USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 93 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 2 HIS : no HE2:sc= -2.83! C(o=-2.8!,f=-7.1!) USER MOD Single : A 5 GLN : amide:sc= -1.38 K(o=-1.4,f=-7.4!) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 75:sc= -0.606 USER MOD Single : A 16 SER OG : rot 180:sc= 0.00644 USER MOD ----------------------------------------------------------------- ATOM 8 N HIS A 2 -8.340 -0.432 -4.570 1.00 52.24 N ATOM 9 CA HIS A 2 -7.055 0.192 -4.861 1.00 11.30 C ATOM 10 C HIS A 2 -5.996 -0.247 -3.853 1.00 62.40 C ATOM 11 O HIS A 2 -6.279 -0.391 -2.663 1.00 12.11 O ATOM 12 CB HIS A 2 -7.187 1.716 -4.845 1.00 72.54 C ATOM 13 CG HIS A 2 -5.919 2.424 -4.486 1.00 41.24 C ATOM 14 ND1 HIS A 2 -5.779 3.183 -3.343 1.00 53.45 N ATOM 15 CD2 HIS A 2 -4.728 2.486 -5.125 1.00 42.43 C ATOM 16 CE1 HIS A 2 -4.556 3.682 -3.296 1.00 44.10 C ATOM 17 NE2 HIS A 2 -3.897 3.274 -4.366 1.00 51.15 N ATOM 0 HA HIS A 2 -6.742 -0.128 -5.855 1.00 11.30 H new ATOM 0 HB2 HIS A 2 -7.516 2.054 -5.828 1.00 72.54 H new ATOM 0 HB3 HIS A 2 -7.964 1.997 -4.134 1.00 72.54 H new ATOM 0 HD1 HIS A 2 -6.506 3.335 -2.643 1.00 53.45 H new ATOM 0 HD2 HIS A 2 -4.477 2.005 -6.059 1.00 42.43 H new ATOM 0 HE1 HIS A 2 -4.162 4.316 -2.515 1.00 44.10 H new ATOM 24 N CYS A 3 -4.777 -0.460 -4.336 1.00 72.41 N ATOM 25 CA CYS A 3 -3.678 -0.885 -3.479 1.00 34.11 C ATOM 26 C CYS A 3 -2.353 -0.301 -3.963 1.00 71.50 C ATOM 27 O CYS A 3 -2.151 -0.108 -5.162 1.00 51.35 O ATOM 28 CB CYS A 3 -3.592 -2.412 -3.443 1.00 74.02 C ATOM 29 SG CYS A 3 -5.067 -3.223 -2.749 1.00 63.43 S ATOM 0 H CYS A 3 -4.525 -0.345 -5.318 1.00 72.41 H new ATOM 0 HA CYS A 3 -3.872 -0.515 -2.472 1.00 34.11 H new ATOM 0 HB2 CYS A 3 -3.431 -2.780 -4.456 1.00 74.02 H new ATOM 0 HB3 CYS A 3 -2.721 -2.702 -2.856 1.00 74.02 H new ATOM 33 N ILE A 4 -1.458 -0.022 -3.024 1.00 53.11 N ATOM 34 CA ILE A 4 -0.153 0.538 -3.355 1.00 23.01 C ATOM 35 C ILE A 4 0.934 -0.028 -2.447 1.00 11.41 C ATOM 36 O ILE A 4 0.672 -0.395 -1.303 1.00 11.15 O ATOM 37 CB ILE A 4 -0.154 2.074 -3.239 1.00 63.22 C ATOM 38 CG1 ILE A 4 -0.823 2.509 -1.934 1.00 31.13 C ATOM 39 CG2 ILE A 4 -0.861 2.694 -4.436 1.00 10.33 