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 -25:sc= 0.0806 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -1.73! K(o=-1.7!,f=-0.14) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.148 K(o=-0.15,f=-1.2) USER MOD Single : A 15 ASN : amide:sc= 0.203 X(o=0.2,f=-0.023) USER MOD ----------------------------------------------------------------- ATOM 73 N CYS A 5 4.762 -2.271 0.520 1.00 0.67 N ATOM 74 CA CYS A 5 3.487 -1.681 0.139 1.00 0.59 C ATOM 75 C CYS A 5 2.295 -2.376 0.805 1.00 0.48 C ATOM 76 O CYS A 5 1.276 -1.745 1.081 1.00 0.51 O ATOM 77 CB CYS A 5 3.358 -1.751 -1.380 1.00 0.74 C ATOM 78 SG CYS A 5 3.012 -0.153 -2.182 1.00 1.22 S ATOM 0 HA CYS A 5 3.472 -0.646 0.481 1.00 0.59 H new ATOM 0 HB2 CYS A 5 4.281 -2.158 -1.792 1.00 0.74 H new ATOM 0 HB3 CYS A 5 2.561 -2.450 -1.633 1.00 0.74 H new ATOM 83 N CYS A 6 2.444 -3.658 1.093 1.00 0.47 N ATOM 84 CA CYS A 6 1.366 -4.440 1.684 1.00 0.51 C ATOM 85 C CYS A 6 1.166 -4.072 3.152 1.00 0.37 C ATOM 86 O CYS A 6 0.089 -4.274 3.712 1.00 0.47 O ATOM 87 CB CYS A 6 1.662 -5.935 1.544 1.00 0.67 C ATOM 88 SG CYS A 6 0.351 -7.018 2.196 1.00 0.93 S ATOM 0 H CYS A 6 3.303 -4.183 0.927 1.00 0.47 H new ATOM 0 HA CYS A 6 0.444 -4.211 1.150 1.00 0.51 H new ATOM 0 HB2 CYS A 6 1.819 -6.166 0.490 1.00 0.67 H new ATOM 0 HB3 CYS A 6 2.595 -6.160 2.062 1.00 0.67 H new ATOM 0 HG CYS A 6 -0.330 -6.379 3.100 1.00 0.93 H new ATOM 93 N SER A 7 2.202 -3.525 3.771 1.00 0.26 N ATOM 94 CA SER A 7 2.126 -3.093 5.157 1.00 0.30 C ATOM 95 C SER A 7 2.006 -1.584 5.225 1.00 0.25 C ATOM 96 O SER A 7 1.459 -1.035 6.181 1.00 0.36 O ATOM 97 CB SER A 7 3.386 -3.493 5.911 1.00 0.42 C ATOM 98 OG SER A 7 3.143 -3.612 7.304 1.00 1.13 O ATOM 0 H SER A 7 3.109 -3.370 3.332 1.00 0.26 H new ATOM 0 HA SER A 7 1.254 -3.568 5.607 1.00 0.30 H new ATOM 0 HB2 SER A 7 3.758 -4.441 5.523 1.00 0.42 H new ATOM 0 HB3 SER A 7 4.165 -2.751 5.739 1.00 0.42 H new ATOM 0 HG SER A 7 3.971 -3.871 7.760 1.00 1.13 H new ATOM 104 N ASN A 8 2.511 -0.920 4.199 1.00 0.17 N ATOM 105 CA ASN A 8 2.708 0.499 4.239 1.00 0.19 C ATOM 106 C ASN A 8 1.381 1.242 4.175 1.00 0.15 C ATOM 107 O ASN A 8 0.668 1.168 3.174 1.00 0.13 O ATOM 108 CB ASN A 8 3.587 0.911 3.071 1.00 0.28 C ATOM 109 CG ASN A 8 5.077 0.782 3.353 1.00 0.90 C ATOM 110 OD1 ASN A 8 5.866 0.540 2.442 1.00 1.79 O ATOM 111 ND2 ASN A 8 5.478 0.946 4.604 1.00 1.48 N ATOM 0 H ASN A 8 2.792 -1.358 3.322 1.00 0.17 H new ATOM 0 HA ASN A 8 3.191 0.758 5.181 1.00 0.19 H new ATOM 0 HB2 ASN A 8 3.336 0.299 2.205 1.00 0.28 H new ATOM 0 HB3 ASN A 8 3.364 1.945 2.807 1.00 0.28 H new ATOM 0 HD21 ASN A 8 6.469 0.873 4.836 1.00 1.48 H new ATOM 0 HD22 ASN A 8 4.796 1.146 5.336 1.00 1.48 H new ATOM 118 N PRO A 9 1.047 1.978 5.249 1.00 0.21 N ATOM 119 CA PRO A 9 -0.215 2.716 5.365 1.00 0.25 C ATOM 120 C PRO A 9 -0.441 