USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 107 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 MET CE :methyl -163:sc= -0.0201 (180deg=-0.312) USER MOD Single : A 1 MET N :NH3+ -147:sc= -0.303 (180deg=-0.521) USER MOD Single : A 3 GLN :FLIP amide:sc= -0.33 F(o=-1.5,f=-0.33) USER MOD Single : A 6 GLN : amide:sc= -0.435 X(o=-0.43,f=-0.64) USER MOD Single : A 13 LYS NZ :NH3+ -150:sc= -0.198 (180deg=-1.41) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 3.008 -0.044 2.554 1.00 41.13 N ATOM 2 CA MET A 1 2.173 -0.733 3.532 1.00 0.20 C ATOM 3 C MET A 1 2.426 -0.195 4.937 1.00 15.25 C ATOM 4 O MET A 1 1.543 -0.233 5.795 1.00 12.54 O ATOM 5 CB MET A 1 2.443 -2.239 3.494 1.00 22.11 C ATOM 6 CG MET A 1 3.802 -2.627 4.054 1.00 61.32 C ATOM 7 SD MET A 1 4.051 -4.412 4.097 1.00 50.51 S ATOM 8 CE MET A 1 2.934 -4.879 5.416 1.00 51.20 C ATOM 0 H1 MET A 1 2.498 0.027 1.650 1.00 41.13 H new ATOM 0 H2 MET A 1 3.233 0.911 2.900 1.00 41.13 H new ATOM 0 H3 MET A 1 3.890 -0.577 2.413 1.00 41.13 H new ATOM 0 HA MET A 1 1.130 -0.551 3.274 1.00 0.20 H new ATOM 0 HB2 MET A 1 1.666 -2.754 4.059 1.00 22.11 H new ATOM 0 HB3 MET A 1 2.371 -2.587 2.464 1.00 22.11 H new ATOM 0 HG2 MET A 1 4.584 -2.169 3.448 1.00 61.32 H new ATOM 0 HG3 MET A 1 3.903 -2.225 5.062 1.00 61.32 H new ATOM 0 HE1 MET A 1 3.185 -5.880 5.768 1.00 51.20 H new ATOM 0 HE2 MET A 1 3.027 -4.171 6.239 1.00 51.20 H new ATOM 0 HE3 MET A 1 1.909 -4.872 5.045 1.00 51.20 H new ATOM 16 N TRP A 2 3.634 0.306 5.165 1.00 4.22 N ATOM 17 CA TRP A 2 4.002 0.852 6.467 1.00 64.12 C ATOM 18 C TRP A 2 3.869 2.371 6.478 1.00 53.51 C ATOM 19 O TRP A 2 4.445 3.058 5.635 1.00 12.43 O ATOM 20 CB TRP A 2 5.434 0.450 6.825 1.00 22.24 C ATOM 21 CG TRP A 2 5.584 -1.012 7.123 1.00 34.22 C ATOM 22 CD1 TRP A 2 4.838 -1.751 7.994 1.00 0.41 C ATOM 23 CD2 TRP A 2 6.542 -1.908 6.549 1.00 0.12 C ATOM 24 NE1 TRP A 2 5.273 -3.055 7.997 1.00 24.24 N ATOM 25 CE2 TRP A 2 6.318 -3.177 7.119 1.00 74.32 C ATOM 26 CE3 TRP A 2 7.565 -1.763 5.608 1.00 5.21 C ATOM 27 CZ2 TRP A 2 7.080 -4.291 6.778 1.00 24.15 C ATOM 28 CZ3 TRP A 2 8.322 -2.869 5.272 1.00 5.40 C ATOM 29 CH2 TRP A 2 8.077 -4.120 5.855 1.00 42.23 C ATOM 0 H TRP A 2 4.376 0.346 4.466 1.00 4.22 H