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 174:sc= 0.599 USER MOD Single : A 9 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.141) USER MOD Single : A 15 LYS NZ :NH3+ -158:sc= 1.58 (180deg=0.599) USER MOD Single : A 16 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.109) USER MOD Single : A 17 TYR OH : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.033 0.132 -1.403 1.00 13.00 N ATOM 2 CA GLY A 1 -0.322 -0.877 -2.223 1.00 45.03 C ATOM 3 C GLY A 1 -0.572 -0.674 -3.698 1.00 25.43 C ATOM 4 O GLY A 1 -1.724 -0.631 -4.134 1.00 4.02 O ATOM 0 H1 GLY A 1 -0.838 -0.039 -0.396 1.00 13.00 H new ATOM 0 H2 GLY A 1 -0.705 1.084 -1.663 1.00 13.00 H new ATOM 0 H3 GLY A 1 -2.056 0.060 -1.574 1.00 13.00 H new ATOM 0 HA2 GLY A 1 0.748 -0.819 -2.024 1.00 45.03 H new ATOM 0 HA3 GLY A 1 -0.647 -1.876 -1.933 1.00 45.03 H new ATOM 10 N GLY A 2 0.501 -0.546 -4.466 1.00 12.30 N ATOM 11 CA GLY A 2 0.373 -0.296 -5.887 1.00 31.32 C ATOM 12 C GLY A 2 1.471 -0.957 -6.693 1.00 11.03 C ATOM 13 O GLY A 2 1.990 -2.002 -6.301 1.00 71.44 O ATOM 0 H GLY A 2 1.461 -0.611 -4.128 1.00 12.30 H new ATOM 0 HA2 GLY A 2 -0.595 -0.660 -6.231 1.00 31.32 H new ATOM 0 HA3 GLY A 2 0.392 0.779 -6.067 1.00 31.32 H new ATOM 17 N LEU A 3 1.832 -0.334 -7.809 1.00 61.14 N ATOM 18 CA LEU A 3 2.796 -0.910 -8.742 1.00 44.15 C ATOM 19 C LEU A 3 4.219 -0.905 -8.184 1.00 32.10 C ATOM 20 O LEU A 3 4.837 -1.956 -8.030 1.00 75.44 O ATOM 21 CB LEU A 3 2.762 -0.148 -10.069 1.00 41.02 C ATOM 22 CG LEU A 3 1.420 -0.175 -10.806 1.00 44.35 C ATOM 23 CD1 LEU A 3 1.492 0.650 -12.080 1.00 62.00 C ATOM 24 CD2 LEU A 3 1.014 -1.606 -11.124 1.00 61.35 C ATOM 0 H LEU A 3 1.469 0.576 -8.092 1.00 61.14 H new ATOM 0 HA LEU A 3 2.508 -1.949 -8.901 1.00 44.15 H new ATOM 0 HB2 LEU A 3 3.033 0.891 -9.879 1.00 41.02 H new ATOM 0 HB3 LEU A 3 3.527 -0.562 -10.726 1.00 41.02 H new ATOM 0 HG LEU A 3 0.664 0.263 -10.154 1.00 44.35 H new ATOM 0 HD11 LEU A 3 0.529 0.618 -12.589 1.00 62.00 H new ATOM 0 HD12 LEU A 3 1.737 1.683 -11.831 1.00 62.00 H new ATOM 0 HD13 LEU A 3 2.262 0.242 -12.735 1.00 62.00 H new ATOM 0 HD21 LEU A 3 0.058 -1.605 -11.648 1.00 61.35 H new ATOM 0 HD22 LEU A 3 1.773 -2.068 -11.755 1.00 61.35 H new ATOM 0 HD23 LEU A 3 0.920 -2.172 -10.197 1.00 61.35 H new ATOM 36 N ARG A 4 4.741 0.281 -7.888 1.00 2.14 N ATOM 37 CA ARG A 4 6.133 0.409 -7.446 1.00 73.53 C ATOM 38 C ARG A 4 6.281 0.062 -5.966 1.00 72.33 C ATOM 39 O ARG A 4 7.353 -0.337 -5.516 1.00 74.22 O ATOM 40 CB ARG A 4 6.687 1.819 -7.721 1.00 72.02 C ATOM 41 CG ARG A 4 5.980 2.951 -6.982 1.00 11.41 C ATOM 42 CD ARG A 4 4.624 3.271 -7.593 1.00 25.44 C ATOM 43 NE ARG A 4 4.723 3.525 -9.032 1.00 15.04 N ATOM 44 CZ ARG A 4 3.731 4.003 -9.782 1.00 44.42 C ATOM 45 NH1 ARG A 4 2.559 4.288 -9.236 1.00 12.02 N ATOM 46 NH2 ARG A 4 3.921 4.190 -11.082 1.00 41.32 N ATOM 0 H ARG A 4 4.230 1.162 -7.944 1.00 2.14 H new ATOM 0 HA ARG A 4 6.718 -0.305 -8.026 1.00 73.53 H new ATOM 0 HB2 ARG A 4 7.743 1.836 -7.453 1.00 72.02 H new ATOM 0 HB3 ARG A 4 6.627 2.013 -8.792 1.00 72.02 H new ATOM 0 HG2 ARG A 4 5.850 2.675 -5.935 1.00 11.41 H new ATOM 0 HG3 ARG A 4 6.606 3.843 -7.001 1.00 11.41 H new ATOM 0 HD2 ARG A 4 3.941 2.440 -7.417 1.00 25.44 H new ATOM 0 HD3 ARG A 4 4.199 4.144 -7.098 1.00 25.44 H new ATOM 0 HE ARG A 4 5.611 3.322 -9.491 1.00 15.04 H new ATOM 0 HH11 ARG A 4 2.413 4.142 -8.237 1.00 12.02 H new ATOM 0 HH12 ARG A 4 1.802 4.654 -9.814 1.00 12.02 H new ATOM 0 HH21 ARG A 4 4.823 3.968 -11.503 1.00 41.32 H new ATOM 0 HH22 ARG A 4 3.165 4.556 -11.661 1.00 41.32 H new ATOM 60 N SER A 5 5.196 0.202 -5.221 1.00 33.13 N ATOM 61 CA SER A 5 5.188 -0.097 -3.798 1.00 65.22 C ATOM 62 C SER A 5 5.059 -1.599 -3.555 1.00 73.31 C ATOM 63 O SER A 5 5.280 -2.074 -2.443 1.00 72.34 O ATOM 64 CB SER A 5 4.058 0.665 -3.113 1.00 13.04 C ATOM 65 OG SER A 5 2.887 0.642 -3.906 1.00 74.21 O ATOM 0 H SER A 5 4.299 0.525 -5.584 1.00 33.13 H new ATOM 0 HA SER A 5 6.137 0.225 -3.369 1.00 65.22 H new ATOM 0 HB2 SER A 5 3.852 0.222 -2.139 1.00 13.04 H new ATOM 0 HB3 SER A 5 4.363 1.696 -2.936 1.00 13.04 H new ATOM 0 HG SER A 5 2.147 1.050 -3.409 1.00 74.21 H new ATOM 71 N LEU A 6 4.660 -2.323 -4.604 1.00 61.25 N ATOM 72 CA LEU A 6 4.469 -3.777 -4.554 1.00 12.13 C ATOM 73 C LEU A 6 5.610 -4.483 -3.812 1.00 45.53 C ATOM 74 O LEU A 6 5.373 -5.402 -3.025 1.00 72.31 O ATOM 75 CB LEU