USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 75 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 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 7 -17.794 0.568 -2.944 1.00 4.44 N ATOM 72 CA LEU A 7 -16.597 0.247 -3.704 1.00 5.11 C ATOM 73 C LEU A 7 -15.495 1.250 -3.361 1.00 71.12 C ATOM 74 O LEU A 7 -14.325 1.020 -3.663 1.00 70.31 O ATOM 75 CB LEU A 7 -16.917 0.172 -5.200 1.00 14.45 C ATOM 76 CG LEU A 7 -15.861 -0.504 -6.077 1.00 3.44 C ATOM 77 CD1 LEU A 7 -16.132 -2.005 -6.203 1.00 43.30 C ATOM 78 CD2 LEU A 7 -15.766 0.178 -7.443 1.00 3.21 C ATOM 0 HA LEU A 7 -16.225 -0.740 -3.430 1.00 5.11 H new ATOM 0 HB2 LEU A 7 -17.859 -0.361 -5.324 1.00 14.45 H new ATOM 0 HB3 LEU A 7 -17.073 1.185 -5.569 1.00 14.45 H new ATOM 0 HG LEU A 7 -14.891 -0.392 -5.593 1.00 3.44 H new ATOM 0 HD11 LEU A 7 -15.367 -2.461 -6.831 1.00 43.30 H new ATOM 0 HD12 LEU A 7 -16.110 -2.463 -5.214 1.00 43.30 H new ATOM 0 HD13 LEU A 7 -17.112 -2.161 -6.653 1.00 43.30 H new ATOM 0 HD21 LEU A 7 -15.008 -0.321 -8.047 1.00 3.21 H new ATOM 0 HD22 LEU A 7 -16.730 0.118 -7.948 1.00 3.21 H new ATOM 0 HD23 LEU A 7 -15.491 1.224 -7.309 1.00 3.21 H new ATOM 90 N LEU A 8 -15.908 2.342 -2.734 1.00 55.50 N ATOM 91 CA LEU A 8 -14.969 3.381 -2.345 1.00 61.33 C ATOM 92 C LEU A 8 -14.072 2.859 -1.222 1.00 10.42 C ATOM 93 O LEU A 8 -13.018 3.430 -0.948 1.00 55.00 O ATOM 94 CB LEU A 8 -15.715 4.669 -1.988 1.00 73.21 C ATOM 95 CG LEU A 8 -15.112 5.966 -2.532 1.00 32.11 C ATOM 96 CD1 LEU A 8 -13.635 6.086 -2.151 1.00 31.34 C ATOM 97 CD2 LEU A 8 -15.324 6.078 -4.043 1.00 3.30 C ATOM 0 H LEU A 8 -16.879 2.530 -2.486 1.00 55.50 H new ATOM 0 HA LEU A 8 -14.317 3.637 -3.180 1.00 61.33 H new ATOM 0 HB2 LEU A 8 -16.738 4.586 -2.354 1.00 73.21 H new ATOM 0 HB3 LEU A 8 -15.770 4.745 -0.902 1.00 73.21 H new ATOM 0 HG LEU A 8 -15.633 6.805 -2.070 1.00 32.11 H new ATOM 0 HD11 LEU A 8 -13.231 7.016 -2.550 1.00 31.34 H new ATOM 0 HD12 LEU A 8 -13.538 6.084 -1.065 1.00 31.34 H new ATOM 0 HD13 LEU A 8 -13.083 5.243 -2.566 1.00 31.34 H new ATOM 0 HD21 LEU A 8 -14.886 7.009 -4.404 1.00 3.30 H new ATOM 0 HD22 LEU A 8 -14.846 5.235 -4.541 1.00 3.30 H new ATOM 0 HD23 LEU A 8 -16.392 6.071 -4.262 1.00 3.30 H new ATOM 109 N GLY A 9 -14.523 1.778 -0.602 1.00 13.04 N ATOM 110 CA GLY A 9 -13.774 1.172 0.486 1.00 23.23 C ATOM 111 C GLY A 9 -12.963 -0.027 -0.009 1.00 60.04 C ATOM 112 O GLY A 9 -12.180 -0.605 0.744 1.00 42.12 O ATOM 0 H GLY A 9 -15.398 1.306 -0.832 1.00 13.04 H new ATOM 0 HA2 GLY A 9 -13.105 1.911 0.928 1.00 23.23 H new ATOM 0 HA3 GLY A 9 -14.460 0.853 1.271 1.00 23.23 H new ATOM 116 N PHE A 10 -13.177 -0.366 -1.272 1.00 73.43 N ATOM 117 CA PHE A 10 -12.476 -1.486 -1.875 1.00 2.31 C ATOM 