USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 117 hydrogens (2 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 1 GLU N :NH3+ 141:sc= 0.00696 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.135 X(o=-0.13,f=-0.13) USER MOD Single : A 6 GLN : amide:sc= 0.887 K(o=0.89,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 2.861 -3.003 -0.132 1.00 35.03 N ATOM 2 CA GLU A 1 3.205 -2.479 -1.444 1.00 52.35 C ATOM 3 C GLU A 1 3.093 -3.585 -2.488 1.00 60.21 C ATOM 4 O GLU A 1 3.587 -4.701 -2.282 1.00 42.44 O ATOM 5 CB GLU A 1 4.632 -1.906 -1.431 1.00 65.55 C ATOM 6 CG GLU A 1 5.092 -1.294 -2.751 1.00 75.44 C ATOM 7 CD GLU A 1 6.508 -0.761 -2.690 1.00 33.40 C ATOM 8 OE1 GLU A 1 7.452 -1.447 -3.144 1.00 52.41 O ATOM 9 OE2 GLU A 1 6.714 0.362 -2.186 1.00 4.15 O ATOM 0 H1 GLU A 1 3.494 -2.592 0.583 1.00 35.03 H new ATOM 0 H2 GLU A 1 1.876 -2.755 0.094 1.00 35.03 H new ATOM 0 H3 GLU A 1 2.966 -4.038 -0.133 1.00 35.03 H new ATOM 0 HA GLU A 1 2.511 -1.678 -1.698 1.00 52.35 H new ATOM 0 HB2 GLU A 1 4.695 -1.145 -0.653 1.00 65.55 H new ATOM 0 HB3 GLU A 1 5.325 -2.701 -1.155 1.00 65.55 H new ATOM 0 HG2 GLU A 1 5.025 -2.046 -3.537 1.00 75.44 H new ATOM 0 HG3 GLU A 1 4.416 -0.485 -3.026 1.00 75.44 H new ATOM 16 N CYS A 2 2.409 -3.314 -3.553 1.00 74.33 N ATOM 17 CA CYS A 2 2.343 -4.247 -4.631 1.00 3.15 C ATOM 18 C CYS A 2 3.185 -3.741 -5.770 1.00 63.22 C ATOM 19 O CYS A 2 3.259 -2.533 -6.019 1.00 65.51 O ATOM 20 CB CYS A 2 0.910 -4.481 -5.086 1.00 44.24 C ATOM 21 SG CYS A 2 -0.209 -5.082 -3.762 1.00 33.34 S ATOM 0 H CYS A 2 1.886 -2.450 -3.700 1.00 74.33 H new ATOM 0 HA CYS A 2 2.728 -5.206 -4.286 1.00 3.15 H new ATOM 0 HB2 CYS A 2 0.511 -3.550 -5.488 1.00 44.24 H new ATOM 0 HB3 CYS A 2 0.913 -5.205 -5.901 1.00 44.24 H new ATOM 26 N CYS A 3 3.812 -4.643 -6.437 1.00 51.05 N ATOM 27 CA CYS A 3 4.671 -4.333 -7.532 1.00 22.24 C ATOM 28 C CYS A 3 3.923 -4.563 -8.816 1.00 63.11 C ATOM 29 O CYS A 3 3.655 -5.702 -9.186 1.00 13.21 O ATOM 30 CB CYS A 3 5.952 -5.180 -7.438 1.00 40.41 C ATOM 31 SG CYS A 3 5.698 -6.880 -6.779 1.00 20.14 S ATOM 0 H CYS A 3 3.743 -5.640 -6.235 1.00 51.05 H new ATOM 0 HA CYS A 3 4.975 -3.287 -7.504 1.00 22.24 H new ATOM 0 HB2 CYS A 3 