USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 63 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 4 ASN : amide:sc= -2.12 X(o=-2.1,f=-1.8) USER MOD Single : A 7 CYS SG : rot 180:sc= -2.73 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N ASN A 4 -3.670 -0.615 1.282 1.00 0.00 N ATOM 43 CA ASN A 4 -4.272 -1.936 1.194 1.00 0.00 C ATOM 44 C ASN A 4 -3.222 -2.993 1.540 1.00 0.00 C ATOM 45 O ASN A 4 -2.023 -2.733 1.457 1.00 0.00 O ATOM 46 CB ASN A 4 -4.778 -2.218 -0.222 1.00 0.00 C ATOM 47 CG ASN A 4 -6.272 -2.550 -0.214 1.00 0.00 C ATOM 48 OD1 ASN A 4 -7.086 -1.854 0.370 1.00 0.00 O ATOM 49 ND2 ASN A 4 -6.585 -3.650 -0.892 1.00 0.00 N ATOM 0 HA ASN A 4 -5.110 -1.972 1.890 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.598 -1.350 -0.856 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.219 -3.049 -0.653 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -7.556 -3.957 -0.946 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -5.854 -4.187 -1.358 1.00 0.00 H new ATOM 56 N PRO A 5 -3.723 -4.196 1.930 1.00 0.00 N ATOM 57 CA PRO A 5 -2.842 -5.294 2.289 1.00 0.00 C ATOM 58 C PRO A 5 -2.213 -5.922 1.043 1.00 0.00 C ATOM 59 O PRO A 5 -1.066 -6.362 1.077 1.00 0.00 O ATOM 60 CB PRO A 5 -3.718 -6.263 3.065 1.00 0.00 C ATOM 61 CG PRO A 5 -5.153 -5.902 2.715 1.00 0.00 C ATOM 62 CD PRO A 5 -5.138 -4.541 2.040 1.00 0.00 C ATOM 0 HA PRO A 5 -1.994 -4.973 2.894 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.497 -7.294 2.791 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.544 -6.174 4.137 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.585 -6.652 2.053 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.770 -5.876 3.613 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.613 -4.580 1.060 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.681 -3.801 2.628 1.00 0.00 H new ATOM 70 N ALA A 6 -2.995 -5.944 -0.027 1.00 0.00 N ATOM 71 CA ALA A 6 -2.529 -6.510 -1.282 1.00 0.00 C ATOM 72 C ALA A 6 -1.377 -5.660 -1.824 1.00 0.00 C ATOM 73 O ALA A 6 -0.639 -6.099 -2.705 1.00 0.00 O ATOM 74 CB ALA A 6 -3.697 -6.604 -2.265 1.00 0.00 C ATOM 0 H ALA A 6 -3.947 -5.579 -0.051 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.150 -7.520 -1.130 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.347 -7.028 -3.206 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.475 -7.242 -1.846 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.102 -5.608 -2.445 1.00 0.00 H new ATOM 80 N CYS A 7 -1.260 -4.461 -1.274 1.00 0.00 N ATOM 81 CA CYS A 7 -0.211 -3.546 -1.692 1.00 0.00 C ATOM 82 C CYS A 7 1.126 -4.079 -1.171 1.00 0.00 C ATOM 83 O CYS A 7 2.165 -3.874 -1.798 1.00 0.00 O ATOM 84 CB CYS A 7 -0.481 -2.118 -1.212 1.00 0.00 C ATOM 85 SG CYS A 7 -2.129 -1.459 -1.659 1.00 0.00 S ATOM 0 H CYS A 7 -1.874 -4.102 -0.543 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.182 -3.494 -2.780 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.375 -2.088 -0.128 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.283 -1.460 -1.626 1.00 0.00 H new ATOM 0 HG CYS A 7 -2.251 -0.248 -1.202 1.00 0.00 H new ATOM 90 N GLY A 8 1.056 -4.752 -0.033 1.00 0.00 N ATOM 91 CA GLY A 8 2.247 -5.315 0.579 1.00 0.00 C ATOM 92 C GLY A 8 3.373 -4.281 0.639 1.00 0.00 C ATOM 93 O GLY A 8 3.339 -3.369 1.462 1.00 0.00 O ATOM 0 H GLY A 8 0.192 -4.920 0.482 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.014 -5.663 1.585 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.577 -6.184 0.010 1.00 0.00 H new ATOM 97 N PRO A 9 4.372 -4.465 -0.266 1.00 0.00 N ATOM 98 CA PRO A 9 5.507 -3.558 -0.323 1.00 0.00 C ATOM 99 C PRO A 9 5.115 -2.230 -0.972 1.00 0.00 C ATOM 100 O PRO A 9 5.967 -1.373 -1.204 1.00 0.00 O ATOM 101 CB PRO A 9 6.572 -4.310 -1.104 1.00 0.00 C ATOM 102 CG PRO A 9 5.840 -5.413 -1.852 1.00 0.00 C ATOM 103 CD PRO A 9 4.447 -5.535 -1.256 1.00 0.00 C ATOM 0 HA PRO A 9 5.876 -3.283 0.665 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.090 -3.646 -1.796 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.326 -4.725 -0.436 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.781 -5.179 -2.915 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.378 -6.357 -1.762 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.678 -5.422 -2.020 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.298 -6.512 -0.796 1.00 0.00 H new ATOM 111 N LYS A 10 3.826 -2.099 -1.246 1.00 0.00 N ATOM 112 CA LYS A 10 3.310 -0.888 -1.863 1.00 0.00 C ATOM 113 C LYS A 10 2.421 -0.149 -0.863 1.00 0.00 C ATOM 114 O LYS A 10 1.974 0.965 -1.129 1.00 0.00 O ATOM 115 CB LYS A 10 2.610 -1.217 -3.183 1.00 0.00 C ATOM 116 CG LYS A 10 2.261 0.060 -3.951 1.00 0.00 C ATOM 117 CD LYS A 10 0.838 -0.007 -4.509 1.00 0.00 C ATOM 118 CE LYS A 10 0.828 -0.610 -5.915 1.00 0.00 C ATOM 119 NZ LYS A 10 1.082 0.437 -6.930 1.00 0.00 N ATOM 0 H LYS A 10 3.122 -2.812 -1.052 1.00 0.00 H new ATOM 0 HA LYS A 10 4.127 -0.214 -2.121 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.256 -1.848 -3.794 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.702 -1.787 -2.985 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.357 0.923 -3.292 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.969 0.203 -4.767 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.212 -0.607 -3.848 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.407 0.994 -4.536 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.588 -1.388 -5.989 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.134 -1.085 -6.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.072 0.011 -7.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.342 1.166 -6.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.011 0.871 -6.756 1.00 0.00 H new ATOM 133 N TYR A 11 2.190 -0.799 0.269 1.00 0.00 N ATOM 134 CA TYR A 11 1.361 -0.218 1.311 1.00 0.00 C ATOM 135 C TYR A 11 2.059 0.977 1.963 1.00 0.00 C ATOM 136 O TYR A 11 3.112 0.823 2.582 1.00 0.00 O ATOM 137 CB TYR A 11 1.169 -1.316 2.359 1.00 0.00 C ATOM 138 CG TYR A 11 0.263 -0.912 3.525 1.00 0.00 C ATOM 139 CD1 TYR A 11 -0.856 -0.139 3.292 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.566 -1.321 4.807 1.00 0.00 C ATOM 141 CE1 TYR A 11 -1.709 0.241 4.389 1.00 0.00 C ATOM 142 CE2 TYR A 11 -0.287 -0.941 5.904 1.00 0.00 C ATOM 143 CZ TYR A 11 -1.382 -0.178 5.641 1.00 0.00 C ATOM 144 OH TYR A 11 -2.186 0.181 6.676 1.00 0.00 O ATOM 0 H TYR A 11 2.563 -1.723 0.487 1.00 0.00 H new ATOM 0 HA TYR A 11 0.416 0.135 0.898 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.749 -2.197 1.874 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.144 -1.603 2.752 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.092 0.181 2.288 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.442 -1.926 4.988 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.588 0.845 4.221 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.062 -1.255 6.913 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.830 -0.190 7.510 1.00 0.00 H new ATOM 154 N SER A 12 1.445 2.140 1.804 1.00 0.00 N ATOM 155 CA SER A 12 1.995 3.360 2.370 1.00 0.00 C ATOM 156 C SER A 12 0.872 4.365 2.636 1.00 0.00 C ATOM 157 O SER A 12 0.799 5.407 1.985 1.00 0.00 O ATOM 158 CB SER A 12 3.047 3.973 1.443 1.00 0.00 C ATOM 159 OG SER A 12 4.273 4.228 2.122 1.00 0.00 O ATOM 0 H SER A 12 0.572 2.263 1.291 1.00 0.00 H new ATOM 0 HA SER A 12 2.482 3.110 3.312 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.230 3.299 0.606 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.664 4.904 1.025 1.00 0.00 H new ATOM 0 HG SER A 12 4.919 4.617 1.496 1.00 0.00 H new ATOM 165 N CYS A 13 0.025 4.018 3.593 1.00 0.00 N ATOM 166 CA CYS A 13 -1.090 4.877 3.954 1.00 0.00 C ATOM 167 C CYS A 13 -1.336 4.739 5.458 1.00 0.00 C ATOM 168 O CYS A 13 -1.487 5.738 6.159 1.00 0.00 O ATOM 169 CB CYS A 13 -2.343 4.549 3.139 1.00 0.00 C ATOM 170 SG CYS A 13 -3.915 5.102 3.893 1.00 0.00 S ATOM 0 H CYS A 13 0.088 3.153 4.130 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.845 5.913 3.721 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.248 5.006 2.154 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.389 3.471 2.987 1.00 0.00 H new ATOM 0 HG CYS A 13 -4.907 4.775 3.119 1.00 0.00 H new