C ATOM 40 CD1 ILE A 4 -0.691 3.989 -1.650 1.00 71.33 C ATOM 0 H ILE A 4 -1.611 -0.174 -2.027 1.00 53.11 H new ATOM 0 HA ILE A 4 0.057 0.260 -4.388 1.00 23.01 H new ATOM 0 HB ILE A 4 0.878 2.424 -3.229 1.00 63.22 H new ATOM 0 HG12 ILE A 4 -1.881 2.248 -1.973 1.00 31.13 H new ATOM 0 HG13 ILE A 4 -0.387 1.949 -1.107 1.00 31.13 H new ATOM 0 HG21 ILE A 4 -0.854 3.780 -4.340 1.00 10.33 H new ATOM 0 HG22 ILE A 4 -0.345 2.407 -5.352 1.00 10.33 H new ATOM 0 HG23 ILE A 4 -1.891 2.340 -4.474 1.00 10.33 H new ATOM 0 HD11 ILE A 4 -1.189 4.225 -0.709 1.00 71.33 H new ATOM 0 HD12 ILE A 4 0.364 4.253 -1.578 1.00 71.33 H new ATOM 0 HD13 ILE A 4 -1.153 4.557 -2.457 1.00 71.33 H new ATOM 51 N GLN A 5 2.156 -0.094 -2.966 1.00 61.34 N ATOM 52 CA GLN A 5 3.284 -0.614 -2.204 1.00 13.23 C ATOM 53 C GLN A 5 4.234 0.510 -1.802 1.00 63.05 C ATOM 54 O GLN A 5 4.476 1.438 -2.574 1.00 14.12 O ATOM 55 CB GLN A 5 4.037 -1.667 -3.018 1.00 30.02 C ATOM 56 CG GLN A 5 3.547 -3.086 -2.778 1.00 2.42 C ATOM 57 CD GLN A 5 2.359 -3.449 -3.646 1.00 71.31 C ATOM 58 OE1 GLN A 5 1.364 -2.724 -3.690 1.00 60.11 O ATOM 59 NE2 GLN A 5 2.455 -4.576 -4.342 1.00 0.32 N ATOM 0 H GLN A 5 2.390 0.207 -3.912 1.00 61.34 H new ATOM 0 HA GLN A 5 2.894 -1.077 -1.298 1.00 13.23 H new ATOM 0 HB2 GLN A 5 3.940 -1.432 -4.078 1.00 30.02 H new ATOM 0 HB3 GLN A 5 5.098 -1.612 -2.775 1.00 30.02 H new ATOM 0 HG2 GLN A 5 4.361 -3.785 -2.972 1.00 2.42 H new ATOM 0 HG3 GLN A 5 3.273 -3.199 -1.729 1.00 2.42 H new ATOM 0 HE21 GLN A 5 3.298 -5.146 -4.276 1.00 0.32 H new ATOM 0 HE22 GLN A 5 1.686 -4.871 -4.943 1.00 0.32 H new ATOM 66 N VAL A 6 4.770 0.420 -0.589 1.00 63.01 N ATOM 67 CA VAL A 6 5.695 1.428 -0.084 1.00 73.02 C ATOM 68 C VAL A 6 6.692 0.819 0.895 1.00 51.23 C ATOM 69 O VAL A 6 6.456 -0.236 1.484 1.00 1.10 O ATOM 70 CB VAL A 6 4.944 2.578 0.613 1.00 73.12 C ATOM 71 CG1 VAL A 6 4.435 3.582 -0.410 1.00 61.00 C ATOM 72 CG2 VAL A 6 3.798 2.034 1.455 1.00 52.43 C ATOM 0 H VAL A 6 4.579 -0.341 0.063 1.00 63.01 H new ATOM 0 HA VAL A 6 6.233 1.824 -0.945 1.00 73.02 H new ATOM 0 HB VAL A 6 5.639 3.093 1.276 1.00 73.12 H new ATOM 0 HG11 VAL A 6 3.907 4.387 0.102 1.00 61.00 H new ATOM 0 HG12 VAL A 6 5.277 3.995 -0.964 1.00 61.00 H new ATOM 0 HG13 VAL A 6 3.755 3.084 -1.101 1.00 61.00 H new ATOM 0 HG21 VAL A 6 3.279 2.860 1.940 1.00 52.43 H new ATOM 0 HG22 VAL A 6 3.101 1.493 0.815 1.00 52.43 H new ATOM 0 HG23 VAL A 6 4.193 1.358 2.214 1.00 52.43 H new ATOM 82 N PRO A 7 7.835 1.499 1.074 1.00 60.41 N ATOM 83 CA PRO A 7 8.891 1.043 1.983 1.00 51.21 C ATOM 84 C PRO A 7 8.482 1.151 3.448 1.00 44.50 C ATOM 85 O PRO A 7 7.785 2.080 3.856 1.00 11.51 O ATOM 86 CB PRO A 7 10.053 1.994 1.680 1.00 70.31 C ATOM 87 CG PRO A 7 9.405 3.225 1.148 1.00 71.33 C ATOM 88 CD PRO A 7 8.182 2.763 0.404 1.00 21.01 C ATOM 0 HA PRO A 7 9.132 -0.009 1.833 1.00 51.21 H new ATOM 0 HB2 PRO A 7 10.634 2.208 2.577 1.00 70.31 H new ATOM 0 HB3 PRO A 7 10.739 1.561 0.952 1.00 70.31 H new ATOM 0 HG2 PRO A 7 9.136 3.905 1.957 1.00 71.33 H new ATOM 0 HG3 PRO A 7 10.081 3.767 0.488 1.00 71.33 H new ATOM 0 HD2 PRO A 7 7.372 3.489 0.471 1.00 21.01 H new ATOM 0 HD3 PRO A 7 8.389 2.613 -0.656 1.00 21.01 H new ATOM 93 N PRO A 8 8.924 0.179 4.260 1.00 71.03 N ATOM 94 CA PRO A 8 9.752 -0.933 3.785 1.00 71.24 C ATOM 95 C PRO A 8 8.975 -1.896 2.893 1.00 40.23 C ATOM 96 O PRO A 8 7.749 -1.829 2.812 1.00 64.11 O ATOM 97 CB PRO A 8 10.185 -1.632 5.077 1.00 73.14 C ATOM 98 CG PRO A 8 9.122 -1.291 6.065 1.00 72.23 C ATOM 99 CD PRO A 8 8.648 0.089 5.703 1.00 54.20 C ATOM 0 HA PRO A 8 10.584 -0.587 3.172 1.00 71.24 H new ATOM 0 HB2 PRO A 8 10.264 -2.710 4.937 1.00 73.14 H new ATOM 0 HB3 PRO A 8 11.162 -1.281 5.409 1.00 73.14 H new ATOM 0 HG2 PRO A 8 8.303 -2.009 6.021 1.00 72.23 H new ATOM 0 HG3 PRO A 8 9.512 -1.315 7.082 1.00 72.23 H new ATOM 0 HD2 PRO A 8 7.587 0.218 5.918 1.00 54.20 H new ATOM 0 HD3 PRO A 8 9.182 0.857 6.263 1.00 54.20 H new ATOM 104 N MET A 9 9.697 -2.791 2.226 1.00 71.35 N ATOM 105 CA MET A 9 9.074 -3.768 1.341 1.00 50.21 C ATOM 106 C MET A 9 7.800 -4.330 1.964 1.00 22.43 C ATOM 107 O MET A 9 6.817 -4.584 1.267 1.00 4.41 O ATOM 108 CB MET A 9 10.051 -4.906 1.034 1.00 34.11 C ATOM 109 CG MET A 9 10.776 -5.430 2.262 1.00 21.31 C ATOM 110 SD MET A 9 11.789 -6.879 1.903 1.00 4.02 S ATOM 111 CE MET A 9 13.425 -6.248 2.272 1.00 61.51 C ATOM 0 H MET A 9 10.713 -2.860 2.282 1.00 71.35 