A 6 4.376 -4.325 -5.979 1.00 71.21 C ATOM 76 CG LEU A 6 3.909 -5.776 -6.101 1.00 53.53 C ATOM 77 CD1 LEU A 6 2.443 -5.895 -5.715 1.00 22.22 C ATOM 78 CD2 LEU A 6 4.137 -6.292 -7.513 1.00 60.14 C ATOM 0 H LEU A 6 4.459 -1.916 -5.517 1.00 61.25 H new ATOM 0 HA LEU A 6 3.546 -3.972 -4.008 1.00 12.13 H new ATOM 0 HB2 LEU A 6 3.693 -3.694 -6.548 1.00 71.21 H new ATOM 0 HB3 LEU A 6 5.356 -4.237 -6.447 1.00 71.21 H new ATOM 0 HG LEU A 6 4.495 -6.388 -5.415 1.00 53.53 H new ATOM 0 HD11 LEU A 6 2.126 -6.934 -5.807 1.00 22.22 H new ATOM 0 HD12 LEU A 6 2.310 -5.565 -4.685 1.00 22.22 H new ATOM 0 HD13 LEU A 6 1.841 -5.272 -6.376 1.00 22.22 H new ATOM 0 HD21 LEU A 6 3.799 -7.326 -7.582 1.00 60.14 H new ATOM 0 HD22 LEU A 6 3.577 -5.679 -8.219 1.00 60.14 H new ATOM 0 HD23 LEU A 6 5.199 -6.241 -7.752 1.00 60.14 H new ATOM 90 N GLY A 7 6.840 -4.050 -4.067 1.00 50.44 N ATOM 91 CA GLY A 7 7.991 -4.639 -3.405 1.00 43.43 C ATOM 92 C GLY A 7 8.015 -4.360 -1.913 1.00 4.33 C ATOM 93 O GLY A 7 8.273 -5.260 -1.112 1.00 33.22 O ATOM 0 H GLY A 7 7.061 -3.300 -4.722 1.00 50.44 H new ATOM 0 HA2 GLY A 7 7.987 -5.717 -3.569 1.00 43.43 H new ATOM 0 HA3 GLY A 7 8.903 -4.251 -3.858 1.00 43.43 H new ATOM 97 N ARG A 8 7.733 -3.121 -1.528 1.00 72.43 N ATOM 98 CA ARG A 8 7.724 -2.749 -0.118 1.00 3.20 C ATOM 99 C ARG A 8 6.507 -3.338 0.588 1.00 3.21 C ATOM 100 O ARG A 8 6.505 -3.494 1.810 1.00 44.21 O ATOM 101 CB ARG A 8 7.772 -1.231 0.057 1.00 64.51 C ATOM 102 CG ARG A 8 9.054 -0.611 -0.473 1.00 51.50 C ATOM 103 CD ARG A 8 9.251 0.812 0.024 1.00 3.00 C ATOM 104 NE ARG A 8 8.136 1.690 -0.321 1.00 61.21 N ATOM 105 CZ ARG A 8 8.150 2.559 -1.329 1.00 53.52 C ATOM 106 NH1 ARG A 8 9.172 2.591 -2.175 1.00 2.22 N ATOM 107 NH2 ARG A 8 7.126 3.385 -1.491 1.00 54.23 N ATOM 0 H ARG A 8 7.508 -2.360 -2.169 1.00 72.43 H new ATOM 0 HA ARG A 8 8.621 -3.164 0.342 1.00 3.20 H new ATOM 0 HB2 ARG A 8 6.920 -0.785 -0.456 1.00 64.51 H new ATOM 0 HB3 ARG A 8 7.669 -0.990 1.115 1.00 64.51 H new ATOM 0 HG2 ARG A 8 9.904 -1.222 -0.168 1.00 51.50 H new ATOM 0 HG3 ARG A 8 9.034 -0.614 -1.563 1.00 51.50 H new ATOM 0 HD2 ARG A 8 9.377 0.800 1.107 1.00 3.00 H new ATOM 0 HD3 ARG A 8 10.171 1.216 -0.399 1.00 3.00 H new ATOM 0 HE ARG A 8 7.291 1.633 0.248 1.00 61.21 H new ATOM 0 HH11 ARG A 8 9.954 1.947 -2.055 1.00 2.22 H new ATOM 0 HH12 ARG A 8 9.176 3.260 -2.945 1.00 2.22 H new ATOM 0 HH21 ARG A 8 6.336 3.351 -0.846 1.00 54.23 H new ATOM 0 HH22 ARG A 8 7.128 4.055 -2.261 1.00 54.23 H new ATOM 121 N LYS A 9 5.482 -3.679 -0.186 1.00 73.10 N ATOM 122 CA LYS A 9 4.346 -4.422 0.341 1.00 74.11 C ATOM 123 C LYS A 9 4.833 -5.756 0.904 1.00 71.11 C ATOM 124 O LYS A 9 4.394 -6.203 1.964 1.00 40.13 O ATOM 125 CB LYS A 9 3.311 -4.683 -0.750 1.00 71.44 C ATOM 126 CG LYS A 9 2.113 -5.487 -0.265 1.00 21.34 C ATOM 127 CD LYS A 9 1.371 -6.143 -1.418 1.00 72.31 C ATOM 128 CE LYS A 9 2.270 -7.107 -2.172 1.00 33.51 C ATOM 129 NZ LYS A 9 1.536 -7.856 -3.219 1.00 32.10 N ATOM 0 H LYS A 9 5.416 -3.453 -1.178 1.00 73.10 H new ATOM 0 HA LYS A 9 3.879 -3.829 1.127 1.00 74.11 H new ATOM 0 HB2 LYS A 9 2.963 -3.729 -1.146 1.00 71.44 H new ATOM 0 HB3 LYS A 9 3.788 -5.215 -1.573 1.00 71.44 H new ATOM 0 HG2 LYS A 9 2.448 -6.253 0.435 1.00 21.34 H new ATOM 0 HG3 LYS A 9 1.433 -4.833 0.280 1.00 21.34 H new ATOM 0 HD2 LYS A 9 0.500 -6.676 -1.037 1.00 72.31 H new ATOM 0 HD3 LYS A 9 1.002 -5.377 -2.100 1.00 72.31 H new ATOM 0 HE2 LYS A 9 3.089 -6.553 -2.631 1.00 33.51 H new ATOM 0 HE3 LYS A 9 2.715 -7.811 -1.469 1.00 33.51 H new ATOM 0 HZ1 LYS A 9 2.212 -8.385 -3.806 1.00 32.10 H new ATOM 0 HZ2 LYS A 9 0.873 -8.520 -2.771 1.00 32.10 H new ATOM 0 HZ3 LYS A 9 1.007 -7.189 -3.817 1.00 32.10 H new ATOM 143 N ILE A 10 5.748 -6.381 0.174 1.00 0.43 N ATOM 144 CA ILE A 10 6.370 -7.619 0.612 1.00 30.10 C ATOM 145 C ILE A 10 7.381 -7.331 1.717 1.00 11.01 C ATOM 146 O ILE A 10 7.522 -8.103 2.665 1.00 2.41 O ATOM 147 CB ILE A 10 7.084 -8.327 -0.562 1.00 14.15 C ATOM 148 CG1 ILE A 10 6.079 -8.696 -1.659 1.00 44.12 C ATOM 149 CG2 ILE A 10 7.835 -9.561 -0.078 1.00 11.22 C ATOM 150 CD1 ILE A 10 5.001 -9.660 -1.209 1.00 24.00 C ATOM 0 H ILE A 10 6.076 -6.045 -0.731 1.00 0.43 H new ATOM 0 HA ILE A 10 5.586 -8.275 0.991 1.00 30.10 H new ATOM 0 HB ILE A 10 7.813 -7.635 -0.984 1.00 14.15 H new ATOM 0 HG12 ILE A 10 5.607 -7.785 -2.026 1.00 44.12 H new ATOM 0 HG13 ILE A 10 