USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=4 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 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 168:sc= -0.021 (180deg=-0.207) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.571 K(o=-0.57,f=0.0064) 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 2.036 -2.857 -6.465 1.00 35.32 N ATOM 36 CA ALA A 3 2.887 -2.884 -7.649 1.00 62.01 C ATOM 37 C ALA A 3 2.557 -1.730 -8.590 1.00 50.21 C ATOM 38 O ALA A 3 1.394 -1.359 -8.747 1.00 22.33 O ATOM 39 CB ALA A 3 2.742 -4.215 -8.372 1.00 12.31 C ATOM 0 HA ALA A 3 3.921 -2.769 -7.325 1.00 62.01 H new ATOM 0 HB1 ALA A 3 3.383 -4.222 -9.254 1.00 12.31 H new ATOM 0 HB2 ALA A 3 3.035 -5.025 -7.705 1.00 12.31 H new ATOM 0 HB3 ALA A 3 1.704 -4.353 -8.676 1.00 12.31 H new ATOM 45 N SER A 4 3.587 -1.167 -9.212 1.00 12.13 N ATOM 46 CA SER A 4 3.406 -0.051 -10.135 1.00 14.13 C ATOM 47 C SER A 4 2.621 1.078 -9.473 1.00 5.10 C ATOM 48 O SER A 4 1.861 1.788 -10.131 1.00 65.25 O ATOM 49 CB SER A 4 2.682 -0.519 -11.399 1.00 53.50 C ATOM 50 OG SER A 4 3.035 0.280 -12.514 1.00 24.24 O ATOM 0 H SER A 4 4.556 -1.464 -9.094 1.00 12.13 H new ATOM 0 HA SER A 4 4.391 0.326 -10.409 1.00 14.13 H new ATOM 0 HB2 SER A 4 2.932 -1.561 -11.600 1.00 53.50 H new ATOM 0 HB3 SER A 4 1.604 -0.474 -11.242 1.00 53.50 H new ATOM 0 HG SER A 4 2.560 -0.040 -13.309 1.00 24.24 H new ATOM 56 N GLY A 5 2.813 1.238 -8.168 1.00 74.25 N ATOM 57 CA GLY A 5 2.117 2.282 -7.439 1.00 54.24 C ATOM 58 C GLY A 5 0.610 2.128 -7.502 1.00 20.44 C ATOM 59 O GLY A 5 -0.130 3.083 -7.264 1.00 51.23 O ATOM 0 H GLY A 5 3.438 0.664 -7.602 1.00 74.25 H new ATOM 0 HA2 GLY A 5 2.437 2.269 -6.397 1.00 54.24 H new ATOM 0 HA3 GLY A 5 2.397 3.254 -7.846 1.00 54.24 H new ATOM 63 N CYS A 6 0.154 0.923 -7.827 1.00 51.44 N ATOM 64 CA CYS A 6 -1.275 0.647 -7.924 1.00 22.12 C ATOM 65 C CYS A 6 -1.986 0.993 -6.619 1.00 32.42 C ATOM 66 O CYS A 6 -1.352 1.389 -5.641 1.00 41.43 O ATOM 67 CB CYS A 6 -1.509 -0.824 -8.272 1.00 62.14 C ATOM 68 SG CYS A 6 -1.542 -1.170 -10.059 1.00 73.32 S ATOM 0 H CYS A 6 0.753 0.122 -8.028 1.00 51.44 H new ATOM 0 HA CYS A 6 -1.687 1.271 -8.717 1.00 22.12 H new ATOM 0 HB2 