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 -28:sc= 0.022 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -1.6 K(o=-1.6,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc=-0.00298 X(o=-0.003,f=-0.025) USER MOD Single : A 15 ASN : amide:sc= -0.0457 K(o=-0.046,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 73 N CYS A 5 3.300 -3.014 -0.127 1.00 0.67 N ATOM 74 CA CYS A 5 2.187 -2.075 -0.063 1.00 0.59 C ATOM 75 C CYS A 5 1.177 -2.454 1.018 1.00 0.48 C ATOM 76 O CYS A 5 0.524 -1.584 1.590 1.00 0.51 O ATOM 77 CB CYS A 5 1.491 -2.017 -1.425 1.00 0.74 C ATOM 78 SG CYS A 5 0.358 -0.609 -1.634 1.00 1.22 S ATOM 0 HA CYS A 5 2.591 -1.096 0.196 1.00 0.59 H new ATOM 0 HB2 CYS A 5 2.251 -1.975 -2.206 1.00 0.74 H new ATOM 0 HB3 CYS A 5 0.933 -2.941 -1.573 1.00 0.74 H new ATOM 83 N CYS A 6 1.072 -3.743 1.314 1.00 0.47 N ATOM 84 CA CYS A 6 0.100 -4.221 2.287 1.00 0.51 C ATOM 85 C CYS A 6 0.556 -3.884 3.703 1.00 0.37 C ATOM 86 O CYS A 6 -0.251 -3.808 4.630 1.00 0.47 O ATOM 87 CB CYS A 6 -0.124 -5.728 2.142 1.00 0.67 C ATOM 88 SG CYS A 6 -1.484 -6.382 3.166 1.00 0.93 S ATOM 0 H CYS A 6 1.647 -4.474 0.895 1.00 0.47 H new ATOM 0 HA CYS A 6 -0.848 -3.718 2.096 1.00 0.51 H new ATOM 0 HB2 CYS A 6 -0.330 -5.955 1.096 1.00 0.67 H new ATOM 0 HB3 CYS A 6 0.797 -6.248 2.405 1.00 0.67 H new ATOM 0 HG CYS A 6 -1.630 -5.637 4.221 1.00 0.93 H new ATOM 93 N SER A 7 1.853 -3.679 3.870 1.00 0.26 N ATOM 94 CA SER A 7 2.390 -3.216 5.126 1.00 0.30 C ATOM 95 C SER A 7 2.334 -1.703 5.177 1.00 0.25 C ATOM 96 O SER A 7 2.075 -1.110 6.222 1.00 0.36 O ATOM 97 CB SER A 7 3.844 -3.630 5.250 1.00 0.42 C ATOM 98 OG SER A 7 4.079 -4.900 4.656 1.00 1.13 O ATOM 0 H SER A 7 2.552 -3.829 3.142 1.00 0.26 H new ATOM 0 HA SER A 7 1.802 -3.649 5.935 1.00 0.30 H new ATOM 0 HB2 SER A 7 4.478 -2.882 4.774 1.00 0.42 H new ATOM 0 HB3 SER A 7 4.125 -3.662 6.303 1.00 0.42 H new ATOM 0 HG SER A 7 5.025 -5.136 4.752 1.00 1.13 H new ATOM 104 N ASN A 8 2.555 -1.085 4.027 1.00 0.17 N ATOM 105 CA ASN A 8 2.803 0.342 3.983 1.00 0.19 C ATOM 106 C ASN A 8 1.486 1.115 3.990 1.00 0.15 C ATOM 107 O ASN A 8 0.725 1.079 3.022 1.00 0.13 O ATOM 108 CB ASN A 8 3.613 0.706 2.737 1.00 0.28 C ATOM 109 CG ASN A 8 4.223 2.097 2.827 1.00 0.90 C ATOM 110 OD1 ASN A 8 5.328 2.267 3.339 1.00 1.79 O ATOM 111 ND2 ASN A 8 3.520 3.101 2.323 1.00 1.48 N ATOM 0 H ASN A 8 2.567 -1.548 3.118 1.00 0.17 H new ATOM 0 HA ASN A 8 3.376 0.616 4.869 1.00 0.19 H new ATOM 0 HB2 ASN A 8 4.407 -0.027 2.596 1.00 0.28 H new ATOM 0 HB3 ASN A 8 2.969 0.651 1.859 1.00 0.28 H new ATOM 0 HD21 ASN A 8 3.893 4.050 2.353 1.00 1.48 H new ATOM 0 HD22 ASN A 8 2.606 2.925 1.905 1.00 1.48 H new ATOM 118 N PRO A 9 1.231 1.862 5.084 1.00 0.21 N ATOM 119 CA PRO A 9 -0.037 2.567 5.325 1.00 0.25 C ATOM 120 C PRO A 9 -0.410 3.531 4.214 1.00 