6.618 -9.136 -2.498 1.00 44.12 H new ATOM 0 HG21 ILE A 10 8.329 -10.041 -0.923 1.00 11.22 H new ATOM 0 HG22 ILE A 10 8.582 -9.266 0.659 1.00 11.22 H new ATOM 0 HG23 ILE A 10 7.132 -10.260 0.376 1.00 11.22 H new ATOM 0 HD11 ILE A 10 4.331 -9.871 -2.042 1.00 24.00 H new ATOM 0 HD12 ILE A 10 5.461 -10.588 -0.870 1.00 24.00 H new ATOM 0 HD13 ILE A 10 4.434 -9.216 -0.391 1.00 24.00 H new ATOM 162 N LEU A 11 8.059 -6.198 1.589 1.00 74.15 N ATOM 163 CA LEU A 11 9.083 -5.782 2.541 1.00 14.33 C ATOM 164 C LEU A 11 8.492 -5.626 3.943 1.00 41.12 C ATOM 165 O LEU A 11 9.106 -6.036 4.927 1.00 10.12 O ATOM 166 CB LEU A 11 9.724 -4.470 2.064 1.00 42.05 C ATOM 167 CG LEU A 11 10.994 -4.021 2.801 1.00 54.10 C ATOM 168 CD1 LEU A 11 11.825 -3.122 1.900 1.00 53.13 C ATOM 169 CD2 LEU A 11 10.650 -3.287 4.093 1.00 33.52 C ATOM 0 H LEU A 11 7.915 -5.541 0.822 1.00 74.15 H new ATOM 0 HA LEU A 11 9.853 -6.552 2.594 1.00 14.33 H new ATOM 0 HB2 LEU A 11 9.962 -4.572 1.005 1.00 42.05 H new ATOM 0 HB3 LEU A 11 8.981 -3.677 2.149 1.00 42.05 H new ATOM 0 HG LEU A 11 11.570 -4.910 3.058 1.00 54.10 H new ATOM 0 HD11 LEU A 11 12.724 -2.807 2.430 1.00 53.13 H new ATOM 0 HD12 LEU A 11 12.106 -3.669 1.000 1.00 53.13 H new ATOM 0 HD13 LEU A 11 11.241 -2.244 1.623 1.00 53.13 H new ATOM 0 HD21 LEU A 11 11.569 -2.981 4.593 1.00 33.52 H new ATOM 0 HD22 LEU A 11 10.052 -2.406 3.862 1.00 33.52 H new ATOM 0 HD23 LEU A 11 10.083 -3.949 4.748 1.00 33.52 H new ATOM 181 N ARG A 12 7.297 -5.041 4.038 1.00 3.24 N ATOM 182 CA ARG A 12 6.648 -4.865 5.338 1.00 74.34 C ATOM 183 C ARG A 12 6.231 -6.216 5.921 1.00 13.33 C ATOM 184 O ARG A 12 6.070 -6.350 7.136 1.00 64.13 O ATOM 185 CB ARG A 12 5.434 -3.927 5.238 1.00 60.15 C ATOM 186 CG ARG A 12 4.230 -4.514 4.510 1.00 42.20 C ATOM 187 CD ARG A 12 3.065 -3.536 4.496 1.00 11.10 C ATOM 188 NE ARG A 12 1.844 -4.119 3.939 1.00 62.41 N ATOM 189 CZ ARG A 12 0.615 -3.836 4.384 1.00 52.52 C ATOM 190 NH1 ARG A 12 0.441 -2.989 5.390 1.00 31.02 N ATOM 191 NH2 ARG A 12 -0.443 -4.397 3.821 1.00 64.43 N ATOM 0 H ARG A 12 6.765 -4.686 3.243 1.00 3.24 H new ATOM 0 HA ARG A 12 7.373 -4.404 6.008 1.00 74.34 H new ATOM 0 HB2 ARG A 12 5.129 -3.643 6.245 