USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 95 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 SER OG : rot -46:sc= 0.778 USER MOD Single : A 8 LYS NZ :NH3+ -141:sc= -0.175 (180deg=-1.75!) USER MOD Single : A 9 LYS NZ :NH3+ -145:sc= -0.766 (180deg=-1.59!) USER MOD Single : A 11 HIS : no HD1:sc= -0.124 X(o=-0.12,f=0) USER MOD Single : A 14 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N ALA A 3 1.865 -2.945 -6.371 1.00 35.32 N ATOM 36 CA ALA A 3 2.657 -3.034 -7.592 1.00 62.01 C ATOM 37 C ALA A 3 2.323 -1.893 -8.547 1.00 50.21 C ATOM 38 O ALA A 3 1.164 -1.498 -8.676 1.00 22.33 O ATOM 39 CB ALA A 3 2.430 -4.377 -8.270 1.00 12.31 C ATOM 0 HA ALA A 3 3.709 -2.949 -7.321 1.00 62.01 H new ATOM 0 HB1 ALA A 3 3.027 -4.431 -9.180 1.00 12.31 H new ATOM 0 HB2 ALA A 3 2.725 -5.180 -7.595 1.00 12.31 H new ATOM 0 HB3 ALA A 3 1.375 -4.484 -8.521 1.00 12.31 H new ATOM 45 N SER A 4 3.346 -1.366 -9.212 1.00 12.13 N ATOM 46 CA SER A 4 3.163 -0.266 -10.152 1.00 14.13 C ATOM 47 C SER A 4 2.416 0.890 -9.495 1.00 5.10 C ATOM 48 O SER A 4 1.668 1.614 -10.151 1.00 65.25 O ATOM 49 CB SER A 4 2.398 -0.746 -11.387 1.00 53.50 C ATOM 50 OG SER A 4 2.317 0.275 -12.365 1.00 24.24 O ATOM 0 H SER A 4 4.311 -1.683 -9.117 1.00 12.13 H new ATOM 0 HA SER A 4 4.148 0.087 -10.458 1.00 14.13 H new ATOM 0 HB2 SER A 4 2.894 -1.620 -11.809 1.00 53.50 H new ATOM 0 HB3 SER A 4 1.394 -1.058 -11.098 1.00 53.50 H new ATOM 0 HG SER A 4 2.057 1.118 -11.937 1.00 24.24 H new ATOM 56 N GLY A 5 2.625 1.058 -8.192 1.00 74.25 N ATOM 57 CA GLY A 5 1.965 2.128 -7.467 1.00 54.24 C ATOM 58 C GLY A 5 0.454 2.018 -7.519 1.00 20.44 C ATOM 59 O GLY A 5 -0.256 2.995 -7.280 1.00 51.23 O ATOM 0 H GLY A 5 3.239 0.472 -7.626 1.00 74.25 H new ATOM 0 HA2 GLY A 5 2.292 2.113 -6.427 1.00 54.24 H new ATOM 0 HA3 GLY A 5 2.271 3.088 -7.884 1.00 54.24 H new ATOM 63 N CYS A 6 -0.040 0.824 -7.832 1.00 51.44 N ATOM 64 CA CYS A 6 -1.476 0.590 -7.917 1.00 22.12 C ATOM 65 C CYS A 6 -2.168 0.976 -6.613 1.00 32.42 C ATOM 66 O CYS A 6 -1.515 1.352 -5.639 1.00 41.43 O ATOM 67 CB CYS A 6 -1.756 -0.879 -8.240 1.00 62.14 C ATOM 68 SG CYS A 6 -1.803 -1.253 -10.022 1.00 73.32 S ATOM 0 H CYS A 6 0.533 0.004 -8.031 1.00 51.44 