USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 165 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot -150:sc= 0.879 USER MOD Single : A 9 LYS NZ :NH3+ 170:sc= 1.3 (180deg=1.22) USER MOD Single : A 15 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0147) USER MOD Single : A 16 LYS NZ :NH3+ -166:sc= -0.0131 (180deg=-0.219) USER MOD Single : A 17 TYR OH : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.301 2.666 -0.188 1.00 52.13 N ATOM 2 CA GLY A 1 1.045 1.526 -0.772 1.00 1.54 C ATOM 3 C GLY A 1 0.478 1.098 -2.107 1.00 34.12 C ATOM 4 O GLY A 1 -0.558 0.439 -2.166 1.00 24.23 O ATOM 0 H1 GLY A 1 0.724 2.925 0.726 1.00 52.13 H new ATOM 0 H2 GLY A 1 0.348 3.479 -0.835 1.00 52.13 H new ATOM 0 H3 GLY A 1 -0.693 2.395 -0.045 1.00 52.13 H new ATOM 0 HA2 GLY A 1 2.092 1.803 -0.896 1.00 1.54 H new ATOM 0 HA3 GLY A 1 1.017 0.684 -0.081 1.00 1.54 H new ATOM 10 N GLY A 2 1.168 1.460 -3.178 1.00 54.43 N ATOM 11 CA GLY A 2 0.692 1.161 -4.512 1.00 24.23 C ATOM 12 C GLY A 2 1.686 0.349 -5.318 1.00 12.23 C ATOM 13 O GLY A 2 2.549 -0.322 -4.750 1.00 44.32 O ATOM 0 H GLY A 2 2.057 1.960 -3.146 1.00 54.43 H new ATOM 0 HA2 GLY A 2 -0.248 0.614 -4.444 1.00 24.23 H new ATOM 0 HA3 GLY A 2 0.481 2.093 -5.036 1.00 24.23 H new ATOM 17 N LEU A 3 1.576 0.434 -6.641 1.00 62.30 N ATOM 18 CA LEU A 3 2.408 -0.360 -7.544 1.00 32.52 C ATOM 19 C LEU A 3 3.885 -0.002 -7.405 1.00 62.25 C ATOM 20 O LEU A 3 4.739 -0.880 -7.353 1.00 25.32 O ATOM 21 CB LEU A 3 1.957 -0.174 -8.996 1.00 33.31 C ATOM 22 CG LEU A 3 0.544 -0.675 -9.305 1.00 52.52 C ATOM 23 CD1 LEU A 3 0.184 -0.393 -10.756 1.00 3.31 C ATOM 24 CD2 LEU A 3 0.427 -2.164 -9.010 1.00 35.24 C ATOM 0 H LEU A 3 0.914 1.049 -7.115 1.00 62.30 H new ATOM 0 HA LEU A 3 2.286 -1.407 -7.265 1.00 32.52 H new ATOM 0 HB2 LEU A 3 2.013 0.886 -9.245 1.00 33.31 H new ATOM 0 HB3 LEU A 3 2.660 -0.692 -9.648 1.00 33.31 H new ATOM 0 HG LEU A 3 -0.157 -0.140 -8.664 1.00 52.52 H new ATOM 0 HD11 LEU A 3 -0.824 -0.756 -10.958 1.00 3.31 H new ATOM 0 HD12 LEU A 3 0.227 0.681 -10.939 1.00 3.31 H new ATOM 0 HD13 LEU A 3 0.891 -0.901 -11.412 1.00 3.31 H new ATOM 0 HD21 LEU A 3 -0.585 -2.501 -9.236 1.00 35.24 H new ATOM 