USER MOD reduce.3.24.130724 H: found=0, std=0, add=514, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 515 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 18 GLN :FLIP amide:sc= -1.3! C(o=-6!,f=-1.3!) USER MOD Set 1.2: A 23 LYS NZ :NH3+ 132:sc= 0.0392 (180deg=-0.714) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -149:sc= -3.2 (180deg=-4.8!) USER MOD Single : A 31 ASN : amide:sc= -0.136 X(o=-0.14,f=0) USER MOD Single : A 34 LYS NZ :NH3+ 166:sc= -2.46 (180deg=-2.84!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= -0.732 USER MOD Single : A 41 GLN : amide:sc= -2.6! C(o=-2.6!,f=-2.4!) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 MET CE :methyl -159:sc= -0.036 (180deg=-0.585) USER MOD Single : A 70 SER OG : rot 180:sc= -0.355 USER MOD Single : A 71 SER OG : rot 180:sc= -0.192 USER MOD ----------------------------------------------------------------- ATOM 38 N LEU A 16 -0.142 3.813 -12.082 1.00 0.00 N ATOM 39 CA LEU A 16 1.273 4.142 -12.129 1.00 0.00 C ATOM 40 C LEU A 16 2.041 3.142 -12.987 1.00 0.00 C ATOM 41 O LEU A 16 1.475 2.172 -13.495 1.00 0.00 O ATOM 42 CB LEU A 16 1.852 4.157 -10.715 1.00 0.00 C ATOM 43 CG LEU A 16 1.555 5.494 -10.035 1.00 0.00 C ATOM 44 CD1 LEU A 16 2.111 5.465 -8.620 1.00 0.00 C ATOM 45 CD2 LEU A 16 2.238 6.635 -10.789 1.00 0.00 C ATOM 0 HA LEU A 16 1.376 5.130 -12.577 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.425 3.341 -10.131 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.929 3.992 -10.754 1.00 0.00 H new ATOM 0 HG LEU A 16 0.476 5.652 -10.027 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.903 6.415 -8.128 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.641 4.656 -8.061 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.188 5.303 -8.656 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.018 7.581 -10.294 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.316 6.472 -10.798 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.868 6.667 -11.814 1.00 0.00 H new ATOM 57 N THR A 17 3.336 3.396 -13.149 1.00 0.00 N ATOM 58 CA THR A 17 4.183 2.523 -13.950 1.00 0.00 C ATOM 59 C THR A 17 4.374 1.183 -13.254 1.00 0.00 C ATOM 60 O THR A 17 3.525 0.752 -12.473 1.00 0.00 O ATOM 61 CB THR A 17 5.547 3.179 -14.195 1.00 0.00 C ATOM 62 OG1 THR A 17 6.244 3.294 -12.963 1.00 0.00 O ATOM 63 CG2 THR A 17 5.350 4.569 -14.804 1.00 0.00 C ATOM 0 H THR A 17 3.818 4.195 -12.738 1.00 0.00 H new ATOM 0 HA THR A 17 3.692 2.357 -14.909 1.00 0.00 H new ATOM 0 HB THR A 17 6.125 2.564 -14.885 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.117 3.712 -13.119 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.322 5.032 -14.977 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.818 4.479 -15.751 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.770 5.188 -14.119 1.00 0.00 H new ATOM 71 N GLN A 18 5.491 0.528 -13.543 1.00 0.00 N ATOM 72 CA GLN A 18 5.781 -0.766 -12.941 1.00 0.00 C ATOM 73 C GLN A 18 5.855 -0.643 -11.423 1.00 0.00 C ATOM 74 O GLN A 18 5.584 -1.601 -10.700 1.00 0.00 O ATOM 75 CB GLN A 18 7.107 -1.310 -13.479 1.00 0.00 C ATOM 76 CG GLN A 18 8.257 -0.402 -13.033 1.00 0.00 C ATOM 77 CD GLN A 18 9.571 -0.897 -13.626 1.00 0.00 C ATOM 78 OE1 GLN A 18 10.700 -0.407 -13.186 1.00 0.00 O flip ATOM 79 NE2 GLN A 18 9.572 -1.746 -14.517 1.00 0.00 N flip ATOM 0 H GLN A 18 6.206 0.869 -14.186 1.00 0.00 H new ATOM 0 HA GLN A 18 4.977 -1.455 -13.200 1.00 0.00 H new ATOM 0 HB2 GLN A 18 7.270 -2.324 -13.115 1.00 0.00 H new ATOM 0 HB3 GLN A 18 7.074 -1.364 -14.567 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.067 0.623 -13.353 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.321 -0.390 -11.945 1.00 0.00 H new ATOM 0 HE21 GLN A 18 8.690 -2.127 -14.859 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.455 -2.068 -14.913 1.00 0.00 H new ATOM 88 N GLY A 19 6.226 0.541 -10.946 1.00 0.00 N ATOM 89 CA GLY A 19 6.333 0.772 -9.512 1.00 0.00 C ATOM 90 C GLY A 19 6.747 2.210 -9.219 1.00 0.00 C ATOM 91 O GLY A 19 7.627 2.451 -8.400 1.00 0.00 O ATOM 0 H GLY A 19 6.455 1.348 -11.526 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.377 0.561 -9.034 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.063 0.085 -9.083 1.00 0.00 H new ATOM 95 N GLU A 20 6.103 3.159 -9.889 1.00 0.00 N ATOM 96 CA GLU A 20 6.410 4.569 -9.695 1.00 0.00 C ATOM 97 C GLU A 20 6.301 4.939 -8.223 1.00 0.00 C ATOM 98 O GLU A 20 6.818 5.967 -7.790 1.00 0.00 O ATOM 99 CB GLU A 20 5.444 5.420 -10.521 1.00 0.00 C ATOM 100 CG GLU A 20 6.234 6.415 -11.358 1.00 0.00 C ATOM 101 CD GLU A 20 5.285 7.287 -12.173 1.00 0.00 C ATOM 102 OE1 GLU A 20 4.613 8.113 -11.578 1.00 0.00 O ATOM 103 OE2 GLU A 20 5.244 7.116 -13.380 1.00 0.00 O ATOM 0 H GLU A 20 5.366 2.977 -10.570 1.00 0.00 H new ATOM 0 HA GLU A 20 7.432 4.758 -10.024 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.842 4.782 -11.168 1.00 0.00 H new ATOM 0 HB3 GLU A 20 4.754 5.949 -9.863 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.848 7.040 -10.710 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.913 5.883 -12.024 1.00 0.00 H new ATOM 110 N LEU A 21 5.624 4.098 -7.457 1.00 0.00 N ATOM 111 CA LEU A 21 5.463 4.355 -6.036 1.00 0.00 C ATOM 112 C LEU A 21 6.196 3.315 -5.197 1.00 0.00 C ATOM 113 O LEU A 21 6.572 3.585 -4.057 1.00 0.00 O ATOM 114 CB LEU A 21 3.980 4.366 -5.668 1.00 0.00 C ATOM 115 CG LEU A 21 3.422 2.938 -5.720 1.00 0.00 C ATOM 116 CD1 LEU A 21 3.232 2.382 -4.302 1.00 0.00 C ATOM 117 CD2 LEU A 21 2.071 2.947 -6.427 1.00 0.00 C ATOM 0 H LEU A 21 5.182 3.241 -7.791 1.00 0.00 H new ATOM 0 HA LEU A 21 5.897 5.332 -5.822 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.847 4.782 -4.670 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.430 5.007 -6.357 1.00 0.00 H new ATOM 0 HG LEU A 21 4.129 2.309 -6.261 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.835 1.368 -4.359 1.00 0.00 H new ATOM 0 HD12 LEU A 21 4.192 2.368 -3.785 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.534 3.014 -3.754 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.673 1.933 -6.465 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.379 3.588 -5.881 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.194 3.327 -7.441 1.00 0.00 H new ATOM 129 N MET A 22 6.386 2.127 -5.770 1.00 0.00 N ATOM 130 CA MET A 22 7.061 1.036 -5.069 1.00 0.00 C ATOM 131 C MET A 22 8.503 1.387 -4.755 1.00 0.00 C ATOM 132 O MET A 22 8.976 1.179 -3.638 1.00 0.00 O ATOM 133 CB MET A 22 6.999 -0.247 -5.931 1.00 0.00 C ATOM 134 CG MET A 22 8.409 -0.804 -6.171 1.00 0.00 C ATOM 135 SD MET A 22 8.324 -2.389 -7.037 1.00 0.00 S ATOM 136 CE MET A 22 10.100 -2.526 -7.367 1.00 0.00 C ATOM 0 H MET A 22 6.083 1.896 -6.716 1.00 0.00 H new ATOM 0 HA MET A 22 6.549 0.867 -4.122 1.00 0.00 H new ATOM 0 HB2 MET A 22 6.385 -0.997 -5.433 1.00 0.00 H new ATOM 0 HB3 MET A 22 6.521 -0.028 -6.886 1.00 0.00 H new ATOM 0 HG2 MET A 22 8.992 -0.094 -6.757 1.00 0.00 H new ATOM 0 HG3 MET A 22 8.924 -0.930 -5.218 1.00 0.00 H new ATOM 0 HE1 MET A 22 10.299 -3.451 -7.908 1.00 0.00 H new ATOM 0 HE2 MET A 22 10.425 -1.677 -7.968 1.00 0.00 H new ATOM 0 HE3 MET A 22 10.646 -2.533 -6.424 1.00 0.00 H new ATOM 146 N LYS A 23 9.200 1.897 -5.745 1.00 0.00 N ATOM 147 CA LYS A 23 10.598 2.242 -5.572 1.00 0.00 C ATOM 148 C LYS A 23 10.735 3.667 -5.065 1.00 0.00 C ATOM 149 O LYS A 23 11.790 4.285 -5.197 1.00 0.00 O ATOM 150 CB LYS A 23 11.340 2.069 -6.904 1.00 0.00 C ATOM 151 CG LYS A 23 10.621 2.842 -8.019 1.00 0.00 C ATOM 152 CD LYS A 23 10.500 1.966 -9.265 1.00 0.00 C ATOM 153 CE LYS A 23 9.959 2.810 -10.419 1.00 0.00 C ATOM 154 NZ LYS A 23 10.050 2.030 -11.683 1.00 0.00 N ATOM 0 H LYS A 23 8.826 2.083 -6.676 1.00 0.00 H new ATOM 0 HA LYS A 23 11.040 1.576 -4.831 1.00 0.00 H new ATOM 0 HB2 LYS A 23 12.365 2.427 -6.806 1.00 0.00 H new ATOM 0 HB3 LYS A 23 11.395 1.012 -7.163 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.631 3.148 -7.681 1.00 0.00 H new ATOM 0 HG3 LYS A 23 11.172 3.752 -8.256 1.00 0.00 H new ATOM 0 HD2 LYS A 23 11.472 1.549 -9.528 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.835 1.125 -9.070 1.00 0.00 H new ATOM 0 HE2 LYS A 23 8.924 3.091 -10.225 1.00 0.00 H new ATOM 0 HE3 LYS A 23 10.529 3.735 -10.