USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 488 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 39 TYR OH : rot 110:sc= -0.43 USER MOD Set 1.2: A 83 HIS : no HD1:sc= -16.7! C(o=-17!,f=-20!) USER MOD Set 2.1: A 28 SER OG : rot -127:sc= -1.39! USER MOD Set 2.2: A 30 GLN : amide:sc= 0.133 K(o=-1.3,f=-3.3) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl 152:sc= -0.457 (180deg=-2.74!) USER MOD Single : A 31 THR OG1 : rot -170:sc= -0.0134 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.0223 USER MOD Single : A 33 GLN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 42 GLN : amide:sc= -0.292 X(o=-0.29,f=-0.29) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 CYS SG : rot -22:sc= -7.12! USER MOD Single : A 52 MET CE :methyl -124:sc= -0.556 (180deg=-4.27!) USER MOD Single : A 67 THR OG1 : rot -61:sc= 0.289 USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 GLN : amide:sc= -0.938 K(o=-0.94,f=-5.4!) USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD Single : A 87 SER OG : rot 180:sc= 0 USER MOD Single : A 88 LYS NZ :NH3+ -173:sc= -2.38! (180deg=-2.63!) USER MOD Single : A 89 THR OG1 : rot 19:sc= 1.25 USER MOD Single : A 93 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 14 N LYS A 21 -1.385 10.500 -0.995 1.00 0.00 N ATOM 15 CA LYS A 21 -1.272 9.963 -2.381 1.00 0.00 C ATOM 16 C LYS A 21 -2.124 8.701 -2.536 1.00 0.00 C ATOM 17 O LYS A 21 -2.940 8.383 -1.694 1.00 0.00 O ATOM 18 CB LYS A 21 0.210 9.629 -2.560 1.00 0.00 C ATOM 19 CG LYS A 21 0.581 8.428 -1.686 1.00 0.00 C ATOM 20 CD LYS A 21 1.910 7.837 -2.167 1.00 0.00 C ATOM 21 CE LYS A 21 3.064 8.716 -1.684 1.00 0.00 C ATOM 22 NZ LYS A 21 3.978 7.787 -0.962 1.00 0.00 N ATOM 0 HA LYS A 21 -1.624 10.677 -3.125 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.418 9.407 -3.607 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.821 10.490 -2.289 1.00 0.00 H new ATOM 0 HG2 LYS A 21 0.664 8.735 -0.643 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.204 7.673 -1.735 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.028 6.822 -1.786 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.919 7.772 -3.255 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.570 9.198 -2.520 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.708 9.510 -1.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.796 8.317 -0.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.470 7.348 -0.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.306 7.046 -1.614 1.00 0.00 H new ATOM 36 N MET A 22 -1.936 7.980 -3.606 1.00 0.00 N ATOM 37 CA MET A 22 -2.726 6.734 -3.817 1.00 0.00 C ATOM 38 C MET A 22 -1.876 5.515 -3.447 1.00 0.00 C ATOM 39 O MET A 22 -0.691 5.628 -3.204 1.00 0.00 O ATOM 40 CB MET A 22 -3.062 6.725 -5.310 1.00 0.00 C ATOM 41 CG MET A 22 -4.357 7.503 -5.547 1.00 0.00 C ATOM 42 SD MET A 22 -4.003 9.278 -5.546 1.00 0.00 S ATOM 43 CE MET A 22 -4.885 9.686 -4.019 1.00 0.00 C ATOM 0 H MET A 22 -1.268 8.200 -4.345 1.00 0.00 H new ATOM 0 HA MET A 22 -3.625 6.698 -3.202 1.00 0.00 H new ATOM 0 HB2 MET A 22 -2.247 7.172 -5.879 1.00 0.00 H new ATOM 0 HB3 MET A 22 -3.172 5.699 -5.663 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.801 7.210 -6.499 1.00 0.00 H new ATOM 0 HG3 MET A 22 -5.084 7.266 -4.770 1.00 0.00 H new ATOM 0 HE1 MET A 22 -4.425 10.558 -3.555 1.00 0.00 H new ATOM 0 HE2 MET A 22 -5.928 9.905 -4.249 1.00 0.00 H new ATOM 0 HE3 MET A 22 -4.834 8.841 -3.332 1.00 0.00 H new ATOM 53 N PHE A 23 -2.466 4.353 -3.396 1.00 0.00 N ATOM 54 CA PHE A 23 -1.676 3.140 -3.036 1.00 0.00 C ATOM 55 C PHE A 23 -2.217 1.916 -3.772 1.00 0.00 C ATOM 56 O PHE A 23 -3.367 1.866 -4.147 1.00 0.00 O ATOM 57 CB PHE A 23 -1.870 2.981 -1.529 1.00 0.00 C ATOM 58 CG PHE A 23 -1.424 1.602 -1.100 1.00 0.00 C ATOM 59 CD1 PHE A 23 -0.105 1.192 -1.325 1.00 0.00 C ATOM 60 CD2 PHE A 23 -2.329 0.734 -0.474 1.00 0.00 C ATOM 61 CE1 PHE A 23 0.310 -0.084 -0.927 1.00 0.00 C ATOM 62 CE2 PHE A 23 -1.913 -0.542 -0.075 1.00 0.00 C ATOM 63 CZ PHE A 23 -0.594 -0.951 -0.300 1.00 0.00 C ATOM 0 H PHE A 23 -3.455 4.190 -3.587 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.625 3.236 -3.310 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.297 3.741 -0.997 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.918 3.132 -1.270 1.00 0.00 H new ATOM 0 HD1 PHE A 23 0.593 1.861 -1.806 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.347 1.049 -0.299 1.00 0.00 H new ATOM 0 HE1 PHE A 23 1.327 -0.400 -1.103 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.611 -1.211 0.407 1.00 0.00 H new ATOM 0 HZ PHE A 23 -0.273 -1.935 0.010 1.00 0.00 H new ATOM 73 N ILE A 24 -1.396 0.925 -3.972 1.00 0.00 N ATOM 74 CA ILE A 24 -1.855 -0.307 -4.676 1.00 0.00 C ATOM 75 C ILE A 24 -1.659 -1.519 -3.756 1.00 0.00 C ATOM 76 O ILE A 24 -0.798 -1.516 -2.898 1.00 0.00 O ATOM 77 CB ILE A 24 -0.968 -0.399 -5.918 1.00 0.00 C ATOM 78 CG1 ILE A 24 -0.922 0.968 -6.612 1.00 0.00 C ATOM 79 CG2 ILE A 24 -1.540 -1.441 -6.882 1.00 0.00 C ATOM 80 CD1 ILE A 24 -2.336 1.384 -7.027 1.00 0.00 C ATOM 0 H ILE A 24 -0.420 0.914 -3.677 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.911 -0.282 -4.946 1.00 0.00 H new ATOM 0 HB ILE A 24 0.039 -0.694 -5.624 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.496 1.713 -5.941 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -0.275 0.920 -7.488 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -0.906 -1.505 -7.767 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.574 -2.413 -6.389 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.547 -1.149 -7.178 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.300 2.356 -7.520 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.746 0.644 -7.714 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.970 1.449 -6.143 1.00 0.00 H new ATOM 92 N GLY A 25 -2.457 -2.546 -3.903 1.00 0.00 N ATOM 93 CA GLY A 25 -2.306 -3.725 -2.999 1.00 0.00 C ATOM 94 C GLY A 25 -2.330 -5.035 -3.785 1.00 0.00 C ATOM 95 O GLY A 25 -3.118 -5.219 -4.686 1.00 0.00 O ATOM 0 H GLY A 25 -3.197 -2.619 -4.601 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.368 -3.646 -2.449 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.109 -3.726 -2.262 1.00 0.00 H new ATOM 99 N GLY A 26 -1.479 -5.959 -3.424 1.00 0.00 N ATOM 100 CA GLY A 26 -1.450 -7.274 -4.124 1.00 0.00 C ATOM 101 C GLY A 26 -0.261 -7.324 -5.077 1.00 0.00 C ATOM 102 O GLY A 26 -0.293 -7.981 -6.097 1.00 0.00 O ATOM 0 H GLY A 26 -0.800 -5.857 -2.670 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.379 -8.082 -3.396 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.378 -7.423 -4.677 1.00 0.00 H new ATOM 106 N LEU A 27 0.786 -6.628 -4.751 1.00 0.00 N ATOM 107 CA LEU A 27 1.979 -6.625 -5.633 1.00 0.00 C ATOM 108 C LEU A 27 2.434 -8.052 -5.922 1.00 0.00 C ATOM 109 O LEU A 27 2.894 -8.758 -5.046 1.00 0.00 O ATOM 110 CB LEU A 27 3.055 -5.870 -4.859 1.00 0.00 C ATOM 111 CG LEU A 27 3.568 -4.717 -5.716 1.00 0.00 C ATOM 112 CD1 LEU A 27 2.504 -3.622 -5.772 1.00 0.00 C ATOM 113 CD2 LEU A 27 4.852 -4.155 -5.101 1.00 0.00 C ATOM 0 H