USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=3 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 ASN :FLIP amide:sc= 0 F(o=-0.76,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= -0.0504 USER MOD ----------------------------------------------------------------- ATOM 69 N LYS A 5 2.921 0.054 -0.077 1.00 30.24 N ATOM 70 CA LYS A 5 3.263 -0.985 -1.040 1.00 33.24 C ATOM 71 C LYS A 5 2.700 -0.656 -2.419 1.00 23.03 C ATOM 72 O LYS A 5 1.696 0.045 -2.539 1.00 12.41 O ATOM 73 CB LYS A 5 2.729 -2.341 -0.570 1.00 2.10 C ATOM 74 CG LYS A 5 3.638 -3.041 0.425 1.00 31.32 C ATOM 75 CD LYS A 5 4.897 -3.567 -0.244 1.00 50.11 C ATOM 76 CE LYS A 5 4.676 -4.950 -0.839 1.00 11.24 C ATOM 77 NZ LYS A 5 5.892 -5.454 -1.534 1.00 62.13 N ATOM 0 HA LYS A 5 4.349 -1.034 -1.113 1.00 33.24 H new ATOM 0 HB2 LYS A 5 1.749 -2.198 -0.116 1.00 2.10 H new ATOM 0 HB3 LYS A 5 2.588 -2.987 -1.437 1.00 2.10 H new ATOM 0 HG2 LYS A 5 3.910 -2.348 1.221 1.00 31.32 H new ATOM 0 HG3 LYS A 5 3.101 -3.867 0.892 1.00 31.32 H new ATOM 0 HD2 LYS A 5 5.208 -2.878 -1.029 1.00 50.11 H new ATOM 0 HD3 LYS A 5 5.707 -3.608 0.484 1.00 50.11 H new ATOM 0 HE2 LYS A 5 4.395 -5.645 -0.048 1.00 11.24 H new ATOM 0 HE3 LYS A 5 3.844 -4.914 -1.542 1.00 11.24 H new ATOM 0 HZ1 LYS A 5 5.702 -6.398 -1.926 1.00 62.13 H new ATOM 0 HZ2 LYS A 5 6.146 -4.804 -2.305 1.00 62.13 H new ATOM 0 HZ3 LYS A 5 6.680 -5.512 -0.857 1.00 62.13 H new ATOM 91 N VAL A 6 3.354 -1.167 -3.458 1.00 1.25 N ATOM 92 CA VAL A 6 2.918 -0.928 -4.828 1.00 24.24 C ATOM 93 C VAL A 6 2.086 -2.093 -5.350 1.00 72.42 C ATOM 94 O VAL A 6 2.451 -3.257 -5.178 1.00 33.01 O ATOM 95 CB VAL A 6 4.117 -0.706 -5.769 1.00 30.25 C ATOM 96 CG1 VAL A 6 5.026 -1.926 -5.772 1.00 61.13 C ATOM 97 CG2 VAL A 6 3.638 -0.384 -7.175 1.00 44.32 C ATOM 0 H VAL A 6 4.188 -1.749 -3.376 1.00 1.25 H new ATOM 0 HA VAL A 6 2.307 -0.026 -4.812 1.00 24.24 H new ATOM 0 HB VAL A 6 4.692 0.145 -5.403 1.00 30.25 H new ATOM 0 HG11 VAL A 6 5.868 -1.751 -6.442 1.00 61.13 H new ATOM 0 HG12 VAL A 6 5.397 -2.106 -4.763 1.00 61.13 H new ATOM 0 HG13 VAL A 6 4.466 -2.796 -6.113 1.00 61.13 H new ATOM 0 HG21 VAL A 6 4.498 -0.230 -7.826 1.00 44.32 H new ATOM 0 HG22 VAL A 6 3.039 -1.212 -7.554 1.00 44.32 H new ATOM 0 HG23 VAL A 6 3.032 0.522 -7.154 1.00 44.32 H new ATOM 107 N TYR A 7 0.965 -1.774 -5.989 1.00 24.42 N ATOM 108 CA TYR