USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 146 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 1 VAL N :NH3+ -163:sc= -0.0915 (180deg=-0.702) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.0124 X(o=-0.012,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 0.352 0.161 -0.654 1.00 52.01 N ATOM 2 CA VAL A 1 1.047 0.147 -1.936 1.00 12.52 C ATOM 3 C VAL A 1 0.972 -1.229 -2.587 1.00 52.11 C ATOM 4 O VAL A 1 0.683 -1.349 -3.778 1.00 65.20 O ATOM 5 CB VAL A 1 2.525 0.548 -1.777 1.00 5.13 C ATOM 6 CG1 VAL A 1 3.201 0.649 -3.136 1.00 32.40 C ATOM 7 CG2 VAL A 1 2.643 1.860 -1.016 1.00 14.13 C ATOM 0 H1 VAL A 1 0.166 1.144 -0.371 1.00 52.01 H new ATOM 0 H2 VAL A 1 -0.549 -0.350 -0.742 1.00 52.01 H new ATOM 0 H3 VAL A 1 0.943 -0.301 0.066 1.00 52.01 H new ATOM 0 HA VAL A 1 0.547 0.875 -2.575 1.00 12.52 H new ATOM 0 HB VAL A 1 3.032 -0.226 -1.202 1.00 5.13 H new ATOM 0 HG11 VAL A 1 4.245 0.933 -3.003 1.00 32.40 H new ATOM 0 HG12 VAL A 1 3.149 -0.316 -3.641 1.00 32.40 H new ATOM 0 HG13 VAL A 1 2.694 1.402 -3.740 1.00 32.40 H new ATOM 0 HG21 VAL A 1 3.695 2.128 -0.913 1.00 14.13 H new ATOM 0 HG22 VAL A 1 2.120 2.645 -1.562 1.00 14.13 H new ATOM 0 HG23 VAL A 1 2.199 1.748 -0.027 1.00 14.13 H new ATOM 17 N PHE A 2 1.233 -2.266 -1.798 1.00 13.20 N ATOM 18 CA PHE A 2 1.195 -3.635 -2.298 1.00 23.33 C ATOM 19 C PHE A 2 -0.184 -3.973 -2.855 1.00 73.32 C ATOM 20 O PHE A 2 -0.304 -4.636 -3.885 1.00 41.13 O ATOM 21 CB PHE A 2 1.562 -4.617 -1.183 1.00 61.53 C ATOM 22 CG PHE A 2 3.011 -5.012 -1.185 1.00 4.32 C ATOM 23 CD1 PHE A 2 4.004 -4.051 -1.081 1.00 24.25 C ATOM 24 CD2 PHE A 2 3.381 -6.343 -1.291 1.00 13.00 C ATOM 25 CE1 PHE A 2 5.339 -4.411 -1.081 1.00 41.42 C ATOM 26 CE2 PHE A 2 4.714 -6.708 -1.292 1.00 34.42 C ATOM 27 CZ PHE A 2 5.694 -5.741 -1.188 1.00 60.00 C ATOM 0 H PHE A 2 1.473 -2.184 -0.810 1.00 13.20 H new ATOM 0 HA PHE A 2 1.924 -3.721 -3.104 1.00 23.33 H new ATOM 0 HB2 PHE A 2 1.317 -4.169 -0.220 1.00 61.53 H new ATOM 0 HB3 PHE A 2 0.949 -5.513 -1.283 1.00 61.53 H new ATOM 0 HD1 PHE A 2 3.732 -3.009 -0.999 1.00 24.25 H new ATOM 0 HD2 PHE A 2 2.619 -7.104 -1.374 1.00 13.00 H new ATOM 0 HE1 PHE A 2 6.103 -3.653 -0.997 1.00 41.42 H new ATOM 0 HE2 PHE A 2 4.989 -7.749 -1.374 1.00 34.42 H new ATOM 0 HZ PHE A 2 6.736 -6.024 -1.190 