new ATOM 0 HA TRP A 2 3.320 0.441 7.211 1.00 64.12 H new ATOM 0 HB2 TRP A 2 6.095 0.715 6.000 1.00 22.24 H new ATOM 0 HB3 TRP A 2 5.759 1.025 7.692 1.00 22.24 H new ATOM 0 HD1 TRP A 2 4.025 -1.368 8.593 1.00 0.41 H new ATOM 0 HE1 TRP A 2 4.882 -3.809 8.561 1.00 24.24 H new ATOM 0 HE3 TRP A 2 7.760 -0.804 5.152 1.00 5.21 H new ATOM 0 HZ2 TRP A 2 6.892 -5.256 7.225 1.00 24.15 H new ATOM 0 HZ3 TRP A 2 9.116 -2.768 4.547 1.00 5.40 H new ATOM 0 HH2 TRP A 2 8.686 -4.965 5.571 1.00 42.23 H new ATOM 39 N GLN A 3 3.107 2.887 7.436 1.00 5.22 N ATOM 40 CA GLN A 3 2.899 4.325 7.555 1.00 20.04 C ATOM 41 C GLN A 3 2.204 4.878 6.315 1.00 25.45 C ATOM 42 O GLN A 3 2.263 6.077 6.043 1.00 34.21 O ATOM 43 CB GLN A 3 4.235 5.039 7.768 1.00 14.12 C ATOM 44 CG GLN A 3 4.521 5.377 9.222 1.00 41.43 C ATOM 45 CD GLN A 3 4.558 6.871 9.478 1.00 45.23 C ATOM 46 OE1 GLN A 3 3.527 7.574 9.026 1.00 63.11 O flip ATOM 47 NE2 GLN A 3 5.503 7.386 10.075 1.00 63.24 N flip ATOM 0 H GLN A 3 2.623 2.331 8.141 1.00 5.22 H new ATOM 0 HA GLN A 3 2.258 4.505 8.418 1.00 20.04 H new ATOM 0 HB2 GLN A 3 5.038 4.410 7.385 1.00 14.12 H new ATOM 0 HB3 GLN A 3 4.243 5.958 7.182 1.00 14.12 H new ATOM 0 HG2 GLN A 3 3.757 4.923 9.853 1.00 41.43 H new ATOM 0 HG3 GLN A 3 5.476 4.939 9.512 1.00 41.43 H new ATOM 0 HE21 GLN A 3 6.275 6.806 10.405 1.00 63.24 H new ATOM 0 HE22 GLN A 3 5.514 8.393 10.240 1.00 63.24 H new ATOM 54 N ARG A 4 1.549 3.997 5.568 1.00 14.11 N ATOM 55 CA ARG A 4 0.845 4.398 4.355 1.00 3.40 C ATOM 56 C ARG A 4 -0.585 4.823 4.674 1.00 54.32 C ATOM 57 O ARG A 4 -1.164 5.661 3.980 1.00 24.24 O ATOM 58 CB ARG A 4 0.834 3.250 3.343 1.00 32.24 C ATOM 59 CG ARG A 4 1.886 3.390 2.255 1.00 40.44 C ATOM 60 CD ARG A 4 1.470 2.666 0.983 1.00 60.35 C ATOM 61 NE ARG A 4 0.397 3.366 0.282 1.00 53.11 N ATOM 62 CZ ARG A 4 0.597 4.423 -0.498 1.00 51.12 C ATOM 63 NH1 ARG A 4 1.821 4.899 -0.675 1.00 4.34 N ATOM 64 NH2 ARG A 4 -0.431 5.006 -1.103 1.00 43.54 N ATOM 0 H ARG A 4 1.490 3.001 5.780 1.00 14.11 H new ATOM 0 HA ARG A 4 1.372 5.249 3.923 1.00 3.40 H new ATOM 0 HB2 ARG A 4 0.992 2.309 3.871 1.00 32.24 H new ATOM 0 HB3 ARG A 4 -0.151 3.194 2.880 1.00 32.24 H new ATOM 0 HG2 ARG A 4 2.049 4.446 2.038 1.00 40.44 H new ATOM 0 