LEU A 27 0.867 -6.059 -3.908 1.00 0.00 H new ATOM 0 HA LEU A 27 1.769 -6.158 -6.595 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.648 -5.490 -3.922 1.00 0.00 H new ATOM 0 HB3 LEU A 27 3.874 -6.541 -4.602 1.00 0.00 H new ATOM 0 HG LEU A 27 3.779 -5.074 -6.724 1.00 0.00 H new ATOM 0 HD11 LEU A 27 2.865 -2.795 -6.383 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.590 -4.025 -6.209 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.297 -3.264 -4.763 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.218 -3.331 -5.713 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.645 -3.794 -4.093 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.608 -4.939 -5.057 1.00 0.00 H new ATOM 125 N SER A 28 2.315 -8.479 -7.143 1.00 0.00 N ATOM 126 CA SER A 28 2.749 -9.862 -7.490 1.00 0.00 C ATOM 127 C SER A 28 4.218 -10.062 -7.110 1.00 0.00 C ATOM 128 O SER A 28 4.895 -9.137 -6.706 1.00 0.00 O ATOM 129 CB SER A 28 2.564 -9.968 -9.003 1.00 0.00 C ATOM 130 OG SER A 28 2.153 -11.290 -9.341 1.00 0.00 O ATOM 0 H SER A 28 1.937 -7.934 -7.918 1.00 0.00 H new ATOM 0 HA SER A 28 2.177 -10.622 -6.958 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.819 -9.247 -9.340 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.497 -9.725 -9.512 1.00 0.00 H new ATOM 0 HG SER A 28 2.748 -11.651 -10.030 1.00 0.00 H new ATOM 136 N TRP A 29 4.714 -11.263 -7.232 1.00 0.00 N ATOM 137 CA TRP A 29 6.140 -11.520 -6.875 1.00 0.00 C ATOM 138 C TRP A 29 7.065 -11.086 -8.016 1.00 0.00 C ATOM 139 O TRP A 29 8.241 -11.392 -8.023 1.00 0.00 O ATOM 140 CB TRP A 29 6.227 -13.032 -6.657 1.00 0.00 C ATOM 141 CG TRP A 29 5.984 -13.740 -7.952 1.00 0.00 C ATOM 142 CD1 TRP A 29 4.769 -14.107 -8.422 1.00 0.00 C ATOM 143 CD2 TRP A 29 6.956 -14.170 -8.947 1.00 0.00 C ATOM 144 NE1 TRP A 29 4.934 -14.735 -9.644 1.00 0.00 N ATOM 145 CE2 TRP A 29 6.264 -14.798 -10.011 1.00 0.00 C ATOM 146 CE3 TRP A 29 8.357 -14.076 -9.031 1.00 0.00 C ATOM 147 CZ2 TRP A 29 6.939 -15.317 -11.116 1.00 0.00 C ATOM 148 CZ3 TRP A 29 9.040 -14.597 -10.143 1.00 0.00 C ATOM 149 CH2 TRP A 29 8.332 -15.216 -11.184 1.00 0.00 C ATOM 0 H TRP A 29 4.195 -12.077 -7.563 1.00 0.00 H new ATOM 0 HA TRP A 29 6.449 -10.961 -5.992 1.00 0.00 H new ATOM 0 HB2 TRP A 29 7.209 -13.297 -6.264 1.00 0.00 H new ATOM 0 HB3 TRP A 29 5.492 -13.346 -5.916 1.00 0.00 H new ATOM 0 HD1 TRP A 29 3.825 -13.938 -7.925 1.00 0.00 H new ATOM 0 HE1 TRP A 29 4.167 -15.106 -10.205 1.00 0.00 H new ATOM 0 HE3 TRP A 29 8.911 -13.600 -8.236 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 6.389 -15.794 -11.914 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 10.116 -14.520 -10.197 1.00 0.00 H new ATOM 0 HH2 TRP A 29 8.862 -15.614 -12.037 1.00 0.00 H new ATOM 160 N GLN A 30 6.547 -10.374 -8.981 1.00 0.00 N ATOM 161 CA GLN A 30 7.396 -9.926 -10.111 1.00 0.00 C ATOM 162 C GLN A 30 7.156 -8.443 -10.407 1.00 0.00 C ATOM 163 O GLN A 30 7.757 -7.871 -11.294 1.00 0.00 O ATOM 164 CB GLN A 30 6.975 -10.791 -11.297 1.00 0.00 C ATOM 165 CG GLN A 30 5.598 -10.344 -11.791 1.00 0.00 C ATOM 166 CD GLN A 30 4.828 -11.554 -12.321 1.00 0.00 C ATOM 167 OE1 GLN A 30 4.198 -12.267 -11.565 1.00 0.00 O ATOM 168 NE2 GLN A 30 4.852 -11.820 -13.599 1.00 0.00 N ATOM 0 H GLN A 30 5.570 -10.085 -9.031 1.00 0.00 H new ATOM 0 HA GLN A 30 8.458 -10.032 -9.891 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.707 -10.706 -12.101 1.00 0.00 H new ATOM 0 HB3 GLN A 30 6.945 -11.840 -11.003 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.043 -9.874 -10.979 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.707 -9.596 -12.577 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.380 -11.222 -14.235 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.342 -12.626 -13.962 1.00 0.00 H new ATOM 177 N THR A 31 6.283 -7.821 -9.671 1.00 0.00 N ATOM 178 CA THR A 31 5.997 -6.388 -9.896 1.00 0.00 C ATOM 179 C THR A 31 7.242 -5.546 -9.595 1.00 0.00 C ATOM 180 O THR A 31 8.126 -5.966 -8.876 1.00 0.00 O ATOM 181 CB THR A 31 4.873 -6.074 -8.911 1.00 0.00 C ATOM 182 OG1 THR A 31 3.675 -6.703 -9.345 1.00 0.00 O ATOM 183 CG2 THR A 31 4.662 -4.570 -8.845 1.00 0.00 C ATOM 0 H THR A 31 5.751 -8.253 -8.915 1.00 0.00 H new ATOM 0 HA THR A 31 5.717 -6.166 -10.926 1.00 0.00 H new ATOM 0 HB THR A 31 5.141 -6.446 -7.922 1.00 0.00 H new ATOM 0 HG1 THR A 31 2.922 -6.378 -8.809 1.00 0.00 H new ATOM 0 HG21 THR A 31 3.860 -4.346 -8.142 1.00 0.00 H new ATOM 0 HG22 THR A 31 5.581 -4.088 -8.512 1.00 0.00 H new ATOM 0 HG23 THR A 31 4.393 -4.197 -9.833 1.00 0.00 H new ATOM 191 N THR A 32 7.320 -4.361 -10.139 1.00 0.00 N ATOM 192 CA THR A 32 8.513 -3.504 -9.878 1.00 0.00 C ATOM 193 C THR A 32 8.073 -2.070 -9.573 1.00 0.00 C ATOM 194 O THR A 32 6.899 -1.789 -9.443 1.00 0.00 O ATOM 195 CB THR A 32 9.331 -3.553 -11.169 1.00 0.00 C ATOM 196 OG1 THR A 32 10.610 -2.981 -10.936 1.00 0.00 O ATOM 197 CG2 THR A 32 8.611 -2.767 -12.266 1.00 0.00 C ATOM 0 H THR A 32 6.613 -3.951 -10.750 1.00 0.00 H new ATOM 0 HA THR A 32 9.090 -3.849 -9.020 1.00 0.00 H new ATOM 0 HB THR A 32 9.446 -4.589 -11.487 1.00 0.00 H new ATOM 0 HG1 THR A 32 11.138 -3.012 -11.761 1.00 0.00 H new ATOM 0 HG21 THR A 32 9.197 -2.804 -13.184 1.00 0.00 H new ATOM 0 HG22 THR A 32 7.629 -3.206 -12.444 1.00 0.00 H new ATOM 0 HG23 THR A 32 8.493 -1.730 -11.953 1.00 0.00 H new ATOM 205 N GLN A 33 9.003 -1.161 -9.456 1.00 0.00 N ATOM 206 CA GLN A 33 8.624 0.240 -9.160 1.00 0.00 C ATOM 207 C GLN A 33 8.404 1.010 -10.455 1.00 0.00 C ATOM 208 O GLN A 33 7.283 1.278 -10.834 1.00 0.00 O ATOM 209 CB GLN A 33 9.788 0.840 -8.360 1.00 0.00 C ATOM 210 CG GLN A 33 10.320 -0.187 -7.360 1.00 0.00 C ATOM 211 CD GLN A 33 11.465 0.430 -6.554 1.00 0.00 C ATOM 212 OE1 GLN A 33 11.579 1.637 -6.466 1.00 0.00 O ATOM 213 NE2 GLN A 33 12.322 -0.352 -5.956 1.00 0.00 N ATOM 0 H GLN A 33 10.004 -1.332 -9.553 1.00 0.00 H new ATOM 0 HA GLN A 33 7.694 0.293 -8.594 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.585 1.147 -9.037 1.00 0.00 H new ATOM 0 HB3 GLN A 33 9.455 1.734 -7.833 1.00 0.00 H new ATOM 0 HG2 GLN A 33 9.521 -0.506 -6.691 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.669 -1.075 -7.886 1.00 0.00 H new ATOM 0 HE21 GLN A 33 12.226 -1.365 -6.030 1.00 0.00 H new ATOM 0 HE22 GLN A 33 13.088 0.050 -5.415 1.00 0.00 H new ATOM 222 N GLU A 34 9.448 1.365 -11.147 1.00 0.00 N ATOM 223 CA GLU A 34 9.244 2.112 -12.415 1.00 0.00 C ATOM 224 C GLU A 34 8.194 1.389 -13.244 1.00 0.00 C ATOM 225 O GLU A 34 7.250 1.982 -13.719 1.00 0.00 O ATOM 226 CB GLU A 34 10.597 2.125 -13.123 1.00 0.00 C ATOM 227 CG GLU A 34 10.978 3.574 -13.429 1.00 0.00 C ATOM 228 CD GLU A 34 11.470 3.684 -14.874 1.00 0.00 C ATOM 229 OE1 GLU A 34 10.791 3.175 -15.749 1.00 0.00 O ATOM 230 OE2 GLU A 34 12.516 4.278 -15.079 1.00 0.00 O ATOM 0 H GLU A 34 10.418 1.174 -10.895 1.00 0.00 H new ATOM 0 HA GLU A 34 8.894 3.131 -12.252 1.00 0.00 H new ATOM 0 HB2 GLU A 34 11.356 1.660 -12.495 1.00 0.00 H new ATOM 0 HB3 GLU A 34 10.547 1.545 -14.045 1.00 0.00 H new ATOM 0 HG2 GLU A 34 10.118 4.226 -13.277 1.00 0.00 H new ATOM 0 HG3 GLU A 34 11.757 