CYS A 6 -0.725 -1.424 -7.811 1.00 62.14 H new ATOM 0 HB3 CYS A 6 -2.454 -1.144 -7.834 1.00 62.14 H new ATOM 73 N ARG A 7 -3.306 0.839 -6.612 1.00 23.04 N ATOM 74 CA ARG A 7 -4.103 1.136 -5.428 1.00 41.31 C ATOM 75 C ARG A 7 -4.453 -0.144 -4.673 1.00 21.14 C ATOM 76 O ARG A 7 -4.586 -1.214 -5.270 1.00 45.42 O ATOM 77 CB ARG A 7 -5.384 1.873 -5.821 1.00 43.14 C ATOM 78 CG ARG A 7 -5.202 3.376 -5.961 1.00 71.51 C ATOM 79 CD ARG A 7 -6.484 4.125 -5.631 1.00 54.43 C ATOM 80 NE ARG A 7 -6.715 4.208 -4.192 1.00 40.42 N ATOM 81 CZ ARG A 7 -7.531 5.093 -3.628 1.00 3.22 C ATOM 82 NH1 ARG A 7 -8.189 5.964 -4.379 1.00 34.04 N1+ ATOM 83 NH2 ARG A 7 -7.688 5.105 -2.311 1.00 14.11 N ATOM 0 H ARG A 7 -3.846 0.510 -7.413 1.00 23.04 H new ATOM 0 HA ARG A 7 -3.510 1.774 -4.773 1.00 41.31 H new ATOM 0 HB2 ARG A 7 -5.750 1.470 -6.765 1.00 43.14 H new ATOM 0 HB3 ARG A 7 -6.151 1.676 -5.072 1.00 43.14 H new ATOM 0 HG2 ARG A 7 -4.403 3.710 -5.299 1.00 71.51 H new ATOM 0 HG3 ARG A 7 -4.892 3.613 -6.979 1.00 71.51 H new ATOM 0 HD2 ARG A 7 -6.434 5.131 -6.049 1.00 54.43 H new ATOM 0 HD3 ARG A 7 -7.328 3.625 -6.105 1.00 54.43 H new ATOM 0 HE ARG A 7 -6.223 3.551 -3.586 1.00 40.42 H new ATOM 0 HH11 ARG A 7 -8.070 5.956 -5.392 1.00 34.04 H new ATOM 0 HH12 ARG A 7 -8.815 6.642 -3.944 1.00 34.04 H new ATOM 0 HH21 ARG A 7 -7.183 4.435 -1.731 1.00 14.11 H new ATOM 0 HH22 ARG A 7 -8.314 5.784 -1.878 1.00 14.11 H new ATOM 97 N LYS A 8 -4.599 -0.028 -3.358 1.00 1.13 N ATOM 98 CA LYS A 8 -4.934 -1.174 -2.521 1.00 71.30 C ATOM 99 C LYS A 8 -6.439 -1.417 -2.509 1.00 21.10 C ATOM 100 O LYS A 8 -7.222 -0.559 -2.916 1.00 70.40 O ATOM 101 CB LYS A 8 -4.431 -0.951 -1.093 1.00 72.54 C ATOM 102 CG LYS A 8 -3.105 -1.634 -0.802 1.00 44.53 C ATOM 103 CD LYS A 8 -3.296 -3.105 -0.471 1.00 70.32 C ATOM 104 CE LYS A 8 -1.963 -3.833 -0.382 1.00 5.21 C ATOM 105 NZ LYS A 8 -1.011 -3.138 0.526 1.00 31.55 N1+ ATOM 0 H LYS A 8 -4.491 0.849 -2.848 1.00 1.13 H new ATOM 0 HA LYS A 8 -4.445 -2.054 -2.939 1.00 71.30 H new ATOM 0 HB2 LYS A 8 -4.325 0.119 -0.917 1.00 72.54 H new ATOM 0 HB3 LYS A 8 -5.180 -1.317 -0.391 1.00 72.54 H new ATOM 0 HG2 LYS A 8 -2.447 -1.537 -1.666 1.00 44.53 H new ATOM 0 HG3 