USER MOD reduce.3.24.130724 H: found=0, std=0, add=465, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 474 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 Set 1.1: A 13 TYR OH : rot -130:sc= -1.7 USER MOD Set 1.2: A 16 GLN : amide:sc= -0.693 K(o=-2.4,f=-3.3) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 GLN :FLIP amide:sc= -0.483 F(o=-1.3,f=-0.48) USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -1.07 X(o=-1.1,f=-1) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 99:sc= 1.25 USER MOD Single : A 43 ASN : amide:sc= -0.171 K(o=-0.17,f=-5.5!) USER MOD Single : A 46 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 110:sc= 0.101 USER MOD Single : A 53 SER OG : rot -90:sc= -1.88! USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.15) USER MOD ----------------------------------------------------------------- ATOM 66 N VAL A 5 0.388 -7.797 -5.590 1.00 0.00 N ATOM 67 CA VAL A 5 1.693 -7.186 -5.795 1.00 0.00 C ATOM 68 C VAL A 5 2.440 -7.073 -4.467 1.00 0.00 C ATOM 69 O VAL A 5 1.878 -6.631 -3.465 1.00 0.00 O ATOM 70 CB VAL A 5 1.546 -5.787 -6.423 1.00 0.00 C ATOM 71 CG1 VAL A 5 2.904 -5.145 -6.680 1.00 0.00 C ATOM 72 CG2 VAL A 5 0.735 -5.858 -7.706 1.00 0.00 C ATOM 0 HA VAL A 5 2.261 -7.821 -6.475 1.00 0.00 H new ATOM 0 HB VAL A 5 1.013 -5.158 -5.710 1.00 0.00 H new ATOM 0 HG11 VAL A 5 2.762 -4.159 -7.123 1.00 0.00 H new ATOM 0 HG12 VAL A 5 3.443 -5.045 -5.738 1.00 0.00 H new ATOM 0 HG13 VAL A 5 3.479 -5.771 -7.363 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.643 -4.860 -8.134 1.00 0.00 H new ATOM 0 HG22 VAL A 5 1.237 -6.513 -8.418 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.257 -6.252 -7.488 1.00 0.00 H new ATOM 82 N ILE A 6 3.704 -7.483 -4.464 1.00 0.00 N ATOM 83 CA ILE A 6 4.521 -7.432 -3.255 1.00 0.00 C ATOM 84 C ILE A 6 5.498 -6.261 -3.292 1.00 0.00 C ATOM 85 O ILE A 6 6.458 -6.268 -4.063 1.00 0.00 O ATOM 86 CB ILE A 6 5.317 -8.739 -3.066 1.00 0.00 C ATOM 87 CG1 ILE A 6 4.399 -9.953 -3.244 1.00 0.00 C ATOM 88 CG2 ILE A 6 5.990 -8.764 -1.698 1.00 0.00 C ATOM 89 CD1 ILE A 6 3.230 -9.975 -2.283 1.00 0.00 C ATOM 0 H ILE A 6 4.185 -7.854 -5.283 1.00 0.00 H new ATOM 0 HA ILE A 6 3.836 -7.300 -2.418 1.00 0.00 H new ATOM 0 HB ILE A 6 6.096 -8.784 -3.827 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.019 -9.964 -4.266 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.984 -10.863 -3.112 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.547 -9.694 -1.583 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.673 -7.919 -1.613 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.232 -8.697 -0.918 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.624 -10.862 -2.467 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.602 -9.996 -1.258 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.621 -9.083 -2.430 1.00 0.00 H new ATOM 101 N VAL A 7 5.255 -5.255 -2.452 1.00 0.00 N ATOM 102 CA VAL A 7 6.125 -4.084 -2.397 1.00 0.00 C ATOM 103 C VAL A 7 6.563 -3.779 -0.962 1.00 0.00 C ATOM 104 O VAL A 7 5.950 -4.250 -0.002 1.00 0.00 O ATOM 105 CB VAL A 7 5.441 -2.836 -3.011 1.00 0.00 C ATOM 106 CG1 VAL A 7 4.936 -3.137 -4.409 1.00 0.00 C ATOM 107 CG2 VAL A 7 4.294 -2.344 -2.149 1.00 0.00 C ATOM 0 H VAL A 7 4.467 -5.228 -1.804 1.00 0.00 H new ATOM 0 HA VAL A 7 7.009 -4.322 -2.989 1.00 0.00 H new ATOM 0 HB VAL A 7 6.193 -2.048 -3.060 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.459 -2.248 -4.823 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.773 -3.428 -5.043 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.212 -3.951 -4.367 1.00 0.00 H new ATOM 0 HG21 VAL A 7 3.840 -1.468 -2.613 1.00 0.00 H new ATOM 0 HG22 VAL A 7 3.547 -3.132 -2.053 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.670 -2.078 -1.161 1.00 0.00 H new ATOM 117 N ILE A 8 7.622 -2.986 -0.826 1.00 0.00 N ATOM 118 CA ILE A 8 8.141 -2.612 0.488 1.00 0.00 C ATOM 119 C ILE A 8 8.197 -1.096 0.637 1.00 0.00 C ATOM 120 O ILE A 8 8.829 -0.406 -0.163 1.00 0.00 O ATOM 121 CB ILE A 8 9.552 -3.193 0.728 1.00 0.00 C ATOM 122 CG1 ILE A 8 9.581 -4.686 0.384 1.00 0.00 C ATOM 123 CG2 ILE A 8 9.981 -2.958 2.172 1.00 0.00 C ATOM 124 CD1 ILE A 8 10.926 -5.343 0.622 1.00 0.00 C ATOM 0 H ILE A 8 8.139 -2.589 -1.610 1.00 0.00 H new ATOM 0 HA ILE A 8 7.458 -3.028 1.229 1.00 0.00 H new ATOM 0 HB ILE A 8 10.258 -2.681 0.074 1.00 0.00 H new ATOM 0 HG12 ILE A 8 8.826 -5.201 0.978 1.00 0.00 H new ATOM 0 HG13 ILE A 8 9.305 -4.813 -0.663 1.00 0.00 H new ATOM 0 HG21 ILE A 8 10.977 -3.372 2.328 1.00 0.00 H new ATOM 0 HG22 ILE A 8 9.997 -1.888 2.377 1.00 0.00 H new ATOM 0 HG23 ILE A 8 9.276 -3.446 2.845 1.00 0.00 H new ATOM 0 HD11 ILE A 8 10.868 -6.398 0.356 1.00 0.00 H new ATOM 0 HD12 ILE A 8 11.683 -4.855 0.008 1.00 0.00 H new ATOM 0 HD13 ILE A 8 11.196 -5.249 1.674 1.00 0.00 H new ATOM 136 N ALA A 9 7.524 -0.583 1.662 1.00 0.00 N ATOM 137 CA ALA A 9 7.483 0.855 1.914 1.00 0.00 C ATOM 138 C ALA A 9 8.788 1.349 2.541 1.00 0.00 C ATOM 139 O ALA A 9 9.151 0.941 3.642 1.00 0.00 O ATOM 140 CB ALA A 9 6.294 1.191 2.803 1.00 0.00 C ATOM 0 H ALA A 9 6.998 -1.142 2.334 1.00 0.00 H new ATOM 0 HA ALA A 9 7.367 1.368 0.959 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.269 2.265 2.987 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.372 0.886 2.308 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.388 0.662 3.752 1.00 0.00 H new ATOM 146 N LYS A 10 9.491 2.228 1.823 1.00 0.00 N ATOM 147 CA LYS A 10 10.764 2.780 2.298 1.00 0.00 C ATOM 148 C LYS A 10 10.583 4.089 3.082 1.00 0.00 C ATOM 149 O LYS A 10 11.547 4.623 3.630 1.00 0.00 O ATOM 150 CB LYS A 10 11.706 3.028 1.118 1.00 0.00 C ATOM 151 CG LYS A 10 12.001 1.791 0.286 1.00 0.00 C ATOM 152 CD LYS A 10 12.895 2.125 -0.899 1.00 0.00 C ATOM 153 CE LYS A 10 13.203 0.893 -1.733 1.00 0.00 C ATOM 154 NZ LYS A 10 13.985 1.234 -2.953 1.00 0.00 N ATOM 0 H LYS A 10 9.200 2.574 0.909 1.00 0.00 H new ATOM 0 HA LYS A 10 11.193 2.041 2.975 1.00 0.00 H new ATOM 0 HB2 LYS A 10 11.269 3.790 0.473 1.00 0.00 H new ATOM 0 HB3 LYS A 10 12.646 3.431 1.496 1.00 0.00 H new ATOM 0 HG2 LYS A 10 12.484 1.038 0.908 1.00 0.00 H new ATOM 0 HG3 LYS A 10 11.066 1.358 -0.071 1.00 0.00 H new ATOM 0 HD2 LYS A 10 12.408 2.875 -1.523 1.00 0.00 H new ATOM 0 HD3 LYS A 10 13.826 2.564 -0.541 1.00 0.00 H new ATOM 0 HE2 LYS A 10 13.762 0.177 -1.131 1.00 0.00 H new ATOM 0 HE3 LYS A 10 12.271 0.407 -2.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 14.176 0.368 -3.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 13.441 1.898 -3.