0.22 C ATOM 121 O PRO A 9 -1.513 3.498 3.685 1.00 0.26 O ATOM 122 CB PRO A 9 0.250 3.345 6.614 1.00 0.36 C ATOM 123 CG PRO A 9 1.718 3.425 6.698 1.00 0.76 C ATOM 124 CD PRO A 9 2.176 2.107 6.185 1.00 0.32 C ATOM 0 HA PRO A 9 -0.876 1.874 5.382 1.00 0.25 H new ATOM 0 HB2 PRO A 9 -0.197 4.338 6.582 1.00 0.36 H new ATOM 0 HB3 PRO A 9 -0.167 2.835 7.483 1.00 0.36 H new ATOM 0 HG2 PRO A 9 2.109 4.246 6.097 1.00 0.76 H new ATOM 0 HG3 PRO A 9 2.051 3.593 7.722 1.00 0.76 H new ATOM 0 HD2 PRO A 9 3.208 2.141 5.837 1.00 0.32 H new ATOM 0 HD3 PRO A 9 2.123 1.331 6.949 1.00 0.32 H new ATOM 132 N ALA A 10 0.524 4.391 3.879 1.00 0.23 N ATOM 133 CA ALA A 10 0.316 5.393 2.837 1.00 0.28 C ATOM 134 C ALA A 10 0.238 4.776 1.441 1.00 0.20 C ATOM 135 O ALA A 10 -0.089 5.464 0.477 1.00 0.22 O ATOM 136 CB ALA A 10 1.416 6.439 2.886 1.00 0.41 C ATOM 0 H ALA A 10 1.447 4.423 4.313 1.00 0.23 H new ATOM 0 HA ALA A 10 -0.646 5.866 3.035 1.00 0.28 H new ATOM 0 HB1 ALA A 10 1.249 7.180 2.104 1.00 0.41 H new ATOM 0 HB2 ALA A 10 1.408 6.930 3.859 1.00 0.41 H new ATOM 0 HB3 ALA A 10 2.382 5.959 2.730 1.00 0.41 H new ATOM 142 N CYS A 11 0.530 3.487 1.319 1.00 0.16 N ATOM 143 CA CYS A 11 0.467 2.847 0.024 1.00 0.19 C ATOM 144 C CYS A 11 -0.921 2.305 -0.062 1.00 0.16 C ATOM 145 O CYS A 11 -1.668 2.505 -1.021 1.00 0.21 O ATOM 146 CB CYS A 11 1.503 1.729 -0.103 1.00 0.27 C ATOM 147 SG CYS A 11 1.596 0.988 -1.764 1.00 0.58 S ATOM 0 H CYS A 11 0.807 2.879 2.089 1.00 0.16 H new ATOM 0 HA CYS A 11 0.691 3.544 -0.784 1.00 0.19 H new ATOM 0 HB2 CYS A 11 2.483 2.125 0.162 1.00 0.27 H new ATOM 0 HB3 CYS A 11 1.269 0.947 0.620 1.00 0.27 H new ATOM 152 N ARG A 12 -1.243 1.651 1.039 1.00 0.16 N ATOM 153 CA ARG A 12 -2.551 1.177 1.348 1.00 0.20 C ATOM 154 C ARG A 12 -3.627 2.248 1.188 1.00 0.16 C ATOM 155 O ARG A 12 -4.794 1.926 0.966 1.00 0.16 O ATOM 156 CB ARG A 12 -2.514 0.680 2.771 1.00 0.26 C ATOM 157 CG ARG A 12 -2.234 -0.799 2.889 1.00 0.41 C ATOM 158 CD ARG A 12 -1.446 -1.108 4.145 1.00 0.64 C ATOM 159 NE ARG A 12 -2.094 -0.598 5.353 1.00 1.53 N ATOM 160 CZ ARG A 12 -1.818 -1.031 6.583 1.00 2.10 C ATOM 161 NH1 ARG A 12 -0.966 -2.035 6.762 1.00 2.03 N ATOM 162 NH2 ARG A 12 -2.410 -0.473 7.629 1.00 3.00 N ATOM 0 H ARG A 12 -0.560 1.434 1.764 1.00 0.16 H new ATOM 0 HA ARG A 12 -2.818 0.385 0.648 1.00 0.20 H new ATOM 0 HB2 ARG A 12 -1.750 1.231 3.319 1.00 0.26 H new ATOM 0 HB3 ARG A 12 -3.469 0.899 3.248 1.00 0.26 H new ATOM 0 HG2 ARG A 12 -3.174 -1.350 2.902 1.00 0.41 H new ATOM 0 HG3 ARG A 12 -1.678 -1.138 2.015 1.00 0.41 H new ATOM 0 HD2 ARG A 12 -1.318 -2.187 4.233 1.00 0.64 H new ATOM 0 HD3 ARG A 12 -0.449 -0.674 4.061 1.00 0.64 H new ATOM 0 HE ARG A 12 -2.799 0.132 5.248 1.00 1.53 H new ATOM 0 HH11 ARG A 12 -0.521 -2.476 5.957 1.00 2.03 H new ATOM 0 HH12 ARG A 12 -0.757 -2.364 7.704 1.00 2.03 H new ATOM 0 HH21 ARG A 12 -3.076 0.287 7.492 1.00 3.00 H new ATOM 0 HH22 ARG A 12 -2.199 -0.804 8.571 1.00 3.00 H new ATOM 176 N TYR A 13 -3.225 3.507 1.323 1.00 0.18 N ATOM 177 CA TYR A 13 -4.109 4.647 1.156 1.00 0.22 C ATOM 178 C TYR A 13 -4.985 4.503 -0.089 1.00 0.23 C ATOM 179 O TYR A 13 -6.195 4.717 -0.036 1.00 0.31 O ATOM 180 CB TYR A 13 -3.261 5.911 1.072 1.00 0.29 C ATOM 181 CG TYR A 13 -4.041 7.186 1.100 1.00 0.46 C ATOM 182 CD1 TYR A 13 -4.523 7.695 2.284 1.00 0.69 C ATOM 183 CD2 TYR A 13 -4.268 7.883 -0.063 1.00 0.56 C ATOM 184 CE1 TYR A 13 -5.225 8.882 2.309 1.00 0.89 C ATOM 185 CE2 TYR A 13 -4.965 9.064 -0.055 1.00 0.75 C ATOM 186 CZ TYR A 13 -5.444 9.565 1.134 1.00 0.89 C ATOM 187 OH TYR A 13 -6.140 10.753 1.150 1.00 1.11 O ATOM 0 H TYR A 13 -2.265 3.764 1.554 1.00 0.18 H new ATOM 0 HA TYR A 13 -4.781 4.704 2.012 1.00 0.22 H new ATOM 0 HB2 TYR A 13 -2.554 5.914 1.902 1.00 0.29 H new ATOM 0 HB3 TYR A 13 -2.675 5.879 0.154 1.00 0.29 H new ATOM 0 HD1 TYR A 13 -4.350 7.158 3.205 1.00 0.69 H new ATOM 0 HD2 TYR A 13 -3.891 7.494 -0.998 1.00 0.56 H new ATOM 0 HE1 TYR A 13 -5.600 9.273 3.243 1.00 0.89 H new ATOM 0 HE2 TYR A 13 -5.137 9.598 -0.978 1.00 0.75 H new ATOM 0 HH TYR A 13 -6.205 11.106 0.238 1.00 1.11 H new ATOM 197 N ASN A 14 -4.376 4.121 -1.202 1.00 0.24 N ATOM 198 CA ASN A 14 -5.110 3.956 -2.451 1.00 0.34 C ATOM 199 C ASN A 14 -5.103 2.492 -2.852 1.00 0.32 C ATOM 200 O ASN A 14 -5.559 2.115 -3.931 1.00 0.46 O ATOM 201 CB ASN A 14 -4.496 4.824 -3.554 1.00 0.48 C ATOM 202 CG ASN A 14 -3.030 4.521 -3.792 1.00 1.36 C ATOM 203 OD1 ASN A 14 -2.155 5.067 -3.120 1.00 2.20 O ATOM 204 ND2 ASN A 14 -2.749 3.665 -4.757 1.00 2.15 N ATOM 0 H ASN A 14 -3.378 3.920 -1.267 1.00 0.24 H new ATOM 0 HA ASN A 14 -6.141 4.279 -2.306 1.00 0.34 H new ATOM 0 HB2 ASN A 14 -5.049 4.671 -4.481 1.00 0.48 H new ATOM 0 HB3 ASN A 14 -4.606 5.875 -3.287 1.00 0.48 H new ATOM 0 HD21 ASN A 14 -1.778 3.435 -4.968 1.00 2.15 H new ATOM 0 HD22 ASN A 14 -3.503 3.233 -5.291 1.00 2.15 H new ATOM 211 N ASN A 15 -4.588 1.674 -1.951 1.00 0.21 N ATOM 212 CA ASN A 15 -4.318 0.274 -2.231 1.00 0.29 C ATOM 213 C ASN A 15 -4.705 -0.611 -1.057 1.00 0.28 C ATOM 214 O ASN A 15 -3.856 -1.213 -0.407 1.00 0.47 O ATOM 215 CB ASN A 15 -2.842 0.135 -2.497 1.00 0.39 C ATOM 216 CG ASN A 15 -2.479 0.273 -3.962 1.00 1.32 C ATOM 217 OD1 ASN A 15 -3.257 -0.091 -4.843 1.00 1.80 O ATOM 218 ND2 ASN A 15 -1.292 0.791 -4.233 1.00 1.75 N ATOM 0 H ASN A 15 -4.345 1.962 -1.003 1.00 0.21 H new ATOM 0 HA ASN A 15 -4.907 -0.042 -3.092 1.00 0.29 H new ATOM 0 HB2 ASN A 15 -2.304 0.891 -1.924 1.00 0.39 H new ATOM 0 HB3 ASN A 15 -2.505 -0.837 -2.137 1.00 0.39 H new ATOM 0 HD21 ASN A 15 -0.993 0.901 -5.202 1.00 1.75 H new ATOM 0 HD22 ASN A 15 -0.676 1.081 -3.473 1.00 1.75 H new