0 HD22 LEU A 3 1.139 -2.714 -9.626 1.00 35.24 H new ATOM 0 HD23 LEU A 3 0.643 -2.344 -7.957 1.00 35.24 H new ATOM 36 N ARG A 4 4.188 1.287 -7.332 1.00 32.24 N ATOM 37 CA ARG A 4 5.576 1.726 -7.181 1.00 3.22 C ATOM 38 C ARG A 4 6.060 1.512 -5.750 1.00 25.13 C ATOM 39 O ARG A 4 7.261 1.451 -5.487 1.00 75.01 O ATOM 40 CB ARG A 4 5.755 3.196 -7.586 1.00 54.34 C ATOM 41 CG ARG A 4 4.797 4.167 -6.908 1.00 22.05 C ATOM 42 CD ARG A 4 3.513 4.339 -7.705 1.00 1.43 C ATOM 43 NE ARG A 4 3.794 4.738 -9.084 1.00 20.14 N ATOM 44 CZ ARG A 4 3.482 5.924 -9.599 1.00 32.33 C ATOM 45 NH1 ARG A 4 2.849 6.833 -8.866 1.00 61.43 N ATOM 46 NH2 ARG A 4 3.793 6.197 -10.855 1.00 73.32 N ATOM 0 H ARG A 4 3.503 2.042 -7.374 1.00 32.24 H new ATOM 0 HA ARG A 4 6.181 1.117 -7.853 1.00 3.22 H new ATOM 0 HB2 ARG A 4 6.777 3.499 -7.360 1.00 54.34 H new ATOM 0 HB3 ARG A 4 5.630 3.279 -8.666 1.00 54.34 H new ATOM 0 HG2 ARG A 4 4.559 3.805 -5.908 1.00 22.05 H new ATOM 0 HG3 ARG A 4 5.284 5.135 -6.789 1.00 22.05 H new ATOM 0 HD2 ARG A 4 2.952 3.404 -7.701 1.00 1.43 H new ATOM 0 HD3 ARG A 4 2.884 5.090 -7.228 1.00 1.43 H new ATOM 0 HE ARG A 4 4.260 4.063 -9.690 1.00 20.14 H new ATOM 0 HH11 ARG A 4 2.598 6.624 -7.900 1.00 61.43 H new ATOM 0 HH12 ARG A 4 2.614 7.740 -9.269 1.00 61.43 H new ATOM 0 HH21 ARG A 4 4.271 5.499 -11.425 1.00 73.32 H new ATOM 0 HH22 ARG A 4 3.555 7.105 -11.253 1.00 73.32 H new ATOM 60 N SER A 5 5.116 1.380 -4.834 1.00 63.54 N ATOM 61 CA SER A 5 5.434 1.163 -3.434 1.00 12.12 C ATOM 62 C SER A 5 5.835 -0.288 -3.203 1.00 53.00 C ATOM 63 O SER A 5 6.456 -0.602 -2.191 1.00 61.50 O ATOM 64 CB SER A 5 4.235 1.515 -2.563 1.00 54.12 C ATOM 65 OG SER A 5 3.618 2.708 -3.011 1.00 1.33 O ATOM 0 H SER A 5 4.117 1.420 -5.037 1.00 63.54 H new ATOM 0 HA SER A 5 6.270 1.807 -3.163 1.00 12.12 H new ATOM 0 HB2 SER A 5 3.514 0.698 -2.583 1.00 54.12 H new ATOM 0 HB3 SER A 5 4.555 1.633 -1.528 1.00 54.12 H new ATOM 0 HG SER A 5 3.207 3.170 -2.250 1.00 1.33 H new ATOM 71 N LEU A 6 5.471 -1.151 -4.165 1.00 2.44 N ATOM 72 CA LEU A 6 5.684 -2.603 -4.089 1.00 43.24 C ATOM 73 C LEU A 6 7.036 -2.960 -3.479 1.00 53.32 C ATOM 74 O LEU A 6 7.115 -3.870 -2.657 1.00 4.10 O