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 14.886 1.675 -2.676 1.00 0.00 H new ATOM 168 N TRP A 11 9.356 4.601 3.135 1.00 0.00 N ATOM 169 CA TRP A 11 9.074 5.846 3.859 1.00 0.00 C ATOM 170 C TRP A 11 7.693 5.785 4.513 1.00 0.00 C ATOM 171 O TRP A 11 6.749 5.233 3.947 1.00 0.00 O ATOM 172 CB TRP A 11 9.147 7.055 2.924 1.00 0.00 C ATOM 173 CG TRP A 11 10.518 7.340 2.383 1.00 0.00 C ATOM 174 CD1 TRP A 11 11.632 7.658 3.104 1.00 0.00 C ATOM 175 CD2 TRP A 11 10.912 7.347 1.009 1.00 0.00 C ATOM 176 NE1 TRP A 11 12.704 7.863 2.264 1.00 0.00 N ATOM 177 CE2 TRP A 11 12.298 7.678 0.973 1.00 0.00 C ATOM 178 CE3 TRP A 11 10.237 7.103 -0.213 1.00 0.00 C ATOM 179 CZ2 TRP A 11 13.019 7.772 -0.240 1.00 0.00 C ATOM 180 CZ3 TRP A 11 10.949 7.196 -1.417 1.00 0.00 C ATOM 181 CH2 TRP A 11 12.331 7.527 -1.423 1.00 0.00 C ATOM 0 H TRP A 11 8.542 4.178 2.689 1.00 0.00 H new ATOM 0 HA TRP A 11 9.833 5.958 4.633 1.00 0.00 H new ATOM 0 HB2 TRP A 11 8.466 6.894 2.088 1.00 0.00 H new ATOM 0 HB3 TRP A 11 8.791 7.935 3.460 1.00 0.00 H new ATOM 0 HD1 TRP A 11 11.668 7.738 4.180 1.00 0.00 H new ATOM 0 HE1 TRP A 11 13.648 8.113 2.558 1.00 0.00 H new ATOM 0 HE3 TRP A 11 9.187 6.849 -0.217 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 14.069 8.026 -0.247 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 10.441 7.014 -2.352 1.00 0.00 H new ATOM 0 HH2 TRP A 11 12.857 7.589 -2.364 1.00 0.00 H new ATOM 192 N ASP A 12 7.588 6.342 5.713 1.00 0.00 N ATOM 193 CA ASP A 12 6.332 6.338 6.457 1.00 0.00 C ATOM 194 C ASP A 12 5.294 7.257 5.813 1.00 0.00 C ATOM 195 O ASP A 12 5.511 8.461 5.684 1.00 0.00 O ATOM 196 CB ASP A 12 6.578 6.764 7.903 1.00 0.00 C ATOM 197 CG ASP A 12 5.386 6.493 8.796 1.00 0.00 C ATOM 198 OD1 ASP A 12 4.261 6.375 8.265 1.00 0.00 O ATOM 199 OD2 ASP A 12 5.576 6.397 10.027 1.00 0.00 O ATOM 0 H ASP A 12 8.360 6.804 6.194 1.00 0.00 H new ATOM 0 HA ASP A 12 5.938 5.322 6.439 1.00 0.00 H new ATOM 0 HB2 ASP A 12 7.448 6.234 8.292 1.00 0.00 H new ATOM 0 HB3 ASP A 12 6.814 7.828 7.930 1.00 0.00 H new ATOM 205 N TYR A 13 4.161 6.678 5.423 1.00 0.00 N ATOM 206 CA TYR A 13 3.078 7.439 4.804 1.00 0.00 C ATOM 207 C TYR A 13 1.760 7.186 5.533 1.00 0.00 C ATOM 208 O TYR A 13 1.415 6.044 5.833 1.00 0.00 O ATOM 209 CB TYR A 13 2.943 7.066 3.323 1.00 0.00 C ATOM 210 CG TYR A 13 1.781 7.736 2.615 1.00 0.00 C ATOM 211 CD1 TYR A 13 0.484 7.163 2.630 1.00 0.00 C ATOM 212 CD2 TYR A 13 1.968 8.951 1.918 1.00 0.00 C ATOM 213 CE1 TYR A 13 -0.586 7.785 1.971 1.00 0.00 C ATOM 214 CE2 TYR A 13 0.901 9.576 1.258 1.00 0.00 C ATOM 215 CZ TYR A 13 -0.376 8.989 1.287 1.00 0.00 C ATOM 216 OH TYR A 13 -1.429 9.594 0.639 1.00 0.00 O ATOM 0 H TYR A 13 3.968 5.682 5.525 1.00 0.00 H new ATOM 0 HA TYR A 13 3.317 8.500 4.878 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.867 7.329 2.808 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.829 5.985 3.241 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.318 6.235 3.156 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.948 9.405 1.893 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.569 7.337 1.991 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.059 10.504 0.730 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.165 9.816 -0.278 1.00 0.00 H new ATOM 226 N THR A 14 1.028 8.259 5.812 1.00 0.00 N ATOM 227 CA THR A 14 -0.252 8.147 6.504 1.00 0.00 C ATOM 228 C THR A 14 -1.415 8.255 5.521 1.00 0.00 C ATOM 229 O THR A 14 -1.366 9.031 4.567 1.00 0.00 O ATOM 230 CB THR A 14 -0.365 9.228 7.582 1.00 0.00 C ATOM 231 OG1 THR A 14 0.713 9.136 8.495 1.00 0.00 O ATOM 232 CG2 THR A 14 -1.650 9.152 8.378 1.00 0.00 C ATOM 0 H THR A 14 1.297 9.213 5.571 1.00 0.00 H new ATOM 0 HA THR A 14 -0.300 7.167 6.979 1.00 0.00 H new ATOM 0 HB THR A 14 -0.349 10.176 7.044 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.626 9.835 9.176 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.664 9.947 9.124 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.501 9.269 7.707 1.00 0.00 H new ATOM 0 HG23 THR A 14 -1.712 8.185 8.877 1.00 0.00 H new ATOM 240 N ALA A 15 -2.455 7.463 5.761 1.00 0.00 N ATOM 241 CA ALA A 15 -3.630 7.452 4.906 1.00 0.00 C ATOM 242 C ALA A 15 -4.258 8.835 4.794 1.00 0.00 C ATOM 243 O ALA A 15 -4.429 9.533 5.793 1.00 0.00 O ATOM 244 CB ALA A 15 -4.642 6.458 5.452 1.00 0.00 C ATOM 0 H ALA A 15 -2.505 6.816 6.548 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.321 7.152 3.905 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.524 6.448 4.812 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.199 5.462 5.474 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.930 6.749 6.462 1.00 0.00 H new ATOM 250 N GLN A 16 -4.620 9.216 3.573 1.00 0.00 N ATOM 251 CA GLN A 16 -5.257 10.507 3.341 1.00 0.00 C ATOM 252 C GLN A 16 -6.766 10.434 3.610 1.00 0.00 C ATOM 253 O GLN A 16 -7.462 11.447 3.566 1.00 0.00 O ATOM 254 CB GLN A 16 -4.995 10.973 1.908 1.00 0.00 C ATOM 255 CG GLN A 16 -3.556 11.401 1.671 1.00 0.00 C ATOM 256 CD GLN A 16 -3.271 11.722 0.216 1.00 0.00 C ATOM 257 OE1 GLN A 16 -3.892 11.166 -0.688 1.00 0.00 O ATOM 258 NE2 GLN A 16 -2.324 12.625 -0.014 1.00 0.00 N ATOM 0 H GLN A 16 -4.484 8.653 2.734 1.00 0.00 H new ATOM 0 HA GLN A 16 -4.826 11.229 4.034 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -5.245 10.166 1.219 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -5.658 11.807 1.677 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.337 12.277 2.281 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -2.886 10.607 2.001 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -1.834 13.061 0.767 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -2.087 12.882 -0.972 1.00 0.00 H new ATOM 267 N GLN A 17 -7.260 9.230 3.908 1.00 0.00 N ATOM 268 CA GLN A 17 -8.673 9.024 4.205 1.00 0.00 C ATOM 269 C GLN A 17 -8.812 7.948 5.294 1.00 0.00 C ATOM 270 O GLN A 17 -7.838 7.286 5.644 1.00 0.00 O ATOM 271 CB GLN A 17 -9.429 8.691 2.897 1.00 0.00 C ATOM 272 CG GLN A 17 -10.310 7.448 2.912 1.00 0.00 C ATOM 273 CD GLN A 17 -10.932 7.171 1.559 1.00 0.00 C ATOM 274 OE1 GLN A 17 -10.715 5.970 1.038 1.00 0.00 O flip ATOM 275 NE2 GLN A 17 -11.598 8.033 0.986 1.00 0.00 N flip ATOM 0 H GLN A 17 -6.696 8.381 3.949 1.00 0.00 H new ATOM 0 HA GLN A 17 -9.129 9.930 4.604 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -10.052 9.547 2.637 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -8.695 8.578 2.099 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -9.716 6.587 3.220 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -11.099 7.573 3.654 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -11.739 8.943 1.424 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -12.009 7.837 0.073 1.00 0.00 H new ATOM 284 N ASP A 18 -10.008 7.801 5.853 1.00 0.00 N ATOM 285 CA ASP A 18 -10.225 6.825 6.922 1.00 0.00 C ATOM 286 C ASP A 18 -10.248 5.396 6.399 1.00 0.00 C ATOM 287 O ASP A 18 -9.803 4.467 7.072 1.00 0.00 O ATOM 288 CB ASP A 18 -11.529 7.124 7.665 1.00 0.00 C ATOM 289 CG ASP A 18 -11.437 8.374 8.518 1.00 0.00 C ATOM 290 OD1 ASP A 18 -12.498 8.946 8.848 1.00 0.00 O ATOM 291 OD2 ASP A 18 -10.305 8.780 8.858 1.00 0.00 O ATOM 0 H ASP A 18 -10.835 8.337 5.590 1.00 0.00 H new ATOM 0 HA ASP A 18 -9.384 6.915 7.610 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -12.337 7.240 6.942 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -11.786 6.274 8.298 1.00 0.00 H new