1.00 60.00 H new ATOM 37 N ALA A 3 -1.223 -3.513 -2.166 1.00 74.21 N ATOM 38 CA ALA A 3 -2.594 -3.765 -2.592 1.00 54.11 C ATOM 39 C ALA A 3 -2.818 -3.298 -4.026 1.00 52.34 C ATOM 40 O ALA A 3 -3.340 -4.041 -4.857 1.00 63.23 O ATOM 41 CB ALA A 3 -3.574 -3.077 -1.652 1.00 62.52 C ATOM 0 H ALA A 3 -1.141 -2.964 -1.310 1.00 74.21 H new ATOM 0 HA ALA A 3 -2.767 -4.841 -2.556 1.00 54.11 H new ATOM 0 HB1 ALA A 3 -4.594 -3.274 -1.982 1.00 62.52 H new ATOM 0 HB2 ALA A 3 -3.439 -3.461 -0.641 1.00 62.52 H new ATOM 0 HB3 ALA A 3 -3.391 -2.002 -1.659 1.00 62.52 H new ATOM 47 N SER A 4 -2.421 -2.061 -4.310 1.00 30.31 N ATOM 48 CA SER A 4 -2.583 -1.493 -5.643 1.00 64.32 C ATOM 49 C SER A 4 -1.732 -2.246 -6.661 1.00 65.32 C ATOM 50 O SER A 4 -2.167 -2.501 -7.785 1.00 31.52 O ATOM 51 CB SER A 4 -2.201 -0.012 -5.639 1.00 53.31 C ATOM 52 OG SER A 4 -3.254 0.784 -5.122 1.00 43.34 O ATOM 0 H SER A 4 -1.985 -1.433 -3.634 1.00 30.31 H new ATOM 0 HA SER A 4 -3.631 -1.590 -5.928 1.00 64.32 H new ATOM 0 HB2 SER A 4 -1.302 0.134 -5.039 1.00 53.31 H new ATOM 0 HB3 SER A 4 -1.963 0.308 -6.653 1.00 53.31 H new ATOM 0 HG SER A 4 -2.985 1.726 -5.128 1.00 43.34 H new ATOM 58 N LEU A 5 -0.515 -2.599 -6.260 1.00 73.42 N ATOM 59 CA LEU A 5 0.399 -3.324 -7.136 1.00 50.33 C ATOM 60 C LEU A 5 -0.056 -4.767 -7.324 1.00 60.43 C ATOM 61 O LEU A 5 -0.835 -5.306 -6.538 1.00 12.01 O ATOM 62 CB LEU A 5 1.817 -3.294 -6.563 1.00 32.42 C ATOM 63 CG LEU A 5 2.700 -2.132 -7.016 1.00 43.42 C ATOM 64 CD1 LEU A 5 2.440 -0.899 -6.164 1.00 74.30 C ATOM 65 CD2 LEU A 5 4.170 -2.523 -6.956 1.00 34.12 C ATOM 0 H LEU A 5 -0.139 -2.395 -5.334 1.00 73.42 H new ATOM 0 HA LEU A 5 0.397 -2.833 -8.109 1.00 50.33 H new ATOM 0 HB2 LEU A 5 1.747 -3.268 -5.476 1.00 32.42 H new ATOM 0 HB3 LEU A 5 2.314 -4.227 -6.829 1.00 32.42 H new ATOM 0 HG LEU A 5 2.450 -1.894 -8.050 1.00 43.42 H new ATOM 0 HD11 LEU A 5 3.078 -0.082 -6.502 1.00 74.30 H new ATOM 0 HD12 LEU A 5 1.394 -0.606 -6.258 1.00 74.30 H new ATOM 0 HD13 LEU A 5 2.661 -1.124 -5.121 1.00 74.30 H new ATOM 0 HD21 LEU A 5 4.783 -1.683 -7.282 1.00 34.12 H new ATOM 0 HD22 LEU A 5 4.434 -2.789 -5.933 1.00 34.12 H new ATOM 0 HD23 LEU A 5 4.346 -3.377 -7.610 1.00 34.12 H new ATOM 77 N PRO A 6 0.443 -5.411 -8.390 1.00 74.21 N ATOM 78 CA PRO A 6 0.103 -6.802 -8.705 