USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 201 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 Set 1.1: A 3 SER OG : rot -57:sc= -0.0721 USER MOD Set 1.2: A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc=-0.00329 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0314 K(o=-0.031,f=-0.96) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot -64:sc= 0.836 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.905 -3.313 -6.947 1.00 4.32 N ATOM 2 CA SER A 1 3.252 -3.178 -6.404 1.00 42.34 C ATOM 3 C SER A 1 3.225 -2.468 -5.054 1.00 24.31 C ATOM 4 O SER A 1 3.212 -1.239 -4.986 1.00 62.22 O ATOM 5 CB SER A 1 4.143 -2.407 -7.380 1.00 41.15 C ATOM 6 OG SER A 1 5.242 -1.815 -6.709 1.00 53.44 O ATOM 0 H1 SER A 1 1.948 -3.799 -7.866 1.00 4.32 H new ATOM 0 H2 SER A 1 1.320 -3.867 -6.290 1.00 4.32 H new ATOM 0 H3 SER A 1 1.486 -2.370 -7.074 1.00 4.32 H new ATOM 0 HA SER A 1 3.661 -4.178 -6.261 1.00 42.34 H new ATOM 0 HB2 SER A 1 4.507 -3.081 -8.155 1.00 41.15 H new ATOM 0 HB3 SER A 1 3.558 -1.634 -7.878 1.00 41.15 H new ATOM 0 HG SER A 1 5.797 -1.330 -7.355 1.00 53.44 H new ATOM 12 N ARG A 2 3.217 -3.252 -3.981 1.00 23.41 N ATOM 13 CA ARG A 2 3.191 -2.701 -2.632 1.00 12.34 C ATOM 14 C ARG A 2 4.491 -3.006 -1.894 1.00 0.03 C ATOM 15 O ARG A 2 4.478 -3.387 -0.723 1.00 75.14 O ATOM 16 CB ARG A 2 2.003 -3.266 -1.850 1.00 5.11 C ATOM 17 CG ARG A 2 1.567 -2.389 -0.688 1.00 35.12 C ATOM 18 CD ARG A 2 0.467 -3.052 0.127 1.00 12.42 C ATOM 19 NE ARG A 2 -0.731 -3.300 -0.670 1.00 71.44 N ATOM 20 CZ ARG A 2 -1.777 -3.991 -0.230 1.00 0.22 C ATOM 21 NH1 ARG A 2 -1.772 -4.498 0.995 1.00 14.02 N ATOM 22 NH2 ARG A 2 -2.831 -4.175 -1.015 1.00 44.32 N ATOM 0 H ARG A 2 3.228 -4.271 -4.020 1.00 23.41 H new ATOM 0 HA ARG A 2 3.084 -1.619 -2.711 1.00 12.34 H new ATOM 0 HB2 ARG A 2 1.161 -3.399 -2.530 1.00 5.11 H new ATOM 0 HB3 ARG A 2 2.265 -4.254 -1.471 1.00 5.11 H new ATOM 0 HG2 ARG A 2 2.423 -2.182 -0.046 1.00 35.12 H new ATOM 0 HG3 ARG A 2 1.213 -1.430 -1.067 1.00 35.12 H new ATOM 0 HD2 ARG A 2 0.834 -3.995 0.532 1.00 12.42 H new ATOM 0 HD3 ARG A 2 0.213 -2.418 0.976 1.00 12.42 H new ATOM 0 HE ARG A 2 -0.767 -2.922 -1.617 1.00 71.44 H new ATOM 0 HH11 ARG A 2 -0.964 -4.358 1.602 1.00 14.02 H new ATOM 0 HH12 ARG A 2 -2.576 -5.028 1.331 1.00 14.02 H new ATOM 0 HH21 ARG A 2 -2.839 -3.786 -1.958 1.00 44.32 H new ATOM 0 HH22 ARG A 2 -3.633 -4.706 -0.676 1.00 44.32 H new ATOM 36 N SER A 3 5.613 -2.836 -2.587 1.00 34.23 N ATOM 37 CA SER A 3 6.921 -3.098 -1.999 1.00 2.41 C ATOM 38 C SER A 3 7.036 -4.552 -1.554 1.00 61.51 C ATOM 39 O SER A 3 7.871 -4.893 -0.716 1.00 12.32 O ATOM 40 CB SER A 3 7.164 -2.168 -0.808 1.00 41.25 C ATOM 41 OG SER A 3 8.452 -2.374 -0.254 1.00 71.35 O ATOM 0 H SER A 3 5.642 -2.518 -3.556 1.00 34.23 H new ATOM 0 HA SER A 3 7.678 -2.908 -2.760 1.00 2.41 H new ATOM 0 HB2 SER A 3 7.063 -1.130 -1.126 1.00 41.25 H new ATOM 0 HB3 SER A 3 6.405 -2.342 -0.046 1.00 41.25 H new ATOM 0 HG SER A 3 8.548 -3.313 0.010 1.00 71.35 H new ATOM 47 N SER A 4 6.191 -5.407 -2.122 1.00 41.12 N ATOM 48 CA SER A 4 6.194 -6.825 -1.782 1.00 41.13 C ATOM 49 C SER A 4 6.973 -7.630 -2.818 1.00 21.11 C ATOM 50 O SER A 4 7.337 -8.783 -2.580 1.00 55.23 O ATOM 51 CB SER A 4 4.761 -7.350 -1.684 1.00 74.41 C ATOM 52 OG SER A 4 4.044 -6.687 -0.657 1.00 74.42 O ATOM 0 H SER A 4 5.496 -5.142 -2.820 1.00 41.12 H new ATOM 0 HA SER A 4 6.683 -6.941 -0.815 1.00 41.13 H new ATOM 0 HB2 SER A 4 4.252 -7.207 -2.637 1.00 74.41 H new ATOM 0 HB3 SER A 4 4.776 -8.422 -1.488 1.00 74.41 H new ATOM 0 HG SER A 4 3.130 -7.039 -0.616 1.00 74.42 H new ATOM 58 N LEU A 5 7.226 -7.015 -3.968 1.00 3.13 N ATOM 59 CA LEU A 5 7.963 -7.673 -5.042 1.00 15.04 C ATOM 60 C LEU A 5 9.231 -6.899 -5.385 1.00 64.54 C ATOM 61 O LEU A 5 10.310 -7.480 -5.508 1.00 61.11 O ATOM 62 CB LEU A 5 7.080 -7.806 -6.284 1.00 64.32 C ATOM 63 CG LEU A 5 6.142 -6.634 -6.570 1.00 15.33 C ATOM 64 CD1 LEU A 5 6.236 -6.218 -8.030 1.00 13.25 C ATOM 65 CD2 LEU A 5 4.709 -6.997 -6.208 1.00 72.33 C ATOM 0 H LEU A 5 6.932 -6.062 -4.181 1.00 3.13 H new ATOM 0 HA LEU A 5 8.249 -8.667 -4.699 1.00 15.04 H new ATOM 0 HB2 LEU A 5 7.726 -7.948 -7.151 1.00 64.32 H new ATOM 0 HB3 LEU A 5 6.479 -8.710 -6.183 1.00 64.32 H new ATOM 0 HG LEU A 5 6.449 -5.790 -5.953 1.00 15.33 H new ATOM 0 HD11 LEU A 5 5.561 -5.382 -8.214 1.00 13.25 H new ATOM 0 HD12 LEU A 5 7.258 -5.916 -8.257 1.00 13.25 H new ATOM 0 HD13 LEU A 5 5.956 -7.058 -8.666 1.00 13.25 H new ATOM 0 HD21 LEU A 5 4.055 -6.151 -6.418 1.00 72.33 H new ATOM 0 HD22 LEU A 5 4.391 -7.857 -6.798 1.00 72.33 H new ATOM 0 HD23 LEU A 5 4.653 -7.244 -5.148 1.00 72.33 H new ATOM 77 N ARG A 6 9.095 -5.586 -5.538 1.00 32.34 N ATOM 78 CA ARG A 6 10.230 -4.733 -5.866 1.00 64.00 C ATOM 79 C ARG A 6 11.110 -4.503 -4.641 1.00 20.14 C ATOM 80 O ARG A 6 12.164 -3.874 -4.730 1.00 42.20 O ATOM 81 CB ARG A 6 9.745 -3.391 -6.417 1.00 73.34 C ATOM 82 CG ARG A 6 10.677 -2.786 -7.454 1.00 54.33 C ATOM 83 CD ARG A 6 9.948 -1.791 -8.345 1.00 22.13 C ATOM 84 NE ARG A 6 10.663 -1.550 -9.595 1.00 4.10 N ATOM 85 CZ ARG A 6 11.772 -0.822 -9.679 1.00 75.32 C ATOM 86 NH1 ARG A 6 12.289 -0.268 -8.591 1.00 71.15 N ATOM 87 NH2 ARG A 6 12.365 -0.648 -10.853 1.00 71.42 N ATOM 0 H ARG A 6 8.209 -5.090 -5.440 1.00 32.34 H new ATOM 0 HA ARG A 6 10.823 -5.238 -6.628 1.00 64.00 H new ATOM 0 HB2 ARG A 6 8.759 -3.525 -6.861 1.00 73.34 H new ATOM 0 HB3 ARG A 6 9.629 -2.689 -5.591 1.00 73.34 H new ATOM 0 HG2 ARG A 6 11.507 -2.287 -6.953 1.00 54.33 H new ATOM 0 HG3 ARG A 6 11.105 -3.579 -8.067 1.00 54.33 H new ATOM 0 HD2 ARG A 6 8.949 -2.166 -8.566 1.00 22.13 H new ATOM 0 HD3 ARG A 6 9.824 -0.849 -7.811 1.00 22.13 H new ATOM 0 HE ARG A 6 10.291 -1.963 -10.450 1.00 4.10 H new ATOM 0 HH11 ARG A 6 11.836 -0.400 -7.687 1.00 71.15 H new ATOM 0 HH12 ARG A 6 13.140 0.290 -8.658 1.00 71.15 H new ATOM 0 HH21 ARG A 6 11.970 -1.073 -11.692 1.00 71.42 H new ATOM 0 HH22 ARG A 6 13.216 -0.089 -10.917 1.00 71.42 H new ATOM 101 N SER A 7 10.669 -5.017 -3.497 1.00 12.01 N ATOM 102 CA SER A 7 11.413 -4.864 -2.253 1.00 24.15 C ATOM 103 C SER A 7 11.688 -6.222 -1.613 1.00 52.13 C ATOM 104 O SER A 7 12.463 -6.327 -0.663 1.00 65.51 O ATOM 105 CB SER A 7 10.640 -3.975 -1.277 1.00 30.24 C ATOM 106 OG SER A 7 11.453 -2.920 -0.793 1.00 65.41 O ATOM 0 H SER A 7 9.800 -5.543 -3.406 1.00 12.01 H new ATOM 0 HA SER A 7 12.367 -4.392 -2.486 1.00 24.15 H new ATOM 0 HB2 SER A 7 9.762 -3.563 -1.774 1.00 30.24 H new ATOM 0 HB3 SER A 7 10.281 -4.575 -0.440 1.00 30.24 H new ATOM 0 HG SER A 7 10.935 -2.366 -0.173 1.00 65.41 H new ATOM 112 N ARG A 8 11.046 -7.258 -2.142 1.00 34.30 N ATOM 113 CA ARG A 8 11.219 -8.610 -1.623 1.00 54.22 C ATOM 114 C ARG A 8 12.687 -9.023 -1.662 1.00 72.44 C ATOM 115 O ARG A 8 13.165 -9.736 -0.780 1.00 34.40 O ATOM 116 CB ARG A 8 10.377 -9.600 -2.430 1.00 70.30 C ATOM 117 CG ARG A 8 10.917 -11.021 -2.404 1.00 13.12 C ATOM 118 CD ARG A 8 11.851 -11.284 -3.575 1.00 14.31 C ATOM 119 NE ARG A 8 11.164 -11.935 -4.687 1.00 30.51 N ATOM 120 CZ ARG A 8 10.892 -13.235 -4.722 1.00 73.22 C ATOM 121 NH1 ARG A 8 11.246 -14.018 -3.712 1.00 53.31 N ATOM 122 NH2 ARG A 8 10.264 -13.755 -5.769 1.00 54.53 N ATOM 0 H ARG A 8 10.401 -7.188 -2.929 1.00 34.30 H new ATOM 0 HA ARG A 8 10.884 -8.620 -0.586 1.00 54.22 H new ATOM 0 HB2 ARG A 8 9.359 -9.600 -2.041 1.00 70.30 H new ATOM 0 HB3 ARG A 8 10.323 -9.260 -3.464 1.00 70.30 H new ATOM 0 HG2 ARG A 8 11.448 -11.192 -1.468 1.00 13.12 H new ATOM 0 HG3 ARG A 8 10.087 -11.727 -2.433 1.00 13.12 H new ATOM 0 HD2 ARG A 8 12.280 -10.342 -3.916 1.00 14.31 H new ATOM 0 HD3 ARG A 8 12.680 -11.910 -3.244 1.00 14.31 H new ATOM 0 HE ARG A 8 10.877 -11.361 -5.480 1.00 30.51 H new ATOM 0 HH11 ARG A 8 11.729 -13.623 -2.905 1.00 53.31 H new ATOM 0 HH12 ARG A 8 11.036 -15.016 -3.742 1.00 53.31 H new ATOM 0 HH21 ARG A 8 9.990 -13.157 -6.548 1.00 54.53 H new ATOM 0 HH22 ARG A 8 10.056 -14.753 -5.795 1.00 54.53 H new ATOM 136 N TRP A 9 13.396 -8.572 -2.691 1.00 12.35 N ATOM 137 CA TRP A 9 14.810 -8.895 -2.845 1.00 34.52 C ATOM 138 C TRP A 9 15.657 -8.129 -1.835 1.00 72.21 C ATOM 139 O TRP A 9 16.862 -8.352 -1.726 1.00 51.51 O ATOM 140 CB TRP A 9 15.275 -8.576 -4.266 1.00 52.14 C ATOM 141 CG TRP A 9 14.216 -8.802 -5.303 1.00 11.11 C ATOM 142 CD1 TRP A 9 13.388 -7.862 -5.847 1.00 34.14 C ATOM 143 CD2 TRP A 9 13.871 -10.048 -5.918 1.00 40.21 C ATOM 144 NE1 TRP A 9 12.548 -8.449 -6.763 1.00 4.21 N ATOM 145 CE2 TRP A 9 12.825 -9.789 -6.826 1.00 5.22 C ATOM 146 CE3 TRP A 9 14.345 -11.356 -5.792 1.00 72.42 C ATOM 147 CZ2 TRP A 9 12.247 -10.791 -7.600 1.00 43.14 C ATOM 148 CZ3 TRP A 9 13.770 -12.350 -6.561 1.00 