ATOM 297 N GLN A 19 -10.786 5.228 5.206 1.00 0.00 N ATOM 298 CA GLN A 19 -10.892 3.914 4.586 1.00 0.00 C ATOM 299 C GLN A 19 -9.554 3.424 4.029 1.00 0.00 C ATOM 300 O GLN A 19 -9.438 2.263 3.638 1.00 0.00 O ATOM 301 CB GLN A 19 -11.932 3.946 3.468 1.00 0.00 C ATOM 302 CG GLN A 19 -13.357 4.088 3.969 1.00 0.00 C ATOM 303 CD GLN A 19 -14.356 4.228 2.839 1.00 0.00 C ATOM 304 OE1 GLN A 19 -13.986 4.532 1.705 1.00 0.00 O ATOM 305 NE2 GLN A 19 -15.629 4.007 3.141 1.00 0.00 N ATOM 0 H GLN A 19 -11.160 5.990 4.640 1.00 0.00 H new ATOM 0 HA GLN A 19 -11.201 3.215 5.363 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -11.707 4.775 2.797 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -11.851 3.031 2.882 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -13.615 3.218 4.573 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -13.425 4.959 4.620 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -15.891 3.757 4.095 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -16.346 4.087 2.420 1.00 0.00 H new ATOM 314 N GLU A 20 -8.545 4.293 3.990 1.00 0.00 N ATOM 315 CA GLU A 20 -7.236 3.896 3.472 1.00 0.00 C ATOM 316 C GLU A 20 -6.426 3.180 4.540 1.00 0.00 C ATOM 317 O GLU A 20 -6.903 2.953 5.652 1.00 0.00 O ATOM 318 CB GLU A 20 -6.428 5.066 2.902 1.00 0.00 C ATOM 319 CG GLU A 20 -7.229 6.318 2.610 1.00 0.00 C ATOM 320 CD GLU A 20 -6.488 7.270 1.699 1.00 0.00 C ATOM 321 OE1 GLU A 20 -5.260 7.420 1.873 1.00 0.00 O ATOM 322 OE2 GLU A 20 -7.125 7.849 0.797 1.00 0.00 O ATOM 0 H GLU A 20 -8.605 5.261 4.305 1.00 0.00 H new ATOM 0 HA GLU A 20 -7.436 3.215 2.645 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.635 5.317 3.606 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.945 4.739 1.981 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -8.177 6.041 2.150 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.465 6.823 3.547 1.00 0.00 H new ATOM 330 N LEU A 21 -5.204 2.801 4.185 1.00 0.00 N ATOM 331 CA LEU A 21 -4.335 2.083 5.101 1.00 0.00 C ATOM 332 C LEU A 21 -3.013 2.813 5.317 1.00 0.00 C ATOM 333 O LEU A 21 -2.416 3.340 4.380 1.00 0.00 O ATOM 334 CB LEU A 21 -4.072 0.686 4.552 1.00 0.00 C ATOM 335 CG LEU A 21 -3.290 -0.237 5.478 1.00 0.00 C ATOM 336 CD1 LEU A 21 -4.232 -0.932 6.445 1.00 0.00 C ATOM 337 CD2 LEU A 21 -2.506 -1.248 4.664 1.00 0.00 C ATOM 0 H LEU A 21 -4.795 2.980 3.268 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.836 2.019 6.067 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.029 0.217 4.321 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.527 0.779 3.612 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.584 0.357 6.059 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.661 -1.589 7.101 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.754 -0.186 7.044 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.958 -1.521 5.885 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.950 -1.903 5.335 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.194 -1.843 4.063 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.810 -0.726 4.008 1.00 0.00 H new ATOM 349 N ASP A 22 -2.560 2.827 6.563 1.00 0.00 N ATOM 350 CA ASP A 22 -1.305 3.478 6.915 1.00 0.00 C ATOM 351 C ASP A 22 -0.128 2.550 6.638 1.00 0.00 C ATOM 352 O ASP A 22 -0.251 1.329 6.737 1.00 0.00 O ATOM 353 CB ASP A 22 -1.318 3.885 8.391 1.00 0.00 C ATOM 354 CG ASP A 22 -2.314 4.992 8.674 1.00 0.00 C ATOM 355 OD1 ASP A 22 -2.691 5.708 7.725 1.00 0.00 O ATOM 356 OD2 ASP A 22 -2.718 5.142 9.846 1.00 0.00 O ATOM 0 H ASP A 22 -3.044 2.394 7.349 1.00 0.00 H new ATOM 0 HA ASP A 22 -1.194 4.373 6.302 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.560 3.016 9.003 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.321 4.213 8.684 1.00 0.00 H new ATOM 362 N ILE A 23 1.014 3.134 6.296 1.00 0.00 N ATOM 363 CA ILE A 23 2.212 2.357 6.012 1.00 0.00 C ATOM 364 C ILE A 23 3.421 2.970 6.715 1.00 0.00 C ATOM 365 O ILE A 23 3.394 4.137 7.105 1.00 0.00 O ATOM 366 CB ILE A 23 2.483 2.260 4.490 1.00 0.00 C ATOM 367 CG1 ILE A 23 2.821 3.634 3.905 1.00 0.00 C ATOM 368 CG2 ILE A 23 1.277 1.666 3.777 1.00 0.00 C ATOM 369 CD1 ILE A 23 3.247 3.592 2.451 1.00 0.00 C ATOM 0 H ILE A 23 1.135 4.143 6.209 1.00 0.00 H new ATOM 0 HA ILE A 23 2.046 1.348 6.390 1.00 0.00 H new ATOM 0 HB ILE A 23 3.341 1.605 4.338 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.951 4.283 4.000 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.620 4.083 4.495 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.481 1.603 2.708 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.079 0.668 4.168 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.407 2.301 3.944 1.00 0.00 H new ATOM 0 HD11 ILE A 23 3.470 4.602 2.108 1.00 0.00 H new ATOM 0 HD12 ILE A 23 4.137 2.970 2.350 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.441 3.173 1.848 1.00 0.00 H new ATOM 381 N LYS A 24 4.480 2.182 6.879 1.00 0.00 N ATOM 382 CA LYS A 24 5.689 2.665 7.542 1.00 0.00 C ATOM 383 C LYS A 24 6.878 2.679 6.586 1.00 0.00 C ATOM 384 O LYS A 24 6.814 2.135 5.485 1.00 0.00 O ATOM 385 CB LYS A 24 6.011 1.806 8.768 1.00 0.00 C ATOM 386 CG LYS A 24 4.965 1.894 9.867 1.00 0.00 C ATOM 387 CD LYS A 24 5.323 1.005 11.048 1.00 0.00 C ATOM 388 CE LYS A 24 5.157 -0.468 10.710 1.00 0.00 C ATOM 389 NZ LYS A 24 5.497 -1.349 11.861 1.00 0.00 N ATOM 0 H LYS A 24 4.527 1.213 6.565 1.00 0.00 H new ATOM 0 HA LYS A 24 5.501 3.688 7.866 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.111 0.766 8.456 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.976 2.112 9.172 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.874 2.927 10.202 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.993 1.600 9.470 1.00 0.00 H new ATOM 0 HD2 LYS A 24 6.353 1.196 11.349 1.00 0.00 H new ATOM 0 HD3 LYS A 24 4.690 1.257 11.899 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.128 -0.655 10.402 1.00 0.00 H new ATOM 0 HE3 LYS A 24 5.794 -0.719 9.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.370 -2.344 11.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 6.487 -1.190 12.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.873 -1.129 12.663 1.00 0.00 H new ATOM 403 N LYS A 25 7.955 3.325 7.015 1.00 0.00 N ATOM 404 CA LYS A 25 9.165 3.444 6.207 1.00 0.00 C ATOM 405 C LYS A 25 9.875 2.112 5.999 1.00 0.00 C ATOM 406 O LYS A 25 10.780 2.019 5.170 1.00 0.00 O ATOM 407 CB LYS A 25 10.128 4.452 6.834 1.00 0.00 C ATOM 408 CG LYS A 25 10.479 4.144 8.280 1.00 0.00 C ATOM 409 CD LYS A 25 11.393 5.203 8.870 1.00 0.00 C ATOM 410 CE LYS A 25 11.630 4.964 10.349 1.00 0.00 C ATOM 411 NZ LYS A 25 12.779 5.758 10.862 1.00 0.00 N ATOM 0 H LYS A 25 8.016 3.779 7.926 1.00 0.00 H new ATOM 0 HA LYS A 25 8.848 3.796 5.225 1.00 0.00 H new ATOM 0 HB2 LYS A 25 11.045 4.480 6.245 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.684 5.446 6.781 1.00 0.00 H new ATOM 0 HG2 LYS A 25 9.566 4.080 8.871 1.00 0.00 H new ATOM 0 HG3 LYS A 25 10.965 3.170 8.338 1.00 0.00 H new ATOM 0 HD2 LYS A 25 12.346 5.199 8.341 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.952 6.189 8.725 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.731 5.224 10.907 1.00 0.00 H new ATOM 0 HE3 LYS A 25 11.816 3.904 10.