USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=2 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+ 138:sc= 0.0106 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.182 X(o=-0.18,f=-0.16) USER MOD Single : A 6 GLN :FLIP amide:sc= -0.0419 F(o=-1.1!,f=-0.042) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 2.956 -3.028 0.199 1.00 32.02 N ATOM 2 CA GLU A 1 3.476 -2.567 -1.077 1.00 21.03 C ATOM 3 C GLU A 1 3.197 -3.572 -2.188 1.00 32.32 C ATOM 4 O GLU A 1 3.293 -4.790 -1.992 1.00 73.30 O ATOM 5 CB GLU A 1 4.980 -2.233 -0.973 1.00 61.21 C ATOM 6 CG GLU A 1 5.639 -1.850 -2.298 1.00 54.44 C ATOM 7 CD GLU A 1 7.019 -1.282 -2.131 1.00 73.12 C ATOM 8 OE1 GLU A 1 7.872 -1.929 -1.522 1.00 23.33 O ATOM 9 OE2 GLU A 1 7.274 -0.159 -2.622 1.00 44.52 O ATOM 0 H1 GLU A 1 3.649 -2.828 0.949 1.00 32.02 H new ATOM 0 H2 GLU A 1 2.065 -2.534 0.410 1.00 32.02 H new ATOM 0 H3 GLU A 1 2.781 -4.052 0.153 1.00 32.02 H new ATOM 0 HA GLU A 1 2.952 -1.648 -1.339 1.00 21.03 H new ATOM 0 HB2 GLU A 1 5.109 -1.412 -0.267 1.00 61.21 H new ATOM 0 HB3 GLU A 1 5.502 -3.095 -0.558 1.00 61.21 H new ATOM 0 HG2 GLU A 1 5.691 -2.731 -2.938 1.00 54.44 H new ATOM 0 HG3 GLU A 1 5.012 -1.120 -2.810 1.00 54.44 H new ATOM 16 N CYS A 2 2.819 -3.063 -3.320 1.00 31.52 N ATOM 17 CA CYS A 2 2.558 -3.871 -4.466 1.00 74.41 C ATOM 18 C CYS A 2 3.437 -3.428 -5.597 1.00 42.12 C ATOM 19 O CYS A 2 3.871 -2.273 -5.640 1.00 21.11 O ATOM 20 CB CYS A 2 1.093 -3.795 -4.887 1.00 51.23 C ATOM 21 SG CYS A 2 -0.097 -4.427 -3.650 1.00 52.41 S ATOM 0 H CYS A 2 2.682 -2.064 -3.474 1.00 31.52 H new ATOM 0 HA CYS A 2 2.775 -4.908 -4.208 1.00 74.41 H new ATOM 0 HB2 CYS A 2 0.847 -2.757 -5.109 1.00 51.23 H new ATOM 0 HB3 CYS A 2 0.966 -4.357 -5.812 1.00 51.23 H new ATOM 26 N CYS A 3 3.702 -4.322 -6.497 1.00 23.04 N ATOM 27 CA CYS A 3 4.523 -4.045 -7.630 1.00 75.31 C ATOM 28 C CYS A 3 3.765 -4.438 -8.881 1.00 62.44 C ATOM 29 O CYS A 3 3.538 -5.617 -9.134 1.00 60.10 O ATOM 30 CB CYS A 3 5.858 -4.798 -7.489 1.00 23.43 C ATOM 31 SG CYS A 3 5.687 -6.560 -6.997 1.00 41.14 S ATOM 0 H CYS A 3 3.348 -5.278 -6.464 1.00 23.04 H new ATOM 0 HA CYS A 3 4.758 -2.983 -7.698 1.00 75.31 H new ATOM 0 HB2 CYS A 3 6.391 -4.749 -8.438 1.00 23.43 H new ATOM 0 HB3 CYS A 3 6.474 -4.285 -6.750 1.00 23.43 H new ATOM 36 N HIS A 4 3.354 -3.456 -9.661 1.00 63.40 N ATOM 37 CA HIS A 4 2.515 -3.707 -10.824 1.00 43.23 C ATOM 38 C HIS A 4 3.349 -4.186 -12.030 1.00 54.24 C ATOM 39 O HIS A 4 2.835 -4.382 -13.142 1.00 44.44 O ATOM 40 CB HIS A 4 1.625 -2.490 -11.158 1.00 10.02 C ATOM 41 CG HIS A 4 0.543 -2.803 -12.149 1.00 61.24 C ATOM 42 ND1 HIS A 4 0.320 -2.075 -13.282 1.00 70.41 N ATOM 43 CD2 HIS A 4 -0.360 -3.807 -12.169 1.00 63.45 C ATOM 44 CE1 HIS A 4 -0.662 -2.615 -13.961 1.00 23.11 C ATOM 45 NE2 HIS A 4 -1.091 -3.672 -13.310 1.00 1.14 N ATOM 0 H HIS A 4 3.587 -2.474 -9.512 1.00 63.40 H new ATOM 0 HA HIS A 4 1.837 -4.523 -10.574 1.00 43.23 H new ATOM 0 HB2 HIS A 4 1.171 -2.117 -10.240 1.00 10.02 H new ATOM 0 HB3 HIS A 4 2.250 -1.689 -11.553 1.00 10.02 H new ATOM 0 HD2 HIS A 4 -0.480 -4.575 -11.419 1.00 63.45 H new ATOM 0 HE1 HIS A 4 -1.053 -2.251 -14.900 1.00 23.11 H new ATOM 0 HE2 HIS A 4 -1.846 -4.289 -13.609 1.00 1.14 H new ATOM 54 N ARG A 5 4.640 -4.398 -11.791 1.00 35.41 N ATOM 55 CA ARG A 5 5.508 -5.057 -12.762 1.00 4.33 C ATOM 56 C ARG A 5 5.096 -6.538 -12.847 1.00 33.13 C ATOM 57 O ARG A 5 5.464 -7.271 -13.774 1.00 54.21 O ATOM 58 CB ARG A 5 6.988 -4.970 -12.336 1.00 13.23 C ATOM 59 CG ARG A 5 7.316 -5.676 -11.012 1.00 33.35 C ATOM 60 CD ARG A 5 8.816 -5.765 -10.779 1.00 13.41 C ATOM 61 NE ARG A 5 9.466 -6.436 -11.907 1.00 21.21 N ATOM 62 CZ ARG A 5 10.458 -7.326 -11.852 1.00 15.30 C ATOM 63 NH1 ARG A 5 10.964 -7.735 -10.705 1.00 51.31 N ATOM 64 NH2 ARG A 5 10.913 -7.823 -12.987 1.00 44.34 N ATOM 0 H ARG A 5 5.110 -4.121 -10.929 1.00 35.41 H new ATOM 0 HA ARG A 5 5.402 -4.562 -13.727 1.00 4.33 H new ATOM 0 HB2 ARG A 5 7.605 -5.401 -13.125 1.00 13.23 H new ATOM 0 HB3 ARG A 5 7.267 -3.920 -12.251 1.00 13.23 H new ATOM 0 HG2 ARG A 5 6.851 -5.137 -10.187 1.00 33.35 H new ATOM 0 HG3 ARG A 5 6.889 -6.679 -11.019 1.00 33.35 H new ATOM 0 HD2 ARG A 5 9.231 -4.765 -10.653 1.00 13.41 H new ATOM 0 HD3 ARG A 5 9.016 -6.312 -9.857 1.00 13.41 H new ATOM 0 HE ARG A 5 9.122 -6.196 -12.837 1.00 21.21 H new ATOM 0 HH11 ARG A 5 10.597 -7.369 -9.826 1.00 51.31 H new ATOM 0 HH12 ARG A 5 11.723 -8.417 -10.696 1.00 51.31 H new ATOM 0 HH21 ARG A 5 10.507 -7.525 -13.874 1.00 44.34 H new ATOM 0 HH22 ARG A 5 11.671 -8.505 -12.977 1.00 44.34 H new ATOM 78 N GLN A 6 4.346 -6.947 -11.844 1.00 4.25 N ATOM 79 CA GLN A 6 3.830 -8.271 -11.675 1.00 53.22 C ATOM 80 C GLN A 6 2.385 -8.127 -11.218 1.00 72.13 C ATOM 81 O GLN A 6 1.903 -6.999 -11.048 1.00 31.44 O ATOM 82 CB GLN A 6 4.676 -9.006 -10.621 1.00 72.32 C ATOM 83 CG GLN A 6 6.125 -9.214 -11.055 1.00 20.40 C ATOM 84 CD GLN A 6 7.050 -9.652 -9.940 1.00 61.40 C ATOM 85 OE1 GLN A 6 6.796 -9.203 -8.743 1.00 41.11 O flip ATOM 86 NE2 GLN A 6 8.026 -10.369 -10.173 1.00 70.02 N flip ATOM 0 H GLN A 6 4.070 -6.321 -11.087 1.00 4.25 H new ATOM 0 HA GLN A 6 3.871 -8.848 -12.599 1.00 53.22 H new ATOM 0 HB2 GLN A 6 4.660 -8.439 -9.690 1.00 72.32 H new ATOM 0 HB3 GLN A 6 4.223 -9.975 -10.411 1.00 72.32 H new ATOM 0 HG2 GLN A 6 6.151 -9.961 -11.848 1.00 20.40 H new ATOM 0 HG3 GLN A 6 6.502 -8.284 -11.481 1.00 20.40 H new ATOM 0 HE21 GLN A 6 8.198 -10.705 -11.121 1.00 70.02 H new ATOM 0 HE22 GLN A 6 8.662 -10.627 -9.418 1.00 70.02 H new ATOM 95 N LEU A 7 1.710 -9.220 -11.018 1.00 41.33 N ATOM 96 CA LEU A 7 0.329 -9.191 -10.592 1.00 24.43 C ATOM 97 C LEU A 7 0.309 -9.221 -9.078 1.00 4.02 C ATOM 98 O LEU A 7 -0.527 -8.580 -8.422 1.00 70.11 O ATOM 99 CB LEU A 7 -0.395 -10.414 -11.150 1.00 13.04 C ATOM 100 CG LEU A 7 -1.902 -10.494 -10.916 1.00 62.10 C ATOM 101 CD1 LEU A 7 -2.617 -9.314 -11.566 1.00 50.45 C ATOM 102 CD2 LEU A 7 -2.442 -11.808 -11.452 1.00 45.45 C ATOM 0 H LEU A 7 2.093 -10.157 -11.143 1.00 41.33 H new ATOM 0 HA LEU A 7 -0.171 -8.293 -10.955 1.00 24.43 H new ATOM 0 HB2 LEU A 7 -0.217 -10.452 -12.225 1.00 13.04 H new ATOM 0 HB3 LEU A 7 0.063 -11.304 -10.719 1.00 13.04 H new ATOM 0 HG LEU A 7 -2.089 -10.449 -9.843 1.00 62.10 H new ATOM 0 HD11 LEU A 7 -3.689 -9.394 -11.385 1.00 50.45 H new ATOM 0 HD12 LEU A 7 -2.245 -8.383 -11.138 1.00 50.45 H new ATOM 0 HD13 LEU A 7 -2.429 -9.321 -12.640 1.00 50.45 H new ATOM 0 HD21 LEU A 7 -3.517 -11.856 -11.281 1.00 45.45 H new ATOM 0 HD22 LEU A 7 -2.241 -11.875 -12.521 1.00 45.45 H new ATOM 0 HD23 LEU A 7 -1.955 -12.638 -10.939 1.00 45.45 H new ATOM 114 N LEU A 8 1.262 -9.938 -8.548 1.00 22.25 N ATOM 115 CA LEU A 8 1.469 -10.110 -7.135 1.00 33.42 C ATOM 116 C LEU A 8 1.914 -8.780 -6.495 1.00 43.21 C ATOM 117 O LEU A 8 2.358 -7.855 -7.183 1.00 11.43 O ATOM 118 CB LEU A 8 2.576 -11.169 -6.946 1.00 62.53 C ATOM 119 CG LEU A 8 2.925 -11.573 -5.514 1.00 3.35 C ATOM 120 CD1 LEU A 8 1.774 -12.313 -4.871 1.00 30.24 C ATOM 121 CD2 LEU A 8 4.193 -12.405 -5.488 1.00 25.23 C ATOM 0 H LEU A 8 1.946 -10.441 -9.114 1.00 22.25 H new ATOM 0 HA LEU A 8 0.543 -10.428 -6.657 1.00 33.42 H new ATOM 0 HB2 LEU A 8 2.278 -12.068 -7.487 1.00 62.53 H new ATOM 0 HB3 LEU A 8 3.483 -10.797 -7.422 1.00 62.53 H new ATOM 0 HG LEU A 8 3.105 -10.667 -4.935 1.00 3.35 H new ATOM 0 HD11 LEU A 8 2.044 -12.591 -3.852 1.00 30.24 H new ATOM 0 HD12 LEU A 8 0.894 -11.670 -4.850 1.00 30.24 H new ATOM 0 HD13 LEU A 8 1.553 -13.212 -5.446 1.00 30.24 H new ATOM 0 HD21 LEU A 8 4.425 -12.683 -4.460 1.00 25.23 H new ATOM 0 HD22 LEU A 8 4.049 -13.306 -6.084 1.00 25.23 H new ATOM 0 HD23 LEU A 8 5.018 -11.825 -5.902 1.00 25.23 H new ATOM 133 N CYS A 9 1.817 -8.701 -5.202 1.00 74.53 N ATOM 134 CA CYS A 9 2.304 -7.566 -4.484 1.00 74.11 C ATOM 135 C CYS A 9 3.557 -7.990 -3.798 1.00 22.52 C ATOM 136 O CYS A 9 3.587 -9.024 -3.130 1.00 15.02 O ATOM 137 CB CYS A 9 1.299 -7.085 -3.434 1.00 52.02 C ATOM 138 SG CYS A 9 -0.247 -6.404 -4.102 1.00 43.04 S ATOM 0 H CYS A 9 1.397 -9.423 -4.616 1.00 74.53 H new ATOM 0 HA CYS A 9 2.473 -6.742 -5.177 1.00 74.11 H new ATOM 0 HB2 CYS A 9 1.056 -7.920 -2.777 1.00 52.02 H new ATOM 0 HB3 CYS A 9 1.777 -6.323 -2.818 1.00 52.02 H new ATOM 143 N CYS A 10 4.594 -7.252 -4.010 1.00 70.12 N ATOM 144 CA CYS A 10 5.860 -7.584 -3.456 1.00 24.13 C ATOM 145 C CYS A 10 6.448 -6.357 -2.831 1.00 43.03 C ATOM 146 O CYS A 10 6.126 -5.233 -3.247 1.00 35.02 O ATOM 147 CB CYS A 10 6.803 -8.120 -4.554 1.00 1.14 C ATOM 148 SG CYS A 10 7.319 -6.890 -5.828 1.00 3.53 S ATOM 0 H CYS A 10 4.586 -6.401 -4.573 1.00 70.12 H new ATOM 0 HA CYS A 10 5.736 -8.362 -2.703 1.00 24.13 H new ATOM 0 HB2 CYS A 10 7.698 -8.520 -4.077 1.00 1.14 H new ATOM 0 HB3 CYS A 10 6.311 -8.953 -5.056 1.00 1.14 H new ATOM 153 N LEU A 11 7.244 -6.554 -1.819 1.00 60.21 N ATOM 154 CA LEU A 11 7.962 -5.480 -1.207 