ATOM 75 CB LEU A 6 5.543 -3.214 -5.494 1.00 3.20 C ATOM 76 CG LEU A 6 5.538 -4.748 -5.578 1.00 51.51 C ATOM 77 CD1 LEU A 6 4.814 -5.201 -6.835 1.00 5.50 C ATOM 78 CD2 LEU A 6 6.955 -5.304 -5.582 1.00 60.14 C ATOM 0 H LEU A 6 5.015 -0.855 -5.028 1.00 2.44 H new ATOM 0 HA LEU A 6 4.924 -3.020 -3.428 1.00 43.24 H new ATOM 0 HB2 LEU A 6 4.617 -2.845 -5.935 1.00 3.20 H new ATOM 0 HB3 LEU A 6 6.360 -2.841 -6.111 1.00 3.20 H new ATOM 0 HG LEU A 6 5.019 -5.128 -4.698 1.00 51.51 H new ATOM 0 HD11 LEU A 6 4.817 -6.290 -6.884 1.00 5.50 H new ATOM 0 HD12 LEU A 6 3.785 -4.841 -6.812 1.00 5.50 H new ATOM 0 HD13 LEU A 6 5.320 -4.797 -7.712 1.00 5.50 H new ATOM 0 HD21 LEU A 6 6.919 -6.392 -5.642 1.00 60.14 H new ATOM 0 HD22 LEU A 6 7.498 -4.911 -6.442 1.00 60.14 H new ATOM 0 HD23 LEU A 6 7.465 -5.008 -4.665 1.00 60.14 H new ATOM 90 N GLY A 7 8.080 -2.228 -3.865 1.00 51.45 N ATOM 91 CA GLY A 7 9.409 -2.478 -3.339 1.00 71.53 C ATOM 92 C GLY A 7 9.429 -2.635 -1.828 1.00 31.02 C ATOM 93 O GLY A 7 9.860 -3.666 -1.319 1.00 5.04 O ATOM 0 H GLY A 7 8.026 -1.462 -4.537 1.00 51.45 H new ATOM 0 HA2 GLY A 7 9.812 -3.381 -3.798 1.00 71.53 H new ATOM 0 HA3 GLY A 7 10.067 -1.656 -3.622 1.00 71.53 H new ATOM 97 N ARG A 8 8.943 -1.626 -1.114 1.00 50.43 N ATOM 98 CA ARG A 8 8.906 -1.667 0.344 1.00 1.51 C ATOM 99 C ARG A 8 7.580 -2.247 0.848 1.00 62.31 C ATOM 100 O ARG A 8 7.495 -2.729 1.977 1.00 34.25 O ATOM 101 CB ARG A 8 9.148 -0.263 0.919 1.00 54.12 C ATOM 102 CG ARG A 8 9.025 -0.180 2.434 1.00 0.03 C ATOM 103 CD ARG A 8 9.735 1.047 2.999 1.00 13.22 C ATOM 104 NE ARG A 8 9.455 2.266 2.234 1.00 44.33 N ATOM 105 CZ ARG A 8 8.674 3.258 2.664 1.00 73.23 C ATOM 106 NH1 ARG A 8 8.088 3.185 3.853 1.00 2.25 N ATOM 107 NH2 ARG A 8 8.497 4.335 1.910 1.00 30.30 N ATOM 0 H ARG A 8 8.569 -0.769 -1.521 1.00 50.43 H new ATOM 0 HA ARG A 8 9.703 -2.325 0.690 1.00 1.51 H new ATOM 0 HB2 ARG A 8 10.144 0.070 0.628 1.00 54.12 H new ATOM 0 HB3 ARG A 8 8.436 0.429 0.469 1.00 54.12 H new ATOM 0 HG2 ARG A 8 7.971 -0.149 2.711 1.00 0.03 H new ATOM 0 HG3 ARG A 8 9.446 -1.080 2.882 1.00 0.03 H new ATOM 0 HD2 ARG A 8 9.428 1.194 4.034 1.00 13.22 H new ATOM 0 HD3 ARG A 8 10.810 0.868 3.008 