A 7 0.079 -2.795 -6.535 1.00 44.11 C ATOM 109 C TYR A 7 0.299 -2.961 -8.035 1.00 63.30 C ATOM 110 O TYR A 7 0.849 -2.089 -8.709 1.00 23.42 O ATOM 111 CB TYR A 7 -1.381 -2.432 -6.260 1.00 20.23 C ATOM 112 CG TYR A 7 -1.899 -2.963 -4.941 1.00 62.42 C ATOM 113 CD1 TYR A 7 -1.332 -2.561 -3.738 1.00 51.31 C ATOM 114 CD2 TYR A 7 -2.953 -3.867 -4.899 1.00 63.23 C ATOM 115 CE1 TYR A 7 -1.800 -3.043 -2.531 1.00 75.32 C ATOM 116 CE2 TYR A 7 -3.429 -4.354 -3.697 1.00 43.51 C ATOM 117 CZ TYR A 7 -2.850 -3.938 -2.517 1.00 22.21 C ATOM 118 OH TYR A 7 -3.320 -4.422 -1.317 1.00 73.33 O ATOM 0 H TYR A 7 0.649 -0.816 -6.141 1.00 24.42 H new ATOM 0 HA TYR A 7 0.310 -3.741 -6.045 1.00 44.11 H new ATOM 0 HB2 TYR A 7 -1.485 -1.347 -6.272 1.00 20.23 H new ATOM 0 HB3 TYR A 7 -2.002 -2.820 -7.067 1.00 20.23 H new ATOM 0 HD1 TYR A 7 -0.511 -1.859 -3.747 1.00 51.31 H new ATOM 0 HD2 TYR A 7 -3.408 -4.195 -5.822 1.00 63.23 H new ATOM 0 HE1 TYR A 7 -1.347 -2.722 -1.605 1.00 75.32 H new ATOM 0 HE2 TYR A 7 -4.249 -5.056 -3.682 1.00 43.51 H new ATOM 0 HH TYR A 7 -4.062 -5.041 -1.482 1.00 73.33 H new ATOM 128 N PRO A 8 -0.140 -4.109 -8.573 1.00 4.32 N ATOM 129 CA PRO A 8 -0.003 -4.418 -9.999 1.00 73.11 C ATOM 130 C PRO A 8 -0.907 -3.550 -10.870 1.00 22.32 C ATOM 131 O PRO A 8 -0.676 -3.406 -12.069 1.00 11.10 O ATOM 132 CB PRO A 8 -0.427 -5.886 -10.086 1.00 71.15 C ATOM 133 CG PRO A 8 -1.327 -6.090 -8.916 1.00 71.55 C ATOM 134 CD PRO A 8 -0.803 -5.193 -7.830 1.00 71.11 C ATOM 0 HA PRO A 8 1.007 -4.230 -10.362 1.00 73.11 H new ATOM 0 HB2 PRO A 8 -0.943 -6.094 -11.023 1.00 71.15 H new ATOM 0 HB3 PRO A 8 0.436 -6.551 -10.042 1.00 71.15 H new ATOM 0 HG2 PRO A 8 -2.357 -5.838 -9.167 1.00 71.55 H new ATOM 0 HG3 PRO A 8 -1.323 -7.132 -8.597 1.00 71.55 H new ATOM 0 HD2 PRO A 8 -1.607 -4.814 -7.199 1.00 71.11 H new ATOM 0 HD3 PRO A 8 -0.105 -5.718 -7.177 1.00 71.11 H new ATOM 142 N ASN A 9 -1.936 -2.975 -10.256 1.00 15.23 N ATOM 143 CA ASN A 9 -2.875 -2.122 -10.975 1.00 30.10 C ATOM 144 C ASN A 9 -2.200 -0.828 -11.423 1.00 61.40 C ATOM 145 O ASN A 9 -2.681 -0.147 -12.327 1.00 41.45 O ATOM 146 CB ASN A 9 -4.084 -1.801 -10.094 1.00 3.35 C ATOM 147 CG ASN A 9 -5.104 -2.923 -10.081 1.00 41.22 C ATOM 148 OD1 ASN A 9 -4.652 -4.130 -9.760 1.00 55.04 O flip ATOM 149 ND2 ASN A 9 -6.283 -2.707 -10.357 1.00 3.43 N flip ATOM 0 H ASN A 9 -2.141 -3.084 -9.263 