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.144 2.084 -12.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 10.805 2.423 -12.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.265 1.036 -11.463 1.00 0.00 H new ATOM 168 N LEU A 24 9.659 4.192 -4.493 1.00 0.00 N ATOM 169 CA LEU A 24 9.673 5.551 -3.981 1.00 0.00 C ATOM 170 C LEU A 24 9.374 5.550 -2.500 1.00 0.00 C ATOM 171 O LEU A 24 9.891 6.380 -1.754 1.00 0.00 O ATOM 172 CB LEU A 24 8.624 6.400 -4.692 1.00 0.00 C ATOM 173 CG LEU A 24 9.105 6.816 -6.093 1.00 0.00 C ATOM 174 CD1 LEU A 24 10.396 7.624 -5.981 1.00 0.00 C ATOM 175 CD2 LEU A 24 9.359 5.571 -6.931 1.00 0.00 C ATOM 0 H LEU A 24 8.773 3.700 -4.374 1.00 0.00 H new ATOM 0 HA LEU A 24 10.663 5.971 -4.160 1.00 0.00 H new ATOM 0 HB2 LEU A 24 7.693 5.839 -4.775 1.00 0.00 H new ATOM 0 HB3 LEU A 24 8.408 7.289 -4.099 1.00 0.00 H new ATOM 0 HG LEU A 24 8.339 7.429 -6.568 1.00 0.00 H new ATOM 0 HD11 LEU A 24 10.731 7.915 -6.977 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.215 8.517 -5.383 1.00 0.00 H new ATOM 0 HD13 LEU A 24 11.165 7.017 -5.503 1.00 0.00 H new ATOM 0 HD21 LEU A 24 9.700 5.864 -7.924 1.00 0.00 H new ATOM 0 HD22 LEU A 24 10.123 4.959 -6.451 1.00 0.00 H new ATOM 0 HD23 LEU A 24 8.437 4.997 -7.019 1.00 0.00 H new ATOM 187 N ILE A 25 8.534 4.620 -2.071 1.00 0.00 N ATOM 188 CA ILE A 25 8.188 4.552 -0.661 1.00 0.00 C ATOM 189 C ILE A 25 9.421 4.252 0.195 1.00 0.00 C ATOM 190 O ILE A 25 9.654 4.895 1.218 1.00 0.00 O ATOM 191 CB ILE A 25 7.142 3.453 -0.439 1.00 0.00 C ATOM 192 CG1 ILE A 25 7.485 2.227 -1.296 1.00 0.00 C ATOM 193 CG2 ILE A 25 5.760 3.963 -0.844 1.00 0.00 C ATOM 194 CD1 ILE A 25 6.762 1.004 -0.762 1.00 0.00 C ATOM 0 H ILE A 25 8.089 3.918 -2.663 1.00 0.00 H new ATOM 0 HA ILE A 25 7.784 5.520 -0.364 1.00 0.00 H new ATOM 0 HB ILE A 25 7.141 3.179 0.616 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.199 2.406 -2.332 1.00 0.00 H new ATOM 0 HG13 ILE A 25 8.562 2.056 -1.287 1.00 0.00 H new ATOM 0 HG21 ILE A 25 5.021 3.178 -0.684 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.502 4.833 -0.240 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.770 4.243 -1.897 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.010 0.138 -1.375 1.00 0.00 H new ATOM 0 HD12 ILE A 25 7.070 0.820 0.267 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.686 1.175 -0.794 1.00 0.00 H new ATOM 206 N LYS A 26 10.214 3.278 -0.226 1.00 0.00 N ATOM 207 CA LYS A 26 11.402 2.906 0.531 1.00 0.00 C ATOM 208 C LYS A 26 12.581 3.798 0.185 1.00 0.00 C ATOM 209 O LYS A 26 13.511 3.946 0.970 1.00 0.00 O ATOM 210 CB LYS A 26 11.754 1.446 0.243 1.00 0.00 C ATOM 211 CG LYS A 26 11.830 1.222 -1.267 1.00 0.00 C ATOM 212 CD LYS A 26 13.281 0.953 -1.667 1.00 0.00 C ATOM 213 CE LYS A 26 13.389 0.893 -3.192 1.00 0.00 C ATOM 214 NZ LYS A 26 12.617 -0.277 -3.697 1.00 0.00 N ATOM 0 H LYS A 26 10.061 2.736 -1.077 1.00 0.00 H new ATOM 0 HA LYS A 26 11.185 3.033 1.592 1.00 0.00 H new ATOM 0 HB2 LYS A 26 12.708 1.194 0.706 1.00 0.00 H new ATOM 0 HB3 LYS A 26 11.003 0.788 0.681 1.00 0.00 H new ATOM 0 HG2 LYS A 26 11.200 0.380 -1.553 1.00 0.00 H new ATOM 0 HG3 LYS A 26 11.452 2.097 -1.795 1.00 0.00 H new ATOM 0 HD2 LYS A 26 13.928 1.739 -1.277 1.00 0.00 H new ATOM 0 HD3 LYS A 26 13.621 0.014 -1.231 1.00 0.00 H new ATOM 0 HE2 LYS A 26 13.004 1.813 -3.631 1.00 0.00 H new ATOM 0 HE3 LYS A 26 14.434 0.810 -3.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 13.065 -0.642 -4.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 12.604 -1.023 -2.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 11.642 0.016 -3.910 1.00 0.00 H new ATOM 228 N GLU A 27 12.528 4.383 -0.997 1.00 0.00 N ATOM 229 CA GLU A 27 13.593 5.258 -1.465 1.00 0.00 C ATOM 230 C GLU A 27 13.608 6.554 -0.669 1.00 0.00 C ATOM 231 O GLU A 27 14.670 7.074 -0.344 1.00 0.00 O ATOM 232 CB GLU A 27 13.409 5.573 -2.946 1.00 0.00 C ATOM 233 CG GLU A 27 14.643 6.306 -3.474 1.00 0.00 C ATOM 234 CD GLU A 27 14.484 6.591 -4.964 1.00 0.00 C ATOM 235 OE1 GLU A 27 15.225 7.419 -5.471 1.00 0.00 O ATOM 236 OE2 GLU A 27 13.628 5.977 -5.578 1.00 0.00 O ATOM 0 H GLU A 27 11.757 4.269 -1.655 1.00 0.00 H new ATOM 0 HA GLU A 27 14.543 4.742 -1.323 1.00 0.00 H new ATOM 0 HB2 GLU A 27 13.254 4.652 -3.507 1.00 0.00 H new ATOM 0 HB3 GLU A 27 12.520 6.187 -3.089 1.00 0.00 H new ATOM 0 HG2 GLU A 27 14.782 7.240 -2.930 1.00 0.00 H new ATOM 0 HG3 GLU A 27 15.535 5.703 -3.304 1.00 0.00 H new ATOM 243 N ILE A 28 12.420 7.069 -0.365 1.00 0.00 N ATOM 244 CA ILE A 28 12.307 8.305 0.393 1.00 0.00 C ATOM 245 C ILE A 28 12.257 8.007 1.887 1.00 0.00 C ATOM 246 O ILE A 28 12.836 8.731 2.689 1.00 0.00 O ATOM 247 CB ILE A 28 11.054 9.075 -0.031 1.00 0.00 C ATOM 248 CG1 ILE A 28 9.813 8.223 0.240 1.00 0.00 C ATOM 249 CG2 ILE A 28 11.133 9.391 -1.525 1.00 0.00 C ATOM 250 CD1 ILE A 28 9.068 8.779 1.453 1.00 0.00 C ATOM 0 H ILE A 28 11.529 6.651 -0.631 1.00 0.00 H new ATOM 0 HA ILE A 28 13.183 8.919 0.187 1.00 0.00 H new ATOM 0 HB ILE A 28 10.990 10.003 0.537 1.00 0.00 H new ATOM 0 HG12 ILE A 28 9.160 8.224 -0.633 1.00 0.00 H new ATOM 0 HG13 ILE A 28 10.102 7.188 0.421 1.00 0.00 H new ATOM 0 HG21 ILE A 28 10.241 9.939 -1.829 1.00 0.00 H new ATOM 0 HG22 ILE A 28 12.017 9.998 -1.722 1.00 0.00 H new ATOM 0 HG23 ILE A 28 11.197 8.461 -2.091 1.00 0.00 H new ATOM 0 HD11 ILE A 28 8.184 8.172 1.646 1.00 0.00 H new ATOM 0 HD12 ILE A 28 9.722 8.755 2.324 1.00 0.00 H new ATOM 0 HD13 ILE A 28 8.766 9.807 1.255 1.00 0.00 H new ATOM 262 N VAL A 29 11.571 6.928 2.260 1.00 0.00 N ATOM 263 CA VAL A 29 11.476 6.559 3.661 1.00 0.00 C ATOM 264 C VAL A 29 12.853 6.222 4.215 1.00 0.00 C ATOM 265 O VAL A 29 13.184 6.592 5.340 1.00 0.00 O ATOM 266 CB VAL A 29 10.547 5.360 3.822 1.00 0.00 C ATOM 267 CG1 VAL A 29 10.635 4.832 5.249 1.00 0.00 C ATOM 268 CG2 VAL A 29 9.108 5.785 3.524 1.00 0.00 C ATOM 0 H VAL A 29 11.081 6.305 1.618 1.00 0.00 H new ATOM 0 HA VAL A 29 11.071 7.404 4.217 1.00 0.00 H new ATOM 0 HB VAL A 29 10.846 4.576 3.127 1.00 0.00 H new ATOM 0 HG11 VAL A 29 9.970 3.975 5.362 1.00 0.00 H new ATOM 0 HG12 VAL A 29 11.660 4.527 5.461 1.00 0.00 H new ATOM 0 HG13 VAL A 29 10.338 5.616 5.946 