USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=3 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+ -99:sc= 0.0819 (180deg=0) 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+ -152:sc= 0 (180deg=-0.452) 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+ -121:sc= -0.268 (180deg=-2.71!) 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 15.718 -0.104 5.608 1.00 11.00 N ATOM 2 CA GLU A 1 15.606 -1.142 4.599 1.00 43.05 C ATOM 3 C GLU A 1 14.980 -0.577 3.322 1.00 64.54 C ATOM 4 O GLU A 1 14.280 0.432 3.364 1.00 33.33 O ATOM 5 CB GLU A 1 14.799 -2.332 5.124 1.00 51.00 C ATOM 6 CG GLU A 1 15.171 -3.618 4.381 1.00 21.42 C ATOM 7 CD GLU A 1 14.873 -4.851 5.236 1.00 20.13 C ATOM 8 OE1 GLU A 1 13.695 -5.268 5.239 1.00 33.52 O ATOM 9 OE2 GLU A 1 15.831 -5.348 5.867 1.00 51.23 O ATOM 0 H1 GLU A 1 16.688 0.270 5.615 1.00 11.00 H new ATOM 0 H2 GLU A 1 15.052 0.665 5.391 1.00 11.00 H new ATOM 0 H3 GLU A 1 15.494 -0.502 6.542 1.00 11.00 H new ATOM 0 HA GLU A 1 16.608 -1.500 4.362 1.00 43.05 H new ATOM 0 HB2 GLU A 1 14.983 -2.458 6.191 1.00 51.00 H new ATOM 0 HB3 GLU A 1 13.734 -2.134 5.005 1.00 51.00 H new ATOM 0 HG2 GLU A 1 14.614 -3.676 3.446 1.00 21.42 H new ATOM 0 HG3 GLU A 1 16.229 -3.599 4.121 1.00 21.42 H new ATOM 16 N ILE A 2 15.255 -1.255 2.216 1.00 22.24 N ATOM 17 CA ILE A 2 14.728 -0.832 0.929 1.00 14.14 C ATOM 18 C ILE A 2 13.733 -1.878 0.423 1.00 14.10 C ATOM 19 O ILE A 2 12.738 -1.536 -0.213 1.00 64.32 O ATOM 20 CB ILE A 2 15.869 -0.544 -0.048 1.00 64.31 C ATOM 21 CG1 ILE A 2 16.676 0.679 0.395 1.00 3.30 C ATOM 22 CG2 ILE A 2 15.342 -0.397 -1.477 1.00 20.24 C ATOM 23 CD1 ILE A 2 18.135 0.564 -0.052 1.00 51.43 C ATOM 0 H ILE A 2 15.835 -2.093 2.185 1.00 22.24 H new ATOM 0 HA ILE A 2 14.182 0.106 1.029 1.00 14.14 H new ATOM 0 HB ILE A 2 16.548 -1.396 -0.041 1.00 64.31 H new ATOM 0 HG12 ILE A 2 16.234 1.583 -0.024 1.00 3.30 H new ATOM 0 HG13 ILE A 2 16.631 0.776 1.480 1.00 3.30 H new ATOM 0 HG21 ILE A 2 16.173 -0.193 -2.152 1.00 20.24 H new ATOM 0 HG22 ILE A 2 14.848 -1.320 -1.779 1.00 20.24 H new ATOM 0 HG23 ILE A 2 14.629 0.427 -1.519 1.00 20.24 H new ATOM 0 HD11 ILE A 2 18.686 1.445 0.275 1.00 51.43 H new ATOM 0 HD12 ILE A 2 18.581 -0.327 0.389 1.00 51.43 H new ATOM 0 HD13 ILE A 2 18.178 0.492 -1.139 1.00 51.43 H new ATOM 35 N ALA A 3 14.037 -3.131 0.724 1.00 53.40 N ATOM 36 CA ALA A 3 13.181 -4.229 0.308 1.00 52.04 C ATOM 37 C ALA A 3 11.822 -4.103 0.999 1.00 30.34 C ATOM 38 O ALA A 3 10.820 -4.617 0.506 1.00 52.25 O ATOM 39 CB ALA A 3 13.871 -5.560 0.617 1.00 24.02 C ATOM 0 H ALA A 3 14.864 -3.411 1.251 1.00 53.40 H new ATOM 0 HA ALA A 3 13.008 -4.193 -0.768 1.00 52.04 H new ATOM 0 HB1 ALA A 3 13.229 -6.384 0.305 1.00 24.02 H new ATOM 0 HB2 ALA A 3 14.817 -5.613 0.078 1.00 24.02 H new ATOM 0 HB3 ALA A 3 14.059 -5.632 1.688 1.00 24.02 H new ATOM 45 N ALA A 4 11.833 -3.415 2.131 1.00 1.43 N ATOM 46 CA ALA A 4 10.613 -3.214 2.896 1.00 25.35 C ATOM 47 C ALA A 4 9.736 -2.179 2.187 1.00 34.12 C ATOM 48 O ALA A 4 8.529 -2.126 2.412 1.00 5.13 O ATOM 49 CB ALA A 4 10.969 -2.797 4.324 1.00 4.34 C ATOM 0 H ALA A 4 12.666 -2.990 2.537 1.00 1.43 H new ATOM 0 HA ALA A 4 10.043 -4.141 2.960 1.00 25.35 H new ATOM 0 HB1 ALA A 4 10.055 -2.646 4.898 1.00 4.34 H new ATOM 0 HB2 ALA A 4 11.567 -3.579 4.793 1.00 4.34 H new ATOM 0 HB3 ALA A 4 11.540 -1.869 4.300 1.00 4.34 H new ATOM 55 N LEU A 5 10.380 -1.383 1.346 1.00 11.44 N ATOM 56 CA LEU A 5 9.674 -0.353 0.603 1.00 25.34 C ATOM 57 C LEU A 5 8.588 -1.003 -0.256 1.00 5.54 C ATOM 58 O LEU A 5 7.480 -0.479 -0.363 1.00 24.21 O ATOM 59 CB LEU A 5 10.660 0.502 -0.196 1.00 11.02 C ATOM 60 CG LEU A 5 10.740 0.208 -1.696 1.00 0.23 C ATOM 61 CD1 LEU A 5 9.572 0.854 -2.444 1.00 52.31 C ATOM 62 CD2 LEU A 5 12.093 0.637 -2.266 1.00 64.31 C ATOM 0 H LEU A 5 11.382 -1.430 1.163 1.00 11.44 H new ATOM 0 HA LEU A 5 9.173 0.333 1.286 1.00 25.34 H new ATOM 0 HB2 LEU A 5 10.391 1.550 -0.065 1.00 11.02 H new ATOM 0 HB3 LEU A 5 11.654 0.372 0.233 1.00 11.02 H new ATOM 0 HG LEU A 5 10.657 -0.869 -1.839 1.00 0.23 H new ATOM 0 HD11 LEU A 5 9.653 0.630 -3.508 1.00 52.31 H new ATOM 0 HD12 LEU A 5 8.631 0.459 -2.060 1.00 52.31 H new ATOM 0 HD13 LEU A 5 9.599 1.934 -2.298 1.00 52.31 H new ATOM 0 HD21 LEU A 5 12.124 0.417 -3.333 1.00 64.31 H new ATOM 0 HD22 LEU A 5 12.230 1.707 -2.112 1.00 64.31 H new ATOM 0 HD23 LEU A 5 12.890 0.092 -1.760 1.00 64.31 H new ATOM 74 N GLU A 6 8.942 -2.135 -0.845 1.00 72.24 N ATOM 75 CA GLU A 6 8.011 -2.863 -1.690 1.00 65.54 C ATOM 76 C GLU A 6 6.753 -3.230 -0.901 1.00 23.01 C ATOM 77 O GLU A 6 5.639 -3.108 -1.410 1.00 73.14 O ATOM 78 CB GLU A 6 8.669 -4.109 -2.284 1.00 72.24 C ATOM 79 CG GLU A 6 8.909 -3.941 -3.785 1.00 61.34 C ATOM 80 CD GLU A 6 8.910 -5.297 -4.496 1.00 