USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 326 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 8 HIS : no HD1:sc= -1.84! K(o=-1.8!,f=-3.3) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -143:sc= -0.19 (180deg=-1.73!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -0.0138 K(o=-0.014,f=-0.61) USER MOD Single : A 19 CYS SG : rot -150:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc=-0.00867 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 142:sc= 0.19 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 HIS : no HD1:sc= -0.0899 X(o=-0.09,f=-0.0094) USER MOD Single : A 38 GLN : amide:sc= -0.358 K(o=-0.36,f=-2.6!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 97 N LEU A 7 3.658 -2.436 -4.284 1.00 0.00 N ATOM 98 CA LEU A 7 3.203 -2.874 -2.969 1.00 0.00 C ATOM 99 C LEU A 7 3.466 -4.363 -2.769 1.00 0.00 C ATOM 100 O LEU A 7 4.226 -4.757 -1.884 1.00 0.00 O ATOM 101 CB LEU A 7 1.711 -2.580 -2.800 1.00 0.00 C ATOM 102 CG LEU A 7 1.298 -1.113 -2.921 1.00 0.00 C ATOM 103 CD1 LEU A 7 -0.207 -0.996 -3.109 1.00 0.00 C ATOM 104 CD2 LEU A 7 1.746 -0.331 -1.695 1.00 0.00 C ATOM 0 HA LEU A 7 3.764 -2.321 -2.215 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.161 -3.154 -3.546 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.398 -2.945 -1.822 1.00 0.00 H new ATOM 0 HG LEU A 7 1.787 -0.688 -3.798 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.483 0.055 -3.193 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.502 -1.522 -4.017 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.716 -1.437 -2.252 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.444 0.711 -1.798 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.285 -0.756 -0.804 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.831 -0.387 -1.604 1.00 0.00 H new ATOM 116 N HIS A 8 2.834 -5.187 -3.599 1.00 0.00 N ATOM 117 CA HIS A 8 3.002 -6.633 -3.515 1.00 0.00 C ATOM 118 C HIS A 8 4.450 -6.995 -3.198 1.00 0.00 C ATOM 119 O HIS A 8 4.717 -7.861 -2.365 1.00 0.00 O ATOM 120 CB HIS A 8 2.574 -7.294 -4.826 1.00 0.00 C ATOM 121 CG HIS A 8 3.161 -6.648 -6.042 1.00 0.00 C ATOM 122 ND1 HIS A 8 2.790 -5.395 -6.482 1.00 0.00 N ATOM 123 CD2 HIS A 8 4.101 -7.087 -6.912 1.00 0.00 C ATOM 124 CE1 HIS A 8 3.474 -5.093 -7.571 1.00 0.00 C ATOM 125 NE2 HIS A 8 4.277 -6.103 -7.853 1.00 0.00 N ATOM 0 H HIS A 8 2.201 -4.878 -4.337 1.00 0.00 H new ATOM 0 HA HIS A 8 2.369 -7.001 -2.707 1.00 0.00 H new ATOM 0 HB2 HIS A 8 2.866 -8.344 -4.806 1.00 0.00 H new ATOM 0 HB3 HIS A 8 1.487 -7.267 -4.899 1.00 0.00 H new ATOM 0 HD2 HIS A 8 4.617 -8.035 -6.873 1.00 0.00 H new ATOM 0 HE1 HIS A 8 3.391 -4.176 -8.135 1.00 0.00 H new ATOM 0 HE2 HIS A 8 4.923 -6.145 -8.641 1.00 0.00 H new ATOM 133 N LYS A 9 5.382 -6.327 -3.870 1.00 0.00 N ATOM 134 CA LYS A 9 6.803 -6.576 -3.660 1.00 0.00 C ATOM 135 C LYS A 9 7.218 -6.201 -2.241 1.00 0.00 C ATOM 136 O LYS A 9 7.934 -6.949 -1.574 1.00 0.00 O ATOM 137 CB LYS A 9 7.635 -5.785 -4.672 1.00 0.00 C ATOM 138 CG LYS A 9 7.432 -6.235 -6.109 1.00 0.00 C ATOM 139 CD LYS A 9 8.244 -7.480 -6.424 1.00 0.00 C ATOM 140 CE LYS A 9 9.673 -7.131 -6.811 1.00 0.00 C ATOM 141 NZ LYS A 9 9.769 -6.679 -8.226 1.00 0.00 N ATOM 0 H LYS A 9 5.178 -5.609 -4.565 1.00 0.00 H new ATOM 0 HA LYS A 9 6.984 -7.641 -3.803 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.381 -4.728 -4.592 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.690 -5.880 -4.416 1.00 0.00 H new ATOM 0 HG2 LYS A 9 6.375 -6.436 -6.282 1.00 0.00 H new ATOM 0 HG3 LYS A 9 7.719 -5.431 -6.787 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.252 -8.140 -5.556 1.00 0.00 H new ATOM 0 HD3 LYS A 9 7.769 -8.029 -7.237 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.046 -6.346 -6.153 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.312 -8.002 -6.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 10.758 -6.451 -8.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.437 -7.437 -8.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.179 -5.833 -8.361 1.00 0.00 H new ATOM 155 N LEU A 10 6.764 -5.039 -1.785 1.00 0.00 N ATOM 156 CA LEU A 10 7.087 -4.565 -0.444 1.00 0.00 C ATOM 157 C LEU A 10 6.788 -5.637 0.600 1.00 0.00 C ATOM 158 O LEU A 10 5.681 -6.171 0.657 1.00 0.00 O ATOM 159 CB LEU A 10 6.296 -3.294 -0.126 1.00 0.00 C ATOM 160 CG LEU A 10 6.716 -2.035 -0.885 1.00 0.00 C ATOM 161 CD1 LEU A 10 5.768 -0.886 -0.579 1.00 0.00 C ATOM 162 CD2 LEU A 10 8.148 -1.655 -0.537 1.00 0.00 C ATOM 0 H LEU A 10 6.171 -4.408 -2.324 1.00 0.00 H new ATOM 0 HA LEU A 10 8.153 -4.340 -0.413 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.243 -3.484 -0.333 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.380 -3.095 0.942 1.00 0.00 H new ATOM 0 HG LEU A 10 6.667 -2.245 -1.953 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.083 0.001 -1.128 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.756 -1.159 -0.880 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.784 -0.676 0.490 1.00 0.00 H new ATOM 0 HD21 LEU A 10 8.430 -0.757 -1.086 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.224 -1.464 0.534 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.817 -2.471 -0.809 1.00 0.00 H new ATOM 174 N LYS A 11 7.783 -5.946 1.424 1.00 0.00 N ATOM 175 CA LYS A 11 7.628 -6.951 2.469 1.00 0.00 C ATOM 176 C LYS A 11 6.588 -6.513 3.495 1.00 0.00 C ATOM 177 O LYS A 11 6.077 -5.394 3.438 1.00 0.00 O ATOM 178 CB LYS A 11 8.968 -7.208 3.162 1.00 0.00 C ATOM 179 CG LYS A 11 10.058 -7.689 2.219 1.00 0.00 C ATOM 180 CD LYS A 11 11.429 -7.619 2.870 1.00 0.00 C ATOM 181 CE LYS A 11 11.714 -8.858 3.705 1.00 0.00 C ATOM 182 NZ LYS A 11 11.017 -8.814 5.020 1.00 0.00 N ATOM 0 H LYS A 11 8.707 -5.514 1.388 1.00 0.00 H new ATOM 0 HA LYS A 11 7.285 -7.874 2.002 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.298 -6.290 3.648 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.825 -7.950 3.947 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.851 -8.715 1.915 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.052 -7.081 1.314 1.00 0.00 H new ATOM 0 HD2 LYS A 11 12.193 -7.514 2.100 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.488 -6.732 3.501 1.00 0.00 H new ATOM 0 HE2 LYS A 11 11.399 -9.746 3.157 1.00 0.00 H new ATOM 0 HE3 LYS A 11 12.788 -8.948 3.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.628 -9.232 5.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.806 -7.826 5.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.130 -9.353 4.961 1.00 0.00 H new ATOM 196 N LEU A 12 6.280 -7.401 4.434 1.00 0.00 N ATOM 197 CA LEU A 12 5.302 -7.106 5.475 1.00 0.00 C ATOM 198 C LEU A 12 5.707 -5.866 6.267 1.00 0.00 C ATOM 199 O LEU A 12 4.883 -4.993 6.536 1.00 0.00 O ATOM 200 CB LEU A 12 5.155 -8.301 6.418 1.00 0.00 C ATOM 201 CG LEU A 12 3.978 -8.246 7.393 1.00 0.00 C ATOM 202 CD1 LEU A 12 2.665 -8.458 6.657 1.00 0.00 C ATOM 203 CD2 LEU A 12 4.149 -9.283 8.494 1.00 0.00 C ATOM 0 H LEU A 12 6.694 -8.331 4.496 1.00 0.00 H new ATOM 0 HA LEU A 12 4.344 -6.911 4.994 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.060 -9.204 5.815 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.075 -8.398 6.995 1.00 0.00 H new ATOM 0 HG LEU A 12 3.957 -7.258 7.852 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.839 -8.416 7.367 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.539 -7.678 5.906 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.675 -9.433 6.169 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.303 -9.230 9.179 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.196 -10.278 8.052 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.071 -9.085 9.041 1.00 0.00 H new ATOM 215 N ALA A 13 6.982 -5.795 6.634 1.00 0.00 N ATOM 216 CA ALA A 13 7.498 -4.661 7.390 1.00 0.00 C ATOM 217 C ALA A 13 7.299 -3.356 6.627 1.00 0.00 C ATOM 218 O ALA A 13 6.949 -2.332 7.211 1.00 0.00 O ATOM 219 CB ALA A 13 8.970 -4.867 7.713 1.00 0.00 C ATOM 0 H ALA A 13 7.677 -6.510 6.420 1.00 0.00 H new ATOM 0 HA ALA A 13 6.939 -4.594 8.323 1.00 0.00 H new ATOM 0 HB1 ALA A 13 9.342 -4.012 8.278 1.00 0.00 H new ATOM 0 HB2 ALA A 13 9.089 -5.773 8.307 1.00 0.00 H new ATOM 0 HB3 ALA A 13 9.536 -4.963 6.786 1.00 0.00 H new ATOM 225 N GLU A 14 7.526 -3.402 5.317 1.00 0.00 N ATOM 226 CA GLU A 14 7.373 -2.221 4.475 1.00 0.00 C ATOM 227 C GLU A 14 5.918 -1.762 4.441 1.00 0.00 C ATOM 228 O GLU A 14 5.628 -0.570 4.545 1.00 0.00 O ATOM 229 CB GLU A 14 7.860 -2.515 3.055 1.00 0.00 C ATOM 230 CG GLU A 14 9.365 -2.697 2.953 1.00 0.00 C ATOM 231 CD GLU A 14 10.132 -1.455 3.362 1.00 0.00 C ATOM 232 OE1 GLU A 14 10.414 -1.302 4.569 1.00 0.00 O ATOM 233 OE2 GLU A 14 10.451 -0.636 2.475 1.00 0.00 O ATOM 0 H GLU A 14 7.816 -4.243 4.817 1.00 0.00 H new ATOM 0 HA GLU A 14 7.978 -1.421 4.901 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.368 -3.417 2.691 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.556 -1.699 2.399 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.670 -3.532 3.584 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.627 -2.960 1.928 1.00 0.00 H new ATOM 240 N LEU A 15 5.006 -2.717 4.293 1.00 0.00 N ATOM 241 CA LEU A 15 3.580 -2.412 4.244 1.00 0.00 C ATOM 242 C LEU A 15 3.119 -1.756 5.542 1.00 0.00 C ATOM 243 O LEU A 15 2.408 -0.751 5.524 1.00 0.00 O ATOM 244 CB LEU A 15 2.774 -3.687 3.989 1.00 0.00 C ATOM 245 CG LEU A 15 3.094 -4.436 2.695 1.00 0.00 C ATOM 246 CD1 LEU A 15 2.446 -5.811 2.699 1.00 0.00 C ATOM 247 CD2 LEU A 15 2.635 -3.632 1.487 1.00 0.00 C ATOM 0 H LEU A 15 5.228 -3.709 4.205 1.00 0.00 H new ATOM 0 HA LEU A 15 3.411 -1.713 3.425 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.932 -4.366 4.827 