3.908 -12.743 1.00 0.00 H new ATOM 237 N GLY A 35 8.329 0.103 -13.392 1.00 0.00 N ATOM 238 CA GLY A 35 7.307 -0.651 -14.162 1.00 0.00 C ATOM 239 C GLY A 35 5.940 -0.239 -13.632 1.00 0.00 C ATOM 240 O GLY A 35 4.971 -0.154 -14.364 1.00 0.00 O ATOM 0 H GLY A 35 9.096 -0.454 -13.016 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.388 -0.430 -15.226 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.455 -1.725 -14.047 1.00 0.00 H new ATOM 244 N LEU A 36 5.862 0.056 -12.361 1.00 0.00 N ATOM 245 CA LEU A 36 4.575 0.498 -11.790 1.00 0.00 C ATOM 246 C LEU A 36 4.383 1.972 -12.157 1.00 0.00 C ATOM 247 O LEU A 36 3.304 2.401 -12.515 1.00 0.00 O ATOM 248 CB LEU A 36 4.736 0.267 -10.282 1.00 0.00 C ATOM 249 CG LEU A 36 4.413 1.532 -9.492 1.00 0.00 C ATOM 250 CD1 LEU A 36 2.956 1.928 -9.741 1.00 0.00 C ATOM 251 CD2 LEU A 36 4.632 1.249 -8.009 1.00 0.00 C ATOM 0 H LEU A 36 6.638 0.007 -11.701 1.00 0.00 H new ATOM 0 HA LEU A 36 3.696 -0.031 -12.158 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.078 -0.542 -9.963 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.757 -0.049 -10.067 1.00 0.00 H new ATOM 0 HG LEU A 36 5.060 2.351 -9.808 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.723 2.832 -9.178 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.806 2.115 -10.804 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.299 1.120 -9.419 1.00 0.00 H new ATOM 0 HD21 LEU A 36 4.405 2.144 -7.430 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.977 0.437 -7.693 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.671 0.963 -7.843 1.00 0.00 H new ATOM 263 N ARG A 37 5.438 2.740 -12.105 1.00 0.00 N ATOM 264 CA ARG A 37 5.330 4.166 -12.487 1.00 0.00 C ATOM 265 C ARG A 37 4.816 4.231 -13.911 1.00 0.00 C ATOM 266 O ARG A 37 4.199 5.186 -14.339 1.00 0.00 O ATOM 267 CB ARG A 37 6.754 4.710 -12.401 1.00 0.00 C ATOM 268 CG ARG A 37 7.325 4.402 -11.021 1.00 0.00 C ATOM 269 CD ARG A 37 8.601 5.216 -10.803 1.00 0.00 C ATOM 270 NE ARG A 37 8.428 5.858 -9.471 1.00 0.00 N ATOM 271 CZ ARG A 37 9.473 6.275 -8.811 1.00 0.00 C ATOM 272 NH1 ARG A 37 10.273 7.158 -9.346 1.00 0.00 N ATOM 273 NH2 ARG A 37 9.720 5.810 -7.618 1.00 0.00 N ATOM 0 H ARG A 37 6.367 2.436 -11.814 1.00 0.00 H new ATOM 0 HA ARG A 37 4.654 4.739 -11.852 1.00 0.00 H new ATOM 0 HB2 ARG A 37 7.376 4.259 -13.174 1.00 0.00 H new ATOM 0 HB3 ARG A 37 6.757 5.786 -12.577 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.592 4.642 -10.251 1.00 0.00 H new ATOM 0 HG3 ARG A 37 7.541 3.337 -10.935 1.00 0.00 H new ATOM 0 HD2 ARG A 37 9.484 4.577 -10.821 1.00 0.00 H new ATOM 0 HD3 ARG A 37 8.731 5.962 -11.587 1.00 0.00 H new ATOM 0 HE ARG A 37 7.495 5.972 -9.075 1.00 0.00 H new ATOM 0 HH11 ARG A 37 10.080 7.521 -10.279 1.00 0.00 H new ATOM 0 HH12 ARG A 37 11.090 7.484 -8.830 1.00 0.00 H new ATOM 0 HH21 ARG A 37 9.096 5.120 -7.200 1.00 0.00 H new ATOM 0 HH22 ARG A 37 10.537 6.137 -7.103 1.00 0.00 H new ATOM 287 N GLU A 38 5.070 3.190 -14.635 1.00 0.00 N ATOM 288 CA GLU A 38 4.616 3.107 -16.039 1.00 0.00 C ATOM 289 C GLU A 38 3.223 2.497 -16.064 1.00 0.00 C ATOM 290 O GLU A 38 2.474 2.651 -17.008 1.00 0.00 O ATOM 291 CB GLU A 38 5.611 2.183 -16.749 1.00 0.00 C ATOM 292 CG GLU A 38 7.025 2.446 -16.236 1.00 0.00 C ATOM 293 CD GLU A 38 7.932 2.818 -17.410 1.00 0.00 C ATOM 294 OE1 GLU A 38 7.426 3.380 -18.368 1.00 0.00 O ATOM 295 OE2 GLU A 38 9.116 2.534 -17.332 1.00 0.00 O ATOM 0 H GLU A 38 5.585 2.374 -14.305 1.00 0.00 H new ATOM 0 HA GLU A 38 4.574 4.083 -16.523 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.340 1.141 -16.576 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.569 2.348 -17.826 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.013 3.252 -15.502 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.411 1.560 -15.731 1.00 0.00 H new ATOM 302 N TYR A 39 2.878 1.798 -15.019 1.00 0.00 N ATOM 303 CA TYR A 39 1.534 1.167 -14.967 1.00 0.00 C ATOM 304 C TYR A 39 0.469 2.232 -14.727 1.00 0.00 C ATOM 305 O TYR A 39 -0.658 2.115 -15.167 1.00 0.00 O ATOM 306 CB TYR A 39 1.577 0.184 -13.797 1.00 0.00 C ATOM 307 CG TYR A 39 0.310 -0.641 -13.803 1.00 0.00 C ATOM 308 CD1 TYR A 39 -0.898 -0.075 -13.374 1.00 0.00 C ATOM 309 CD2 TYR A 39 0.342 -1.969 -14.243 1.00 0.00 C ATOM 310 CE1 TYR A 39 -2.073 -0.839 -13.383 1.00 0.00 C ATOM 311 CE2 TYR A 39 -0.831 -2.733 -14.252 1.00 0.00 C ATOM 312 CZ TYR A 39 -2.039 -2.168 -13.822 1.00 0.00 C ATOM 313 OH TYR A 39 -3.194 -2.922 -13.829 1.00 0.00 O ATOM 0 H TYR A 39 3.468 1.638 -14.202 1.00 0.00 H new ATOM 0 HA TYR A 39 1.287 0.662 -15.901 1.00 0.00 H new ATOM 0 HB2 TYR A 39 2.449 -0.464 -13.881 1.00 0.00 H new ATOM 0 HB3 TYR A 39 1.671 0.724 -12.855 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -0.924 0.951 -13.036 1.00 0.00 H new ATOM 0 HD2 TYR A 39 1.272 -2.405 -14.576 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -3.004 -0.403 -13.052 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -0.805 -3.758 -14.590 1.00 0.00 H new ATOM 0 HH TYR A 39 -3.474 -3.084 -14.754 1.00 0.00 H new ATOM 323 N PHE A 40 0.827 3.280 -14.041 1.00 0.00 N ATOM 324 CA PHE A 40 -0.148 4.370 -13.775 1.00 0.00 C ATOM 325 C PHE A 40 0.263 5.609 -14.563 1.00 0.00 C ATOM 326 O PHE A 40 -0.548 6.454 -14.885 1.00 0.00 O ATOM 327 CB PHE A 40 -0.055 4.637 -12.273 1.00 0.00 C ATOM 328 CG PHE A 40 -0.825 3.579 -11.521 1.00 0.00 C ATOM 329 CD1 PHE A 40 -2.217 3.664 -11.430 1.00 0.00 C ATOM 330 CD2 PHE A 40 -0.147 2.512 -10.918 1.00 0.00 C ATOM 331 CE1 PHE A 40 -2.935 2.687 -10.737 1.00 0.00 C ATOM 332 CE2 PHE A 40 -0.865 1.533 -10.223 1.00 0.00 C ATOM 333 CZ PHE A 40 -2.261 1.619 -10.132 1.00 0.00 C ATOM 0 H PHE A 40 1.758 3.428 -13.652 1.00 0.00 H new ATOM 0 HA PHE A 40 -1.164 4.108 -14.071 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.988 4.635 -11.957 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -0.456 5.624 -12.044 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -2.738 4.487 -11.896 1.00 0.00 H new ATOM 0 HD2 PHE A 40 0.929 2.445 -10.989 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -4.011 2.755 -10.668 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -0.343 0.711 -9.756 1.00 0.00 H new ATOM 0 HZ PHE A 40 -2.816 0.863 -9.596 1.00 0.00 H new ATOM 343 N GLY A 41 1.522 5.715 -14.884 1.00 0.00 N ATOM 344 CA GLY A 41 1.991 6.892 -15.664 1.00 0.00 C ATOM 345 C GLY A 41 1.500 6.756 -17.106 1.00 0.00 C ATOM 346 O GLY A 41 1.611 7.668 -17.901 1.00 0.00 O ATOM 0 H GLY A 41 2.245 5.038 -14.640 1.00 0.00 H new ATOM 0 HA2 GLY A 41 1.612 7.813 -15.222 1.00 0.00 H new ATOM 0 HA3 GLY A 41 3.079 6.951 -15.640 1.00 0.00 H new ATOM 350 N GLN A 42 0.961 5.617 -17.448 1.00 0.00 N ATOM 351 CA GLN A 42 0.465 5.412 -18.831 1.00 0.00 C ATOM 352 C GLN A 42 -0.839 6.184 -19.052 1.00 0.00 C ATOM 353 O GLN A 42 -0.972 6.938 -19.994 1.00 0.00 O ATOM 354 CB GLN A 42 0.226 3.907 -18.947 1.00 0.00 C ATOM 355 CG GLN A 42 -0.324 3.582 -20.336 1.00 0.00 C ATOM 356 CD GLN A 42 0.576 4.212 -21.400 1.00 0.00 C ATOM 357 OE1 GLN A 42 1.738 3.873 -21.507 1.00 0.00 O ATOM 358 NE2 GLN A 42 0.086 5.121 -22.197 