LYS A 8 -2.612 -1.134 0.032 1.00 44.53 H new ATOM 0 HD2 LYS A 8 -3.828 -3.200 0.476 1.00 70.32 H new ATOM 0 HD3 LYS A 8 -3.918 -3.573 -1.234 1.00 70.32 H new ATOM 0 HE2 LYS A 8 -2.128 -4.850 -0.026 1.00 5.21 H new ATOM 0 HE3 LYS A 8 -1.525 -3.911 -1.377 1.00 5.21 H new ATOM 0 HZ1 LYS A 8 -0.200 -3.759 0.720 1.00 31.55 H new ATOM 0 HZ2 LYS A 8 -0.676 -2.263 0.074 1.00 31.55 H new ATOM 0 HZ3 LYS A 8 -1.490 -2.905 1.419 1.00 31.55 H new ATOM 119 N LYS A 9 -6.840 -2.593 -2.037 1.00 71.40 N ATOM 120 CA LYS A 9 -8.252 -2.951 -1.969 1.00 54.21 C ATOM 121 C LYS A 9 -8.589 -3.581 -0.622 1.00 13.31 C ATOM 122 O LYS A 9 -7.702 -4.039 0.099 1.00 11.22 O ATOM 123 CB LYS A 9 -8.611 -3.916 -3.100 1.00 75.11 C ATOM 124 CG LYS A 9 -8.042 -3.512 -4.449 1.00 0.41 C ATOM 125 CD LYS A 9 -8.546 -4.417 -5.561 1.00 54.23 C ATOM 126 CE LYS A 9 -7.961 -5.815 -5.450 1.00 52.20 C ATOM 127 NZ LYS A 9 -8.717 -6.800 -6.272 1.00 3.32 N1+ ATOM 0 H LYS A 9 -6.206 -3.315 -1.695 1.00 71.40 H new ATOM 0 HA LYS A 9 -8.838 -2.038 -2.080 1.00 54.21 H new ATOM 0 HB2 LYS A 9 -8.248 -4.912 -2.846 1.00 75.11 H new ATOM 0 HB3 LYS A 9 -9.696 -3.983 -3.178 1.00 75.11 H new ATOM 0 HG2 LYS A 9 -8.317 -2.480 -4.666 1.00 0.41 H new ATOM 0 HG3 LYS A 9 -6.953 -3.551 -4.412 1.00 0.41 H new ATOM 0 HD2 LYS A 9 -9.634 -4.473 -5.521 1.00 54.23 H new ATOM 0 HD3 LYS A 9 -8.284 -3.988 -6.528 1.00 54.23 H new ATOM 0 HE2 LYS A 9 -6.919 -5.799 -5.770 1.00 52.20 H new ATOM 0 HE3 LYS A 9 -7.969 -6.130 -4.407 1.00 52.20 H new ATOM 0 HZ1 LYS A 9 -8.287 -7.741 -6.169 1.00 3.32 H new ATOM 0 HZ2 LYS A 9 -9.705 -6.834 -5.951 1.00 3.32 H new ATOM 0 HZ3 LYS A 9 -8.688 -6.513 -7.271 1.00 3.32 H new ATOM 141 N ARG A 10 -9.875 -3.602 -0.288 1.00 42.35 N ATOM 142 CA ARG A 10 -10.329 -4.176 0.972 1.00 52.01 C ATOM 143 C ARG A 10 -9.866 -5.624 1.108 1.00 11.11 C ATOM 144 O ARG A 10 -9.536 -6.082 2.202 1.00 74.55 O ATOM 145 CB ARG A 10 -11.854 -4.106 1.070 1.00 51.12 C ATOM 146 CG ARG A 10 -12.422 -2.735 0.741 1.00 13.14 C ATOM 147 CD ARG A 10 -13.861 -2.600 1.214 1.00 34.00 C ATOM 148 NE ARG A 10 -14.284 -1.205 1.289 1.00 21.21 N ATOM 149 CZ ARG A 10 -15.361 -0.798 1.952 1.00 24.23 C ATOM 150 NH1 ARG A 10 -16.119 -1.675 2.595 1.00 40.45 N1+ ATOM 151 NH2 ARG A 10 -15.681 0.490 1.974 1.00 23.03 N ATOM 0 H ARG A 10 -10.622 -3.228 -0.874 1.00 42.35 H new ATOM 0 HA ARG A 10 -9.893 -3.595 1.784 1.00 52.01 H new ATOM 0 HB2 ARG A 10 -12.288 -4.842 0.393 1.00 51.12 H new ATOM 0 HB3 ARG A 10 -12.158 -4.384 2.079 1.00 51.12 H new ATOM 0 HG2 ARG A 10 -11.810 -1.964 1.210 1.00 13.14 H new ATOM 0 HG3 ARG A 10 -12.375 -2.569 -0.335 1.00 13.14 H new ATOM 0 HD2 ARG A 10 -14.518 -3.142 0.534 1.00 34.00 H new ATOM 0 HD3 ARG A 10 -13.965 -3.064 2.195 1.00 34.00 H new ATOM 0 HE ARG A 10 -13.722 -0.504 0.806 1.00 21.21 H new ATOM 0 HH11 ARG A 10 -15.876 -2.666 2.582 1.00 40.45 H new ATOM 0 HH12 ARG A 10 -16.945 -1.359 3.103 1.00 40.45 H new ATOM 0 HH21 ARG A 10 -15.100 1.168 1.482 1.00 23.03 H new ATOM 0 HH22 ARG A 10 -16.508 0.801 2.483 1.00 23.03 H new ATOM 165 N HIS A 11 -9.845 -6.340 -0.012 1.00 63.14 N ATOM 166 CA HIS A 11 -9.423 -7.737 -0.019 1.00 63.21 C ATOM 167 C HIS A 11 -7.932 -7.855 0.285 1.00 34.14 C ATOM 168 O HIS A 11 -7.444 -8.926 0.642 1.00 62.34 O ATOM 169 CB HIS A 11 -9.732 -8.378 -1.372 1.00 2.34 C ATOM 170 CG HIS A 11 -11.174 -8.281 -1.766 1.00 33.15 C ATOM 171 ND1 HIS A 11 -12.009 -9.375 -1.841 1.00 3.31 N ATOM 172 CD2 HIS A 11 -11.928 -7.209 -2.105 1.00 60.12 C ATOM 173 CE1 HIS A 11 -13.214 -8.981 -2.212 1.00 34.32 C ATOM 174 NE2 HIS A 11 -13.192 -7.671 -2.378 1.00 71.45 N ATOM 0 H HIS A 11 -10.115 -5.976 -0.926 1.00 63.14 H new ATOM 0 HA HIS A 11 -9.977 -8.263 0.758 1.00 63.21 H new ATOM 0 HB2 HIS A 11 -9.122 -7.901 -2.139 1.00 2.34 H new ATOM 0 HB3 HIS A 11 -9.442 -9.428 -1.342 1.00 2.34 H new ATOM 0 HD2 HIS A 11 -11.597 -6.182 -2.152 1.00 60.12 H new ATOM 0 HE1 HIS A 11 -14.072 -9.621 -2.355 1.00 34.32 H new ATOM 0 HE2 HIS A 11 -13.985 -7.096 -2.663 1.00 71.45 H new ATOM 182 N GLY A 12 -7.213 -6.745 0.139 1.00 2.32 N ATOM 183 CA GLY A 12 -5.785 -6.747 0.402 1.00 52.31 C ATOM 184 C GLY A 12 -4.963 -6.715 -0.871 1.00 72.04 C ATOM 185 O GLY A 12 -3.777 -6.390 -0.843 1.00 53.04 O ATOM 0 H GLY A 12 -7.593 -5.846 -0.156 1.00 2.32 H new ATOM 0 HA2 GLY A 12 -5.530 -5.884 1.017 1.00 52.31 H new ATOM 0 HA3 GLY A 12 -5.525 -7.636 0.977 1.00 52.31 H new