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.715 -3.428 3.983 1.00 0.00 H new ATOM 0 HG LEU A 15 4.174 -4.567 2.631 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.685 -6.329 1.770 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.823 -6.388 3.543 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.365 -5.703 2.786 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.871 -4.180 0.575 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.559 -3.470 1.545 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.147 -2.670 1.475 1.00 0.00 H new ATOM 259 N LYS A 16 3.529 -2.331 6.667 1.00 0.00 N ATOM 260 CA LYS A 16 3.161 -1.801 7.975 1.00 0.00 C ATOM 261 C LYS A 16 3.620 -0.354 8.125 1.00 0.00 C ATOM 262 O LYS A 16 2.886 0.488 8.641 1.00 0.00 O ATOM 263 CB LYS A 16 3.773 -2.659 9.086 1.00 0.00 C ATOM 264 CG LYS A 16 2.911 -3.845 9.482 1.00 0.00 C ATOM 265 CD LYS A 16 3.391 -4.475 10.779 1.00 0.00 C ATOM 266 CE LYS A 16 2.288 -5.277 11.451 1.00 0.00 C ATOM 267 NZ LYS A 16 2.794 -6.043 12.624 1.00 0.00 N ATOM 0 H LYS A 16 4.116 -3.164 6.700 1.00 0.00 H new ATOM 0 HA LYS A 16 2.075 -1.829 8.058 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.747 -3.022 8.759 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.943 -2.035 9.963 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.876 -3.522 9.594 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.928 -4.590 8.686 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.242 -5.125 10.576 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.739 -3.695 11.456 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.494 -4.603 11.773 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.849 -5.966 10.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.012 -6.576 13.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.534 -6.704 12.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.190 -5.384 13.324 1.00 0.00 H new ATOM 281 N GLN A 17 4.837 -0.074 7.669 1.00 0.00 N ATOM 282 CA GLN A 17 5.392 1.272 7.752 1.00 0.00 C ATOM 283 C GLN A 17 4.527 2.265 6.984 1.00 0.00 C ATOM 284 O GLN A 17 4.248 3.362 7.466 1.00 0.00 O ATOM 285 CB GLN A 17 6.821 1.292 7.207 1.00 0.00 C ATOM 286 CG GLN A 17 7.507 2.641 7.347 1.00 0.00 C ATOM 287 CD GLN A 17 8.026 2.889 8.750 1.00 0.00 C ATOM 288 OE1 GLN A 17 8.598 1.999 9.379 1.00 0.00 O ATOM 289 NE2 GLN A 17 7.828 4.104 9.248 1.00 0.00 N ATOM 0 H GLN A 17 5.457 -0.760 7.239 1.00 0.00 H new ATOM 0 HA GLN A 17 5.408 1.568 8.801 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.410 0.538 7.729 1.00 0.00 H new ATOM 0 HB3 GLN A 17 6.803 1.010 6.154 1.00 0.00 H new ATOM 0 HG2 GLN A 17 8.336 2.698 6.642 1.00 0.00 H new ATOM 0 HG3 GLN A 17 6.805 3.431 7.078 1.00 0.00 H new ATOM 0 HE21 GLN A 17 7.349 4.812 8.691 1.00 0.00 H new ATOM 0 HE22 GLN A 17 8.155 4.330 10.187 1.00 0.00 H new ATOM 298 N GLU A 18 4.107 1.873 5.785 1.00 0.00 N ATOM 299 CA GLU A 18 3.276 2.731 4.949 1.00 0.00 C ATOM 300 C GLU A 18 1.982 3.102 5.668 1.00 0.00 C ATOM 301 O GLU A 18 1.560 4.259 5.653 1.00 0.00 O ATOM 302 CB GLU A 18 2.955 2.035 3.625 1.00 0.00 C ATOM 303 CG GLU A 18 4.188 1.652 2.824 1.00 0.00 C ATOM 304 CD GLU A 18 3.938 1.662 1.328 1.00 0.00 C ATOM 305 OE1 GLU A 18 3.509 0.619 0.792 1.00 0.00 O ATOM 306 OE2 GLU A 18 4.172 2.712 0.695 1.00 0.00 O ATOM 0 H GLU A 18 4.329 0.967 5.371 1.00 0.00 H new ATOM 0 HA GLU A 18 3.833 3.645 4.744 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.371 1.137 3.828 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.329 2.692 3.021 1.00 0.00 H new ATOM 0 HG2 GLU A 18 4.998 2.343 3.058 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.519 0.659 3.127 1.00 0.00 H new ATOM 313 N CYS A 19 1.356 2.112 6.296 1.00 0.00 N ATOM 314 CA CYS A 19 0.109 2.333 7.020 1.00 0.00 C ATOM 315 C CYS A 19 0.314 3.315 8.169 1.00 0.00 C ATOM 316 O CYS A 19 -0.553 4.142 8.455 1.00 0.00 O ATOM 317 CB CYS A 19 -0.434 1.008 7.556 1.00 0.00 C ATOM 318 SG CYS A 19 -1.236 -0.022 6.305 1.00 0.00 S ATOM 0 H CYS A 19 1.692 1.149 6.318 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.615 2.760 6.326 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.386 0.446 8.003 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.149 1.216 8.352 1.00 0.00 H new ATOM 0 HG CYS A 19 -2.166 -0.739 6.864 1.00 0.00 H new ATOM 324 N LEU A 20 1.465 3.218 8.825 1.00 0.00 N ATOM 325 CA LEU A 20 1.784 4.097 9.944 1.00 0.00 C ATOM 326 C LEU A 20 1.820 5.556 9.498 1.00 0.00 C ATOM 327 O LEU A 20 1.242 6.428 10.147 1.00 0.00 O ATOM 328 CB LEU A 20 3.129 3.706 10.558 1.00 0.00 C ATOM 329 CG LEU A 20 3.302 4.011 12.047 1.00 0.00 C ATOM 330 CD1 LEU A 20 4.520 3.289 12.602 1.00 0.00 C ATOM 331 CD2 LEU A 20 3.419 5.511 12.274 1.00 0.00 C ATOM 0 H LEU A 20 2.193 2.539 8.601 1.00 0.00 H new ATOM 0 HA LEU A 20 1.002 3.986 10.696 