1.00 24.11 C ATOM 79 C PRO A 6 0.705 -7.786 -7.707 1.00 13.43 C ATOM 80 O PRO A 6 0.287 -8.940 -7.630 1.00 21.33 O ATOM 81 CB PRO A 6 0.712 -7.010 -10.094 1.00 24.33 C ATOM 82 CG PRO A 6 1.824 -6.022 -10.172 1.00 0.41 C ATOM 83 CD PRO A 6 1.376 -4.831 -9.370 1.00 25.02 C ATOM 0 HA PRO A 6 -0.972 -6.978 -8.665 1.00 24.11 H new ATOM 0 HB2 PRO A 6 1.079 -8.029 -10.217 1.00 24.33 H new ATOM 0 HB3 PRO A 6 -0.025 -6.839 -10.879 1.00 24.33 H new ATOM 0 HG2 PRO A 6 2.746 -6.440 -9.768 1.00 0.41 H new ATOM 0 HG3 PRO A 6 2.026 -5.743 -11.206 1.00 0.41 H new ATOM 0 HD2 PRO A 6 2.216 -4.337 -8.882 1.00 25.02 H new ATOM 0 HD3 PRO A 6 0.888 -4.085 -9.997 1.00 25.02 H new ATOM 91 N GLY A 7 1.688 -7.320 -6.943 1.00 2.33 N ATOM 92 CA GLY A 7 2.331 -8.172 -5.959 1.00 54.40 C ATOM 93 C GLY A 7 1.334 -8.842 -5.034 1.00 5.24 C ATOM 94 O GLY A 7 0.143 -8.532 -5.064 1.00 41.13 O ATOM 0 H GLY A 7 2.051 -6.368 -6.988 1.00 2.33 H new ATOM 0 HA2 GLY A 7 2.917 -8.935 -6.471 1.00 54.40 H new ATOM 0 HA3 GLY A 7 3.028 -7.578 -5.368 1.00 54.40 H new ATOM 98 N ILE A 8 1.822 -9.763 -4.210 1.00 31.50 N ATOM 99 CA ILE A 8 0.965 -10.479 -3.273 1.00 24.34 C ATOM 100 C ILE A 8 0.369 -9.531 -2.238 1.00 51.44 C ATOM 101 O ILE A 8 0.591 -8.321 -2.290 1.00 44.41 O ATOM 102 CB ILE A 8 1.737 -11.595 -2.544 1.00 63.21 C ATOM 103 CG1 ILE A 8 2.867 -10.998 -1.702 1.00 73.20 C ATOM 104 CG2 ILE A 8 2.290 -12.598 -3.546 1.00 34.21 C ATOM 105 CD1 ILE A 8 3.665 -12.033 -0.941 1.00 63.32 C ATOM 0 H ILE A 8 2.805 -10.031 -4.172 1.00 31.50 H new ATOM 0 HA ILE A 8 0.162 -10.926 -3.859 1.00 24.34 H new ATOM 0 HB ILE A 8 1.049 -12.116 -1.878 1.00 63.21 H new ATOM 0 HG12 ILE A 8 3.539 -10.440 -2.354 1.00 73.20 H new ATOM 0 HG13 ILE A 8 2.444 -10.285 -0.995 1.00 73.20 H new ATOM 0 HG21 ILE A 8 2.833 -13.380 -3.016 1.00 34.21 H new ATOM 0 HG22 ILE A 8 1.468 -13.043 -4.107 1.00 34.21 H new ATOM 0 HG23 ILE A 8 2.966 -12.090 -4.234 1.00 34.21 H new ATOM 0 HD11 ILE A 8 4.448 -11.538 -0.367 1.00 63.32 H new ATOM 0 HD12 ILE A 8 3.005 -12.575 -0.263 1.00 63.32 H new ATOM 0 HD13 ILE A 8 4.117 -12.733 -1.644 1.00 63.32 H new ATOM 117 N ILE A 9 -0.388 -10.088 -1.299 1.00 60.14 N ATOM 118 CA ILE A 9 -1.014 -9.292 -0.251 1.00 41.01 C ATOM 119 C ILE A 9 -0.577 -9.763 1.132 1.00 40.11 C ATOM 120 O ILE A 9 -1.252 -9.507 2.129 1.00 53.41 O ATOM 121 CB ILE A 9 -2.550 -9.352 -0.340 1.00 33.41 C ATOM 122 CG1 ILE A 9 -3.003 -10.744 -0.786 1.00 62.13 C ATOM 123 CG2 ILE A 9 -3.068 -8.289 -1.297 1.00 3.11 C ATOM 124 CD1 ILE A 9 -2.561 -11.851 0.146 1.00 53.15 C ATOM 0 H ILE A 9 -0.583 -11.088 -1.243 1.00 60.14 H new ATOM 0 HA ILE A 9 -0.690 -8.262 -0.401 1.00 41.01 H new ATOM 0 HB ILE A 9 -2.964 -9.155 0.649 1.00 33.41 H new ATOM 0 HG12 ILE A 9 -4.090 -10.756 -0.862 1.00 62.13 H new ATOM 0 HG13 ILE A 9 -2.612 -10.942 -1.784 1.00 62.13 H new ATOM 0 HG21 ILE A 9 -4.155 -8.345 -1.349 1.00 3.11 H new ATOM 0 HG22 ILE A 9 -2.772 -7.303 -0.940 1.00 3.11 H new ATOM 0 HG23 ILE A 9 -2.649 -8.457 -2.289 1.00 3.11 H new ATOM 0 HD11 ILE A 9 -2.917 -12.809 -0.232 1.00 53.15 H new ATOM 0 HD12 ILE A 9 -1.473 -11.866 0.203 1.00 53.15 H new ATOM 0 HD13 ILE A 9 -2.974 -11.677 1.139 1.00 53.15 H new ATOM 136 N PHE A 10 0.558 -10.452 1.185 1.00 42.20 N ATOM 137 CA PHE A 10 1.087 -10.958 2.446 1.00 31.22 C ATOM 138 C PHE A 10 1.247 -9.830 3.461 1.00 33.11 C ATOM 139 O PHE A 10 0.888 -9.975 4.630 1.00 14.22 O ATOM 140 CB PHE A 10 2.433 -11.649 2.219 1.00 70.24 C ATOM 141 CG PHE A 10 2.840 -12.555 3.345 1.00 32.14 C ATOM 142 CD1 PHE A 10 2.404 -13.870 3.387 1.00 44.23 C ATOM 143 CD2 PHE A 10 3.657 -12.092 4.364 1.00 44.33 C ATOM 144 CE1 PHE A 10 2.777 -14.706 4.422 1.00 23.21 C ATOM 145 CE2 PHE A 10 4.034 -12.924 5.401 1.00 12.42 C ATOM 146 CZ PHE A 10 3.592 -14.232 5.431 1.00 3.01 C ATOM 0 H PHE A 10 1.129 -10.673 0.369 1.00 42.20 H new ATOM 0 HA PHE A 10 0.377 -11.683 2.844 1.00 31.22 H new ATOM 0 HB2 PHE A 10 2.384 -12.228 1.297 1.00 70.24 H new ATOM 0 HB3 PHE A 10 3.203 -10.890 2.078 1.00 70.24 H new ATOM 0 HD1 PHE A 10 1.765 -14.246 2.601 1.00 44.23 H new ATOM 0 HD2 PHE A 10 4.003 -11.069 4.348 1.00 44.33 H new ATOM 0 HE1 PHE A 10 2.432 -15.729 4.442 1.00 23.21 H new ATOM 0 HE2 PHE A 10 4.674 -12.552 6.187 1.00 12.42 H new ATOM 0 HZ PHE A 10 3.883 -14.883 6.242 1.00 3.01 H new ATOM 156 N THR A 11 1.789 -8.705 3.006 1.00 42.12 N ATOM 157 CA THR A 11 1.999 -7.552 3.873 1.00 71.24 C ATOM 158 C THR A 11 0.695 -7.113 4.529 1.00 72.05 C ATOM 159 O THR A 11 0.671 -6.753 5.706 1.00 65.23 O ATOM 160 CB THR A 11 2.594 -6.364 3.093 1.00 31.24 C ATOM 161 OG1 THR A 11 2.690 -5.218 3.946 