6.398 -5.252 -8.430 1.00 40.41 H new ATOM 0 HB3 CYS A 3 6.669 -4.661 -6.802 1.00 40.41 H new ATOM 36 N HIS A 4 3.599 -3.475 -9.515 1.00 53.04 N ATOM 37 CA HIS A 4 2.740 -3.544 -10.693 1.00 53.43 C ATOM 38 C HIS A 4 3.501 -4.078 -11.913 1.00 30.04 C ATOM 39 O HIS A 4 2.969 -4.155 -13.026 1.00 51.12 O ATOM 40 CB HIS A 4 2.066 -2.188 -10.985 1.00 3.50 C ATOM 41 CG HIS A 4 0.919 -2.292 -11.953 1.00 41.01 C ATOM 42 ND1 HIS A 4 0.880 -1.652 -13.161 1.00 63.43 N ATOM 43 CD2 HIS A 4 -0.234 -2.987 -11.869 1.00 53.14 C ATOM 44 CE1 HIS A 4 -0.237 -1.955 -13.778 1.00 42.12 C ATOM 45 NE2 HIS A 4 -0.933 -2.763 -13.019 1.00 30.50 N ATOM 0 H HIS A 4 3.920 -2.535 -9.284 1.00 53.04 H new ATOM 0 HA HIS A 4 1.944 -4.255 -10.475 1.00 53.43 H new ATOM 0 HB2 HIS A 4 1.706 -1.760 -10.050 1.00 3.50 H new ATOM 0 HB3 HIS A 4 2.810 -1.499 -11.385 1.00 3.50 H new ATOM 0 HD2 HIS A 4 -0.547 -3.608 -11.042 1.00 53.14 H new ATOM 0 HE1 HIS A 4 -0.534 -1.597 -14.753 1.00 42.12 H new ATOM 0 HE2 HIS A 4 -1.845 -3.159 -13.249 1.00 30.50 H new ATOM 54 N ARG A 5 4.750 -4.441 -11.703 1.00 63.40 N ATOM 55 CA ARG A 5 5.497 -5.158 -12.707 1.00 63.53 C ATOM 56 C ARG A 5 4.901 -6.573 -12.806 1.00 5.03 C ATOM 57 O ARG A 5 4.953 -7.231 -13.843 1.00 72.11 O ATOM 58 CB ARG A 5 6.975 -5.225 -12.334 1.00 2.12 C ATOM 59 CG ARG A 5 7.797 -5.937 -13.367 1.00 1.14 C ATOM 60 CD ARG A 5 9.268 -5.941 -13.051 1.00 13.33 C ATOM 61 NE ARG A 5 10.014 -6.529 -14.158 1.00 71.32 N ATOM 62 CZ ARG A 5 11.223 -7.089 -14.079 1.00 21.41 C ATOM 63 NH1 ARG A 5 11.875 -7.133 -12.912 1.00 30.24 N ATOM 64 NH2 ARG A 5 11.787 -7.593 -15.178 1.00 5.44 N ATOM 0 H ARG A 5 5.266 -4.249 -10.844 1.00 63.40 H new ATOM 0 HA ARG A 5 5.428 -4.647 -13.667 1.00 63.53 H new ATOM 0 HB2 ARG A 5 7.359 -4.213 -12.203 1.00 2.12 H new ATOM 0 HB3 ARG A 5 7.082 -5.733 -11.376 1.00 2.12 H new ATOM 0 HG2 ARG A 5 7.448 -6.966 -13.455 1.00 1.14 H new ATOM 0 HG3 ARG A 5 7.641 -5.464 -14.336 1.00 1.14 H new ATOM 0 HD2 ARG A 5 9.612 -4.923 -12.870 1.00 13.33 H new ATOM 0 HD3 ARG A 5 9.451 -6.507 -12.137 1.00 13.33 H new ATOM 0 HE ARG A 5 9.571 -6.511 -15.077 1.00 71.32 H new ATOM 0 HH11 ARG A 5 11.449 -6.737 -12.074 1.00 30.24 H new ATOM 0 HH12 ARG A 5 12.799 -7.563 -12.860 1.00 30.24 H new ATOM 0 HH21 ARG A 5 11.295 -7.549 -16.070 1.00 5.44 H new ATOM 0 HH22 ARG A 5 12.711 -8.023 -15.126 1.00 5.44 H new ATOM 78 N GLN A 6 4.309 -6.994 -11.717 1.00 14.22 N ATOM 79 CA GLN A 6 3.637 -8.254 -11.611 1.00 52.30 C ATOM 80 C GLN A 6 2.210 -7.934 -11.221 1.00 3.24 C ATOM 81 O GLN A 6 1.821 -6.764 -11.194 1.00 5.04 O ATOM 82 CB GLN A 6 4.262 -9.099 -10.494 1.00 43.22 C ATOM 83 CG GLN A 6 5.767 -9.241 -10.551 1.00 63.22 C ATOM 84 CD GLN A 6 6.288 -10.135 -9.452 1.00 71.01 C ATOM 85 OE1 GLN A 6 6.441 -11.341 -9.631 1.00 22.20 O ATOM 86 NE2 GLN A 6 6.539 -9.580 -8.303 1.00 13.30 N ATOM 0 H GLN A 6 4.284 -6.448 -10.856 1.00 14.22 H new ATOM 0 HA GLN A 6 3.705 -8.809 -12.547 1.00 52.30 H new ATOM 0 HB2 GLN A 6 3.992 -8.658 -9.534 1.00 43.22 H new ATOM 0 HB3 GLN A 6 3.819 -10.094 -10.524 1.00 43.22 H new ATOM 0 HG2 GLN A 6 6.057 -9.649 -11.519 1.00 63.22 H new ATOM 0 HG3 GLN A 6 6.228 -8.257 -10.468 1.00 63.22 H new ATOM 0 HE21 GLN A 6 6.404 -8.576 -8.181 1.00 13.30 H new ATOM 0 HE22 GLN A 6 6.871 -10.148 -7.524 1.00 13.30 H new ATOM 95 N LEU A 7 1.427 -8.930 -10.966 1.00 42.43 N ATOM 96 CA LEU A 7 0.102 -8.703 -10.428 1.00 11.33 C ATOM 97 C LEU A 7 0.157 -9.042 -8.953 1.00 24.22 C ATOM 98 O LEU A 7 -0.756 -8.768 -8.177 1.00 65.54 O ATOM 99 CB LEU A 7 -0.907 -9.584 -11.127 1.00 33.44 C ATOM 100 CG LEU A 7 -2.379 -9.268 -10.839 1.00 24.50 C ATOM 101 CD1 LEU A 7 -2.720 -7.846 -11.263 1.00 3.11 C ATOM 102 CD2 LEU A 7 -3.276 -10.253 -11.547 1.00 73.15 C ATOM 0 H LEU A 7 1.669 -9.909 -11.116 1.00 42.43 H new ATOM 0 HA LEU A 7 -0.203 -7.667 -10.578 1.00 11.33 H new ATOM 0 HB2 LEU A 7 -0.743 -9.511 -12.202 1.00 33.44 H new ATOM 0 HB3 LEU A 7 -0.715 -10.619 -10.845 1.00 33.44 H new ATOM 0 HG LEU A 7 -2.542 -9.354 -9.765 1.00 24.50 H new ATOM 0 HD11 LEU A 7 -3.770 -7.644 -11.049 1.00 3.11 H new ATOM 0 HD12 LEU A 7 -2.096 -7.142 -10.712 1.00 3.11 H new ATOM 0 HD13 LEU A 7 -2.539 -7.732 -12.332 1.00 3.11 H new ATOM 0 HD21 LEU A 7 -4.318 -10.015 -11.333 1.00 73.15 H new ATOM 0 HD22 LEU A 7 -3.104 -10.194 -12.622 1.00 73.15 H new ATOM 0 HD23 LEU A 7 -3.055 -11.262 -11.199 1.00 73.15 H new ATOM 114 N LEU A 8 1.262 -9.630 -8.595 1.00 