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.277 2.637 10.407 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.919 4.218 10.009 1.00 0.00 H new ATOM 0 HG LEU A 20 2.420 3.651 12.577 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.627 3.518 13.662 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.395 2.214 12.474 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.412 3.617 12.068 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.541 5.709 13.339 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.283 5.895 11.732 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.516 6.005 11.914 1.00 0.00 H new ATOM 343 N ALA A 21 2.501 5.812 8.386 1.00 0.00 N ATOM 344 CA ALA A 21 2.609 7.164 7.852 1.00 0.00 C ATOM 345 C ALA A 21 1.268 7.650 7.313 1.00 0.00 C ATOM 346 O ALA A 21 0.903 8.813 7.486 1.00 0.00 O ATOM 347 CB ALA A 21 3.668 7.217 6.761 1.00 0.00 C ATOM 0 H ALA A 21 2.986 5.101 7.838 1.00 0.00 H new ATOM 0 HA ALA A 21 2.906 7.827 8.665 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.738 8.232 6.371 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.632 6.920 7.175 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.394 6.537 5.955 1.00 0.00 H new ATOM 353 N ARG A 22 0.538 6.752 6.659 1.00 0.00 N ATOM 354 CA ARG A 22 -0.763 7.091 6.093 1.00 0.00 C ATOM 355 C ARG A 22 -1.756 7.455 7.193 1.00 0.00 C ATOM 356 O ARG A 22 -2.667 8.253 6.981 1.00 0.00 O ATOM 357 CB ARG A 22 -1.304 5.921 5.269 1.00 0.00 C ATOM 358 CG ARG A 22 -0.624 5.760 3.920 1.00 0.00 C ATOM 359 CD ARG A 22 -1.564 5.151 2.891 1.00 0.00 C ATOM 360 NE ARG A 22 -1.226 5.560 1.531 1.00 0.00 N ATOM 361 CZ ARG A 22 -0.151 5.130 0.880 1.00 0.00 C ATOM 362 NH1 ARG A 22 0.685 4.281 1.462 1.00 0.00 N ATOM 363 NH2 ARG A 22 0.089 5.547 -0.356 1.00 0.00 N ATOM 0 H ARG A 22 0.825 5.785 6.508 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.635 7.956 5.443 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.184 5.000 5.839 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.374 6.062 5.113 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.278 6.732 3.568 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.257 5.128 4.029 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.525 4.064 2.963 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.588 5.449 3.115 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.849 6.212 1.055 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.503 3.957 2.412 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.510 3.952 0.960 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.552 6.199 -0.808 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.915 5.216 -0.855 1.00 0.00 H new ATOM 377 N GLY A 23 -1.572 6.863 8.370 1.00 0.00 N ATOM 378 CA GLY A 23 -2.459 7.137 9.485 1.00 0.00 C ATOM 379 C GLY A 23 -3.501 6.054 9.677 1.00 0.00 C ATOM 380 O GLY A 23 -4.569 6.301 10.239 1.00 0.00 O ATOM 0 H GLY A 23 -0.824 6.199 8.570 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.871 7.236 10.397 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.958 8.092 9.322 1.00 0.00 H new ATOM 384 N LEU A 24 -3.194 4.850 9.207 1.00 0.00 N ATOM 385 CA LEU A 24 -4.113 3.723 9.328 1.00 0.00 C ATOM 386 C LEU A 24 -3.625 2.733 10.382 1.00 0.00 C ATOM 387 O LEU A 24 -2.631 2.979 11.064 1.00 0.00 O ATOM 388 CB LEU A 24 -4.266 3.017 7.980 1.00 0.00 C ATOM 389 CG LEU A 24 -4.671 3.902 6.801 1.00 0.00 C ATOM 390 CD1 LEU A 24 -4.320 3.229 5.483 1.00 0.00 C ATOM 391 CD2 LEU A 24 -6.157 4.222 6.860 1.00 0.00 C ATOM 0 H LEU A 24 -2.315 4.629 8.738 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.083 4.109 9.641 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.320 2.533 7.737 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.010 2.228 8.088 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.116 4.838 6.866 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.616 3.874 4.655 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.245 3.052 5.440 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.847 2.278 5.408 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.427 4.853 6.013 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.730 3.296 6.820 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.380 4.747 7.789 1.00 0.00 H new ATOM 403 N GLU A 25 -4.331 1.614 10.506 1.00 0.00 N ATOM 404 CA GLU A 25 -3.969 0.586 11.475 1.00 0.00 C ATOM 405 C GLU A 25 -3.074 -0.472 10.837 1.00 0.00 C ATOM 406 O GLU A 25 -3.067 -0.644 9.617 1.00 0.00 O ATOM 407 CB GLU A 25 -5.225 -0.071 12.049 1.00 0.00 C ATOM 408 CG GLU A 25 -5.059 -0.557 13.479 1.00 0.00 C ATOM 409 CD GLU A 25 -6.377 -0.944 14.121 1.00 0.00 C ATOM 410 OE1 GLU A 25 -6.828 -2.088 13.904 1.00 0.00 O ATOM 411 OE2 GLU A 25 -6.958 -0.103 14.839 1.00 0.00 O ATOM 0 H GLU A 25 -5.157 1.396 9.948 1.00 0.00 H new ATOM 0 HA GLU