52.15 C ATOM 149 CH2 TRP A 9 12.731 -12.063 -7.457 1.00 33.02 C ATOM 0 H TRP A 9 13.015 -7.982 -3.431 1.00 12.35 H new ATOM 0 HA TRP A 9 14.936 -9.962 -2.660 1.00 34.52 H new ATOM 0 HB2 TRP A 9 15.600 -7.536 -4.309 1.00 52.14 H new ATOM 0 HB3 TRP A 9 16.143 -9.191 -4.503 1.00 52.14 H new ATOM 0 HD1 TRP A 9 13.393 -6.812 -5.595 1.00 34.14 H new ATOM 0 HE1 TRP A 9 11.834 -7.965 -7.308 1.00 4.21 H new ATOM 0 HE3 TRP A 9 15.147 -11.586 -5.106 1.00 72.42 H new ATOM 0 HZ2 TRP A 9 11.445 -10.572 -8.289 1.00 43.14 H new ATOM 0 HZ3 TRP A 9 14.127 -13.365 -6.470 1.00 52.15 H new ATOM 0 HH2 TRP A 9 12.304 -12.861 -8.046 1.00 33.02 H new ATOM 160 N GLY A 10 15.018 -7.225 -1.098 1.00 24.53 N ATOM 161 CA GLY A 10 15.730 -6.440 -0.106 1.00 62.32 C ATOM 162 C GLY A 10 16.147 -7.264 1.096 1.00 73.30 C ATOM 163 O GLY A 10 17.328 -7.325 1.436 1.00 3.53 O ATOM 0 H GLY A 10 14.021 -7.022 -1.170 1.00 24.53 H new ATOM 0 HA2 GLY A 10 16.615 -5.998 -0.564 1.00 62.32 H new ATOM 0 HA3 GLY A 10 15.097 -5.617 0.224 1.00 62.32 H new ATOM 167 N ARG A 11 15.174 -7.899 1.742 1.00 61.43 N ATOM 168 CA ARG A 11 15.446 -8.721 2.915 1.00 72.42 C ATOM 169 C ARG A 11 15.780 -10.154 2.509 1.00 2.13 C ATOM 170 O ARG A 11 16.594 -10.818 3.152 1.00 72.34 O ATOM 171 CB ARG A 11 14.242 -8.715 3.858 1.00 33.04 C ATOM 172 CG ARG A 11 14.569 -9.184 5.267 1.00 41.43 C ATOM 173 CD ARG A 11 14.083 -10.604 5.508 1.00 31.04 C ATOM 174 NE ARG A 11 12.866 -10.636 6.315 1.00 31.11 N ATOM 175 CZ ARG A 11 12.856 -10.496 7.636 1.00 31.31 C ATOM 176 NH1 ARG A 11 13.992 -10.315 8.295 1.00 31.25 N ATOM 177 NH2 ARG A 11 11.708 -10.537 8.300 1.00 11.11 N ATOM 0 H ARG A 11 14.191 -7.860 1.473 1.00 61.43 H new ATOM 0 HA ARG A 11 16.307 -8.298 3.433 1.00 72.42 H new ATOM 0 HB2 ARG A 11 13.834 -7.705 3.906 1.00 33.04 H new ATOM 0 HB3 ARG A 11 13.463 -9.355 3.443 1.00 33.04 H new ATOM 0 HG2 ARG A 11 15.646 -9.135 5.427 1.00 41.43 H new ATOM 0 HG3 ARG A 11 14.108 -8.513 5.991 1.00 41.43 H new ATOM 0 HD2 ARG A 11 13.896 -11.091 4.551 1.00 31.04 H new ATOM 0 HD3 ARG A 11 14.865 -11.175 6.009 1.00 31.04 H new ATOM 0 HE ARG A 11 11.975 -10.773 5.838 1.00 31.11 H new ATOM 0 HH11 ARG A 11 14.876 -10.283 7.788 1.00 31.25 H new ATOM 0 HH12 ARG A 11 13.982 -10.208 9.309 1.00 31.25 H new ATOM 0 HH21 ARG A 11 10.832 -10.676 7.796 1.00 11.11 H new ATOM 0 HH22 ARG A 11 11.701 -10.429 9.314 1.00 11.11 H new ATOM 191 N PHE A 12 15.147 -10.624 1.440 1.00 54.11 N ATOM 192 CA PHE A 12 15.375 -11.978 0.949 1.00 4.13 C ATOM 193 C PHE A 12 16.849 -12.195 0.620 1.00 24.43 C ATOM 194 O PHE A 12 17.443 -13.201 1.013 1.00 44.50 O ATOM 195 CB PHE A 12 14.520 -12.245 -0.291 1.00 34.34 C ATOM 196 CG PHE A 12 14.530 -13.682 -0.728 1.00 24.21 C ATOM 197 CD1 PHE A 12 14.234 -14.695 0.169 1.00 33.45 C ATOM 198 CD2 PHE A 12 14.837 -14.020 -2.036 1.00 54.33 C ATOM 199 CE1 PHE A 12 14.244 -16.018 -0.230 1.00 