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.444 4.928 3.639 1.00 0.00 H new ATOM 0 HG22 VAL A 29 8.810 6.571 4.218 1.00 0.00 H new ATOM 0 HG23 VAL A 29 9.043 6.159 2.502 1.00 0.00 H new ATOM 278 N GLU A 30 13.649 5.504 3.426 1.00 0.00 N ATOM 279 CA GLU A 30 14.985 5.119 3.870 1.00 0.00 C ATOM 280 C GLU A 30 15.952 6.293 3.762 1.00 0.00 C ATOM 281 O GLU A 30 17.138 6.164 4.075 1.00 0.00 O ATOM 282 CB GLU A 30 15.501 3.949 3.035 1.00 0.00 C ATOM 283 CG GLU A 30 14.626 2.721 3.296 1.00 0.00 C ATOM 284 CD GLU A 30 15.069 1.562 2.411 1.00 0.00 C ATOM 285 OE1 GLU A 30 16.046 1.727 1.700 1.00 0.00 O ATOM 286 OE2 GLU A 30 14.421 0.529 2.453 1.00 0.00 O ATOM 0 H GLU A 30 13.398 5.182 2.491 1.00 0.00 H new ATOM 0 HA GLU A 30 14.921 4.816 4.915 1.00 0.00 H new ATOM 0 HB2 GLU A 30 15.482 4.206 1.976 1.00 0.00 H new ATOM 0 HB3 GLU A 30 16.538 3.733 3.292 1.00 0.00 H new ATOM 0 HG2 GLU A 30 14.694 2.434 4.345 1.00 0.00 H new ATOM 0 HG3 GLU A 30 13.581 2.961 3.098 1.00 0.00 H new ATOM 293 N ASN A 31 15.445 7.434 3.310 1.00 0.00 N ATOM 294 CA ASN A 31 16.280 8.618 3.166 1.00 0.00 C ATOM 295 C ASN A 31 15.773 9.755 4.050 1.00 0.00 C ATOM 296 O ASN A 31 16.345 10.843 4.064 1.00 0.00 O ATOM 297 CB ASN A 31 16.311 9.062 1.704 1.00 0.00 C ATOM 298 CG ASN A 31 17.747 9.323 1.262 1.00 0.00 C ATOM 299 OD1 ASN A 31 18.074 10.429 0.831 1.00 0.00 O ATOM 300 ND2 ASN A 31 18.629 8.364 1.338 1.00 0.00 N ATOM 0 H ASN A 31 14.470 7.563 3.040 1.00 0.00 H new ATOM 0 HA ASN A 31 17.291 8.364 3.484 1.00 0.00 H new ATOM 0 HB2 ASN A 31 15.863 8.294 1.074 1.00 0.00 H new ATOM 0 HB3 ASN A 31 15.714 9.966 1.578 1.00 0.00 H new ATOM 0 HD21 ASN A 31 19.590 8.530 1.040 1.00 0.00 H new ATOM 0 HD22 ASN A 31 18.357 7.448 1.695 1.00 0.00 H new ATOM 307 N GLU A 32 14.689 9.503 4.782 1.00 0.00 N ATOM 308 CA GLU A 32 14.123 10.513 5.658 1.00 0.00 C ATOM 309 C GLU A 32 14.532 10.286 7.103 1.00 0.00 C ATOM 310 O GLU A 32 15.696 10.464 7.462 1.00 0.00 O ATOM 311 CB GLU A 32 12.607 10.468 5.532 1.00 0.00 C ATOM 312 CG GLU A 32 12.154 11.191 4.267 1.00 0.00 C ATOM 313 CD GLU A 32 12.354 12.692 4.429 1.00 0.00 C ATOM 314 OE1 GLU A 32 12.648 13.113 5.536 1.00 0.00 O ATOM 315 OE2 GLU A 32 12.191 13.401 3.450 1.00 0.00 O ATOM 0 H GLU A 32 14.192 8.612 4.783 1.00 0.00 H new ATOM 0 HA GLU A 32 14.500 11.492 5.361 1.00 0.00 H new ATOM 0 HB2 GLU A 32 12.269 9.432 5.507 1.00 0.00 H new ATOM 0 HB3 GLU A 32 12.150 10.931 6.406 1.00 0.00 H new ATOM 0 HG2 GLU A 32 12.721 10.830 3.409 1.00 0.00 H new ATOM 0 HG3 GLU A 32 11.104 10.974 4.070 1.00 0.00 H new ATOM 322 N ASP A 33 13.570 9.910 7.935 1.00 0.00 N ATOM 323 CA ASP A 33 13.847 9.681 9.338 1.00 0.00 C ATOM 324 C ASP A 33 13.647 8.221 9.696 1.00 0.00 C ATOM 325 O ASP A 33 12.519 7.753 9.854 1.00 0.00 O ATOM 326 CB ASP A 33 12.919 10.544 10.190 1.00 0.00 C ATOM 327 CG ASP A 33 13.289 12.018 10.057 1.00 0.00 C ATOM 328 OD1 ASP A 33 14.306 12.303 9.446 1.00 0.00 O ATOM 329 OD2 ASP A 33 12.549 12.840 10.571 1.00 0.00 O ATOM 0 H ASP A 33 12.599 9.759 7.661 1.00 0.00 H new ATOM 0 HA ASP A 33 14.886 9.948 9.533 1.00 0.00 H new ATOM 0 HB2 ASP A 33 11.885 10.393 9.879 1.00 0.00 H new ATOM 0 HB3 ASP A 33 12.986 10.239 11.234 1.00 0.00 H new ATOM 334 N LYS A 34 14.751 7.514 9.830 1.00 0.00 N ATOM 335 CA LYS A 34 14.702 6.097 10.179 1.00 0.00 C ATOM 336 C LYS A 34 14.040 5.911 11.539 1.00 0.00 C ATOM 337 O LYS A 34 13.269 4.973 11.740 1.00 0.00 O ATOM 338 CB LYS A 34 16.118 5.519 10.225 1.00 0.00 C ATOM 339 CG LYS A 34 16.750 5.546 8.829 1.00 0.00 C ATOM 340 CD LYS A 34 16.102 4.481 7.936 1.00 0.00 C ATOM 341 CE LYS A 34 16.987 4.238 6.717 1.00 0.00 C ATOM 342 NZ LYS A 34 16.450 3.081 5.947 1.00 0.00 N ATOM 0 H LYS A 34 15.691 7.889 9.705 1.00 0.00 H new ATOM 0 HA LYS A 34 14.120 5.574 9.420 1.00 0.00 H new ATOM 0 HB2 LYS A 34 16.730 6.094 10.920 1.00 0.00 H new ATOM 0 HB3 LYS A 34 16.088 4.495 10.598 1.00 0.00 H new ATOM 0 HG2 LYS A 34 16.623 6.532 8.383 1.00 0.00 H new ATOM 0 HG3 LYS A 34 17.822 5.366 8.903 1.00 0.00 H new ATOM 0 HD2 LYS A 34 15.969 3.554 8.494 1.00 0.00 H new ATOM 0 HD3 LYS A 34 15.111 4.808 7.621 1.00 0.00 H new ATOM 0 HE2 LYS A 34 17.014 5.128 6.088 1.00 0.00 H new ATOM 0 HE3 LYS A 34 18.012 4.038 7.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 16.893 3.055 5.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 16.662 2.198 6.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 15.420 3.182 5.842 1.00 0.00 H new ATOM 356 N ARG A 35 14.348 6.808 12.466 1.00 0.00 N ATOM 357 CA ARG A 35 13.782 6.741 13.813 1.00 0.00 C ATOM 358 C ARG A 35 12.294 7.087 13.783 1.00 0.00 C ATOM 359 O ARG A 35 11.571 6.851 14.750 1.00 0.00 O ATOM 360 CB ARG A 35 14.504 7.727 14.724 1.00 0.00 C ATOM 361 CG ARG A 35 16.010 7.459 14.672 1.00 0.00 C ATOM 362 CD ARG A 35 16.757 8.786 14.575 1.00 0.00 C ATOM 363 NE ARG A 35 16.599 9.545 15.809 1.00 0.00 N ATOM 364 CZ ARG A 35 17.410 9.347 16.843 1.00 0.00 C ATOM 365 NH1 ARG A 35 18.386 8.486 16.751 1.00 0.00 N ATOM 366 NH2 ARG A 35 17.237 10.021 17.947 1.00 0.00 N ATOM 0 H ARG A 35 14.985 7.590 12.314 1.00 0.00 H new ATOM 0 HA ARG A 35 13.907 5.726 14.192 1.00 0.00 H new ATOM 0 HB2 ARG A 35 14.294 8.750 14.410 1.00 0.00 H new ATOM 0 HB3 ARG A 35 14.141 7.627 15.747 1.00 0.00 H new ATOM 0 HG2 ARG A 35 16.325 6.916 15.563 1.00 0.00 H new ATOM 0 HG3 ARG A 35 16.249 6.831 13.814 1.00 0.00 H new ATOM 0 HD2 ARG A 35 17.815 8.603 14.385 1.00 0.00 H new ATOM 0 HD3 ARG A 35 16.377 9.364 13.733 1.00 0.00 H new ATOM 0 HE ARG A 35 15.855 10.239 15.880 1.00 0.00 H new ATOM 0 HH11 ARG A 35 18.527 7.965 15.885 1.00 0.00 H new ATOM 0 HH12 ARG A 35 19.009 8.334 17.545 1.00 0.00 H new ATOM 0 HH21 ARG A 35 16.479 10.700 18.017 1.00 0.00 H new ATOM 0 HH22 ARG A 35 17.860 9.869 18.740 1.00 0.00 H new ATOM 380 N LYS A 36 11.854 7.660 12.669 1.00 0.00 N ATOM 381 CA LYS A 36 10.459 8.049 12.512 1.00 0.00 C ATOM 382 C LYS A 36 9.928 7.592 11.150 1.00 0.00 C ATOM 383 O LYS A 36 9.902 8.369 10.191 1.00 0.00 O ATOM 384 CB LYS A 36 10.323 9.568 12.632 1.00 0.00 C ATOM 385 CG LYS A 36 11.078 10.040 13.873 1.00 0.00 C ATOM 386 CD LYS A 36 11.002 11.562 13.968 1.00 0.00 C ATOM 387 CE LYS A 36 11.768 12.035 15.204 1.00 0.00 C ATOM 388 NZ LYS A 36 10.800 12.432 16.266 1.00 0.00 N ATOM 0 H LYS A 36 12.443 7.865 11.862 1.00 0.00 H new ATOM 0 HA LYS A 36 9.875 7.571 13.298 1.00 0.00 H new ATOM 0 HB2 LYS A 36 10.723 10.053 11.741 1.00 0.00 H new ATOM 0 HB3 LYS A 36 9.272 9.847 12.702 1.00 0.00 H new ATOM 0 HG2 LYS A 36 10.649 9.587 14.767 1.00 0.00 H new ATOM 0 HG3 LYS A 36 12.119 9.720 13.822 1.00 0.00 H new ATOM 0 HD2 LYS A 36 11.424 12.014 13.071 1.00 0.00 H new ATOM 0 HD3 LYS A 36 9.962 11.882 14.027 1.00 0.00 H new ATOM 0 HE2 LYS A 36 12.418 11.240 15.568 1.00 0.00 H new ATOM 0 HE3 LYS A 36 12.409 12.878 14.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 11.320 12.754 17.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 10.197 13.204 15.