1.00 43.21 C ATOM 155 C LEU A 11 9.098 -5.193 -2.143 1.00 34.21 C ATOM 156 O LEU A 11 9.908 -6.088 -2.437 1.00 44.31 O ATOM 157 CB LEU A 11 8.495 -5.917 0.167 1.00 5.13 C ATOM 158 CG LEU A 11 8.971 -4.811 1.148 1.00 32.51 C ATOM 159 CD1 LEU A 11 10.266 -4.141 0.697 1.00 52.40 C ATOM 160 CD2 LEU A 11 7.878 -3.771 1.339 1.00 62.24 C ATOM 0 H LEU A 11 7.412 -7.467 -1.396 1.00 60.21 H new ATOM 0 HA LEU A 11 7.336 -4.603 -1.042 1.00 43.21 H new ATOM 0 HB2 LEU A 11 7.711 -6.489 0.663 1.00 5.13 H new ATOM 0 HB3 LEU A 11 9.330 -6.598 0.001 1.00 5.13 H new ATOM 0 HG LEU A 11 9.181 -5.299 2.100 1.00 32.51 H new ATOM 0 HD11 LEU A 11 10.551 -3.377 1.420 1.00 52.40 H new ATOM 0 HD12 LEU A 11 11.057 -4.888 0.627 1.00 52.40 H new ATOM 0 HD13 LEU A 11 10.116 -3.679 -0.279 1.00 52.40 H new ATOM 0 HD21 LEU A 11 8.225 -3.001 2.029 1.00 62.24 H new ATOM 0 HD22 LEU A 11 7.637 -3.316 0.378 1.00 62.24 H new ATOM 0 HD23 LEU A 11 6.988 -4.250 1.747 1.00 62.24 H new ATOM 172 N ARG A 12 9.169 -4.006 -2.616 1.00 50.12 N ATOM 173 CA ARG A 12 10.136 -3.672 -3.588 1.00 23.41 C ATOM 174 C ARG A 12 11.260 -2.857 -2.991 1.00 64.01 C ATOM 175 O ARG A 12 11.083 -1.697 -2.610 1.00 42.20 O ATOM 176 CB ARG A 12 9.489 -2.966 -4.789 1.00 32.53 C ATOM 177 CG ARG A 12 10.473 -2.440 -5.827 1.00 3.24 C ATOM 178 CD ARG A 12 11.335 -3.544 -6.412 1.00 70.03 C ATOM 179 NE ARG A 12 12.327 -2.996 -7.334 1.00 3.31 N ATOM 180 CZ ARG A 12 13.202 -3.698 -8.064 1.00 52.15 C ATOM 181 NH1 ARG A 12 13.286 -5.021 -7.947 1.00 33.32 N ATOM 182 NH2 ARG A 12 13.985 -3.052 -8.904 1.00 52.42 N ATOM 0 H ARG A 12 8.557 -3.238 -2.339 1.00 50.12 H new ATOM 0 HA ARG A 12 10.577 -4.599 -3.955 1.00 23.41 H new ATOM 0 HB2 ARG A 12 8.806 -3.661 -5.276 1.00 32.53 H new ATOM 0 HB3 ARG A 12 8.889 -2.133 -4.423 1.00 32.53 H new ATOM 0 HG2 ARG A 12 9.923 -1.947 -6.629 1.00 3.24 H new ATOM 0 HG3 ARG A 12 11.113 -1.686 -5.369 1.00 3.24 H new ATOM 0 HD2 ARG A 12 11.837 -4.083 -5.609 1.00 70.03 H new ATOM 0 HD3 ARG A 12 10.706 -4.264 -6.934 1.00 70.03 H new ATOM 0 HE ARG A 12 12.355 -1.981 -7.431 1.00 3.31 H new ATOM 0 HH11 ARG A 12 12.678 -5.515 -7.294 1.00 33.32 H new ATOM 0 HH12 ARG A 12 13.958 -5.541 -8.511 1.00 33.32 H new ATOM 