73.42 C ATOM 200 CE2 PHE A 12 14.848 -15.341 -2.442 1.00 32.10 C ATOM 201 CZ PHE A 12 14.550 -16.342 -1.538 1.00 12.52 C ATOM 0 H PHE A 12 14.471 -10.087 0.896 1.00 54.11 H new ATOM 0 HA PHE A 12 15.089 -12.676 1.736 1.00 4.13 H new ATOM 0 HB2 PHE A 12 13.493 -11.943 -0.086 1.00 34.34 H new ATOM 0 HB3 PHE A 12 14.878 -11.622 -1.110 1.00 34.34 H new ATOM 0 HD1 PHE A 12 13.993 -14.448 1.192 1.00 33.45 H new ATOM 0 HD2 PHE A 12 15.071 -13.242 -2.747 1.00 54.33 H new ATOM 0 HE1 PHE A 12 14.013 -16.798 0.480 1.00 73.42 H new ATOM 0 HE2 PHE A 12 15.089 -15.590 -3.465 1.00 32.10 H new ATOM 0 HZ PHE A 12 14.556 -17.375 -1.853 1.00 12.52 H new ATOM 211 N LEU A 13 17.434 -11.247 -0.103 1.00 51.12 N ATOM 212 CA LEU A 13 18.839 -11.333 -0.487 1.00 32.55 C ATOM 213 C LEU A 13 19.726 -11.534 0.738 1.00 70.01 C ATOM 214 O LEU A 13 20.720 -12.259 0.686 1.00 62.45 O ATOM 215 CB LEU A 13 19.262 -10.069 -1.236 1.00 3.24 C ATOM 216 CG LEU A 13 18.956 -10.041 -2.733 1.00 73.54 C ATOM 217 CD1 LEU A 13 20.167 -10.494 -3.534 1.00 53.25 C ATOM 218 CD2 LEU A 13 17.750 -10.915 -3.047 1.00 71.10 C ATOM 0 H LEU A 13 16.957 -10.409 -0.436 1.00 51.12 H new ATOM 0 HA LEU A 13 18.959 -12.194 -1.145 1.00 32.55 H new ATOM 0 HB2 LEU A 13 18.773 -9.214 -0.770 1.00 3.24 H new ATOM 0 HB3 LEU A 13 20.335 -9.934 -1.103 1.00 3.24 H new ATOM 0 HG LEU A 13 18.721 -9.015 -3.017 1.00 73.54 H new ATOM 0 HD11 LEU A 13 19.930 -10.468 -4.598 1.00 53.25 H new ATOM 0 HD12 LEU A 13 21.006 -9.828 -3.332 1.00 53.25 H new ATOM 0 HD13 LEU A 13 20.433 -11.511 -3.247 1.00 53.25 H new ATOM 0 HD21 LEU A 13 17.546 -10.883 -4.117 1.00 71.10 H new ATOM 0 HD22 LEU A 13 17.957 -11.942 -2.747 1.00 71.10 H new ATOM 0 HD23 LEU A 13 16.881 -10.546 -2.501 1.00 71.10 H new ATOM 230 N LEU A 14 19.359 -10.889 1.840 1.00 43.13 N ATOM 231 CA LEU A 14 20.120 -10.998 3.079 1.00 5.14 C ATOM 232 C LEU A 14 20.185 -12.446 3.553 1.00 65.41 C ATOM 233 O LEU A 14 21.056 -12.812 4.342 1.00 31.32 O ATOM 234 CB LEU A 14 19.493 -10.122 4.165 1.00 33.11 C ATOM 235 CG LEU A 14 19.387 -8.630 3.847 1.00 63.35 C ATOM 236 CD1 LEU A 14 18.726 -7.885 4.995 1.00 10.42 C ATOM 237 CD2 LEU A 14 20.763 -8.049 3.553 1.00 73.33 C ATOM 0 H LEU A 14 18.539 -10.285 1.900 1.00 43.13 H new ATOM 0 HA LEU A 14 21.135 -10.653 2.884 1.00 5.14 H new ATOM 0 HB2 LEU A 14 18.493 -10.500 4.376 1.00 33.11 H new ATOM 0 HB3 LEU A 14 20.076 -10.238 5.078 1.00 33.11 H new ATOM 0 HG LEU A 14 18.766 -8.510 2.959 1.00 63.35 H new ATOM 0 HD11 LEU A 14 18.659 -6.825 4.750 1.00 10.42 H new ATOM 0 HD12 LEU A 14 17.725 -8.283 5.159 1.00 10.42 H new ATOM 0 HD13 LEU A 14 19.319 -8.012 5.901 1.00 10.42 H new ATOM 0 HD21 LEU A 14 20.669 -6.986 3.329 1.00 73.33 H new ATOM 0 HD22 LEU A 14 21.407 -8.181 4.423 1.00 73.33 H new ATOM 0 HD23 LEU A 14 21.200 -8.563 2.697 1.00 73.33 H new ATOM 249 N GLN A 15 19.260 -13.266 3.064 1.00 42.44 N