USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 363 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 GLU N :NH3+ 164:sc= -1.53! (180deg=-2.03!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 1 LYS N :NH3+ -166:sc= 0 (180deg=-0.134) USER MOD Single : B 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 16.346 -1.228 3.961 1.00 11.00 N ATOM 2 CA GLU A 1 15.075 -0.672 4.393 1.00 43.05 C ATOM 3 C GLU A 1 14.219 -0.301 3.180 1.00 43.42 C ATOM 4 O GLU A 1 13.009 -0.116 3.304 1.00 34.40 O ATOM 5 CB GLU A 1 15.288 0.539 5.304 1.00 53.15 C ATOM 6 CG GLU A 1 16.478 1.377 4.833 1.00 4.35 C ATOM 7 CD GLU A 1 17.668 1.222 5.782 1.00 1.34 C ATOM 8 OE1 GLU A 1 17.962 0.060 6.138 1.00 5.20 O ATOM 9 OE2 GLU A 1 18.257 2.268 6.131 1.00 61.14 O ATOM 0 H1 GLU A 1 17.015 -1.224 4.757 1.00 11.00 H new ATOM 0 H2 GLU A 1 16.204 -2.205 3.633 1.00 11.00 H new ATOM 0 H3 GLU A 1 16.729 -0.654 3.183 1.00 11.00 H new ATOM 0 HA GLU A 1 14.545 -1.431 4.969 1.00 43.05 H new ATOM 0 HB2 GLU A 1 14.388 1.153 5.315 1.00 53.15 H new ATOM 0 HB3 GLU A 1 15.457 0.204 6.327 1.00 53.15 H new ATOM 0 HG2 GLU A 1 16.768 1.071 3.828 1.00 4.35 H new ATOM 0 HG3 GLU A 1 16.188 2.426 4.776 1.00 4.35 H new ATOM 16 N ILE A 2 14.879 -0.204 2.037 1.00 31.33 N ATOM 17 CA ILE A 2 14.194 0.141 0.803 1.00 54.44 C ATOM 18 C ILE A 2 13.239 -0.992 0.421 1.00 51.40 C ATOM 19 O ILE A 2 12.293 -0.783 -0.335 1.00 72.42 O ATOM 20 CB ILE A 2 15.204 0.489 -0.292 1.00 35.23 C ATOM 21 CG1 ILE A 2 15.864 -0.773 -0.851 1.00 12.21 C ATOM 22 CG2 ILE A 2 16.236 1.499 0.214 1.00 22.10 C ATOM 23 CD1 ILE A 2 15.137 -1.263 -2.105 1.00 2.44 C ATOM 0 H ILE A 2 15.882 -0.358 1.939 1.00 31.33 H new ATOM 0 HA ILE A 2 13.588 1.037 0.942 1.00 54.44 H new ATOM 0 HB ILE A 2 14.666 0.962 -1.114 1.00 35.23 H new ATOM 0 HG12 ILE A 2 16.908 -0.567 -1.089 1.00 12.21 H new ATOM 0 HG13 ILE A 2 15.858 -1.557 -0.093 1.00 12.21 H new ATOM 0 HG21 ILE A 2 16.942 1.729 -0.584 1.00 22.10 H new ATOM 0 HG22 ILE A 2 15.729 2.413 0.524 1.00 22.10 H new ATOM 0 HG23 ILE A 2 16.773 1.076 1.063 1.00 22.10 H new ATOM 0 HD11 ILE A 2 15.627 -2.161 -2.482 1.00 2.44 H new ATOM 0 HD12 ILE A 2 14.100 -1.491 -1.859 1.00 2.44 H new ATOM 0 HD13 ILE A 2 15.166 -0.486 -2.869 1.00 2.44 H new ATOM 35 N ALA A 3 13.522 -2.168 0.962 1.00 50.34 N ATOM 36 CA ALA A 3 12.700 -3.334 0.688 1.00 51.44 C ATOM 37 C ALA A 3 11.380 -3.215 1.453 1.00 3.42 C ATOM 38 O ALA A 3 10.389 -3.846 1.091 1.00 52.44 O ATOM 39 CB ALA A 3 13.473 -4.602 1.055 1.00 21.14 C ATOM 0 H ALA A 3 14.309 -2.338 1.588 1.00 50.34 H new ATOM 0 HA ALA A 3 12.461 -3.393 -0.374 1.00 51.44 H new ATOM 0 HB1 ALA A 3 12.856 -5.477 0.849 1.00 21.14 H new ATOM 0 HB2 ALA A 3 14.387 -4.655 0.463 1.00 21.14 H new ATOM 0 HB3 ALA A 3 13.728 -4.579 2.115 1.00 21.14 H new ATOM 45 N ALA A 4 11.411 -2.400 2.498 1.00 52.35 N ATOM 46 CA ALA A 4 10.229 -2.189 3.317 1.00 13.14 C ATOM 47 C ALA A 4 9.384 -1.069 2.707 1.00 40.25 C ATOM 48 O ALA A 4 8.162 -1.066 2.843 1.00 64.24 O ATOM 49 CB ALA A 4 10.653 -1.883 4.755 1.00 22.24 C ATOM 0 H ALA A 4 12.235 -1.878 2.796 1.00 52.35 H new ATOM 0 HA ALA A 4 9.614 -3.089 3.343 1.00 13.14 H new ATOM 0 HB1 ALA A 4 9.767 -1.725 5.370 1.00 22.24 H new ATOM 0 HB2 ALA A 4 11.225 -2.722 5.152 1.00 22.24 H new ATOM 0 HB3 ALA A 4 11.270 -0.984 4.769 1.00 22.24 H new ATOM 55 N LEU A 5 10.068 -0.147 2.047 1.00 23.24 N ATOM 56 CA LEU A 5 9.396 0.976 1.416 1.00 41.22 C ATOM 57 C LEU A 5 8.613 0.477 0.199 1.00 21.53 C ATOM 58 O LEU A 5 7.487 0.911 -0.039 1.00 31.54 O ATOM 59 CB LEU A 5 10.397 2.087 1.091 1.00 52.20 C ATOM 60 CG LEU A 5 11.299 2.534 2.242 1.00 22.14 C ATOM 61 CD1 LEU A 5 12.500 3.326 1.722 1.00 31.13 C ATOM 62 CD2 LEU A 5 10.505 3.318 3.289 1.00 35.02 C ATOM 0 H LEU A 5 11.082 -0.154 1.935 1.00 23.24 H new ATOM 0 HA LEU A 5 8.674 1.421 2.100 1.00 41.22 H new ATOM 0 HB2 LEU A 5 11.030 1.750 0.270 1.00 52.20 H new ATOM 0 HB3 LEU A 5 9.843 2.954 0.732 1.00 52.20 H new ATOM 0 HG LEU A 5 11.690 1.644 2.735 1.00 22.14 H new ATOM 0 HD11 LEU A 5 13.125 3.632 2.561 1.00 31.13 H new ATOM 0 HD12 LEU A 5 13.082 2.701 1.045 1.00 31.13 H new ATOM 0 HD13 LEU A 5 12.150 4.210 1.189 1.00 31.13 H new ATOM 0 HD21 LEU A 5 11.170 3.624 4.096 1.00 35.02 H new ATOM 0 HD22 LEU A 5 10.066 4.202 2.826 1.00 35.02 H new ATOM 0 HD23 LEU A 5 9.712 2.688 3.692 1.00 35.02 H new ATOM 74 N GLU A 6 9.242 -0.426 -0.538 1.00 53.40 N ATOM 75 CA GLU A 6 8.618 -0.988 -1.724 1.00 33.13 C ATOM 76 C GLU A 6 7.533 -1.992 -1.329 1.00 42.03 C ATOM 77 O GLU A 6 6.544 -2.153 -2.042 1.00 54.42 O ATOM 78 CB GLU A 6 9.661 -1.640 -2.636 1.00 4.45 C ATOM 79 CG GLU A 6 10.189 -2.939 -2.023 1.00 23.14 C ATOM 80 CD GLU A 6 9.661 -4.157 -2.782 1.00 12.51 C ATOM 81 OE1 GLU A 6 10.116 -4.352 -3.930 1.00 