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 12.908 5.567 11.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 13.642 5.492 10.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 12.591 6.771 10.722 1.00 0.00 H new ATOM 425 N ASN A 26 9.477 1.082 6.734 1.00 0.00 N ATOM 426 CA ASN A 26 10.108 -0.221 6.583 1.00 0.00 C ATOM 427 C ASN A 26 9.083 -1.342 6.678 1.00 0.00 C ATOM 428 O ASN A 26 9.409 -2.465 7.065 1.00 0.00 O ATOM 429 CB ASN A 26 11.192 -0.414 7.644 1.00 0.00 C ATOM 430 CG ASN A 26 12.249 0.671 7.597 1.00 0.00 C ATOM 431 OD1 ASN A 26 12.843 0.930 6.551 1.00 0.00 O ATOM 432 ND2 ASN A 26 12.487 1.312 8.735 1.00 0.00 N ATOM 0 H ASN A 26 8.732 1.122 7.430 1.00 0.00 H new ATOM 0 HA ASN A 26 10.566 -0.258 5.594 1.00 0.00 H new ATOM 0 HB2 ASN A 26 10.731 -0.425 8.632 1.00 0.00 H new ATOM 0 HB3 ASN A 26 11.666 -1.385 7.502 1.00 0.00 H new ATOM 0 HD21 ASN A 26 13.187 2.053 8.766 1.00 0.00 H new ATOM 0 HD22 ASN A 26 11.970 1.063 9.578 1.00 0.00 H new ATOM 439 N GLU A 27 7.843 -1.034 6.319 1.00 0.00 N ATOM 440 CA GLU A 27 6.772 -2.016 6.362 1.00 0.00 C ATOM 441 C GLU A 27 6.463 -2.541 4.965 1.00 0.00 C ATOM 442 O GLU A 27 6.372 -1.771 4.009 1.00 0.00 O ATOM 443 CB GLU A 27 5.515 -1.402 6.973 1.00 0.00 C ATOM 444 CG GLU A 27 4.336 -2.356 7.038 1.00 0.00 C ATOM 445 CD GLU A 27 3.109 -1.732 7.674 1.00 0.00 C ATOM 446 OE1 GLU A 27 2.025 -2.349 7.601 1.00 0.00 O ATOM 447 OE2 GLU A 27 3.230 -0.628 8.247 1.00 0.00 O ATOM 0 H GLU A 27 7.556 -0.110 5.995 1.00 0.00 H new ATOM 0 HA GLU A 27 7.101 -2.849 6.983 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.745 -1.054 7.980 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.230 -0.526 6.390 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.088 -2.689 6.030 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.622 -3.242 7.605 1.00 0.00 H new ATOM 455 N ARG A 28 6.299 -3.852 4.853 1.00 0.00 N ATOM 456 CA ARG A 28 5.994 -4.467 3.577 1.00 0.00 C ATOM 457 C ARG A 28 4.491 -4.471 3.322 1.00 0.00 C ATOM 458 O ARG A 28 3.717 -5.031 4.099 1.00 0.00 O ATOM 459 CB ARG A 28 6.550 -5.887 3.544 1.00 0.00 C ATOM 460 CG ARG A 28 8.061 -5.941 3.709 1.00 0.00 C ATOM 461 CD ARG A 28 8.612 -7.322 3.387 1.00 0.00 C ATOM 462 NE ARG A 28 10.077 -7.347 3.394 1.00 0.00 N ATOM 463 CZ ARG A 28 10.823 -7.242 4.494 1.00 0.00 C ATOM 464 NH1 ARG A 28 10.254 -7.102 5.685 1.00 0.00 N ATOM 465 NH2 ARG A 28 12.145 -7.283 4.403 1.00 0.00 N ATOM 0 H ARG A 28 6.373 -4.506 5.632 1.00 0.00 H new ATOM 0 HA ARG A 28 6.464 -3.884 2.785 1.00 0.00 H new ATOM 0 HB2 ARG A 28 6.083 -6.472 4.336 1.00 0.00 H new ATOM 0 HB3 ARG A 28 6.277 -6.356 2.599 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.525 -5.202 3.056 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.325 -5.673 4.732 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.234 -8.041 4.114 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.249 -7.637 2.409 1.00 0.00 H new ATOM 0 HE ARG A 28 10.557 -7.451 2.500 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.237 -7.074 5.764 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.833 -7.022 6.521 1.00 0.00 H new ATOM 0 HH21 ARG A 28 12.590 -7.395 3.492 1.00 0.00 H new ATOM 0 HH22 ARG A 28 12.717 -7.203 5.244 1.00 0.00 H new ATOM 479 N LEU A 29 4.088 -3.820 2.238 1.00 0.00 N ATOM 480 CA LEU A 29 2.684 -3.716 1.877 1.00 0.00 C ATOM 481 C LEU A 29 2.371 -4.518 0.622 1.00 0.00 C ATOM 482 O LEU A 29 3.174 -4.574 -0.309 1.00 0.00 O ATOM 483 CB LEU A 29 2.349 -2.247 1.634 1.00 0.00 C ATOM 484 CG LEU A 29 2.150 -1.405 2.891 1.00 0.00 C ATOM 485 CD1 LEU A 29 0.786 -1.682 3.504 1.00 0.00 C ATOM 486 CD2 LEU A 29 3.256 -1.667 3.905 1.00 0.00 C ATOM 0 H LEU A 29 4.722 -3.353 1.590 1.00 0.00 H new ATOM 0 HA LEU A 29 2.084 -4.120 2.693 1.00 0.00 H new ATOM 0 HB2 LEU A 29 3.149 -1.802 1.042 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.441 -2.193 1.034 1.00 0.00 H new ATOM 0 HG LEU A 29 2.197 -0.354 2.607 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.659 -1.074 4.400 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.006 -1.434 2.784 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.713 -2.737 3.769 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.090 -1.054 4.791 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.250 -2.720 4.186 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.221 -1.414 3.465 1.00 0.00 H new ATOM 498 N TRP A 30 1.191 -5.128 0.600 1.00 0.00 N ATOM 499 CA TRP A 30 0.758 -5.917 -0.547 1.00 0.00 C ATOM 500 C TRP A 30 -0.278 -5.146 -1.360 1.00 0.00 C ATOM 501 O TRP A 30 -1.430 -5.016 -0.946 1.00 0.00 O ATOM 502 CB TRP A 30 0.174 -7.256 -0.086 1.00 0.00 C ATOM 503 CG TRP A 30 1.065 -8.006 0.863 1.00 0.00 C ATOM 504 CD1 TRP A 30 2.305 -8.516 0.596 1.00 0.00 C ATOM 505 CD2 TRP A 30 0.782 -8.336 2.224 1.00 0.00 C ATOM 506 NE1 TRP A 30 2.815 -9.145 1.710 1.00 0.00 N ATOM 507 CE2 TRP A 30 1.907 -9.052 2.726 1.00 0.00 C ATOM 508 CE3 TRP A 30 -0.317 -8.098 3.088 1.00 0.00 C ATOM 509 CZ2 TRP A 30 1.964 -9.533 4.055 1.00 0.00 C ATOM 510 CZ3 TRP A 30 -0.264 -8.575 4.407 1.00 0.00 C ATOM 511 CH2 TRP A 30 0.872 -9.286 4.880 1.00 0.00 C ATOM 0 H TRP A 30 0.517 -5.091 1.364 1.00 0.00 H new ATOM 0 HA TRP A 30 1.625 -6.113 -1.178 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -0.787 -7.077 0.396 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -0.019 -7.879 -0.960 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.813 -8.437 -0.354 1.00 0.00 H new ATOM 0 HE1 TRP A 30 3.723 -9.606 1.767 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -1.183 -7.557 2.736 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 2.826 -10.074 4.417 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -1.097 -8.399 5.071 1.00 0.00 H new ATOM 0 HH2 TRP A 30 0.888 -9.641 5.900 1.00 0.00 H new ATOM 522 N LEU A 31 0.135 -4.623 -2.514 1.00 0.00 N ATOM 523 CA LEU A 31 -0.771 -3.859 -3.368 1.00 0.00 C ATOM 524 C LEU A 31 -1.649 -4.784 -4.202 1.00 0.00 C ATOM 525 O LEU A 31 -1.236 -5.882 -4.575 1.00 0.00 O ATOM 526 CB LEU A 31 0.003 -2.923 -4.302 1.00 0.00 C ATOM 527 CG LEU A 31 0.910 -1.899 -3.620 1.00 0.00 C ATOM 528 CD1 LEU A 31 1.921 -1.345 -4.613 1.00 0.00 C ATOM 529 CD2 LEU A 31 0.082 -0.776 -3.024 1.00 0.00 C ATOM 0 H LEU A 31 1.084 -4.714 -2.876 1.00 0.00 H new ATOM 0 HA LEU A 31 -1.403 -3.262 -2.710 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.612 -3.531 -4.971 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.714 -2.387 -4.924 1.00 0.00 H new ATOM 0 HG LEU A 31 1.452 -2.395 -2.814 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.560 -0.617 -4.114 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.533 -2.159 -5.002 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.395 -0.862 -5.436 1.00 0.00 H new ATOM 0 HD21 LEU A 31 0.741 -0.054 -2.542 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.482 -0.281 -3.814 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.609 -1.185 -2.287 1.00 0.00 H new ATOM 541 N LEU A 32 -2.860 -4.326 -4.494 1.00 0.00 N ATOM 542 CA LEU A 32 -3.805 -5.100 -5.290 1.00 0.00 C ATOM 543 C LEU A 32 -4.013 -4.471 -6.668 1.00 0.00 C ATOM 544 O LEU A 32 -4.359 -5.162 -7.627 1.00 0.00 O ATOM 545 CB LEU A 32 -5.147 -5.213 -4.560 1.00 0.00 C ATOM 546 CG LEU A 32 -5.073 -5.795 -3.146 1.00 0.00 C ATOM 547 CD1 LEU A 32 -4.724 -4.712 -2.144 1.00 0.00 C ATOM 548 CD2 LEU A 32 -6.386 -6.474 -2.778 1.00 0.00 C ATOM 0 H LEU A 32 -3.212 -3.418 -4.190 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.387 -6.097 -5.429 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.597 -4.222 -4.505 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -5.816 -5.834 -5.157 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.284 -6.547 -3.121 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.676 -5.143 -1.144 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -3.757 -4.278 -2.399 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.488 -3.935 -2.167 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.315 -6.882 -1.770 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -7.196 -5.746 -2.819 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -6.588 -7.281 -3.482 1.00 0.00 H new ATOM 560 N ASP A 33 -3.803 -3.158 -6.761 1.00 0.00 N ATOM 561 CA ASP A 33 -3.975 -2.440 -8.023 1.00 0.00 C ATOM 562 C ASP A 33 -3.199 -1.126 -8.016 1.00 0.00 C ATOM 563 O ASP A 33 -3.490 -0.227 -7.227 1.00 0.00 O ATOM 564 CB ASP A 33 -5.458 -2.169 -8.283 1.00 0.00 C ATOM 565 CG ASP A 33 -6.217 -3.426 -8.657 1.00 0.00 C ATOM 566 OD1 ASP A 33 -7.316 -3.642 -8.104 1.00 0.00 O ATOM 567 OD2 ASP A 33 -5.714 -4.195 -9.502 1.00 0.00 O ATOM 0 H ASP A 33 -3.514 -2.571 -5.979 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.581 -3.067 -8.823 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -5.906 -1.729 -7.392 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.556 -1.437 -9.084 1.00 0.00 H new ATOM 573 N ASP A 34 -2.205 -1.030 -8.895 1.00 0.00 N ATOM 574 CA ASP A 34 -1.375 0.169 -8.991 1.00 0.00 C ATOM 575 C ASP A 34 -1.600 0.913 -10.310 1.00 0.00 C ATOM 576 O ASP A 34 -0.788 1.755 -10.696 1.00 0.00 O ATOM 577 CB ASP A 34 0.101 -0.215 -8.868 1.00 0.00 C ATOM 578 CG ASP A 34 0.524 -1.222 -9.921 1.00 0.00 C ATOM 579 OD1 ASP A 34 1.741 -1.339 -10.177 1.00 0.00 O ATOM 580 OD2 ASP A 34 -0.362 -1.893 -10.492 1.00 0.00 O ATOM 0 H ASP A 34 -1.954 -1.769 -9.552 1.00 0.00 H new ATOM 0 HA ASP A 34 -1.659 0.835 -8.177 1.00 0.00 H new ATOM 0 HB2 ASP A 34 0.716 0.681 -8.957 1.00 0.00 H new ATOM 0 HB3 ASP A 34 0.285 -0.630 -7.877 1.00 0.00 H new ATOM 586 N SER A 35 -2.698 0.610 -10.998 1.00 0.00 N ATOM 587 CA SER A 35 -3.003 1.264 -12.269 1.00 0.00 C ATOM 588 C SER A 35 -3.591 2.654 -12.041 1.00 0.00 C ATOM 589 O SER A 35 -3.325 3.586 -12.798 1.00 0.00 O ATOM 590 CB SER A 35 -3.981 0.415 -13.084 1.00 0.00 C ATOM 591 OG SER A 35 -5.262 0.385 -12.478 1.00 0.00 O ATOM 0 H SER A 35 -3.388 -0.080 -10.700 1.00 0.00 H new ATOM 0 HA SER A 35 -2.071 1.369 -12.825 1.00 0.00 H new ATOM 0 HB2 SER A 35 -4.063 0.818 -14.093 1.00 0.00 H new ATOM 0 HB3 SER A 35 -3.596 -0.600 -13.176 1.00 0.00 H new ATOM 0 HG SER A 35 -5.868 -0.163 -13.020 1.00 0.00 H new ATOM 597 N LYS A 36 -4.397 2.775 -10.994 1.00 0.00 N ATOM 598 CA LYS A 36 -5.041 4.039 -10.651 1.00 0.00 C ATOM 599 C LYS A 36 -4.143 4.915 -9.806 1.00 0.00 C ATOM 600 O LYS A 36 -3.200 4.439 -9.174 1.00 0.00 O ATOM 601 CB LYS A 36 -6.329 3.769 -9.885 1.00 0.00 C ATOM 602 CG LYS A 36 -7.465 3.268 -10.760 1.00 0.00 C ATOM 603 CD LYS A 36 -8.775 3.218 -9.993 1.00 0.00 C ATOM 604 CE LYS A 36 -9.884 2.601 -10.830 1.00 0.00 C ATOM 605 NZ LYS A 36 -11.151 2.463 -10.060 1.00 0.00 N ATOM 0 H LYS A 36 -4.622 2.007 -10.362 1.00 0.00 H new ATOM 0 HA LYS A 36 -5.254 4.562 -11.583 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -6.131 3.033 -9.106 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -6.643 4.685 -9.386 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.574 3.920 -11.626 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.224 2.274 -11.137 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.642 2.639 -9.079 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -9.061 4.226 -9.693 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -10.060 3.218 -11.711 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.567 1.621 -11.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -11.881 2.038 -10.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -10.990 1.853 -9.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -11.468 3.401 -9.742 1.00 0.00 H new ATOM 619 N THR A 37 -4.471 6.205 -9.765 1.00 0.00 N ATOM 620 CA THR A 37 -3.725 7.159 -8.959 1.00 0.00 C ATOM 621 C THR A 37 -3.704 6.675 -7.521 1.00 0.00 C ATOM 622 O THR A 37 -2.681 6.717 -6.845 1.00 0.00 O ATOM 623 CB THR A 37 -4.384 8.534 -9.023 1.00 0.00 C ATOM 624 OG1 THR A 37 -5.776 8.433 -8.787 1.00 0.00 O ATOM 625 CG2 THR A 37 -4.194 9.229 -10.351 1.00 0.00 C ATOM 0 H THR A 37 -5.251 6.611 -10.283 1.00 0.00 H new ATOM 0 HA THR A 37 -2.708 7.240 -9.343 1.00 0.00 H new ATOM 0 HB THR A 37 -3.893 9.125 -8.250 1.00 0.00 H new ATOM 0 HG1 THR A 37 -5.967 8.665 -7.854 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.688 10.201 -10.327 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.130 9.367 -10.540 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.628 8.621 -11.145 1.00 0.00 H new ATOM 633 N TRP A 38 -4.854 6.170 -7.094 1.00 0.00 N ATOM 634 CA TRP A 38 -5.000 5.620 -5.754 1.00 0.00 C ATOM 635 C TRP A 38 -4.723 4.124 -5.795 1.00 0.00 C ATOM 636 O TRP A 38 -5.199 3.421 -6.687 1.00 0.00 O ATOM 637 CB TRP A 38 -6.395 5.899 -5.188 1.00 0.00 C ATOM 638 CG TRP A 38 -6.762 7.353 -5.193 1.00 0.00 C ATOM 639 CD1 TRP A 38 -7.187 8.100 -6.257 1.00 0.00 C ATOM 640 CD2 TRP A 38 -6.734 8.231 -4.071 1.00 0.00 C ATOM 641 NE1 TRP A 38 -7.418 9.401 -5.865 1.00 0.00 N ATOM 642 CE2 TRP A 38 -7.148 9.515 -4.528 1.00 0.00 C ATOM 643 CE3 TRP A 38 -6.391 8.068 -2.709 1.00 0.00 C ATOM 644 CZ2 TRP A 38 -7.234 10.630 -3.661 1.00 0.00 C ATOM 645 CZ3 TRP A 38 -6.473 9.170 -1.847 1.00 0.00 C ATOM 646 CH2 TRP A 38 -6.889 10.441 -2.327 1.00 0.00 C ATOM 0 H TRP A 38 -5.702 6.130 -7.659 1.00 0.00 H new ATOM 0 HA TRP A 38 -4.281 6.104 -5.093 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -7.132 5.344 -5.769 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -6.446 5.523 -4.166 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -7.322 7.724 -7.260 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -7.738 10.156 -6.472 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -6.070 7.106 -2.338 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -7.557 11.595 -4.023 