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+ 160:sc= -0.0344 (180deg=-0.303) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.0692 X(o=-0.069,f=-0.069) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 69 N LYS A 5 2.276 -0.818 0.177 1.00 43.23 N ATOM 70 CA LYS A 5 2.068 -1.874 -0.806 1.00 73.33 C ATOM 71 C LYS A 5 1.830 -1.287 -2.194 1.00 64.15 C ATOM 72 O LYS A 5 0.846 -0.582 -2.421 1.00 5.12 O ATOM 73 CB LYS A 5 0.880 -2.750 -0.402 1.00 23.45 C ATOM 74 CG LYS A 5 1.245 -3.855 0.575 1.00 54.30 C ATOM 75 CD LYS A 5 0.253 -5.006 0.511 1.00 44.31 C ATOM 76 CE LYS A 5 0.349 -5.894 1.741 1.00 3.20 C ATOM 77 NZ LYS A 5 -0.131 -5.197 2.967 1.00 5.11 N ATOM 0 HA LYS A 5 2.969 -2.487 -0.839 1.00 73.33 H new ATOM 0 HB2 LYS A 5 0.110 -2.121 0.045 1.00 23.45 H new ATOM 0 HB3 LYS A 5 0.447 -3.196 -1.297 1.00 23.45 H new ATOM 0 HG2 LYS A 5 2.246 -4.223 0.352 1.00 54.30 H new ATOM 0 HG3 LYS A 5 1.272 -3.452 1.588 1.00 54.30 H new ATOM 0 HD2 LYS A 5 -0.759 -4.611 0.425 1.00 44.31 H new ATOM 0 HD3 LYS A 5 0.441 -5.600 -0.383 1.00 44.31 H new ATOM 0 HE2 LYS A 5 -0.239 -6.798 1.583 1.00 3.20 H new ATOM 0 HE3 LYS A 5 1.383 -6.208 1.883 1.00 3.20 H new ATOM 0 HZ1 LYS A 5 -0.372 -5.900 3.694 1.00 5.11 H new ATOM 0 HZ2 LYS A 5 0.617 -4.570 3.325 1.00 5.11 H new ATOM 0 HZ3 LYS A 5 -0.974 -4.633 2.738 1.00 5.11 H new ATOM 91 N VAL A 6 2.736 -1.584 -3.121 1.00 74.22 N ATOM 92 CA VAL A 6 2.623 -1.087 -4.487 1.00 21.42 C ATOM 93 C VAL A 6 1.897 -2.090 -5.378 1.00 31.35 C ATOM 94 O VAL A 6 2.204 -3.282 -5.368 1.00 42.13 O ATOM 95 CB VAL A 6 4.007 -0.790 -5.093 1.00 0.04 C ATOM 96 CG1 VAL A 6 3.864 -0.156 -6.467 1.00 55.22 C ATOM 97 CG2 VAL A 6 4.812 0.108 -4.163 1.00 64.45 C ATOM 0 H VAL A 6 3.556 -2.166 -2.950 1.00 74.22 H new ATOM 0 HA VAL A 6 2.048 -0.162 -4.440 1.00 21.42 H new ATOM 0 HB VAL A 6 4.544 -1.731 -5.209 1.00 0.04 H new ATOM 0 HG11 VAL A 6 4.853 0.046 -6.879 1.00 55.22 H new ATOM 0 HG12 VAL A 6 3.328 -0.837 -7.128 1.00 55.22 H new ATOM 0 HG13 VAL A 6 3.309 0.778 -6.381 1.00 55.22 H new ATOM 0 HG21 VAL A 6 5.788 0.309 -4.606 1.00 64.45 H new ATOM 0 HG22 VAL A 6 4.280 1.048 -4.015 1.00 64.45 H new ATOM 0 HG23 VAL A 6 4.945 -0.389 -3.202 1.00 64.45 H new ATOM 107 N TYR A 7 0.930 -1.599 -6.145 1.00 42.24 N ATOM 108 CA TYR A 7 0.158 -2.451 -7.041 1.00 40.14 C ATOM 109 