HG3 ARG A 4 2.835 2.988 2.610 1.00 40.44 H new ATOM 0 HD2 ARG A 4 2.332 2.569 0.323 1.00 60.35 H new ATOM 0 HD3 ARG A 4 1.143 1.656 1.231 1.00 60.35 H new ATOM 0 HE ARG A 4 -0.557 3.025 0.397 1.00 53.11 H new ATOM 0 HH11 ARG A 4 2.613 4.454 -0.212 1.00 4.34 H new ATOM 0 HH12 ARG A 4 1.971 5.711 -1.274 1.00 4.34 H new ATOM 0 HH21 ARG A 4 -1.375 4.643 -0.969 1.00 43.54 H new ATOM 0 HH22 ARG A 4 -0.277 5.817 -1.702 1.00 43.54 H new ATOM 75 N ARG A 5 -1.151 4.239 5.725 1.00 32.21 N ATOM 76 CA ARG A 5 -2.514 4.557 6.133 1.00 41.12 C ATOM 77 C ARG A 5 -2.518 5.567 7.276 1.00 73.30 C ATOM 78 O ARG A 5 -3.572 6.061 7.677 1.00 13.13 O ATOM 79 CB ARG A 5 -3.250 3.285 6.560 1.00 20.31 C ATOM 80 CG ARG A 5 -3.106 2.138 5.573 1.00 53.14 C ATOM 81 CD ARG A 5 -3.601 2.529 4.189 1.00 10.41 C ATOM 82 NE ARG A 5 -5.019 2.879 4.193 1.00 5.45 N ATOM 83 CZ ARG A 5 -5.763 2.940 3.095 1.00 53.11 C ATOM 84 NH1 ARG A 5 -5.228 2.675 1.911 1.00 32.00 N ATOM 85 NH2 ARG A 5 -7.047 3.265 3.179 1.00 30.14 N ATOM 0 H ARG A 5 -0.687 3.543 6.309 1.00 32.21 H new ATOM 0 HA ARG A 5 -3.029 4.998 5.280 1.00 41.12 H new ATOM 0 HB2 ARG A 5 -2.873 2.966 7.532 1.00 20.31 H new ATOM 0 HB3 ARG A 5 -4.308 3.513 6.687 1.00 20.31 H new ATOM 0 HG2 ARG A 5 -2.060 1.836 5.515 1.00 53.14 H new ATOM 0 HG3 ARG A 5 -3.668 1.275 5.931 1.00 53.14 H new ATOM 0 HD2 ARG A 5 -3.020 3.375 3.822 1.00 10.41 H new ATOM 0 HD3 ARG A 5 -3.433 1.703 3.498 1.00 10.41 H new ATOM 0 HE ARG A 5 -5.462 3.088 5.088 1.00 5.45 H new ATOM 0 HH11 ARG A 5 -4.242 2.423 1.842 1.00 32.00 H new ATOM 0 HH12 ARG A 5 -5.803 2.723 1.070 1.00 32.00 H new ATOM 0 HH21 ARG A 5 -7.463 3.468 4.088 1.00 30.14 H new ATOM 0 HH22 ARG A 5 -7.618 3.312 2.335 1.00 30.14 H new ATOM 96 N GLN A 6 -1.332 5.869 7.797 1.00 71.03 N ATOM 97 CA GLN A 6 -1.201 6.820 8.895 1.00 15.44 C ATOM 98 C GLN A 6 -1.833 8.160 8.533 1.00 22.32 C ATOM 99 O GLN A 6 -2.330 8.876 9.402 1.00 74.43 O ATOM 100 CB GLN A 6 0.274 7.018 9.251 1.00 2.23 C ATOM 101 CG GLN A 6 0.602 6.676 10.695 1.00 72.14 C ATOM 102 CD GLN A 6 1.639 7.606 11.293 1.00 61.13 C ATOM 103 OE1 GLN A 6 1.560 8.825 11.140 1.00 72.24 O ATOM 104 NE2 GLN A 6 2.621 7.034 11.981 1.00 73.35 N ATOM 0 H GLN A 6 -0.450 5.469 7.477 1.00 71.03 