1.00 0.00 N ATOM 0 H GLN A 42 0.844 4.819 -16.824 1.00 0.00 H new ATOM 0 HA GLN A 42 1.172 5.772 -19.579 1.00 0.00 H new ATOM 0 HB2 GLN A 42 1.157 3.366 -18.778 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -0.477 3.580 -18.181 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -0.371 2.502 -20.477 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -1.341 3.961 -20.434 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -0.889 5.406 -22.107 1.00 0.00 H new ATOM 0 HE22 GLN A 42 0.678 5.547 -22.910 1.00 0.00 H new ATOM 367 N PHE A 43 -1.802 6.000 -18.189 1.00 0.00 N ATOM 368 CA PHE A 43 -3.096 6.723 -18.355 1.00 0.00 C ATOM 369 C PHE A 43 -3.203 7.868 -17.346 1.00 0.00 C ATOM 370 O PHE A 43 -4.241 8.482 -17.201 1.00 0.00 O ATOM 371 CB PHE A 43 -4.181 5.677 -18.093 1.00 0.00 C ATOM 372 CG PHE A 43 -3.907 4.961 -16.792 1.00 0.00 C ATOM 373 CD1 PHE A 43 -3.954 5.659 -15.577 1.00 0.00 C ATOM 374 CD2 PHE A 43 -3.616 3.591 -16.798 1.00 0.00 C ATOM 375 CE1 PHE A 43 -3.709 4.988 -14.374 1.00 0.00 C ATOM 376 CE2 PHE A 43 -3.372 2.920 -15.594 1.00 0.00 C ATOM 377 CZ PHE A 43 -3.417 3.619 -14.382 1.00 0.00 C ATOM 0 H PHE A 43 -1.749 5.382 -17.379 1.00 0.00 H new ATOM 0 HA PHE A 43 -3.189 7.165 -19.347 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -5.159 6.157 -18.054 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -4.211 4.959 -18.913 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -4.179 6.715 -15.570 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -3.580 3.052 -17.733 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -3.745 5.527 -13.439 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -3.149 1.863 -15.600 1.00 0.00 H new ATOM 0 HZ PHE A 43 -3.226 3.102 -13.453 1.00 0.00 H new ATOM 387 N GLY A 44 -2.141 8.163 -16.647 1.00 0.00 N ATOM 388 CA GLY A 44 -2.195 9.271 -15.651 1.00 0.00 C ATOM 389 C GLY A 44 -0.791 9.835 -15.433 1.00 0.00 C ATOM 390 O GLY A 44 0.180 9.333 -15.963 1.00 0.00 O ATOM 0 H GLY A 44 -1.242 7.687 -16.722 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -2.863 10.057 -16.003 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -2.601 8.906 -14.708 1.00 0.00 H new ATOM 394 N GLU A 45 -0.675 10.877 -14.655 1.00 0.00 N ATOM 395 CA GLU A 45 0.658 11.471 -14.398 1.00 0.00 C ATOM 396 C GLU A 45 1.210 10.961 -13.065 1.00 0.00 C ATOM 397 O GLU A 45 0.716 11.302 -12.010 1.00 0.00 O ATOM 398 CB GLU A 45 0.421 12.981 -14.344 1.00 0.00 C ATOM 399 CG GLU A 45 -0.205 13.449 -15.660 1.00 0.00 C ATOM 400 CD GLU A 45 0.703 13.058 -16.826 1.00 0.00 C ATOM 401 OE1 GLU A 45 1.842 13.495 -16.837 1.00 0.00 O ATOM 402 OE2 GLU A 45 0.243 12.330 -17.691 1.00 0.00 O ATOM 0 H GLU A 45 -1.453 11.341 -14.186 1.00 0.00 H new ATOM 0 HA GLU A 45 1.385 11.206 -15.166 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -0.236 13.227 -13.509 1.00 0.00 H new ATOM 0 HB3 GLU A 45 1.363 13.501 -14.172 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -1.190 13.000 -15.786 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -0.347 14.530 -15.643 1.00 0.00 H new ATOM 409 N VAL A 46 2.227 10.145 -13.104 1.00 0.00 N ATOM 410 CA VAL A 46 2.802 9.611 -11.835 1.00 0.00 C ATOM 411 C VAL A 46 3.903 10.542 -11.315 1.00 0.00 C ATOM 412 O VAL A 46 4.869 10.820 -11.999 1.00 0.00 O ATOM 413 CB VAL A 46 3.386 8.247 -12.212 1.00 0.00 C ATOM 414 CG1 VAL A 46 4.353 7.781 -11.120 1.00 0.00 C ATOM 415 CG2 VAL A 46 2.254 7.227 -12.353 1.00 0.00 C ATOM 0 H VAL A 46 2.685 9.825 -13.957 1.00 0.00 H new ATOM 0 HA VAL A 46 2.056 9.533 -11.044 1.00 0.00 H new ATOM 0 HB VAL A 46 3.920 8.334 -13.158 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.767 6.810 -11.391 1.00 0.00 H new ATOM 0 HG12 VAL A 46 5.162 8.505 -11.017 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.819 7.696 -10.173 1.00 0.00 H new ATOM 0 HG21 VAL A 46 2.670 6.256 -12.621 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.720 7.144 -11.407 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.565 7.554 -13.131 1.00 0.00 H new ATOM 425 N LYS A 47 3.766 11.016 -10.108 1.00 0.00 N ATOM 426 CA LYS A 47 4.807 11.921 -9.538 1.00 0.00 C ATOM 427 C LYS A 47 5.808 11.105 -8.716 1.00 0.00 C ATOM 428 O LYS A 47 6.953 11.481 -8.556 1.00 0.00 O ATOM 429 CB LYS A 47 4.039 12.896 -8.643 1.00 0.00 C ATOM 430 CG LYS A 47 4.016 14.280 -9.295 1.00 0.00 C ATOM 431 CD LYS A 47 3.919 15.354 -8.210 1.00 0.00 C ATOM 432 CE LYS A 47 5.317 15.879 -7.881 1.00 0.00 C ATOM 433 NZ LYS A 47 5.429 17.166 -8.623 1.00 0.00 N ATOM 0 H LYS A 47 2.979 10.817 -9.491 1.00 0.00 H new ATOM 0 HA LYS A 47 5.375 12.444 -10.308 1.00 0.00 H new ATOM 0 HB2 LYS A 47 3.021 12.539 -8.488 1.00 0.00 H new ATOM 0 HB3 LYS A 47 4.510 12.953 -7.662 1.00 0.00 H new ATOM 0 HG2 LYS A 47 4.918 14.429 -9.889 1.00 0.00 H new ATOM 0 HG3 LYS A 47 3.169 14.359 -9.976 1.00 0.00 H new ATOM 0 HD2 LYS A 47 3.283 16.172 -8.549 1.00 0.00 H new ATOM 0 HD3 LYS A 47 3.455 14.940 -7.315 1.00 0.00 H new ATOM 0 HE2 LYS A 47 5.440 16.030 -6.808 1.00 0.00 H new ATOM 0 HE3 LYS A 47 6.087 15.174 -8.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 6.363 17.588 -8.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 5.315 16.991 -9.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 4.687 17.819 -8.299 1.00 0.00 H new ATOM 447 N GLU A 48 5.381 9.985 -8.200 1.00 0.00 N ATOM 448 CA GLU A 48 6.300 9.131 -7.392 1.00 0.00 C ATOM 449 C GLU A 48 5.562 7.885 -6.904 1.00 0.00 C ATOM 450 O GLU A 48 4.362 7.894 -6.719 1.00 0.00 O ATOM 451 CB GLU A 48 6.724 9.995 -6.208 1.00 0.00 C ATOM 452 CG GLU A 48 7.426 9.122 -5.165 1.00 0.00 C ATOM 453 CD GLU A 48 6.469 8.840 -4.004 1.00 0.00 C ATOM 454 OE1 GLU A 48 5.518 8.103 -4.211 1.00 0.00 O ATOM 455 OE2 GLU A 48 6.703 9.366 -2.928 1.00 0.00 O ATOM 0 H GLU A 48 4.433 9.623 -8.303 1.00 0.00 H new ATOM 0 HA GLU A 48 7.159 8.793 -7.972 1.00 0.00 H new ATOM 0 HB2 GLU A 48 7.392 10.788 -6.544 1.00 0.00 H new ATOM 0 HB3 GLU A 48 5.853 10.478 -5.766 1.00 0.00 H new ATOM 0 HG2 GLU A 48 7.750 8.185 -5.619 1.00 0.00 H new ATOM 0 HG3 GLU A 48 8.321 9.625 -4.798 1.00 0.00 H new ATOM 462 N CYS A 49 6.272 6.812 -6.695 1.00 0.00 N ATOM 463 CA CYS A 49 5.615 5.557 -6.219 1.00 0.00 C ATOM 464 C CYS A 49 6.554 4.799 -5.276 1.00 0.00 C ATOM 465 O CYS A 49 7.691 5.180 -5.081 1.00 0.00 O ATOM 466 CB CYS A 49 5.345 4.730 -7.481 1.00 0.00 C ATOM 467 SG CYS A 49 4.658 5.787 -8.782 1.00 0.00 S ATOM 0 H CYS A 49 7.281 6.747 -6.833 1.00 0.00 H new ATOM 0 HA CYS A 49 4.697 5.761 -5.668 1.00 0.00 H new ATOM 0 HB2 CYS A 49 6.270 4.268 -7.827 1.00 0.00 H new ATOM 0 HB3 CYS A 49 4.650 3.921 -7.254 1.00 0.00 H new ATOM 0 HG CYS A 49 4.117 6.840 -8.245 1.00 0.00 H new ATOM 473 N LEU A 50 6.088 3.730 -4.688 1.00 0.00 N ATOM 474 CA LEU A 50 6.961 2.960 -3.757 1.00 0.00 C ATOM 475 C LEU A 50 6.604 1.467 -3.801 1.00 0.00 C ATOM 476 O LEU A 50 5.464 1.100 -3.950 1.00 0.00 O ATOM 477 CB LEU A 50 6.694 3.587 -2.374 1.00 0.00 C ATOM 478 CG LEU A 50 5.969 2.608 -1.438 1.00 0.00 C ATOM 479 CD1 LEU A 50 6.950 1.539 -0.959 1.00 0.00 C ATOM 480 CD2 LEU A 50 5.421 3.377 -0.236 1.00 0.00 