C TYR A 7 0.673 -2.345 -8.474 1.00 10.34 C ATOM 110 O TYR A 7 1.359 -1.391 -8.845 1.00 74.34 O ATOM 111 CB TYR A 7 -1.322 -2.071 -6.990 1.00 52.11 C ATOM 112 CG TYR A 7 -2.103 -2.817 -5.931 1.00 60.02 C ATOM 113 CD1 TYR A 7 -1.859 -2.602 -4.580 1.00 73.52 C ATOM 114 CD2 TYR A 7 -3.084 -3.736 -6.282 1.00 61.01 C ATOM 115 CE1 TYR A 7 -2.570 -3.282 -3.610 1.00 30.14 C ATOM 116 CE2 TYR A 7 -3.800 -4.420 -5.319 1.00 54.31 C ATOM 117 CZ TYR A 7 -3.539 -4.189 -3.984 1.00 75.04 C ATOM 118 OH TYR A 7 -4.249 -4.868 -3.020 1.00 51.25 O ATOM 0 H TYR A 7 0.662 -0.615 -6.164 1.00 42.24 H new ATOM 0 HA TYR A 7 0.273 -3.483 -6.709 1.00 40.14 H new ATOM 0 HB2 TYR A 7 -1.407 -1.000 -6.805 1.00 52.11 H new ATOM 0 HB3 TYR A 7 -1.772 -2.263 -7.964 1.00 52.11 H new ATOM 0 HD1 TYR A 7 -1.101 -1.892 -4.283 1.00 73.52 H new ATOM 0 HD2 TYR A 7 -3.290 -3.919 -7.326 1.00 61.01 H new ATOM 0 HE1 TYR A 7 -2.368 -3.104 -2.564 1.00 30.14 H new ATOM 0 HE2 TYR A 7 -4.559 -5.131 -5.609 1.00 54.31 H new ATOM 0 HH TYR A 7 -4.894 -5.468 -3.450 1.00 51.25 H new ATOM 128 N PRO A 8 0.335 -3.347 -9.298 1.00 52.32 N ATOM 129 CA PRO A 8 0.751 -3.390 -10.704 1.00 52.31 C ATOM 130 C PRO A 8 0.052 -2.328 -11.547 1.00 70.54 C ATOM 131 O PRO A 8 0.521 -1.973 -12.628 1.00 24.41 O ATOM 132 CB PRO A 8 0.333 -4.791 -11.154 1.00 61.13 C ATOM 133 CG PRO A 8 -0.786 -5.164 -10.244 1.00 73.52 C ATOM 134 CD PRO A 8 -0.480 -4.515 -8.924 1.00 3.32 C ATOM 0 HA PRO A 8 1.816 -3.190 -10.821 1.00 52.31 H new ATOM 0 HB2 PRO A 8 0.013 -4.793 -12.196 1.00 61.13 H new ATOM 0 HB3 PRO A 8 1.160 -5.496 -11.073 1.00 61.13 H new ATOM 0 HG2 PRO A 8 -1.741 -4.817 -10.637 1.00 73.52 H new ATOM 0 HG3 PRO A 8 -0.859 -6.246 -10.139 1.00 73.52 H new ATOM 0 HD2 PRO A 8 -1.390 -4.219 -8.401 1.00 3.32 H new ATOM 0 HD3 PRO A 8 0.064 -5.189 -8.262 1.00 3.32 H new ATOM 142 N ASN A 9 -1.072 -1.826 -11.046 1.00 43.51 N ATOM 143 CA ASN A 9 -1.835 -0.805 -11.755 1.00 2.25 C ATOM 144 C ASN A 9 -1.067 0.513 -11.801 1.00 1.20 C ATOM 145 O ASN A 9 -1.348 1.378 -12.631 1.00 42.30 O ATOM 146 CB ASN A 9 -3.192 -0.593 -11.081 1.00 63.31 C ATOM 147 CG ASN A 9 -3.882 -1.902 -10.749 1.00 24.54 C ATOM 148 OD1 ASN A 9 -4.043 -2.769 -11.609 1.00 10.43 O ATOM 149 ND2 ASN A 9 -4.294 -2.052 -9.494 1.00 0.10 N ATOM 0 H ASN A 9 -1.474 -2.109 -10.153 1.00 43.51 H new ATOM 0 HA