ATOM 250 CA GLN A 15 19.214 -14.675 3.436 1.00 1.51 C ATOM 251 C GLN A 15 20.177 -15.495 2.584 1.00 4.43 C ATOM 252 O GLN A 15 20.422 -16.669 2.862 1.00 12.35 O ATOM 253 CB GLN A 15 17.792 -15.217 3.285 1.00 60.52 C ATOM 254 CG GLN A 15 16.742 -14.378 3.994 1.00 33.12 C ATOM 255 CD GLN A 15 15.363 -15.006 3.945 1.00 14.44 C ATOM 256 OE1 GLN A 15 15.019 -15.703 2.991 1.00 72.33 O ATOM 257 NE2 GLN A 15 14.564 -14.761 4.977 1.00 15.42 N ATOM 0 H GLN A 15 18.532 -12.979 2.409 1.00 42.44 H new ATOM 0 HA GLN A 15 19.519 -14.760 4.479 1.00 1.51 H new ATOM 0 HB2 GLN A 15 17.545 -15.274 2.225 1.00 60.52 H new ATOM 0 HB3 GLN A 15 17.757 -16.234 3.675 1.00 60.52 H new ATOM 0 HG2 GLN A 15 17.036 -14.237 5.034 1.00 33.12 H new ATOM 0 HG3 GLN A 15 16.703 -13.389 3.537 1.00 33.12 H new ATOM 0 HE21 GLN A 15 14.890 -14.177 5.747 1.00 15.42 H new ATOM 0 HE22 GLN A 15 13.624 -15.157 4.999 1.00 15.42 H new ATOM 266 N ARG A 16 20.721 -14.869 1.546 1.00 41.43 N ATOM 267 CA ARG A 16 21.657 -15.541 0.652 1.00 34.14 C ATOM 268 C ARG A 16 23.016 -14.848 0.667 1.00 71.03 C ATOM 269 O ARG A 16 24.020 -15.420 0.244 1.00 1.35 O ATOM 270 CB ARG A 16 21.102 -15.570 -0.773 1.00 61.41 C ATOM 271 CG ARG A 16 21.051 -14.203 -1.435 1.00 62.10 C ATOM 272 CD ARG A 16 20.898 -14.320 -2.943 1.00 43.25 C ATOM 273 NE ARG A 16 22.181 -14.532 -3.609 1.00 32.21 N ATOM 274 CZ ARG A 16 22.298 -14.986 -4.852 1.00 14.30 C ATOM 275 NH1 ARG A 16 21.215 -15.273 -5.561 1.00 53.50 N ATOM 276 NH2 ARG A 16 23.500 -15.153 -5.388 1.00 52.44 N ATOM 0 H ARG A 16 20.530 -13.897 1.303 1.00 41.43 H new ATOM 0 HA ARG A 16 21.787 -16.564 1.005 1.00 34.14 H new ATOM 0 HB2 ARG A 16 21.716 -16.235 -1.380 1.00 61.41 H new ATOM 0 HB3 ARG A 16 20.098 -15.993 -0.754 1.00 61.41 H new ATOM 0 HG2 ARG A 16 20.218 -13.631 -1.027 1.00 62.10 H new ATOM 0 HG3 ARG A 16 21.961 -13.651 -1.202 1.00 62.10 H new ATOM 0 HD2 ARG A 16 20.228 -15.147 -3.176 1.00 43.25 H new ATOM 0 HD3 ARG A 16 20.433 -13.414 -3.332 1.00 43.25 H new ATOM 0 HE ARG A 16 23.034 -14.320 -3.091 1.00 32.21 H new ATOM 0 HH11 ARG A 16 20.289 -15.145 -5.152 1.00 53.50 H new ATOM 0 HH12 ARG A 16 21.308 -15.621 -6.515 1.00 53.50 H new ATOM 0 HH21 ARG A 16 24.335 -14.933 -4.846 1.00 52.44 H new ATOM 0 HH22 ARG A 16 23.589 -15.502 -6.342 1.00 52.44 H new ATOM 290 N GLY A 17 23.039 -13.612 1.155 1.00 1.44 N ATOM 291 CA GLY A 17 24.280 -12.861 1.215 1.00 55.30 C ATOM 292 C GLY A 17 24.634 -12.438 2.627 1.00 64.41 C ATOM 293 O GLY A 17 25.778 -12.077 2.905 1.00 33.11 O ATOM 0 H GLY A 17 22.221 -13.117 1.510 1.00 1.44 H new ATOM 0 HA2 GLY A 17 25.088 -13.468 0.807 1.00 55.30 H new ATOM 0 HA3 GLY A 17 24.196 -11.976 0.584 1.00 55.30 H new ATOM 297 N SER A 18 23.652 -12.482 3.521 1.00 55.04 N ATOM 298 CA SER A 18 23.864 -12.095 4.910 1.00 25.45 C ATOM 299 C SER A 18 23.621 -13.276 5.846 1.00 1.30 C ATOM 300 O SER A 18 23.987 -13.236 