1.00 13.22 H new ATOM 0 HE ARG A 8 9.885 2.362 1.314 1.00 44.33 H new ATOM 0 HH11 ARG A 8 8.234 2.367 4.444 1.00 2.25 H new ATOM 0 HH12 ARG A 8 7.492 3.947 4.176 1.00 2.25 H new ATOM 0 HH21 ARG A 8 8.958 4.404 1.003 1.00 30.30 H new ATOM 0 HH22 ARG A 8 7.900 5.094 2.238 1.00 30.30 H new ATOM 121 N LYS A 9 6.557 -2.219 -0.003 1.00 75.55 N ATOM 122 CA LYS A 9 5.224 -2.703 0.365 1.00 70.43 C ATOM 123 C LYS A 9 5.250 -4.194 0.718 1.00 75.33 C ATOM 124 O LYS A 9 4.397 -4.684 1.458 1.00 74.13 O ATOM 125 CB LYS A 9 4.227 -2.444 -0.773 1.00 60.01 C ATOM 126 CG LYS A 9 2.785 -2.774 -0.416 1.00 1.01 C ATOM 127 CD LYS A 9 1.828 -2.417 -1.543 1.00 1.52 C ATOM 128 CE LYS A 9 0.391 -2.750 -1.170 1.00 41.44 C ATOM 129 NZ LYS A 9 -0.573 -2.342 -2.227 1.00 24.42 N ATOM 0 H LYS A 9 6.624 -1.865 -0.957 1.00 75.55 H new ATOM 0 HA LYS A 9 4.902 -2.153 1.249 1.00 70.43 H new ATOM 0 HB2 LYS A 9 4.288 -1.396 -1.065 1.00 60.01 H new ATOM 0 HB3 LYS A 9 4.520 -3.034 -1.641 1.00 60.01 H new ATOM 0 HG2 LYS A 9 2.701 -3.837 -0.191 1.00 1.01 H new ATOM 0 HG3 LYS A 9 2.501 -2.233 0.487 1.00 1.01 H new ATOM 0 HD2 LYS A 9 1.911 -1.354 -1.771 1.00 1.52 H new ATOM 0 HD3 LYS A 9 2.107 -2.959 -2.446 1.00 1.52 H new ATOM 0 HE2 LYS A 9 0.302 -3.822 -0.994 1.00 41.44 H new ATOM 0 HE3 LYS A 9 0.135 -2.251 -0.235 1.00 41.44 H new ATOM 0 HZ1 LYS A 9 -1.511 -2.736 -2.012 1.00 24.42 H new ATOM 0 HZ2 LYS A 9 -0.632 -1.304 -2.261 1.00 24.42 H new ATOM 0 HZ3 LYS A 9 -0.250 -2.701 -3.148 1.00 24.42 H new ATOM 143 N ILE A 10 6.234 -4.909 0.189 1.00 33.43 N ATOM 144 CA ILE A 10 6.376 -6.333 0.459 1.00 31.44 C ATOM 145 C ILE A 10 6.973 -6.577 1.849 1.00 61.45 C ATOM 146 O ILE A 10 6.597 -7.536 2.533 1.00 3.02 O ATOM 147 CB ILE A 10 7.271 -7.016 -0.605 1.00 50.41 C ATOM 148 CG1 ILE A 10 6.681 -6.832 -2.008 1.00 72.23 C ATOM 149 CG2 ILE A 10 7.447 -8.498 -0.293 1.00 43.10 C ATOM 150 CD1 ILE A 10 5.284 -7.392 -2.158 1.00 33.04 C ATOM 0 H ILE A 10 6.947 -4.525 -0.431 1.00 33.43 H new ATOM 0 HA ILE A 10 5.377 -6.767 0.419 1.00 31.44 H new ATOM 0 HB ILE A 10 8.251 -6.540 -0.578 1.00 50.41 H new ATOM 0 HG12 ILE A 10 6.665 -5.769 -2.249 1.00 72.23 H new ATOM 0 HG13 ILE A 10 7.336 -7.314 -2.734 1.00 72.23 H new ATOM 0 HG21 ILE A 10 8.079 -8.957 -1.053 1.00 43.10 H new ATOM 0 HG22 ILE A 10 7.915 -8.611 0.685 1.00 43.10 H new ATOM 0 HG23 ILE A 10 6.473 -8.987 -0.287 1.00 43.10 H new ATOM 0 HD11 ILE A 10 4.932 -7.225 -3.176 1.00 33.04 H new ATOM 0 HD12 ILE A 10 5.296 -8.462 -1.949 1.00 33.04 H new ATOM 0 HD13 ILE A 10 4.615 -6.893 -1.457 1.00 33.04 H new ATOM 162 N LEU A 11 7.868 -5.685 2.273 1.00 11.44 N ATOM 163 CA LEU A 11 8.639 -5.873 3.508 1.00 62.11 C ATOM 164 C LEU A 11 7.748 -5.963 4.741 1.00 15.13 C ATOM 165 O LEU A 11 8.078 -6.661 5.700 1.00 71.40 O ATOM 166 CB LEU A 11 9.655 -4.738 3.701 1.00 60.34 C ATOM 167 CG LEU A 11 10.960 -4.862 2.908 1.00 12.01 C ATOM 168 CD1 LEU A 11 11.650 -6.181 3.218 1.00 21.23 C ATOM 169 CD2 LEU A 11 10.707 -4.731 1.416 1.00 52.13 C ATOM 0 H LEU A 11 8.080 -4.819 1.778 1.00 11.44 H new ATOM 0 HA LEU A 11 9.165 -6.821 3.398 1.00 62.11 H new ATOM 0 HB2 LEU A 11 9.176 -3.798 3.428 1.00 60.34 H new ATOM 0 HB3 LEU A 11 9.902 -4.674 4.761 1.00 60.34 H new ATOM 0 HG LEU A 11 11.617 -4.047 3.212 1.00 12.01 H new ATOM 0 HD11 LEU A 11 12.575 -6.251 2.646 1.00 21.23 H new ATOM 0 HD12 LEU A 11 11.878 -6.231 4.283 1.00 21.23 H new ATOM 0 HD13 LEU A 11 10.993 -7.008 2.948 1.00 21.23 H new ATOM 0 HD21 LEU A 11 11.650 -4.823 0.878 1.00 52.13 H new ATOM 0 HD22 LEU A 11 10.026 -5.518 1.092 1.00 52.13 H new ATOM 0 HD23 LEU A 11 10.263 -3.758 1.206 1.00 52.13 H new ATOM 181 N ARG A 12 6.621 -5.264 4.714 1.00 13.34 N ATOM 182 CA ARG A 12 5.723 -5.232 5.865 1.00 2.20 C ATOM 183 C ARG A 12 5.115 -6.607 6.132 1.00 34.23 C ATOM 184 O ARG A 12 4.707 -6.903 7.258 1.00 11.22 O ATOM 185 CB ARG A 12 4.606 -4.210 5.655 1.00 5.12 C ATOM 186 CG ARG A 12 3.668 -4.555 4.511 1.00 42.40 C ATOM 187 CD ARG A 12 2.469 -3.632 4.484 1.00 40.44 C ATOM 188 NE ARG A 12 1.698 -3.707 5.724 1.00 60.40 N ATOM 189 CZ ARG A 12 0.832 -2.781 6.117 1.00 53.12 C ATOM 190 NH1 ARG A 12 0.626 -1.700 5.374 1.00 3.21 N ATOM 191 NH2 ARG A 12 0.173 -2.933 7.258 1.00 72.32 N ATOM 0 H ARG A 12 6.307 -4.714 3.914 1.00 13.34 H new ATOM 0 HA ARG A 12 6.316 -4.939 6.731 1.00 2.20 H new ATOM 0 HB2 ARG A 12 4.027 -4.124 6.574 1.00 5.12 H