1.00 15.23 H new ATOM 0 HA ASN A 9 -3.213 -2.661 -11.860 1.00 30.10 H new ATOM 0 HB2 ASN A 9 -3.747 -1.608 -9.075 1.00 3.35 H new ATOM 0 HB3 ASN A 9 -4.558 -0.887 -10.451 1.00 3.35 H new ATOM 0 HD21 ASN A 9 -6.586 -1.763 -10.598 1.00 3.43 H new ATOM 0 HD22 ASN A 9 -6.958 -3.472 -10.345 1.00 3.43 H new ATOM 156 N GLY A 10 -1.083 -0.498 -10.783 1.00 43.44 N ATOM 157 CA GLY A 10 -0.360 0.712 -11.130 1.00 60.34 C ATOM 158 C GLY A 10 -0.526 1.804 -10.092 1.00 52.21 C ATOM 159 O GLY A 10 -0.072 2.931 -10.288 1.00 41.32 O ATOM 0 H GLY A 10 -0.666 -1.046 -10.031 1.00 43.44 H new ATOM 0 HA2 GLY A 10 0.699 0.479 -11.242 1.00 60.34 H new ATOM 0 HA3 GLY A 10 -0.710 1.077 -12.096 1.00 60.34 H new ATOM 163 N SER A 11 -1.183 1.472 -8.985 1.00 64.43 N ATOM 164 CA SER A 11 -1.414 2.434 -7.914 1.00 63.24 C ATOM 165 C SER A 11 -0.680 2.019 -6.643 1.00 22.23 C ATOM 166 O SER A 11 -0.204 0.889 -6.529 1.00 43.13 O ATOM 167 CB SER A 11 -2.911 2.566 -7.633 1.00 41.25 C ATOM 168 OG SER A 11 -3.171 3.646 -6.753 1.00 22.32 O ATOM 0 H SER A 11 -1.565 0.543 -8.807 1.00 64.43 H new ATOM 0 HA SER A 11 -1.026 3.400 -8.237 1.00 63.24 H new ATOM 0 HB2 SER A 11 -3.448 2.718 -8.569 1.00 41.25 H new ATOM 0 HB3 SER A 11 -3.286 1.640 -7.198 1.00 41.25 H new ATOM 0 HG SER A 11 -4.135 3.711 -6.590 1.00 22.32 H new ATOM 174 N ILE A 12 -0.595 2.940 -5.689 1.00 65.31 N ATOM 175 CA ILE A 12 0.079 2.669 -4.425 1.00 12.14 C ATOM 176 C ILE A 12 -0.906 2.696 -3.261 1.00 63.42 C ATOM 177 O ILE A 12 -1.853 3.481 -3.254 1.00 14.42 O ATOM 178 CB ILE A 12 1.202 3.689 -4.156 1.00 53.03 C ATOM 179 CG1 ILE A 12 2.208 3.688 -5.308 1.00 74.34 C ATOM 180 CG2 ILE A 12 1.896 3.376 -2.840 1.00 23.25 C ATOM 181 CD1 ILE A 12 3.139 4.879 -5.299 1.00 11.25 C ATOM 0 H ILE A 12 -0.984 3.880 -5.767 1.00 65.31 H new ATOM 0 HA ILE A 12 0.515 1.673 -4.506 1.00 12.14 H new ATOM 0 HB ILE A 12 0.761 4.683 -4.085 1.00 53.03 H new ATOM 0 HG12 ILE A 12 2.800 2.774 -5.261 1.00 74.34 H new ATOM 0 HG13 ILE A 12 1.665 3.669 -6.253 1.00 74.34 H new ATOM 0 HG21 ILE A 12 2.687 4.105 -2.663 1.00 23.25 H new ATOM 0 HG22 ILE A 12 1.172 3.422 -2.027 1.00 23.25 H new ATOM 0 HG23 ILE A 12 2.328 2.376 -2.885 1.00 23.25 H new ATOM 0 HD11 ILE A 12 3.824 4.812 -6.144 1.00 11.25 H new ATOM 0 HD12 ILE A 12 2.556 5.797 -5.377 1.00 11.25 H new ATOM 0 HD13 ILE A 12 3.709 4.889 -4.370 1.00 11.25 H new