H new ATOM 0 HA CYS A 6 -1.874 1.214 -8.718 1.00 22.12 H new ATOM 0 HB2 CYS A 6 -0.990 -1.496 -7.770 1.00 62.14 H new ATOM 0 HB3 CYS A 6 -2.710 -1.162 -7.795 1.00 62.14 H new ATOM 73 N ARG A 7 -3.494 0.878 -6.601 1.00 23.04 N ATOM 74 CA ARG A 7 -4.275 1.218 -5.418 1.00 41.31 C ATOM 75 C ARG A 7 -4.595 -0.030 -4.601 1.00 21.14 C ATOM 76 O ARG A 7 -4.736 -1.124 -5.148 1.00 45.42 O ATOM 77 CB ARG A 7 -5.571 1.923 -5.821 1.00 43.14 C ATOM 78 CG ARG A 7 -5.361 3.337 -6.338 1.00 71.51 C ATOM 79 CD ARG A 7 -5.021 4.298 -5.209 1.00 54.43 C ATOM 80 NE ARG A 7 -6.095 4.385 -4.223 1.00 40.42 N ATOM 81 CZ ARG A 7 -5.926 4.855 -2.992 1.00 3.22 C ATOM 82 NH1 ARG A 7 -4.733 5.278 -2.598 1.00 34.04 N1+ ATOM 83 NH2 ARG A 7 -6.952 4.904 -2.153 1.00 14.11 N ATOM 0 H ARG A 7 -4.049 0.566 -7.398 1.00 23.04 H new ATOM 0 HA ARG A 7 -3.680 1.892 -4.802 1.00 41.31 H new ATOM 0 HB2 ARG A 7 -6.070 1.334 -6.591 1.00 43.14 H new ATOM 0 HB3 ARG A 7 -6.239 1.956 -4.961 1.00 43.14 H new ATOM 0 HG2 ARG A 7 -4.558 3.341 -7.075 1.00 71.51 H new ATOM 0 HG3 ARG A 7 -6.263 3.677 -6.848 1.00 71.51 H new ATOM 0 HD2 ARG A 7 -4.104 3.971 -4.719 1.00 54.43 H new ATOM 0 HD3 ARG A 7 -4.826 5.288 -5.622 1.00 54.43 H new ATOM 0 HE ARG A 7 -7.026 4.068 -4.494 1.00 40.42 H new ATOM 0 HH11 ARG A 7 -3.942 5.243 -3.241 1.00 34.04 H new ATOM 0 HH12 ARG A 7 -4.606 5.638 -1.652 1.00 34.04 H new ATOM 0 HH21 ARG A 7 -7.872 4.581 -2.453 1.00 14.11 H new ATOM 0 HH22 ARG A 7 -6.821 5.265 -1.208 1.00 14.11 H new ATOM 97 N LYS A 8 -4.708 0.140 -3.289 1.00 1.13 N ATOM 98 CA LYS A 8 -5.012 -0.971 -2.395 1.00 71.30 C ATOM 99 C LYS A 8 -6.515 -1.229 -2.340 1.00 21.10 C ATOM 100 O LYS A 8 -7.319 -0.313 -2.511 1.00 70.40 O ATOM 101 CB LYS A 8 -4.481 -0.682 -0.989 1.00 72.54 C ATOM 102 CG LYS A 8 -3.076 -1.205 -0.749 1.00 44.53 C ATOM 103 CD LYS A 8 -2.478 -0.636 0.526 1.00 70.32 C ATOM 104 CE LYS A 8 -2.930 -1.418 1.750 1.00 5.21 C ATOM 105 NZ LYS A 8 -4.296 -1.022 2.188 1.00 31.55 N1+ ATOM 0 H LYS A 8 -4.593 1.038 -2.820 1.00 1.13 H new ATOM 0 HA LYS A 8 -4.522 -1.863 -2.785 1.00 71.30 H new ATOM 0 HB2 LYS A 8 -4.492 0.395 -0.820 1.00 72.54 H new ATOM 0 HB3 LYS A 8 -5.155 -1.127 -0.257 1.00 72.54 H new ATOM 0 HG2 LYS