new ATOM 0 HB3 ARG A 12 5.051 -3.233 5.466 1.00 5.12 H new ATOM 0 HG2 ARG A 12 4.204 -4.485 3.565 1.00 42.40 H new ATOM 0 HG3 ARG A 12 3.333 -5.587 4.612 1.00 42.40 H new ATOM 0 HD2 ARG A 12 2.803 -2.607 4.325 1.00 40.44 H new ATOM 0 HD3 ARG A 12 1.829 -3.893 3.641 1.00 40.44 H new ATOM 0 HE ARG A 12 1.834 -4.521 6.324 1.00 60.40 H new ATOM 0 HH11 ARG A 12 1.134 -1.579 4.498 1.00 3.21 H new ATOM 0 HH12 ARG A 12 -0.040 -0.991 5.679 1.00 3.21 H new ATOM 0 HH21 ARG A 12 0.332 -3.761 7.832 1.00 72.32 H new ATOM 0 HH22 ARG A 12 -0.493 -2.222 7.561 1.00 72.32 H new ATOM 205 N ALA A 13 5.070 -7.437 5.088 1.00 45.24 N ATOM 206 CA ALA A 13 4.472 -8.766 5.160 1.00 71.44 C ATOM 207 C ALA A 13 3.038 -8.704 5.679 1.00 24.21 C ATOM 208 O ALA A 13 2.783 -8.933 6.863 1.00 71.24 O ATOM 209 CB ALA A 13 5.318 -9.699 6.019 1.00 63.11 C ATOM 0 H ALA A 13 5.448 -7.204 4.170 1.00 45.24 H new ATOM 0 HA ALA A 13 4.442 -9.168 4.147 1.00 71.44 H new ATOM 0 HB1 ALA A 13 4.850 -10.683 6.056 1.00 63.11 H new ATOM 0 HB2 ALA A 13 6.315 -9.787 5.587 1.00 63.11 H new ATOM 0 HB3 ALA A 13 5.394 -9.295 7.028 1.00 63.11 H new ATOM 215 N TRP A 14 2.111 -8.367 4.784 1.00 24.21 N ATOM 216 CA TRP A 14 0.689 -8.271 5.128 1.00 33.14 C ATOM 217 C TRP A 14 0.209 -9.581 5.734 1.00 23.31 C ATOM 218 O TRP A 14 -0.078 -9.664 6.928 1.00 72.42 O ATOM 219 CB TRP A 14 -0.145 -7.939 3.884 1.00 34.35 C ATOM 220 CG TRP A 14 0.680 -7.636 2.669 1.00 1.13 C ATOM 221 CD1 TRP A 14 1.152 -6.417 2.281 1.00 4.13 C ATOM 222 CD2 TRP A 14 1.130 -8.573 1.683 1.00 41.13 C ATOM 223 NE1 TRP A 14 1.871 -6.538 1.119 1.00 43.52 N ATOM 224 CE2 TRP A 14 1.866 -7.849 0.729 1.00 13.10 C ATOM 225 CE3 TRP A 14 0.978 -9.952 1.512 1.00 64.53 C ATOM 226 CZ2 TRP A 14 2.457 -8.457 -0.373 1.00 3.43 C ATOM 227 CZ3 TRP A 14 1.564 -10.555 0.415 1.00 74.24 C ATOM 228 CH2 TRP A 14 2.292 -9.807 -0.518 1.00 32.43 C ATOM 0 H TRP A 14 2.319 -8.154 3.808 1.00 24.21 H new ATOM 0 HA TRP A 14 0.564 -7.471 5.857 1.00 33.14 H new ATOM 0 HB2 TRP A 14 -0.804 -8.779 3.665 1.00 34.35 H new ATOM 0 HB3 TRP A 14 -0.782 -7.082 4.103 1.00 34.35 H new ATOM 0 HD1 TRP A 14 0.984 -5.491 2.811 1.00 4.13 H new ATOM 0 HE1 TRP A 14 2.334 -5.774 0.626 1.00 43.52 H new ATOM 0 HE3 TRP A 14 0.413 -10.535 2.224 1.00 64.53 H new ATOM 0 HZ2 TRP A 14 3.026 -7.883 -1.089 1.00 3.43 H new ATOM 0 HZ3 TRP A 14 1.459 -11.621 0.275 1.00 74.24 H new ATOM 0 HH2 TRP A 14 2.732 -10.306 -1.369 1.00 32.43 H new ATOM 239 N LYS A 15 0.124 -10.604 4.898 1.00 4.44 N ATOM 240 CA LYS A 15 -0.119 -11.958 5.368 1.00 33.10 C ATOM 241 C LYS A 15 1.046 -12.854 4.959 1.00 5.20 C ATOM 242 O LYS A 15 1.012 -14.069 5.152 1.00 34.32 O ATOM 243 CB LYS A 15 -1.471 -12.491 4.856 1.00 30.35 C ATOM 244 CG LYS A 15 -1.701 -12.345 3.355 1.00 50.11 C ATOM 245 CD LYS A 15 -0.949 -13.399 2.559 1.00 50.31 C ATOM 246 CE LYS A 15 -1.416 -14.809 2.895 1.00 31.20 C ATOM 247 NZ LYS A 15 -2.790 -15.083 2.404 1.00 44.50 N ATOM 0 H LYS A 15 0.220 -10.521 3.886 1.00 4.44 H new ATOM 0 HA LYS A 15 -0.182 -11.956 6.456 1.00 33.10 H new ATOM 0 HB2 LYS A 15 -1.550 -13.546 5.118 1.00 30.35 H new ATOM 0 HB3 LYS A 15 -2.271 -11.971 5.382 1.00 30.35 H new ATOM 0 HG2 LYS A 15 -2.767 -12.422 3.142 1.00 50.11 H new ATOM 0 HG3 LYS A 15 -1.383 -11.353 3.034 1.00 50.11 H new ATOM 0 HD2 LYS A 15 -1.087 -13.216 1.493 1.00 50.31 H new ATOM 0 HD3 LYS A 15 0.119 -13.313 2.761 1.00 50.31 H new ATOM 0 HE2 LYS A 15 -0.726 -15.531 2.458 1.00 31.20 H new ATOM 0 HE3 LYS A 15 -1.384 -14.952 3.975 1.00 31.20 H new ATOM 0 HZ1 LYS A 15 -3.036 -16.075 2.597 1.00 44.50 H new ATOM 0 HZ2 LYS A 15 -3.464 -14.458 2.891 1.00 44.50 H new ATOM 0 HZ3 LYS A 15 -2.834 -14.908 1.380 1.00 44.50 H new ATOM 261 N LYS A 16 2.075 -12.217 4.395 1.00 4.00 N ATOM 262 CA LYS A 16 3.325 -12.883 4.014 1.00 44.34 C ATOM 263 C LYS A 16 3.090 -14.039 3.031 1.00 61.11 C ATOM 264 O LYS A 16 3.447 -15.181 3.307 1.00 25.21 O ATOM 265 CB LYS A 16 4.067 -13.369 5.269 1.00 74.33 C ATOM 266 CG LYS A 16 5.477 -13.882 5.006 1.00 3.11 C ATOM 267 CD LYS A 16 6.348 -12.818 4.359 1.00 71.14 C ATOM 268 CE LYS A 16 7.769 -13.311 4.143 1.00 53.22 C ATOM 269 NZ LYS A 16 8.454 -13.617 5.426 1.00 42.54 N ATOM 0 H LYS A 16 2.065 -11.218 4.188 1.00 4.00 H new ATOM 0 HA LYS A 16 3.946 -12.152 3.496 1.00 44.34 H new ATOM 0 HB2 LYS A 16 4.119 -12.549 5.986 1.00 74.33 H new ATOM 0 HB3 LYS A 16 3.485 -14.164 5.736 1.00 74.33 H new ATOM 0 HG2 LYS A 16 5.929 -14.202 5.945 1.00 3.11 H new ATOM 0 HG3 LYS A 16 5.431 -14.758 4.359 1.00 3.11 H new ATOM 0 HD2 LYS A 16 5.915 -12.525 3.403 1.00 71.14 H new ATOM 0 HD3 LYS A 16 6.363 -11.928 4.988 1.00 71.14 H new ATOM 0 HE2 LYS A 16 7.752 -14.205 3.519 1.00 53.22 H new ATOM 0 HE3 LYS A 16 8.336 -12.555 3.601 1.00 53.22 H new ATOM 0 HZ1 LYS A 16 9.475 -13.719 5.259 1.00 42.54 H new ATOM 0 HZ2 LYS A 16 8.289 -12.843 6.101 1.00 42.54 H new ATOM 0 HZ3 LYS A 16 8.077 -14.504 5.818 1.00 42.54 H new ATOM 283 N TYR A 17 2.473 -13.712 1.891 1.00 73.43 N ATOM 284 CA TYR A 17 2.289 -14.647 0.770 1.00 23.41 C ATOM 285 C TYR A 17 1.315 -15.784 1.091 1.00 32.02 C ATOM 286 O TYR A 17 0.278 -15.911 0.441 1.00 54.31 O ATOM 287 CB TYR A 17 3.636 -15.205 0.297 1.00 12.13 C ATOM 288 CG TYR A 17 4.514 -14.165 -0.372 1.00 11.11 C ATOM 289 CD1 TYR A 17 4.379 -13.887 -1.725 1.00 23.32 C ATOM 290 CD2 TYR A 17 5.467 -13.458 0.351 1.00 65.42 C ATOM 291 CE1 TYR A 17 5.169 -12.937 -2.341 1.00 43.32 C ATOM 292 CE2 TYR A 17 6.262 -12.505 -0.259 1.00 65.21 C ATOM 293 CZ TYR A 17 6.108 -12.249 -1.604 1.00 32.55 C ATOM 294 OH TYR A 17 6.895 -11.300 -2.217 1.00 11.14 O ATOM 0 H TYR A 17 2.084 -12.786 1.716 1.00 73.43 H new ATOM 0 HA TYR A 17 1.840 -14.072 -0.040 1.00 23.41 H new ATOM 0 HB2 TYR A 17 4.168 -15.624 1.151 1.00 12.13 H new ATOM 0 HB3 TYR A 17 3.458 -16.023 -0.401 1.00 12.13 H new ATOM 0 HD1 TYR A 17 3.643 -14.423 -2.306 1.00 23.32 H new ATOM 0 HD2 TYR A 17 5.589 -13.656 1.406 1.00 65.42 H new ATOM 0 HE1 TYR A 17 5.052 -12.734 -3.395 1.00 43.32 H new ATOM 0 HE2 TYR A 17 6.999 -11.964 0.316 1.00 65.21 H new ATOM 0 HH TYR A 17 6.401 -10.897 -2.961 1.00 11.14 H new ATOM 304 N GLY A 18 1.636 -16.599 2.082 1.00 60.42 N ATOM 305 CA GLY A 18 0.772 -17.704 2.442 1.00 51.31 C ATOM 306 C GLY A 18 0.562 -17.794 3.935 1.00 2.24 C ATOM 307 O GLY A 18 1.496 -17.468 4.691 1.00 4.32 O ATOM 308 OXT GLY A 18 -0.550 -18.162 4.360 1.00 0.00 O ATOM 0 H GLY A 18 2.482 -16.515 2.646 1.00 60.42 H new ATOM 0 HA2 GLY A 18 -0.192 -17.587 1.947 1.00 51.31 H new ATOM 0 HA3 GLY A 18 1.205 -18.636 2.080 1.00 51.31 H new TER 312 GLY A 18