22.45 C ATOM 81 OE1 GLU A 6 7.820 -5.906 -4.558 1.00 35.43 O ATOM 82 OE2 GLU A 6 10.001 -5.692 -4.961 1.00 43.33 O ATOM 0 H GLU A 6 9.862 -2.567 -0.754 1.00 72.24 H new ATOM 0 HA GLU A 6 7.721 -2.216 -2.518 1.00 65.54 H new ATOM 0 HB2 GLU A 6 9.617 -4.299 -1.780 1.00 72.24 H new ATOM 0 HB3 GLU A 6 8.035 -4.978 -2.109 1.00 72.24 H new ATOM 0 HG2 GLU A 6 8.135 -3.303 -4.212 1.00 61.34 H new ATOM 0 HG3 GLU A 6 9.862 -3.439 -3.950 1.00 61.34 H new ATOM 89 N LYS A 7 6.972 -3.671 0.329 1.00 25.04 N ATOM 90 CA LYS A 7 5.869 -4.056 1.193 1.00 70.21 C ATOM 91 C LYS A 7 5.166 -2.798 1.708 1.00 65.13 C ATOM 92 O LYS A 7 3.964 -2.817 1.966 1.00 20.34 O ATOM 93 CB LYS A 7 6.360 -4.985 2.306 1.00 4.24 C ATOM 94 CG LYS A 7 5.301 -6.034 2.650 1.00 14.04 C ATOM 95 CD LYS A 7 5.812 -6.996 3.724 1.00 15.33 C ATOM 96 CE LYS A 7 4.659 -7.528 4.578 1.00 42.20 C ATOM 97 NZ LYS A 7 5.172 -8.398 5.660 1.00 21.31 N ATOM 0 H LYS A 7 7.897 -3.770 0.748 1.00 25.04 H new ATOM 0 HA LYS A 7 5.129 -4.628 0.634 1.00 70.21 H new ATOM 0 HB2 LYS A 7 7.279 -5.480 1.993 1.00 4.24 H new ATOM 0 HB3 LYS A 7 6.600 -4.400 3.194 1.00 4.24 H new ATOM 0 HG2 LYS A 7 4.395 -5.540 3.000 1.00 14.04 H new ATOM 0 HG3 LYS A 7 5.033 -6.593 1.754 1.00 14.04 H new ATOM 0 HD2 LYS A 7 6.334 -7.829 3.253 1.00 15.33 H new ATOM 0 HD3 LYS A 7 6.535 -6.485 4.360 1.00 15.33 H new ATOM 0 HE2 LYS A 7 4.102 -6.695 5.007 1.00 42.20 H new ATOM 0 HE3 LYS A 7 3.964 -8.088 3.952 1.00 42.20 H new ATOM 0 HZ1 LYS A 7 4.376 -8.750 6.229 1.00 21.31 H new ATOM 0 HZ2 LYS A 7 5.684 -9.203 5.245 1.00 21.31 H new ATOM 0 HZ3 LYS A 7 5.817 -7.853 6.267 1.00 21.31 H new ATOM 111 N GLU A 8 5.946 -1.735 1.839 1.00 44.12 N ATOM 112 CA GLU A 8 5.413 -0.471 2.318 1.00 65.33 C ATOM 113 C GLU A 8 4.380 0.078 1.330 1.00 70.53 C ATOM 114 O GLU A 8 3.254 0.388 1.714 1.00 44.21 O ATOM 115 CB GLU A 8 6.535 0.542 2.557 1.00 61.25 C ATOM 116 CG GLU A 8 6.084 1.643 3.517 1.00 12.12 C ATOM 117 CD GLU A 8 6.964 1.674 4.769 1.00 20.24 C ATOM 118 OE1 GLU A 8 8.191 1.500 4.604 1.00 64.22 O ATOM 119 OE2 GLU A 8 6.390 1.871 5.861 1.00 14.12 O ATOM 0 H GLU A 8 6.943 -1.723 1.622 1.00 44.12 H new ATOM 0 HA GLU A 8 4.917 -0.647 3.273 1.00 65.33 H new ATOM 0 HB2 GLU A 8 7.408 0.033 2.966 1.00 61.25 H new ATOM 0 HB3 GLU A 8 6.839 0.984 1.608 1.00 61.25 H new ATOM 0 HG2 GLU A 8 6.127 2.609 3.014 1.00 12.12 H new ATOM 0 HG3 GLU A 8 5.045 1.478 3.802 1.00 12.12 H new ATOM 126 N ILE A 9 4.803 0.180 0.078 1.00 11.32 N ATOM 127 CA ILE A 9 3.929 0.686 -0.966 1.00 25.21 C ATOM 128 C ILE A 9 2.682 -0.197 -1.055 1.00 12.03 C ATOM 129 O ILE A 9 1.591 0.291 -1.346 1.00 44.23 O ATOM 130 CB ILE A 9 4.689 0.809 -2.288 1.00 63.23 C ATOM 131 CG1 ILE A 9 5.154 -0.562 -2.783 1.00 34.34 C ATOM 132 CG2 ILE A 9 5.851 1.797 -2.163 1.00 75.22 C ATOM 133 CD1 ILE A 9 5.730 -0.468 -4.198 1.00 43.42 C ATOM 0 H ILE A 9 5.738 -0.079 -0.236 1.00 11.32 H new ATOM 0 HA ILE A 9 3.591 1.693 -0.723 1.00 25.21 H new ATOM 0 HB ILE A 9 4.006 1.208 -3.038 1.00 63.23 H new ATOM 0 HG12 ILE A 9 5.909 -0.961 -2.105 1.00 34.34 H new ATOM 0 HG13 ILE A 9 4.316 -1.259 -2.773 1.00 34.34 H new ATOM 0 HG21 ILE A 9 6.374 1.866 -3.117 1.00 75.22 H new ATOM 0 HG22 ILE A 9 5.466 2.779 -1.889 1.00 75.22 H new ATOM 0 HG23 ILE A 9 6.542 1.451 -1.394 1.00 75.22 H new ATOM 0 HD11 ILE A 9 6.053 -1.456 -4.526 1.00 43.42 H new ATOM 0 HD12 ILE A 9 4.965 -0.092 -4.878 1.00 43.42 H new ATOM 0 HD13 ILE A 9 6.582 0.211 -4.199 1.00 43.42 H new ATOM 145 N ALA A 10 2.886 -1.481 -0.796 1.00 23.14 N ATOM 146 CA ALA A 10 1.791 -2.435 -0.843 1.00 74.12 C ATOM 147 C ALA A 10 0.798 -2.121 0.277 1.00 24.20 C ATOM 148 O ALA A 10 -0.385 -2.442 0.170 1.00 14.32 O ATOM 149 CB ALA A 10 2.350 -3.856 -0.744 1.00 50.32 C ATOM 0 H ALA A 10 3.792 -1.882 -0.553 1.00 23.14 H new ATOM 0 HA ALA A 10 1.255 -2.359 -1.789 1.00 74.12 H new ATOM 0 HB1 ALA A 10 1.530 -4.573 -0.779 1.00 50.32 H new ATOM 0 HB2 ALA A 10 3.028 -4.039 -1.578 1.00 50.32 H new ATOM 0 HB3 ALA A 10 2.891 -3.970 0.195 1.00 50.32 H new ATOM 155 N ALA A 11 1.314 -1.495 1.325 1.00 3.20 N ATOM 156 CA ALA A 11 0.486 -1.133 2.462 1.00 35.30 C ATOM 157 C ALA A 11 -0.682 -0.268 1.984 1.00 14.31 C ATOM 158 O ALA A 11 -1.814 -0.445 2.432 1.00 72.42 O ATOM 159 CB ALA A 11 1.344 -0.425 3.513 1.00 2.03 C ATOM 0 H ALA A 11 2.295 -1.230 1.410 1.00 3.20 H new ATOM 0 HA ALA A 11 0.066 -2.024 2.929 1.00 35.30 H new ATOM 0 HB1 ALA A 11 0.723 -0.153 4.367 1.00 2.03 H new ATOM 0 HB2 ALA A 11 2.141 -1.092 3.842 1.00 2.03 H new ATOM 0 HB3 ALA A 11 1.780 0.475 3.080 1.00 2.03 H new ATOM 165 N LEU A 12 -0.366 0.648 1.081 1.00 63.11 N ATOM 166 CA LEU A 12 -1.376 1.541 0.537 1.00 70.22 C ATOM 167 C LEU A 12 -2.019 0.889 -0.690 1.00 21.04 C ATOM 168 O LEU A 12 -3.195 1.113 -0.970 1.00 63.23 O