118 C PHE A 10 -11.041 -1.102 -2.240 1.00 52.20 C ATOM 119 O PHE A 10 -10.102 -1.837 -1.939 1.00 70.14 O ATOM 120 CB PHE A 10 -13.234 -1.851 -3.154 1.00 0.10 C ATOM 121 CG PHE A 10 -13.399 -3.357 -3.370 1.00 51.22 C ATOM 122 CD1 PHE A 10 -14.452 -4.013 -2.813 1.00 51.42 C ATOM 123 CD2 PHE A 10 -12.493 -4.039 -4.120 1.00 0.42 C ATOM 124 CE1 PHE A 10 -14.604 -5.410 -3.014 1.00 52.20 C ATOM 125 CE2 PHE A 10 -12.645 -5.436 -4.321 1.00 11.34 C ATOM 126 CZ PHE A 10 -13.698 -6.092 -3.764 1.00 11.44 C ATOM 0 H PHE A 10 -13.826 0.116 -1.894 1.00 73.43 H new ATOM 0 HA PHE A 10 -12.434 -2.320 -1.174 1.00 2.31 H new ATOM 0 HB2 PHE A 10 -14.220 -1.388 -3.124 1.00 0.10 H new ATOM 0 HB3 PHE A 10 -12.708 -1.427 -4.010 1.00 0.10 H new ATOM 0 HD1 PHE A 10 -15.172 -3.471 -2.218 1.00 51.42 H new ATOM 0 HD2 PHE A 10 -11.657 -3.518 -4.563 1.00 0.42 H new ATOM 0 HE1 PHE A 10 -15.440 -5.931 -2.571 1.00 52.20 H new ATOM 0 HE2 PHE A 10 -11.925 -5.978 -4.916 1.00 11.34 H new ATOM 0 HZ PHE A 10 -13.815 -7.155 -3.917 1.00 11.44 H new ATOM 136 N LEU A 11 -10.915 0.050 -2.883 1.00 43.33 N ATOM 137 CA LEU A 11 -9.610 0.540 -3.292 1.00 51.24 C ATOM 138 C LEU A 11 -8.857 1.056 -2.065 1.00 30.02 C ATOM 139 O LEU A 11 -7.657 0.824 -1.925 1.00 23.24 O ATOM 140 CB LEU A 11 -9.753 1.579 -4.407 1.00 24.20 C ATOM 141 CG LEU A 11 -10.347 1.073 -5.723 1.00 62.51 C ATOM 142 CD1 LEU A 11 -9.886 -0.354 -6.020 1.00 22.43 C ATOM 143 CD2 LEU A 11 -11.873 1.193 -5.717 1.00 62.53 C ATOM 0 H LEU A 11 -11.696 0.658 -3.131 1.00 43.33 H new ATOM 0 HA LEU A 11 -9.015 -0.269 -3.716 1.00 51.24 H new ATOM 0 HB2 LEU A 11 -10.377 2.394 -4.039 1.00 24.20 H new ATOM 0 HB3 LEU A 11 -8.769 1.999 -4.613 1.00 24.20 H new ATOM 0 HG LEU A 11 -9.977 1.705 -6.530 1.00 62.51 H new ATOM 0 HD11 LEU A 11 -10.323 -0.689 -6.961 1.00 22.43 H new ATOM 0 HD12 LEU A 11 -8.799 -0.377 -6.096 1.00 22.43 H new ATOM 0 HD13 LEU A 11 -10.207 -1.015 -5.215 1.00 22.43 H new ATOM 0 HD21 LEU A 11 -12.270 0.827 -6.664 1.00 62.53 H new ATOM 0 HD22 LEU A 11 -12.281 0.600 -4.898 1.00 62.53 H new ATOM 0 HD23 LEU A 11 -12.155 2.237 -5.585 1.00 62.53 H new ATOM 155 N ALA A 12 -9.592 1.748 -1.206 1.00 10.11 N ATOM 156 CA ALA A 12 -9.008 2.298 0.005 1.00 33.02 C ATOM 157 C ALA A 12 -8.272 1.189 0.761 1.00 53.41 C ATOM 158 O ALA A 12 -7.290 1.453 1.455 1.00 24.03 O ATOM 159 CB ALA A 12 -10.104 2.950 0.850 1.00 40.30 C ATOM 0 H ALA A 12 -10.587 1.940 -1.325 1.00 10.11 H new ATOM 0 HA ALA A 12 -8.279 3.071 -0.238 1.00 33.02 H new ATOM 0 HB1 ALA A 12 -9.666 3.363 1.759 1.00 40.30 H new ATOM 0 HB2 ALA A 12 -10.576 3.750 0.279 1.00 40.30 H new ATOM 0 HB3 ALA A 12 -10.852 2.203 1.115 1.00 40.30 H new ATOM 165 N ALA A 13 -8.773 -0.026 0.600 1.00 64.25 