A 8 -3.098 -2.293 -0.687 1.00 44.53 H new ATOM 0 HG3 LYS A 8 -2.441 -0.946 -1.596 1.00 44.53 H new ATOM 0 HD2 LYS A 8 -1.390 -0.658 0.460 1.00 70.32 H new ATOM 0 HD3 LYS A 8 -2.770 0.409 0.632 1.00 70.32 H new ATOM 0 HE2 LYS A 8 -2.916 -2.484 1.525 1.00 5.21 H new ATOM 0 HE3 LYS A 8 -2.226 -1.255 2.566 1.00 5.21 H new ATOM 0 HZ1 LYS A 8 -4.335 -1.000 3.227 1.00 31.55 H new ATOM 0 HZ2 LYS A 8 -4.521 -0.078 1.813 1.00 31.55 H new ATOM 0 HZ3 LYS A 8 -4.989 -1.710 1.830 1.00 31.55 H new ATOM 119 N LYS A 9 -6.886 -2.481 -2.098 1.00 71.40 N ATOM 120 CA LYS A 9 -8.292 -2.860 -2.016 1.00 54.21 C ATOM 121 C LYS A 9 -8.597 -3.539 -0.685 1.00 13.31 C ATOM 122 O LYS A 9 -7.687 -3.967 0.027 1.00 11.22 O ATOM 123 CB LYS A 9 -8.657 -3.794 -3.172 1.00 75.11 C ATOM 124 CG LYS A 9 -8.119 -3.336 -4.518 1.00 0.41 C ATOM 125 CD LYS A 9 -8.460 -4.324 -5.620 1.00 54.23 C ATOM 126 CE LYS A 9 -7.831 -5.686 -5.363 1.00 52.20 C ATOM 127 NZ LYS A 9 -8.756 -6.593 -4.629 1.00 3.32 N1+ ATOM 0 H LYS A 9 -6.233 -3.251 -1.955 1.00 71.40 H new ATOM 0 HA LYS A 9 -8.891 -1.952 -2.086 1.00 54.21 H new ATOM 0 HB2 LYS A 9 -8.273 -4.791 -2.957 1.00 75.11 H new ATOM 0 HB3 LYS A 9 -9.742 -3.876 -3.233 1.00 75.11 H new ATOM 0 HG2 LYS A 9 -8.534 -2.358 -4.763 1.00 0.41 H new ATOM 0 HG3 LYS A 9 -7.037 -3.217 -4.457 1.00 0.41 H new ATOM 0 HD2 LYS A 9 -9.542 -4.430 -5.693 1.00 54.23 H new ATOM 0 HD3 LYS A 9 -8.112 -3.937 -6.578 1.00 54.23 H new ATOM 0 HE2 LYS A 9 -7.552 -6.142 -6.313 1.00 52.20 H new ATOM 0 HE3 LYS A 9 -6.913 -5.560 -4.788 1.00 52.20 H new ATOM 0 HZ1 LYS A 9 -8.210 -7.196 -3.981 1.00 3.32 H new ATOM 0 HZ2 LYS A 9 -9.437 -6.027 -4.084 1.00 3.32 H new ATOM 0 HZ3 LYS A 9 -9.268 -7.191 -5.309 1.00 3.32 H new ATOM 141 N ARG A 10 -9.881 -3.637 -0.355 1.00 42.35 N ATOM 142 CA ARG A 10 -10.304 -4.264 0.891 1.00 52.01 C ATOM 143 C ARG A 10 -9.761 -5.687 0.994 1.00 11.11 C ATOM 144 O ARG A 10 -9.311 -6.114 2.058 1.00 74.55 O ATOM 145 CB ARG A 10 -11.830 -4.281 0.985 1.00 51.12 C ATOM 146 CG ARG A 10 -12.353 -4.273 2.413 1.00 13.14 C ATOM 147 CD ARG A 10 -13.772 -3.729 2.483 1.00 34.00 C ATOM 148 NE ARG A 10 -14.529 -4.320 3.583 1.00 21.21 N ATOM 149 CZ ARG A 10 -14.386 -3.956 4.852 1.00 24.23 C