ATOM 169 CB LEU A 12 -0.775 2.920 0.257 1.00 4.54 C ATOM 170 CG LEU A 12 -0.333 3.721 1.484 1.00 64.25 C ATOM 171 CD1 LEU A 12 -1.534 4.103 2.351 1.00 35.53 C ATOM 172 CD2 LEU A 12 0.729 2.961 2.279 1.00 75.33 C ATOM 0 H LEU A 12 0.574 0.792 0.712 1.00 63.11 H new ATOM 0 HA LEU A 12 -2.171 1.706 1.264 1.00 70.22 H new ATOM 0 HB2 LEU A 12 0.086 2.793 -0.399 1.00 4.54 H new ATOM 0 HB3 LEU A 12 -1.509 3.510 -0.292 1.00 4.54 H new ATOM 0 HG LEU A 12 0.124 4.649 1.141 1.00 64.25 H new ATOM 0 HD11 LEU A 12 -1.192 4.671 3.216 1.00 35.53 H new ATOM 0 HD12 LEU A 12 -2.225 4.711 1.767 1.00 35.53 H new ATOM 0 HD13 LEU A 12 -2.041 3.199 2.688 1.00 35.53 H new ATOM 0 HD21 LEU A 12 1.026 3.551 3.146 1.00 75.33 H new ATOM 0 HD22 LEU A 12 0.320 2.007 2.613 1.00 75.33 H new ATOM 0 HD23 LEU A 12 1.598 2.782 1.646 1.00 75.33 H new ATOM 184 N GLU A 13 -1.218 0.097 -1.387 1.00 71.25 N ATOM 185 CA GLU A 13 -1.694 -0.589 -2.577 1.00 22.32 C ATOM 186 C GLU A 13 -2.934 -1.422 -2.249 1.00 52.33 C ATOM 187 O GLU A 13 -3.876 -1.476 -3.037 1.00 44.34 O ATOM 188 CB GLU A 13 -0.593 -1.459 -3.186 1.00 53.42 C ATOM 189 CG GLU A 13 -0.805 -1.638 -4.690 1.00 61.45 C ATOM 190 CD GLU A 13 0.464 -1.281 -5.468 1.00 3.43 C ATOM 191 OE1 GLU A 13 1.446 -2.042 -5.333 1.00 54.31 O ATOM 192 OE2 GLU A 13 0.422 -0.254 -6.180 1.00 14.21 O ATOM 0 H GLU A 13 -0.243 -0.085 -1.151 1.00 71.25 H new ATOM 0 HA GLU A 13 -1.970 0.160 -3.319 1.00 22.32 H new ATOM 0 HB2 GLU A 13 0.379 -1.001 -3.004 1.00 53.42 H new ATOM 0 HB3 GLU A 13 -0.583 -2.434 -2.698 1.00 53.42 H new ATOM 0 HG2 GLU A 13 -1.087 -2.669 -4.901 1.00 61.45 H new ATOM 0 HG3 GLU A 13 -1.629 -1.007 -5.022 1.00 61.45 H new ATOM 199 N LYS A 14 -2.894 -2.051 -1.083 1.00 61.32 N ATOM 200 CA LYS A 14 -4.003 -2.879 -0.641 1.00 53.23 C ATOM 201 C LYS A 14 -5.200 -1.986 -0.308 1.00 15.21 C ATOM 202 O LYS A 14 -6.348 -2.420 -0.399 1.00 72.53 O ATOM 203 CB LYS A 14 -3.570 -3.782 0.516 1.00 72.51 C ATOM 204 CG LYS A 14 -3.441 -5.236 0.057 1.00 43.43 C ATOM 205 CD LYS A 14 -2.186 -5.886 0.641 1.00 54.02 C ATOM 206 CE LYS A 14 -2.527 -6.728 1.873 1.00 34.33 C ATOM 207 NZ LYS A 14 -1.427 -7.672 2.176 1.00 50.43 N ATOM 0 H LYS A 14 -2.111 -2.004 -0.431 1.00 61.32 H new ATOM 0 HA LYS A 14 -4.318 -3.551 -1.439 1.00 53.23 H new ATOM 0 HB2 LYS A 14 -2.616 -3.437 0.914 1.00 72.51 H new ATOM 0 HB3 LYS A 14 -4.297 -3.715 1.326 1.00 72.51 H new ATOM 0 HG2 LYS A 14 -4.323 -5.798 0.365 1.00 43.43 H new ATOM 0 HG3 LYS A 14 -3.402 -5.275 -1.032 1.00 43.43 H new ATOM 0 HD2 LYS A 14 -1.713 -6.514 -0.114 1.00 54.02 H new ATOM 0 HD3 LYS A 14 -1.465 -5.115 0.911 1.00 54.02 H new ATOM 0 HE2 LYS A 14 -2.701 -6.076 2.729 1.00 34.33 H new ATOM 0 HE3 LYS A 14 -3.451 -7.280 1.699 1.00 34.33 H new ATOM 0 HZ1 LYS A 14 -1.674 -8.236 3.014 1.00 50.43 H new ATOM 0 HZ2 LYS A 14 -1.280 -8.305 1.364 1.00 50.43 H new ATOM 0 HZ3 LYS A 14 -0.554 -7.139 2.362 1.00 50.43 H new ATOM 221 N GLU A 15 -4.892 -0.754 0.071 1.00 71.02 N ATOM 222 CA GLU A 15 -5.928 0.203 0.417 1.00 31.14 C ATOM 223 C GLU A 15 -6.650 0.684 -0.843 1.00 73.00 C ATOM 224 O GLU A 15 -7.878 0.678 -0.899 1.00 44.33 O ATOM 225 CB GLU A 15 -5.344 1.383 1.199 1.00 43.23 C ATOM 226 CG GLU A 15 -4.809 0.929 2.558 1.00 14.14 C ATOM 227 CD GLU A 15 -5.301 1.849 3.677 1.00 21.35 C ATOM 228 OE1 GLU A 15 -6.401 1.569 4.199 1.00 35.11 O ATOM 229 OE2 GLU A 15 -4.566 2.813 3.983 1.00 14.23 O ATOM 0 H GLU A 15 -3.939 -0.397 0.146 1.00 71.02 H new ATOM 0 HA GLU A 15 -6.654 -0.294 1.060 1.00 31.14 H new ATOM 0 HB2 GLU A 15 -4.541 1.843 0.623 1.00 43.23 H new ATOM 0 HB3 GLU A 15 -6.111 2.144 1.342 1.00 43.23 H new ATOM 0 HG2 GLU A 15 -5.130 -0.094 2.756 1.00 14.14 H new ATOM 0 HG3 GLU A 15 -3.719 0.923 2.540 1.00 14.14 H new ATOM 236 N ILE A 16 -5.855 1.090 -1.823 1.00 14.53 N ATOM 237 CA ILE A 16 -6.404 1.573 -3.079 1.00 30.32 C ATOM 238 C ILE A 16 -6.991 0.396 -3.860 1.00 2.11 C ATOM 239 O ILE A 16 -7.920 0.571 -4.647 1.00 11.13 O ATOM 240 CB ILE A 16 -5.347 2.361 -3.857 1.00 50.21 C ATOM 241 CG1 ILE A 16 -4.217 1.444 -4.328 1.00 31.32 C ATOM 242 CG2 ILE A 16 -4.826 3.539 -3.032 1.00 74.53 C ATOM 243 CD1 ILE A 16 -3.935 1.643 -5.819 1.00 11.22 C ATOM 0 H ILE A 16 -4.836 1.094 -1.773 1.00 14.53 H new ATOM 0 HA ILE A 16 -7.219 2.272 -2.895 1.00 30.32 H new ATOM 0 HB ILE A 16 -5.816 2.776 -4.749 1.00 50.21 H new ATOM 0 HG12 ILE A 16 -3.314 1.649 -3.753 1.00 31.32 H new ATOM 0 HG13 ILE A 16 -4.485 0.404 -4.141 1.00 31.32 H new ATOM 0 HG21 ILE A 16 -4.076 4.083 -3.607 1.00 74.53 H new ATOM 0 HG22 ILE A 16 -5.652 4.207 -2.790 1.00 74.53 H new ATOM 0 HG23 ILE A 16 -4.377 3.168 -2.111 1.00 74.53 H new ATOM 0 HD11 ILE A 16 -3.128 0.979 -6.128 1.00 11.22 H new ATOM 0 HD12 ILE A 16 -4.833 1.414 -6.393 1.00 11.22 H new ATOM 0 HD13 