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -6.217 9.052 -0.805 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -6.938 11.276 -1.643 1.00 0.00 H new ATOM 657 N TRP A 39 -3.919 3.646 -4.855 1.00 0.00 N ATOM 658 CA TRP A 39 -3.544 2.237 -4.824 1.00 0.00 C ATOM 659 C TRP A 39 -4.232 1.467 -3.702 1.00 0.00 C ATOM 660 O TRP A 39 -4.217 1.890 -2.549 1.00 0.00 O ATOM 661 CB TRP A 39 -2.034 2.115 -4.638 1.00 0.00 C ATOM 662 CG TRP A 39 -1.232 2.465 -5.853 1.00 0.00 C ATOM 663 CD1 TRP A 39 -1.668 3.096 -6.984 1.00 0.00 C ATOM 664 CD2 TRP A 39 0.156 2.207 -6.043 1.00 0.00 C ATOM 665 NE1 TRP A 39 -0.633 3.239 -7.879 1.00 0.00 N ATOM 666 CE2 TRP A 39 0.504 2.704 -7.329 1.00 0.00 C ATOM 667 CE3 TRP A 39 1.153 1.593 -5.246 1.00 0.00 C ATOM 668 CZ2 TRP A 39 1.823 2.606 -7.838 1.00 0.00 C ATOM 669 CZ3 TRP A 39 2.459 1.492 -5.743 1.00 0.00 C ATOM 670 CH2 TRP A 39 2.785 1.997 -7.034 1.00 0.00 C ATOM 0 H TRP A 39 -3.515 4.209 -4.107 1.00 0.00 H new ATOM 0 HA TRP A 39 -3.863 1.805 -5.773 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -1.728 2.762 -3.816 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -1.798 1.093 -4.343 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -2.680 3.434 -7.151 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -0.700 3.672 -8.800 1.00 0.00 H new ATOM 0 HE3 TRP A 39 0.909 1.207 -4.267 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 2.074 2.990 -8.816 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 3.226 1.027 -5.141 1.00 0.00 H new ATOM 0 HH2 TRP A 39 3.798 1.906 -7.397 1.00 0.00 H new ATOM 681 N ARG A 40 -4.785 0.305 -4.046 1.00 0.00 N ATOM 682 CA ARG A 40 -5.431 -0.558 -3.062 1.00 0.00 C ATOM 683 C ARG A 40 -4.375 -1.463 -2.441 1.00 0.00 C ATOM 684 O ARG A 40 -3.543 -2.027 -3.153 1.00 0.00 O ATOM 685 CB ARG A 40 -6.520 -1.400 -3.729 1.00 0.00 C ATOM 686 CG ARG A 40 -7.466 -2.072 -2.747 1.00 0.00 C ATOM 687 CD ARG A 40 -8.376 -3.064 -3.454 1.00 0.00 C ATOM 688 NE ARG A 40 -9.362 -2.396 -4.301 1.00 0.00 N ATOM 689 CZ ARG A 40 -10.143 -3.022 -5.179 1.00 0.00 C ATOM 690 NH1 ARG A 40 -10.071 -4.340 -5.326 1.00 0.00 N ATOM 691 NH2 ARG A 40 -11.002 -2.327 -5.911 1.00 0.00 N ATOM 0 H ARG A 40 -4.798 -0.059 -4.999 1.00 0.00 H new ATOM 0 HA ARG A 40 -5.898 0.051 -2.288 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -7.099 -0.764 -4.399 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.048 -2.165 -4.345 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -6.891 -2.586 -1.977 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -8.069 -1.316 -2.243 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.774 -3.739 -4.062 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.890 -3.676 -2.713 1.00 0.00 H new ATOM 0 HE ARG A 40 -9.458 -1.384 -4.214 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.414 -4.881 -4.764 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -10.673 -4.812 -6.001 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -11.064 -1.315 -5.801 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -11.601 -2.804 -6.584 1.00 0.00 H new ATOM 705 N VAL A 41 -4.373 -1.573 -1.117 1.00 0.00 N ATOM 706 CA VAL A 41 -3.364 -2.379 -0.440 1.00 0.00 C ATOM 707 C VAL A 41 -3.890 -3.008 0.860 1.00 0.00 C ATOM 708 O VAL A 41 -4.832 -2.499 1.467 1.00 0.00 O ATOM 709 CB VAL A 41 -2.116 -1.506 -0.169 1.00 0.00 C ATOM 710 CG1 VAL A 41 -2.313 -0.585 1.022 1.00 0.00 C ATOM 711 CG2 VAL A 41 -0.880 -2.354 0.013 1.00 0.00 C ATOM 0 H VAL A 41 -5.048 -1.122 -0.499 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.097 -3.210 -1.093 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.974 -0.879 -1.049 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.412 0.009 1.176 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -3.157 0.078 0.833 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.511 -1.180 1.913 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.021 -1.710 0.202 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.022 -3.027 0.859 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.704 -2.939 -0.890 1.00 0.00 H new ATOM 721 N ARG A 42 -3.276 -4.118 1.272 1.00 0.00 N ATOM 722 CA ARG A 42 -3.687 -4.820 2.488 1.00 0.00 C ATOM 723 C ARG A 42 -2.523 -4.984 3.467 1.00 0.00 C ATOM 724 O ARG A 42 -1.372 -5.139 3.061 1.00 0.00 O ATOM 725 CB ARG A 42 -4.243 -6.198 2.119 1.00 0.00 C ATOM 726 CG ARG A 42 -4.736 -7.001 3.312 1.00 0.00 C ATOM 727 CD ARG A 42 -5.347 -8.325 2.877 1.00 0.00 C ATOM 728 NE ARG A 42 -5.837 -9.107 4.014 1.00 0.00 N ATOM 729 CZ ARG A 42 -6.320 -10.348 3.919 1.00 0.00 C ATOM 730 NH1 ARG A 42 -6.388 -10.960 2.742 1.00 0.00 N ATOM 731 NH2 ARG A 42 -6.741 -10.980 5.007 1.00 0.00 N ATOM 0 H ARG A 42 -2.493 -4.550 0.782 1.00 0.00 H new ATOM 0 HA ARG A 42 -4.456 -4.222 2.978 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -5.065 -6.071 1.414 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -3.468 -6.767 1.606 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -3.907 -7.188 3.994 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.476 -6.420 3.862 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -6.169 -8.135 2.187 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -4.602 -8.906 2.333 1.00 0.00 H new ATOM 0 HE ARG A 42 -5.807 -8.676 4.938 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -6.069 -10.482 1.899 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -6.759 -11.908 2.681 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -6.696 -10.518 5.915 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -7.110 -11.928 4.935 1.00 0.00 H new ATOM 745 N ASN A 43 -2.835 -4.956 4.764 1.00 0.00 N ATOM 746 CA ASN A 43 -1.810 -5.107 5.805 1.00 0.00 C ATOM 747 C ASN A 43 -1.955 -6.430 6.552 1.00 0.00 C ATOM 748 O ASN A 43 -3.003 -7.075 6.498 1.00 0.00 O ATOM 749 CB ASN A 43 -1.904 -3.972 6.826 1.00 0.00 C ATOM 750 CG ASN A 43 -0.635 -3.826 7.644 1.00 0.00 C ATOM 751 OD1 ASN A 43 0.398 -4.409 7.313 1.00 0.00 O ATOM 752 ND2 ASN A 43 -0.705 -3.052 8.721 1.00 0.00 N ATOM 0 H ASN A 43 -3.783 -4.831 5.120 1.00 0.00 H new ATOM 0 HA ASN A 43 -0.845 -5.082 5.299 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.109 -3.036 6.307 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.745 -4.156 7.494 1.00 0.00 H new ATOM 0 HD21 ASN A 43 0.117 -2.922 9.310 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -1.581 -2.587 8.959 1.00 0.00 H new ATOM 759 N ALA A 44 -0.905 -6.805 7.286 1.00 0.00 N ATOM 760 CA ALA A 44 -0.927 -8.026 8.085 1.00 0.00 C ATOM 761 C ALA A 44 -2.005 -7.943 9.170 1.00 0.00 C ATOM 762 O ALA A 44 -2.421 -8.961 9.724 1.00 0.00 O ATOM 763 CB ALA A 44 0.439 -8.273 8.715 1.00 0.00 C ATOM 0 H ALA A 44 -0.032 -6.280 7.342 1.00 0.00 H new ATOM 0 HA ALA A 44 -1.165 -8.862 7.427 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.406 -9.187 9.308 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.188 -8.376 7.930 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.700 -7.433 9.358 1.00 0.00 H new ATOM 769 N