44.44 O ATOM 82 OE2 GLU A 6 8.814 -4.866 -2.197 1.00 12.31 O ATOM 0 H GLU A 6 10.176 -0.782 -0.337 1.00 53.40 H new ATOM 0 HA GLU A 6 8.150 -0.177 -2.282 1.00 33.13 H new ATOM 0 HB2 GLU A 6 9.219 -1.847 -3.611 1.00 4.45 H new ATOM 0 HB3 GLU A 6 10.488 -0.949 -2.801 1.00 4.45 H new ATOM 0 HG2 GLU A 6 11.279 -2.938 -2.043 1.00 23.14 H new ATOM 0 HG3 GLU A 6 9.889 -3.000 -0.977 1.00 23.14 H new ATOM 89 N LYS A 7 7.754 -2.638 -0.194 1.00 60.52 N ATOM 90 CA LYS A 7 6.807 -3.621 0.305 1.00 60.41 C ATOM 91 C LYS A 7 5.530 -2.909 0.756 1.00 3.01 C ATOM 92 O LYS A 7 4.436 -3.460 0.647 1.00 24.32 O ATOM 93 CB LYS A 7 7.450 -4.480 1.395 1.00 74.20 C ATOM 94 CG LYS A 7 6.388 -5.239 2.192 1.00 22.21 C ATOM 95 CD LYS A 7 5.970 -4.452 3.435 1.00 5.32 C ATOM 96 CE LYS A 7 5.152 -5.325 4.389 1.00 51.31 C ATOM 97 NZ LYS A 7 6.046 -6.124 5.256 1.00 2.31 N ATOM 0 H LYS A 7 8.575 -2.500 0.395 1.00 60.52 H new ATOM 0 HA LYS A 7 6.524 -4.313 -0.488 1.00 60.41 H new ATOM 0 HB2 LYS A 7 8.145 -5.187 0.943 1.00 74.20 H new ATOM 0 HB3 LYS A 7 8.031 -3.847 2.066 1.00 74.20 H new ATOM 0 HG2 LYS A 7 5.517 -5.421 1.563 1.00 22.21 H new ATOM 0 HG3 LYS A 7 6.777 -6.213 2.488 1.00 22.21 H new ATOM 0 HD2 LYS A 7 6.856 -4.079 3.948 1.00 5.32 H new ATOM 0 HD3 LYS A 7 5.383 -3.583 3.139 1.00 5.32 H new ATOM 0 HE2 LYS A 7 4.506 -4.697 5.003 1.00 51.31 H new ATOM 0 HE3 LYS A 7 4.502 -5.988 3.818 1.00 51.31 H new ATOM 0 HZ1 LYS A 7 5.475 -6.711 5.897 1.00 2.31 H new ATOM 0 HZ2 LYS A 7 6.644 -6.737 4.666 1.00 2.31 H new ATOM 0 HZ3 LYS A 7 6.648 -5.486 5.815 1.00 2.31 H new ATOM 111 N GLU A 8 5.712 -1.694 1.254 1.00 12.02 N ATOM 112 CA GLU A 8 4.589 -0.901 1.723 1.00 71.54 C ATOM 113 C GLU A 8 3.703 -0.489 0.546 1.00 41.45 C ATOM 114 O GLU A 8 2.510 -0.244 0.720 1.00 74.03 O ATOM 115 CB GLU A 8 5.071 0.325 2.501 1.00 41.31 C ATOM 116 CG GLU A 8 3.887 1.148 3.014 1.00 40.02 C ATOM 117 CD GLU A 8 4.001 1.394 4.519 1.00 3.40 C ATOM 118 OE1 GLU A 8 4.409 0.443 5.220 1.00 11.02 O ATOM 119 OE2 GLU A 8 3.677 2.528 4.935 1.00 40.42 O ATOM 0 H GLU A 8 6.621 -1.240 1.343 1.00 12.02 H new ATOM 0 HA GLU A 8 3.996 -1.512 2.403 1.00 71.54 H new ATOM 0 HB2 GLU A 8 5.689 0.008 3.341 1.00 41.31 H new ATOM 0 HB3 GLU A 8 5.698 0.944 1.860 1.00 41.31 H new ATOM 0 HG2 GLU A 8 3.848 2.102 2.488 1.00 40.02 H new ATOM 0 HG3 GLU A 8 2.955 0.626 2.797 1.00 40.02 H new ATOM 126 N ILE A 9 4.319 -0.427 -0.624 1.00 74.44 N ATOM 127 CA ILE A 9 3.600 -0.050 -1.830 1.00 22.10 C ATOM 128 C ILE A 9 2.380 -0.956 -1.996 1.00 41.43 C ATOM 129 O ILE A 9 1.280 -0.480 -2.274 1.00 22.33 O ATOM 130 CB ILE A 9 4.539 -0.055 -3.038 1.00 31.05 C ATOM 131 CG1 ILE A 9 5.699 0.923 -2.836 1.00 55.31 C ATOM 132 CG2 ILE A 9 3.772 0.225 -4.331 1.00 40.33 C ATOM 133 CD1 ILE A 9 5.321 2.326 -3.315 1.00 42.21 C ATOM 0 H ILE A 9 5.308 -0.631 -0.764 1.00 74.44 H new ATOM 0 HA ILE A 9 3.229 0.972 -1.748 1.00 22.10 H new ATOM 0 HB ILE A 9 4.971 -1.052 -3.130 1.00 31.05 H new ATOM 0 HG12 ILE A 9 5.972 0.956 -1.781 1.00 55.31 H new ATOM 0 HG13 ILE A 9 6.575 0.572 -3.382 1.00 55.31 H new ATOM 0 HG21 ILE A 9 4.463 0.216 -5.174 1.00 40.33 H new ATOM 0 HG22 ILE A 9 3.012 -0.543 -4.477 1.00 40.33 H new ATOM 0 HG23 ILE A 9 3.293 1.202 -4.266 1.00 40.33 H new ATOM 0 HD11 ILE A 9 6.162 3.002 -3.161 1.00 42.21 H new ATOM 0 HD12 ILE A 9 5.072 2.293 -4.376 1.00 42.21 H new ATOM 0 HD13 ILE A 9 4.460 2.683 -2.751 1.00 42.21 H new ATOM 145 N ALA A 10 2.614 -2.249 -1.819 1.00 65.31 N ATOM 146 CA ALA A 10 1.547 -3.227 -1.945 1.00 42.13 C ATOM 147 C ALA A 10 0.470 -2.939 -0.897 1.00 72.13 C ATOM 148 O ALA A 10 -0.697 -3.277 -1.092 1.00 62.54 O ATOM 149 CB ALA A 10 2.128 -4.637 -1.813 1.00 65.30 C ATOM 0 H ALA A 10 3.527 -2.641 -1.589 1.00 65.31 H new ATOM 0 HA ALA A 10 1.078 -3.159 -2.926 1.00 42.13 H new ATOM 0 HB1 ALA A 10 1.327 -5.371 -1.908 1.00 65.30 H new ATOM 0 HB2 ALA A 10 2.866 -4.802 -2.598 1.00 65.30 H new ATOM 0 HB3 ALA A 10 2.605 -4.744 -0.839 1.00 65.30 H new ATOM 155 N ALA A 11 0.900 -2.319 0.192 1.00 11.44 N ATOM 156 CA ALA A 11 -0.012 -1.982 1.271 1.00 54.14 C ATOM 157 C ALA A 11 -1.045 -0.972 0.764 1.00 3.02 C ATOM 158 O ALA A 11 -2.248 -1.206 0.864 1.00 20.53 O ATOM 159 CB ALA A 11 0.783 -1.453 2.466 1.00 54.44 C ATOM 0 H ALA A 11 1.869 -2.041 0.350 1.00 11.44 H new ATOM 0 HA ALA A 11 -0.553 -2.867 1.606 1.00 54.14 H new ATOM 0 HB1 ALA A 11 0.098 -1.200 3.275 1.00 54.44 H new ATOM 0 HB2 ALA A 11 1.481 -2.218 2.806 1.00 54.44 H new ATOM 0 HB3 ALA A 11 1.338 -0.563 2.169 1.00 54.44 H new ATOM 165 N LEU A 12 -0.535 0.129 0.232 1.00 55.02 N ATOM 166 CA LEU A 12 -1.397 1.175 -0.292 1.00 45.50 C ATOM 167 C LEU A 12 -2.102 0.668 -1.552 1.00 12.22 C ATOM 168 O LEU A 12 -3.158 1.175 -1.923 1.00 35.40 O ATOM 169 CB LEU A 12 -0.603 2.465 -0.508 1.00 71.23 C ATOM 170 CG LEU A 12 0.295 2.902 0.651 1.00 34.02 C ATOM 171 CD1 LEU A 12 1.765 2.925 0.226 1.00 51.21 C ATOM 172 CD2 LEU A 12 -0.158 4.247 1.219 1.00 62.32 C ATOM 0 H LEU A 12 0.464 0.320 0.153 1.00 55.02 H new ATOM 0 HA LEU A 12 -2.175 1.424 0.430 1.00 45.50 H new ATOM 0 HB2 LEU A 12 0.017 2.342 -1.396 1.00 71.23 H new ATOM 0 HB3 LEU A 12 -1.307 3.270 -0.720 1.00 71.23 H new ATOM 0 HG LEU A 12 0.202 2.168 1.451 1.00 34.02 H new ATOM 0 HD11 LEU A 12 2.382 3.239 1.068 1.00 51.21 H new ATOM 0 HD12 LEU A 12 2.067 1.928 -0.093 1.00 51.21 H new ATOM 0 HD13 LEU A 12 1.894 3.625 -0.599 1.00 51.21 H new ATOM 0 HD21 LEU A 12 0.497 4.534 2.041 1.00 62.32 H new ATOM 0 HD22 LEU A 12 -0.113 5.006 0.438 1.00 62.32 H new ATOM 0 HD23 LEU A 12 -1.182 4.162 1.584 1.00 62.32 H new ATOM 184 N GLU A 13 -1.487 -0.328 -2.174 1.00 41.13 N ATOM 185 CA GLU A 13 -2.041 -0.909 -3.385 1.00 43.44 C ATOM 186 C GLU A 13 -3.282 -1.741 -3.054 1.00 3.20 C ATOM 187 O GLU A 13 -4.252 -1.744 -3.810 1.00 73.12 O ATOM 188 CB GLU A 13 -0.996 -1.752 -4.117 1.00 13.23 C ATOM 189 CG GLU A 13 -0.973 -1.422 -5.611 1.00 23.22 C ATOM 190 CD GLU A 13 -0.379 -0.032 -5.855 1.00 51.55 C ATOM 191 OE1 GLU A 13 -1.117 0.949 -5.622 1.00 42.20 O ATOM 192 OE2 GLU A 13 0.798 0.016 -6.270 1.00 33.45 O ATOM 0 H GLU A 13 -0.611 -0.747 -1.862 1.00 41.13 H new ATOM 0 HA GLU A 13 -2.337 -0.098 -4.051 1.00 43.44 H new ATOM 0 HB2 GLU A 13 -0.011 -1.571 -3.686 1.00 13.23 H new ATOM 0 HB3 GLU A 13 -1.216 -2.811 -3.978 1.00 13.23 H new ATOM 0 HG2 GLU A 13 -0.387 -2.171 -6.144 1.00 23.22 H new ATOM 0 HG3 GLU A 13 -1.985 -1.465 -6.012 1.00 23.22 H new ATOM 199 N LYS A 14 -3.212 -2.427 -1.922 1.00 23.40 N ATOM 200 CA LYS A 14 -4.317 -3.260 -1.482 1.00 62.13 C ATOM 201 C LYS A 14 -5.441 -2.369 -0.948 1.00 4.12 C ATOM 202 O LYS A 14 -6.618 -2.692 -1.097 1.00 21.21 O ATOM 203 CB LYS A 14 -3.833 -4.307 -0.477 1.00 22.04 C ATOM 204 CG LYS A 14 -4.495 -5.661 -0.733 1.00 14.13 C ATOM 205 CD LYS A 14 -3.763 -6.779 0.013 1.00 53.23 C ATOM 206 CE LYS A 14 -4.356 -8.147 -0.332 1.00 14.12 C ATOM 207 NZ LYS A 14 -3.296 -9.181 -0.355 1.00 21.43 N ATOM 0 H LYS A 14 -2.406 -2.422 -1.297 1.00 23.40 H new ATOM 0 HA LYS A 14 -4.726 -3.823 -2.321 1.00 62.13 H new ATOM 0 HB2 LYS A 14 -2.750 -4.409 -0.546 1.00 22.04 H new ATOM 0 HB3 LYS A 14 -4.058 -3.974 0.536 1.00 22.04 H new ATOM 0 HG2 LYS A 14 -5.536 -5.627 -0.413 1.00 14.13 H new ATOM 0 HG3 LYS A 14 -4.497 -5.873 -1.802 1.00 14.13 H new ATOM 0 HD2 LYS A 14 -2.704 -6.762 -0.246 1.00 53.23 H new ATOM 0 HD3 LYS A 14 -3.831 -6.609 1.088 1.00 53.23 H new ATOM 0 HE2 LYS A 14 -5.118 -8.415 0.400 1.00 14.12 H new ATOM 0 HE3 LYS A 14 -4.849 -8.102 -1.303 1.00 14.12 H new ATOM 0 HZ1 LYS A 14 -3.715 -10.103 -0.591 1.00 21.43 H new ATOM 0 HZ2 LYS A 14 -2.583 -8.932 -1.070 1.00 21.43 H new ATOM 0 HZ3 LYS A 14 -2.844 -9.235 0.580 1.00 21.43 H new ATOM 221 N GLU A 15 -5.038 -1.266 -0.335 1.00 25.44 N ATOM 222 CA GLU A 15 -5.996 -0.326 0.223 1.00 33.43 C ATOM 223 C GLU A 15 -6.863 0.269 -0.888 1.00 54.21 C ATOM 224 O GLU A 15 -8.071 0.430 -0.718 1.00 72.30 O ATOM 225 CB GLU A 15 -5.287 0.775 1.013 1.00 22.12 C ATOM 226 CG GLU A 15 -4.580 0.200 2.243 1.00 52.23 C ATOM 227 CD GLU A 15 -4.986 0.953 3.511 1.00 61.32 C ATOM 228 OE1 GLU A 15 -6.209 1.016 3.766 1.00 3.42 O ATOM 229 OE2 GLU A 15 -4.066 1.449 4.196 1.00 10.04 O ATOM 0 H GLU A 15 -4.061 -1.002 -0.212 1.00 25.44 H new ATOM 0 HA GLU A 15 -6.644 -0.865 0.915 1.00 33.43 H new ATOM 0 HB2 GLU A 15 -4.561 1.276 0.373 1.00 22.12 H new ATOM 0 HB3 GLU A 15 -6.011 1.528 1.324 1.00 22.12 H new ATOM 0 HG2 GLU A 15 -4.827 -0.856 2.348 1.00 52.23 H new ATOM 0 HG3 GLU A 15 -3.500 0.263 2.109 1.00 52.23 H new ATOM 236 N ILE A 16 -6.215 0.578 -2.001 1.00 23.33 N ATOM 237 CA ILE A 16 -6.912 1.152 -3.139 1.00 12.10 C ATOM 238 C ILE A 16 -7.989 0.176 -3.616 1.00 71.23 C ATOM 239 O ILE A 16 -8.981 0.586 -4.218 1.00 32.23 O ATOM 240 CB ILE A 16 -5.918 1.552 -4.231 1.00 14.23 C ATOM 241 CG1 ILE A 16 -6.514 2.617 -5.153 1.00 24.10 C ATOM 242 CG2 ILE A 16 -5.437 0.325 -5.011 1.00 5.55 C ATOM 243 CD1 ILE A 16 -5.412 3.446 -5.818 1.00 45.42 C ATOM 0 H ILE A 16 -5.214 0.442 -2.139 1.00 23.33 H new ATOM 0 HA ILE A 16 -7.419 2.072 -2.850 1.00 12.10 H new ATOM 0 HB ILE A 16 -5.044 1.993 -3.751 1.00 14.23 H new ATOM 0 HG12 ILE A 16 -7.126 2.139 -5.918 1.00 24.10 H new ATOM 0 HG13 ILE A 16 -7.171 3.272 -4.581 1.00 24.10 H new ATOM 0 HG21 ILE A 16 -4.732 0.637 -5.781 1.00 5.55 H new ATOM 0 HG22 ILE A 16 -4.946 -0.370 -4.330 1.00 5.55 H new ATOM 0 HG23 ILE A 16 -6.290 -0.167 -5.478 1.00 5.55 H new ATOM 0 HD11 ILE A 16 -5.863 4.196 -6.468 1.00 45.42 H new ATOM 0 HD12 ILE A 16 -4.817 3.941 -5.051 1.00 45.42 H new ATOM 0 HD13 ILE A 16 -4.771 2.792 -6.409 1.00 45.42 H new ATOM 255 N ALA A 17 -7.760 -1.097 -3.328 1.00 11.04 N ATOM 256 CA ALA A 17 -8.698 -2.135 -3.720 1.00 24.15 C ATOM 257 C ALA A 17 -10.012 -1.941 -2.960 1.00 20.21 C ATOM 258 O ALA A 17 -11.067 -2.380 -3.415 1.00 74.32 O ATOM 259 CB ALA A 17 -8.075 -3.509 -3.466 1.00 75.03 C ATOM 0 H ALA A 17 -6.937 -1.433 -2.827 1.00 11.04 H new ATOM 0 HA ALA A 17 -8.920 -2.070 -4.785 1.00 24.15 H new ATOM 0 HB1 ALA A 17 -8.779 -4.288 -3.760 1.00 75.03 H new ATOM 0 HB2 ALA A 17 -7.160 -3.607 -4.050 1.00 75.03 H new ATOM 0 HB3 ALA A 17 -7.842 -3.612 -2.406 1.00 75.03 H new ATOM 265 N ALA A 18 -9.905 -1.282 -1.816 1.00 50.13 N ATOM 266 CA ALA A 18 -11.072 -1.025 -0.989 1.00 22.21 C ATOM 267 C ALA A 18 -11.942 0.040 -1.659 1.00 35.11 C ATOM 268 O ALA A 18 -13.157 0.065 -1.468 1.00 52.20 O ATOM 269 CB ALA A 18 -10.622 -0.611 0.414 1.00 21.21 C ATOM 0 H ALA A 18 -9.029 -0.918 -1.442 1.00 50.13 H new ATOM 0 HA ALA A 18 -11.675 -1.927 -0.886 1.00 22.21 H new ATOM 0 HB1 ALA A 18 -11.497 -0.418 1.035 1.00 21.21 H new ATOM 0 HB2 ALA A 18 -10.032 -1.413 0.858 1.00 21.21 H new ATOM 0 HB3 ALA A 18 -10.016 0.293 0.350 1.00 21.21 H new ATOM 275 N LEU A 19 -11.286 0.894 -2.432 1.00 51.31 N ATOM 276 CA LEU A 19 -11.985 1.958 -3.132 1.00 42.40 C ATOM 277 C LEU A 19 -13.130 1.358 -3.952 1.00 32.12 C ATOM 278 O LEU A 19 -14.212 1.937 -4.030 1.00 23.32 O ATOM 279 CB LEU A 19 -11.003 2.788 -3.962 1.00 40.33 C ATOM 280 CG LEU A 19 -11.171 2.705 -5.480 1.00 61.25 C ATOM 281 CD1 LEU A 19 -12.206 3.718 -5.974 1.00 24.02 C ATOM 282 CD2 LEU A 19 -9.827 2.867 -6.191 1.00 20.12 C ATOM 0 H LEU A 19 -10.278 0.870 -2.589 1.00 51.31 H new ATOM 0 HA LEU A 19 -12.432 2.652 -2.421 1.00 42.40 H new ATOM 0 HB2 LEU A 19 -11.097 3.832 -3.663 1.00 40.33 H new ATOM 0 HB3 LEU A 19 -9.990 2.474 -3.711 1.00 40.33 H new ATOM 0 HG LEU A 19 -11.548 1.713 -5.727 1.00 61.25 H new ATOM 0 HD11 LEU A 19 -12.306 3.638 -7.056 1.00 24.02 H new ATOM 0 HD12 LEU A 19 -13.168 3.513 -5.505 1.00 24.02 H new ATOM 0 HD13 LEU A 19 -11.882 4.726 -5.713 1.00 24.02 H new ATOM 0 HD21 LEU A 19 -9.976 2.804 -7.269 1.00 20.12 H new ATOM 0 HD22 LEU A 19 -9.397 3.837 -5.940 1.00 20.12 H new ATOM 0 HD23 LEU A 19 -9.149 2.076 -5.871 1.00 20.12 H new ATOM 294 N GLU A 20 -12.850 0.205 -4.542 1.00 53.13 N ATOM 295 CA GLU A 20 -13.843 -0.480 -5.353 1.00 61.22 C ATOM 296 C GLU A 20 -14.841 -1.219 -4.459 1.00 70.41 C ATOM 297 O GLU A 20 -16.044 -0.978 -4.535 1.00 51.23 O ATOM 298 CB GLU A 20 -13.176 -1.439 -6.341 1.00 41.10 C ATOM 299 CG GLU A 20 -13.891 -1.417 -7.693 1.00 31.14 C ATOM 300 CD GLU A 20 -13.131 -2.249 -8.729 1.00 3.21 C ATOM 301 OE1 GLU A 20 -12.621 -3.319 -8.332 1.00 1.21 O ATOM 302 OE2 GLU A 20 -13.078 -1.797 -9.892 1.00 24.24 O ATOM 0 H GLU A 20 -11.951 -0.272 -4.475 1.00 53.13 H new ATOM 0 HA GLU A 20 -14.388 0.265 -5.932 1.00 61.22 H new ATOM 0 HB2 GLU A 20 -12.130 -1.161 -6.474 1.00 41.10 H new ATOM 0 HB3 GLU A 20 -13.188 -2.451 -5.936 1.00 41.10 H new ATOM 0 HG2 GLU A 20 -14.903 -1.807 -7.580 1.00 31.14 H new ATOM 0 HG3 GLU A 20 -13.983 -0.389 -8.043 1.00 31.14 H new ATOM 309 N LYS A 21 -14.303 -2.103 -3.632 1.00 21.03 N ATOM 310 CA LYS A 21 -15.132 -2.879 -2.724 1.00 22.42 C ATOM 311 C LYS A 21 -15.729 -1.950 -1.666 1.00 22.23 C ATOM 312 O LYS A 21 -15.243 -1.897 -0.537 1.00 42.43 O ATOM 313 CB LYS A 21 -14.335 -4.047 -2.139 1.00 51.22 C ATOM 314 CG LYS A 21 -15.089 -5.367 -2.316 1.00 51.30 C ATOM 315 CD LYS A 21 -14.342 -6.520 -1.642 1.00 2.23 C ATOM 316 CE LYS A 21 -14.603 -7.842 -2.367 1.00 63.44 C ATOM 317 NZ LYS A 21 -14.730 -8.949 -1.394 1.00 12.32 N ATOM 0 H LYS A 21 -13.304 -2.299 -3.571 1.00 21.03 H new ATOM 0 HA LYS A 21 -15.967 -3.330 -3.260 1.00 22.42 H new ATOM 0 HB2 LYS A 21 -13.363 -4.110 -2.629 1.00 51.22 H new ATOM 0 HB3 LYS A 21 -14.148 -3.870 -1.080 1.00 51.22 H new ATOM 0 HG2 LYS A 21 -16.089 -5.279 -1.891 1.00 51.30 H new ATOM 0 HG3 LYS A 21 -15.212 -5.580 -3.378 1.00 51.30 H new ATOM 0 HD2 LYS A 21 -13.272 -6.310 -1.635 1.00 2.23 H new ATOM 0 HD3 LYS A 21 -14.657 -6.603 -0.602 1.00 2.23 H new ATOM 0 HE2 LYS A 21 -15.514 -7.765 -2.960 1.00 63.44 H new ATOM 0 HE3 LYS A 21 -13.788 -8.051 -3.060 1.00 63.44 H new ATOM 0 HZ1 LYS A 21 -14.907 -9.839 -1.902 1.00 12.32 H new ATOM 0 HZ2 LYS A 21 -13.850 -9.032 -0.846 1.00 12.32 H new ATOM 0 HZ3 LYS A 21 -15.523 -8.755 -0.749 1.00 12.32 H new ATOM 332 N LYS B 1 16.942 5.557 -3.363 1.00 34.42 N ATOM 333 CA LYS B 1 16.764 6.466 -2.244 1.00 70.01 C ATOM 334 C LYS B 1 15.537 6.039 -1.436 1.00 55.31 C ATOM 335 O LYS B 1 14.543 5.587 -2.003 1.00 64.22 O ATOM 336 CB LYS B 1 16.703 7.915 -2.735 1.00 14.31 C ATOM 337 CG LYS B 1 18.024 8.639 -2.470 1.00 40.11 C ATOM 338 CD LYS B 1 18.973 8.504 -3.663 1.00 63.15 C