C ATOM 0 H LEU A 50 5.146 3.359 -4.811 1.00 0.00 H new ATOM 0 HA LEU A 50 8.018 3.012 -4.017 1.00 0.00 H new ATOM 0 HB2 LEU A 50 7.639 3.890 -1.923 1.00 0.00 H new ATOM 0 HB3 LEU A 50 6.094 4.489 -2.493 1.00 0.00 H new ATOM 0 HG LEU A 50 5.148 2.129 -1.971 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.436 0.844 -0.295 1.00 0.00 H new ATOM 0 HD12 LEU A 50 7.344 0.996 -1.818 1.00 0.00 H new ATOM 0 HD13 LEU A 50 7.771 2.013 -0.422 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.905 2.688 0.432 1.00 0.00 H new ATOM 0 HD22 LEU A 50 6.244 3.852 0.298 1.00 0.00 H new ATOM 0 HD23 LEU A 50 4.723 4.140 -0.580 1.00 0.00 H new ATOM 492 N VAL A 51 7.568 0.602 -3.678 1.00 0.00 N ATOM 493 CA VAL A 51 7.251 -0.854 -3.717 1.00 0.00 C ATOM 494 C VAL A 51 7.932 -1.593 -2.568 1.00 0.00 C ATOM 495 O VAL A 51 9.096 -1.391 -2.285 1.00 0.00 O ATOM 496 CB VAL A 51 7.786 -1.342 -5.056 1.00 0.00 C ATOM 497 CG1 VAL A 51 7.571 -2.852 -5.176 1.00 0.00 C ATOM 498 CG2 VAL A 51 7.034 -0.629 -6.176 1.00 0.00 C ATOM 0 H VAL A 51 8.553 0.834 -3.553 1.00 0.00 H new ATOM 0 HA VAL A 51 6.182 -1.036 -3.610 1.00 0.00 H new ATOM 0 HB VAL A 51 8.852 -1.126 -5.129 1.00 0.00 H new ATOM 0 HG11 VAL A 51 7.955 -3.199 -6.135 1.00 0.00 H new ATOM 0 HG12 VAL A 51 8.099 -3.360 -4.369 1.00 0.00 H new ATOM 0 HG13 VAL A 51 6.506 -3.074 -5.109 1.00 0.00 H new ATOM 0 HG21 VAL A 51 7.409 -0.971 -7.141 1.00 0.00 H new ATOM 0 HG22 VAL A 51 5.970 -0.853 -6.100 1.00 0.00 H new ATOM 0 HG23 VAL A 51 7.185 0.447 -6.088 1.00 0.00 H new ATOM 508 N MET A 52 7.208 -2.454 -1.908 1.00 0.00 N ATOM 509 CA MET A 52 7.800 -3.217 -0.779 1.00 0.00 C ATOM 510 C MET A 52 7.308 -4.670 -0.826 1.00 0.00 C ATOM 511 O MET A 52 6.204 -4.953 -1.257 1.00 0.00 O ATOM 512 CB MET A 52 7.313 -2.481 0.480 1.00 0.00 C ATOM 513 CG MET A 52 6.938 -3.476 1.582 1.00 0.00 C ATOM 514 SD MET A 52 7.246 -2.730 3.202 1.00 0.00 S ATOM 515 CE MET A 52 5.887 -3.534 4.085 1.00 0.00 C ATOM 0 H MET A 52 6.229 -2.661 -2.104 1.00 0.00 H new ATOM 0 HA MET A 52 8.889 -3.265 -0.809 1.00 0.00 H new ATOM 0 HB2 MET A 52 8.094 -1.811 0.840 1.00 0.00 H new ATOM 0 HB3 MET A 52 6.450 -1.862 0.234 1.00 0.00 H new ATOM 0 HG2 MET A 52 5.888 -3.755 1.492 1.00 0.00 H new ATOM 0 HG3 MET A 52 7.521 -4.391 1.474 1.00 0.00 H new ATOM 0 HE1 MET A 52 5.253 -2.776 4.544 1.00 0.00 H new ATOM 0 HE2 MET A 52 5.297 -4.125 3.384 1.00 0.00 H new ATOM 0 HE3 MET A 52 6.291 -4.186 4.859 1.00 0.00 H new ATOM 689 N GLY A 62 3.254 -6.953 0.503 1.00 0.00 N ATOM 690 CA GLY A 62 3.557 -6.935 -0.955 1.00 0.00 C ATOM 691 C GLY A 62 2.623 -5.950 -1.656 1.00 0.00 C ATOM 692 O GLY A 62 1.544 -6.304 -2.086 1.00 0.00 O ATOM 0 HA2 GLY A 62 4.596 -6.647 -1.118 1.00 0.00 H new ATOM 0 HA3 GLY A 62 3.433 -7.933 -1.376 1.00 0.00 H new ATOM 696 N PHE A 63 3.027 -4.715 -1.777 1.00 0.00 N ATOM 697 CA PHE A 63 2.150 -3.716 -2.456 1.00 0.00 C ATOM 698 C PHE A 63 2.991 -2.636 -3.135 1.00 0.00 C ATOM 699 O PHE A 63 4.205 -2.675 -3.116 1.00 0.00 O ATOM 700 CB PHE A 63 1.294 -3.105 -1.349 1.00 0.00 C ATOM 701 CG PHE A 63 2.167 -2.741 -0.172 1.00 0.00 C ATOM 702 CD1 PHE A 63 3.158 -1.761 -0.311 1.00 0.00 C ATOM 703 CD2 PHE A 63 1.986 -3.384 1.058 1.00 0.00 C ATOM 704 CE1 PHE A 63 3.967 -1.424 0.781 1.00 0.00 C ATOM 705 CE2 PHE A 63 2.793 -3.046 2.151 1.00 0.00 C ATOM 706 CZ PHE A 63 3.784 -2.066 2.011 1.00 0.00 C ATOM 0 H PHE A 63 3.919 -4.355 -1.438 1.00 0.00 H new ATOM 0 HA PHE A 63 1.540 -4.178 -3.233 1.00 0.00 H new ATOM 0 HB2 PHE A 63 0.780 -2.218 -1.721 1.00 0.00 H new ATOM 0 HB3 PHE A 63 0.525 -3.812 -1.039 1.00 0.00 H new ATOM 0 HD1 PHE A 63 3.298 -1.265 -1.260 1.00 0.00 H new ATOM 0 HD2 PHE A 63 1.223 -4.141 1.164 1.00 0.00 H new ATOM 0 HE1 PHE A 63 4.732 -0.669 0.674 1.00 0.00 H new ATOM 0 HE2 PHE A 63 2.652 -3.540 3.101 1.00 0.00 H new ATOM 0 HZ PHE A 63 4.408 -1.806 2.853 1.00 0.00 H new ATOM 716 N GLY A 64 2.351 -1.672 -3.734 1.00 0.00 N ATOM 717 CA GLY A 64 3.111 -0.587 -4.417 1.00 0.00 C ATOM 718 C GLY A 64 2.336 0.726 -4.317 1.00 0.00 C ATOM 719 O GLY A 64 1.216 0.834 -4.769 1.00 0.00 O ATOM 0 H GLY A 64 1.336 -1.588 -3.781 1.00 0.00 H new ATOM 0 HA2 GLY A 64 4.094 -0.476 -3.960 1.00 0.00 H new ATOM 0 HA3 GLY A 64 3.273 -0.846 -5.463 1.00 0.00 H new ATOM 723 N PHE A 65 2.931 1.726 -3.732 1.00 0.00 N ATOM 724 CA PHE A 65 2.247 3.038 -3.598 1.00 0.00 C ATOM 725 C PHE A 65 2.424 3.862 -4.870 1.00 0.00 C ATOM 726 O PHE A 65 3.382 3.706 -5.597 1.00 0.00 O ATOM 727 CB PHE A 65 2.952 3.722 -2.430 1.00 0.00 C ATOM 728 CG PHE A 65 2.317 3.280 -1.137 1.00 0.00 C ATOM 729 CD1 PHE A 65 1.163 3.918 -0.666 1.00 0.00 C ATOM 730 CD2 PHE A 65 2.880 2.224 -0.412 1.00 0.00 C ATOM 731 CE1 PHE A 65 0.577 3.503 0.533 1.00 0.00 C ATOM 732 CE2 PHE A 65 2.294 1.809 0.786 1.00 0.00 C ATOM 733 CZ PHE A 65 1.143 2.447 1.258 1.00 0.00 C ATOM 0 H PHE A 65 3.871 1.689 -3.338 1.00 0.00 H new ATOM 0 HA PHE A 65 1.175 2.929 -3.434 1.00 0.00 H new ATOM 0 HB2 PHE A 65 4.012 3.470 -2.432 1.00 0.00 H new ATOM 0 HB3 PHE A 65 2.881 4.805 -2.532 1.00 0.00 H new ATOM 0 HD1 PHE A 65 0.726 4.730 -1.229 1.00 0.00 H new ATOM 0 HD2 PHE A 65 3.768 1.730 -0.779 1.00 0.00 H new ATOM 0 HE1 PHE A 65 -0.311 3.996 0.900 1.00 0.00 H new ATOM 0 HE2 PHE A 65 2.730 0.996 1.347 1.00 0.00 H new ATOM 0 HZ PHE A 65 0.689 2.125 2.184 1.00 0.00 H new ATOM 743 N VAL A 66 1.504 4.740 -5.138 1.00 0.00 N ATOM 744 CA VAL A 66 1.606 5.583 -6.359 1.00 0.00 C ATOM 745 C VAL A 66 0.929 6.932 -6.098 1.00 0.00 C ATOM 746 O VAL A 66 -0.186 6.993 -5.621 1.00 0.00 O ATOM 747 CB VAL A 66 0.870 4.789 -7.435 1.00 0.00 C ATOM 748 CG1 VAL A 66 1.134 5.417 -8.806 1.00 0.00 C ATOM 749 CG2 VAL A 66 1.379 3.342 -7.423 1.00 0.00 C ATOM 0 H VAL A 66 0.680 4.912 -4.561 1.00 0.00 H new ATOM 0 HA VAL A 66 2.633 5.796 -6.655 1.00 0.00 H new ATOM 0 HB VAL A 66 -0.202 4.803 -7.236 1.00 0.00 H new ATOM 0 HG11 VAL A 66 0.608 4.849 -9.574 1.00 0.00 H new ATOM 0 HG12 VAL A 66 0.778 6.447 -8.809 1.00 0.00 H new ATOM 0 HG13 VAL A 66 2.204 5.402 -9.013 1.00 0.00 H new ATOM 0 HG21 VAL A 66 0.859 2.767 -8.189 1.00 0.00 H new ATOM 0 HG22 VAL A 66 2.450 3.331 -7.626 1.00 0.00 H new ATOM 0 HG23 VAL A 66 1.191 2.898 -6.445 1.00 0.00 H new ATOM 759 N THR A 67 1.600 8.013 -6.385 1.00 0.00 N ATOM 760 CA THR A 67 0.994 9.351 -6.124 1.00 0.00 C ATOM 761 C THR A 67 0.852 10.152 -7.420 1.00 0.00 C ATOM 762 O THR A 67 1.390 11.234 -7.549 1.00 0.00 O ATOM 763 CB THR A 67 1.979 10.043 -5.180 1.00 0.00 C ATOM 764 OG1 THR A 67 1.453 11.304 -4.789 1.00 0.00 O ATOM 765 CG2 THR A 67 3.315 10.246 -5.895 1.00 0.00 C ATOM 0 H THR A 67 2.537 8.029 -6.787 1.00 0.00 H new ATOM 0 HA THR A 67 -0.007 9.268 -5.701 1.00 0.00 H new ATOM 0 HB THR A 67 2.132 9.423 -4.296 1.00 0.00 H new ATOM 0 HG1 THR A 67 1.327 11.866 -5.582 1.00 0.00 H new ATOM 0 HG21 THR A 67 4.017 10.739 -5.222 1.00 0.00 H new ATOM 0 HG22 THR A 67 3.718 9.279 -6.194 1.00 0.00 H new ATOM 0 HG23 THR A 67 3.164 10.865 -6.779 1.00 0.00 H new ATOM 773 N PHE A 68 0.129 9.644 -8.379 1.00 0.00 N ATOM 774 CA PHE A 68 -0.035 10.409 -9.651 1.00 0.00 C ATOM 775 C PHE A 68 -0.917 11.640 -9.410 1.00 0.00 C ATOM 776 O PHE A 68 -1.104 12.067 -8.289 1.00 0.00 O ATOM 777 CB PHE A 68 -0.693 9.447 -10.654 1.00 0.00 C ATOM 778 CG PHE A 68 -1.792 8.638 -9.996 1.00 0.00 C ATOM 779 CD1 PHE A 68 -2.790 9.269 -9.241 1.00 0.00 C ATOM 780 CD2 PHE A 68 -1.813 7.247 -10.152 1.00 0.00 C ATOM 781 CE1 PHE A 68 -3.804 8.509 -8.644 1.00 0.00 C ATOM 782 CE2 PHE A 68 -2.826 6.488 -9.557 1.00 0.00 C ATOM 783 CZ PHE A 68 -3.821 7.118 -8.802 1.00 0.00 C ATOM 0 H PHE A 68 -0.350 8.745 -8.341 1.00 0.00 H new ATOM 0 HA PHE A 68 0.921 10.768 -10.033 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -1.105 10.014 -11.489 1.00 0.00 H new ATOM 0 HB3 PHE A 68 0.060 8.775 -11.066 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -2.777 10.342 -9.119 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -1.045 6.759 -10.733 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -4.572 8.996 -8.062 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -2.840 5.415 -9.680 1.00 0.00 H new ATOM 0 HZ PHE A 68 -4.602 6.532 -8.341 1.00 0.00 H new ATOM 839 N ALA A 72 -9.295 13.025 -14.561 1.00 0.00 N ATOM 840 CA ALA A 72 -9.562 11.742 -15.272 1.00 0.00 C ATOM 841 C ALA A 72 -8.507 10.697 -14.897 1.00 0.00 C ATOM 842 O ALA A 72 -8.768 9.510 -14.898 1.00 0.00 O ATOM 843 CB ALA A 72 -9.472 12.089 -16.759 1.00 0.00 C ATOM 0 HA ALA A 72 -10.531 11.318 -15.010 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -9.657 11.194 -17.353 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -10.217 12.846 -17.002 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -8.477 12.474 -16.983 1.00 0.00 H new ATOM 849 N GLY A 73 -7.318 11.128 -14.578 1.00 0.00 N ATOM 850 CA GLY A 73 -6.248 10.160 -14.204 1.00 0.00 C ATOM 851 C GLY A 73 -6.787 9.160 -13.179 1.00 0.00 C ATOM 852 O GLY A 73 -6.892 7.979 -13.445 1.00 0.00 O ATOM 0 H GLY A 73 -7.041 12.109 -14.560 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -5.897 9.632 -15.091 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -5.392 10.693 -13.790 1.00 0.00 H new ATOM 856 N VAL A 74 -7.126 9.622 -12.005 1.00 0.00 N ATOM 857 CA VAL A 74 -7.653 8.694 -10.963 1.00 0.00 C ATOM 858 C VAL A 74 -8.727 7.778 -11.558 1.00 0.00 C ATOM 859 O VAL A 74 -8.661 6.571 -11.439 1.00 0.00 O ATOM 860 CB VAL A 74 -8.253 9.603 -9.891 1.00 0.00 C ATOM 861 CG1 VAL A 74 -9.158 8.781 -8.970 1.00 0.00 C ATOM 862 CG2 VAL A 74 -7.125 10.230 -9.069 1.00 0.00 C ATOM 0 H VAL A 74 -7.061 10.600 -11.723 1.00 0.00 H new ATOM 0 HA VAL A 74 -6.876 8.045 -10.559 1.00 0.00 H new ATOM 0 HB VAL A 74 -8.839 10.389 -10.367 1.00 0.00 H new ATOM 0 HG11 VAL A 74 -9.585 9.430 -8.206 1.00 0.00 H new ATOM 0 HG12 VAL A 74 -9.961 8.332 -9.555 1.00 0.00 H new ATOM 0 HG13 VAL A 74 -8.573 7.995 -8.492 1.00 0.00 H new ATOM 0 HG21 VAL A 74 -7.550 10.879 -8.303 1.00 0.00 H new ATOM 0 HG22 VAL A 74 -6.540 9.443 -8.593 1.00 0.00 H new ATOM 0 HG23 VAL A 74 -6.480 10.816 -9.724 1.00 0.00 H new ATOM 872 N ASP A 75 -9.716 8.340 -12.197 1.00 0.00 N ATOM 873 CA ASP A 75 -10.792 7.498 -12.796 1.00 0.00 C ATOM 874 C ASP A 75 -10.183 6.275 -13.485 1.00 0.00 C ATOM 875 O ASP A 75 -10.572 5.148 -13.238 1.00 0.00 O ATOM 876 CB ASP A 75 -11.482 8.401 -13.820 1.00 0.00 C ATOM 877 CG ASP A 75 -12.420 9.370 -13.099 1.00 0.00 C ATOM 878 OD1 ASP A 75 -13.397 8.909 -12.534 1.00 0.00 O ATOM 879 OD2 ASP A 75 -12.145 10.559 -13.125 1.00 0.00 O ATOM 0 H ASP A 75 -9.826 9.345 -12.331 1.00 0.00 H new ATOM 0 HA ASP A 75 -11.490 7.127 -12.046 1.00 0.00 H new ATOM 0 HB2 ASP A 75 -10.737 8.956 -14.390 1.00 0.00 H new ATOM 0 HB3 ASP A 75 -12.044 7.797 -14.532 1.00 0.00 H new ATOM 884 N LYS A 76 -9.231 6.490 -14.345 1.00 0.00 N ATOM 885 CA LYS A 76 -8.595 5.342 -15.053 1.00 0.00 C ATOM 886 C LYS A 76 -7.968 4.379 -14.040 1.00 0.00 C ATOM 887 O LYS A 76 -8.044 3.176 -14.188 1.00 0.00 O ATOM 888 CB LYS A 76 -7.522 5.968 -15.946 1.00 0.00 C ATOM 889 CG LYS A 76 -7.965 5.879 -17.409 1.00 0.00 C ATOM 890 CD LYS A 76 -8.945 7.014 -17.719 1.00 0.00 C ATOM 891 CE LYS A 76 -10.353 6.607 -17.279 1.00 0.00 C ATOM 892 NZ LYS A 76 -11.263 7.580 -17.947 1.00 0.00 N ATOM 0 H LYS A 76 -8.864 7.410 -14.590 1.00 0.00 H new ATOM 0 HA LYS A 76 -9.314 4.764 -15.633 1.00 0.00 H new ATOM 0 HB2 LYS A 76 -7.361 7.009 -15.666 1.00 0.00 H new ATOM 0 HB3 LYS A 76 -6.572 5.451 -15.810 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -7.098 5.944 -18.067 1.00 0.00 H new ATOM 0 HG3 LYS A 76 -8.437 4.915 -17.598 1.00 0.00 H new ATOM 0 HD2 LYS A 76 -8.640 7.924 -17.202 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -8.936 7.235 -18.786 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -10.580 5.584 -17.579 1.00 0.00 H new ATOM 0 HE3 LYS A 76 -10.456 6.651 -16.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -12.248 7.365 -17.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 -11.028 8.544 -17.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 -11.149 7.511 -18.978 1.00 0.00 H new ATOM 906 N VAL A 77 -7.359 4.894 -13.005 1.00 0.00 N ATOM 907 CA VAL A 77 -6.747 4.006 -11.988 1.00 0.00 C ATOM 908 C VAL A 77 -7.800 3.032 -11.456 1.00 0.00 C ATOM 909 O VAL A 77 -7.670 1.830 -11.590 1.00 0.00 O ATOM 910 CB VAL A 77 -6.273 4.957 -10.895 1.00 0.00 C ATOM 911 CG1 VAL A 77 -5.640 4.153 -9.771 1.00 0.00 C ATOM 912 CG2 VAL A 77 -5.230 5.909 -11.473 1.00 0.00 C ATOM 0 H VAL A 77 -7.262 5.893 -12.824 1.00 0.00 H new ATOM 0 HA VAL A 77 -5.930 3.400 -12.380 1.00 0.00 H new ATOM 0 HB VAL A 77 -7.121 5.525 -10.512 1.00 0.00 H new ATOM 0 HG11 VAL A 77 -5.299 4.829 -8.987 1.00 0.00 H new ATOM 0 HG12 VAL A 77 -6.375 3.461 -9.360 1.00 0.00 H new ATOM 0 HG13 VAL A 77 -4.791 3.591 -10.159 1.00 0.00 H new ATOM 0 HG21 VAL A 77 -4.889 6.591 -10.694 1.00 0.00 H new ATOM 0 HG22 VAL A 77 -4.383 5.336 -11.850 1.00 0.00 H new ATOM 0 HG23 VAL A 77 -5.672 6.482 -12.288 1.00 0.00 H new ATOM 922 N LEU A 78 -8.851 3.538 -10.870 1.00 0.00 N ATOM 923 CA LEU A 78 -9.917 2.640 -10.352 1.00 0.00 C ATOM 924 C LEU A 78 -10.218 1.557 -11.389 1.00 0.00 C ATOM 925 O LEU A 78 -10.374 0.399 -11.062 1.00 0.00 O ATOM 926 CB LEU A 78 -11.133 3.545 -10.142 1.00 0.00 C ATOM 927 CG LEU A 78 -10.774 4.661 -9.159 1.00 0.00 C ATOM 928 CD1 LEU A 78 -10.750 6.003 -9.895 1.00 0.00 C ATOM 929 CD2 LEU A 78 -11.817 4.710 -8.040 1.00 0.00 C ATOM 0 H LEU A 78 -9.016 4.535 -10.729 1.00 0.00 H new ATOM 0 HA LEU A 78 -9.632 2.134 -9.429 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -11.451 3.972 -11.093 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -11.971 2.963 -9.758 1.00 0.00 H new ATOM 0 HG LEU A 78 -9.791 4.465 -8.731 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -10.494 6.798 -9.194 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -10.006 5.968 -10.691 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -11.732 6.200 -10.324 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -11.562 5.505 -7.339 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -12.800 4.905 -8.468 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -11.833 3.755 -7.515 1.00 0.00 H new ATOM 941 N ALA A 79 -10.291 1.922 -12.642 1.00 0.00 N ATOM 942 CA ALA A 79 -10.568 0.905 -13.691 1.00 0.00 C ATOM 943 C ALA A 79 -9.670 -0.313 -13.467 1.00 0.00 C ATOM 944 O ALA A 79 -10.010 -1.426 -13.818 1.00 0.00 O ATOM 945 CB ALA A 79 -10.226 1.590 -15.014 1.00 0.00 C ATOM 0 H ALA A 79 -10.171 2.877 -12.980 1.00 0.00 H new ATOM 0 HA ALA A 79 -11.601 0.557 -13.677 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -10.405 0.900 -15.838 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -10.851 2.474 -15.138 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -9.177 1.886 -15.010 1.00 0.00 H new ATOM 951 N GLN A 80 -8.525 -0.106 -12.876 1.00 0.00 N ATOM 952 CA GLN A 80 -7.596 -1.241 -12.611 1.00 0.00 C ATOM 953 C GLN A 80 -7.691 -1.657 -11.154 1.00 0.00 C ATOM 954 O GLN A 80 -6.806 -2.293 -10.621 1.00 0.00 O ATOM 955 CB GLN A 80 -6.200 -0.708 -12.936 1.00 0.00 C ATOM 956 CG GLN A 80 -6.246 0.079 -14.248 1.00 0.00 C ATOM 957 CD GLN A 80 -7.017 -0.721 -15.301 1.00 0.00 C ATOM 958 OE1 GLN A 80 -7.997 -0.248 -15.843 1.00 0.00 O ATOM 959 NE2 GLN A 80 -6.613 -1.921 -15.616 1.00 0.00 N ATOM 0 H GLN A 80 -8.191 0.806 -12.564 1.00 0.00 H new ATOM 0 HA GLN A 80 -7.835 -2.120 -13.210 1.00 0.00 H new ATOM 0 HB2 GLN A 80 -5.846 -0.068 -12.128 1.00 0.00 H new ATOM 0 HB3 GLN A 80 -5.494 -1.534 -13.020 1.00 0.00 H new ATOM 0 HG2 GLN A 80 -6.725 1.045 -14.088 1.00 0.00 H new ATOM 0 HG3 GLN A 80 -5.234 0.280 -14.599 1.00 0.00 H new ATOM 0 HE21 GLN A 80 -5.791 -2.318 -15.161 1.00 0.00 H new ATOM 0 HE22 GLN A 80 -7.119 -2.462 -16.317 1.00 0.00 H new ATOM 968 N SER A 81 -8.779 -1.337 -10.517 1.00 0.00 N ATOM 969 CA SER A 81 -8.950 -1.743 -9.105 1.00 0.00 C ATOM 970 C SER A 81 -8.686 -3.244 -8.983 1.00 0.00 C ATOM 971 O SER A 81 -8.445 -3.759 -7.908 1.00 0.00 O ATOM 972 CB SER A 81 -10.400 -1.400 -8.767 1.00 0.00 C ATOM 973 OG SER A 81 -10.671 -1.775 -7.424 1.00 0.00 O ATOM 0 H SER A 81 -9.556 -0.811 -10.917 1.00 0.00 H new ATOM 0 HA SER A 81 -8.262 -1.241 -8.425 1.00 0.00 H new ATOM 0 HB2 SER A 81 -10.574 -0.332 -8.900 1.00 0.00 H new ATOM 0 HB3 SER A 81 -11.076 -1.920 -9.445 1.00 0.00 H new ATOM 0 HG SER A 81 -11.600 -1.555 -7.204 1.00 0.00 H new ATOM 979 N ARG A 82 -8.708 -3.948 -10.086 1.00 0.00 N ATOM 980 CA ARG A 82 -8.437 -5.403 -10.044 1.00 0.00 C ATOM 981 C ARG A 82 -6.992 -5.672 -10.480 1.00 0.00 C ATOM 982 O ARG A 82 -6.486 -6.767 -10.341 1.00 0.00 O ATOM 983 CB ARG A 82 -9.427 -6.025 -11.029 1.00 0.00 C ATOM 984 CG ARG A 82 -9.085 -5.577 -12.451 1.00 0.00 C ATOM 985 CD ARG A 82 -10.375 -5.381 -13.252 1.00 0.00 C ATOM 986 NE ARG A 82 -9.934 -4.804 -14.551 1.00 0.00 N ATOM 987 CZ ARG A 82 -10.729 -4.014 -15.221 1.00 0.00 C ATOM 988 NH1 ARG A 82 -11.984 -3.908 -14.877 1.00 0.00 N ATOM 989 NH2 ARG A 82 -10.269 -3.331 -16.232 1.00 0.00 N ATOM 0 H ARG A 82 -8.903 -3.570 -11.013 1.00 0.00 H new ATOM 0 HA ARG A 82 -8.554 -5.821 -9.044 1.00 0.00 H new ATOM 0 HB2 ARG A 82 -9.389 -7.112 -10.960 1.00 0.00 H new ATOM 0 HB3 ARG A 82 -10.444 -5.725 -10.777 1.00 0.00 H new ATOM 0 HG2 ARG A 82 -8.517 -4.647 -12.423 1.00 0.00 H new ATOM 0 HG3 ARG A 82 -8.454 -6.322 -12.936 1.00 0.00 H new ATOM 0 HD2 ARG A 82 -10.898 -6.326 -13.397 1.00 0.00 H new ATOM 0 HD3 ARG A 82 -11.063 -4.712 -12.736 1.00 0.00 H new ATOM 0 HE ARG A 82 -9.009 -5.026 -14.919 1.00 0.00 H new ATOM 0 HH11 ARG A 82 -12.343 -4.442 -14.085 1.00 0.00 H new ATOM 0 HH12 ARG A 82 -12.606 -3.291 -15.400 1.00 0.00 H new ATOM 0 HH21 ARG A 82 -9.288 -3.414 -16.499 1.00 0.00 H new ATOM 0 HH22 ARG A 82 -10.890 -2.714 -16.755 1.00 0.00 H new ATOM 1003 N HIS A 83 -6.331 -4.666 -11.001 1.00 0.00 N ATOM 1004 CA HIS A 83 -4.917 -4.816 -11.457 1.00 0.00 C ATOM 1005 C HIS A 83 -4.633 -6.222 -11.971 1.00 0.00 C ATOM 1006 O HIS A 83 -3.607 -6.794 -11.671 1.00 0.00 O ATOM 1007 CB HIS A 83 -4.068 -4.543 -10.225 1.00 0.00 C ATOM 1008 CG HIS A 83 -3.010 -3.532 -10.564 1.00 0.00 C ATOM 1009 ND1 HIS A 83 -1.767 -3.890 -11.064 1.00 0.00 N ATOM 1010 CD2 HIS A 83 -2.998 -2.171 -10.469 1.00 0.00 C ATOM 1011 CE1 HIS A 83 -1.064 -2.757 -11.243 1.00 0.00 C ATOM 1012 NE2 HIS A 83 -1.769 -1.678 -10.894 1.00 0.00 N ATOM 0 H HIS A 83 -6.721 -3.732 -11.131 1.00 0.00 H new ATOM 0 HA HIS A 83 -4.703 -4.135 -12.281 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -4.694 -4.173 -9.413 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -3.606 -5.466 -9.876 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -3.821 -1.566 -10.116 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -0.053 -2.724 -11.622 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -1.471 -0.703 -10.931 1.00 0.00 H new ATOM 1020 N GLU A 84 -5.509 -6.784 -12.753 1.00 0.00 N ATOM 1021 CA GLU A 84 -5.232 -8.148 -13.275 1.00 0.00 C ATOM 1022 C GLU A 84 -4.557 -8.060 -14.638 1.00 0.00 C ATOM 1023 O GLU A 84 -5.077 -7.476 -15.569 1.00 0.00 O ATOM 1024 CB GLU A 84 -6.577 -8.849 -13.384 1.00 0.00 C ATOM 1025 CG GLU A 84 -6.349 -10.337 -13.141 1.00 0.00 C ATOM 1026 CD GLU A 84 -7.363 -11.152 -13.947 1.00 0.00 C ATOM 1027 OE1 GLU A 84 -7.472 -10.914 -15.139 1.00 0.00 O ATOM 1028 OE2 GLU A 84 -8.013 -12.001 -13.360 1.00 0.00 O ATOM 0 H GLU A 84 -6.391 -6.366 -13.050 1.00 0.00 H new ATOM 0 HA GLU A 84 -4.560 -8.699 -12.617 1.00 0.00 H new ATOM 0 HB2 GLU A 84 -7.278 -8.446 -12.653 1.00 0.00 H new ATOM 0 HB3 GLU A 84 -7.014 -8.686 -14.369 1.00 0.00 H new ATOM 0 HG2 GLU A 84 -5.335 -10.611 -13.431 1.00 0.00 H new ATOM 0 HG3 GLU A 84 -6.449 -10.562 -12.079 1.00 0.00 H new ATOM 1035 N LEU A 85 -3.398 -8.638 -14.759 1.00 0.00 N ATOM 1036 CA LEU A 85 -2.675 -8.596 -16.054 1.00 0.00 C ATOM 1037 C LEU A 85 -1.719 -9.786 -16.164 1.00 0.00 C ATOM 1038 O LEU A 85 -2.049 -10.801 -16.747 1.00 0.00 O ATOM 1039 CB LEU A 85 -1.905 -7.265 -16.068 1.00 0.00 C ATOM 1040 CG LEU A 85 -1.401 -6.919 -14.661 1.00 0.00 C ATOM 1041 CD1 LEU A 85 0.016 -6.350 -14.752 1.00 0.00 C ATOM 1042 CD2 LEU A 85 -2.325 -5.876 -14.027 1.00 0.00 C ATOM 0 H LEU A 85 -2.919 -9.140 -14.012 1.00 0.00 H new ATOM 0 HA LEU A 85 -3.358 -8.660 -16.901 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -1.062 -7.333 -16.756 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -2.552 -6.468 -16.435 1.00 0.00 H new ATOM 0 HG LEU A 85 -1.395 -7.821 -14.048 1.00 0.00 H new ATOM 0 HD11 LEU A 85 0.374 -6.104 -13.752 1.00 0.00 H new ATOM 0 HD12 LEU A 85 0.677 -7.090 -15.202 1.00 0.00 H new ATOM 0 HD13 LEU A 85 0.008 -5.450 -15.366 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -1.966 -5.631 -13.027 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -2.332 -4.975 -14.641 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -3.336 -6.278 -13.961 1.00 0.00 H new ATOM 1054 N ASP A 86 -0.545 -9.683 -15.605 1.00 0.00 N ATOM 1055 CA ASP A 86 0.409 -10.809 -15.675 1.00 0.00 C ATOM 1056 C ASP A 86 0.018 -11.870 -14.650 1.00 0.00 C ATOM 1057 O ASP A 86 0.821 -12.292 -13.843 1.00 0.00 O ATOM 1058 CB ASP A 86 1.771 -10.200 -15.335 1.00 0.00 C ATOM 1059 CG ASP A 86 2.752 -10.471 -16.476 1.00 0.00 C ATOM 1060 OD1 ASP A 86 2.832 -11.611 -16.904 1.00 0.00 O ATOM 1061 OD2 ASP A 86 3.408 -9.535 -16.904 1.00 