1.00 60.15 H new ATOM 0 HB3 ARG A 12 5.740 -3.014 4.728 1.00 60.15 H new ATOM 0 HG2 ARG A 12 4.508 -4.767 3.487 1.00 42.20 H new ATOM 0 HG3 ARG A 12 3.924 -5.441 4.996 1.00 42.20 H new ATOM 0 HD2 ARG A 12 2.869 -3.196 5.513 1.00 11.10 H new ATOM 0 HD3 ARG A 12 3.341 -2.657 3.914 1.00 11.10 H new ATOM 0 HE ARG A 12 1.935 -4.779 3.167 1.00 62.41 H new ATOM 0 HH11 ARG A 12 1.248 -2.548 5.831 1.00 31.02 H new ATOM 0 HH12 ARG A 12 -0.500 -2.779 5.723 1.00 31.02 H new ATOM 0 HH21 ARG A 12 -0.323 -5.048 3.045 1.00 64.43 H new ATOM 0 HH22 ARG A 12 -1.379 -4.179 4.163 1.00 64.43 H new ATOM 205 N ALA A 13 6.072 -7.206 5.034 1.00 33.14 N ATOM 206 CA ALA A 13 5.732 -8.579 5.411 1.00 32.12 C ATOM 207 C ALA A 13 4.558 -8.626 6.378 1.00 40.52 C ATOM 208 O ALA A 13 4.677 -9.100 7.507 1.00 21.02 O ATOM 209 CB ALA A 13 6.948 -9.285 5.992 1.00 11.42 C ATOM 0 H ALA A 13 6.177 -7.073 4.028 1.00 33.14 H new ATOM 0 HA ALA A 13 5.423 -9.105 4.508 1.00 32.12 H new ATOM 0 HB1 ALA A 13 6.679 -10.305 6.268 1.00 11.42 H new ATOM 0 HB2 ALA A 13 7.745 -9.308 5.249 1.00 11.42 H new ATOM 0 HB3 ALA A 13 7.292 -8.749 6.876 1.00 11.42 H new ATOM 215 N TRP A 14 3.428 -8.116 5.919 1.00 51.50 N ATOM 216 CA TRP A 14 2.199 -8.147 6.684 1.00 33.04 C ATOM 217 C TRP A 14 1.784 -9.594 6.977 1.00 3.13 C ATOM 218 O TRP A 14 1.575 -9.965 8.130 1.00 11.21 O ATOM 219 CB TRP A 14 1.098 -7.351 5.951 1.00 70.34 C ATOM 220 CG TRP A 14 0.599 -7.916 4.635 1.00 11.32 C ATOM 221 CD1 TRP A 14 -0.706 -7.955 4.241 1.00 34.10 C ATOM 222 CD2 TRP A 14 1.354 -8.505 3.547 1.00 44.21 C ATOM 223 NE1 TRP A 14 -0.815 -8.524 2.999 1.00 25.21 N ATOM 224 CE2 TRP A 14 0.427 -8.872 2.554 1.00 63.10 C ATOM 225 CE3 TRP A 14 2.707 -8.766 3.310 1.00 12.52 C ATOM 226 CZ2 TRP A 14 0.809 -9.475 1.361 1.00 13.33 C ATOM 227 CZ3 TRP A 14 3.080 -9.366 2.127 1.00 64.02 C ATOM 228 CH2 TRP A 14 2.133 -9.716 1.165 1.00 63.24 C ATOM 0 H TRP A 14 3.339 -7.670 5.006 1.00 51.50 H new ATOM 0 HA TRP A 14 2.359 -7.664 7.648 1.00 33.04 H new ATOM 0 HB2 TRP A 14 0.245 -7.255 6.623 1.00 70.34 H new ATOM 0 HB3 TRP A 14 1.474 -6.345 5.767 1.00 70.34 H new ATOM 0 HD1 TRP A 14 -1.537 -7.589 4.826 1.00 34.10 H new ATOM 0 HE1 