ATOM 150 NH1 ARG A 10 -13.520 -3.007 5.180 1.00 40.45 N1+ ATOM 151 NH2 ARG A 10 -15.112 -4.540 5.798 1.00 23.03 N ATOM 0 H ARG A 10 -10.646 -3.290 -0.934 1.00 42.35 H new ATOM 0 HA ARG A 10 -9.903 -3.679 1.719 1.00 52.01 H new ATOM 0 HB2 ARG A 10 -12.228 -3.415 0.457 1.00 51.12 H new ATOM 0 HB3 ARG A 10 -12.207 -5.167 0.474 1.00 51.12 H new ATOM 0 HG2 ARG A 10 -12.330 -5.286 2.816 1.00 13.14 H new ATOM 0 HG3 ARG A 10 -11.698 -3.666 3.038 1.00 13.14 H new ATOM 0 HD2 ARG A 10 -13.740 -2.646 2.605 1.00 34.00 H new ATOM 0 HD3 ARG A 10 -14.284 -3.929 1.542 1.00 34.00 H new ATOM 0 HE ARG A 10 -15.205 -5.052 3.365 1.00 21.21 H new ATOM 0 HH11 ARG A 10 -12.961 -2.554 4.457 1.00 40.45 H new ATOM 0 HH12 ARG A 10 -13.413 -2.730 6.156 1.00 40.45 H new ATOM 0 HH21 ARG A 10 -15.781 -5.269 5.550 1.00 23.03 H new ATOM 0 HH22 ARG A 10 -15.001 -4.259 6.772 1.00 23.03 H new ATOM 165 N HIS A 11 -9.808 -6.415 -0.116 1.00 63.14 N ATOM 166 CA HIS A 11 -9.322 -7.790 -0.150 1.00 63.21 C ATOM 167 C HIS A 11 -7.830 -7.846 0.162 1.00 34.14 C ATOM 168 O HIS A 11 -7.300 -8.895 0.525 1.00 62.34 O ATOM 169 CB HIS A 11 -9.592 -8.414 -1.519 1.00 2.34 C ATOM 170 CG HIS A 11 -11.040 -8.694 -1.775 1.00 33.15 C ATOM 171 ND1 HIS A 11 -11.500 -9.894 -2.276 1.00 3.31 N ATOM 172 CD2 HIS A 11 -12.137 -7.919 -1.595 1.00 60.12 C ATOM 173 CE1 HIS A 11 -12.814 -9.845 -2.395 1.00 34.32 C ATOM 174 NE2 HIS A 11 -13.226 -8.658 -1.988 1.00 71.45 N ATOM 0 H HIS A 11 -10.178 -6.076 -1.004 1.00 63.14 H new ATOM 0 HA HIS A 11 -9.856 -8.358 0.612 1.00 63.21 H new ATOM 0 HB2 HIS A 11 -9.217 -7.745 -2.294 1.00 2.34 H new ATOM 0 HB3 HIS A 11 -9.030 -9.345 -1.602 1.00 2.34 H new ATOM 0 HD2 HIS A 11 -12.152 -6.909 -1.214 1.00 60.12 H new ATOM 0 HE1 HIS A 11 -13.445 -10.641 -2.763 1.00 34.32 H new ATOM 0 HE2 HIS A 11 -14.195 -8.341 -1.969 1.00 71.45 H new ATOM 182 N GLY A 12 -7.156 -6.708 0.018 1.00 2.32 N ATOM 183 CA GLY A 12 -5.732 -6.650 0.289 1.00 52.31 C ATOM 184 C GLY A 12 -4.903 -6.588 -0.979 1.00 72.04 C ATOM 185 O GLY A 12 -3.733 -6.211 -0.947 1.00 53.04 O ATOM 0 H GLY A 12 -7.571 -5.826 -0.281 1.00 2.32 H new ATOM 0 HA2 GLY A 12 -5.517 -5.775 0.903 1.00 52.31 H new ATOM 0 HA3 GLY A 12 -5.439 -7.526 0.868 