H new ATOM 0 HA MET A 9 8.811 -3.264 0.411 1.00 50.21 H new ATOM 0 HB2 MET A 9 9.506 -5.726 0.566 1.00 34.11 H new ATOM 0 HB3 MET A 9 10.786 -4.557 0.309 1.00 34.11 H new ATOM 0 HG2 MET A 9 11.408 -4.641 2.670 1.00 21.31 H new ATOM 0 HG3 MET A 9 10.046 -5.683 3.030 1.00 21.31 H new ATOM 0 HE1 MET A 9 14.164 -7.030 2.098 1.00 61.51 H new ATOM 0 HE2 MET A 9 13.640 -5.395 1.628 1.00 61.51 H new ATOM 0 HE3 MET A 9 13.467 -5.934 3.315 1.00 61.51 H new ATOM 119 N ALA A 10 7.824 -4.522 3.279 1.00 34.20 N ATOM 120 CA ALA A 10 6.671 -5.053 3.995 1.00 70.33 C ATOM 121 C ALA A 10 5.750 -3.930 4.463 1.00 5.51 C ATOM 122 O ALA A 10 5.647 -3.657 5.658 1.00 0.24 O ATOM 123 CB ALA A 10 7.124 -5.894 5.179 1.00 50.20 C ATOM 0 H ALA A 10 8.630 -4.318 3.870 1.00 34.20 H new ATOM 0 HA ALA A 10 6.110 -5.686 3.308 1.00 70.33 H new ATOM 0 HB1 ALA A 10 6.252 -6.283 5.704 1.00 50.20 H new ATOM 0 HB2 ALA A 10 7.734 -6.724 4.823 1.00 50.20 H new ATOM 0 HB3 ALA A 10 7.711 -5.278 5.860 1.00 50.20 H new ATOM 129 N THR A 11 5.086 -3.280 3.512 1.00 61.40 N ATOM 130 CA THR A 11 4.177 -2.186 3.828 1.00 12.51 C ATOM 131 C THR A 11 3.257 -1.879 2.651 1.00 34.24 C ATOM 132 O THR A 11 3.649 -1.194 1.707 1.00 2.32 O ATOM 133 CB THR A 11 4.948 -0.907 4.209 1.00 73.34 C ATOM 134 OG1 THR A 11 6.201 -1.252 4.811 1.00 75.53 O ATOM 135 CG2 THR A 11 4.136 -0.052 5.169 1.00 62.01 C ATOM 0 H THR A 11 5.161 -3.493 2.517 1.00 61.40 H new ATOM 0 HA THR A 11 3.578 -2.508 4.680 1.00 12.51 H new ATOM 0 HB THR A 11 5.128 -0.333 3.300 1.00 73.34 H new ATOM 0 HG1 THR A 11 6.822 -1.563 4.119 1.00 75.53 H new ATOM 0 HG21 THR A 11 4.700 0.845 5.424 1.00 62.01 H new ATOM 0 HG22 THR A 11 3.196 0.233 4.697 1.00 62.01 H new ATOM 0 HG23 THR A 11 3.929 -0.620 6.076 1.00 62.01 H new ATOM 143 N GLU A 12 2.032 -2.390 2.715 1.00 22.31 N ATOM 144 CA GLU A 12 1.056 -2.171 1.654 1.00 61.42 C ATOM 145 C GLU A 12 -0.278 -1.703 2.229 1.00 72.45 C ATOM 146 O GLU A 12 -0.684 -2.131 3.311 1.00 71.23 O ATOM 147 CB GLU A 12 0.853 -3.453 0.843 1.00 23.22 C ATOM 148 CG GLU A 12 0.483 -3.203 -0.609 1.00 10.42 C ATOM 149 CD GLU A 12 -0.111 -4.426 -1.279 1.00 62.44 C ATOM 150 OE1 GLU A 12 -1.240 -4.813 -0.913 1.00 62.51 