A 25 -3.417 1.064 12.284 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.048 0.643 12.010 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.504 -0.915 11.418 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -4.387 -1.415 13.491 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -4.586 0.226 14.072 1.00 0.00 H new ATOM 418 N THR A 26 -2.318 -1.181 11.670 1.00 0.00 N ATOM 419 CA THR A 26 -1.418 -2.221 11.189 1.00 0.00 C ATOM 420 C THR A 26 -1.987 -3.609 11.462 1.00 0.00 C ATOM 421 O THR A 26 -1.296 -4.482 11.987 1.00 0.00 O ATOM 422 CB THR A 26 -0.029 -2.110 11.844 1.00 0.00 C ATOM 423 OG1 THR A 26 -0.130 -2.358 13.251 1.00 0.00 O ATOM 424 CG2 THR A 26 0.571 -0.732 11.609 1.00 0.00 C ATOM 0 H THR A 26 -2.312 -1.053 12.682 1.00 0.00 H new ATOM 0 HA THR A 26 -1.316 -2.078 10.113 1.00 0.00 H new ATOM 0 HB THR A 26 0.624 -2.856 11.390 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.758 -2.287 13.660 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.552 -0.677 12.081 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.673 -0.557 10.538 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.082 0.027 12.040 1.00 0.00 H new ATOM 432 N LYS A 27 -3.250 -3.807 11.101 1.00 0.00 N ATOM 433 CA LYS A 27 -3.912 -5.090 11.305 1.00 0.00 C ATOM 434 C LYS A 27 -3.869 -5.933 10.034 1.00 0.00 C ATOM 435 O LYS A 27 -3.326 -5.509 9.015 1.00 0.00 O ATOM 436 CB LYS A 27 -5.364 -4.875 11.738 1.00 0.00 C ATOM 437 CG LYS A 27 -5.502 -4.252 13.116 1.00 0.00 C ATOM 438 CD LYS A 27 -4.702 -5.017 14.157 1.00 0.00 C ATOM 439 CE LYS A 27 -5.322 -4.888 15.540 1.00 0.00 C ATOM 440 NZ LYS A 27 -4.577 -5.682 16.557 1.00 0.00 N ATOM 0 H LYS A 27 -3.836 -3.095 10.665 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.380 -5.624 12.092 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.861 -4.236 11.008 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.883 -5.833 11.728 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.163 -3.217 13.084 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.553 -4.234 13.405 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.650 -6.069 13.877 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.679 -4.642 14.179 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -5.335 -3.839 15.836 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.359 -5.222 15.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -5.030 -5.568 17.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.586 -6.687 16.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.594 -5.346 16.608 1.00 0.00 H new ATOM 454 N GLY A 28 -4.445 -7.129 10.103 1.00 0.00 N ATOM 455 CA GLY A 28 -4.462 -8.012 8.950 1.00 0.00 C ATOM 456 C GLY A 28 -3.070 -8.426 8.517 1.00 0.00 C ATOM 457 O GLY A 28 -2.075 -7.934 9.050 1.00 0.00 O ATOM 0 H GLY A 28 -4.900 -7.503 10.936 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -5.045 -8.902 9.186 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -4.964 -7.513 8.121 1.00 0.00 H new ATOM 461 N ILE A 29 -2.999 -9.334 7.550 1.00 0.00 N ATOM 462 CA ILE A 29 -1.718 -9.815 7.046 1.00 0.00 C ATOM 463 C ILE A 29 -1.258 -8.997 5.844 1.00 0.00 C ATOM 464 O ILE A 29 -1.893 -8.011 5.470 1.00 0.00 O ATOM 465 CB ILE A 29 -1.792 -11.300 6.645 1.00 0.00 C ATOM 466 CG1 ILE A 29 -2.853 -11.505 5.561 1.00 0.00 C ATOM 467 CG2 ILE A 29 -2.096 -12.162 7.861 1.00 0.00 C ATOM 468 CD1 ILE A 29 -2.590 -12.706 4.679 1.00 0.00 C ATOM 0 H ILE A 29 -3.813 -9.752 7.100 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.998 -9.702 7.856 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.825 -11.602 6.243 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.828 -11.619 6.035 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.903 -10.611 4.939 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.145 -13.209 7.562 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.309 -12.034 8.604 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.052 -11.862 8.290 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.381 -12.790 3.934 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.630 -12.586 4.177 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.569 -13.608 5.290 1.00 0.00 H new ATOM 480 N LYS A 30 -0.151 -9.415 5.240 1.00 0.00 N ATOM 481 CA LYS A 30 0.394 -8.725 4.077 1.00 0.00 C ATOM 482 C LYS A 30 -0.721 -8.281 3.136 1.00 0.00 C ATOM 483 O LYS A 30 -0.882 -7.091 2.867 1.00 0.00 O ATOM 484 CB LYS A 30 1.374 -9.633 3.332 1.00 0.00 C ATOM 485 CG LYS A 30 2.324 -8.881 2.416 1.00 0.00 C ATOM 486 CD LYS A 30 2.804 -9.757 1.271 1.00 0.00 C ATOM 487 CE LYS A 30 3.902 -9.074 0.469 1.00 0.00 C ATOM 488 NZ LYS A 30 4.740 -10.056 -0.273 1.00 0.00 N ATOM 0 H LYS A 30 0.387 -10.229 5.537 1.00 0.00 H new ATOM 0 HA LYS A 30 0.924 -7.839 4.427 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.956 -10.199 4.059 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.810 -10.356 2.742 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.823 -7.999 2.016 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.181 -8.528 2.990 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.175 -10.703 1.666 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.966 -9.992 0.615 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.454 -8.373 -0.236 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.533 -8.492 1.