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 10.206 11.616 16.517 1.00 0.00 H new ATOM 402 N PRO A 37 9.507 6.356 11.045 1.00 0.00 N ATOM 403 CA PRO A 37 8.972 5.788 9.776 1.00 0.00 C ATOM 404 C PRO A 37 7.593 6.336 9.420 1.00 0.00 C ATOM 405 O PRO A 37 6.849 6.782 10.290 1.00 0.00 O ATOM 406 CB PRO A 37 8.928 4.285 10.048 1.00 0.00 C ATOM 407 CG PRO A 37 8.763 4.167 11.517 1.00 0.00 C ATOM 408 CD PRO A 37 9.489 5.360 12.125 1.00 0.00 C ATOM 0 HA PRO A 37 9.590 6.050 8.917 1.00 0.00 H new ATOM 0 HB2 PRO A 37 8.101 3.812 9.518 1.00 0.00 H new ATOM 0 HB3 PRO A 37 9.843 3.796 9.713 1.00 0.00 H new ATOM 0 HG2 PRO A 37 7.708 4.172 11.792 1.00 0.00 H new ATOM 0 HG3 PRO A 37 9.183 3.229 11.881 1.00 0.00 H new ATOM 0 HD2 PRO A 37 8.969 5.736 13.006 1.00 0.00 H new ATOM 0 HD3 PRO A 37 10.498 5.095 12.440 1.00 0.00 H new ATOM 416 N TYR A 38 7.266 6.306 8.132 1.00 0.00 N ATOM 417 CA TYR A 38 5.977 6.803 7.663 1.00 0.00 C ATOM 418 C TYR A 38 4.936 5.690 7.698 1.00 0.00 C ATOM 419 O TYR A 38 5.278 4.510 7.759 1.00 0.00 O ATOM 420 CB TYR A 38 6.114 7.338 6.241 1.00 0.00 C ATOM 421 CG TYR A 38 7.034 8.533 6.243 1.00 0.00 C ATOM 422 CD1 TYR A 38 8.419 8.341 6.284 1.00 0.00 C ATOM 423 CD2 TYR A 38 6.506 9.830 6.185 1.00 0.00 C ATOM 424 CE1 TYR A 38 9.278 9.440 6.275 1.00 0.00 C ATOM 425 CE2 TYR A 38 7.369 10.934 6.177 1.00 0.00 C ATOM 426 CZ TYR A 38 8.756 10.739 6.223 1.00 0.00 C ATOM 427 OH TYR A 38 9.606 11.827 6.215 1.00 0.00 O ATOM 0 H TYR A 38 7.873 5.944 7.397 1.00 0.00 H new ATOM 0 HA TYR A 38 5.652 7.609 8.321 1.00 0.00 H new ATOM 0 HB2 TYR A 38 6.509 6.562 5.585 1.00 0.00 H new ATOM 0 HB3 TYR A 38 5.136 7.619 5.850 1.00 0.00 H new ATOM 0 HD1 TYR A 38 8.824 7.340 6.323 1.00 0.00 H new ATOM 0 HD2 TYR A 38 5.437 9.978 6.147 1.00 0.00 H new ATOM 0 HE1 TYR A 38 10.347 9.289 6.308 1.00 0.00 H new ATOM 0 HE2 TYR A 38 6.965 11.935 6.135 1.00 0.00 H new ATOM 0 HH TYR A 38 9.080 12.653 6.175 1.00 0.00 H new ATOM 437 N SER A 39 3.666 6.072 7.664 1.00 0.00 N ATOM 438 CA SER A 39 2.582 5.098 7.696 1.00 0.00 C ATOM 439 C SER A 39 1.837 5.120 6.378 1.00 0.00 C ATOM 440 O SER A 39 1.623 6.188 5.815 1.00 0.00 O ATOM 441 CB SER A 39 1.616 5.428 8.831 1.00 0.00 C ATOM 442 OG SER A 39 1.283 6.809 8.783 1.00 0.00 O ATOM 0 H SER A 39 3.362 7.044 7.615 1.00 0.00 H new ATOM 0 HA SER A 39 3.003 4.106 7.860 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.714 4.822 8.743 1.00 0.00 H new ATOM 0 HB3 SER A 39 2.070 5.186 9.792 1.00 0.00 H new ATOM 0 HG SER A 39 0.661 7.021 9.510 1.00 0.00 H new ATOM 448 N ASP A 40 1.448 3.937 5.898 1.00 0.00 N ATOM 449 CA ASP A 40 0.735 3.828 4.633 1.00 0.00 C ATOM 450 C ASP A 40 -0.044 5.099 4.338 1.00 0.00 C ATOM 451 O ASP A 40 0.037 5.647 3.244 1.00 0.00 O ATOM 452 CB ASP A 40 -0.216 2.635 4.671 1.00 0.00 C ATOM 453 CG ASP A 40 -1.182 2.779 5.836 1.00 0.00 C ATOM 454 OD1 ASP A 40 -2.171 2.065 5.852 1.00 0.00 O ATOM 455 OD2 ASP A 40 -0.919 3.602 6.697 1.00 0.00 O ATOM 0 H ASP A 40 1.616 3.047 6.367 1.00 0.00 H new ATOM 0 HA ASP A 40 1.468 3.681 3.840 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.770 2.570 3.734 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.351 1.710 4.770 1.00 0.00 H new ATOM 460 N GLN A 41 -0.804 5.569 5.317 1.00 0.00 N ATOM 461 CA GLN A 41 -1.587 6.778 5.135 1.00 0.00 C ATOM 462 C GLN A 41 -0.689 7.980 4.868 1.00 0.00 C ATOM 463 O GLN A 41 -0.919 8.738 3.930 1.00 0.00 O ATOM 464 CB GLN A 41 -2.421 7.039 6.394 1.00 0.00 C ATOM 465 CG GLN A 41 -2.991 8.458 6.349 1.00 0.00 C ATOM 466 CD GLN A 41 -3.708 8.692 5.024 1.00 0.00 C ATOM 467 OE1 GLN A 41 -4.792 8.153 4.798 1.00 0.00 O ATOM 468 NE2 GLN A 41 -3.149 9.447 4.118 1.00 0.00 N ATOM 0 H GLN A 41 -0.893 5.135 6.236 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.240 6.637 4.273 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -3.231 6.313 6.462 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -1.804 6.912 7.284 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -3.684 8.607 7.178 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -2.188 9.185 6.470 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -2.251 9.892 4.308 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -3.610 9.592 3.220 1.00 0.00 H new ATOM 477 N GLU A 42 0.329 8.165 5.698 1.00 0.00 N ATOM 478 CA GLU A 42 1.217 9.297 5.528 1.00 0.00 C ATOM 479 C GLU A 42 1.960 9.233 4.201 1.00 0.00 C ATOM 480 O GLU A 42 1.876 10.152 3.392 1.00 0.00 O ATOM 481 CB GLU A 42 2.219 9.325 6.676 1.00 0.00 C ATOM 482 CG GLU A 42 1.505 9.663 7.986 1.00 0.00 C ATOM 483 CD GLU A 42 0.935 11.074 7.917 1.00 0.00 C ATOM 484 OE1 GLU A 42 1.409 11.842 7.096 1.00 0.00 O ATOM 485 OE2 GLU A 42 0.035 11.368 8.688 1.00 0.00 O ATOM 0 H GLU A 42 0.555 7.554 6.483 1.00 0.00 H new ATOM 0 HA GLU A 42 0.616 10.206 5.529 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.714 8.358 6.761 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.995 10.063 6.474 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.704 8.947 8.169 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.201 9.583 8.821 1.00 0.00 H new ATOM 492 N ILE A 43 2.668 8.136 3.982 1.00 0.00 N ATOM 493 CA ILE A 43 3.424 7.949 2.745 1.00 0.00 C ATOM 494 C ILE A 43 2.520 8.152 1.544 1.00 0.00 C ATOM 495 O ILE A 43 2.923 8.736 0.545 1.00 0.00 O ATOM 496 CB ILE A 43 4.044 6.543 2.699 1.00 0.00 C ATOM 497 CG1 ILE A 43 3.430 5.675 3.799 1.00 0.00 C ATOM 498 CG2 ILE A 43 5.558 6.637 2.906 1.00 0.00 C ATOM 499 CD1 ILE A 43 3.908 4.229 3.643 1.00 0.00 C ATOM 0 H ILE A 43 2.737 7.361 4.641 1.00 0.00 H new ATOM 0 HA ILE A 43 4.226 8.687 2.717 1.00 0.00 H new ATOM 0 HB ILE A 43 3.841 6.094 1.727 1.00 0.00 H new ATOM 0 HG12 ILE A 43 3.714 6.058 4.779 1.00 0.00 H new ATOM 0 HG13 ILE A 43 2.342 5.717 3.744 1.00 0.00 H new ATOM 0 HG21 ILE A 43 5.993 5.638 2.873 1.00 0.00 H new ATOM 0 HG22 ILE A 43 5.996 7.250 2.118 1.00 0.00 H new ATOM 0 HG23 ILE A 43 5.765 7.090 3.875 1.00 0.00 H new ATOM 0 HD11 ILE A 43 3.469 3.614 4.428 1.00 0.00 H new ATOM 0 HD12 ILE A 43 3.602 3.848 2.669 1.00 0.00 H new ATOM 0 HD13 ILE A 43 4.995 4.195 3.721 1.00 0.00 H new ATOM 511 N ALA A 44 1.295 7.684 1.656 1.00 0.00 N ATOM 512 CA ALA A 44 0.340 7.842 0.566 1.00 0.00 C ATOM 513 C ALA A 44 -0.029 9.308 0.403 1.00 0.00 C ATOM 514 O ALA A 44 -0.296 9.777 -0.701 1.00 0.00 O ATOM 515 CB ALA A 44 -0.914 7.013 0.831 1.00 0.00 C ATOM 0 H ALA A 44 0.935 7.197 2.476 1.00 0.00 H new ATOM 0 HA ALA A 44 0.803 7.488 -0.355 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -1.616 7.142 0.008 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -0.643 5.960 0.915 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -1.379 7.343 1.760 1.00 0.00 H new ATOM 521 N ASN A 45 -0.066 10.021 1.520 1.00 0.00 N ATOM 522 CA ASN A 45 -0.427 11.438 1.493 1.00 0.00 C ATOM 523 C ASN A 45 0.639 12.271 0.791 1.00 0.00 C ATOM 524 O ASN A 45 0.340 13.051 -0.109 1.00 0.00 O ATOM 525 CB ASN A 45 -0.622 11.955 2.921 1.00 0.00 C ATOM 526 CG ASN A 45 -1.033 13.425 2.901 1.00 0.00 C ATOM 527 OD1 ASN A 45 -1.876 13.825 2.098 1.00 0.00 O ATOM 528 ND2 ASN A 45 -0.484 14.257 3.745 1.00 0.00 N ATOM 0 H ASN A 45 0.146 9.651 2.447 1.00 0.00 H new ATOM 0 HA ASN A 45 -1.358 11.534 0.935 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -1.385 11.364 3.428 1.00 0.00 H new ATOM 0 HB3 ASN A 45 0.302 11.836 3.487 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -0.754 15.241 3.740 1.00 0.00 H new ATOM 0 HD22 ASN A 45 0.214 13.923 4.409 1.00 0.00 