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= 0.0539 (180deg=-0.099) USER MOD Single : A 4 HIS : no HD1:sc= -0.0546 X(o=-0.055,f=-0.055) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 3.020 -2.220 0.098 1.00 32.34 N ATOM 2 CA GLU A 1 2.609 -1.824 -1.230 1.00 24.24 C ATOM 3 C GLU A 1 2.810 -2.990 -2.189 1.00 5.11 C ATOM 4 O GLU A 1 3.134 -4.106 -1.744 1.00 35.03 O ATOM 5 CB GLU A 1 3.375 -0.576 -1.680 1.00 74.44 C ATOM 6 CG GLU A 1 4.882 -0.723 -1.666 1.00 31.20 C ATOM 7 CD GLU A 1 5.573 0.534 -2.105 1.00 24.34 C ATOM 8 OE1 GLU A 1 5.843 1.406 -1.254 1.00 64.01 O ATOM 9 OE2 GLU A 1 5.870 0.673 -3.307 1.00 61.32 O ATOM 0 H1 GLU A 1 3.509 -1.427 0.561 1.00 32.34 H new ATOM 0 H2 GLU A 1 2.183 -2.484 0.656 1.00 32.34 H new ATOM 0 H3 GLU A 1 3.664 -3.034 0.034 1.00 32.34 H new ATOM 0 HA GLU A 1 1.550 -1.564 -1.225 1.00 24.24 H new ATOM 0 HB2 GLU A 1 3.058 -0.315 -2.690 1.00 74.44 H new ATOM 0 HB3 GLU A 1 3.098 0.257 -1.034 1.00 74.44 H new ATOM 0 HG2 GLU A 1 5.211 -0.986 -0.661 1.00 31.20 H new ATOM 0 HG3 GLU A 1 5.172 -1.544 -2.321 1.00 31.20 H new ATOM 16 N CYS A 2 2.606 -2.758 -3.454 1.00 23.51 N ATOM 17 CA CYS A 2 2.740 -3.783 -4.449 1.00 72.33 C ATOM 18 C CYS A 2 3.719 -3.371 -5.535 1.00 42.13 C ATOM 19 O CYS A 2 4.102 -2.203 -5.636 1.00 24.54 O ATOM 20 CB CYS A 2 1.375 -4.102 -5.072 1.00 22.33 C ATOM 21 SG CYS A 2 0.180 -4.902 -3.946 1.00 45.15 S ATOM 0 H CYS A 2 2.340 -1.846 -3.826 1.00 23.51 H new ATOM 0 HA CYS A 2 3.129 -4.675 -3.958 1.00 72.33 H new ATOM 0 HB2 CYS A 2 0.937 -3.176 -5.444 1.00 22.33 H new ATOM 0 HB3 CYS A 2 1.529 -4.751 -5.934 1.00 22.33 H new ATOM 26 N CYS A 3 4.116 -4.335 -6.331 1.00 51.14 N ATOM 27 CA CYS A 3 4.970 -4.120 -7.462 1.00 4.23 C ATOM 28 C CYS A 3 4.134 -4.447 -8.681 1.00 11.10 C ATOM 29 O CYS A 3 3.873 -5.615 -8.974 1.00 73.30 O ATOM 30 CB CYS A 3 6.235 -5.014 -7.364 1.00 63.32 C ATOM 31 SG CYS A 3 5.887 -6.795 -7.056 1.00 32.32 S ATOM 0 H CYS A 3 3.845 -5.310 -6.203 1.00 51.14 H new ATOM 0 HA CYS A 3 5.333 -3.093 -7.513 1.00 4.23 H new ATOM 0 HB2 CYS A 3 6.802 -4.922 -8.290 1.00 63.32 H new ATOM 0 HB3 CYS A 3 6.870 -4.637 -6.563 1.00 63.32 H new ATOM 36 N HIS