H new ATOM 0 HA GLN A 6 -1.726 6.414 9.760 1.00 15.44 H new ATOM 0 HB2 GLN A 6 0.884 6.400 8.592 1.00 2.23 H new ATOM 0 HB3 GLN A 6 0.549 8.055 9.060 1.00 2.23 H new ATOM 0 HG2 GLN A 6 -0.309 6.722 11.291 1.00 72.14 H new ATOM 0 HG3 GLN A 6 0.966 5.650 10.748 1.00 72.14 H new ATOM 0 HE21 GLN A 6 2.648 6.020 12.083 1.00 73.35 H new ATOM 0 HE22 GLN A 6 3.348 7.609 12.407 1.00 73.35 H new ATOM 111 N ARG A 7 -1.809 8.492 7.247 1.00 51.34 N ATOM 112 CA ARG A 7 -2.379 9.747 6.771 1.00 14.32 C ATOM 113 C ARG A 7 -3.902 9.718 6.852 1.00 53.04 C ATOM 114 O ARG A 7 -4.550 10.762 6.918 1.00 53.13 O ATOM 115 CB ARG A 7 -1.939 10.018 5.331 1.00 52.40 C ATOM 116 CG ARG A 7 -0.589 10.707 5.226 1.00 53.41 C ATOM 117 CD ARG A 7 0.222 10.169 4.058 1.00 13.42 C ATOM 118 NE ARG A 7 1.580 9.807 4.454 1.00 15.52 N ATOM 119 CZ ARG A 7 2.568 10.686 4.578 1.00 42.23 C ATOM 120 NH1 ARG A 7 2.350 11.971 4.338 1.00 23.51 N ATOM 121 NH2 ARG A 7 3.777 10.279 4.944 1.00 32.05 N ATOM 0 H ARG A 7 -1.401 7.910 6.516 1.00 51.34 H new ATOM 0 HA ARG A 7 -2.014 10.549 7.412 1.00 14.32 H new ATOM 0 HB2 ARG A 7 -1.898 9.073 4.789 1.00 52.40 H new ATOM 0 HB3 ARG A 7 -2.692 10.635 4.840 1.00 52.40 H new ATOM 0 HG2 ARG A 7 -0.736 11.780 5.105 1.00 53.41 H new ATOM 0 HG3 ARG A 7 -0.033 10.564 6.153 1.00 53.41 H new ATOM 0 HD2 ARG A 7 -0.279 9.295 3.641 1.00 13.42 H new ATOM 0 HD3 ARG A 7 0.263 10.920 3.269 1.00 13.42 H new ATOM 0 HE ARG A 7 1.781 8.826 4.646 1.00 15.52 H new ATOM 0 HH11 ARG A 7 1.422 12.287 4.057 1.00 23.51 H new ATOM 0 HH12 ARG A 7 3.110 12.644 4.434 1.00 23.51 H new ATOM 0 HH21 ARG A 7 3.948 9.291 5.130 1.00 32.05 H new ATOM 0 HH22 ARG A 7 4.535 10.954 5.039 1.00 32.05 H new ATOM 132 N ARG A 8 -4.468 8.515 6.847 1.00 3.24 N ATOM 133 CA ARG A 8 -5.914 8.350 6.918 1.00 72.03 C ATOM 134 C ARG A 8 -6.363 8.104 8.355 1.00 75.32 C ATOM 135 O ARG A 8 -7.459 8.502 8.751 1.00 14.45 O ATOM 136 CB ARG A 8 -6.360 7.189 6.028 1.00 42.23 C ATOM 137 CG ARG A 8 -6.605 7.588 4.582 1.00 62.12 C ATOM 138 CD ARG A 8 -5.975 6.597 3.616 1.00 74.12 C ATOM 139 NE ARG A 8 -6.081 7.042 2.229 1.00 50.25 N ATOM 140 CZ ARG A 8 -5.401 8.069 1.732 1.00 52.05 C ATOM 141 NH1 ARG A 8 -4.571 8.754 2.505 1.00 34.50 N ATOM 142 NH2 