H new ATOM 535 N ILE A 46 1.881 12.091 1.205 1.00 0.00 N ATOM 536 CA ILE A 46 2.992 12.823 0.613 1.00 0.00 C ATOM 537 C ILE A 46 3.157 12.430 -0.851 1.00 0.00 C ATOM 538 O ILE A 46 3.437 13.269 -1.700 1.00 0.00 O ATOM 539 CB ILE A 46 4.276 12.538 1.391 1.00 0.00 C ATOM 540 CG1 ILE A 46 4.047 12.837 2.872 1.00 0.00 C ATOM 541 CG2 ILE A 46 5.392 13.438 0.869 1.00 0.00 C ATOM 542 CD1 ILE A 46 4.541 11.656 3.692 1.00 0.00 C ATOM 0 H ILE A 46 2.148 11.445 1.948 1.00 0.00 H new ATOM 0 HA ILE A 46 2.783 13.892 0.663 1.00 0.00 H new ATOM 0 HB ILE A 46 4.554 11.492 1.264 1.00 0.00 H new ATOM 0 HG12 ILE A 46 4.577 13.745 3.160 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.988 13.012 3.062 1.00 0.00 H new ATOM 0 HG21 ILE A 46 6.310 13.237 1.422 1.00 0.00 H new ATOM 0 HG22 ILE A 46 5.555 13.238 -0.190 1.00 0.00 H new ATOM 0 HG23 ILE A 46 5.109 14.482 1.002 1.00 0.00 H new ATOM 0 HD11 ILE A 46 4.383 11.857 4.752 1.00 0.00 H new ATOM 0 HD12 ILE A 46 3.991 10.759 3.407 1.00 0.00 H new ATOM 0 HD13 ILE A 46 5.604 11.503 3.506 1.00 0.00 H new ATOM 554 N LEU A 47 2.977 11.144 -1.130 1.00 0.00 N ATOM 555 CA LEU A 47 3.106 10.625 -2.487 1.00 0.00 C ATOM 556 C LEU A 47 2.088 11.269 -3.411 1.00 0.00 C ATOM 557 O LEU A 47 2.337 11.445 -4.602 1.00 0.00 O ATOM 558 CB LEU A 47 2.930 9.106 -2.491 1.00 0.00 C ATOM 559 CG LEU A 47 4.296 8.409 -2.400 1.00 0.00 C ATOM 560 CD1 LEU A 47 5.208 9.098 -1.379 1.00 0.00 C ATOM 561 CD2 LEU A 47 4.089 6.955 -1.987 1.00 0.00 C ATOM 0 H LEU A 47 2.740 10.439 -0.432 1.00 0.00 H new ATOM 0 HA LEU A 47 4.104 10.869 -2.851 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.304 8.804 -1.652 1.00 0.00 H new ATOM 0 HB3 LEU A 47 2.416 8.795 -3.401 1.00 0.00 H new ATOM 0 HG LEU A 47 4.775 8.464 -3.378 1.00 0.00 H new ATOM 0 HD11 LEU A 47 6.166 8.580 -1.339 1.00 0.00 H new ATOM 0 HD12 LEU A 47 5.368 10.135 -1.675 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.739 9.070 -0.395 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.055 6.455 -1.921 1.00 0.00 H new ATOM 0 HD22 LEU A 47 3.594 6.919 -1.016 1.00 0.00 H new ATOM 0 HD23 LEU A 47 3.469 6.451 -2.729 1.00 0.00 H new ATOM 573 N LYS A 48 0.947 11.620 -2.858 1.00 0.00 N ATOM 574 CA LYS A 48 -0.095 12.251 -3.646 1.00 0.00 C ATOM 575 C LYS A 48 0.235 13.719 -3.890 1.00 0.00 C ATOM 576 O LYS A 48 -0.411 14.384 -4.699 1.00 0.00 O ATOM 577 CB LYS A 48 -1.429 12.126 -2.906 1.00 0.00 C ATOM 578 CG LYS A 48 -1.827 13.477 -2.297 1.00 0.00 C ATOM 579 CD LYS A 48 -3.022 13.281 -1.375 1.00 0.00 C ATOM 580 CE LYS A 48 -3.415 14.633 -0.774 1.00 0.00 C ATOM 581 NZ LYS A 48 -4.589 14.460 0.123 1.00 0.00 N ATOM 0 H LYS A 48 0.716 11.482 -1.874 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.165 11.753 -4.613 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -2.204 11.787 -3.593 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -1.348 11.375 -2.120 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -0.990 13.899 -1.741 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -2.075 14.186 -3.087 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -3.860 12.858 -1.929 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -2.774 12.575 -0.583 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.577 15.051 -0.216 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.653 15.340 -1.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -4.854 15.380 0.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -5.389 14.079 -0.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -4.346 13.800 0.889 1.00 0.00 H new ATOM 595 N GLU A 49 1.233 14.229 -3.175 1.00 0.00 N ATOM 596 CA GLU A 49 1.615 15.624 -3.322 1.00 0.00 C ATOM 597 C GLU A 49 2.626 15.790 -4.449 1.00 0.00 C ATOM 598 O GLU A 49 2.824 16.894 -4.957 1.00 0.00 O ATOM 599 CB GLU A 49 2.212 16.144 -2.008 1.00 0.00 C ATOM 600 CG GLU A 49 1.123 16.192 -0.932 1.00 0.00 C ATOM 601 CD GLU A 49 1.718 16.648 0.397 1.00 0.00 C ATOM 602 OE1 GLU A 49 2.910 16.906 0.433 1.00 0.00 O ATOM 603 OE2 GLU A 49 0.972 16.734 1.359 1.00 0.00 O ATOM 0 H GLU A 49 1.784 13.703 -2.497 1.00 0.00 H new ATOM 0 HA GLU A 49 0.724 16.201 -3.568 1.00 0.00 H new ATOM 0 HB2 GLU A 49 3.027 15.496 -1.686 1.00 0.00 H new ATOM 0 HB3 GLU A 49 2.634 17.138 -2.157 1.00 0.00 H new ATOM 0 HG2 GLU A 49 0.329 16.874 -1.237 1.00 0.00 H new ATOM 0 HG3 GLU A 49 0.670 15.207 -0.818 1.00 0.00 H new ATOM 610 N LYS A 50 3.277 14.696 -4.826 1.00 0.00 N ATOM 611 CA LYS A 50 4.280 14.744 -5.874 1.00 0.00 C ATOM 612 C LYS A 50 3.630 14.498 -7.224 1.00 0.00 C ATOM 613 O LYS A 50 3.520 15.402 -8.050 1.00 0.00 O ATOM 614 CB LYS A 50 5.321 13.654 -5.625 1.00 0.00 C ATOM 615 CG LYS A 50 5.570 13.508 -4.123 1.00 0.00 C ATOM 616 CD LYS A 50 6.385 14.693 -3.599 1.00 0.00 C ATOM 617 CE LYS A 50 6.260 14.755 -2.080 1.00 0.00 C ATOM 618 NZ LYS A 50 7.357 15.602 -1.527 1.00 0.00 N ATOM 0 H LYS A 50 3.127 13.771 -4.422 1.00 0.00 H new ATOM 0 HA LYS A 50 4.753 15.726 -5.870 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.975 12.707 -6.039 1.00 0.00 H new ATOM 0 HB3 LYS A 50 6.252 13.904 -6.134 1.00 0.00 H new ATOM 0 HG2 LYS A 50 4.619 13.451 -3.594 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.101 12.577 -3.925 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.431 14.585 -3.886 1.00 0.00 H new ATOM 0 HD3 LYS A 50 6.026 15.621 -4.044 1.00 0.00 H new ATOM 0 HE2 LYS A 50 5.291 15.168 -1.800 1.00 0.00 H new ATOM 0 HE3 LYS A 50 6.313 13.751 -1.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 7.273 15.646 -0.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 8.277 15.190 -1.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.286 16.562 -1.921 1.00 0.00 H new ATOM 632 N GLY A 51 3.200 13.263 -7.432 1.00 0.00 N ATOM 633 CA GLY A 51 2.555 12.905 -8.697 1.00 0.00 C ATOM 634 C GLY A 51 2.237 11.418 -8.775 1.00 0.00 C ATOM 635 O GLY A 51 2.057 10.869 -9.865 1.00 0.00 O ATOM 0 H GLY A 51 3.281 12.501 -6.759 1.00 0.00 H new ATOM 0 HA2 GLY A 51 1.635 13.479 -8.810 1.00 0.00 H new ATOM 0 HA3 GLY A 51 3.206 13.180 -9.527 1.00 0.00 H new ATOM 639 N PHE A 52 2.168 10.767 -7.623 1.00 0.00 N ATOM 640 CA PHE A 52 1.875 9.348 -7.586 1.00 0.00 C ATOM 641 C PHE A 52 0.395 9.120 -7.330 1.00 0.00 C ATOM 642 O PHE A 52 -0.123 8.037 -7.601 1.00 0.00 O ATOM 643 CB PHE A 52 2.684 8.683 -6.475 1.00 0.00 C ATOM 644 CG PHE A 52 4.155 8.941 -6.683 1.00 0.00 C ATOM 645 CD1 PHE A 52 4.838 9.821 -5.834 1.00 0.00 C ATOM 646 CD2 PHE A 52 4.836 8.305 -7.723 1.00 0.00 C ATOM 647 CE1 PHE A 52 6.203 10.064 -6.029 1.00 0.00 C ATOM 648 CE2 PHE A 52 6.197 8.546 -7.917 1.00 0.00 C ATOM 649 CZ PHE A 52 6.883 9.425 -7.071 1.00 0.00 C ATOM 0 H PHE A 52 2.310 11.198 -6.709 1.00 0.00 H new ATOM 0 HA PHE A 52 2.143 8.913 -8.549 1.00 0.00 H new ATOM 0 HB2 PHE A 52 2.372 9.070 -5.505 1.00 0.00 H new ATOM 0 HB3 PHE A 52 2.492 7.610 -6.467 1.00 0.00 H new ATOM 0 HD1 PHE A 52 4.312 10.312 -5.029 1.00 0.00 H new ATOM 0 HD2 PHE A 52 4.309 7.626 -8.378 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.730 10.744 -5.376 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.722 8.053 -8.722 1.00 0.00 H new ATOM 0 HZ PHE A 52 7.936 9.610 -7.223 1.00 0.00 H new ATOM 659 N LYS A 53 -0.271 10.153 -6.802 1.00 0.00 N ATOM 660 CA LYS A 53 -1.697 10.075 -6.501 1.00 0.00 C ATOM 661 C LYS A 53 -2.104 8.636 -6.216 1.00 0.00 C ATOM 662 O LYS A 53 -3.131 8.164 -6.698 1.00 0.00 O ATOM 663 CB LYS A 53 -2.513 10.626 -7.670 1.00 0.00 C ATOM 664 CG LYS A 53 -1.893 10.169 -8.989 1.00 0.00 C ATOM 665 CD LYS A 53 -2.901 10.373 -10.122 1.00 0.00 C ATOM 666 CE LYS A 53 -3.784 9.130 -10.243 1.00 0.00 C ATOM 667 NZ LYS A 53 -5.005 9.461 -11.031 1.00 0.00 N ATOM 0 H LYS A 53 0.158 11.050 -6.576 1.00 0.00 H new ATOM 0 HA LYS A 53 -1.896 10.676 -5.614 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -3.544 10.279 -7.602 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -2.539 11.715 -7.627 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -0.983 10.734 -9.191 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -1.608 9.119 -8.925 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -3.515 11.252 -9.924 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -2.378 10.555 -11.061 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -3.232 8.325 -10.729 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -4.064 8.772 -9.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -5.605 8.616 -11.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -5.534 10.216 -10.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -4.729 9.783 -11.981 1.00 0.00 H new ATOM 681 N VAL A 54 -1.281 7.942 -5.436 1.00 0.00 N ATOM 682 CA VAL A 54 -1.561 6.550 -5.103 1.00 0.00 C ATOM 683 C VAL A 54 -2.475 6.460 -3.882 1.00 0.00 C ATOM 684 O VAL A 54 -2.616 7.424 -3.129 1.00 0.00 O ATOM 685 CB VAL A 54 -0.253 5.805 -4.832 1.00 0.00 C ATOM 686 CG1 VAL A 54 0.612 6.614 -3.871 1.00 0.00 C ATOM 687 CG2 VAL A 54 -0.571 4.441 -4.222 1.00 0.00 C ATOM 0 H VAL A 54 -0.424 8.315 -5.027 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.069 6.088 -5.949 1.00 0.00 H new ATOM 0 HB VAL A 54 0.291 5.668 -5.767 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.543 6.079 -3.681 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.835 7.585 -4.312 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.077 6.756 -2.932 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.357 3.905 -4.026 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.115 4.578 -3.287 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.183 3.866 -4.917 1.00 0.00 H new ATOM 697 N ALA A 55 -3.098 5.298 -3.696 1.00 0.00 N ATOM 698 CA ALA A 55 -3.997 5.091 -2.572 1.00 0.00 C ATOM 699 C ALA A 55 -3.276 4.374 -1.436 1.00 0.00 C ATOM 700 O ALA A 55 -2.309 3.646 -1.655 1.00 0.00 O ATOM 701 CB ALA A 55 -5.209 4.264 -3.016 1.00 0.00 C ATOM 0 H ALA A 55 -2.995 4.490 -4.310 1.00 0.00 H new ATOM 0 HA ALA A 55 -4.334 6.064 -2.216 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -5.877 4.114 -2.168 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -5.740 4.793 -3.807 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -4.873 3.297 -3.389 1.00 0.00 H new ATOM 707 N ARG A 56 -3.759 4.587 -0.223 1.00 0.00 N ATOM 708 CA ARG A 56 -3.163 3.966 0.953 1.00 0.00 C ATOM 709 C ARG A 56 -3.214 2.453 0.837 1.00 0.00 C ATOM 710 O ARG A 56 -2.354 1.749 1.351 1.00 0.00 O ATOM 711 CB ARG A 56 -3.904 4.407 2.212 1.00 0.00 C ATOM 712 CG ARG A 56 -3.165 3.895 3.451 1.00 0.00 C ATOM 713 CD ARG A 56 -3.958 4.255 4.705 1.00 0.00 C ATOM 714 NE ARG A 56 -5.193 3.487 4.764 1.00 0.00 N ATOM 715 CZ ARG A 56 -6.095 3.714 5.712 1.00 0.00 C ATOM 716 NH1 ARG A 56 -5.875 4.627 6.618 1.00 0.00 N ATOM 717 NH2 ARG A 56 -7.197 3.018 5.741 1.00 0.00 N ATOM 0 H ARG A 56 -4.562 5.184 -0.025 1.00 0.00 H new ATOM 0 HA ARG A 56 -2.122 4.282 1.018 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -3.975 5.494 2.242 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -4.924 4.022 2.200 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -3.035 2.815 3.389 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -2.169 4.334 3.500 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -3.357 4.057 5.592 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -4.185 5.321 4.705 1.00 0.00 H new ATOM 0 HE ARG A 56 -5.368 2.764 4.067 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -5.010 5.167 6.598 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -6.568 4.801 7.346 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -7.366 2.300 5.036 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -7.891 3.191 6.469 1.00 0.00 H new ATOM 731 N ARG A 57 -4.242 1.956 0.177 1.00 0.00 N ATOM 732 CA ARG A 57 -4.407 0.525 0.015 1.00 0.00 C ATOM 733 C ARG A 57 -3.295 -0.049 -0.857 1.00 0.00 C ATOM 734 O ARG A 57 -2.849 -1.174 -0.643 1.00 0.00 O ATOM 735 CB ARG A 57 -5.769 0.220 -0.614 1.00 0.00 C ATOM 736 CG ARG A 57 -6.394 -1.010 0.062 1.00 0.00 C ATOM 737 CD ARG A 57 -7.091 -0.587 1.359 1.00 0.00 C ATOM 738 NE ARG A 57 -7.665 -1.749 2.027 1.00 0.00 N ATOM 739 CZ ARG A 57 -6.914 -2.558 2.764 1.00 0.00 C ATOM 740 NH1 ARG A 57 -5.637 -2.325 2.891 1.00 0.00 N ATOM 741 NH2 ARG A 57 -7.454 -3.587 3.357 1.00 0.00 N ATOM 0 H ARG A 57 -4.974 2.520 -0.255 1.00 0.00 H new ATOM 0 HA ARG A 57 -4.354 0.060 0.999 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -6.430 1.080 -0.506 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -5.653 0.039 -1.683 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -7.111 -1.482 -0.610 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -5.623 -1.750 0.277 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -6.377 -0.095 2.020 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -7.874 0.138 1.139 1.00 0.00 H new ATOM 0 HE ARG A 57 -8.661 -1.944 1.926 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -5.216 -1.522 2.424 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -5.059 -2.946 3.457 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -8.452 -3.769 3.254 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -6.878 -4.209 3.924 1.00 0.00 H new ATOM 755 N THR A 58 -2.858 0.716 -1.860 1.00 0.00 N ATOM 756 CA THR A 58 -1.825 0.252 -2.749 1.00 0.00 C ATOM 757 C THR A 58 -0.474 0.364 -2.078 1.00 0.00 C ATOM 758 O THR A 58 0.363 -0.537 -2.158 1.00 0.00 O ATOM 759 CB THR A 58 -1.832 1.100 -4.018 1.00 0.00 C ATOM 760 OG1 THR A 58 -3.173 1.374 -4.396 1.00 0.00 O ATOM 761 CG2 THR A 58 -1.155 0.337 -5.142 1.00 0.00 C ATOM 0 H THR A 58 -3.209 1.651 -2.065 1.00 0.00 H new ATOM 0 HA THR A 58 -2.013 -0.792 -3.001 1.00 0.00 H new ATOM 0 HB THR A 58 -1.300 2.032 -3.829 1.00 0.00 H new ATOM 0 HG1 THR A 58 -3.178 1.920 -5.210 1.00 0.00 H new ATOM 0 HG21 THR A 58 -1.160 0.943 -6.048 1.00 0.00 H new ATOM 0 HG22 THR A 58 -0.126 0.113 -4.861 1.00 0.00 H new ATOM 0 HG23 THR A 58 -1.692 -0.594 -5.325 1.00 0.00 H new ATOM 769 N VAL A 59 -0.263 1.503 -1.438 1.00 0.00 N ATOM 770 CA VAL A 59 0.998 1.761 -0.780 1.00 0.00 C ATOM 771 C VAL A 59 1.210 0.789 0.376 1.00 0.00 C ATOM 772 O VAL A 59 2.341 0.443 0.714 1.00 0.00 O ATOM 773 CB VAL A 59 1.050 3.201 -0.265 1.00 0.00 C ATOM 774 CG1 VAL A 59 0.608 3.250 1.194 1.00 0.00 C ATOM 775 CG2 VAL A 59 2.487 3.738 -0.369 1.00 0.00 C ATOM 0 H VAL A 59 -0.947 2.256 -1.363 1.00 0.00 H new ATOM 0 HA VAL A 59 1.796 1.618 -1.509 1.00 0.00 H new ATOM 0 HB VAL A 59 0.381 3.814 -0.870 1.00 0.00 