3.678 4.205 1.00 0.22 C ATOM 121 O PRO A 9 -1.565 3.855 3.741 1.00 0.26 O ATOM 122 CB PRO A 9 -0.026 3.487 6.671 1.00 0.36 C ATOM 123 CG PRO A 9 0.895 2.658 7.458 1.00 0.76 C ATOM 124 CD PRO A 9 1.878 2.161 6.454 1.00 0.32 C ATOM 0 HA PRO A 9 -1.084 2.058 5.350 1.00 0.25 H new ATOM 0 HB2 PRO A 9 0.389 4.479 6.490 1.00 0.36 H new ATOM 0 HB3 PRO A 9 -0.974 3.628 7.189 1.00 0.36 H new ATOM 0 HG2 PRO A 9 1.383 3.237 8.242 1.00 0.76 H new ATOM 0 HG3 PRO A 9 0.373 1.835 7.947 1.00 0.76 H new ATOM 0 HD2 PRO A 9 2.682 2.877 6.286 1.00 0.32 H new ATOM 0 HD3 PRO A 9 2.343 1.227 6.771 1.00 0.32 H new ATOM 132 N ALA A 10 0.639 4.278 3.723 1.00 0.23 N ATOM 133 CA ALA A 10 0.551 5.249 2.642 1.00 0.28 C ATOM 134 C ALA A 10 0.383 4.565 1.290 1.00 0.20 C ATOM 135 O ALA A 10 0.036 5.208 0.301 1.00 0.22 O ATOM 136 CB ALA A 10 1.777 6.146 2.636 1.00 0.41 C ATOM 0 H ALA A 10 1.586 4.109 4.064 1.00 0.23 H new ATOM 0 HA ALA A 10 -0.333 5.862 2.815 1.00 0.28 H new ATOM 0 HB1 ALA A 10 1.697 6.867 1.822 1.00 0.41 H new ATOM 0 HB2 ALA A 10 1.844 6.677 3.586 1.00 0.41 H new ATOM 0 HB3 ALA A 10 2.671 5.539 2.496 1.00 0.41 H new ATOM 142 N CYS A 11 0.614 3.258 1.240 1.00 0.16 N ATOM 143 CA CYS A 11 0.473 2.542 -0.006 1.00 0.19 C ATOM 144 C CYS A 11 -0.936 2.082 -0.015 1.00 0.16 C ATOM 145 O CYS A 11 -1.699 2.247 -0.964 1.00 0.21 O ATOM 146 CB CYS A 11 1.413 1.342 -0.082 1.00 0.27 C ATOM 147 SG CYS A 11 1.143 0.306 -1.557 1.00 0.58 S ATOM 0 H CYS A 11 0.895 2.687 2.037 1.00 0.16 H new ATOM 0 HA CYS A 11 0.723 3.176 -0.857 1.00 0.19 H new ATOM 0 HB2 CYS A 11 2.444 1.696 -0.079 1.00 0.27 H new ATOM 0 HB3 CYS A 11 1.284 0.731 0.811 1.00 0.27 H new ATOM 152 N ARG A 12 -1.250 1.540 1.137 1.00 0.16 N ATOM 153 CA ARG A 12 -2.547 1.086 1.484 1.00 0.20 C ATOM 154 C ARG A 12 -3.622 2.146 1.259 1.00 0.16 C ATOM 155 O ARG A 12 -4.778 1.815 1.005 1.00 0.16 O ATOM 156 CB ARG A 12 -2.496 0.683 2.933 1.00 0.26 C ATOM 157 CG ARG A 12 -2.098 -0.748 3.149 1.00 0.41 C ATOM 158 CD ARG A 12 -1.486 -0.906 4.512 1.00 0.64 C ATOM 159 NE ARG A 12 -1.421 -2.297 4.907 1.00 1.53 N ATOM 160 CZ ARG A 12 -1.426 -2.726 6.169 1.00 2.10 C ATOM 161 NH1 ARG A 12 -1.602 -1.868 7.168 1.00 2.03 N ATOM 162 NH2 ARG A 12 -1.282 -4.019 6.427 1.00 3.00 N ATOM 0 H ARG A 12 -0.567 1.404 1.882 1.00 0.16 H new ATOM 0 HA ARG A 12 -2.822 0.248 0.844 1.00 0.20 H new ATOM 0 HB2 ARG A 12 -1.791 1.329 3.456 1.00 0.26 H new ATOM 0 HB3 ARG A 12 -3.475 0.850 3.382 1.00 0.26 H new ATOM 0 HG2 ARG A 12 -2.970 -1.396 3.054 1.00 0.41 H new ATOM 0 HG3 ARG A 12 -1.387 -1.057 2.383 1.00 0.41 H new ATOM 0 HD2 ARG A 12 -0.483 -0.479 4.513 1.00 0.64 H new ATOM 0 HD3 ARG A 12 -2.071 -0.347 5.242 1.00 0.64 H new ATOM 0 HE ARG A 12 -1.368 -2.998 4.168 1.00 1.53 H new ATOM 0 HH11 ARG A 12 -1.734 -0.876 6.971 1.00 2.03 H new ATOM 0 HH12 ARG A 