1.00 3.12 O ATOM 162 CG2 THR A 11 1.739 -6.030 1.881 1.00 52.25 C ATOM 0 H THR A 11 2.091 -8.568 2.041 1.00 42.12 H new ATOM 0 HA THR A 11 2.705 -7.860 4.644 1.00 71.24 H new ATOM 0 HB THR A 11 3.589 -6.645 2.749 1.00 31.24 H new ATOM 0 HG1 THR A 11 3.070 -4.467 3.444 1.00 3.12 H new ATOM 0 HG21 THR A 11 2.179 -5.188 1.346 1.00 52.25 H new ATOM 0 HG22 THR A 11 1.691 -6.895 1.220 1.00 52.25 H new ATOM 0 HG23 THR A 11 0.733 -5.767 2.207 1.00 52.25 H new ATOM 170 N ARG A 12 -0.389 -7.145 3.760 1.00 20.50 N ATOM 171 CA ARG A 12 -1.697 -6.750 4.267 1.00 14.02 C ATOM 172 C ARG A 12 -2.166 -7.702 5.364 1.00 42.11 C ATOM 173 O ARG A 12 -2.721 -7.274 6.376 1.00 41.12 O ATOM 174 CB ARG A 12 -2.721 -6.721 3.131 1.00 70.03 C ATOM 175 CG ARG A 12 -2.512 -5.577 2.152 1.00 62.55 C ATOM 176 CD ARG A 12 -3.726 -5.380 1.258 1.00 70.34 C ATOM 177 NE ARG A 12 -4.701 -4.469 1.851 1.00 24.03 N ATOM 178 CZ ARG A 12 -5.854 -4.149 1.275 1.00 20.30 C ATOM 179 NH1 ARG A 12 -6.175 -4.665 0.096 1.00 13.34 N ATOM 180 NH2 ARG A 12 -6.689 -3.313 1.878 1.00 1.31 N ATOM 0 H ARG A 12 -0.387 -7.440 2.784 1.00 20.50 H new ATOM 0 HA ARG A 12 -1.607 -5.750 4.691 1.00 14.02 H new ATOM 0 HB2 ARG A 12 -2.676 -7.665 2.588 1.00 70.03 H new ATOM 0 HB3 ARG A 12 -3.722 -6.645 3.557 1.00 70.03 H new ATOM 0 HG2 ARG A 12 -2.311 -4.658 2.702 1.00 62.55 H new ATOM 0 HG3 ARG A 12 -1.635 -5.779 1.537 1.00 62.55 H new ATOM 0 HD2 ARG A 12 -3.405 -4.989 0.292 1.00 70.34 H new ATOM 0 HD3 ARG A 12 -4.198 -6.344 1.071 1.00 70.34 H new ATOM 0 HE ARG A 12 -4.484 -4.055 2.758 1.00 24.03 H new ATOM 0 HH11 ARG A 12 -5.536 -5.309 -0.370 1.00 13.34 H new ATOM 0 HH12 ARG A 12 -7.061 -4.418 -0.345 1.00 13.34 H new ATOM 0 HH21 ARG A 12 -6.446 -2.915 2.785 1.00 1.31 H new ATOM 0 HH22 ARG A 12 -7.574 -3.068 1.434 1.00 1.31 H new ATOM 194 N SER A 13 -1.938 -8.995 5.155 1.00 15.21 N ATOM 195 CA SER A 13 -2.341 -10.008 6.124 1.00 40.14 C ATOM 196 C SER A 13 -1.757 -9.705 7.500 1.00 34.44 C ATOM 197 O SER A 13 -2.473 -9.704 8.502 1.00 44.11 O ATOM 198 CB SER A 13 -1.891 -11.395 5.660 1.00 42.52 C ATOM 199 OG SER A 13 -2.771 -12.400 6.131 1.00 63.41 O ATOM 0 H SER A 13 -1.477 -9.366 4.324 1.00 15.21 H new ATOM 0 HA SER A 13 -3.428 -9.993 6.199 1.00 40.14 H new ATOM 0 HB2 SER A 13 -1.852 -11.423 4.571 1.00 42.52 H