7.021 1.00 63.34 O ATOM 301 CB SER A 18 22.942 -10.934 5.286 1.00 43.11 C ATOM 302 OG SER A 18 23.639 -9.949 6.029 1.00 22.13 O ATOM 0 H SER A 18 22.701 -12.782 3.308 1.00 55.04 H new ATOM 0 HA SER A 18 24.900 -11.775 5.017 1.00 25.45 H new ATOM 0 HB2 SER A 18 22.528 -10.487 4.382 1.00 43.11 H new ATOM 0 HB3 SER A 18 22.101 -11.308 5.871 1.00 43.11 H new ATOM 0 HG SER A 18 23.028 -9.217 6.256 1.00 22.13 H new ATOM 308 N TRP A 19 23.001 -14.324 5.316 1.00 10.23 N ATOM 309 CA TRP A 19 22.708 -15.516 6.103 1.00 30.43 C ATOM 310 C TRP A 19 23.392 -16.742 5.509 1.00 23.41 C ATOM 311 O TRP A 19 22.811 -17.455 4.690 1.00 20.10 O ATOM 312 CB TRP A 19 21.197 -15.746 6.177 1.00 45.52 C ATOM 313 CG TRP A 19 20.809 -16.849 7.114 1.00 60.13 C ATOM 314 CD1 TRP A 19 20.785 -18.187 6.839 1.00 12.32 C ATOM 315 CD2 TRP A 19 20.387 -16.709 8.475 1.00 64.03 C ATOM 316 NE1 TRP A 19 20.373 -18.887 7.948 1.00 44.32 N ATOM 317 CE2 TRP A 19 20.124 -18.003 8.965 1.00 64.34 C ATOM 318 CE3 TRP A 19 20.208 -15.617 9.328 1.00 45.11 C ATOM 319 CZ2 TRP A 19 19.691 -18.232 10.268 1.00 44.20 C ATOM 320 CZ3 TRP A 19 19.778 -15.845 10.621 1.00 24.31 C ATOM 321 CH2 TRP A 19 19.525 -17.144 11.081 1.00 35.25 C ATOM 0 H TRP A 19 22.692 -14.373 4.345 1.00 10.23 H new ATOM 0 HA TRP A 19 23.094 -15.359 7.110 1.00 30.43 H new ATOM 0 HB2 TRP A 19 20.711 -14.823 6.493 1.00 45.52 H new ATOM 0 HB3 TRP A 19 20.823 -15.978 5.180 1.00 45.52 H new ATOM 0 HD1 TRP A 19 21.051 -18.629 5.890 1.00 12.32 H new ATOM 0 HE1 TRP A 19 20.269 -19.900 8.005 1.00 44.32 H new ATOM 0 HE3 TRP A 19 20.402 -14.612 8.983 1.00 45.11 H new ATOM 0 HZ2 TRP A 19 19.493 -19.232 10.624 1.00 44.20 H new ATOM 0 HZ3 TRP A 19 19.634 -15.008 11.288 1.00 24.31 H new ATOM 0 HH2 TRP A 19 19.192 -17.290 12.098 1.00 35.25 H new ATOM 332 N THR A 20 24.631 -16.984 5.926 1.00 3.04 N ATOM 333 CA THR A 20 25.395 -18.124 5.434 1.00 11.35 C ATOM 334 C THR A 20 25.407 -19.258 6.452 1.00 35.33 C ATOM 335 O THR A 20 26.468 -19.729 6.860 1.00 74.02 O ATOM 336 CB THR A 20 26.847 -17.728 5.107 1.00 1.23 C ATOM 337 OG1 THR A 20 27.587 -18.880 4.688 1.00 35.34 O ATOM 338 CG2 THR A 20 27.522 -17.098 6.317 1.00 71.14 C ATOM 0 H THR A 20 25.127 -16.405 6.604 1.00 3.04 H new ATOM 0 HA THR A 20 24.904 -18.463 4.522 1.00 11.35 H new ATOM 0 HB THR A 20 26.827 -16.996 4.299 1.00 1.23 H new ATOM 0 HG1 THR A 20 27.648 -19.517 5.430 1.00 35.34 H new ATOM 0 HG21 THR A 20 28.546 -16.827 6.062 1.00 71.14 H new ATOM 0 HG22 THR A 20 26.974 -16.205 6.615 1.00 71.14 H new ATOM 0 HG23 THR A 20 27.530 -17.811 7.141 1.00 71.14 H new ATOM 346 N GLY A 21 24.218 -19.694 6.859 1.00 22.54 N ATOM 347 CA GLY A 21 24.115 -20.772 7.826 1.00 13.44 C ATOM 348 C GLY A 21 24.832 -22.028 7.374 1.00 72.13 C ATOM 349 O GLY A 21 25.467 -22.060 6.320 1.00 62.23 O ATOM 0 H GLY A 21 23.325 -19.320 6.537 1.00 22.54 H new ATOM 0 HA2 GLY A 21 24.531 -20.443 8.778 1.00 13.44 H new ATOM 0 HA3 GLY A 21 23.063 -21.000 8.000 1.00 13.44 H new ATOM 353 N PRO A 22 24.735 -23.093 8.183 1.00 24.31 N ATOM 354 CA PRO A 22 25.375 -24.377 7.881 1.00 31.31 C ATOM 355 C PRO A 22 24.718 -25.090 6.704 1.00 53.52 C ATOM 356 O PRO A 22 25.204 -26.121 6.240 1.00 21.12 O ATOM 357 CB PRO A 22 25.181 -25.182 9.169 1.00 53.22 C ATOM 358 CG PRO A 22 23.973 -24.588 9.808 1.00 2.10 C ATOM 359 CD PRO A 22 23.994 -23.126 9.455 1.00 24.41 C ATOM 0 HA PRO A 22 26.419 -24.254 7.592 1.00 31.31 H new ATOM 0 HB2 PRO A 22 25.036 -26.241 8.956 1.00 53.22 H new ATOM 0 HB3 PRO A 22 26.052 -25.104 9.820 1.00 53.22 H new ATOM 0 HG2 PRO A 22 23.064 -25.065 9.442 1.00 2.10 H new ATOM 0 HG3 PRO A 22 23.994 -24.729 10.889 1.00 2.10 H new ATOM 0 HD2 PRO A 22 22.987 -22.725 9.344 1.00 24.41 H new ATOM 0 HD3 PRO A 22 24.490 -22.534 10.224 1.00 24.41 H new ATOM 367 N ARG A 23 23.610 -24.532 6.224 1.00 24.45 N ATOM 368 CA ARG A 23 22.886 -25.115 5.101 1.00 23.43 C ATOM 369 C ARG A 23 21.972 -24.082 4.449 1.00 61.51 C ATOM 370 O ARG A 23 21.121 -23.487 5.110 1.00 12.31 O ATOM 371 CB ARG A 23 22.064 -26.319 5.566 1.00 0.44 C ATOM 372 CG ARG A 23 21.516 -27.159 4.425 1.00 34.30 C ATOM 373 CD ARG A 23 22.602 -28.014 3.791 1.00 52.23 C ATOM 374 NE ARG A 23 23.152 -27.395 2.587 1.00 32.53 N ATOM 375 CZ ARG A 23 23.985 -28.014 1.758 1.00 31.41 C ATOM 376 NH1 ARG A 23 24.362 -29.262 2.001 1.00 75.24 N ATOM 377 NH2 ARG A 23 24.442 -27.385 0.683 1.00 5.03 N ATOM 0 H ARG A 23 23.195 -23.678 6.596 1.00 24.45 H new ATOM 0 HA ARG A 23 23.616 -25.446 4.363 1.00 23.43 H new ATOM 0 HB2 ARG A 23 22.685 -26.948 6.203 1.00 0.44 H new ATOM 0 HB3 ARG A 23 21.234 -25.967 6.178 1.00 0.44 H new ATOM 0 HG2 ARG A 23 20.716 -27.800 4.795 1.00 34.30 H new ATOM 0 HG3 ARG A 23 21.077 -26.507 3.670 1.00 34.30 H new ATOM 0 HD2 ARG A 23 23.402 -28.178 4.513 1.00 52.23 H new ATOM 0 HD3 ARG A 23 22.193 -28.993 3.541 1.00 52.23 H new ATOM 0 HE ARG A 23 22.882 -26.435 2.371 1.00 32.53 H new ATOM 0 HH11 ARG A 23 24.012 -29.749 2.826 1.00 75.24 H new ATOM 0 HH12 ARG A 23 25.002 -29.735 1.363 1.00 75.24 H new ATOM 0 HH21 ARG A 23 24.154 -26.425 0.493 1.00 5.03 H new ATOM 0 HH22 ARG A 23 25.082 -27.861 0.047 1.00 5.03 H new ATOM 391 N CYS A 24 22.155 -23.876 3.150 1.00 54.44 N ATOM 392 CA CYS A 24 21.347 -22.914 2.408 1.00 42.43 C ATOM 393 C CYS A 24 20.366 -23.626 1.482 1.00 23.23 C ATOM 394 O CYS A 24 20.407 -23.450 0.265 1.00 35.11 O ATOM 395 CB CYS A 24 22.246 -21.980 1.596 1.00 5.01 C ATOM 396 SG CYS A 24 23.261 -20.872 2.603 1.00 33.51 S ATOM 0 H CYS A 24 22.855 -24.361 2.589 1.00 54.44 H new ATOM 0 HA CYS A 24 20.778 -22.325 3.127 1.00 42.43 H new ATOM 0 HB2 CYS A 24 22.900 -22.581 0.965 1.00 5.01 H new ATOM 0 HB3 CYS A 24 21.623 -21.381 0.931 1.00 5.01 H new ATOM 0 HG CYS A 24 23.988 -20.124 1.827 1.00 33.51 H new TER 402 CYS A 24