ATOM 189 N GLY A 13 -5.593 -7.055 -1.991 1.00 52.32 N ATOM 190 CA GLY A 13 -4.896 -7.059 -3.263 1.00 72.10 C ATOM 191 C GLY A 13 -4.744 -5.668 -3.846 1.00 54.41 C ATOM 192 O GLY A 13 -4.983 -4.671 -3.163 1.00 73.41 O ATOM 0 H GLY A 13 -6.575 -7.328 -2.040 1.00 52.32 H new ATOM 0 HA2 GLY A 13 -3.910 -7.504 -3.132 1.00 72.10 H new ATOM 0 HA3 GLY A 13 -5.438 -7.688 -3.969 1.00 72.10 H new ATOM 196 N CYS A 14 -4.343 -5.597 -5.110 1.00 62.11 N ATOM 197 CA CYS A 14 -4.157 -4.318 -5.785 1.00 14.51 C ATOM 198 C CYS A 14 -5.152 -4.157 -6.930 1.00 15.33 C ATOM 199 O CYS A 14 -5.588 -5.139 -7.531 1.00 61.41 O ATOM 200 CB CYS A 14 -2.727 -4.202 -6.317 1.00 44.31 C ATOM 201 SG CYS A 14 -1.444 -4.652 -5.105 1.00 42.51 S ATOM 0 H CYS A 14 -4.140 -6.412 -5.689 1.00 62.11 H new ATOM 0 HA CYS A 14 -4.334 -3.524 -5.060 1.00 14.51 H new ATOM 0 HB2 CYS A 14 -2.624 -4.842 -7.194 1.00 44.31 H new ATOM 0 HB3 CYS A 14 -2.556 -3.178 -6.648 1.00 44.31 H new ATOM 0 HG CYS A 14 -0.270 -4.524 -5.648 1.00 42.51 H new ATOM 206 N SER A 15 -5.509 -2.912 -7.226 1.00 43.14 N ATOM 207 CA SER A 15 -6.455 -2.620 -8.297 1.00 44.33 C ATOM 208 C SER A 15 -5.773 -1.868 -9.435 1.00 53.15 C ATOM 209 O SER A 15 -5.747 -0.637 -9.455 1.00 4.22 O ATOM 210 CB SER A 15 -7.629 -1.800 -7.759 1.00 62.42 C ATOM 211 OG SER A 15 -8.810 -2.055 -8.499 1.00 33.25 O ATOM 0 H SER A 15 -5.157 -2.088 -6.739 1.00 43.14 H new ATOM 0 HA SER A 15 -6.830 -3.567 -8.685 1.00 44.33 H new ATOM 0 HB2 SER A 15 -7.795 -2.042 -6.709 1.00 62.42 H new ATOM 0 HB3 SER A 15 -7.388 -0.738 -7.808 1.00 62.42 H new ATOM 0 HG SER A 15 -9.546 -1.520 -8.135 1.00 33.25 H new ATOM 217 N CYS A 16 -5.220 -2.618 -10.384 1.00 24.54 N ATOM 218 CA CYS A 16 -4.536 -2.025 -11.526 1.00 0.51 C ATOM 219 C CYS A 16 -5.459 -1.965 -12.741 1.00 2.04 C ATOM 220 O CYS A 16 -6.593 -2.441 -12.696 1.00 12.32 O ATOM 221 CB CYS A 16 -3.279 -2.826 -11.868 1.00 43.33 C ATOM 222 SG CYS A 16 -2.155 -3.083 -10.457 1.00 45.03 S ATOM 0 H CYS A 16 -5.233 -3.638 -10.384 1.00 24.54 H new ATOM 0 HA CYS A 16 -4.249 -1.008 -11.257 1.00 0.51 H new ATOM 0 HB2 CYS A 16 -3.576 -3.797 -12.264 1.00 43.33 H new ATOM 0 HB3 CYS A 16 -2.737 -2.311 -12.661 1.00 43.33 H new