45.14 N ATOM 115 CA LEU A 8 1.544 -10.047 -7.265 1.00 73.23 C ATOM 116 C LEU A 8 2.074 -8.847 -6.476 1.00 31.31 C ATOM 117 O LEU A 8 2.487 -7.842 -7.056 1.00 44.33 O ATOM 118 CB LEU A 8 2.581 -11.177 -7.319 1.00 35.42 C ATOM 119 CG LEU A 8 2.999 -11.817 -6.000 1.00 13.33 C ATOM 120 CD1 LEU A 8 1.809 -12.459 -5.301 1.00 33.33 C ATOM 121 CD2 LEU A 8 4.085 -12.837 -6.252 1.00 11.13 C ATOM 0 H LEU A 8 2.015 -9.837 -9.251 1.00 45.14 H new ATOM 0 HA LEU A 8 0.647 -10.418 -6.769 1.00 73.23 H new ATOM 0 HB2 LEU A 8 2.188 -11.963 -7.964 1.00 35.42 H new ATOM 0 HB3 LEU A 8 3.477 -10.787 -7.802 1.00 35.42 H new ATOM 0 HG LEU A 8 3.387 -11.039 -5.342 1.00 13.33 H new ATOM 0 HD11 LEU A 8 2.137 -12.908 -4.363 1.00 33.33 H new ATOM 0 HD12 LEU A 8 1.054 -11.700 -5.096 1.00 33.33 H new ATOM 0 HD13 LEU A 8 1.383 -13.230 -5.943 1.00 33.33 H new ATOM 0 HD21 LEU A 8 4.382 -13.293 -5.308 1.00 11.13 H new ATOM 0 HD22 LEU A 8 3.711 -13.608 -6.925 1.00 11.13 H new ATOM 0 HD23 LEU A 8 4.947 -12.347 -6.705 1.00 11.13 H new ATOM 133 N CYS A 9 2.081 -8.944 -5.186 1.00 64.23 N ATOM 134 CA CYS A 9 2.532 -7.858 -4.377 1.00 54.02 C ATOM 135 C CYS A 9 3.879 -8.180 -3.782 1.00 73.44 C ATOM 136 O CYS A 9 4.145 -9.330 -3.405 1.00 50.24 O ATOM 137 CB CYS A 9 1.511 -7.559 -3.279 1.00 30.01 C ATOM 138 SG CYS A 9 -0.142 -7.107 -3.920 1.00 23.40 S ATOM 0 H CYS A 9 1.778 -9.768 -4.668 1.00 64.23 H new ATOM 0 HA CYS A 9 2.635 -6.969 -5.000 1.00 54.02 H new ATOM 0 HB2 CYS A 9 1.415 -8.433 -2.635 1.00 30.01 H new ATOM 0 HB3 CYS A 9 1.886 -6.745 -2.658 1.00 30.01 H new ATOM 143 N CYS A 10 4.742 -7.201 -3.784 1.00 43.52 N ATOM 144 CA CYS A 10 6.046 -7.301 -3.224 1.00 34.31 C ATOM 145 C CYS A 10 6.536 -5.888 -3.030 1.00 25.03 C ATOM 146 O CYS A 10 6.188 -5.009 -3.830 1.00 53.32 O ATOM 147 CB CYS A 10 6.999 -8.083 -4.174 1.00 63.32 C ATOM 148 SG CYS A 10 7.438 -7.267 -5.783 1.00 11.30 S ATOM 0 H CYS A 10 4.543 -6.287 -4.190 1.00 43.52 H new ATOM 0 HA CYS A 10 6.024 -7.845 -2.280 1.00 34.31 H new ATOM 0 HB2 CYS A 10 7.924 -8.287 -3.634 1.00 63.32 H new ATOM 0 HB3 CYS A 10 6.540 -9.046 -4.396 1.00 63.32 H new ATOM 153 N LEU A 11 7.247 -5.636 -1.963 1.00 55.31 N ATOM 154 CA LEU A 11 7.839 -4.336 -1.774 1.00 