O ATOM 151 OE2 GLU A 12 0.555 -4.998 -2.168 1.00 33.32 O ATOM 0 H GLU A 12 1.692 -2.959 3.490 1.00 22.31 H new ATOM 0 HA GLU A 12 1.442 -1.392 0.997 1.00 61.42 H new ATOM 0 HB2 GLU A 12 1.768 -4.044 0.879 1.00 23.22 H new ATOM 0 HB3 GLU A 12 0.070 -4.049 1.311 1.00 23.22 H new ATOM 0 HG2 GLU A 12 -0.232 -2.382 -0.662 1.00 10.42 H new ATOM 0 HG3 GLU A 12 1.371 -2.888 -1.157 1.00 10.42 H new ATOM 156 N ILE A 13 -0.953 -0.821 1.499 1.00 63.42 N ATOM 157 CA ILE A 13 -2.241 -0.297 1.936 1.00 2.31 C ATOM 158 C ILE A 13 -3.293 -0.441 0.842 1.00 71.20 C ATOM 159 O ILE A 13 -3.102 0.018 -0.284 1.00 71.35 O ATOM 160 CB ILE A 13 -2.137 1.186 2.339 1.00 53.44 C ATOM 161 CG1 ILE A 13 -3.506 1.720 2.765 1.00 71.12 C ATOM 162 CG2 ILE A 13 -1.575 2.009 1.188 1.00 12.33 C ATOM 163 CD1 ILE A 13 -3.428 2.940 3.655 1.00 20.45 C ATOM 0 H ILE A 13 -0.630 -0.455 0.604 1.00 63.42 H new ATOM 0 HA ILE A 13 -2.541 -0.882 2.805 1.00 2.31 H new ATOM 0 HB ILE A 13 -1.457 1.270 3.187 1.00 53.44 H new ATOM 0 HG12 ILE A 13 -4.084 1.966 1.874 1.00 71.12 H new ATOM 0 HG13 ILE A 13 -4.047 0.932 3.289 1.00 71.12 H new ATOM 0 HG21 ILE A 13 -1.507 3.055 1.488 1.00 12.33 H new ATOM 0 HG22 ILE A 13 -0.582 1.641 0.928 1.00 12.33 H new ATOM 0 HG23 ILE A 13 -2.232 1.921 0.323 1.00 12.33 H new ATOM 0 HD11 ILE A 13 -4.435 3.264 3.918 1.00 20.45 H new ATOM 0 HD12 ILE A 13 -2.878 2.693 4.563 1.00 20.45 H new ATOM 0 HD13 ILE A 13 -2.915 3.744 3.127 1.00 20.45 H new ATOM 174 N CYS A 14 -4.408 -1.080 1.182 1.00 43.02 N ATOM 175 CA CYS A 14 -5.493 -1.286 0.231 1.00 55.42 C ATOM 176 C CYS A 14 -6.727 -0.482 0.631 1.00 42.03 C ATOM 177 O CYS A 14 -7.327 -0.726 1.677 1.00 24.23 O ATOM 178 CB CYS A 14 -5.846 -2.771 0.139 1.00 61.02 C ATOM 179 SG CYS A 14 -4.683 -3.753 -0.863 1.00 13.44 S ATOM 0 H CYS A 14 -4.583 -1.464 2.110 1.00 43.02 H new ATOM 0 HA CYS A 14 -5.156 -0.940 -0.746 1.00 55.42 H new ATOM 0 HB2 CYS A 14 -5.883 -3.188 1.146 1.00 61.02 H new ATOM 0 HB3 CYS A 14 -6.846 -2.870 -0.284 1.00 61.02 H new ATOM 183 N PHE A 15 -7.098 0.478 -0.209 1.00 75.50 N ATOM 184 CA PHE A 15 -8.260 1.319 0.057 1.00 62.11 C ATOM 185 C PHE A 15 -9.554 0.522 -0.088 1.00 64.25 C ATOM 186 O PHE A 15 -9.532 -0.659 -0.436 1.00 3.22 O ATOM 187 CB PHE A 15 -8.277 2.518 -0.894 1.00 2.01 C ATOM 188 CG PHE A 15 -7.517 3.705 -0.375 1.00 44.00 C ATOM 189 CD1 PHE A 15 -6.160 3.612 -0.108 1.00 43.31 C ATOM 190 CD2 PHE A 15 -8.159 4.913 -0.155 1.00 45.53 C ATOM 191 CE1 PHE A 15 -5.457 4.702 0.370 1.00 31.21 C ATOM 192 CE2 PHE A 15 -7.461 6.007 0.324 1.00 41.25 C ATOM 193 CZ PHE A 15 -6.109 5.901 0.585 1.00 12.42 C ATOM 0 H PHE A 15 -6.612 0.693 -1.079 1.00 75.50 H new ATOM 0 HA PHE A 15 -8.189 1.679 1.083 1.00 62.11 H new ATOM 0 HB2 PHE A 15 -7.855 2.217 -1.853 1.00 2.01 H new ATOM 0 HB3 PHE A 15 -9.311 2.811 -1.079 1.00 2.01 H new ATOM 0 HD1 PHE A 15 -5.646 2.677 -0.275 1.00 43.31 H new ATOM 0 HD2 PHE A 15 -9.216 5.001 -0.360 1.00 45.53 H new ATOM 0 HE1 PHE A 15 -4.400 4.617 0.575 1.00 31.21 H new ATOM 0 HE2 PHE A 15 -7.973 6.943 0.494 1.00 41.25 H new ATOM 0 HZ PHE A 15 -5.562 6.755 0.957 1.00 12.42 H new ATOM 202 N SER A 16 -10.679 1.177 0.179 1.00 61.12 N ATOM 203 CA SER A 16 -11.982 0.529 0.082 1.00 5.52 C ATOM 204 C SER A 16 -12.507 0.576 -1.349 1.00 52.15 C ATOM 205 O SER A 16 -13.606 0.100 -1.635 1.00 15.45 O ATOM 206 CB SER A 16 -12.981 1.202 1.027 1.00 41.14 C ATOM 207 OG SER A 16 -12.999 2.605 0.833 1.00 53.41 O ATOM 0 H SER A 16 -10.715 2.156 0.464 1.00 61.12 H new ATOM 0 HA SER A 16 -11.864 -0.515 0.373 1.00 5.52 H new ATOM 0 HB2 SER A 16 -13.978 0.795 0.857 1.00 41.14 H new ATOM 0 HB3 SER A 16 -12.717 0.978 2.060 1.00 41.14 H new ATOM 0 HG SER A 16 -13.646 3.012 1.447 1.00 53.41 H new ATOM 212 N ASP A 17 -11.712 1.152 -2.245 1.00 62.34 N ATOM 213 CA ASP A 17 -12.096 1.260 -3.648 1.00 11.41 C ATOM 214 C ASP A 17 -11.155 0.448 -4.533 1.00 3.13 C ATOM 215 O ASP A 17 -10.879 0.823 -5.672 1.00 3.14 O ATOM 216 CB ASP A 17 -12.090 2.725 -4.088 1.00 71.54 C ATOM 217 CG ASP A 17 -10.957 3.514 -3.463 1.00 62.52 C ATOM 218 OD1 ASP A 17 -9.861 2.939 -3.284 1.00 74.50 O ATOM 219 OD2 ASP A 17 -11.164 4.705 -3.154 1.00 13.34 O ATOM 0 H ASP A 17 -10.799 1.551 -2.025 1.00 62.34 H new ATOM 0 HA ASP A 17 -13.104 0.859 -3.755 1.00 11.41 H new ATOM 0 HB2 ASP A 17 -12.007 2.775 -5.174 1.00 71.54 H new ATOM 0 HB3 ASP A 17 -13.041 3.186 -3.819 1.00 71.54 H new