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.990 -9.666 -1.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.608 -10.249 0.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.208 -10.940 -0.400 1.00 0.00 H new ATOM 502 N GLN A 31 -1.489 -9.246 2.640 1.00 0.00 N ATOM 503 CA GLN A 31 -2.590 -8.954 1.729 1.00 0.00 C ATOM 504 C GLN A 31 -3.522 -7.902 2.322 1.00 0.00 C ATOM 505 O GLN A 31 -3.935 -6.967 1.636 1.00 0.00 O ATOM 506 CB GLN A 31 -3.374 -10.229 1.416 1.00 0.00 C ATOM 507 CG GLN A 31 -4.240 -10.122 0.172 1.00 0.00 C ATOM 508 CD GLN A 31 -4.932 -11.426 -0.173 1.00 0.00 C ATOM 509 OE1 GLN A 31 -4.297 -12.376 -0.632 1.00 0.00 O ATOM 510 NE2 GLN A 31 -6.240 -11.479 0.047 1.00 0.00 N ATOM 0 H GLN A 31 -1.369 -10.236 2.853 1.00 0.00 H new ATOM 0 HA GLN A 31 -2.168 -8.560 0.804 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -2.673 -11.055 1.291 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -4.007 -10.475 2.269 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -4.990 -9.346 0.322 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -3.622 -9.809 -0.670 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -6.726 -10.668 0.429 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -6.759 -12.331 -0.166 1.00 0.00 H new ATOM 519 N ASP A 32 -3.851 -8.063 3.599 1.00 0.00 N ATOM 520 CA ASP A 32 -4.734 -7.127 4.285 1.00 0.00 C ATOM 521 C ASP A 32 -4.157 -5.715 4.257 1.00 0.00 C ATOM 522 O ASP A 32 -4.873 -4.745 4.002 1.00 0.00 O ATOM 523 CB ASP A 32 -4.959 -7.571 5.731 1.00 0.00 C ATOM 524 CG ASP A 32 -5.953 -8.711 5.839 1.00 0.00 C ATOM 525 OD1 ASP A 32 -6.886 -8.764 5.011 1.00 0.00 O ATOM 526 OD2 ASP A 32 -5.798 -9.549 6.751 1.00 0.00 O ATOM 0 H ASP A 32 -3.519 -8.833 4.180 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.691 -7.119 3.763 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -4.008 -7.880 6.165 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -5.317 -6.724 6.316 1.00 0.00 H new ATOM 531 N LEU A 33 -2.860 -5.607 4.521 1.00 0.00 N ATOM 532 CA LEU A 33 -2.186 -4.313 4.527 1.00 0.00 C ATOM 533 C LEU A 33 -2.230 -3.669 3.145 1.00 0.00 C ATOM 534 O LEU A 33 -2.463 -2.467 3.017 1.00 0.00 O ATOM 535 CB LEU A 33 -0.734 -4.474 4.981 1.00 0.00 C ATOM 536 CG LEU A 33 -0.520 -4.691 6.479 1.00 0.00 C ATOM 537 CD1 LEU A 33 0.844 -5.313 6.739 1.00 0.00 C ATOM 538 CD2 LEU A 33 -0.661 -3.377 7.234 1.00 0.00 C ATOM 0 H LEU A 33 -2.254 -6.399 4.734 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.709 -3.662 5.227 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.298 -5.318 4.446 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.179 -3.585 4.680 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.285 -5.378 6.840 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.979 -5.460 7.811 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.908 -6.275 6.230 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.624 -4.651 6.363 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.506 -3.551 8.299 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.081 -2.667 6.870 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.660 -2.971 7.075 1.00 0.00 H new ATOM 550 N ILE A 34 -2.008 -4.477 2.114 1.00 0.00 N ATOM 551 CA ILE A 34 -2.025 -3.987 0.742 1.00 0.00 C ATOM 552 C ILE A 34 -3.408 -3.469 0.361 1.00 0.00 C ATOM 553 O ILE A 34 -3.537 -2.422 -0.275 1.00 0.00 O ATOM 554 CB ILE A 34 -1.609 -5.085 -0.254 1.00 0.00 C ATOM 555 CG1 ILE A 34 -0.159 -5.505 -0.007 1.00 0.00 C ATOM 556 CG2 ILE A 34 -1.789 -4.600 -1.684 1.00 0.00 C ATOM 557 CD1 ILE A 34 0.184 -6.862 -0.581 1.00 0.00 C ATOM 0 H ILE A 34 -1.814 -5.474 2.203 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.306 -3.170 0.690 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.250 -5.953 -0.103 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.506 -4.758 -0.440 1.00 0.00 H new ATOM 0 HG13 ILE A 34 0.030 -5.515 1.066 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.491 -5.388 -2.376 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.835 -4.346 -1.853 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -1.170 -3.718 -1.850 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.227 -7.094 -0.368 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.456 -7.620 -0.130 