N ATOM 166 CA ALA A 13 -8.175 -1.175 1.258 1.00 32.15 C ATOM 167 C ALA A 13 -6.714 -1.304 0.823 1.00 4.12 C ATOM 168 O ALA A 13 -5.837 -1.554 1.647 1.00 1.33 O ATOM 169 CB ALA A 13 -8.992 -2.429 0.938 1.00 14.13 C ATOM 0 H ALA A 13 -9.587 -0.240 0.023 1.00 64.25 H new ATOM 0 HA ALA A 13 -8.186 -1.046 2.340 1.00 32.15 H new ATOM 0 HB1 ALA A 13 -8.544 -3.291 1.432 1.00 14.13 H new ATOM 0 HB2 ALA A 13 -10.014 -2.298 1.294 1.00 14.13 H new ATOM 0 HB3 ALA A 13 -9.001 -2.592 -0.140 1.00 14.13 H new ATOM 175 N GLY A 14 -6.498 -1.127 -0.472 1.00 64.44 N ATOM 176 CA GLY A 14 -5.159 -1.220 -1.028 1.00 32.04 C ATOM 177 C GLY A 14 -4.216 -0.219 -0.357 1.00 33.41 C ATOM 178 O GLY A 14 -3.025 -0.485 -0.207 1.00 24.24 O ATOM 0 H GLY A 14 -7.229 -0.919 -1.153 1.00 64.44 H new ATOM 0 HA2 GLY A 14 -4.776 -2.232 -0.895 1.00 32.04 H new ATOM 0 HA3 GLY A 14 -5.193 -1.030 -2.101 1.00 32.04 H new ATOM 182 N SER A 15 -4.786 0.914 0.029 1.00 21.11 N ATOM 183 CA SER A 15 -4.012 1.957 0.680 1.00 10.52 C ATOM 184 C SER A 15 -3.585 1.498 2.075 1.00 35.33 C ATOM 185 O SER A 15 -2.640 2.038 2.649 1.00 35.02 O ATOM 186 CB SER A 15 -4.808 3.259 0.771 1.00 65.13 C ATOM 187 OG SER A 15 -4.972 3.875 -0.504 1.00 13.11 O ATOM 0 H SER A 15 -5.774 1.132 -0.097 1.00 21.11 H new ATOM 0 HA SER A 15 -3.123 2.148 0.079 1.00 10.52 H new ATOM 0 HB2 SER A 15 -5.787 3.056 1.204 1.00 65.13 H new ATOM 0 HB3 SER A 15 -4.299 3.949 1.444 1.00 65.13 H new ATOM 0 HG SER A 15 -5.487 4.703 -0.404 1.00 13.11 H new ATOM 193 N LYS A 16 -4.302 0.506 2.582 1.00 10.05 N ATOM 194 CA LYS A 16 -4.009 -0.033 3.900 1.00 61.11 C ATOM 195 C LYS A 16 -2.639 -0.712 3.876 1.00 2.32 C ATOM 196 O LYS A 16 -2.027 -0.921 4.922 1.00 35.14 O ATOM 197 CB LYS A 16 -5.141 -0.949 4.369 1.00 65.41 C ATOM 198 CG LYS A 16 -6.491 -0.229 4.306 1.00 43.41 C ATOM 199 CD LYS A 16 -6.722 0.611 5.564 1.00 44.11 C ATOM 200 CE LYS A 16 -7.487 -0.185 6.622 1.00 21.51 C ATOM 201 NZ LYS A 16 -7.534 0.561 7.899 1.00 64.13 N ATOM 0 H LYS A 16 -5.086 0.061 2.104 1.00 10.05 H new ATOM 0 HA LYS A 16 -3.955 0.770 4.635 1.00 61.11 H new ATOM 0 HB2 LYS A 16 -5.172 -1.843 3.746 1.00 65.41 H new ATOM 0 HB3 LYS A 16 -4.948 -1.278 5.390 1.00 65.41 H new ATOM 0 HG2 LYS A 16 -6.525 0.412 3.425 1.00 43.41 H new ATOM 0 HG3 LYS A 16 -7.293 -0.960 4.200 1.00 43.41 H new ATOM 0 HD2 LYS A 16 -5.764 0.935 5.970 1.00 44.11 H new ATOM 0 HD3 LYS A 16 -7.280 1.511 5.307 1.00 44.11 H new ATOM 0 HE2 LYS A 16 -8.500 -0.385 6.273 1.00 21.51 H new ATOM 0 HE3 LYS A 16 -7.007 -1.151 6.776 1.00 21.51 H new ATOM 0 HZ1 LYS A 16 -8.057 0.006 8.606 1.00 64.13 H new ATOM 0 HZ2 LYS A 16 -6.566 0.730 8.238 1.00 64.13 H new ATOM 0 HZ3 LYS A 16 -8.013 1.472 7.751 1.00 64.13 H new