1.00 52.31 H new ATOM 189 N GLY A 13 -5.512 -6.960 -2.102 1.00 52.32 N ATOM 190 CA GLY A 13 -4.807 -6.939 -3.370 1.00 72.10 C ATOM 191 C GLY A 13 -4.596 -5.532 -3.893 1.00 54.41 C ATOM 192 O GLY A 13 -4.800 -4.556 -3.170 1.00 73.41 O ATOM 0 H GLY A 13 -6.481 -7.275 -2.155 1.00 52.32 H new ATOM 0 HA2 GLY A 13 -3.840 -7.428 -3.253 1.00 72.10 H new ATOM 0 HA3 GLY A 13 -5.369 -7.516 -4.104 1.00 72.10 H new ATOM 196 N CYS A 14 -4.185 -5.426 -5.152 1.00 62.11 N ATOM 197 CA CYS A 14 -3.944 -4.129 -5.772 1.00 14.51 C ATOM 198 C CYS A 14 -4.787 -3.963 -7.034 1.00 15.33 C ATOM 199 O CYS A 14 -4.720 -4.783 -7.949 1.00 61.41 O ATOM 200 CB CYS A 14 -2.460 -3.970 -6.111 1.00 44.31 C ATOM 201 SG CYS A 14 -1.336 -4.372 -4.736 1.00 42.51 S ATOM 0 H CYS A 14 -4.012 -6.224 -5.763 1.00 62.11 H new ATOM 0 HA CYS A 14 -4.232 -3.355 -5.060 1.00 14.51 H new ATOM 0 HB2 CYS A 14 -2.222 -4.611 -6.960 1.00 44.31 H new ATOM 0 HB3 CYS A 14 -2.278 -2.942 -6.426 1.00 44.31 H new ATOM 0 HG CYS A 14 -0.105 -4.210 -5.120 1.00 42.51 H new ATOM 206 N SER A 15 -5.579 -2.897 -7.074 1.00 43.14 N ATOM 207 CA SER A 15 -6.437 -2.625 -8.221 1.00 44.33 C ATOM 208 C SER A 15 -5.643 -1.978 -9.352 1.00 53.15 C ATOM 209 O SER A 15 -5.249 -0.815 -9.263 1.00 4.22 O ATOM 210 CB SER A 15 -7.597 -1.716 -7.812 1.00 62.42 C ATOM 211 OG SER A 15 -8.701 -1.874 -8.688 1.00 33.25 O ATOM 0 H SER A 15 -5.644 -2.207 -6.325 1.00 43.14 H new ATOM 0 HA SER A 15 -6.837 -3.574 -8.578 1.00 44.33 H new ATOM 0 HB2 SER A 15 -7.902 -1.947 -6.791 1.00 62.42 H new ATOM 0 HB3 SER A 15 -7.269 -0.677 -7.819 1.00 62.42 H new ATOM 0 HG SER A 15 -9.430 -1.284 -8.405 1.00 33.25 H new ATOM 217 N CYS A 16 -5.412 -2.740 -10.415 1.00 24.54 N ATOM 218 CA CYS A 16 -4.665 -2.244 -11.565 1.00 0.51 C ATOM 219 C CYS A 16 -5.521 -2.285 -12.828 1.00 2.04 C ATOM 220 O CYS A 16 -6.661 -2.747 -12.803 1.00 12.32 O ATOM 221 CB CYS A 16 -3.395 -3.071 -11.770 1.00 43.33 C ATOM 222 SG CYS A 16 -2.389 -3.274 -10.265 1.00 45.03 S ATOM 0 H CYS A 16 -5.732 -3.705 -10.504 1.00 24.54 H new ATOM 0 HA CYS A 16 -4.388 -1.208 -11.368 1.00 0.51 H new ATOM 0 HB2 CYS A 16 -3.672 -4.056 -12.144 1.00 43.33 H new ATOM 0 HB3 CYS A 16 -2.786 -2.597 -12.540 1.00 43.33 H new