12 -1.605 -2.201 8.132 1.00 2.03 H new ATOM 0 HH21 ARG A 12 -1.168 -4.682 5.661 1.00 3.00 H new ATOM 0 HH22 ARG A 12 -1.285 -4.350 7.392 1.00 3.00 H new ATOM 176 N TYR A 13 -3.227 3.413 1.353 1.00 0.18 N ATOM 177 CA TYR A 13 -4.137 4.535 1.210 1.00 0.22 C ATOM 178 C TYR A 13 -5.012 4.421 -0.037 1.00 0.23 C ATOM 179 O TYR A 13 -6.220 4.637 0.032 1.00 0.31 O ATOM 180 CB TYR A 13 -3.344 5.833 1.179 1.00 0.29 C ATOM 181 CG TYR A 13 -4.202 7.056 1.205 1.00 0.46 C ATOM 182 CD1 TYR A 13 -4.884 7.400 2.348 1.00 0.69 C ATOM 183 CD2 TYR A 13 -4.323 7.860 0.094 1.00 0.56 C ATOM 184 CE1 TYR A 13 -5.672 8.522 2.393 1.00 0.89 C ATOM 185 CE2 TYR A 13 -5.111 8.993 0.121 1.00 0.75 C ATOM 186 CZ TYR A 13 -5.793 9.316 1.227 1.00 0.89 C ATOM 187 OH TYR A 13 -6.573 10.448 1.317 1.00 1.11 O ATOM 0 H TYR A 13 -2.261 3.687 1.532 1.00 0.18 H new ATOM 0 HA TYR A 13 -4.807 4.528 2.070 1.00 0.22 H new ATOM 0 HB2 TYR A 13 -2.666 5.856 2.032 1.00 0.29 H new ATOM 0 HB3 TYR A 13 -2.726 5.851 0.281 1.00 0.29 H new ATOM 0 HD1 TYR A 13 -4.798 6.776 3.225 1.00 0.69 H new ATOM 0 HD2 TYR A 13 -3.794 7.601 -0.811 1.00 0.56 H new ATOM 0 HE1 TYR A 13 -6.190 8.794 3.301 1.00 0.89 H new ATOM 0 HE2 TYR A 13 -5.178 9.622 -0.754 1.00 0.75 H new ATOM 0 HH TYR A 13 -6.578 10.911 0.453 1.00 1.11 H new ATOM 197 N ASN A 14 -4.417 4.080 -1.173 1.00 0.24 N ATOM 198 CA ASN A 14 -5.184 3.979 -2.411 1.00 0.34 C ATOM 199 C ASN A 14 -5.200 2.531 -2.853 1.00 0.32 C ATOM 200 O ASN A 14 -5.711 2.173 -3.914 1.00 0.46 O ATOM 201 CB ASN A 14 -4.590 4.876 -3.505 1.00 0.48 C ATOM 202 CG ASN A 14 -5.516 5.024 -4.701 1.00 1.36 C ATOM 203 OD1 ASN A 14 -6.740 4.964 -4.566 1.00 2.20 O ATOM 204 ND2 ASN A 14 -4.947 5.229 -5.877 1.00 2.15 N ATOM 0 H ASN A 14 -3.423 3.872 -1.265 1.00 0.24 H new ATOM 0 HA ASN A 14 -6.204 4.321 -2.234 1.00 0.34 H new ATOM 0 HB2 ASN A 14 -4.379 5.861 -3.088 1.00 0.48 H new ATOM 0 HB3 ASN A 14 -3.638 4.459 -3.835 1.00 0.48 H new ATOM 0 HD21 ASN A 14 -5.524 5.343 -6.710 1.00 2.15 H new ATOM 0 HD22 ASN A 14 -3.931 5.273 -5.951 1.00 2.15 H new ATOM 211 N ASN A 15 -4.639 1.703 -1.996 1.00 0.21 N ATOM 212 CA ASN A 15 -4.363 0.319 -2.316 1.00 0.29 C ATOM 213 C ASN A 15 -4.669 -0.577 -1.123 1.00 0.28 C ATOM 214 O ASN A 15 -3.775 -1.188 -0.537 1.00 0.47 O ATOM 215 CB ASN A 15 -2.899 0.209 -2.672 1.00 0.39 C ATOM 216 CG ASN A 15 -2.551 0.846 -4.006 1.00 1.32 C ATOM 217 OD1 ASN A 15 -2.690 0.227 -5.062 1.00 1.80 O ATOM 218 ND2 ASN A 15 -2.072 2.080 -3.964 1.00 1.75 N ATOM 0 H ASN A 15 -4.360 1.973 -1.053 1.00 0.21 H new ATOM 0 HA ASN A 15 -4.989 -0.001 -3.149 1.00 0.29 H new ATOM 0 HB2 ASN A 15 -2.306 0.680 -1.888 1.00 0.39 H new ATOM 0 HB3 ASN A 15 -2.617 -0.844 -2.696 1.00 0.39 H new ATOM 0 HD21 ASN A 15 -1.803 2.552 -4.827 1.00 1.75 H new ATOM 0 HD22 ASN A 15 -1.972 2.558 -3.069 1.00 1.75 H new