ILE A 16 -3.643 2.678 -5.999 1.00 11.22 H new ATOM 255 N ALA A 17 -6.427 -0.777 -3.614 1.00 72.32 N ATOM 256 CA ALA A 17 -6.883 -1.983 -4.285 1.00 2.24 C ATOM 257 C ALA A 17 -8.337 -2.258 -3.896 1.00 4.25 C ATOM 258 O ALA A 17 -9.061 -2.934 -4.626 1.00 13.03 O ATOM 259 CB ALA A 17 -5.955 -3.146 -3.931 1.00 14.00 C ATOM 0 H ALA A 17 -5.658 -0.918 -2.959 1.00 72.32 H new ATOM 0 HA ALA A 17 -6.849 -1.857 -5.367 1.00 2.24 H new ATOM 0 HB1 ALA A 17 -6.297 -4.050 -4.434 1.00 14.00 H new ATOM 0 HB2 ALA A 17 -4.940 -2.913 -4.253 1.00 14.00 H new ATOM 0 HB3 ALA A 17 -5.966 -3.305 -2.853 1.00 14.00 H new ATOM 265 N ALA A 18 -8.721 -1.718 -2.749 1.00 3.21 N ATOM 266 CA ALA A 18 -10.076 -1.896 -2.255 1.00 42.14 C ATOM 267 C ALA A 18 -11.011 -0.927 -2.981 1.00 51.41 C ATOM 268 O ALA A 18 -12.051 -1.332 -3.498 1.00 10.33 O ATOM 269 CB ALA A 18 -10.097 -1.701 -0.737 1.00 24.23 C ATOM 0 H ALA A 18 -8.118 -1.157 -2.147 1.00 3.21 H new ATOM 0 HA ALA A 18 -10.428 -2.907 -2.458 1.00 42.14 H new ATOM 0 HB1 ALA A 18 -11.114 -1.835 -0.367 1.00 24.23 H new ATOM 0 HB2 ALA A 18 -9.441 -2.433 -0.267 1.00 24.23 H new ATOM 0 HB3 ALA A 18 -9.752 -0.696 -0.494 1.00 24.23 H new ATOM 275 N LEU A 19 -10.608 0.335 -2.995 1.00 22.23 N ATOM 276 CA LEU A 19 -11.396 1.366 -3.649 1.00 23.20 C ATOM 277 C LEU A 19 -11.605 0.988 -5.117 1.00 60.53 C ATOM 278 O LEU A 19 -12.705 1.129 -5.647 1.00 44.05 O ATOM 279 CB LEU A 19 -10.751 2.739 -3.453 1.00 74.11 C ATOM 280 CG LEU A 19 -11.165 3.823 -4.450 1.00 43.20 C ATOM 281 CD1 LEU A 19 -11.809 5.011 -3.732 1.00 54.20 C ATOM 282 CD2 LEU A 19 -9.981 4.251 -5.319 1.00 14.25 C ATOM 0 H LEU A 19 -9.745 0.667 -2.564 1.00 22.23 H new ATOM 0 HA LEU A 19 -12.384 1.436 -3.194 1.00 23.20 H new ATOM 0 HB2 LEU A 19 -10.986 3.089 -2.448 1.00 74.11 H new ATOM 0 HB3 LEU A 19 -9.669 2.621 -3.504 1.00 74.11 H new ATOM 0 HG LEU A 19 -11.918 3.403 -5.117 1.00 43.20 H new ATOM 0 HD11 LEU A 19 -12.094 5.767 -4.463 1.00 54.20 H new ATOM 0 HD12 LEU A 19 -12.695 4.674 -3.194 1.00 54.20 H new ATOM 0 HD13 LEU A 19 -11.097 5.439 -3.026 1.00 54.20 H new ATOM 0 HD21 LEU A 19 -10.303 5.022 -6.019 1.00 14.25 H new ATOM 0 HD22 LEU A 19 -9.188 4.645 -4.684 1.00 14.25 H new ATOM 0 HD23 LEU A 19 -9.607 3.391 -5.874 1.00 14.25 H new ATOM 294 N GLU A 20 -10.530 0.516 -5.732 1.00 20.33 N ATOM 295 CA GLU A 20 -10.581 0.117 -7.128 1.00 24.11 C ATOM 296 C GLU A 20 -11.654 -0.954 -7.335 1.00 13.33 C ATOM 297 O GLU A 20 -12.496 -0.830 -8.223 1.00 43.24 O ATOM 298 CB GLU A 20 -9.215 -0.376 -7.608 1.00 42.32 C ATOM 299 CG GLU A 20 -9.229 -0.650 -9.113 1.00 75.20 C ATOM 300 CD GLU A 20 -8.128 0.138 -9.824 1.00 72.31 C ATOM 301 OE1 GLU A 20 -8.192 1.386 -9.763 1.00 51.44 O ATOM 302 OE2 GLU A 20 -7.246 -0.523 -10.414 1.00 52.51 O ATOM 0 H GLU A 20 -9.619 0.401 -5.289 1.00 20.33 H new ATOM 0 HA GLU A 20 -10.846 0.989 -7.725 1.00 24.11 H new ATOM 0 HB2 GLU A 20 -8.454 0.369 -7.378 1.00 42.32 H new ATOM 0 HB3 GLU A 20 -8.943 -1.285 -7.072 1.00 42.32 H new ATOM 0 HG2 GLU A 20 -9.092 -1.716 -9.293 1.00 75.20 H new ATOM 0 HG3 GLU A 20 -10.200 -0.379 -9.527 1.00 75.20 H new ATOM 309 N LYS A 21 -11.590 -1.980 -6.500 1.00 60.24 N ATOM 310 CA LYS A 21 -12.545 -3.072 -6.581 1.00 14.32 C ATOM 311 C LYS A 21 -12.716 -3.698 -5.194 1.00 21.42 C ATOM 312 O LYS A 21 -11.767 -3.756 -4.414 1.00 33.31 O ATOM 313 CB LYS A 21 -12.126 -4.073 -7.659 1.00 21.51 C ATOM 314 CG LYS A 21 -10.802 -4.748 -7.296 1.00 23.50 C ATOM 315 CD LYS A 21 -11.041 -6.024 -6.487 1.00 74.34 C ATOM 316 CE LYS A 21 -9.753 -6.841 -6.359 1.00 3.13 C ATOM 317 NZ LYS A 21 -9.633 -7.411 -4.998 1.00 3.13 N ATOM 0 H LYS A 21 -10.891 -2.078 -5.763 1.00 60.24 H new ATOM 0 HA LYS A 21 -13.523 -2.700 -6.887 1.00 14.32 H new ATOM 0 HB2 LYS A 21 -12.902 -4.829 -7.780 1.00 21.51 H new ATOM 0 HB3 LYS A 21 -12.027 -3.562 -8.616 1.00 21.51 H new ATOM 0 HG2 LYS A 21 -10.251 -4.988 -8.205 1.00 23.50 H new ATOM 0 HG3 LYS A 21 -10.184 -4.059 -6.721 1.00 23.50 H new ATOM 0 HD2 LYS A 21 -11.412 -5.766 -5.495 1.00 74.34 H new ATOM 0 HD3 LYS A 21 -11.811 -6.626 -6.969 1.00 74.34 H new ATOM 0 HE2 LYS A 21 -9.749 -7.643 -7.097 1.00 3.13 H new ATOM 0 HE3 LYS A 21 -8.891 -6.208 -6.572 1.00 3.13 H new ATOM 0 HZ1 LYS A 21 -8.754 -7.962 -4.929 1.00 3.13 H new ATOM 0 HZ2 LYS A 21 -9.615 -6.641 -4.299 1.00 3.13 H new ATOM 0 HZ3 LYS A 21 -10.446 -8.031 -4.808 1.00 3.13 H new TER 331 LYS A 21 ATOM 332 N LYS B 1 14.133 3.567 -4.528 1.00 70.50 N ATOM 333 CA LYS B 1 14.896 4.418 -3.630 1.00 54.12 C ATOM 334 C LYS B 1 14.009 4.838 -2.456 1.00 43.13 C ATOM 335 O LYS B 1 12.845 5.186 -2.647 1.00 24.25 O ATOM 336 CB LYS B 1 15.505 5.595 -4.393 1.00 10.12 C ATOM 337 CG LYS B 1 16.965 5.813 -3.991 1.00 15.22 C ATOM 338 CD LYS B 1 17.507 7.117 -4.581 1.00 43.21 C ATOM 