ASN A 8 3.721 3.165 3.756 1.00 1.79 O ATOM 111 ND2 ASN A 8 4.003 2.856 1.557 1.00 1.48 N ATOM 0 H ASN A 8 2.597 -1.365 3.311 1.00 0.17 H new ATOM 0 HA ASN A 8 3.363 0.843 5.075 1.00 0.19 H new ATOM 0 HB2 ASN A 8 4.668 0.470 3.028 1.00 0.28 H new ATOM 0 HB3 ASN A 8 3.211 0.484 2.056 1.00 0.28 H new ATOM 0 HD21 ASN A 8 4.107 3.856 1.388 1.00 1.48 H new ATOM 0 HD22 ASN A 8 4.059 2.199 0.779 1.00 1.48 H new ATOM 118 N PRO A 9 1.063 1.818 5.225 1.00 0.21 N ATOM 119 CA PRO A 9 -0.236 2.495 5.320 1.00 0.25 C ATOM 120 C PRO A 9 -0.426 3.535 4.221 1.00 0.22 C ATOM 121 O PRO A 9 -1.535 3.742 3.729 1.00 0.26 O ATOM 122 CB PRO A 9 -0.156 3.171 6.689 1.00 0.36 C ATOM 123 CG PRO A 9 0.760 2.325 7.463 1.00 0.76 C ATOM 124 CD PRO A 9 1.819 1.947 6.483 1.00 0.32 C ATOM 0 HA PRO A 9 -1.076 1.810 5.206 1.00 0.25 H new ATOM 0 HB2 PRO A 9 0.219 4.191 6.607 1.00 0.36 H new ATOM 0 HB3 PRO A 9 -1.137 3.229 7.161 1.00 0.36 H new ATOM 0 HG2 PRO A 9 1.178 2.863 8.314 1.00 0.76 H new ATOM 0 HG3 PRO A 9 0.252 1.446 7.860 1.00 0.76 H new ATOM 0 HD2 PRO A 9 2.596 2.708 6.412 1.00 0.32 H new ATOM 0 HD3 PRO A 9 2.311 1.014 6.758 1.00 0.32 H new ATOM 132 N ALA A 10 0.668 4.168 3.826 1.00 0.23 N ATOM 133 CA ALA A 10 0.626 5.205 2.806 1.00 0.28 C ATOM 134 C ALA A 10 0.386 4.618 1.416 1.00 0.20 C ATOM 135 O ALA A 10 -0.016 5.327 0.497 1.00 0.22 O ATOM 136 CB ALA A 10 1.915 6.013 2.825 1.00 0.41 C ATOM 0 H ALA A 10 1.599 3.981 4.198 1.00 0.23 H new ATOM 0 HA ALA A 10 -0.212 5.864 3.035 1.00 0.28 H new ATOM 0 HB1 ALA A 10 1.871 6.786 2.057 1.00 0.41 H new ATOM 0 HB2 ALA A 10 2.038 6.479 3.803 1.00 0.41 H new ATOM 0 HB3 ALA A 10 2.761 5.354 2.629 1.00 0.41 H new ATOM 142 N CYS A 11 0.615 3.318 1.261 1.00 0.16 N ATOM 143 CA CYS A 11 0.469 2.694 -0.036 1.00 0.19 C ATOM 144 C CYS A 11 -0.945 2.223 -0.075 1.00 0.16 C ATOM 145 O CYS A 11 -1.708 2.447 -1.017 1.00 0.21 O ATOM 146 CB CYS A 11 1.442 1.524 -0.197 1.00 0.27 C ATOM 147 SG CYS A 11 1.508 0.832 -1.883 1.00 0.58 S ATOM 0 H CYS A 11 0.899 2.688 2.011 1.00 0.16 H new ATOM 0 HA CYS A 11 0.694 3.384 -0.849 1.00 0.19 H new ATOM 0 HB2 CYS A 11 2.441 1.855 0.087 1.00 0.27 H new ATOM 0 HB3 CYS A 11 1.159 0.733 0.497 1.00 0.27 H new ATOM 152 N ARG A 12 -1.264 1.603 1.042 1.00 0.16 N ATOM 153 CA ARG A 12 -2.571 1.152 1.380 1.00 0.20 C ATOM 154 C ARG A 12 -3.645 2.216 1.199 1.00 0.16 C ATOM 155 O ARG A 12 -4.814 1.891 0.994 1.00 0.16 O ATOM 156 CB ARG A 12 -2.520 0.715 2.819 1.00 0.26 C ATOM 157 CG ARG A 12 -2.220 -0.753 2.993 1.00 0.41 C ATOM 158 CD ARG A 12 -1.463 -0.992 4.278 1.00 0.64 C ATOM 159 NE ARG A 12 -2.153 -0.435 5.440 1.00 1.53 N ATOM 160 CZ ARG A 12 -2.048 -0.919 6.678 1.00 2.10 C ATOM 161 NH1 ARG A 12 -1.304 -1.993 6.921 1.00 2.03 N ATOM 162 NH2 ARG A 12 -2.700 -0.329 7.671 1.00 3.00 N ATOM 0 H ARG A 12 -0.575 1.396 1.765 1.00 0.16 H new ATOM 0 HA ARG A 12 -2.847 0.340 0.708 1.00 0.20 H new ATOM 0 HB2 ARG A 12 -1.760 1.297 3.340 1.00 0.26 H new ATOM 0 HB3 ARG A 12 -3.475 0.941 3.293 1.00 0.26 H new ATOM 0 HG2 ARG A 12 -3.150 -1.321 3.001 1.00 0.41 H new ATOM 0 HG3 ARG A 12 -1.634 -1.113 