A 4 3.656 -3.428 -9.365 1.00 21.01 N ATOM 37 CA HIS A 4 2.693 -3.626 -10.440 1.00 22.20 C ATOM 38 C HIS A 4 3.342 -4.142 -11.722 1.00 41.34 C ATOM 39 O HIS A 4 2.671 -4.298 -12.749 1.00 24.32 O ATOM 40 CB HIS A 4 1.855 -2.363 -10.673 1.00 23.25 C ATOM 41 CG HIS A 4 0.571 -2.588 -11.426 1.00 3.03 C ATOM 42 ND1 HIS A 4 -0.534 -3.184 -10.858 1.00 43.41 N ATOM 43 CD2 HIS A 4 0.210 -2.279 -12.689 1.00 53.11 C ATOM 44 CE1 HIS A 4 -1.507 -3.229 -11.729 1.00 3.40 C ATOM 45 NE2 HIS A 4 -1.087 -2.688 -12.845 1.00 14.21 N ATOM 0 H HIS A 4 3.915 -2.455 -9.200 1.00 21.01 H new ATOM 0 HA HIS A 4 2.010 -4.413 -10.119 1.00 22.20 H new ATOM 0 HB2 HIS A 4 1.620 -1.917 -9.707 1.00 23.25 H new ATOM 0 HB3 HIS A 4 2.459 -1.639 -11.220 1.00 23.25 H new ATOM 0 HD2 HIS A 4 0.827 -1.800 -13.435 1.00 53.11 H new ATOM 0 HE1 HIS A 4 -2.490 -3.642 -11.558 1.00 3.40 H new ATOM 0 HE2 HIS A 4 -1.639 -2.587 -13.697 1.00 14.21 H new ATOM 54 N ARG A 5 4.642 -4.412 -11.670 1.00 13.50 N ATOM 55 CA ARG A 5 5.303 -5.118 -12.752 1.00 43.13 C ATOM 56 C ARG A 5 4.676 -6.508 -12.861 1.00 75.50 C ATOM 57 O ARG A 5 4.603 -7.100 -13.940 1.00 21.33 O ATOM 58 CB ARG A 5 6.817 -5.248 -12.503 1.00 50.52 C ATOM 59 CG ARG A 5 7.599 -6.036 -13.575 1.00 45.14 C ATOM 60 CD ARG A 5 7.665 -5.326 -14.940 1.00 44.33 C ATOM 61 NE ARG A 5 6.342 -5.110 -15.560 1.00 23.31 N ATOM 62 CZ ARG A 5 5.994 -3.991 -16.210 1.00 73.24 C ATOM 63 NH1 ARG A 5 6.918 -3.116 -16.574 1.00 13.23 N ATOM 64 NH2 ARG A 5 4.729 -3.780 -16.550 1.00 23.43 N ATOM 0 H ARG A 5 5.252 -4.153 -10.894 1.00 13.50 H new ATOM 0 HA ARG A 5 5.173 -4.557 -13.677 1.00 43.13 H new ATOM 0 HB2 ARG A 5 7.243 -4.247 -12.429 1.00 50.52 H new ATOM 0 HB3 ARG A 5 6.969 -5.731 -11.538 1.00 50.52 H new ATOM 0 HG2 ARG A 5 8.614 -6.211 -13.217 1.00 45.14 H new ATOM 0 HG3 ARG A 5 7.134 -7.013 -13.706 1.00 45.14 H new ATOM 0 HD2 ARG A 5 8.160 -4.363 -14.815 1.00 44.33 H new ATOM 0 HD3 ARG A 5 8.282 -5.916 -15.617 1.00 44.33 H new ATOM 0 HE ARG A 5 5.652 -5.858 -15.489 1.00 23.31 H new ATOM 0 HH11 ARG A 5 7.900 -3.292 -16.360 1.00 13.23 H new ATOM 0 HH12 ARG A 5 6.648 -2.266 -17.069 1.00 13.23 H new ATOM 0 HH21 ARG A 5 4.016 -4.471 -16.317 1.00 23.43 H new ATOM 0 HH22 ARG A 5 4.469 -2.927 -17.045 1.00 23.43 H new ATOM 78 N GLN A 6 4.198 -6.997 -11.745 1.00 24.23 N ATOM 79 CA GLN A 6 3.523 -8.257 -11.673 1.00 63.42 C ATOM 80 C GLN A 6 2.143 -8.038 -11.082 1.00 23.11 C ATOM 81 O GLN A 6 1.833 -6.938 -10.604 1.00 34.12 O ATOM 82 CB GLN A 6 4.317 -9.238 -10.814 1.00 25.21 C ATOM 83 CG GLN A 6 5.691 -9.554 -11.368 1.00 34.01 C ATOM 84 CD GLN A 6 6.444 -10.571 -10.548 1.00 5.14 C ATOM 85 OE1 GLN A 6 6.276 -10.678 -9.334 1.00 70.01 O ATOM 86 NE2 GLN A 6 7.272 -11.334 -11.206 1.00 52.20 N ATOM 0 H GLN A 6 4.271 -6.518 -10.848 1.00 24.23 H new ATOM 0 HA GLN A 6 3.432 -8.681 -12.673 1.00 63.42 H new ATOM 0 HB2 GLN A 6 4.425 -8.825 -9.811 1.00 25.21 H new ATOM 0 HB3 GLN A 6 3.751 -10.165 -10.718 1.00 25.21 H new ATOM 0 HG2 GLN A 6 5.588 -9.924 -12.388 1.00 34.01 H new ATOM 0 HG3 GLN A 6 6.275 -8.635 -11.420 1.00 34.01 H new ATOM 0 HE21 GLN A 6 7.384 -11.215 -12.213 1.00 52.20 H new ATOM 0 HE22 GLN A 6 7.807 -12.049 -10.714 1.00 52.20 H new ATOM 95 N LEU A 7 1.317 -9.045 -11.141 1.00 3.42 N ATOM 96 CA LEU A 7 0.003 -8.989 -10.561 1.00 25.22 C ATOM 97 C LEU A 7 0.200 -9.244 -9.074 1.00 52.34 C ATOM 98 O LEU A 7 -0.390 -8.583 -8.225 1.00 22.30 O ATOM 99 CB LEU A 7 -0.884 -10.086 -11.212 1.00 24.31 C ATOM 100 CG LEU A 7 -2.426 -9.958 -11.117 1.00 15.13 C ATOM 101 CD1 LEU A 7 -2.949 -10.015 -9.689 1.00 43.32 C ATOM 102 CD2 LEU A 7 -2.895 -8.698 -11.816 1.00 2.31 C ATOM 0 H LEU A 7 1.537 -9.932 -11.595 1.00 3.42 H new ATOM 0 HA LEU A 7 -0.493 -8.032 -10.723 1.00 25.22 H new ATOM 0 HB2 LEU A 7 -0.622 -10.137 -12.269 1.00 24.31 H new ATOM 0 HB3 LEU A 7 -0.605 -11.042 -10.768 1.00 24.31 H new ATOM 0 HG LEU A 7 -2.843 -10.827 -11.625 1.00 15.13 H new ATOM 0 HD11 LEU A 7 -4.035 -9.920 -9.695 1.00 43.32 H new ATOM 0 HD12 LEU A 7 -2.671 -10.967 -9.237 1.00 43.32 H new ATOM 0 HD13 LEU A 7 -2.516 -9.199 -9.110 1.00 43.32 H new ATOM 0 HD21 LEU A 7 -3.980 -8.622 -11.741 1.00 2.31 H new ATOM 0 HD22 LEU A 7 -2.437 -7.828 -11.345 1.00 2.31 H new ATOM 0 HD23 LEU A 7 -2.606 -8.736 -12.866 1.00 2.31 H new ATOM 114 N LEU A 8 1.093 -10.176 -8.791 1.00 20.22 N ATOM 