ATOM 339 CE LYS B 1 20.423 8.364 -3.196 1.00 53.00 C ATOM 340 NZ LYS B 1 21.177 9.609 -3.465 1.00 41.12 N ATOM 0 H1 LYS B 1 17.889 5.690 -3.771 1.00 34.42 H new ATOM 0 H2 LYS B 1 16.842 4.576 -3.033 1.00 34.42 H new ATOM 0 H3 LYS B 1 16.222 5.753 -4.087 1.00 34.42 H new ATOM 0 HA LYS B 1 17.622 6.417 -1.573 1.00 70.01 H new ATOM 0 HB2 LYS B 1 16.482 7.932 -3.802 1.00 14.31 H new ATOM 0 HB3 LYS B 1 15.890 8.439 -2.233 1.00 14.31 H new ATOM 0 HG2 LYS B 1 17.831 9.693 -2.272 1.00 40.11 H new ATOM 0 HG3 LYS B 1 18.495 8.228 -1.577 1.00 40.11 H new ATOM 0 HD2 LYS B 1 18.693 7.635 -4.258 1.00 63.15 H new ATOM 0 HD3 LYS B 1 18.878 9.377 -4.309 1.00 63.15 H new ATOM 0 HE2 LYS B 1 20.448 8.140 -2.130 1.00 53.00 H new ATOM 0 HE3 LYS B 1 20.897 7.527 -3.708 1.00 53.00 H new ATOM 0 HZ1 LYS B 1 22.159 9.497 -3.142 1.00 41.12 H new ATOM 0 HZ2 LYS B 1 21.169 9.806 -4.486 1.00 41.12 H new ATOM 0 HZ3 LYS B 1 20.734 10.400 -2.956 1.00 41.12 H new ATOM 354 N ILE B 2 15.646 6.197 -0.126 1.00 13.34 N ATOM 355 CA ILE B 2 14.559 5.833 0.766 1.00 51.33 C ATOM 356 C ILE B 2 13.385 6.789 0.547 1.00 43.12 C ATOM 357 O ILE B 2 12.226 6.385 0.637 1.00 32.01 O ATOM 358 CB ILE B 2 15.048 5.781 2.215 1.00 11.11 C ATOM 359 CG1 ILE B 2 15.614 7.134 2.651 1.00 53.22 C ATOM 360 CG2 ILE B 2 16.056 4.647 2.413 1.00 62.23 C ATOM 361 CD1 ILE B 2 14.618 7.884 3.538 1.00 24.33 C ATOM 0 H ILE B 2 16.472 6.573 0.340 1.00 13.34 H new ATOM 0 HA ILE B 2 14.200 4.829 0.540 1.00 51.33 H new ATOM 0 HB ILE B 2 14.193 5.568 2.857 1.00 11.11 H new ATOM 0 HG12 ILE B 2 16.548 6.984 3.193 1.00 53.22 H new ATOM 0 HG13 ILE B 2 15.848 7.735 1.772 1.00 53.22 H new ATOM 0 HG21 ILE B 2 16.388 4.632 3.451 1.00 62.23 H new ATOM 0 HG22 ILE B 2 15.585 3.695 2.169 1.00 62.23 H new ATOM 0 HG23 ILE B 2 16.914 4.805 1.760 1.00 62.23 H new ATOM 0 HD11 ILE B 2 15.045 8.842 3.834 1.00 24.33 H new ATOM 0 HD12 ILE B 2 13.694 8.053 2.985 1.00 24.33 H new ATOM 0 HD13 ILE B 2 14.405 7.291 4.428 1.00 24.33 H new ATOM 373 N ALA B 3 13.724 8.037 0.264 1.00 25.21 N ATOM 374 CA ALA B 3 12.712 9.055 0.032 1.00 5.44 C ATOM 375 C ALA B 3 11.980 8.749 -1.275 1.00 74.21 C ATOM 376 O ALA B 3 10.806 9.084 -1.426 1.00 44.11 O ATOM 377 CB ALA B 3 13.369 10.436 0.024 1.00 24.51 C ATOM 0 H ALA B 3 14.686 8.368 0.190 1.00 25.21 H new ATOM 0 HA ALA B 3 11.973 9.052 0.833 1.00 5.44 H new ATOM 0 HB1 ALA B 3 12.610 11.199 -0.150 1.00 24.51 H new ATOM 0 HB2 ALA B 3 13.850 10.615 0.985 1.00 24.51 H new ATOM 0 HB3 ALA B 3 14.115 10.479 -0.769 1.00 24.51 H new ATOM 383 N ALA B 4 12.703 8.117 -2.188 1.00 61.22 N ATOM 384 CA ALA B 4 12.136 7.764 -3.478 1.00 13.00 C ATOM 385 C ALA B 4 10.842 6.976 -3.263 1.00 60.32 C ATOM 386 O ALA B 4 9.777 7.391 -3.717 1.00 31.00 O ATOM 387 CB ALA B 4 13.168 6.978 -4.291 1.00 20.44 C ATOM 0 H ALA B 4 13.676 7.840 -2.060 1.00 61.22 H new ATOM 0 HA ALA B 4 11.886 8.660 -4.046 1.00 13.00 H new ATOM 0 HB1 ALA B 4 12.743 6.713 -5.259 1.00 20.44 H new ATOM 0 HB2 ALA B 4 14.057 7.591 -4.440 1.00 20.44 H new ATOM 0 HB3 ALA B 4 13.440 6.070 -3.753 1.00 20.44 H new ATOM 393 N LEU B 5 10.977 5.854 -2.572 1.00 25.52 N ATOM 394 CA LEU B 5 9.832 5.005 -2.291 1.00 21.31 C ATOM 395 C LEU B 5 8.882 5.736 -1.339 1.00 34.04 C ATOM 396 O LEU B 5 7.670 5.734 -1.545 1.00 65.33 O ATOM 397 CB LEU B 5 10.291 3.641 -1.774 1.00 54.31 C ATOM 398 CG LEU B 5 10.792 2.656 -2.833 1.00 72.33 C ATOM 399 CD1 LEU B 5 9.673 2.283 -3.808 1.00 64.43 C ATOM 400 CD2 LEU B 5 12.021 3.208 -3.556 1.00 32.14 C ATOM 0 H LEU B 5 11.863 5.513 -2.198 1.00 25.52 H new ATOM 0 HA LEU B 5 9.274 4.802 -3.205 1.00 21.31 H new ATOM 0 HB2 LEU B 5 11.088 3.799 -1.048 1.00 54.31 H new ATOM 0 HB3 LEU B 5 9.461 3.179 -1.240 1.00 54.31 H new ATOM 0 HG LEU B 5 11.099 1.739 -2.329 1.00 72.33 H new ATOM 0 HD11 LEU B 5 10.056 1.582 -4.550 1.00 64.43 H new ATOM 0 HD12 LEU B 5 8.853 1.819 -3.260 1.00 64.43 H new ATOM 0 HD13 LEU B 5 9.313 3.181 -4.309 1.00 64.43 H new ATOM 0 HD21 LEU B 5 12.357 2.489 -4.303 1.00 32.14 H new ATOM 0 HD22 LEU B 5 11.764 4.147 -4.046 1.00 32.14 H new ATOM 0 HD23 LEU B 5 12.820 3.382 -2.835 1.00 32.14 H new ATOM 412 N LYS B 6 9.470 6.342 -0.318 1.00 1.10 N ATOM 413 CA LYS B 6 8.692 7.074 0.666 1.00 62.24 C ATOM 414 C LYS B 6 7.760 8.053 -0.053 1.00 23.10 C ATOM 415 O LYS B 6 6.694 8.391 0.460 1.00 22.55 O ATOM 416 CB LYS B 6 9.612 7.742 1.689 1.00 12.23 C ATOM 417 CG LYS B 6 8.874 8.003 3.004 1.00 73.44 C ATOM 418 CD LYS B 6 9.232 9.379 3.569 1.00 3.00 C ATOM 419 CE LYS B 6 8.022 10.024 4.249 1.00 33.11 C ATOM 420 NZ LYS B 6 7.872 9.515 5.631 1.00 12.01 N ATOM 0 H LYS B 6 10.476 6.341 -0.151 1.00 1.10 H new ATOM 0 HA LYS B 6 8.062 6.392 1.236 1.00 62.24 H new ATOM 0 HB2 LYS B 6 10.478 7.106 1.874 1.00 12.23 H new ATOM 0 HB3 LYS B 6 