ALA A 45 -2.459 -6.717 9.459 1.00 0.00 N ATOM 770 CA ALA A 45 -3.493 -6.484 10.458 1.00 0.00 C ATOM 771 C ALA A 45 -4.897 -6.738 9.901 1.00 0.00 C ATOM 772 O ALA A 45 -5.886 -6.477 10.583 1.00 0.00 O ATOM 773 CB ALA A 45 -3.394 -5.057 10.978 1.00 0.00 C ATOM 0 H ALA A 45 -2.119 -5.868 9.007 1.00 0.00 H new ATOM 0 HA ALA A 45 -3.330 -7.189 11.273 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -4.169 -4.887 11.725 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.414 -4.902 11.430 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.527 -4.359 10.152 1.00 0.00 H new ATOM 779 N ASN A 46 -4.982 -7.240 8.663 1.00 0.00 N ATOM 780 CA ASN A 46 -6.261 -7.518 8.019 1.00 0.00 C ATOM 781 C ASN A 46 -7.024 -6.236 7.703 1.00 0.00 C ATOM 782 O ASN A 46 -8.249 -6.247 7.575 1.00 0.00 O ATOM 783 CB ASN A 46 -7.111 -8.450 8.881 1.00 0.00 C ATOM 784 CG ASN A 46 -6.469 -9.812 9.057 1.00 0.00 C ATOM 785 OD1 ASN A 46 -5.653 -10.237 8.238 1.00 0.00 O ATOM 786 ND2 ASN A 46 -6.833 -10.503 10.130 1.00 0.00 N ATOM 0 H ASN A 46 -4.170 -7.462 8.087 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.048 -8.017 7.074 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.268 -7.995 9.859 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -8.093 -8.570 8.424 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -6.433 -11.425 10.302 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -7.513 -10.112 10.782 1.00 0.00 H new ATOM 793 N ARG A 47 -6.291 -5.136 7.550 1.00 0.00 N ATOM 794 CA ARG A 47 -6.893 -3.852 7.216 1.00 0.00 C ATOM 795 C ARG A 47 -6.490 -3.448 5.804 1.00 0.00 C ATOM 796 O ARG A 47 -5.307 -3.460 5.462 1.00 0.00 O ATOM 797 CB ARG A 47 -6.466 -2.774 8.214 1.00 0.00 C ATOM 798 CG ARG A 47 -7.093 -2.943 9.587 1.00 0.00 C ATOM 799 CD ARG A 47 -6.699 -1.812 10.521 1.00 0.00 C ATOM 800 NE ARG A 47 -7.248 -1.993 11.865 1.00 0.00 N ATOM 801 CZ ARG A 47 -6.690 -2.753 12.805 1.00 0.00 C ATOM 802 NH1 ARG A 47 -5.560 -3.408 12.567 1.00 0.00 N ATOM 803 NH2 ARG A 47 -7.266 -2.857 13.994 1.00 0.00 N ATOM 0 H ARG A 47 -5.277 -5.110 7.653 1.00 0.00 H new ATOM 0 HA ARG A 47 -7.977 -3.952 7.268 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -5.381 -2.790 8.314 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -6.735 -1.795 7.818 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -8.178 -2.976 9.491 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -6.782 -3.896 10.016 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.612 -1.752 10.579 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -7.049 -0.865 10.111 1.00 0.00 H new ATOM 0 HE ARG A 47 -8.114 -1.506 12.097 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -5.109 -3.332 11.655 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -5.143 -3.987 13.296 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -8.133 -2.356 14.186 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -6.842 -3.438 14.717 1.00 0.00 H new ATOM 817 N THR A 48 -7.472 -3.103 4.983 1.00 0.00 N ATOM 818 CA THR A 48 -7.205 -2.706 3.603 1.00 0.00 C ATOM 819 C THR A 48 -7.634 -1.257 3.357 1.00 0.00 C ATOM 820 O THR A 48 -8.521 -0.744 4.040 1.00 0.00 O ATOM 821 CB THR A 48 -7.938 -3.640 2.636 1.00 0.00 C ATOM 822 OG1 THR A 48 -9.334 -3.617 2.879 1.00 0.00 O ATOM 823 CG2 THR A 48 -7.482 -5.078 2.731 1.00 0.00 C ATOM 0 H THR A 48 -8.458 -3.089 5.245 1.00 0.00 H new ATOM 0 HA THR A 48 -6.132 -2.780 3.429 1.00 0.00 H new ATOM 0 HB THR A 48 -7.702 -3.266 1.640 1.00 0.00 H new ATOM 0 HG1 THR A 48 -9.785 -4.218 2.251 1.00 0.00 H new ATOM 0 HG21 THR A 48 -8.042 -5.685 2.019 1.00 0.00 H new ATOM 0 HG22 THR A 48 -6.418 -5.138 2.502 1.00 0.00 H new ATOM 0 HG23 THR A 48 -7.657 -5.449 3.741 1.00 0.00 H new ATOM 831 N GLY A 49 -7.000 -0.598 2.383 1.00 0.00 N ATOM 832 CA GLY A 49 -7.340 0.787 2.084 1.00 0.00 C ATOM 833 C GLY A 49 -6.666 1.322 0.826 1.00 0.00 C ATOM 834 O GLY A 49 -5.771 0.681 0.277 1.00 0.00 O ATOM 0 H GLY A 49 -6.263 -0.996 1.801 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -8.421 0.871 1.971 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -7.059 1.413 2.931 1.00 0.00 H new ATOM 838 N TYR A 50 -7.105 2.499 0.362 1.00 0.00 N ATOM 839 CA TYR A 50 -6.549 3.115 -0.844 1.00 0.00 C ATOM 840 C TYR A 50 -5.594 4.263 -0.514 1.00 0.00 C ATOM 841 O TYR A 50 -6.031 5.349 -0.148 1.00 0.00 O ATOM 842 CB TYR A 50 -7.674 3.659 -1.727 1.00 0.00 C ATOM 843 CG TYR A 50 -8.623 2.606 -2.236 1.00 0.00 C ATOM 844 CD1 TYR A 50 -9.755 2.227 -1.480 1.00 0.00 C ATOM 845 CD2 TYR A 50 -8.408 1.982 -3.483 1.00 0.00 C ATOM 846 CE1 TYR A 50 -10.644 1.251 -1.952 1.00 0.00 C ATOM 847 CE2 TYR A 50 -9.294 1.009 -3.963 1.00 0.00 C ATOM 848 CZ TYR A 50 -10.409 0.645 -3.194 1.00 0.00 C ATOM 849 OH TYR A 50 -11.276 -0.310 -3.661 1.00 0.00 O ATOM 0 H TYR A 50 -7.845 3.043 0.806 1.00 0.00 H new ATOM 0 HA TYR A 50 -5.993 2.338 -1.368 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -8.240 4.399 -1.161 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -7.234 4.178 -2.579 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -9.938 2.696 -0.525 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -7.548 2.258 -4.076 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -11.504 0.968 -1.363 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -9.119 0.541 -4.921 1.00 0.00 H new ATOM 0 HH TYR A 50 -11.778 0.048 -4.423 1.00 0.00 H new ATOM 859 N VAL A 51 -4.294 4.030 -0.674 1.00 0.00 N ATOM 860 CA VAL A 51 -3.301 5.067 -0.408 1.00 0.00 C ATOM 861 C VAL A 51 -2.362 5.265 -1.597 1.00 0.00 C ATOM 862 O VAL A 51 -1.554 4.382 -1.895 1.00 0.00 O ATOM 863 CB VAL A 51 -2.422 4.730 0.810 1.00 0.00 C ATOM 864 CG1 VAL A 51 -3.187 4.941 2.104 1.00 0.00 C ATOM 865 CG2 VAL A 51 -1.881 3.309 0.710 1.00 0.00 C ATOM 0 H VAL A 51 -3.906 3.139 -0.984 1.00 0.00 H new ATOM 0 HA VAL A 51 -3.874 5.974 -0.216 1.00 0.00 H new ATOM 0 HB VAL A 51 -1.570 5.410 0.815 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -2.545 4.696 2.950 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -3.501 5.982 2.176 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -4.065 4.296 2.117 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -1.263 3.093 1.581 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -2.712 2.605 0.671 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -1.280 3.211 -0.194 1.00 0.00 H new ATOM 875 N PRO A 52 -2.409 6.423 -2.282 1.00 0.00 N ATOM 876 CA PRO A 52 -1.516 6.710 -3.418 1.00 0.00 C ATOM 877 C PRO A 52 -0.062 6.949 -2.983 1.00 0.00 C ATOM 878 O PRO A 52 0.623 7.798 -3.552 1.00 0.00 O ATOM 879 CB PRO A 52 -2.088 8.008 -4.016 1.00 0.00 C ATOM 880 CG PRO A 52 -3.409 8.214 -3.353 1.00 0.00 C ATOM 881 CD PRO A 52 -3.314 7.547 -2.016 1.00 0.00 C ATOM 0 HA PRO A 52 -1.483 5.871 -4.113 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -1.422 8.851 -3.831 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -2.202 7.924 -5.097 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -3.628 9.276 -3.243 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -4.214 7.782 -3.947 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -2.914 8.218 -1.256 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -4.288 7.208 -1.662 1.00 0.00 H new ATOM 889 N SER A 53 0.400 6.220 -1.966 1.00 0.00 N ATOM 890 CA SER A 53 1.746 6.381 -1.455 1.00 0.00 C ATOM 891 C SER A 53 2.790 5.941 -2.463 1.00 0.00 C ATOM 892 O SER A 53 3.179 4.774 -2.505 1.00 0.00 O ATOM 893 CB SER A 53 1.912 5.588 -0.157 1.00 0.00 C ATOM 894 OG SER A 53 3.212 5.751 0.378 1.00 0.00 O ATOM 0 H SER A 53 -0.149 5.509 -1.482 1.00 0.00 H new ATOM 0 HA SER A 53 1.899 7.442 -1.260 1.00 0.00 H new ATOM 0 HB2 SER A 53 1.172 5.918 0.572 1.00 0.00 H new ATOM 0 HB3 SER A 53 1.723 4.531 -0.346 1.00 0.00 H new ATOM 0 HG SER A 53 3.803 5.057 0.019 1.00 0.00 H new ATOM 900 N ASN A 54 3.278 6.892 -3.246 1.00 0.00 N ATOM 901 CA ASN A 54 4.321 6.605 -4.218 1.00 0.00 C ATOM 902 C ASN A 54 5.654 6.335 -3.507 1.00 0.00 C ATOM 903 O ASN A 54 6.622 5.892 -4.125 1.00 0.00 O ATOM 904 CB ASN A 54 4.465 7.768 -5.201 1.00 0.00 C ATOM 905 CG ASN A 54 3.206 7.976 -6.023 1.00 0.00 C ATOM 906 OD1 ASN A 54 2.629 7.022 -6.546 1.00 0.00 O ATOM 907 ND2 ASN A 54 2.773 9.226 -6.141 1.00 0.00 N ATOM 0 H ASN A 54 2.970 7.864 -3.227 1.00 0.00 H new ATOM 0 HA ASN A 54 4.041 5.712 -4.777 1.00 0.00 H new ATOM 0 HB2 ASN A 54 4.694 8.681 -4.652 1.00 0.00 H new ATOM 0 HB3 ASN A 54 5.306 7.577 -5.868 1.00 0.00 H new ATOM 0 HD21 ASN A 54 1.931 9.425 -6.682 1.00 0.00 H new ATOM 0 HD22 ASN A 54 3.282 9.987 -5.691 1.00 0.00 H new ATOM 914 N TYR A 55 5.687 6.601 -2.194 1.00 0.00 N ATOM 915 CA TYR A 55 6.869 6.388 -1.379 1.00 0.00 C ATOM 916 C TYR A 55 7.251 4.908 -1.299 1.00 0.00 C ATOM 917 O TYR A 55 8.354 4.572 -0.866 1.00 0.00 O ATOM 918 CB TYR A 55 6.613 6.931 0.024 1.00 0.00 C ATOM 919 CG TYR A 55 6.446 8.434 0.070 1.00 0.00 C ATOM 920 CD1 TYR A 55 7.562 9.284 0.235 1.00 0.00 C ATOM 921 CD2 TYR A 55 5.167 9.025 -0.052 1.00 0.00 C ATOM 922 CE1 TYR A 55 7.410 10.679 0.276 1.00 0.00 C ATOM 923 CE2 TYR A 55 5.008 10.418 -0.013 1.00 0.00 C ATOM 924 CZ TYR A 55 6.131 11.240 0.152 1.00 0.00 C ATOM 925 OH TYR A 55 5.977 12.605 0.192 1.00 0.00 O ATOM 0 H TYR A 55 4.889 6.970 -1.676 1.00 0.00 H new ATOM 0 HA TYR A 55 7.701 6.916 -1.845 1.00 0.00 H new ATOM 0 HB2 TYR A 55 5.716 6.462 0.428 1.00 0.00 H new ATOM 0 HB3 TYR A 55 7.442 6.646 0.672 1.00 0.00 H new ATOM 0 HD1 TYR A 55 8.548 8.854 0.331 1.00 0.00 H new ATOM 0 HD2 TYR A 55 4.299 8.394 -0.177 1.00 0.00 H new ATOM 0 HE1 TYR A 55 8.273 11.316 0.402 1.00 0.00 H new ATOM 0 HE2 TYR A 55 4.025 10.855 -0.110 1.00 0.00 H new ATOM 0 HH TYR A 55 5.029 12.830 0.091 1.00 0.00 H new ATOM 935 N VAL A 56 6.345 4.025 -1.721 1.00 0.00 N ATOM 936 CA VAL A 56 6.605 2.592 -1.697 1.00 0.00 C ATOM 937 C VAL A 56 6.611 2.039 -3.121 1.00 0.00 C ATOM 938 O VAL A 56 5.847 2.491 -3.974 1.00 0.00 O ATOM 939 CB VAL A 56 5.546 1.852 -0.848 1.00 0.00 C ATOM 940 CG1 VAL A 56 4.144 2.173 -1.341 1.00 0.00 C ATOM 941 CG2 VAL A 56 5.785 0.348 -0.852 1.00 0.00 C ATOM 0 H VAL A 56 5.426 4.281 -2.083 1.00 0.00 H new ATOM 0 HA VAL A 56 7.582 2.429 -1.243 1.00 0.00 H new ATOM 0 HB VAL A 56 5.640 2.202 0.180 1.00 0.00 H new ATOM 0 HG11 VAL A 56 3.413 1.642 -0.730 1.00 0.00 H new ATOM 0 HG12 VAL A 56 3.969 3.246 -1.266 1.00 0.00 H new ATOM 0 HG13 VAL A 56 4.043 1.861 -2.380 1.00 0.00 H new ATOM 0 HG21 VAL A 56 5.024 -0.143 -0.246 1.00 0.00 H new ATOM 0 HG22 VAL A 56 5.732 -0.026 -1.874 1.00 0.00 H new ATOM 0 HG23 VAL A 56 6.771 0.135 -0.438 1.00 0.00 H new ATOM 951 N GLU A 57 7.485 1.072 -3.377 1.00 0.00 N ATOM 952 CA GLU A 57 7.593 0.476 -4.705 1.00 0.00 C ATOM 953 C GLU A 57 8.007 -0.990 -4.624 1.00 0.00 C ATOM 954 O GLU A 57 8.547 -1.439 -3.614 1.00 0.00 O ATOM 955 CB GLU A 57 8.603 1.260 -5.547 1.00 0.00 C ATOM 956 CG GLU A 57 8.733 0.760 -6.978 1.00 0.00 C ATOM 957 CD GLU A 57 7.423 0.812 -7.741 1.00 0.00 C ATOM 958 OE1 GLU A 57 7.346 0.202 -8.828 1.00 0.00 O ATOM 959 OE2 GLU A 57 6.473 1.460 -7.251 1.00 0.00 O ATOM 0 H GLU A 57 8.127 0.685 -2.686 1.00 0.00 H new ATOM 0 HA GLU A 57 6.612 0.522 -5.178 1.00 0.00 H new ATOM 0 HB2 GLU A 57 8.309 2.310 -5.565 1.00 0.00 H new ATOM 0 HB3 GLU A 57 9.579 1.210 -5.065 1.00 0.00 H new ATOM 0 HG2 GLU A 57 9.477 1.360 -7.501 1.00 0.00 H new ATOM 0 HG3 GLU A 57 9.101 -0.266 -6.967 1.00 0.00 H new ATOM 967 N ARG A 58 7.749 -1.733 -5.697 1.00 0.00 N ATOM 968 CA ARG A 58 8.091 -3.150 -5.745 1.00 0.00 C ATOM 969 C ARG A 58 9.602 -3.343 -5.870 1.00 0.00 C ATOM 970 O ARG A 58 10.254 -2.683 -6.679 1.00 0.00 O ATOM 971 CB ARG A 58 7.403 -3.827 -6.934 1.00 0.00 C ATOM 972 CG ARG A 58 7.618 -5.334 -6.984 1.00 0.00 C ATOM 973 CD ARG A 58 6.584 -6.021 -7.862 1.00 0.00 C ATOM 974 NE ARG A 58 6.812 -7.464 -7.952 1.00 0.00 N ATOM 975 CZ ARG A 58 7.669 -8.035 -8.799 1.00 0.00 C ATOM 976 NH1 ARG A 58 8.394 -7.298 -9.632 1.00 0.00 N ATOM 977 NH2 ARG A 58 7.802 -9.354 -8.811 1.00 0.00 N ATOM 0 H ARG A 58 7.305 -1.377 -6.543 1.00 0.00 H new ATOM 0 HA ARG A 58 7.748 -3.604 -4.816 1.00 0.00 H new ATOM 0 HB2 ARG A 58 6.333 -3.622 -6.889 1.00 0.00 H new ATOM 0 HB3 ARG A 58 7.774 -3.384 -7.858 1.00 0.00 H new ATOM 0 HG2 ARG A 58 8.617 -5.547 -7.364 1.00 0.00 H new ATOM 0 HG3 ARG A 58 7.567 -5.742 -5.975 1.00 0.00 H new ATOM 0 HD2 ARG A 58 5.588 -5.836 -7.461 1.00 0.00 H new ATOM 0 HD3 ARG A 58 6.611 -5.587 -8.861 1.00 0.00 H new ATOM 0 HE ARG A 58 6.282 -8.071 -7.327 1.00 0.00 H new ATOM 0 HH11 ARG A 58 8.299 -6.282 -9.629 1.00 0.00 H new ATOM 0 HH12 ARG A 58 9.046 -7.747 -10.275 1.00 0.00 H new ATOM 0 HH21 ARG A 58 7.250 -9.928 -8.174 1.00 0.00 H new ATOM 0 HH22 ARG A 58 8.456 -9.795 -9.457 1.00 0.00 H new ATOM 991 N LYS A 59 10.153 -4.262 -5.081 1.00 0.00 N ATOM 992 CA LYS A 59 11.586 -4.551 -5.122 1.00 0.00 C ATOM 993 C LYS A 59 12.419 -3.288 -4.907 1.00 0.00 C ATOM 994 O LYS A 59 12.884 -3.073 -3.767 1.00 0.00 O ATOM 995 CB LYS A 59 11.952 -5.197 -6.459 1.00 0.00 C ATOM 996 CG LYS A 59 11.344 -6.576 -6.650 1.00 0.00 C ATOM 997 CD LYS A 59 11.624 -7.130 -8.037 1.00 0.00 C ATOM 998 CE LYS A 59 11.072 -8.538 -8.192 1.00 0.00 C ATOM 999 NZ LYS A 59 11.260 -9.070 -9.571 1.00 0.00 N ATOM 0 H LYS A 59 9.630 -4.820 -4.406 1.00 0.00 H new ATOM 0 HA LYS A 59 11.811 -5.243 -4.310 1.00 0.00 H new ATOM 0 HB2 LYS A 59 11.623 -4.547 -7.270 1.00 0.00 H new ATOM 0 HB3 LYS A 59 13.037 -5.273 -6.532 1.00 0.00 H new ATOM 0 HG2 LYS A 59 11.745 -7.257 -5.899 1.00 0.00 H new ATOM 0 HG3 LYS A 59 10.267 -6.524 -6.490 1.00 0.00 H new ATOM 0 HD2 LYS A 59 11.178 -6.478 -8.788 1.00 0.00 H new ATOM 0 HD3 LYS A 59 12.699 -7.137 -8.218 1.00 0.00 H new ATOM 0 HE2 LYS A 59 11.565 -9.200 -7.479 1.00 0.00 H new ATOM 0 HE3 LYS A 59 10.010 -8.539 -7.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 10.697 -9.937 -9.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 10.949 -8.359 -10.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 12.265 -9.287 -9.725 1.00 0.00 H new