115 CA LEU A 8 1.464 -10.551 -7.447 1.00 60.44 C ATOM 116 C LEU A 8 2.214 -9.361 -6.810 1.00 15.23 C ATOM 117 O LEU A 8 2.844 -8.578 -7.516 1.00 12.50 O ATOM 118 CB LEU A 8 2.320 -11.853 -7.540 1.00 63.23 C ATOM 119 CG LEU A 8 2.664 -12.631 -6.248 1.00 12.00 C ATOM 120 CD1 LEU A 8 3.813 -12.006 -5.486 1.00 65.03 C ATOM 121 CD2 LEU A 8 1.439 -12.749 -5.358 1.00 50.34 C ATOM 0 H LEU A 8 1.589 -10.703 -9.510 1.00 20.22 H new ATOM 0 HA LEU A 8 0.607 -10.768 -6.810 1.00 60.44 H new ATOM 0 HB2 LEU A 8 1.798 -12.540 -8.206 1.00 63.23 H new ATOM 0 HB3 LEU A 8 3.261 -11.592 -8.025 1.00 63.23 H new ATOM 0 HG LEU A 8 2.985 -13.628 -6.550 1.00 12.00 H new ATOM 0 HD11 LEU A 8 4.014 -12.590 -4.588 1.00 65.03 H new ATOM 0 HD12 LEU A 8 4.702 -11.991 -6.116 1.00 65.03 H new ATOM 0 HD13 LEU A 8 3.551 -10.986 -5.204 1.00 65.03 H new ATOM 0 HD21 LEU A 8 1.698 -13.299 -4.453 1.00 50.34 H new ATOM 0 HD22 LEU A 8 1.087 -11.753 -5.089 1.00 50.34 H new ATOM 0 HD23 LEU A 8 0.651 -13.280 -5.892 1.00 50.34 H new ATOM 133 N CYS A 9 2.168 -9.235 -5.509 1.00 42.42 N ATOM 134 CA CYS A 9 2.722 -8.072 -4.862 1.00 33.21 C ATOM 135 C CYS A 9 4.019 -8.372 -4.141 1.00 14.15 C ATOM 136 O CYS A 9 4.218 -9.456 -3.596 1.00 63.35 O ATOM 137 CB CYS A 9 1.725 -7.491 -3.852 1.00 33.03 C ATOM 138 SG CYS A 9 0.186 -6.837 -4.566 1.00 52.51 S ATOM 0 H CYS A 9 1.754 -9.921 -4.877 1.00 42.42 H new ATOM 0 HA CYS A 9 2.927 -7.350 -5.653 1.00 33.21 H new ATOM 0 HB2 CYS A 9 1.470 -8.267 -3.131 1.00 33.03 H new ATOM 0 HB3 CYS A 9 2.218 -6.691 -3.299 1.00 33.03 H new ATOM 143 N CYS A 10 4.909 -7.419 -4.188 1.00 33.14 N ATOM 144 CA CYS A 10 6.141 -7.456 -3.461 1.00 14.15 C ATOM 145 C CYS A 10 5.881 -6.635 -2.228 1.00 75.31 C ATOM 146 O CYS A 10 5.761 -5.409 -2.320 1.00 15.00 O ATOM 147 CB CYS A 10 7.267 -6.800 -4.299 1.00 1.10 C ATOM 148 SG CYS A 10 7.484 -7.488 -5.992 1.00 44.25 S ATOM 0 H CYS A 10 4.791 -6.575 -4.748 1.00 33.14 H new ATOM 0 HA CYS A 10 6.455 -8.473 -3.227 1.00 14.15 H new ATOM 0 HB2 CYS A 10 7.062 -5.733 -4.381 1.00 1.10 H new ATOM 0 HB3 CYS A 10 8.208 -6.903 -3.758 1.00 1.10 H new ATOM 153 N LEU A 11 5.706 -7.289 -1.101 1.00 15.30 N ATOM 154 CA