9.987 8.683 1.286 1.00 12.23 H new ATOM 0 HG2 LYS B 6 7.798 7.942 2.840 1.00 73.44 H new ATOM 0 HG3 LYS B 6 9.130 7.230 3.729 1.00 73.44 H new ATOM 0 HD2 LYS B 6 10.047 9.281 4.286 1.00 3.00 H new ATOM 0 HD3 LYS B 6 9.589 10.024 2.766 1.00 3.00 H new ATOM 0 HE2 LYS B 6 8.141 11.107 4.265 1.00 33.11 H new ATOM 0 HE3 LYS B 6 7.119 9.811 3.677 1.00 33.11 H new ATOM 0 HZ1 LYS B 6 7.047 9.963 6.078 1.00 12.01 H new ATOM 0 HZ2 LYS B 6 7.737 8.484 5.609 1.00 12.01 H new ATOM 0 HZ3 LYS B 6 8.727 9.740 6.179 1.00 12.01 H new ATOM 434 N GLU B 7 8.195 8.480 -1.229 1.00 1.54 N ATOM 435 CA GLU B 7 7.413 9.412 -2.023 1.00 13.02 C ATOM 436 C GLU B 7 6.277 8.678 -2.737 1.00 55.10 C ATOM 437 O GLU B 7 5.129 9.119 -2.703 1.00 30.11 O ATOM 438 CB GLU B 7 8.300 10.156 -3.023 1.00 74.41 C ATOM 439 CG GLU B 7 8.500 11.613 -2.600 1.00 13.13 C ATOM 440 CD GLU B 7 9.461 12.332 -3.550 1.00 63.51 C ATOM 441 OE1 GLU B 7 8.966 12.842 -4.578 1.00 72.11 O ATOM 442 OE2 GLU B 7 10.667 12.356 -3.225 1.00 32.52 O ATOM 0 H GLU B 7 9.079 8.198 -1.651 1.00 1.54 H new ATOM 0 HA GLU B 7 6.975 10.153 -1.354 1.00 13.02 H new ATOM 0 HB2 GLU B 7 9.267 9.659 -3.097 1.00 74.41 H new ATOM 0 HB3 GLU B 7 7.847 10.120 -4.014 1.00 74.41 H new ATOM 0 HG2 GLU B 7 7.539 12.128 -2.590 1.00 13.13 H new ATOM 0 HG3 GLU B 7 8.892 11.650 -1.584 1.00 13.13 H new ATOM 449 N LYS B 8 6.635 7.569 -3.369 1.00 22.14 N ATOM 450 CA LYS B 8 5.660 6.770 -4.090 1.00 41.00 C ATOM 451 C LYS B 8 4.506 6.411 -3.150 1.00 34.43 C ATOM 452 O LYS B 8 3.342 6.628 -3.481 1.00 14.45 O ATOM 453 CB LYS B 8 6.332 5.554 -4.730 1.00 34.15 C ATOM 454 CG LYS B 8 6.526 5.764 -6.234 1.00 53.44 C ATOM 455 CD LYS B 8 6.527 4.426 -6.978 1.00 44.04 C ATOM 456 CE LYS B 8 5.351 4.340 -7.953 1.00 33.11 C ATOM 457 NZ LYS B 8 4.949 2.930 -8.156 1.00 50.13 N ATOM 0 H LYS B 8 7.588 7.206 -3.396 1.00 22.14 H new ATOM 0 HA LYS B 8 5.234 7.341 -4.915 1.00 41.00 H new ATOM 0 HB2 LYS B 8 7.297 5.376 -4.256 1.00 34.15 H new ATOM 0 HB3 LYS B 8 5.724 4.666 -4.558 1.00 34.15 H new ATOM 0 HG2 LYS B 8 5.730 6.400 -6.622 1.00 53.44 H new ATOM 0 HG3 LYS B 8 7.466 6.285 -6.414 1.00 53.44 H new ATOM 0 HD2 LYS B 8 7.464 4.309 -7.522 1.00 44.04 H new ATOM 0 HD3 LYS B 8 6.470 3.607 -6.261 1.00 44.04 H new ATOM 0 HE2 LYS B 8 4.508 4.913 -7.567 1.00 33.11 H new ATOM 0 HE3 LYS B 8 5.629 4.786 -8.908 1.00 33.11 H new ATOM 0 HZ1 LYS B 8 4.150 2.889 -8.820 1.00 50.13 H new ATOM 0 HZ2 LYS B 8 5.750 2.393 -8.545 1.00 50.13 H new ATOM 0 HZ3 LYS B 8 4.664 2.516 -7.246 1.00 50.13 H new ATOM 471 N ILE B 9 4.871 5.867 -1.998 1.00 72.42 N ATOM 472 CA ILE B 9 3.881 5.476 -1.010 1.00 2.13 C ATOM 473 C ILE B 9 3.101 6.713 -0.558 1.00 21.15 C ATOM 474 O ILE B 9 1.926 6.617 -0.211 1.00 41.42 O ATOM 475 CB ILE B 9 4.544 4.714 0.140 1.00 52.23 C ATOM 476 CG1 ILE B 9 5.507 5.618 0.913 1.00 51.53 C ATOM 477 CG2 ILE B 9 5.232 3.445 -0.369 1.00 1.22 C ATOM 478 CD1 ILE B 9 5.964 4.947 2.211 1.00 61.32 C ATOM 0 H ILE B 9 5.838 5.688 -1.727 1.00 72.42 H new ATOM 0 HA ILE B 9 3.160 4.785 -1.447 1.00 2.13 H new ATOM 0 HB ILE B 9 3.766 4.402 0.837 1.00 52.23 H new ATOM 0 HG12 ILE B 9 6.374 5.847 0.293 1.00 51.53 H new ATOM 0 HG13 ILE B 9 5.019 6.565 1.141 1.00 51.53 H new ATOM 0 HG21 ILE B 9 5.695 2.922 0.467 1.00 1.22 H new ATOM 0 HG22 ILE B 9 4.494 2.795 -0.840 1.00 1.22 H new ATOM 0 HG23 ILE B 9 5.997 3.713 -1.098 1.00 1.22 H new ATOM 0 HD11 ILE B 9 6.648 5.610 2.742 1.00 61.32 H new ATOM 0 HD12 ILE B 9 5.097 4.741 2.839 1.00 61.32 H new ATOM 0 HD13 ILE B 9 6.473 4.012 1.978 1.00 61.32 H new ATOM 490 N ALA B 10 3.788 7.846 -0.578 1.00 23.20 N ATOM 491 CA ALA B 10 3.174 9.100 -0.175 1.00 40.02 C ATOM 492 C ALA B 10 2.101 9.487 -1.194 1.00 62.45 C ATOM 493 O ALA B 10 1.156 10.203 -0.863 1.00 75.32 O ATOM 494 CB ALA B 10 4.255 10.173 -0.029 1.00 3.21 C ATOM 0 H ALA B 10 4.763 7.922 -0.867 1.00 23.20 H new ATOM 0 HA ALA B 10 2.686 8.996 0.794 1.00 40.02 H new ATOM 0 HB1 ALA B 10 3.795 11.114 0.273 1.00 3.21 H new ATOM 0 HB2 ALA B 10 4.976 9.862 0.727 1.00 3.21 H new ATOM 0 HB3 ALA B 10 4.765 10.308 -0.983 1.00 3.21 H new ATOM 500 N ALA B 11 2.281 8.998 -2.412 1.00 23.42 N ATOM 501 CA ALA B 11 1.340 9.285 -3.480 1.00 32.21 C ATOM 502 C ALA B 11 0.129 8.358 -3.350 1.00 64.21 C ATOM 503 O ALA B 11 -1.013 8.812 -3.413 1.00 15.41 O ATOM 504 CB ALA B 11 2.043 9.138 -4.832 1.00 64.55 C ATOM 0 H ALA B 11 3.065 8.405 -2.683 1.00 23.42 H new ATOM 0 HA ALA B 11 0.979 10.311 -3.408 1.00 32.21 H new ATOM 0 HB1 ALA B 11 1.337 9.353 -5.634 1.00 64.55 H new ATOM 0 HB2 ALA B 11 2.878 9.837 -4.886 1.00 64.55 H new ATOM 0 HB3 ALA B 11 2.415 8.119 -4.940 1.00 64.55 H new ATOM 510 N LEU B 12 0.421 7.078 -3.169 1.00 74.55 N ATOM 511 CA LEU B 12 -0.631 6.085 -3.030 1.00 2.11 C ATOM 512 C LEU B 12 -1.407 6.348 -1.737 1.00 70.42 C ATOM 513 O LEU B 12 -2.597 6.048 -1.652 1.00 32.45 O ATOM 514 CB LEU B 12 -0.049 4.673 -3.120 1.00 34.34 C ATOM 515 CG LEU B 12 1.006 4.450 -4.206 1.00 24.23 C ATOM 516 CD1 LEU B 12 1.433 2.983 -4.264 1.00 4.45 C ATOM 517 CD2 LEU B 12 0.513 4.958 -5.562 1.00 74.15 C ATOM 0 H LEU B 12 1.369 6.706 -3.115 1.00 74.55 H new ATOM 0 HA LEU B 12 -1.342 6.166 -3.852 1.00 2.11 H new ATOM 0 HB2 LEU B 12 0.392 4.421 -2.156 1.00 34.34 H new ATOM 0 HB3 LEU B 12 -0.868 3.974 -3.288 1.00 34.34 H new ATOM 0 HG LEU B 12 1.891 5.032 -3.947 1.00 24.23 H new ATOM 0 HD11 LEU B 12 2.183 2.853 -5.044 1.00 4.45 H new ATOM 0 HD12 LEU B 12 1.854 2.688 -3.303 1.00 4.45 H new ATOM 0 HD13 LEU B 12 0.566 2.360 -4.487 1.00 4.45 H new ATOM 0 HD21 LEU B 12 1.282 4.787 -6.316 1.00 74.15 H new ATOM 0 HD22 LEU B 12 -0.395 4.424 -5.842 1.00 74.15 H new ATOM 0 HD23 LEU B 12 0.301 6.025 -5.495 1.00 74.15 H new ATOM 529 N LYS B 13 -0.702 6.906 -0.765 1.00 31.03 N ATOM 530 CA LYS B 13 -1.309 7.213 0.519 1.00 62.03 C ATOM 531 C LYS B 13 -2.336 8.332 0.337 1.00 4.30 C ATOM 532 O LYS B 13 -3.372 8.343 1.002 1.00 31.52 O ATOM 533 CB LYS B 13 -0.233 7.528 1.560 1.00 61.41 C ATOM 534 CG LYS B 13 -0.850 7.723 2.946 1.00 74.14 C ATOM 535 CD LYS B 13 0.079 8.532 3.852 1.00 42.31 C ATOM 536 CE LYS B 13 -0.663 9.029 5.095 1.00 31.34 C ATOM 537 NZ LYS B 13 -0.469 8.092 6.223 1.00 2.12 N ATOM 0 H LYS B 13 0.285 7.154 -0.840 1.00 31.03 H new ATOM 0 HA LYS B 13 -1.846 6.346 0.904 1.00 62.03 H new ATOM 0 HB2 LYS B 13 0.494 6.717 1.593 1.00 61.41 H new ATOM 0 HB3 LYS B 13 0.307 8.429 1.269 1.00 61.41 H new ATOM 0 HG2 LYS B 13 -1.808 8.234 2.853 1.00 74.14 H new ATOM 0 HG3 LYS B 13 -1.050 6.752 3.399 1.00 74.14 H new ATOM 0 HD2 LYS B 13 0.927 7.916 4.152 1.00 42.31 H new ATOM 0 HD3 LYS B 13 0.482 9.382 3.300 1.00 42.31 H new ATOM 0 HE2 LYS B 13 -0.300 10.019 5.371 1.00 31.34 H new ATOM 0 HE3 LYS B 13 -1.726 9.128 4.876 1.00 31.34 H new ATOM 0 HZ1 LYS B 13 -0.979 8.444 7.058 1.00 2.12 H new ATOM 0 HZ2 LYS B 13 -0.836 7.155 5.963 1.00 2.12 H new ATOM 0 HZ3 LYS B 13 0.545 8.018 6.442 1.00 2.12 H new ATOM 551 N GLU B 14 -2.014 9.247 -0.566 1.00 22.32 N ATOM 552 CA GLU B 14 -2.895 10.367 -0.843 1.00 24.52 C ATOM 553 C GLU B 14 -4.011 9.941 -1.799 1.00 64.44 C ATOM 554 O GLU B 14 -5.121 10.471 -1.739 1.00 14.24 O ATOM 555 CB GLU B 14 -2.113 11.554 -1.409 1.00 11.25 C ATOM 556 CG GLU B 14 -1.535 12.417 -0.285 1.00 0.23 C ATOM 557 CD GLU B 14 -0.921 13.703 -0.841 1.00 33.14 C ATOM 558 OE1 GLU B 14 -1.690 14.488 -1.436 1.00 10.03 O ATOM 559 OE2 GLU B 14 0.305 13.871 -0.659 1.00 32.41 O ATOM 0 H GLU B 14 -1.154 9.235 -1.115 1.00 22.32 H new ATOM 0 HA GLU B 14 -3.348 10.687 0.095 1.00 24.52 H new ATOM 0 HB2 GLU B 14 -1.306 11.192 -2.046 1.00 11.25 H new ATOM 0 HB3 GLU B 14 -2.767 12.159 -2.037 1.00 11.25 H new ATOM 0 HG2 GLU B 14 -2.321 12.664 0.429 1.00 0.23 H new ATOM 0 HG3 GLU B 14 -0.777 11.853 0.258 1.00 0.23 H new ATOM 566 N LYS B 15 -3.680 8.989 -2.658 1.00 62.01 N ATOM 567 CA LYS B 15 -4.640 8.485 -3.624 1.00 71.23 C ATOM 568 C LYS B 15 -5.767 7.759 -2.887 1.00 65.24 C ATOM 569 O LYS B 15 -6.942 8.075 -3.074 1.00 21.33 O ATOM 570 CB LYS B 15 -3.940 7.624 -4.677 1.00 31.41 C ATOM 571 CG LYS B 15 -3.741 8.404 -5.979 1.00 54.54 C ATOM 572 CD LYS B 15 -3.109 7.519 -7.055 1.00 74.54 C ATOM 573 CE LYS B 15 -4.129 7.165 -8.141 1.00 13.14 C ATOM 574 NZ LYS B 15 -3.517 7.280 -9.483 1.00 74.25 N ATOM 0 H LYS B 15 -2.759 8.553 -2.705 1.00 62.01 H new ATOM 0 HA LYS B 15 -5.096 9.310 -4.172 1.00 71.23 H new ATOM 0 HB2 LYS B 15 -2.974 7.292 -4.297 1.00 31.41 H new ATOM 0 HB3 LYS B 15 -4.531 6.729 -4.872 1.00 31.41 H new ATOM 0 HG2 LYS B 15 -4.701 8.782 -6.331 1.00 54.54 H new ATOM 0 HG3 LYS B 15 -3.105 9.270 -5.795 1.00 54.54 H new ATOM 0 HD2 LYS B 15 -2.260 8.035 -7.503 1.00 74.54 H new ATOM 0 HD3 LYS B 15 -2.724 6.606 -6.601 1.00 74.54 H new ATOM 0 HE2 LYS B 15 -4.495 6.150 -7.987 1.00 13.14 H new ATOM 0 HE3 LYS B 15 -4.991 7.829 -8.069 1.00 13.14 H new ATOM 0 HZ1 LYS B 15 -4.222 7.037 -10.208 1.00 74.25 H new ATOM 0 HZ2 LYS B 15 -3.189 8.256 -9.633 1.00 74.25 H new ATOM 0 HZ3 LYS B 15 -2.709 6.629 -9.553 1.00 74.25 H new ATOM 588 N ILE B 16 -5.371 6.800 -2.064 1.00 1.22 N ATOM 589 CA ILE B 16 -6.333 6.026 -1.297 1.00 35.13 C ATOM 590 C ILE B 16 -7.075 6.954 -0.333 1.00 32.44 C ATOM 591 O ILE B 16 -8.264 6.769 -0.080 1.00 2.40 O ATOM 592 CB ILE B 16 -5.644 4.846 -0.608 1.00 32.33 C ATOM 593 CG1 ILE B 16 -4.501 5.327 0.289 1.00 11.15 C ATOM 594 CG2 ILE B 16 -5.173 3.812 -1.632 1.00 51.41 C ATOM 595 CD1 ILE B 16 -4.872 5.195 1.767 1.00 4.44 C ATOM 0 H ILE B 16 -4.396 6.541 -1.911 1.00 1.22 H new ATOM 0 HA ILE B 16 -7.081 5.587 -1.957 1.00 35.13 H new ATOM 0 HB ILE B 