TRP A 14 -1.687 -8.665 2.488 1.00 25.21 H new ATOM 0 HE3 TRP A 14 3.451 -8.500 4.046 1.00 12.52 H new ATOM 0 HZ2 TRP A 14 0.077 -9.744 0.613 1.00 13.33 H new ATOM 0 HZ3 TRP A 14 4.124 -9.569 1.941 1.00 64.02 H new ATOM 0 HH2 TRP A 14 2.457 -10.187 0.248 1.00 63.24 H new ATOM 239 N LYS A 15 1.682 -10.404 5.931 1.00 73.52 N ATOM 240 CA LYS A 15 1.419 -11.829 6.078 1.00 21.22 C ATOM 241 C LYS A 15 2.542 -12.643 5.435 1.00 32.43 C ATOM 242 O LYS A 15 2.688 -13.838 5.703 1.00 22.10 O ATOM 243 CB LYS A 15 0.054 -12.182 5.472 1.00 61.24 C ATOM 244 CG LYS A 15 -0.037 -11.951 3.971 1.00 3.32 C ATOM 245 CD LYS A 15 0.176 -13.241 3.200 1.00 14.43 C ATOM 246 CE LYS A 15 -1.026 -14.154 3.327 1.00 3.32 C ATOM 247 NZ LYS A 15 -0.754 -15.511 2.794 1.00 64.43 N ATOM 0 H LYS A 15 1.778 -10.094 4.964 1.00 73.52 H new ATOM 0 HA LYS A 15 1.389 -12.079 7.139 1.00 21.22 H new ATOM 0 HB2 LYS A 15 -0.165 -13.229 5.682 1.00 61.24 H new ATOM 0 HB3 LYS A 15 -0.716 -11.590 5.967 1.00 61.24 H new ATOM 0 HG2 LYS A 15 -1.013 -11.534 3.724 1.00 3.32 H new ATOM 0 HG3 LYS A 15 0.709 -11.216 3.668 1.00 3.32 H new ATOM 0 HD2 LYS A 15 0.356 -13.015 2.149 1.00 14.43 H new ATOM 0 HD3 LYS A 15 1.065 -13.750 3.574 1.00 14.43 H new ATOM 0 HE2 LYS A 15 -1.315 -14.228 4.375 1.00 3.32 H new ATOM 0 HE3 LYS A 15 -1.870 -13.718 2.793 1.00 3.32 H new ATOM 0 HZ1 LYS A 15 -1.653 -15.976 2.552 1.00 64.43 H new ATOM 0 HZ2 LYS A 15 -0.162 -15.437 1.942 1.00 64.43 H new ATOM 0 HZ3 LYS A 15 -0.256 -16.073 3.513 1.00 64.43 H new ATOM 261 N LYS A 16 3.326 -11.969 4.584 1.00 72.21 N ATOM 262 CA LYS A 16 4.493 -12.557 3.921 1.00 2.41 C ATOM 263 C LYS A 16 4.114 -13.748 3.035 1.00 23.43 C ATOM 264 O LYS A 16 4.226 -14.901 3.450 1.00 34.41 O ATOM 265 CB LYS A 16 5.557 -12.967 4.950 1.00 2.32 C ATOM 266 CG LYS A 16 6.901 -13.347 4.339 1.00 15.35 C ATOM 267 CD LYS A 16 7.527 -12.175 3.595 1.00 43.32 C ATOM 268 CE LYS A 16 8.871 -12.543 2.986 1.00 22.22 C ATOM 269 NZ LYS A 16 9.890 -12.868 4.019 1.00 4.21 N ATOM 0 H LYS A 16 3.166 -10.993 4.335 1.00 72.21 H new ATOM 0 HA LYS A 16 4.912 -11.789 3.271 1.00 2.41 H new ATOM 0 HB2 LYS A 16 5.707 -12.144 5.649 1.00 2.32 H new ATOM 0 HB3 LYS A 16 