65.22 C ATOM 155 C LEU A 11 9.127 -4.346 -2.528 1.00 74.12 C ATOM 156 O LEU A 11 10.068 -5.064 -2.158 1.00 4.23 O ATOM 157 CB LEU A 11 8.099 -3.988 -0.298 1.00 3.33 C ATOM 158 CG LEU A 11 6.880 -3.720 0.614 1.00 64.04 C ATOM 159 CD1 LEU A 11 6.073 -4.976 0.893 1.00 75.22 C ATOM 160 CD2 LEU A 11 7.318 -3.059 1.912 1.00 64.34 C ATOM 0 H LEU A 11 7.430 -6.307 -1.217 1.00 55.31 H new ATOM 0 HA LEU A 11 7.147 -3.575 -2.134 1.00 65.22 H new ATOM 0 HB2 LEU A 11 8.670 -4.806 0.141 1.00 3.33 H new ATOM 0 HB3 LEU A 11 8.736 -3.104 -0.271 1.00 3.33 H new ATOM 0 HG LEU A 11 6.223 -3.038 0.075 1.00 64.04 H new ATOM 0 HD11 LEU A 11 5.229 -4.731 1.538 1.00 75.22 H new ATOM 0 HD12 LEU A 11 5.704 -5.388 -0.046 1.00 75.22 H new ATOM 0 HD13 LEU A 11 6.706 -5.713 1.388 1.00 75.22 H new ATOM 0 HD21 LEU A 11 6.446 -2.878 2.541 1.00 64.34 H new ATOM 0 HD22 LEU A 11 8.014 -3.713 2.437 1.00 64.34 H new ATOM 0 HD23 LEU A 11 7.808 -2.111 1.690 1.00 64.34 H new ATOM 172 N ARG A 12 9.199 -3.575 -3.561 1.00 75.23 N ATOM 173 CA ARG A 12 10.314 -3.659 -4.425 1.00 53.24 C ATOM 174 C ARG A 12 11.339 -2.668 -3.982 1.00 53.43 C ATOM 175 O ARG A 12 11.105 -1.452 -4.014 1.00 11.33 O ATOM 176 CB ARG A 12 9.893 -3.446 -5.900 1.00 52.21 C ATOM 177 CG ARG A 12 10.882 -3.983 -6.958 1.00 13.32 C ATOM 178 CD ARG A 12 12.197 -3.210 -7.049 1.00 22.14 C ATOM 179 NE ARG A 12 12.035 -1.865 -7.629 1.00 11.52 N ATOM 180 CZ ARG A 12 12.706 -1.428 -8.702 1.00 62.20 C ATOM 181 NH1 ARG A 12 13.744 -2.115 -9.165 1.00 31.32 N ATOM 182 NH2 ARG A 12 12.360 -0.275 -9.279 1.00 71.12 N ATOM 0 H ARG A 12 8.497 -2.883 -3.822 1.00 75.23 H new ATOM 0 HA ARG A 12 10.748 -4.657 -4.374 1.00 53.24 H new ATOM 0 HB2 ARG A 12 8.926 -3.924 -6.056 1.00 52.21 H new ATOM 0 HB3 ARG A 12 9.752 -2.378 -6.069 1.00 52.21 H new ATOM 0 HG2 ARG A 12 11.104 -5.026 -6.733 1.00 13.32 H new ATOM 0 HG3 ARG A 12 10.396 -3.964 -7.934 1.00 13.32 H new ATOM 0 HD2 ARG A 12 12.629 -3.120 -6.052 1.00 22.14 H new ATOM 0 HD3 ARG A 12 12.905 -3.778 -7.653 1.00 22.14 H new ATOM 0 HE ARG A 12 11.372 -1.229 -7.186 1.00 11.52 H new ATOM 0 HH11 ARG A 12 14.032 -2.978 -8.703 1.00 31.32 H new ATOM 0 HH12 ARG A 12 14.254 -1.780 -9.983 1.00 31.32 H new ATOM 0 