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.028 -6.851 -1.660 1.00 0.00 H new ATOM 569 N HIS A 35 -4.440 -4.207 0.757 1.00 0.00 N ATOM 570 CA HIS A 35 -5.815 -3.821 0.459 1.00 0.00 C ATOM 571 C HIS A 35 -6.156 -2.482 1.107 1.00 0.00 C ATOM 572 O HIS A 35 -6.804 -1.633 0.496 1.00 0.00 O ATOM 573 CB HIS A 35 -6.786 -4.897 0.944 1.00 0.00 C ATOM 574 CG HIS A 35 -7.058 -5.962 -0.074 1.00 0.00 C ATOM 575 ND1 HIS A 35 -6.973 -7.309 0.205 1.00 0.00 N ATOM 576 CD2 HIS A 35 -7.416 -5.870 -1.376 1.00 0.00 C ATOM 577 CE1 HIS A 35 -7.266 -8.001 -0.882 1.00 0.00 C ATOM 578 NE2 HIS A 35 -7.539 -7.151 -1.856 1.00 0.00 N ATOM 0 H HIS A 35 -4.351 -5.075 1.285 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.911 -3.717 -0.622 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -6.381 -5.361 1.844 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.728 -4.425 1.224 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -7.575 -4.959 -1.934 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.280 -9.078 -0.961 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -7.799 -7.405 -2.809 1.00 0.00 H new ATOM 586 N ARG A 36 -5.715 -2.302 2.348 1.00 0.00 N ATOM 587 CA ARG A 36 -5.975 -1.068 3.080 1.00 0.00 C ATOM 588 C ARG A 36 -5.256 0.111 2.430 1.00 0.00 C ATOM 589 O ARG A 36 -5.783 1.223 2.381 1.00 0.00 O ATOM 590 CB ARG A 36 -5.531 -1.210 4.536 1.00 0.00 C ATOM 591 CG ARG A 36 -6.343 -0.367 5.506 1.00 0.00 C ATOM 592 CD ARG A 36 -6.129 -0.811 6.944 1.00 0.00 C ATOM 593 NE ARG A 36 -6.992 -1.934 7.304 1.00 0.00 N ATOM 594 CZ ARG A 36 -8.309 -1.833 7.446 1.00 0.00 C ATOM 595 NH1 ARG A 36 -8.912 -0.667 7.258 1.00 0.00 N ATOM 596 NH2 ARG A 36 -9.025 -2.900 7.775 1.00 0.00 N ATOM 0 H ARG A 36 -5.176 -2.995 2.867 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.048 -0.878 3.052 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -5.604 -2.257 4.829 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.481 -0.930 4.616 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -6.062 0.681 5.402 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -7.401 -0.440 5.255 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.086 -1.096 7.084 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -6.324 0.026 7.615 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.559 -2.845 7.455 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -8.364 0.155 7.004 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -9.923 -0.592 7.368 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -8.564 -3.799 7.919 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -10.036 -2.822 7.884 1.00 0.00 H new ATOM 610 N LEU A 37 -4.050 -0.140 1.933 1.00 0.00 N ATOM 611 CA LEU A 37 -3.257 0.901 1.287 1.00 0.00 C ATOM 612 C LEU A 37 -3.921 1.367 -0.005 1.00 0.00 C ATOM 613 O LEU A 37 -4.012 2.566 -0.268 1.00 0.00 O ATOM 614 CB LEU A 37 -1.847 0.386 0.993 1.00 0.00 C ATOM 615 CG LEU A 37 -1.014 -0.020 2.208 1.00 0.00 C ATOM 616 CD1 LEU A 37 -0.038 -1.128 1.840 1.00 0.00 C ATOM 617 CD2 LEU A 37 -0.270 1.182 2.772 1.00 0.00 C ATOM 0 H LEU A 37 -3.600 -1.055 1.965 1.00 0.00 H new ATOM 0 HA LEU A 37 -3.192 1.750 1.967 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.927 -0.474 0.329 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -1.306 1.160 0.448 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.689 -0.397 2.976 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.547 -1.404 2.718 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.591 -1.997 1.484 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.631 -0.777 1.054 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.318 0.873 3.637 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.393 1.590 2.009 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.987 1.945 3.075 1.00 0.00 H new ATOM 629 N GLN A 38 -4.384 0.412 -0.804 1.00 0.00 N ATOM 630 CA GLN A 38 -5.040 0.726 -2.068 1.00 0.00 C ATOM 631 C GLN A 38 -6.361 1.452 -1.830 1.00 0.00 C ATOM 632 O GLN A 38 -6.644 2.469 -2.462 1.00 0.00 O ATOM 633 CB GLN A 38 -5.285 -0.552 -2.871 1.00 0.00 C ATOM 634 CG GLN A 38 -4.113 -0.950 -3.754 1.00 0.00 C ATOM 635 CD GLN A 38 -4.269 -2.339 -4.340 1.00 0.00 C ATOM 636 OE1 GLN A 38 -3.936 -3.337 -3.699 1.00 0.00 O ATOM 637 NE2 GLN A 38 -4.777 -2.413 -5.565 1.00 0.00 N ATOM 0 H GLN A 38 -4.317 -0.585 -0.599 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.382 1.383 -2.636 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -5.503 -1.368 -2.182 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -6.169 -0.416 -3.494 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -4.011 -0.228 -4.564 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -3.193 -0.907 -3.171 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -5.040 -1.561 -6.061 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -4.904 -3.322 -6.010 1.00 0.00 H new ATOM 646 N ALA A 39 -7.165 0.922 -0.914 1.00 0.00 N ATOM 647 CA ALA A 39 -8.454 1.520 -0.591 1.00 0.00 C ATOM 648 C ALA A 39 -8.294 2.977 -0.172 1.00 0.00 C ATOM 649 O ALA A 39 -9.091 3.834 -0.554 1.00 0.00 O ATOM 650 CB ALA A 39 -9.144 0.725 0.508 1.00 0.00 C ATOM 0 H ALA A 39 -6.946 0.079 -0.383 1.00 0.00 H new ATOM 0 HA ALA A 39 -9.074 1.493 -1.487 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -10.106 1.183 0.739 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -9.302 -0.300 0.172 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.520 0.722 1.401 1.00 0.00 H new ATOM 656 N TYR A 40 -7.260 3.251 0.616 1.00 0.00 N ATOM 657 CA TYR A 40 -6.997 4.604 1.089 1.00 0.00 C ATOM 658 C TYR A 40 -6.577 5.513 -0.062 1.00 0.00 C ATOM 659 O TYR A 40 -6.970 6.678 -0.125 1.00 0.00 O ATOM 660 CB TYR A 40 -5.909 4.589 2.164 1.00 0.00 C ATOM 661 CG TYR A 40 -5.448 5.968 2.579 1.00 0.00 C ATOM 662 CD1 TYR A 40 -6.131 6.685 3.555 1.00 0.00 C ATOM 663 CD2 TYR A 40 -4.332 6.554 1.996 1.00 0.00 C ATOM 664 CE1 TYR A 40 -5.714 7.946 3.937 1.00 0.00 C ATOM 665 CE2 TYR A 40 -3.907 7.814 2.374 1.00 0.00 C ATOM 666 CZ TYR A 40 -4.602 8.505 3.344 1.00 0.00 C ATOM 667 OH TYR A 40 -4.183 9.761 3.721 1.00 0.00 O ATOM 0 H TYR A 40 -6.590 2.553 0.940 1.00 0.00 H new ATOM 0 HA TYR A 40 -7.919 4.996 1.519 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -6.284 4.061 3.041 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -5.053 4.025 1.794 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -7.002 6.249 4.022 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -3.787 6.016 1.234 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -6.256 8.491 4.696 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -3.036 8.255 1.912 1.00 0.00 H new ATOM 0 HH TYR A 40 -3.385 10.007 3.208 1.00 0.00 H new ATOM 677 N LEU A 41 -5.777 4.970 -0.973 1.00 0.00 N ATOM 678 CA LEU A 41 -5.303 5.730 -2.125 1.00 0.00 C ATOM 679 C LEU A 41 -6.466 6.146 -3.019 1.00 0.00 C ATOM 680 O LEU A 41 -6.564 7.303 -3.427 1.00 0.00 O ATOM 681 CB LEU A 41 -4.299 4.902 -2.929 1.00 0.00 C ATOM 682 CG LEU A 41 -2.873 4.856 -2.377 1.00 0.00 C ATOM 683 CD1 LEU A 41 -2.121 3.660 -2.941 1.00 0.00 C ATOM 684 CD2 LEU A 41 -2.136 6.149 -2.695 1.00 0.00 C ATOM 0 H LEU A 41 -5.443 4.007 -0.937 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.811 6.630 -1.757 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.674 3.881 -2.999 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.262 5.298 -3.944 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.927 4.748 -1.294 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.109 3.643 -2.537 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.638 2.741 -2.663 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -2.077 3.737 -4.027 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.123 6.098 -2.295 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -2.093 6.287 -3.775 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.663 6.989 -2.243 1.00 0.00 H new ATOM 696 N GLU A 42 -7.347 5.196 -3.317 1.00 0.00 N ATOM 697 CA GLU A 42 -8.505 5.466 -4.161 1.00 0.00 C ATOM 698 C GLU A 42 -9.464 6.435 -3.476 1.00 0.00 C ATOM 699 O GLU A 42 -9.928 7.399 -4.085 1.00 0.00 O ATOM 700 CB GLU A 42 -9.233 4.163 -4.498 1.00 0.00 C ATOM 701 CG GLU A 42 -9.744 3.418 -3.276 1.00 0.00 C ATOM 702 CD GLU A 42 -10.515 2.163 -3.637 1.00 0.00 C ATOM 703 OE1 GLU A 42 -9.871 1.116 -3.858 1.00 0.00 O ATOM 704 OE2 GLU A 42 -11.760 2.228 -3.699 1.00 0.00 O ATOM 0 H GLU A 42 -7.281 4.233 -2.987 1.00 0.00 H new ATOM 0 HA GLU A 42 -8.151 5.925 -5.084 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -10.074 4.386 -5.155 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -8.558 3.512 -5.054 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -8.901 3.151 -2.639 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -10.386 4.079 -2.694 1.00 0.00 H new ATOM 711 N GLU A 43 -9.756 6.172 -2.206 1.00 0.00 N ATOM 712 CA GLU A 43 -10.660 7.020 -1.439 1.00 0.00 C ATOM 713 C GLU A 43 -10.143 8.454 -1.382 1.00 0.00 C ATOM 714 O GLU A 43 -10.896 9.406 -1.590 1.00 0.00 O ATOM 715 CB GLU A 43 -10.831 6.471 -0.021 1.00 0.00 C ATOM 716 CG GLU A 43 -11.803 5.306 0.068 1.00 0.00 C ATOM 717 CD GLU A 43 -11.902 4.735 1.469 1.00 0.00 C ATOM 718 OE1 GLU A 43 -12.449 5.425 2.354 1.00 0.00 O ATOM 719 OE2 GLU A 43 -11.432 3.597 1.679 1.00 0.00 O ATOM 0 H GLU A 43 -9.380 5.379 -1.687 1.00 0.00 H new ATOM 0 HA GLU A 43 -11.628 7.021 -1.939 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -9.859 6.152 0.356 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -11.178 7.273 0.631 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -12.790 5.636 -0.257 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -11.487 4.521 -0.619 1.00 0.00 H new