ARG A 8 -5.552 8.413 0.459 1.00 41.01 N ATOM 0 H ARG A 8 -3.946 7.640 6.794 1.00 3.24 H new ATOM 0 HA ARG A 8 -6.377 9.270 6.563 1.00 72.03 H new ATOM 0 HB2 ARG A 8 -5.600 6.408 6.057 1.00 42.23 H new ATOM 0 HB3 ARG A 8 -7.274 6.759 6.437 1.00 42.23 H new ATOM 0 HG2 ARG A 8 -7.677 7.647 4.396 1.00 62.12 H new ATOM 0 HG3 ARG A 8 -6.196 8.582 4.403 1.00 62.12 H new ATOM 0 HD2 ARG A 8 -4.925 6.458 3.873 1.00 74.12 H new ATOM 0 HD3 ARG A 8 -6.461 5.627 3.724 1.00 74.12 H new ATOM 0 HE ARG A 8 -6.712 6.536 1.608 1.00 50.25 H new ATOM 0 HH11 ARG A 8 -4.453 8.493 3.484 1.00 34.50 H new ATOM 0 HH12 ARG A 8 -4.050 9.542 2.121 1.00 34.50 H new ATOM 0 HH21 ARG A 8 -6.191 7.889 -0.139 1.00 41.01 H new ATOM 0 HH22 ARG A 8 -5.029 9.202 0.078 1.00 41.01 H new ATOM 153 N GLY A 9 -5.508 7.447 9.133 1.00 61.32 N ATOM 154 CA GLY A 9 -5.836 7.161 10.518 1.00 1.21 C ATOM 155 C GLY A 9 -5.828 5.675 10.819 1.00 73.03 C ATOM 156 O GLY A 9 -6.393 5.236 11.821 1.00 21.02 O ATOM 0 H GLY A 9 -4.595 7.108 8.830 1.00 61.32 H new ATOM 0 HA2 GLY A 9 -5.122 7.665 11.169 1.00 1.21 H new ATOM 0 HA3 GLY A 9 -6.820 7.570 10.747 1.00 1.21 H new ATOM 160 N GLU A 10 -5.189 4.899 9.949 1.00 10.14 N ATOM 161 CA GLU A 10 -5.114 3.454 10.127 1.00 64.12 C ATOM 162 C GLU A 10 -3.666 3.002 10.297 1.00 41.32 C ATOM 163 O GLU A 10 -3.402 1.904 10.788 1.00 72.02 O ATOM 164 CB GLU A 10 -5.747 2.737 8.933 1.00 4.22 C ATOM 165 CG GLU A 10 -7.193 2.333 9.163 1.00 42.34 C ATOM 166 CD GLU A 10 -7.379 0.828 9.202 1.00 41.02 C ATOM 167 OE1 GLU A 10 -7.066 0.219 10.247 1.00 72.12 O ATOM 168 OE2 GLU A 10 -7.837 0.259 8.189 1.00 21.13 O ATOM 0 H GLU A 10 -4.716 5.247 9.115 1.00 10.14 H new ATOM 0 HA GLU A 10 -5.666 3.195 11.031 1.00 64.12 H new ATOM 0 HB2 GLU A 10 -5.695 3.387 8.060 1.00 4.22 H new ATOM 0 HB3 GLU A 10 -5.162 1.847 8.703 1.00 4.22 H new ATOM 0 HG2 GLU A 10 -7.542 2.763 10.102 1.00 42.34 H new ATOM 0 HG3 GLU A 10 -7.814 2.752 8.371 1.00 42.34 H new ATOM 173 N GLU A 11 -2.733 3.854 9.887 1.00 75.33 N ATOM 174 CA GLU A 11 -1.313 3.542 9.992 1.00 33.21 C ATOM 175 C GLU A 11 -0.904 2.511 8.943 1.00 63.22 C ATOM 176 O GLU A 11 -0.069 2.785 8.081 1.00 52.23 O ATOM 177 CB GLU A 11 -0.986 3.019 11.392 1.00 22.15 C ATOM 178 