H new ATOM 0 HG11 VAL A 59 0.648 4.279 1.552 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -0.412 2.876 1.278 1.00 0.00 H new ATOM 0 HG13 VAL A 59 1.272 2.630 1.796 1.00 0.00 H new ATOM 0 HG21 VAL A 59 2.520 4.764 -0.001 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.152 3.116 0.230 1.00 0.00 H new ATOM 0 HG23 VAL A 59 2.809 3.715 -1.410 1.00 0.00 H new ATOM 785 N ALA A 60 0.106 0.372 0.990 1.00 0.00 N ATOM 786 CA ALA A 60 0.159 -0.548 2.119 1.00 0.00 C ATOM 787 C ALA A 60 0.473 -1.962 1.649 1.00 0.00 C ATOM 788 O ALA A 60 1.028 -2.767 2.395 1.00 0.00 O ATOM 789 CB ALA A 60 -1.177 -0.546 2.859 1.00 0.00 C ATOM 0 H ALA A 60 -0.836 0.658 0.723 1.00 0.00 H new ATOM 0 HA ALA A 60 0.950 -0.216 2.791 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -1.128 -1.236 3.701 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -1.388 0.459 3.225 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -1.970 -0.859 2.179 1.00 0.00 H new ATOM 795 N LYS A 61 0.103 -2.259 0.408 1.00 0.00 N ATOM 796 CA LYS A 61 0.339 -3.577 -0.161 1.00 0.00 C ATOM 797 C LYS A 61 1.703 -3.639 -0.848 1.00 0.00 C ATOM 798 O LYS A 61 2.195 -4.717 -1.181 1.00 0.00 O ATOM 799 CB LYS A 61 -0.772 -3.894 -1.165 1.00 0.00 C ATOM 800 CG LYS A 61 -2.093 -4.115 -0.421 1.00 0.00 C ATOM 801 CD LYS A 61 -3.216 -4.362 -1.434 1.00 0.00 C ATOM 802 CE LYS A 61 -3.162 -5.814 -1.908 1.00 0.00 C ATOM 803 NZ LYS A 61 -4.363 -6.116 -2.739 1.00 0.00 N ATOM 0 H LYS A 61 -0.361 -1.604 -0.221 1.00 0.00 H new ATOM 0 HA LYS A 61 0.334 -4.316 0.641 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -0.877 -3.075 -1.877 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -0.514 -4.784 -1.739 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -2.004 -4.966 0.254 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -2.327 -3.245 0.192 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -4.184 -4.152 -0.979 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -3.110 -3.687 -2.283 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -2.255 -5.984 -2.488 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -3.123 -6.486 -1.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -4.323 -7.104 -3.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -5.223 -5.970 -2.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -4.381 -5.484 -3.565 1.00 0.00 H new ATOM 817 N TYR A 62 2.306 -2.474 -1.054 1.00 0.00 N ATOM 818 CA TYR A 62 3.615 -2.391 -1.697 1.00 0.00 C ATOM 819 C TYR A 62 4.733 -2.421 -0.663 1.00 0.00 C ATOM 820 O TYR A 62 5.740 -3.103 -0.841 1.00 0.00 O ATOM 821 CB TYR A 62 3.695 -1.100 -2.520 1.00 0.00 C ATOM 822 CG TYR A 62 3.254 -1.369 -3.943 1.00 0.00 C ATOM 823 CD1 TYR A 62 2.296 -2.355 -4.223 1.00 0.00 C ATOM 824 CD2 TYR A 62 3.837 -0.646 -4.988 1.00 0.00 C ATOM 825 CE1 TYR A 62 1.931 -2.613 -5.553 1.00 0.00 C ATOM 826 CE2 TYR A 62 3.466 -0.897 -6.312 1.00 0.00 C ATOM 827 CZ TYR A 62 2.515 -1.883 -6.596 1.00 0.00 C ATOM 828 OH TYR A 62 2.157 -2.140 -7.905 1.00 0.00 O ATOM 0 H TYR A 62 1.911 -1.573 -0.786 1.00 0.00 H new ATOM 0 HA TYR A 62 3.739 -3.253 -2.353 1.00 0.00 H new ATOM 0 HB2 TYR A 62 3.062 -0.333 -2.073 1.00 0.00 H new ATOM 0 HB3 TYR A 62 4.715 -0.716 -2.512 1.00 0.00 H new ATOM 0 HD1 TYR A 62 1.841 -2.913 -3.418 1.00 0.00 H new ATOM 0 HD2 TYR A 62 4.577 0.110 -4.771 1.00 0.00 H new ATOM 0 HE1 TYR A 62 1.199 -3.376 -5.773 1.00 0.00 H new ATOM 0 HE2 TYR A 62 3.913 -0.330 -7.115 1.00 0.00 H new ATOM 0 HH TYR A 62 2.655 -1.544 -8.503 1.00 0.00 H new ATOM 838 N ARG A 63 4.553 -1.687 0.419 1.00 0.00 N ATOM 839 CA ARG A 63 5.568 -1.648 1.459 1.00 0.00 C ATOM 840 C ARG A 63 5.944 -3.055 1.900 1.00 0.00 C ATOM 841 O ARG A 63 7.074 -3.299 2.321 1.00 0.00 O ATOM 842 CB ARG A 63 5.059 -0.854 2.660 1.00 0.00 C ATOM 843 CG ARG A 63 3.704 -1.415 3.099 1.00 0.00 C ATOM 844 CD ARG A 63 3.363 -0.937 4.516 1.00 0.00 C ATOM 845 NE ARG A 63 3.225 -2.088 5.396 1.00 0.00 N ATOM 846 CZ ARG A 63 2.057 -2.697 5.552 1.00 0.00 C ATOM 847 NH1 ARG A 63 0.992 -2.233 4.957 1.00 0.00 N ATOM 848 NH2 ARG A 63 1.974 -3.755 6.306 1.00 0.00 N ATOM 0 H ARG A 63 3.727 -1.117 0.601 1.00 0.00 H new ATOM 0 HA ARG A 63 6.454 -1.161 1.051 1.00 0.00 H new ATOM 0 HB2 ARG A 63 5.774 -0.915 3.480 1.00 0.00 H new ATOM 0 HB3 ARG A 63 4.962 0.200 2.399 1.00 0.00 H new ATOM 0 HG2 ARG A 63 2.928 -1.095 2.404 1.00 0.00 H new ATOM 0 HG3 ARG A 63 3.728 -2.504 3.071 1.00 0.00 H new ATOM 0 HD2 ARG A 63 4.146 -0.275 4.886 1.00 0.00 H new ATOM 0 HD3 ARG A 63 2.437 -0.362 4.504 1.00 0.00 H new ATOM 0 HE ARG A 63 4.041 -2.432 5.902 1.00 0.00 H new ATOM 0 HH11 ARG A 63 1.057 -1.401 4.371 1.00 0.00 H new ATOM 0 HH12 ARG A 63 0.095 -2.703 5.078 1.00 0.00 H new ATOM 0 HH21 ARG A 63 2.806 -4.114 6.775 1.00 0.00 H new ATOM 0 HH22 ARG A 63 1.077 -4.225 6.428 1.00 0.00 H new ATOM 862 N GLU A 64 4.993 -3.975 1.806 1.00 0.00 N ATOM 863 CA GLU A 64 5.244 -5.356 2.204 1.00 0.00 C ATOM 864 C GLU A 64 5.778 -6.174 1.035 1.00 0.00 C ATOM 865 O GLU A 64 6.458 -7.182 1.231 1.00 0.00 O ATOM 866 CB GLU A 64 3.957 -5.990 2.731 1.00 0.00 C ATOM 867 CG GLU A 64 4.253 -7.405 3.235 1.00 0.00 C ATOM 868 CD GLU A 64 3.010 -7.994 3.892 1.00 0.00 C ATOM 869 OE1 GLU A 64 1.949 -7.902 3.299 1.00 0.00 O ATOM 870 OE2 GLU A 64 3.137 -8.528 4.983 1.00 0.00 O ATOM 0 H GLU A 64 4.050 -3.794 1.462 1.00 0.00 H new ATOM 0 HA GLU A 64 5.997 -5.350 2.993 1.00 0.00 H new ATOM 0 HB2 GLU A 64 3.545 -5.384 3.538 1.00 0.00 H new ATOM 0 HB3 GLU A 64 3.206 -6.023 1.942 1.00 0.00 H new ATOM 0 HG2 GLU A 64 4.570 -8.037 2.405 1.00 0.00 H new ATOM 0 HG3 GLU A 64 5.076 -7.381 3.950 1.00 0.00 H new ATOM 877 N MET A 65 5.469 -5.740 -0.183 1.00 0.00 N ATOM 878 CA MET A 65 5.922 -6.438 -1.369 1.00 0.00 C ATOM 879 C MET A 65 7.385 -6.120 -1.658 1.00 0.00 C ATOM 880 O MET A 65 8.066 -6.873 -2.353 1.00 0.00 O ATOM 881 CB MET A 65 5.037 -6.034 -2.555 1.00 0.00 C ATOM 882 CG MET A 65 5.768 -5.012 -3.427 1.00 0.00 C ATOM 883 SD MET A 65 4.645 -4.386 -4.701 1.00 0.00 S ATOM 884 CE MET A 65 4.616 -5.878 -5.724 1.00 0.00 C ATOM 0 H MET A 65 4.907 -4.909 -0.369 1.00 0.00 H new ATOM 0 HA MET A 65 5.843 -7.513 -1.207 1.00 0.00 H new ATOM 0 HB2 MET A 65 4.783 -6.914 -3.146 1.00 0.00 H new ATOM 0 HB3 MET A 65 4.100 -5.612 -2.193 1.00 0.00 H new ATOM 0 HG2 MET A 65 6.132 -4.189 -2.812 1.00 0.00 H new ATOM 0 HG3 MET A 65 6.640 -5.473 -3.891 1.00 0.00 H new ATOM 0 HE1 MET A 65 4.300 -5.620 -6.735 1.00 0.00 H new ATOM 0 HE2 MET A 65 5.613 -6.317 -5.756 1.00 0.00 H new ATOM 0 HE3 MET A 65 3.917 -6.598 -5.298 1.00 0.00 H new ATOM 894 N LEU A 66 7.860 -5.001 -1.132 1.00 0.00 N ATOM 895 CA LEU A 66 9.241 -4.599 -1.358 1.00 0.00 C ATOM 896 C LEU A 66 10.161 -5.210 -0.315 1.00 0.00 C ATOM 897 O LEU A 66 11.024 -6.027 -0.633 1.00 0.00 O ATOM 898 CB LEU A 66 9.333 -3.077 -1.288 1.00 0.00 C ATOM 899 CG LEU A 66 8.987 -2.463 -2.663 1.00 0.00 C ATOM 900 CD1 LEU A 66 7.971 -1.325 -2.482 1.00 0.00 C ATOM 901 CD2 LEU A 66 10.255 -1.907 -3.348 1.00 0.00 C ATOM 0 H LEU A 66 7.317 -4.361 -0.552 1.00 0.00 H new ATOM 0 HA LEU A 66 9.554 -4.952 -2.341 1.00 0.00 H new ATOM 0 HB2 LEU A 66 8.649 -2.698 -0.529 1.00 0.00 H new ATOM 0 HB3 LEU A 66 10.338 -2.778 -0.990 1.00 0.00 H new ATOM 0 