2.147 1.00 0.41 H new ATOM 0 HD2 ARG A 12 -1.323 -2.064 4.421 1.00 0.64 H new ATOM 0 HD3 ARG A 12 -0.470 -0.548 4.200 1.00 0.64 H new ATOM 0 HE ARG A 12 -2.754 0.376 5.294 1.00 1.53 H new ATOM 0 HH11 ARG A 12 -0.808 -2.453 6.158 1.00 2.03 H new ATOM 0 HH12 ARG A 12 -1.229 -2.357 7.871 1.00 2.03 H new ATOM 0 HH21 ARG A 12 -3.278 0.491 7.486 1.00 3.00 H new ATOM 0 HH22 ARG A 12 -2.623 -0.695 8.620 1.00 3.00 H new ATOM 176 N TYR A 13 -3.240 3.477 1.283 1.00 0.18 N ATOM 177 CA TYR A 13 -4.146 4.606 1.164 1.00 0.22 C ATOM 178 C TYR A 13 -5.016 4.481 -0.079 1.00 0.23 C ATOM 179 O TYR A 13 -6.219 4.728 -0.039 1.00 0.31 O ATOM 180 CB TYR A 13 -3.322 5.885 1.090 1.00 0.29 C ATOM 181 CG TYR A 13 -4.076 7.131 1.446 1.00 0.46 C ATOM 182 CD1 TYR A 13 -4.121 7.608 2.742 1.00 0.69 C ATOM 183 CD2 TYR A 13 -4.757 7.820 0.467 1.00 0.56 C ATOM 184 CE1 TYR A 13 -4.833 8.749 3.051 1.00 0.89 C ATOM 185 CE2 TYR A 13 -5.467 8.957 0.763 1.00 0.75 C ATOM 186 CZ TYR A 13 -5.432 9.440 2.149 1.00 0.89 C ATOM 187 OH TYR A 13 -6.217 10.562 2.360 1.00 1.11 O ATOM 0 H TYR A 13 -2.268 3.744 1.437 1.00 0.18 H new ATOM 0 HA TYR A 13 -4.804 4.628 2.033 1.00 0.22 H new ATOM 0 HB2 TYR A 13 -2.466 5.790 1.758 1.00 0.29 H new ATOM 0 HB3 TYR A 13 -2.928 5.990 0.079 1.00 0.29 H new ATOM 0 HD1 TYR A 13 -3.592 7.081 3.523 1.00 0.69 H new ATOM 0 HD2 TYR A 13 -4.732 7.460 -0.551 1.00 0.56 H new ATOM 0 HE1 TYR A 13 -4.888 9.070 4.081 1.00 0.89 H new ATOM 0 HE2 TYR A 13 -6.031 9.478 0.003 1.00 0.75 H new ATOM 0 HH TYR A 13 -6.551 10.894 1.501 1.00 1.11 H new ATOM 197 N ASN A 14 -4.398 4.089 -1.180 1.00 0.24 N ATOM 198 CA ASN A 14 -5.116 3.948 -2.440 1.00 0.34 C ATOM 199 C ASN A 14 -5.160 2.487 -2.826 1.00 0.32 C ATOM 200 O ASN A 14 -5.648 2.114 -3.889 1.00 0.46 O ATOM 201 CB ASN A 14 -4.441 4.764 -3.547 1.00 0.48 C ATOM 202 CG ASN A 14 -4.331 6.238 -3.209 1.00 1.36 C ATOM 203 OD1 ASN A 14 -3.324 6.688 -2.660 1.00 2.20 O ATOM 204 ND2 ASN A 14 -5.365 6.999 -3.526 1.00 2.15 N ATOM 0 H ASN A 14 -3.405 3.863 -1.230 1.00 0.24 H new ATOM 0 HA ASN A 14 -6.130 4.326 -2.313 1.00 0.34 H new ATOM 0 HB2 ASN A 14 -3.444 4.363 -3.731 1.00 0.48 H new ATOM 0 HB3 ASN A 14 -5.006 4.650 -4.472 1.00 0.48 H new ATOM 0 HD21 ASN A 14 -5.347 7.997 -3.316 1.00 2.15 H new ATOM 0 HD22 ASN A 14 -6.181 6.588 -3.980 1.00 2.15 H new ATOM 211 N ASN A 15 -4.650 1.664 -1.928 1.00 0.21 N ATOM 212 CA ASN A 15 -4.403 0.264 -2.213 1.00 0.29 C ATOM 213 C ASN A 15 -4.827 -0.625 -1.052 1.00 0.28 C ATOM 214 O ASN A 15 -3.996 -1.225 -0.375 1.00 0.47 O ATOM 215 CB ASN A 15 -2.922 0.105 -2.460 1.00 0.39 C ATOM 216 CG ASN A 15 -2.501 0.477 -3.870 1.00 1.32 C ATOM 217 OD1 ASN A 15 -3.263 0.318 -4.825 1.00 1.80 O ATOM 218 ND2 ASN A 15 -1.285 0.979 -4.010 1.00 1.75 N ATOM 0 H ASN A 15 -4.396 1.948 -0.982 1.00 0.21 H new ATOM 0 HA ASN A 15 -4.985 -0.038 -3.083 1.00 0.29 H new ATOM 0 HB2 ASN A 15 -2.375 0.725 -1.750 1.00 0.39 H new ATOM 0 HB3 ASN A 15 -2.638 -0.929 -2.265 1.00 0.39 H new ATOM 0 HD21 ASN A 15 -0.948 1.250 -4.934 1.00 1.75 H new ATOM 0 HD22 ASN A 15 -0.684 1.095 -3.194 1.00 1.75 H new