16 -6.373 4.353 0.035 1.00 32.33 H new ATOM 0 HG12 ILE B 16 -3.602 4.746 0.083 1.00 11.15 H new ATOM 0 HG13 ILE B 16 -4.267 6.367 0.060 1.00 11.15 H new ATOM 0 HG21 ILE B 16 -4.687 2.984 -1.116 1.00 51.41 H new ATOM 0 HG22 ILE B 16 -6.030 3.438 -2.192 1.00 51.41 H new ATOM 0 HG23 ILE B 16 -4.466 4.276 -2.319 1.00 51.41 H new ATOM 0 HD11 ILE B 16 -4.043 5.543 2.383 1.00 4.44 H new ATOM 0 HD12 ILE B 16 -5.757 5.797 1.975 1.00 4.44 H new ATOM 0 HD13 ILE B 16 -5.081 4.150 1.998 1.00 4.44 H new ATOM 607 N ALA B 17 -6.342 7.933 0.177 1.00 10.25 N ATOM 608 CA ALA B 17 -6.916 8.889 1.108 1.00 31.41 C ATOM 609 C ALA B 17 -8.021 9.679 0.404 1.00 40.03 C ATOM 610 O ALA B 17 -8.980 10.113 1.040 1.00 50.44 O ATOM 611 CB ALA B 17 -5.810 9.796 1.655 1.00 41.14 C ATOM 0 H ALA B 17 -5.356 8.085 -0.037 1.00 10.25 H new ATOM 0 HA ALA B 17 -7.367 8.375 1.957 1.00 31.41 H new ATOM 0 HB1 ALA B 17 -6.240 10.514 2.354 1.00 41.14 H new ATOM 0 HB2 ALA B 17 -5.064 9.190 2.170 1.00 41.14 H new ATOM 0 HB3 ALA B 17 -5.337 10.331 0.831 1.00 41.14 H new ATOM 617 N ALA B 18 -7.850 9.841 -0.900 1.00 43.03 N ATOM 618 CA ALA B 18 -8.822 10.571 -1.697 1.00 34.03 C ATOM 619 C ALA B 18 -10.090 9.728 -1.843 1.00 34.40 C ATOM 620 O ALA B 18 -11.173 10.155 -1.444 1.00 34.25 O ATOM 621 CB ALA B 18 -8.204 10.933 -3.049 1.00 31.11 C ATOM 0 H ALA B 18 -7.053 9.480 -1.424 1.00 43.03 H new ATOM 0 HA ALA B 18 -9.100 11.503 -1.205 1.00 34.03 H new ATOM 0 HB1 ALA B 18 -8.932 11.480 -3.647 1.00 31.11 H new ATOM 0 HB2 ALA B 18 -7.323 11.555 -2.891 1.00 31.11 H new ATOM 0 HB3 ALA B 18 -7.916 10.022 -3.573 1.00 31.11 H new ATOM 627 N LEU B 19 -9.914 8.547 -2.417 1.00 54.03 N ATOM 628 CA LEU B 19 -11.032 7.641 -2.621 1.00 14.24 C ATOM 629 C LEU B 19 -11.705 7.357 -1.278 1.00 43.32 C ATOM 630 O LEU B 19 -12.918 7.158 -1.215 1.00 74.33 O ATOM 631 CB LEU B 19 -10.572 6.380 -3.356 1.00 74.33 C ATOM 632 CG LEU B 19 -9.713 6.606 -4.602 1.00 75.03 C ATOM 633 CD1 LEU B 19 -8.466 5.720 -4.576 1.00 72.50 C ATOM 634 CD2 LEU B 19 -10.533 6.403 -5.878 1.00 54.44 C ATOM 0 H LEU B 19 -9.015 8.197 -2.747 1.00 54.03 H new ATOM 0 HA LEU B 19 -11.783 8.102 -3.263 1.00 14.24 H new ATOM 0 HB2 LEU B 19 -10.008 5.762 -2.658 1.00 74.33 H new ATOM 0 HB3 LEU B 19 -11.455 5.810 -3.646 1.00 74.33 H new ATOM 0 HG LEU B 19 -9.373 7.642 -4.599 1.00 75.03 H new ATOM 0 HD11 LEU B 19 -7.873 5.900 -5.473 1.00 72.50 H new ATOM 0 HD12 LEU B 19 -7.871 5.955 -3.694 1.00 72.50 H new ATOM 0 HD13 LEU B 19 -8.765 4.672 -4.543 1.00 72.50 H new ATOM 0 HD21 LEU B 19 -9.899 6.570 -6.749 1.00 54.44 H new ATOM 0 HD22 LEU B 19 -10.922 5.385 -5.902 1.00 54.44 H new ATOM 0 HD23 LEU B 19 -11.363 7.109 -5.893 1.00 54.44 H new ATOM 646 N LYS B 20 -10.890 7.348 -0.234 1.00 5.42 N ATOM 647 CA LYS B 20 -11.392 7.092 1.107 1.00 31.44 C ATOM 648 C LYS B 20 -12.558 8.039 1.398 1.00 61.10 C ATOM 649 O LYS B 20 -13.624 7.602 1.830 1.00 31.52 O ATOM 650 CB LYS B 20 -10.257 7.181 2.130 1.00 73.11 C ATOM 651 CG LYS B 20 -9.797 5.785 2.559 1.00 65.34 C ATOM 652 CD LYS B 20 -10.284 5.460 3.973 1.00 71.12 C ATOM 653 CE LYS B 20 -9.110 5.110 4.890 1.00 14.10 C ATOM 654 NZ LYS B 20 -8.336 6.325 5.227 1.00 24.34 N ATOM 0 H LYS B 20 -9.885 7.514 -0.289 1.00 5.42 H new ATOM 0 HA LYS B 20 -11.779 6.076 1.182 1.00 31.44 H new ATOM 0 HB2 LYS B 20 -9.418 7.729 1.701 1.00 73.11 H new ATOM 0 HB3 LYS B 20 -10.592 7.742 3.003 1.00 73.11 H new ATOM 0 HG2 LYS B 20 -10.178 5.041 1.859 1.00 65.34 H new ATOM 0 HG3 LYS B 20 -8.709 5.729 2.523 1.00 65.34 H new ATOM 0 HD2 LYS B 20 -10.826 6.314 4.380 1.00 71.12 H new ATOM 0 HD3 LYS B 20 -10.984 4.625 3.938 1.00 71.12 H new ATOM 0 HE2 LYS B 20 -9.480 4.643 5.803 1.00 14.10 H new ATOM 0 HE3 LYS B 20 -8.462 4.383 4.400 1.00 14.10 H new ATOM 0 HZ1 LYS B 20 -7.543 6.070 5.850 1.00 24.34 H new ATOM 0 HZ2 LYS B 20 -7.967 6.754 4.355 1.00 24.34 H new ATOM 0 HZ3 LYS B 20 -8.953 7.006 5.714 1.00 24.34 H new ATOM 668 N GLU B 21 -12.316 9.318 1.152 1.00 24.21 N ATOM 669 CA GLU B 21 -13.333 10.330 1.384 1.00 54.13 C ATOM 670 C GLU B 21 -13.886 10.841 0.051 1.00 63.03 C ATOM 671 O GLU B 21 -13.378 11.814 -0.504 1.00 45.04 O ATOM 672 CB GLU B 21 -12.779 11.482 2.224 1.00 42.05 C ATOM 673 CG GLU B 21 -13.745 11.850 3.353 1.00 33.31 C ATOM 674 CD GLU B 21 -13.395 13.215 3.949 1.00 40.22 C ATOM 675 OE1 GLU B 21 -12.366 13.280 4.655 1.00 51.42 O ATOM 676 OE2 GLU B 21 -14.166 14.163 3.686 1.00 75.24 O ATOM 0 H GLU B 21 -11.431 9.677 0.794 1.00 24.21 H new ATOM 0 HA GLU B 21 -14.149 9.875 1.945 1.00 54.13 H new ATOM 0 HB2 GLU B 21 -11.814 11.199 2.644 1.00 42.05 H new ATOM 0 HB3 GLU B 21 -12.608 12.351 1.589 1.00 42.05 H new ATOM 0 HG2 GLU B 21 -14.766 11.866 2.972 1.00 33.31 H new ATOM 0 HG3 GLU B 21 -13.707 11.088 4.132 1.00 33.31 H new