HG LEU A 66 8.560 -3.245 -3.291 1.00 0.00 H new ATOM 0 HD11 LEU A 66 7.730 -0.895 -3.454 1.00 0.00 H new ATOM 0 HD12 LEU A 66 7.063 -1.717 -2.023 1.00 0.00 H new ATOM 0 HD13 LEU A 66 8.398 -0.555 -1.840 1.00 0.00 H new ATOM 0 HD21 LEU A 66 9.989 -1.479 -4.315 1.00 0.00 H new ATOM 0 HD22 LEU A 66 10.699 -1.135 -2.720 1.00 0.00 H new ATOM 0 HD23 LEU A 66 10.973 -2.714 -3.494 1.00 0.00 H new ATOM 913 N GLY A 67 9.970 -4.811 0.930 1.00 0.00 N ATOM 914 CA GLY A 67 10.792 -5.327 2.014 1.00 0.00 C ATOM 915 C GLY A 67 10.550 -4.548 3.298 1.00 0.00 C ATOM 916 O GLY A 67 11.456 -4.376 4.112 1.00 0.00 O ATOM 0 H GLY A 67 9.260 -4.137 1.216 1.00 0.00 H new ATOM 0 HA2 GLY A 67 10.567 -6.381 2.176 1.00 0.00 H new ATOM 0 HA3 GLY A 67 11.845 -5.264 1.739 1.00 0.00 H new ATOM 920 N ILE A 68 9.320 -4.074 3.472 1.00 0.00 N ATOM 921 CA ILE A 68 8.977 -3.313 4.664 1.00 0.00 C ATOM 922 C ILE A 68 7.631 -3.779 5.242 1.00 0.00 C ATOM 923 O ILE A 68 6.572 -3.441 4.711 1.00 0.00 O ATOM 924 CB ILE A 68 8.901 -1.831 4.331 1.00 0.00 C ATOM 925 CG1 ILE A 68 10.279 -1.343 3.899 1.00 0.00 C ATOM 926 CG2 ILE A 68 8.476 -1.068 5.571 1.00 0.00 C ATOM 927 CD1 ILE A 68 10.351 -1.395 2.393 1.00 0.00 C ATOM 0 H ILE A 68 8.554 -4.202 2.811 1.00 0.00 H new ATOM 0 HA ILE A 68 9.754 -3.480 5.410 1.00 0.00 H new ATOM 0 HB ILE A 68 8.182 -1.670 3.528 1.00 0.00 H new ATOM 0 HG12 ILE A 68 10.449 -0.326 4.252 1.00 0.00 H new ATOM 0 HG13 ILE A 68 11.057 -1.967 4.338 1.00 0.00 H new ATOM 0 HG21 ILE A 68 8.419 -0.004 5.342 1.00 0.00 H new ATOM 0 HG22 ILE A 68 7.498 -1.422 5.899 1.00 0.00 H new ATOM 0 HG23 ILE A 68 9.205 -1.229 6.365 1.00 0.00 H new ATOM 0 HD11 ILE A 68 11.331 -1.049 2.063 1.00 0.00 H new ATOM 0 HD12 ILE A 68 10.196 -2.420 2.057 1.00 0.00 H new ATOM 0 HD13 ILE A 68 9.578 -0.753 1.969 1.00 0.00 H new ATOM 939 N PRO A 69 7.651 -4.538 6.310 1.00 0.00 N ATOM 940 CA PRO A 69 6.404 -5.050 6.962 1.00 0.00 C ATOM 941 C PRO A 69 5.419 -3.923 7.258 1.00 0.00 C ATOM 942 O PRO A 69 4.233 -4.015 6.933 1.00 0.00 O ATOM 943 CB PRO A 69 6.912 -5.665 8.269 1.00 0.00 C ATOM 944 CG PRO A 69 8.343 -5.999 8.019 1.00 0.00 C ATOM 945 CD PRO A 69 8.856 -4.980 7.011 1.00 0.00 C ATOM 0 HA PRO A 69 5.866 -5.754 6.327 1.00 0.00 H new ATOM 0 HB2 PRO A 69 6.811 -4.965 9.098 1.00 0.00 H new ATOM 0 HB3 PRO A 69 6.341 -6.555 8.532 1.00 0.00 H new ATOM 0 HG2 PRO A 69 8.919 -5.954 8.943 1.00 0.00 H new ATOM 0 HG3 PRO A 69 8.442 -7.013 7.631 1.00 0.00 H new ATOM 0 HD2 PRO A 69 9.358 -4.148 7.505 1.00 0.00 H new ATOM 0 HD3 PRO A 69 9.576 -5.425 6.325 1.00 0.00 H new ATOM 953 N SER A 70 5.927 -2.852 7.855 1.00 0.00 N ATOM 954 CA SER A 70 5.083 -1.694 8.171 1.00 0.00 C ATOM 955 C SER A 70 5.921 -0.453 8.456 1.00 0.00 C ATOM 956 O SER A 70 5.415 0.552 8.960 1.00 0.00 O ATOM 957 CB SER A 70 4.193 -1.985 9.377 1.00 0.00 C ATOM 958 OG SER A 70 4.966 -1.891 10.571 1.00 0.00 O ATOM 0 H SER A 70 6.905 -2.756 8.129 1.00 0.00 H new ATOM 0 HA SER A 70 4.461 -1.504 7.297 1.00 0.00 H new ATOM 0 HB2 SER A 70 3.365 -1.277 9.411 1.00 0.00 H new ATOM 0 HB3 SER A 70 3.758 -2.981 9.290 1.00 0.00 H new ATOM 0 HG SER A 70 4.395 -2.076 11.346 1.00 0.00 H new ATOM 964 N SER A 71 7.196 -0.533 8.130 1.00 0.00 N ATOM 965 CA SER A 71 8.112 0.580 8.348 1.00 0.00 C ATOM 966 C SER A 71 8.260 0.876 9.835 1.00 0.00 C ATOM 967 O SER A 71 9.118 1.662 10.239 1.00 0.00 O ATOM 968 CB SER A 71 7.587 1.828 7.633 1.00 0.00 C ATOM 969 OG SER A 71 8.660 2.734 7.414 1.00 0.00 O ATOM 0 H SER A 71 7.626 -1.358 7.712 1.00 0.00 H new ATOM 0 HA SER A 71 9.088 0.306 7.947 1.00 0.00 H new ATOM 0 HB2 SER A 71 7.131 1.551 6.683 1.00 0.00 H new ATOM 0 HB3 SER A 71 6.811 2.304 8.232 1.00 0.00 H new ATOM 0 HG SER A 71 8.325 3.533 6.955 1.00 0.00 H new ATOM 975 N ARG A 72 7.422 0.243 10.643 1.00 0.00 N ATOM 976 CA ARG A 72 7.468 0.439 12.082 1.00 0.00 C ATOM 977 C ARG A 72 8.414 -0.562 12.728 1.00 0.00 C ATOM 978 O ARG A 72 9.075 -0.257 13.720 1.00 0.00 O ATOM 979 CB ARG A 72 6.064 0.282 12.672 1.00 0.00 C ATOM 980 CG ARG A 72 6.108 0.563 14.173 1.00 0.00 C ATOM 981 CD ARG A 72 4.706 0.406 14.763 1.00 0.00 C ATOM 982 NE ARG A 72 4.714 0.769 16.176 1.00 0.00 N ATOM 983 CZ ARG A 72 4.512 2.023 16.566 1.00 0.00 C ATOM 984 NH1 ARG A 72 4.322 2.959 15.676 1.00 0.00 N ATOM 985 NH2 ARG A 72 4.511 2.319 17.836 1.00 0.00 N ATOM 0 H ARG A 72 6.704 -0.409 10.326 1.00 0.00 H new ATOM 0 HA ARG A 72 7.835 1.445 12.285 1.00 0.00 H new ATOM 0 HB2 ARG A 72 5.373 0.969 12.183 1.00 0.00 H new ATOM 0 HB3 ARG A 72 5.692 -0.727 12.491 1.00 0.00 H new ATOM 0 HG2 ARG A 72 6.799 -0.124 14.662 1.00 0.00 H new ATOM 0 HG3 ARG A 72 6.479 1.572 14.354 1.00 0.00 H new ATOM 0 HD2 ARG A 72 4.002 1.038 14.221 1.00 0.00 H new ATOM 0 HD3 ARG A 72 4.367 -0.623 14.646 1.00 0.00 H new ATOM 0 HE ARG A 72 4.878 0.047 16.877 1.00 0.00 H new ATOM 0 HH11 ARG A 72 4.329 2.727 14.683 1.00 0.00 H new ATOM 0 HH12 ARG A 72 4.167 3.922 15.974 1.00 0.00 H new ATOM 0 HH21 ARG A 72 4.665 1.588 18.530 1.00 0.00 H new ATOM 0 HH22 ARG A 72 4.356 3.282 18.135 1.00 0.00 H new ATOM 999 N GLU A 73 8.459 -1.766 12.167 1.00 0.00 N ATOM 1000 CA GLU A 73 9.319 -2.812 12.716 1.00 0.00 C ATOM 1001 C GLU A 73 10.784 -2.511 12.444 1.00 0.00 C ATOM 1002 O GLU A 73 11.648 -2.741 13.291 1.00 0.00 O ATOM 1003 CB GLU A 73 8.962 -4.169 12.116 1.00 0.00 C ATOM 1004 CG GLU A 73 7.450 -4.263 11.977 1.00 0.00 C ATOM 1005 CD GLU A 73 7.054 -5.649 11.482 1.00 0.00 C ATOM 1006 OE1 GLU A 73 5.879 -5.852 11.229 1.00 0.00 O ATOM 1007 OE2 GLU A 73 7.933 -6.488 11.361 1.00 0.00 O ATOM 0 H GLU A 73 7.920 -2.041 11.346 1.00 0.00 H new ATOM 0 HA GLU A 73 9.158 -2.840 13.794 1.00 0.00 H new ATOM 0 HB2 GLU A 73 9.438 -4.288 11.143 1.00 0.00 H new ATOM 0 HB3 GLU A 73 9.333 -4.972 12.753 1.00 0.00 H new ATOM 0 HG2 GLU A 73 6.976 -4.062 12.938 1.00 0.00 H new ATOM 0 HG3 GLU A 73 7.093 -3.504 11.281 1.00 0.00 H new ATOM 1014 N ARG A 74 11.056 -1.998 11.250 1.00 0.00 N ATOM 1015 CA ARG A 74 12.419 -1.670 10.862 1.00 0.00 C ATOM 1016 C ARG A 74 12.982 -0.589 11.773 1.00 0.00 C ATOM 1017 O ARG A 74 14.155 -0.631 12.140 1.00 0.00 O ATOM 1018 CB ARG A 74 12.450 -1.186 9.409 1.00 0.00 C ATOM 1019 CG ARG A 74 12.182 -2.364 8.470 1.00 0.00 C ATOM 1020 CD ARG A 74 12.113 -1.865 7.025 1.00 0.00 C ATOM 1021 NE ARG A 74 13.395 -1.297 6.627 1.00 0.00 N ATOM 1022 CZ ARG A 74 14.361 -2.063 6.132 1.00 0.00 C ATOM 1023 NH1 ARG A 74 14.166 -3.344 5.983 1.00 0.00 N ATOM 1024 NH2 ARG A 74 15.504 -1.532 5.791 1.00 0.00 N ATOM 0 H ARG A 74 10.353 -1.801 10.538 1.00 0.00 H new ATOM 0 HA ARG A 74 13.031 -2.567 10.955 1.00 0.00 H new ATOM 0 HB2 ARG A 74 11.700 -0.409 9.258 1.00 0.00 H new ATOM 0 HB3 ARG A 74 13.419 -0.741 9.184 1.00 0.00 H new ATOM 0 HG2 ARG A 74 12.971 -3.109 8.571 1.00 0.00 H new ATOM 0 HG3 ARG A 74 11.246 -2.853 8.741 1.00 0.00 H new ATOM 0 HD2 ARG A 74 11.850 -2.688 6.361 1.00 0.00 H new ATOM 0 HD3 ARG A 74 11.329 -1.114 6.929 1.00 0.00 H new ATOM 0 HE ARG A 74 13.553 -0.295 6.730 1.00 0.00 H new ATOM 0 HH11 ARG A 74 13.272 -3.758 6.247 1.00 0.00 H new ATOM 0 HH12 ARG A 74 14.908 -3.932 5.603 1.00 0.00 H new ATOM 0 HH21 ARG A 74 15.655 -0.530 5.905 1.00 0.00 H new ATOM 0 HH22 ARG A 74 16.246 -2.120 5.411 1.00 0.00 H new