HH21 ARG A 12 11.586 0.272 -8.902 1.00 71.12 H new ATOM 0 HH22 ARG A 12 12.870 0.059 -10.097 1.00 71.12 H new ATOM 196 N PHE A 13 12.450 -3.179 -3.540 1.00 70.42 N ATOM 197 CA PHE A 13 13.546 -2.371 -3.129 1.00 14.42 C ATOM 198 C PHE A 13 14.236 -1.902 -4.392 1.00 2.44 C ATOM 199 O PHE A 13 14.957 -2.667 -5.037 1.00 42.44 O ATOM 200 CB PHE A 13 14.502 -3.190 -2.244 1.00 13.22 C ATOM 201 CG PHE A 13 15.600 -2.394 -1.603 1.00 72.02 C ATOM 202 CD1 PHE A 13 16.856 -2.314 -2.178 1.00 21.51 C ATOM 203 CD2 PHE A 13 15.373 -1.729 -0.414 1.00 61.32 C ATOM 204 CE1 PHE A 13 17.859 -1.582 -1.579 1.00 12.01 C ATOM 205 CE2 PHE A 13 16.367 -0.996 0.189 1.00 0.43 C ATOM 206 CZ PHE A 13 17.614 -0.923 -0.393 1.00 41.41 C ATOM 0 H PHE A 13 12.617 -4.182 -3.456 1.00 70.42 H new ATOM 0 HA PHE A 13 13.215 -1.518 -2.537 1.00 14.42 H new ATOM 0 HB2 PHE A 13 13.922 -3.679 -1.461 1.00 13.22 H new ATOM 0 HB3 PHE A 13 14.949 -3.979 -2.849 1.00 13.22 H new ATOM 0 HD1 PHE A 13 17.053 -2.830 -3.106 1.00 21.51 H new ATOM 0 HD2 PHE A 13 14.399 -1.786 0.049 1.00 61.32 H new ATOM 0 HE1 PHE A 13 18.835 -1.525 -2.038 1.00 12.01 H new ATOM 0 HE2 PHE A 13 16.171 -0.479 1.117 1.00 0.43 H new ATOM 0 HZ PHE A 13 18.398 -0.350 0.079 1.00 41.41 H new ATOM 216 N VAL A 14 13.894 -0.710 -4.800 1.00 10.34 N ATOM 217 CA VAL A 14 14.433 -0.084 -6.000 1.00 43.23 C ATOM 218 C VAL A 14 15.958 0.003 -5.934 1.00 31.22 C ATOM 219 O VAL A 14 16.665 -0.638 -6.724 1.00 30.40 O ATOM 220 CB VAL A 14 13.823 1.326 -6.235 1.00 11.44 C ATOM 221 CG1 VAL A 14 14.401 1.998 -7.481 1.00 32.44 C ATOM 222 CG2 VAL A 14 12.312 1.263 -6.330 1.00 2.32 C ATOM 0 H VAL A 14 13.220 -0.126 -4.305 1.00 10.34 H new ATOM 0 HA VAL A 14 14.156 -0.715 -6.845 1.00 43.23 H new ATOM 0 HB VAL A 14 14.093 1.932 -5.370 1.00 11.44 H new ATOM 0 HG11 VAL A 14 13.947 2.981 -7.608 1.00 32.44 H new ATOM 0 HG12 VAL A 14 15.480 2.108 -7.368 1.00 32.44 H new ATOM 0 HG13 VAL A 14 14.189 1.385 -8.357 1.00 32.44 H new ATOM 0 HG21 VAL A 14 11.916 2.265 -6.494 1.00 2.32 H new ATOM 0 HG22 VAL A 14 12.026 0.619 -7.162 1.00 2.32 H new ATOM 0 HG23 VAL A 14 11.906 0.860 -5.402 1.00 2.32 H new HETATM 232 N NH2 A 15 16.451 0.795 -5.023 1.00 75.33 N TER 235 NH2 A 15