ASN A 9 -1.994 -1.149 -12.777 1.00 2.25 H new ATOM 0 HB2 ASN A 9 -3.055 -0.016 -10.167 1.00 63.31 H new ATOM 0 HB3 ASN A 9 -3.833 -0.004 -11.737 1.00 63.31 H new ATOM 0 HD21 ASN A 9 -4.764 -2.912 -9.211 1.00 0.10 H new ATOM 0 HD22 ASN A 9 -4.140 -1.307 -8.814 1.00 0.10 H new ATOM 156 N GLY A 10 -0.097 0.659 -10.904 1.00 42.33 N ATOM 157 CA GLY A 10 0.697 1.873 -10.861 1.00 15.51 C ATOM 158 C GLY A 10 0.339 2.758 -9.682 1.00 64.03 C ATOM 159 O GLY A 10 0.839 3.876 -9.563 1.00 25.24 O ATOM 0 H GLY A 10 0.153 -0.042 -10.206 1.00 42.33 H new ATOM 0 HA2 GLY A 10 1.754 1.611 -10.807 1.00 15.51 H new ATOM 0 HA3 GLY A 10 0.554 2.430 -11.787 1.00 15.51 H new ATOM 163 N SER A 11 -0.530 2.256 -8.810 1.00 42.42 N ATOM 164 CA SER A 11 -0.958 3.010 -7.638 1.00 21.10 C ATOM 165 C SER A 11 -0.470 2.343 -6.355 1.00 73.33 C ATOM 166 O SER A 11 -0.058 1.183 -6.365 1.00 14.05 O ATOM 167 CB SER A 11 -2.483 3.133 -7.615 1.00 12.43 C ATOM 168 OG SER A 11 -2.889 4.287 -6.898 1.00 73.05 O ATOM 0 H SER A 11 -0.951 1.331 -8.893 1.00 42.42 H new ATOM 0 HA SER A 11 -0.521 4.007 -7.697 1.00 21.10 H new ATOM 0 HB2 SER A 11 -2.863 3.182 -8.635 1.00 12.43 H new ATOM 0 HB3 SER A 11 -2.916 2.244 -7.156 1.00 12.43 H new ATOM 0 HG SER A 11 -3.867 4.345 -6.899 1.00 73.05 H new ATOM 174 N ILE A 12 -0.521 3.085 -5.254 1.00 53.24 N ATOM 175 CA ILE A 12 -0.086 2.566 -3.964 1.00 12.34 C ATOM 176 C ILE A 12 -1.241 2.531 -2.968 1.00 21.42 C ATOM 177 O ILE A 12 -2.100 3.412 -2.967 1.00 61.25 O ATOM 178 CB ILE A 12 1.060 3.410 -3.374 1.00 52.44 C ATOM 179 CG1 ILE A 12 2.248 3.438 -4.336 1.00 43.54 C ATOM 180 CG2 ILE A 12 1.480 2.861 -2.020 1.00 75.13 C ATOM 181 CD1 ILE A 12 3.223 4.563 -4.061 1.00 53.15 C ATOM 0 H ILE A 12 -0.859 4.047 -5.230 1.00 53.24 H new ATOM 0 HA ILE A 12 0.273 1.552 -4.137 1.00 12.34 H new ATOM 0 HB ILE A 12 0.705 4.431 -3.235 1.00 52.44 H new ATOM 0 HG12 ILE A 12 2.777 2.487 -4.275 1.00 43.54 H new ATOM 0 HG13 ILE A 12 1.877 3.531 -5.356 1.00 43.54 H new ATOM 0 HG21 ILE A 12 2.290 3.468 -1.617 1.00 75.13 H new ATOM 0 HG22 ILE A 12 0.631 2.889 -1.337 1.00 75.13 H new ATOM 0 HG23 ILE A 12 1.820 1.832 -2.134 1.00 75.13 H new ATOM 0 HD11 ILE A 12 4.040 4.521 -4.782 1.00 53.15 H new ATOM 0 HD12 ILE A 12 2.709 5.520 -4.151 1.00 53.15 H new ATOM 0 HD13 ILE A 12 3.623 4.459 -3.052 1.00 53.15 H new