339 CE LYS B 1 17.874 8.108 -3.476 1.00 2.40 C ATOM 340 NZ LYS B 1 18.039 9.469 -4.034 1.00 71.30 N ATOM 0 H1 LYS B 1 14.778 2.918 -5.023 1.00 70.50 H new ATOM 0 H2 LYS B 1 13.441 3.016 -3.980 1.00 70.50 H new ATOM 0 H3 LYS B 1 13.633 4.156 -5.224 1.00 70.50 H new ATOM 0 HA LYS B 1 15.740 3.870 -3.212 1.00 54.12 H new ATOM 0 HB2 LYS B 1 15.443 5.409 -5.465 1.00 10.12 H new ATOM 0 HB3 LYS B 1 14.930 6.499 -4.193 1.00 10.12 H new ATOM 0 HG2 LYS B 1 17.047 5.840 -2.904 1.00 15.22 H new ATOM 0 HG3 LYS B 1 17.570 4.974 -4.336 1.00 15.22 H new ATOM 0 HD2 LYS B 1 18.385 6.907 -5.192 1.00 43.21 H new ATOM 0 HD3 LYS B 1 16.760 7.561 -5.239 1.00 43.21 H new ATOM 0 HE2 LYS B 1 17.097 8.114 -2.712 1.00 2.40 H new ATOM 0 HE3 LYS B 1 18.797 7.794 -2.989 1.00 2.40 H new ATOM 0 HZ1 LYS B 1 18.288 10.129 -3.270 1.00 71.30 H new ATOM 0 HZ2 LYS B 1 18.796 9.463 -4.747 1.00 71.30 H new ATOM 0 HZ3 LYS B 1 17.149 9.773 -4.478 1.00 71.30 H new ATOM 354 N ILE B 2 14.593 4.792 -1.268 1.00 10.32 N ATOM 355 CA ILE B 2 13.869 5.164 -0.063 1.00 24.54 C ATOM 356 C ILE B 2 13.139 6.488 -0.301 1.00 31.13 C ATOM 357 O ILE B 2 12.010 6.668 0.152 1.00 73.10 O ATOM 358 CB ILE B 2 14.812 5.189 1.141 1.00 13.54 C ATOM 359 CG1 ILE B 2 15.864 6.289 0.991 1.00 33.05 C ATOM 360 CG2 ILE B 2 15.447 3.816 1.370 1.00 42.22 C ATOM 361 CD1 ILE B 2 15.403 7.584 1.664 1.00 20.43 C ATOM 0 H ILE B 2 15.559 4.503 -1.113 1.00 10.32 H new ATOM 0 HA ILE B 2 13.109 4.418 0.172 1.00 24.54 H new ATOM 0 HB ILE B 2 14.225 5.424 2.029 1.00 13.54 H new ATOM 0 HG12 ILE B 2 16.805 5.960 1.433 1.00 33.05 H new ATOM 0 HG13 ILE B 2 16.055 6.473 -0.066 1.00 33.05 H new ATOM 0 HG21 ILE B 2 16.113 3.862 2.232 1.00 42.22 H new ATOM 0 HG22 ILE B 2 14.665 3.080 1.555 1.00 42.22 H new ATOM 0 HG23 ILE B 2 16.016 3.527 0.487 1.00 42.22 H new ATOM 0 HD11 ILE B 2 16.169 8.350 1.543 1.00 20.43 H new ATOM 0 HD12 ILE B 2 14.475 7.923 1.204 1.00 20.43 H new ATOM 0 HD13 ILE B 2 15.236 7.403 2.726 1.00 20.43 H new ATOM 373 N ALA B 3 13.814 7.380 -1.010 1.00 65.23 N ATOM 374 CA ALA B 3 13.244 8.682 -1.313 1.00 73.03 C ATOM 375 C ALA B 3 12.027 8.502 -2.222 1.00 53.41 C ATOM 376 O ALA B 3 11.009 9.169 -2.041 1.00 63.22 O ATOM 377 CB ALA B 3 14.315 9.574 -1.944 1.00 14.42 C ATOM 0 H ALA B 3 14.751 7.227 -1.384 1.00 65.23 H new ATOM 0 HA ALA B 3 12.905 9.174 -0.401 1.00 73.03 H new ATOM 0 HB1 ALA B 3 13.888 10.551 -2.171 1.00 14.42 H new ATOM 0 HB2 ALA B 3 15.145 9.694 -1.248 1.00 14.42 H new ATOM 0 HB3 ALA B 3 14.677 9.113 -2.863 1.00 14.42 H new ATOM 383 N ALA B 4 12.171 7.597 -3.178 1.00 62.20 N ATOM 384 CA ALA B 4 11.095 7.320 -4.116 1.00 53.21 C ATOM 385 C ALA B 4 9.916 6.699 -3.363 1.00 64.42 C ATOM 386 O ALA B 4 8.760 6.954 -3.696 1.00 54.42 O ATOM 387 CB ALA B 4 11.614 6.417 -5.236 1.00 52.34 C ATOM 0 H ALA B 4 13.016 7.045 -3.324 1.00 62.20 H new ATOM 0 HA ALA B 4 10.742 8.241 -4.579 1.00 53.21 H new ATOM 0 HB1 ALA B 4 10.807 6.209 -5.939 1.00 52.34 H new ATOM 0 HB2 ALA B 4 12.430 6.917 -5.757 1.00 52.34 H new ATOM 0 HB3 ALA B 4 11.975 5.480 -4.811 1.00 52.34 H new ATOM 393 N LEU B 5 10.251 5.896 -2.365 1.00 15.50 N ATOM 394 CA LEU B 5 9.235 5.236 -1.562 1.00 43.43 C ATOM 395 C LEU B 5 8.313 6.291 -0.947 1.00 40.51 C ATOM 396 O LEU B 5 7.092 6.203 -1.071 1.00 30.41 O ATOM 397 CB LEU B 5 9.883 4.308 -0.533 1.00 11.05 C ATOM 398 CG LEU B 5 8.976 3.829 0.603 1.00 45.21 C ATOM 399 CD1 LEU B 5 8.733 4.945 1.621 1.00 65.31 C ATOM 400 CD2 LEU B 5 7.667 3.258 0.054 1.00 12.53 C ATOM 0 H LEU B 5 11.212 5.687 -2.093 1.00 15.50 H new ATOM 0 HA LEU B 5 8.613 4.594 -2.186 1.00 43.43 H new ATOM 0 HB2 LEU B 5 10.271 3.433 -1.055 1.00 11.05 H new ATOM 0 HB3 LEU B 5 10.738 4.823 -0.096 1.00 11.05 H new ATOM 0 HG LEU B 5 9.485 3.021 1.129 1.00 45.21 H new ATOM 0 HD11 LEU B 5 8.086 4.577 2.417 1.00 65.31 H new ATOM 0 HD12 LEU B 5 9.685 5.264 2.046 1.00 65.31 H new ATOM 0 HD13 LEU B 5 8.255 5.791 1.127 1.00 65.31 H new ATOM 0 HD21 LEU B 5 7.040 2.925 0.881 1.00 12.53 H new ATOM 0 HD22 LEU B 5 7.143 4.029 -0.511 1.00 12.53 H new ATOM 0 HD23 LEU B 5 7.884 2.413 -0.600 1.00 12.53 H new ATOM 412 N LYS B 6 8.933 7.264 -0.295 1.00 1.33 N ATOM 413 CA LYS B 6 8.183 8.334 0.340 1.00 4.12 C ATOM 414 C LYS B 6 7.208 8.940 -0.672 1.00 73.44 C ATOM 415 O LYS B 6 6.103 9.341 -0.311 1.00 71.52 O ATOM 416 CB LYS B 6 9.135 9.357 0.965 1.00 44.44 C ATOM 417 CG LYS B 6 8.379 10.317 1.885 1.00 11.12 C ATOM 418 CD LYS B 6 9.262 10.767 3.052 1.00 52.32 C ATOM 419 CE LYS B 6 9.781 12.189 2.831 1.00 24.30 C ATOM 420 NZ LYS B 6 9.575 13.010 4.044 1.00 33.31 N ATOM 0 H LYS B 6 9.946 7.334 -0.193 1.00 1.33 H new ATOM 0 HA LYS B 6 7.585 7.943 1.163 1.00 4.12 H new ATOM 0 HB2 LYS B 6 9.910 8.840 1.531 1.00 44.44 H new ATOM 0 HB3 LYS B 6 9.637 9.921 0.178 