new ATOM 0 HB3 SER A 13 -0.882 -11.593 6.021 1.00 42.52 H new ATOM 0 HG SER A 13 -2.463 -13.277 5.820 1.00 63.41 H new ATOM 205 N GLN A 14 -0.454 -9.450 7.540 1.00 3.15 N ATOM 206 CA GLN A 14 0.227 -9.147 8.794 1.00 54.20 C ATOM 207 C GLN A 14 -0.341 -7.882 9.430 1.00 72.05 C ATOM 208 O GLN A 14 -0.525 -7.814 10.645 1.00 12.30 O ATOM 209 CB GLN A 14 1.729 -8.982 8.557 1.00 72.34 C ATOM 210 CG GLN A 14 2.573 -9.249 9.792 1.00 12.25 C ATOM 211 CD GLN A 14 4.056 -9.306 9.485 1.00 42.21 C ATOM 212 OE1 GLN A 14 4.831 -8.471 9.952 1.00 4.03 O ATOM 213 NE2 GLN A 14 4.460 -10.294 8.695 1.00 53.00 N ATOM 0 H GLN A 14 0.152 -9.447 6.719 1.00 3.15 H new ATOM 0 HA GLN A 14 0.064 -9.981 9.477 1.00 54.20 H new ATOM 0 HB2 GLN A 14 2.039 -9.660 7.762 1.00 72.34 H new ATOM 0 HB3 GLN A 14 1.924 -7.969 8.206 1.00 72.34 H new ATOM 0 HG2 GLN A 14 2.388 -8.468 10.529 1.00 12.25 H new ATOM 0 HG3 GLN A 14 2.263 -10.192 10.242 1.00 12.25 H new ATOM 0 HE21 GLN A 14 3.783 -10.964 8.330 1.00 53.00 H new ATOM 0 HE22 GLN A 14 5.447 -10.383 8.453 1.00 53.00 H new ATOM 222 N LYS A 15 -0.617 -6.882 8.600 1.00 51.51 N ATOM 223 CA LYS A 15 -1.165 -5.618 9.079 1.00 31.34 C ATOM 224 C LYS A 15 -2.485 -5.841 9.811 1.00 2.52 C ATOM 225 O LYS A 15 -2.676 -5.355 10.925 1.00 2.25 O ATOM 226 CB LYS A 15 -1.374 -4.653 7.910 1.00 12.04 C ATOM 227 CG LYS A 15 -1.236 -3.191 8.297 1.00 14.40 C ATOM 228 CD LYS A 15 -2.508 -2.661 8.937 1.00 15.14 C ATOM 229 CE LYS A 15 -2.387 -1.184 9.278 1.00 14.53 C ATOM 230 NZ LYS A 15 -3.720 -0.527 9.379 1.00 0.45 N ATOM 0 H LYS A 15 -0.470 -6.922 7.591 1.00 51.51 H new ATOM 0 HA LYS A 15 -0.451 -5.182 9.778 1.00 31.34 H new ATOM 0 HB2 LYS A 15 -0.652 -4.883 7.127 1.00 12.04 H new ATOM 0 HB3 LYS A 15 -2.365 -4.816 7.488 1.00 12.04 H new ATOM 0 HG2 LYS A 15 -0.403 -3.074 8.990 1.00 14.40 H new ATOM 0 HG3 LYS A 15 -0.999 -2.600 7.412 1.00 14.40 H new ATOM 0 HD2 LYS A 15 -3.348 -2.811 8.258 1.00 15.14 H new ATOM 0 HD3 LYS A 15 -2.724 -3.228 9.842 1.00 15.14 H new ATOM 0 HE2 LYS A 15 -1.854 -1.072 10.222 1.00 14.53 H new ATOM 0 HE3 LYS A 15 -1.792 -0.683 8.515 1.00 14.53 H new ATOM 0 HZ1 LYS A 15 -3.595 0.479 9.613 1.00 0.45 H new ATOM 0 HZ2 LYS A 15 -4.219 -0.612 8.470 1.00 0.45 H new ATOM 0 HZ3 LYS A 15 -4.279 -0.989 10.125 1.00 0.45 H new ATOM 244 N GLU