LEU A 11 5.320 -6.598 0.110 1.00 14.44 C ATOM 155 C LEU A 11 6.455 -5.818 0.686 1.00 5.22 C ATOM 156 O LEU A 11 7.331 -6.361 1.351 1.00 33.45 O ATOM 157 CB LEU A 11 4.721 -7.526 1.185 1.00 4.13 C ATOM 158 CG LEU A 11 3.334 -8.145 0.916 1.00 1.43 C ATOM 159 CD1 LEU A 11 3.365 -9.144 -0.223 1.00 74.53 C ATOM 160 CD2 LEU A 11 2.793 -8.795 2.181 1.00 51.11 C ATOM 0 H LEU A 11 5.825 -8.297 -0.997 1.00 15.30 H new ATOM 0 HA LEU A 11 4.531 -5.910 -0.194 1.00 14.44 H new ATOM 0 HB2 LEU A 11 5.424 -8.342 1.351 1.00 4.13 H new ATOM 0 HB3 LEU A 11 4.660 -6.963 2.116 1.00 4.13 H new ATOM 0 HG LEU A 11 2.668 -7.336 0.616 1.00 1.43 H new ATOM 0 HD11 LEU A 11 2.366 -9.553 -0.375 1.00 74.53 H new ATOM 0 HD12 LEU A 11 3.696 -8.646 -1.134 1.00 74.53 H new ATOM 0 HD13 LEU A 11 4.055 -9.952 0.020 1.00 74.53 H new ATOM 0 HD21 LEU A 11 1.814 -9.228 1.977 1.00 51.11 H new ATOM 0 HD22 LEU A 11 3.476 -9.579 2.508 1.00 51.11 H new ATOM 0 HD23 LEU A 11 2.702 -8.044 2.966 1.00 51.11 H new ATOM 172 N ARG A 12 6.459 -4.554 0.401 1.00 42.11 N ATOM 173 CA ARG A 12 7.427 -3.678 0.953 1.00 54.23 C ATOM 174 C ARG A 12 6.791 -3.102 2.181 1.00 72.11 C ATOM 175 O ARG A 12 5.731 -2.482 2.084 1.00 74.11 O ATOM 176 CB ARG A 12 7.800 -2.571 -0.074 1.00 43.44 C ATOM 177 CG ARG A 12 9.028 -1.701 0.275 1.00 10.30 C ATOM 178 CD ARG A 12 8.801 -0.711 1.421 1.00 20.01 C ATOM 179 NE ARG A 12 7.843 0.356 1.082 1.00 2.52 N ATOM 180 CZ ARG A 12 8.090 1.668 1.227 1.00 31.33 C ATOM 181 NH1 ARG A 12 9.079 2.088 1.999 1.00 15.14 N ATOM 182 NH2 ARG A 12 7.287 2.548 0.655 1.00 70.43 N ATOM 0 H ARG A 12 5.788 -4.106 -0.222 1.00 42.11 H new ATOM 0 HA ARG A 12 8.357 -4.190 1.199 1.00 54.23 H new ATOM 0 HB2 ARG A 12 7.980 -3.045 -1.039 1.00 43.44 H new ATOM 0 HB3 ARG A 12 6.939 -1.914 -0.197 1.00 43.44 H new ATOM 0 HG2 ARG A 12 9.859 -2.356 0.537 1.00 10.30 H new ATOM 0 HG3 ARG A 12 9.328 -1.146 -0.614 1.00 10.30 H new ATOM 0 HD2 ARG A 12 8.438 -1.253 2.295 1.00 20.01 H new ATOM 0 HD3 ARG A 12 9.754 -0.261 1.698 1.00 20.01 H new ATOM 0 HE ARG A 12 6.933 0.080 0.713 1.00 2.52 H new ATOM 0 HH11 ARG A 12 9.663 1.413 2.492 1.00 15.14 H new ATOM 0 HH12 ARG A 12 9.257 3.087 