0 HH21 ARG A 12 13.917 -2.038 -8.988 1.00 52.42 H new ATOM 0 HH22 ARG A 12 14.659 -3.566 -9.471 1.00 52.42 H new ATOM 196 N PHE A 13 12.407 -3.456 -2.917 1.00 4.54 N ATOM 197 CA PHE A 13 13.572 -2.785 -2.457 1.00 0.12 C ATOM 198 C PHE A 13 14.265 -2.154 -3.652 1.00 1.44 C ATOM 199 O PHE A 13 15.089 -2.775 -4.325 1.00 21.41 O ATOM 200 CB PHE A 13 14.504 -3.739 -1.684 1.00 15.31 C ATOM 201 CG PHE A 13 15.742 -3.082 -1.124 1.00 5.01 C ATOM 202 CD1 PHE A 13 16.989 -3.341 -1.668 1.00 40.13 C ATOM 203 CD2 PHE A 13 15.652 -2.205 -0.058 1.00 64.10 C ATOM 204 CE1 PHE A 13 18.120 -2.738 -1.162 1.00 21.51 C ATOM 205 CE2 PHE A 13 16.780 -1.599 0.452 1.00 44.03 C ATOM 206 CZ PHE A 13 18.015 -1.866 -0.099 1.00 3.41 C ATOM 0 H PHE A 13 12.558 -4.431 -3.177 1.00 4.54 H new ATOM 0 HA PHE A 13 13.293 -2.002 -1.751 1.00 0.12 H new ATOM 0 HB2 PHE A 13 13.944 -4.190 -0.865 1.00 15.31 H new ATOM 0 HB3 PHE A 13 14.806 -4.549 -2.347 1.00 15.31 H new ATOM 0 HD1 PHE A 13 17.076 -4.024 -2.500 1.00 40.13 H new ATOM 0 HD2 PHE A 13 14.688 -1.993 0.379 1.00 64.10 H new ATOM 0 HE1 PHE A 13 19.086 -2.948 -1.597 1.00 21.51 H new ATOM 0 HE2 PHE A 13 16.696 -0.915 1.283 1.00 44.03 H new ATOM 0 HZ PHE A 13 18.899 -1.393 0.301 1.00 3.41 H new ATOM 216 N VAL A 14 13.815 -0.971 -3.980 1.00 31.14 N ATOM 217 CA VAL A 14 14.384 -0.194 -5.049 1.00 14.25 C ATOM 218 C VAL A 14 15.807 0.247 -4.681 1.00 30.13 C ATOM 219 O VAL A 14 16.008 1.082 -3.792 1.00 41.13 O ATOM 220 CB VAL A 14 13.463 1.018 -5.449 1.00 2.35 C ATOM 221 CG1 VAL A 14 13.099 1.891 -4.256 1.00 23.32 C ATOM 222 CG2 VAL A 14 14.095 1.854 -6.554 1.00 34.21 C ATOM 0 H VAL A 14 13.035 -0.515 -3.507 1.00 31.14 H new ATOM 0 HA VAL A 14 14.449 -0.824 -5.936 1.00 14.25 H new ATOM 0 HB VAL A 14 12.536 0.589 -5.829 1.00 2.35 H new ATOM 0 HG11 VAL A 14 12.463 2.712 -4.587 1.00 23.32 H new ATOM 0 HG12 VAL A 14 12.565 1.293 -3.517 1.00 23.32 H new ATOM 0 HG13 VAL A 14 14.008 2.293 -3.809 1.00 23.32 H new ATOM 0 HG21 VAL A 14 13.434 2.683 -6.807 1.00 34.21 H new ATOM 0 HG22 VAL A 14 15.053 2.246 -6.211 1.00 34.21 H new ATOM 0 HG23 VAL A 14 14.252 1.233 -7.436 1.00 34.21 H new HETATM 232 N NH2 A 15 16.776 -0.384 -5.273 1.00 13.25 N TER 235 NH2 A 15