A 16 -3.391 -6.578 9.177 1.00 21.44 N ATOM 245 CA GLU A 16 -4.692 -6.865 9.770 1.00 11.21 C ATOM 246 C GLU A 16 -5.021 -8.351 9.669 1.00 62.52 C ATOM 247 O GLU A 16 -4.997 -9.073 10.665 1.00 64.01 O ATOM 248 CB GLU A 16 -5.783 -6.042 9.082 1.00 51.14 C ATOM 249 CG GLU A 16 -5.824 -4.590 9.529 1.00 73.41 C ATOM 250 CD GLU A 16 -6.689 -3.727 8.631 1.00 61.44 C ATOM 251 OE1 GLU A 16 -7.507 -4.293 7.874 1.00 3.45 O ATOM 252 OE2 GLU A 16 -6.548 -2.488 8.683 1.00 1.11 O ATOM 0 H GLU A 16 -3.248 -6.987 8.254 1.00 21.44 H new ATOM 0 HA GLU A 16 -4.650 -6.591 10.824 1.00 11.21 H new ATOM 0 HB2 GLU A 16 -5.627 -6.077 8.004 1.00 51.14 H new ATOM 0 HB3 GLU A 16 -6.752 -6.501 9.279 1.00 51.14 H new ATOM 0 HG2 GLU A 16 -6.202 -4.539 10.550 1.00 73.41 H new ATOM 0 HG3 GLU A 16 -4.810 -4.190 9.544 1.00 73.41 H new ATOM 259 N GLY A 17 -5.329 -8.802 8.456 1.00 21.44 N ATOM 260 CA GLY A 17 -5.659 -10.200 8.246 1.00 1.14 C ATOM 261 C GLY A 17 -7.135 -10.412 7.973 1.00 64.31 C ATOM 262 O GLY A 17 -7.975 -9.628 8.416 1.00 71.13 O ATOM 0 H GLY A 17 -5.356 -8.224 7.616 1.00 21.44 H new ATOM 0 HA2 GLY A 17 -5.079 -10.585 7.408 1.00 1.14 H new ATOM 0 HA3 GLY A 17 -5.369 -10.775 9.126 1.00 1.14 H new ATOM 266 N LEU A 18 -7.452 -11.474 7.240 1.00 1.11 N ATOM 267 CA LEU A 18 -8.837 -11.787 6.906 1.00 11.21 C ATOM 268 C LEU A 18 -9.220 -13.174 7.413 1.00 45.31 C ATOM 269 O LEU A 18 -10.192 -13.330 8.151 1.00 52.22 O ATOM 270 CB LEU A 18 -9.048 -11.708 5.393 1.00 22.11 C ATOM 271 CG LEU A 18 -9.406 -10.330 4.836 1.00 13.11 C ATOM 272 CD1 LEU A 18 -10.781 -9.898 5.323 1.00 22.32 C ATOM 273 CD2 LEU A 18 -8.353 -9.305 5.230 1.00 3.00 C ATOM 0 H LEU A 18 -6.769 -12.133 6.866 1.00 1.11 H new ATOM 0 HA LEU A 18 -9.477 -11.053 7.395 1.00 11.21 H new ATOM 0 HB2 LEU A 18 -8.138 -12.051 4.901 1.00 22.11 H new ATOM 0 HB3 LEU A 18 -9.840 -12.405 5.120 1.00 22.11 H new ATOM 0 HG LEU A 18 -9.432 -10.395 3.748 1.00 13.11 H new ATOM 0 HD11 LEU A 18 -11.019 -8.915 4.916 1.00 22.32 H new ATOM 0 HD12 LEU A 18 -11.528 -10.619 4.990 1.00 22.32 H new ATOM 0 HD13 LEU A 18 -10.783 -9.850 6.412 1.00 22.32 H new ATOM 0 HD21 LEU A 18 -8.625 -8.330 4.825 1.00 3.00 H new ATOM 0 HD22 LEU A 18 -8.295 -9.243 6.317 1.00 3.00 H new ATOM 0 HD23 LEU A 18 -7.384 -9.607 4.831 1.00 3.00 H new TER 285 LEU A 18