2.101 1.00 15.14 H new ATOM 0 HH21 ARG A 12 6.487 2.229 0.109 1.00 70.43 H new ATOM 0 HH22 ARG A 12 7.467 3.546 0.760 1.00 70.43 H new ATOM 196 N PHE A 13 7.362 -3.377 3.331 1.00 5.35 N ATOM 197 CA PHE A 13 6.853 -2.826 4.558 1.00 3.54 C ATOM 198 C PHE A 13 7.146 -1.340 4.576 1.00 54.32 C ATOM 199 O PHE A 13 8.283 -0.918 4.803 1.00 43.24 O ATOM 200 CB PHE A 13 7.436 -3.538 5.788 1.00 44.24 C ATOM 201 CG PHE A 13 6.850 -3.063 7.091 1.00 10.32 C ATOM 202 CD1 PHE A 13 7.584 -2.266 7.951 1.00 34.20 C ATOM 203 CD2 PHE A 13 5.558 -3.408 7.446 1.00 44.32 C ATOM 204 CE1 PHE A 13 7.040 -1.823 9.140 1.00 63.00 C ATOM 205 CE2 PHE A 13 5.012 -2.970 8.632 1.00 74.41 C ATOM 206 CZ PHE A 13 5.752 -2.177 9.482 1.00 2.03 C ATOM 0 H PHE A 13 8.178 -3.979 3.439 1.00 5.35 H new ATOM 0 HA PHE A 13 5.775 -2.982 4.605 1.00 3.54 H new ATOM 0 HB2 PHE A 13 7.266 -4.610 5.692 1.00 44.24 H new ATOM 0 HB3 PHE A 13 8.515 -3.387 5.808 1.00 44.24 H new ATOM 0 HD1 PHE A 13 8.594 -1.987 7.689 1.00 34.20 H new ATOM 0 HD2 PHE A 13 4.971 -4.028 6.785 1.00 44.32 H new ATOM 0 HE1 PHE A 13 7.623 -1.200 9.802 1.00 63.00 H new ATOM 0 HE2 PHE A 13 4.003 -3.248 8.896 1.00 74.41 H new ATOM 0 HZ PHE A 13 5.325 -1.834 10.413 1.00 2.03 H new ATOM 216 N VAL A 14 6.140 -0.586 4.256 1.00 23.20 N ATOM 217 CA VAL A 14 6.218 0.844 4.137 1.00 61.31 C ATOM 218 C VAL A 14 6.388 1.483 5.516 1.00 13.14 C ATOM 219 O VAL A 14 5.479 1.428 6.360 1.00 11.42 O ATOM 220 CB VAL A 14 4.959 1.408 3.431 1.00 62.31 C ATOM 221 CG1 VAL A 14 5.032 2.911 3.272 1.00 33.31 C ATOM 222 CG2 VAL A 14 4.729 0.738 2.082 1.00 35.43 C ATOM 0 H VAL A 14 5.210 -0.958 4.063 1.00 23.20 H new ATOM 0 HA VAL A 14 7.088 1.090 3.528 1.00 61.31 H new ATOM 0 HB VAL A 14 4.108 1.181 4.073 1.00 62.31 H new ATOM 0 HG11 VAL A 14 4.131 3.268 2.773 1.00 33.31 H new ATOM 0 HG12 VAL A 14 5.112 3.377 4.254 1.00 33.31 H new ATOM 0 HG13 VAL A 14 5.906 3.172 2.674 1.00 33.31 H new ATOM 0 HG21 VAL A 14 3.838 1.157 1.615 1.00 35.43 H new ATOM 0 HG22 VAL A 14 5.592 0.910 1.438 1.00 35.43 H new ATOM 0 HG23 VAL A 14 4.592 -0.334 2.227 1.00 35.43 H new HETATM 232 N NH2 A 15 7.548 2.025 5.764 1.00 11.14 N TER 235 NH2 A 15