CG GLU A 11 0.462 3.234 11.799 1.00 11.41 C ATOM 179 CD GLU A 11 0.613 4.268 12.897 1.00 14.25 C ATOM 180 OE1 GLU A 11 -0.263 5.151 13.005 1.00 30.42 O ATOM 181 OE2 GLU A 11 1.608 4.194 13.648 1.00 73.33 O ATOM 0 H GLU A 11 -2.935 4.767 9.479 1.00 75.33 H new ATOM 0 HA GLU A 11 -0.751 4.459 9.814 1.00 33.21 H new ATOM 0 HB2 GLU A 11 -1.635 3.512 12.116 1.00 22.15 H new ATOM 0 HB3 GLU A 11 -1.212 1.954 11.435 1.00 22.15 H new ATOM 0 HG2 GLU A 11 0.885 2.288 12.136 1.00 11.41 H new ATOM 0 HG3 GLU A 11 1.037 3.548 10.928 1.00 11.41 H new ATOM 186 N ARG A 12 -1.497 1.325 9.026 1.00 44.41 N ATOM 187 CA ARG A 12 -1.194 0.252 8.087 1.00 23.15 C ATOM 188 C ARG A 12 -2.467 -0.276 7.434 1.00 32.31 C ATOM 189 O ARG A 12 -3.555 -0.184 8.004 1.00 32.35 O ATOM 190 CB ARG A 12 -0.463 -0.888 8.800 1.00 33.34 C ATOM 191 CG ARG A 12 0.836 -0.458 9.463 1.00 63.03 C ATOM 192 CD ARG A 12 1.064 -1.198 10.773 1.00 54.53 C ATOM 193 NE ARG A 12 1.352 -2.614 10.558 1.00 23.15 N ATOM 194 CZ ARG A 12 1.260 -3.535 11.510 1.00 63.21 C ATOM 195 NH1 ARG A 12 0.889 -3.191 12.736 1.00 60.11 N ATOM 196 NH2 ARG A 12 1.540 -4.803 11.239 1.00 15.22 N ATOM 0 H ARG A 12 -2.190 1.083 9.734 1.00 44.41 H new ATOM 0 HA ARG A 12 -0.548 0.658 7.308 1.00 23.15 H new ATOM 0 HB2 ARG A 12 -1.123 -1.315 9.555 1.00 33.34 H new ATOM 0 HB3 ARG A 12 -0.249 -1.678 8.080 1.00 33.34 H new ATOM 0 HG2 ARG A 12 1.670 -0.646 8.787 1.00 63.03 H new ATOM 0 HG3 ARG A 12 0.813 0.616 9.649 1.00 63.03 H new ATOM 0 HD2 ARG A 12 1.893 -0.737 11.310 1.00 54.53 H new ATOM 0 HD3 ARG A 12 0.181 -1.099 11.404 1.00 54.53 H new ATOM 0 HE ARG A 12 1.639 -2.911 9.626 1.00 23.15 H new ATOM 0 HH11 ARG A 12 0.674 -2.217 12.949 1.00 60.11 H new ATOM 0 HH12 ARG A 12 0.819 -3.900 13.466 1.00 60.11 H new ATOM 0 HH21 ARG A 12 1.827 -5.072 10.298 1.00 15.22 H new ATOM 0 HH22 ARG A 12 1.469 -5.509 11.972 1.00 15.22 H new ATOM 207 N LYS A 13 -2.326 -0.829 6.234 1.00 32.31 N ATOM 208 CA LYS A 13 -3.464 -1.372 5.503 1.00 11.42 C ATOM 209 C LYS A 13 -4.102 -2.527 6.268 1.00 42.20 C ATOM 210 O LYS A 13 -3.418 -3.464 6.682 1.00 33.42 O ATOM 211 CB LYS A 13 -3.025 -1.847 4.115 1.00 25.40 C ATOM 212 CG LYS A 13 -2.549 -0.724 3.211 1.00 32.01 C ATOM 213 CD LYS A 13 -1.502 -1.209 2.223 1.00 1.54 C ATOM 214 CE LYS A 13 -2.143 -1.844 0.998 1.00 45.12 C ATOM 215 NZ LYS A 13 -2.735 -3.175 1.308 1.00 73.53 N ATOM 0 H LYS A 13 -1.434 -0.913 5.747 1.00 32.31 H new ATOM 0 HA LYS A 13 -4.204 -0.580 5.393 1.00 11.42 H new ATOM 0 HB2 LYS A 13 -2.223 -2.577 4.227 1.00 25.40 H new ATOM 0 HB3 LYS A 13 -3.859 -2.360 3.635 1.00 25.40 H new ATOM 0 HG2 LYS A 13 -3.398 -0.308 2.668 1.00 32.01 H new ATOM 0 HG3 LYS A 13 -2.133 0.081 3.817 1.00 32.01 H new ATOM 0 HD2 LYS A 13 -0.876 -0.372 1.915 1.00 1.54 H new ATOM 0 HD3 LYS A 13 -0.849 -1.933 2.710 1.00 1.54 H new ATOM 0 HE2 LYS A 13 -2.918 -1.183 0.610 1.00 45.12 H new ATOM 0 HE3 LYS A 13 -1.395 -1.953 0.212 1.00 45.12 H new ATOM 0 HZ1 LYS A 13 -2.697 -3.778 0.461 1.00 73.53 H new ATOM 0 HZ2 LYS A 13 -2.197 -3.624 2.077 1.00 73.53 H new ATOM 0 HZ3 LYS A 13 -3.725 -3.054 1.603 1.00 73.53 H new ATOM 225 N ALA A 14 -5.416 -2.455 6.453 1.00 14.04 N ATOM 226 CA ALA A 14 -6.146 -3.495 7.166 1.00 12.51 C ATOM 227 C ALA A 14 -7.382 -3.930 6.387 1.00 53.35 C ATOM 228 O ALA A 14 -7.882 -3.216 5.517 1.00 30.42 O ATOM 229 CB ALA A 14 -6.538 -3.010 8.553 1.00 61.01 C ATOM 0 H ALA A 14 -5.997 -1.686 6.118 1.00 14.04 H new ATOM 0 HA ALA A 14 -5.490 -4.359 7.268 1.00 12.51 H new ATOM 0 HB1 ALA A 14 -7.083 -3.798 9.073 1.00 61.01 H new ATOM 0 HB2 ALA A 14 -5.640 -2.756 9.117 1.00 61.01 H new ATOM 0 HB3 ALA A 14 -7.172 -2.128 8.464 1.00 61.01 H new ATOM 235 N PRO A 15 -7.890 -5.131 6.703 1.00 12.41 N ATOM 236 CA PRO A 15 -9.075 -5.688 6.043 1.00 4.25 C ATOM 237 C PRO A 15 -10.351 -4.942 6.416 1.00 32.31 C ATOM 238 O PRO A 15 -11.207 -5.473 7.123 1.00 10.42 O ATOM 239 CB PRO A 15 -9.126 -7.127 6.562 1.00 41.42 C ATOM 240 CG PRO A 15 -8.417 -7.083 7.872 1.00 53.55 C ATOM 241 CD PRO A 15 -7.346 -6.037 7.728 1.00 40.42 C ATOM 0 HA PRO A 15 -9.010 -5.614 4.958 1.00 4.25 H new ATOM 0 HB2 PRO A 15 -10.154 -7.469 6.680 1.00 41.42 H new ATOM 0 HB3 PRO A 15 -8.638 -7.815 5.871 1.00 41.42 H new ATOM 0 HG2 PRO A 15 -9.104 -6.830 8.679 1.00 53.55 H new ATOM 0 HG3 PRO A 15 -7.984 -8.054 8.115 1.00 53.55 H new ATOM 0 HD2 PRO A 15 -7.163 -5.517 8.668 1.00 40.42 H new ATOM 0 HD3 PRO A 15 -6.397 -6.474 7.416 1.00 40.42 H new TER 246 PRO A 15