1.00 44.44 H new ATOM 0 HG2 LYS B 6 8.049 11.187 1.317 1.00 11.12 H new ATOM 0 HG3 LYS B 6 7.483 9.829 2.269 1.00 11.12 H new ATOM 0 HD2 LYS B 6 8.693 10.724 3.981 1.00 52.32 H new ATOM 0 HD3 LYS B 6 10.103 10.082 3.161 1.00 52.32 H new ATOM 0 HE2 LYS B 6 10.841 12.161 2.580 1.00 24.30 H new ATOM 0 HE3 LYS B 6 9.265 12.643 1.985 1.00 24.30 H new ATOM 0 HZ1 LYS B 6 9.933 13.972 3.877 1.00 33.31 H new ATOM 0 HZ2 LYS B 6 8.560 13.052 4.267 1.00 33.31 H new ATOM 0 HZ3 LYS B 6 10.087 12.584 4.843 1.00 33.31 H new ATOM 434 N GLU B 7 7.654 8.986 -1.920 1.00 14.44 N ATOM 435 CA GLU B 7 6.835 9.536 -2.987 1.00 15.20 C ATOM 436 C GLU B 7 5.741 8.542 -3.381 1.00 41.45 C ATOM 437 O GLU B 7 4.643 8.942 -3.767 1.00 64.41 O ATOM 438 CB GLU B 7 7.692 9.916 -4.195 1.00 23.24 C ATOM 439 CG GLU B 7 7.337 11.316 -4.700 1.00 64.25 C ATOM 440 CD GLU B 7 7.943 12.394 -3.800 1.00 11.40 C ATOM 441 OE1 GLU B 7 7.288 12.720 -2.786 1.00 4.52 O ATOM 442 OE2 GLU B 7 9.046 12.867 -4.145 1.00 31.45 O ATOM 0 H GLU B 7 8.571 8.652 -2.215 1.00 14.44 H new ATOM 0 HA GLU B 7 6.358 10.445 -2.622 1.00 15.20 H new ATOM 0 HB2 GLU B 7 8.747 9.880 -3.923 1.00 23.24 H new ATOM 0 HB3 GLU B 7 7.544 9.189 -4.994 1.00 23.24 H new ATOM 0 HG2 GLU B 7 7.701 11.442 -5.720 1.00 64.25 H new ATOM 0 HG3 GLU B 7 6.254 11.431 -4.732 1.00 64.25 H new ATOM 449 N LYS B 8 6.077 7.265 -3.270 1.00 41.31 N ATOM 450 CA LYS B 8 5.136 6.211 -3.610 1.00 63.44 C ATOM 451 C LYS B 8 3.972 6.232 -2.619 1.00 75.40 C ATOM 452 O LYS B 8 2.813 6.315 -3.019 1.00 3.42 O ATOM 453 CB LYS B 8 5.851 4.861 -3.692 1.00 74.23 C ATOM 454 CG LYS B 8 6.242 4.532 -5.134 1.00 43.30 C ATOM 455 CD LYS B 8 7.500 5.297 -5.550 1.00 51.42 C ATOM 456 CE LYS B 8 7.910 4.941 -6.980 1.00 31.25 C ATOM 457 NZ LYS B 8 9.288 4.402 -7.005 1.00 1.01 N ATOM 0 H LYS B 8 6.988 6.936 -2.949 1.00 41.31 H new ATOM 0 HA LYS B 8 4.714 6.382 -4.600 1.00 63.44 H new ATOM 0 HB2 LYS B 8 6.743 4.879 -3.065 1.00 74.23 H new ATOM 0 HB3 LYS B 8 5.202 4.078 -3.300 1.00 74.23 H new ATOM 0 HG2 LYS B 8 6.415 3.460 -5.232 1.00 43.30 H new ATOM 0 HG3 LYS B 8 5.420 4.785 -5.804 1.00 43.30 H new ATOM 0 HD2 LYS B 8 7.319 6.369 -5.476 1.00 51.42 H new ATOM 0 HD3 LYS B 8 8.315 5.063 -4.865 1.00 51.42 H new ATOM 0 HE2 LYS B 8 7.218 4.206 -7.391 1.00 31.25 H new ATOM 0 HE3 LYS B 8 7.848 5.826 -7.613 1.00 31.25 H new ATOM 0 HZ1 LYS B 8 9.882 4.996 -7.618 1.00 1.01 H new ATOM 0 HZ2 LYS B 8 9.678 4.401 -6.041 1.00 1.01 H new ATOM 0 HZ3 LYS B 8 9.274 3.430 -7.373 1.00 1.01 H new ATOM 471 N ILE B 9 4.322 6.156 -1.343 1.00 74.53 N ATOM 472 CA ILE B 9 3.320 6.166 -0.290 1.00 61.33 C ATOM 473 C ILE B 9 2.579 7.503 -0.309 1.00 25.53 C ATOM 474 O ILE B 9 1.389 7.562 -0.008 1.00 3.51 O ATOM 475 CB ILE B 9 3.960 5.836 1.060 1.00 53.30 C ATOM 476 CG1 ILE B 9 4.999 6.890 1.446 1.00 15.34 C ATOM 477 CG2 ILE B 9 4.549 4.424 1.058 1.00 61.41 C ATOM 478 CD1 ILE B 9 5.422 6.733 2.910 1.00 45.53 C ATOM 0 H ILE B 9 5.285 6.087 -1.015 1.00 74.53 H new ATOM 0 HA ILE B 9 2.577 5.388 -0.464 1.00 61.33 H new ATOM 0 HB ILE B 9 3.181 5.858 1.822 1.00 53.30 H new ATOM 0 HG12 ILE B 9 5.872 6.799 0.800 1.00 15.34 H new ATOM 0 HG13 ILE B 9 4.587 7.887 1.287 1.00 15.34 H new ATOM 0 HG21 ILE B 9 4.997 4.215 2.029 1.00 61.41 H new ATOM 0 HG22 ILE B 9 3.758 3.700 0.860 1.00 61.41 H new ATOM 0 HG23 ILE B 9 5.312 4.349 0.283 1.00 61.41 H new ATOM 0 HD11 ILE B 9 6.161 7.494 3.159 1.00 45.53 H new ATOM 0 HD12 ILE B 9 4.551 6.849 3.555 1.00 45.53 H new ATOM 0 HD13 ILE B 9 5.855 5.744 3.059 1.00 45.53 H new ATOM 490 N ALA B 10 3.315 8.546 -0.667 1.00 23.20 N ATOM 491 CA ALA B 10 2.741 9.880 -0.730 1.00 71.32 C ATOM 492 C ALA B 10 1.746 9.949 -1.890 1.00 32.13 C ATOM 493 O ALA B 10 0.807 10.743 -1.859 1.00 43.34 O ATOM 494 CB ALA B 10 3.864 10.911 -0.862 1.00 4.34 C ATOM 0 H ALA B 10 4.303 8.494 -0.916 1.00 23.20 H new ATOM 0 HA ALA B 10 2.194 10.107 0.185 1.00 71.32 H new ATOM 0 HB1 ALA B 10 3.435 11.912 -0.909 1.00 4.34 H new ATOM 0 HB2 ALA B 10 4.526 10.840 0.001 1.00 4.34 H new ATOM 0 HB3 ALA B 10 4.432 10.716 -1.772 1.00 4.34 H new ATOM 500 N ALA B 11 1.986 9.106 -2.884 1.00 13.23 N ATOM 501 CA ALA B 11 1.121 9.061 -4.051 1.00 22.53 C ATOM 502 C ALA B 11 -0.178 8.340 -3.691 1.00 33.04 C ATOM 503 O ALA B 11 -1.267 8.833 -3.980 1.00 35.03 O ATOM 504 CB ALA B 11 1.861 8.388 -5.208 1.00 64.31 C ATOM 0 H ALA B 11 2.766 8.449 -2.905 1.00 13.23 H new ATOM 0 HA ALA B 11 0.859 10.069 -4.374 1.00 22.53 H new ATOM 0 HB1 ALA B 11 1.213 8.354 -6.084 1.00 64.31 H new ATOM 0 HB2 ALA B 11 2.761 8.956 -5.444 1.00 64.31 H new ATOM 0 HB3 ALA B 11 2.138 7.373 -4.922 1.00 64.31 H new ATOM 510 N LEU B 12 -0.021 7.183 -3.066 1.00 51.42 N ATOM 511 CA LEU B 12 -1.170 6.387 -2.663 1.00 32.51 C ATOM 512 C LEU B 12 -1.936 7.126 -1.565 1.00 33.14 C ATOM 513 O LEU B 12 -3.152 6.983 -1.446 1.00 31.43 O ATOM 514 CB LEU B 12 -0.731 4.977 -2.265 1.00 52.32 C ATOM 515 CG LEU B 12 0.156 4.241 -3.271 1.00 44.03 C ATOM 516 CD1 LEU B 12 1.181 3.358 -2.556 1.00 14.02 C ATOM 517 CD2 LEU B 12 -0.689 3.445 -4.268 1.00 54.11 C ATOM 0 H LEU B 12 0.884 6.777 -2.828 1.00 51.42 H new ATOM 0 HA LEU B 12 -1.857 6.258 -3.499 1.00 32.51 H new ATOM 0 HB2 LEU B 12 -0.197 5.038 -1.317 1.00 52.32 H new ATOM 0 HB3 LEU B 12 -1.623 4.376 -2.090 1.00 52.32 H new ATOM 0 HG LEU B 12 0.713 4.984 -3.842 1.00 44.03 H new ATOM 0 HD11 LEU B 12 1.798 2.846 -3.294 1.00 14.02 H new ATOM 0 HD12 LEU B 12 1.814 3.977 -1.920 1.00 14.02 H new ATOM 0 HD13 LEU B 12 0.662 2.621 -1.944 1.00 14.02 H new ATOM 0 HD21 LEU B 12 -0.034 2.932 -4.972 1.00 54.11 H new ATOM 0 HD22 LEU B 12 -1.291 2.712 -3.731 1.00 54.11 H new ATOM 0 HD23 LEU B 12 -1.345 4.124 -4.812 1.00 54.11 H new ATOM 529 N LYS B 13 -1.192 7.901 -0.787 1.00 4.35 N ATOM 530 CA LYS B 13 -1.788 8.663 0.298 1.00 32.33 C ATOM 531 C LYS B 13 -2.883 9.572 -0.263 1.00 31.12 C ATOM 532 O LYS B 13 -3.850 9.885 0.430 1.00 22.40 O ATOM 533 CB LYS B 13 -0.707 9.414 1.080 1.00 55.34 C ATOM 534 CG LYS B 13 -0.245 8.602 2.291 1.00 54.33 C ATOM 535 CD LYS B 13 0.210 9.521 3.427 1.00 43.51 C ATOM 536 CE LYS B 13 -0.020 8.865 4.789 1.00 52.53 C ATOM 537 NZ LYS B 13 0.379 9.781 5.881 1.00 3.21 N ATOM 0 H LYS B 13 -0.184 8.017 -0.887 1.00 4.35 H new ATOM 0 HA LYS B 13 -2.265 7.995 1.016 1.00 32.33 H new ATOM 0 HB2 LYS B 13 0.143 9.618 0.429 1.00 55.34 H new ATOM 0 HB3 LYS B 13 -1.095 10.378 1.410 1.00 55.34 H new ATOM 0 HG2 LYS B 13 -1.059 7.965 2.638 1.00 54.33 H new ATOM 0 HG3 LYS B 13 0.574 7.944 2.001 1.00 54.33 H new ATOM 0 HD2 LYS B 13 1.267 9.757 3.307 1.00 43.51 H new ATOM 0 HD3 LYS B 13 -0.335 10.464 3.377 1.00 43.51 H new ATOM 0 HE2 LYS B 13 -1.071 8.597 4.897 1.00 52.53 H new ATOM 0 HE3 LYS B 13 0.553 7.940 4.855 1.00 52.53 H new ATOM 0 HZ1 LYS B 13 0.216 9.319 6.798 1.00 3.21 H new ATOM 0 HZ2 LYS B 13 1.388 10.016 5.786 1.00 3.21 H new ATOM 0 HZ3 LYS B 13 -0.186 10.652 5.827 1.00 3.21 H new ATOM 551 N GLU B 14 -2.696 9.969 -1.514 1.00 34.01 N ATOM 552 CA GLU B 14 -3.656 10.835 -2.175 1.00 22.44 C ATOM 553 C GLU B 14 -4.893 10.037 -2.591 1.00 53.25 C ATOM 554 O GLU B 14 -5.998 10.575 -2.634 1.00 60.11 O ATOM 555 CB GLU B 14 -3.024 11.534 -3.381 1.00 14.43 C ATOM 556 CG GLU B 14 -2.051 12.628 -2.933 1.00 42.45 C ATOM 557 CD GLU B 14 -2.533 14.008 -3.384 1.00 54.21 C ATOM 558 OE1 GLU B 14 -2.946 14.110 -4.559 1.00 74.34 O ATOM 559 OE2 GLU B 14 -2.477 14.930 -2.542 1.00 4.35 O ATOM 0 H GLU B 14 -1.894 9.706 -2.086 1.00 34.01 H new ATOM 0 HA GLU B 14 -3.966 11.606 -1.470 1.00 22.44 H new ATOM 0 HB2 GLU B 14 -2.498 10.803 -3.995 1.00 14.43 H new ATOM 0 HB3 GLU B 14 -3.805 11.970 -4.004 1.00 14.43 H new ATOM 0 HG2 GLU B 14 -1.953 12.610 -1.848 1.00 42.45 H new ATOM 0 HG3 GLU B 14 -1.062 12.431 -3.346 1.00 42.45 H new ATOM 566 N LYS B 15 -4.666 8.766 -2.886 1.00 61.14 N ATOM 567 CA LYS B 15 -5.748 7.887 -3.297 1.00 21.43 C ATOM 568 C LYS B 15 -6.588 7.513 -2.074 1.00 74.21 C ATOM 569 O LYS B 15 -7.802 7.707 -2.067 1.00 24.01 O ATOM 570 CB LYS B 15 -5.198 6.679 -4.058 1.00 10.32 C ATOM 571 CG LYS B 15 -5.148 6.954 -5.562 1.00 43.21 C ATOM 572 CD LYS B 15 -4.047 6.132 -6.234 1.00 13.14 C ATOM 573 CE LYS B 15 -3.956 6.454 -7.727 1.00 64.31 C ATOM 574 NZ LYS B 15 -2.547 6.420 -8.180 1.00 40.52 N ATOM 0 H LYS B 15 -3.748 8.323 -2.849 1.00 61.14 H new ATOM 0 HA LYS B 15 -6.410 8.399 -3.995 1.00 21.43 H new ATOM 0 HB2 LYS B 15 -4.198 6.441 -3.695 1.00 10.32 H new ATOM 0 HB3 LYS B 15 -5.824 5.808 -3.865 1.00 10.32 H new ATOM 0 HG2 LYS B 15 -6.112 6.714 -6.011 1.00 43.21 H new ATOM 0 HG3 LYS B 15 -4.971 8.016 -5.735 1.00 43.21 H new ATOM 0 HD2 LYS B 15 -3.090 6.339 -5.755 1.00 13.14 H new ATOM 0 HD3 LYS B 15 -4.248 5.069 -6.099 1.00 13.14 H new ATOM 0 HE2 LYS B 15 -4.545 5.735 -8.297 1.00 64.31 H new ATOM 0 HE3 LYS B 15 -4.382 7.439 -7.919 1.00 64.31 H new ATOM 0 HZ1 LYS B 15 -2.503 6.641 -9.195 1.00 40.52 H new ATOM 0 HZ2 LYS B 15 -1.995 7.123 -7.649 1.00 40.52 H new ATOM 0 HZ3 LYS B 15 -2.152 5.472 -8.014 1.00 40.52 H new ATOM 588 N ILE B 16 -5.907 6.984 -1.068 1.00 51.05 N ATOM 589 CA ILE B 16 -6.575 6.581 0.158 1.00 2.31 C ATOM 590 C ILE B 16 -7.309 7.785 0.753 1.00 72.04 C ATOM 591 O ILE B 16 -8.355 7.630 1.381 1.00 22.50 O ATOM 592 CB ILE B 16 -5.581 5.930 1.121 1.00 20.34 C ATOM 593 CG1 ILE B 16 -4.537 6.941 1.598 1.00 33.41 C ATOM 594 CG2 ILE B 16 -4.936 4.695 0.490 1.00 55.13 C ATOM 595 CD1 ILE B 16 -5.062 7.757 2.780 1.00 14.44 C ATOM 0 H ILE B 16 -4.899 6.825 -1.077 1.00 51.05 H new ATOM 0 HA ILE B 16 -7.327 5.820 -0.050 1.00 2.31 H new ATOM 0 HB ILE B 16 -6.129 5.594 2.001 1.00 20.34 H new ATOM 0 HG12 ILE B 16 -3.626 6.418 1.889 1.00 33.41 H new ATOM 0 HG13 ILE B 16 -4.273 7.610 0.779 1.00 33.41 H new ATOM 0 HG21 ILE B 16 -4.234 4.251 1.195 1.00 55.13 H new ATOM 0 HG22 ILE B 16 -5.709 3.968 0.241 1.00 55.13 H new ATOM 0 HG23 ILE B 16 -4.405 4.985 -0.417 1.00 55.13 H new ATOM 0 HD11 ILE B 16 -4.300 8.468 3.099 1.00 14.44 H new ATOM 0 HD12 ILE B 16 -5.959 8.298 2.479 1.00 14.44 H new ATOM 0 HD13 ILE B 16 -5.302 7.088 3.606 1.00 14.44 H new ATOM 607 N ALA B 17 -6.731 8.957 0.534 1.00 20.42 N ATOM 608 CA ALA B 17 -7.317 10.187 1.040 1.00 55.20 C ATOM 609 C ALA B 17 -8.677 10.410 0.375 1.00 32.53 C ATOM 610 O ALA B 17 -9.542 11.081 0.934 1.00 23.54 O ATOM 611 CB ALA B 17 -6.352 11.349 0.800 1.00 14.12 C ATOM 0 H ALA B 17 -5.863 9.081 0.013 1.00 20.42 H new ATOM 0 HA ALA B 17 -7.483 10.119 2.115 1.00 55.20 H new ATOM 0 HB1 ALA B 17 -6.792 12.271 1.180 1.00 14.12 H new ATOM 0 HB2 ALA B 17 -5.413 11.155 1.318 1.00 14.12 H new ATOM 0 HB3 ALA B 17 -6.163 11.450 -0.269 1.00 14.12 H new ATOM 617 N ALA B 18 -8.821 9.835 -0.809 1.00 3.10 N ATOM 618 CA ALA B 18 -10.061 9.963 -1.557 1.00 0.22 C ATOM 619 C ALA B 18 -11.119 9.043 -0.943 1.00 3.11 C ATOM 620 O ALA B 18 -12.226 9.484 -0.637 1.00 14.32 O ATOM 621 CB ALA B 18 -9.802 9.650 -3.032 1.00 1.22 C ATOM 0 H ALA B 18 -8.100 9.279 -1.270 1.00 3.10 H new ATOM 0 HA ALA B 18 -10.439 10.984 -1.502 1.00 0.22 H new ATOM 0 HB1 ALA B 18 -10.732 9.746 -3.593 1.00 1.22 H new ATOM 0 HB2 ALA B 18 -9.065 10.349 -3.428 1.00 1.22 H new ATOM 0 HB3 ALA B 18 -9.424 8.632 -3.127 1.00 1.22 H new ATOM 627 N LEU B 19 -10.742 7.784 -0.783 1.00 62.15 N ATOM 628 CA LEU B 19 -11.643 6.799 -0.212 1.00 45.41 C ATOM 629 C LEU B 19 -12.157 7.306 1.136 1.00 15.25 C ATOM 630 O LEU B 19 -13.322 7.101 1.479 1.00 60.45 O ATOM 631 CB LEU B 19 -10.965 5.430 -0.136 1.00 30.32 C ATOM 632 CG LEU B 19 -11.589 4.423 0.833 1.00 20.24 C ATOM 633 CD1 LEU B 19 -12.117 3.197 0.085 1.00 21.31 C ATOM 634 CD2 LEU B 19 -10.602 4.041 1.937 1.00 71.23 C ATOM 0 H LEU B 19 -9.823 7.423 -1.039 1.00 62.15 H new ATOM 0 HA LEU B 19 -12.513 6.662 -0.855 1.00 45.41 H new ATOM 0 HB2 LEU B 19 -10.965 4.991 -1.134 1.00 30.32 H new ATOM 0 HB3 LEU B 19 -9.923 5.578 0.147 1.00 30.32 H new ATOM 0 HG LEU B 19 -12.443 4.897 1.316 1.00 20.24 H new ATOM 0 HD11 LEU B 19 -12.555 2.497 0.797 1.00 21.31 H new ATOM 0 HD12 LEU B 19 -12.876 3.508 -0.633 1.00 21.31 H new ATOM 0 HD13 LEU B 19 -11.296 2.711 -0.443 1.00 21.31 H new ATOM 0 HD21 LEU B 19 -11.070 3.325 2.612 1.00 71.23 H new ATOM 0 HD22 LEU B 19 -9.714 3.593 1.492 1.00 71.23 H new ATOM 0 HD23 LEU B 19 -10.318 4.933 2.495 1.00 71.23 H new ATOM 646 N LYS B 20 -11.264 7.958 1.867 1.00 2.44 N ATOM 647 CA LYS B 20 -11.612 8.496 3.171 1.00 4.52 C ATOM 648 C LYS B 20 -12.755 9.501 3.015 1.00 3.30 C ATOM 649 O LYS B 20 -13.758 9.422 3.723 1.00 12.12 O ATOM 650 CB LYS B 20 -10.375 9.074 3.859 1.00 15.34 C ATOM 651 CG LYS B 20 -10.618 9.260 5.359 1.00 51.03 C ATOM 652 CD LYS B 20 -9.386 9.851 6.045 1.00 72.03 C ATOM 653 CE LYS B 20 -9.755 10.474 7.393 1.00 31.43 C ATOM 654 NZ LYS B 20 -8.535 10.790 8.169 1.00 53.12 N ATOM 0 H LYS B 20 -10.300 8.126 1.580 1.00 2.44 H new ATOM 0 HA LYS B 20 -11.972 7.703 3.827 1.00 4.52 H new ATOM 0 HB2 LYS B 20 -9.525 8.410 3.704 1.00 15.34 H new ATOM 0 HB3 LYS B 20 -10.117 10.032 3.407 1.00 15.34 H new ATOM 0 HG2 LYS B 20 -11.474 9.916 5.514 1.00 51.03 H new ATOM 0 HG3 LYS B 20 -10.866 8.300 5.813 1.00 51.03 H new ATOM 0 HD2 LYS B 20 -8.639 9.071 6.193 1.00 72.03 H new ATOM 0 HD3 LYS B 20 -8.935 10.607 5.402 1.00 72.03 H new ATOM 0 HE2 LYS B 20 -10.337 11.382 7.234 1.00 31.43 H new ATOM 0 HE3 LYS B 20 -10.385 9.787 7.958 1.00 31.43 H new ATOM 0 HZ1 LYS B 20 -8.803 11.212 9.081 1.00 53.12 H new ATOM 0 HZ2 LYS B 20 -7.995 9.917 8.337 1.00 53.12 H new ATOM 0 HZ3 LYS B 20 -7.949 11.463 7.635 1.00 53.12 H new ATOM 668 N GLU B 21 -12.566 10.423 2.082 1.00 3.34 N ATOM 669 CA GLU B 21 -13.569 11.442 1.823 1.00 13.43 C ATOM 670 C GLU B 21 -14.887 10.795 1.396 1.00 51.23 C ATOM 671 O GLU B 21 -15.825 11.486 1.003 1.00 2.03 O ATOM 672 CB GLU B 21 -13.080 12.438 0.769 1.00 51.54 C ATOM 673 CG GLU B 21 -13.092 13.866 1.317 1.00 30.40 C ATOM 674 CD GLU B 21 -12.536 14.852 0.287 1.00 51.21 C ATOM 675 OE1 GLU B 21 -11.495 14.515 -0.317 1.00 73.00 O ATOM 676 OE2 GLU B 21 -13.163 15.921 0.128 1.00 3.45 O ATOM 0 H GLU B 21 -11.733 10.486 1.496 1.00 3.34 H new ATOM 0 HA GLU B 21 -13.742 11.995 2.746 1.00 13.43 H new ATOM 0 HB2 GLU B 21 -12.070 12.174 0.455 1.00 51.54 H new ATOM 0 HB3 GLU B 21 -13.715 12.379 -0.115 1.00 51.54 H new ATOM 0 HG2 GLU B 21 -14.110 14.149 1.584 1.00 30.40 H new ATOM 0 HG3 GLU B 21 -12.498 13.914 2.230 1.00 30.40 H new TER 683 GLU B 21