5.181 -13.811 5.528 1.00 2.32 H new ATOM 0 HG2 LYS A 16 7.577 -13.683 5.125 1.00 15.35 H new ATOM 0 HG3 LYS A 16 6.767 -14.184 3.654 1.00 15.35 H new ATOM 0 HD2 LYS A 16 6.851 -11.842 2.808 1.00 43.32 H new ATOM 0 HD3 LYS A 16 7.656 -11.337 4.280 1.00 43.32 H new ATOM 0 HE2 LYS A 16 8.744 -13.398 2.322 1.00 22.22 H new ATOM 0 HE3 LYS A 16 9.229 -11.715 2.374 1.00 22.22 H new ATOM 0 HZ1 LYS A 16 10.825 -12.946 3.571 1.00 4.21 H new ATOM 0 HZ2 LYS A 16 9.911 -12.114 4.735 1.00 4.21 H new ATOM 0 HZ3 LYS A 16 9.647 -13.771 4.474 1.00 4.21 H new ATOM 283 N TYR A 17 3.640 -13.441 1.822 1.00 34.12 N ATOM 284 CA TYR A 17 3.378 -14.447 0.783 1.00 32.41 C ATOM 285 C TYR A 17 2.252 -15.409 1.147 1.00 71.12 C ATOM 286 O TYR A 17 1.115 -15.262 0.690 1.00 21.23 O ATOM 287 CB TYR A 17 4.642 -15.252 0.467 1.00 42.42 C ATOM 288 CG TYR A 17 5.696 -14.481 -0.287 1.00 34.41 C ATOM 289 CD1 TYR A 17 5.815 -14.605 -1.664 1.00 35.33 C ATOM 290 CD2 TYR A 17 6.575 -13.638 0.374 1.00 41.43 C ATOM 291 CE1 TYR A 17 6.783 -13.914 -2.359 1.00 3.51 C ATOM 292 CE2 TYR A 17 7.544 -12.941 -0.315 1.00 65.42 C ATOM 293 CZ TYR A 17 7.645 -13.084 -1.682 1.00 3.03 C ATOM 294 OH TYR A 17 8.616 -12.396 -2.374 1.00 34.24 O ATOM 0 H TYR A 17 3.427 -12.487 1.531 1.00 34.12 H new ATOM 0 HA TYR A 17 3.062 -13.886 -0.096 1.00 32.41 H new ATOM 0 HB2 TYR A 17 5.072 -15.613 1.401 1.00 42.42 H new ATOM 0 HB3 TYR A 17 4.363 -16.130 -0.116 1.00 42.42 H new ATOM 0 HD1 TYR A 17 5.138 -15.254 -2.199 1.00 35.33 H new ATOM 0 HD2 TYR A 17 6.500 -13.525 1.445 1.00 41.43 H new ATOM 0 HE1 TYR A 17 6.864 -14.024 -3.430 1.00 3.51 H new ATOM 0 HE2 TYR A 17 8.221 -12.286 0.214 1.00 65.42 H new ATOM 0 HH TYR A 17 8.300 -12.209 -3.282 1.00 34.24 H new ATOM 304 N GLY A 18 2.565 -16.378 1.986 1.00 11.32 N ATOM 305 CA GLY A 18 1.665 -17.479 2.223 1.00 33.01 C ATOM 306 C GLY A 18 1.564 -17.810 3.686 1.00 73.42 C ATOM 307 O GLY A 18 0.647 -17.281 4.349 1.00 64.32 O ATOM 308 OXT GLY A 18 2.404 -18.582 4.182 1.00 0.00 O ATOM 0 H GLY A 18 3.437 -16.421 2.513 1.00 11.32 H new ATOM 0 HA2 GLY A 18 0.676 -17.230 1.837 1.00 33.01 H new ATOM 0 HA3 GLY A 18 2.010 -18.356 1.675 1.00 33.01 H new TER 312 GLY A 18