0.00 O ATOM 0 H ASP A 86 -0.210 -8.861 -15.102 1.00 0.00 H new ATOM 0 HA ASP A 86 0.421 -11.292 -16.652 1.00 0.00 H new ATOM 0 HB2 ASP A 86 1.671 -9.126 -15.175 1.00 0.00 H new ATOM 0 HB3 ASP A 86 2.150 -10.627 -14.407 1.00 0.00 H new ATOM 1066 N SER A 87 -1.217 -12.304 -14.678 1.00 0.00 N ATOM 1067 CA SER A 87 -1.677 -13.341 -13.708 1.00 0.00 C ATOM 1068 C SER A 87 -1.794 -12.749 -12.301 1.00 0.00 C ATOM 1069 O SER A 87 -2.130 -13.436 -11.356 1.00 0.00 O ATOM 1070 CB SER A 87 -0.593 -14.412 -13.748 1.00 0.00 C ATOM 1071 OG SER A 87 -1.191 -15.690 -13.924 1.00 0.00 O ATOM 0 H SER A 87 -1.929 -11.982 -15.334 1.00 0.00 H new ATOM 0 HA SER A 87 -2.661 -13.736 -13.961 1.00 0.00 H new ATOM 0 HB2 SER A 87 0.102 -14.210 -14.563 1.00 0.00 H new ATOM 0 HB3 SER A 87 -0.015 -14.394 -12.824 1.00 0.00 H new ATOM 0 HG SER A 87 -0.493 -16.377 -13.951 1.00 0.00 H new ATOM 1077 N LYS A 88 -1.521 -11.482 -12.150 1.00 0.00 N ATOM 1078 CA LYS A 88 -1.613 -10.857 -10.814 1.00 0.00 C ATOM 1079 C LYS A 88 -2.762 -9.846 -10.780 1.00 0.00 C ATOM 1080 O LYS A 88 -2.841 -8.963 -11.610 1.00 0.00 O ATOM 1081 CB LYS A 88 -0.265 -10.163 -10.618 1.00 0.00 C ATOM 1082 CG LYS A 88 -0.103 -9.055 -11.660 1.00 0.00 C ATOM 1083 CD LYS A 88 1.229 -9.232 -12.390 1.00 0.00 C ATOM 1084 CE LYS A 88 2.268 -8.274 -11.802 1.00 0.00 C ATOM 1085 NZ LYS A 88 2.098 -7.006 -12.566 1.00 0.00 N ATOM 0 H LYS A 88 -1.237 -10.855 -12.903 1.00 0.00 H new ATOM 0 HA LYS A 88 -1.816 -11.581 -10.025 1.00 0.00 H new ATOM 0 HB2 LYS A 88 -0.203 -9.744 -9.614 1.00 0.00 H new ATOM 0 HB3 LYS A 88 0.545 -10.886 -10.712 1.00 0.00 H new ATOM 0 HG2 LYS A 88 -0.927 -9.088 -12.372 1.00 0.00 H new ATOM 0 HG3 LYS A 88 -0.138 -8.079 -11.177 1.00 0.00 H new ATOM 0 HD2 LYS A 88 1.574 -10.262 -12.294 1.00 0.00 H new ATOM 0 HD3 LYS A 88 1.101 -9.036 -13.455 1.00 0.00 H new ATOM 0 HE2 LYS A 88 2.102 -8.118 -10.736 1.00 0.00 H new ATOM 0 HE3 LYS A 88 3.278 -8.670 -11.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 2.852 -6.339 -12.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 2.151 -7.205 -13.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 1.173 -6.587 -12.342 1.00 0.00 H new ATOM 1099 N THR A 89 -3.654 -9.979 -9.831 1.00 0.00 N ATOM 1100 CA THR A 89 -4.811 -9.037 -9.735 1.00 0.00 C ATOM 1101 C THR A 89 -4.610 -8.063 -8.570 1.00 0.00 C ATOM 1102 O THR A 89 -5.353 -8.065 -7.608 1.00 0.00 O ATOM 1103 CB THR A 89 -6.020 -9.937 -9.478 1.00 0.00 C ATOM 1104 OG1 THR A 89 -7.204 -9.152 -9.481 1.00 0.00 O ATOM 1105 CG2 THR A 89 -5.866 -10.631 -8.121 1.00 0.00 C ATOM 0 H THR A 89 -3.630 -10.704 -9.114 1.00 0.00 H new ATOM 0 HA THR A 89 -4.930 -8.431 -10.633 1.00 0.00 H new ATOM 0 HB THR A 89 -6.083 -10.691 -10.262 1.00 0.00 H new ATOM 0 HG1 THR A 89 -7.033 -8.303 -9.940 1.00 0.00 H new ATOM 0 HG21 THR A 89 -6.729 -11.272 -7.940 1.00 0.00 H new ATOM 0 HG22 THR A 89 -4.959 -11.235 -8.122 1.00 0.00 H new ATOM 0 HG23 THR A 89 -5.800 -9.880 -7.334 1.00 0.00 H new ATOM 1113 N ILE A 90 -3.614 -7.229 -8.653 1.00 0.00 N ATOM 1114 CA ILE A 90 -3.371 -6.254 -7.547 1.00 0.00 C ATOM 1115 C ILE A 90 -4.667 -5.477 -7.271 1.00 0.00 C ATOM 1116 O ILE A 90 -5.699 -5.769 -7.839 1.00 0.00 O ATOM 1117 CB ILE A 90 -2.238 -5.302 -7.993 1.00 0.00 C ATOM 1118 CG1 ILE A 90 -1.318 -5.952 -9.038 1.00 0.00 C ATOM 1119 CG2 ILE A 90 -1.386 -4.952 -6.779 1.00 0.00 C ATOM 1120 CD1 ILE A 90 -0.890 -7.343 -8.562 1.00 0.00 C ATOM 0 H ILE A 90 -2.959 -7.177 -9.433 1.00 0.00 H new ATOM 0 HA ILE A 90 -3.075 -6.762 -6.629 1.00 0.00 H new ATOM 0 HB ILE A 90 -2.701 -4.420 -8.435 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -1.836 -6.029 -9.994 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -0.440 -5.327 -9.201 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -0.582 -4.280 -7.080 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -2.006 -4.462 -6.028 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -0.959 -5.863 -6.359 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -0.238 -7.798 -9.308 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -0.354 -7.255 -7.617 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -1.773 -7.967 -8.422 1.00 0.00 H new ATOM 1132 N ASP A 91 -4.643 -4.515 -6.382 1.00 0.00 N ATOM 1133 CA ASP A 91 -5.888 -3.771 -6.065 1.00 0.00 C ATOM 1134 C ASP A 91 -5.588 -2.300 -5.763 1.00 0.00 C ATOM 1135 O ASP A 91 -5.454 -1.925 -4.616 1.00 0.00 O ATOM 1136 CB ASP A 91 -6.387 -4.460 -4.808 1.00 0.00 C ATOM 1137 CG ASP A 91 -7.898 -4.270 -4.669 1.00 0.00 C ATOM 1138 OD1 ASP A 91 -8.312 -3.151 -4.413 1.00 0.00 O ATOM 1139 OD2 ASP A 91 -8.614 -5.245 -4.821 1.00 0.00 O ATOM 0 H ASP A 91 -3.815 -4.218 -5.866 1.00 0.00 H new ATOM 0 HA ASP A 91 -6.603 -3.777 -6.888 1.00 0.00 H new ATOM 0 HB2 ASP A 91 -6.148 -5.523 -4.847 1.00 0.00 H new ATOM 0 HB3 ASP A 91 -5.879 -4.052 -3.934 1.00 0.00 H new ATOM 1144 N PRO A 92 -5.502 -1.508 -6.795 1.00 0.00 N ATOM 1145 CA PRO A 92 -5.225 -0.066 -6.620 1.00 0.00 C ATOM 1146 C PRO A 92 -6.280 0.580 -5.723 1.00 0.00 C ATOM 1147 O PRO A 92 -7.428 0.713 -6.100 1.00 0.00 O ATOM 1148 CB PRO A 92 -5.368 0.478 -8.036 1.00 0.00 C ATOM 1149 CG PRO A 92 -5.770 -0.678 -8.964 1.00 0.00 C ATOM 1150 CD PRO A 92 -5.665 -1.993 -8.185 1.00 0.00 C ATOM 0 HA PRO A 92 -4.256 0.129 -6.161 1.00 0.00 H new ATOM 0 HB2 PRO A 92 -6.120 1.266 -8.065 1.00 0.00 H new ATOM 0 HB3 PRO A 92 -4.429 0.921 -8.368 1.00 0.00 H new ATOM 0 HG2 PRO A 92 -6.788 -0.534 -9.327 1.00 0.00 H new ATOM 0 HG3 PRO A 92 -5.120 -0.704 -9.839 1.00 0.00 H new ATOM 0 HD2 PRO A 92 -6.556 -2.610 -8.301 1.00 0.00 H new ATOM 0 HD3 PRO A 92 -4.816 -2.595 -8.511 1.00 0.00 H new ATOM 1158 N LYS A 93 -5.904 1.012 -4.559 1.00 0.00 N ATOM 1159 CA LYS A 93 -6.888 1.681 -3.673 1.00 0.00 C ATOM 1160 C LYS A 93 -6.527 3.159 -3.557 1.00 0.00 C ATOM 1161 O LYS A 93 -5.556 3.535 -2.930 1.00 0.00 O ATOM 1162 CB LYS A 93 -6.793 0.985 -2.319 1.00 0.00 C ATOM 1163 CG LYS A 93 -5.374 1.110 -1.760 1.00 0.00 C ATOM 1164 CD LYS A 93 -5.352 2.195 -0.687 1.00 0.00 C ATOM 1165 CE LYS A 93 -5.835 1.613 0.644 1.00 0.00 C ATOM 1166 NZ LYS A 93 -5.982 2.787 1.547 1.00 0.00 N ATOM 0 H LYS A 93 -4.960 0.932 -4.182 1.00 0.00 H new ATOM 0 HA LYS A 93 -7.905 1.616 -4.060 1.00 0.00 H new ATOM 0 HB2 LYS A 93 -7.506 1.427 -1.623 1.00 0.00 H new ATOM 0 HB3 LYS A 93 -7.060 -0.067 -2.423 1.00 0.00 H new ATOM 0 HG2 LYS A 93 -5.051 0.158 -1.338 1.00 0.00 H new ATOM 0 HG3 LYS A 93 -4.676 1.358 -2.559 1.00 0.00 H new ATOM 0 HD2 LYS A 93 -4.342 2.591 -0.577 1.00 0.00 H new ATOM 0 HD3 LYS A 93 -5.990 3.027 -0.984 1.00 0.00 H new ATOM 0 HE2 LYS A 93 -6.782 1.086 0.524 1.00 0.00 H new ATOM 0 HE3 LYS A 93 -5.119 0.895 1.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 93 -6.311 2.468 2.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 93 -5.064 3.265 1.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 93 -6.675 3.450 1.144 1.00 0.00 H new ATOM 1180 N VAL A 94 -7.297 3.992 -4.185 1.00 0.00 N ATOM 1181 CA VAL A 94 -7.016 5.452 -4.145 1.00 0.00 C ATOM 1182 C VAL A 94 -7.874 6.131 -3.073 1.00 0.00 C ATOM 1183 O VAL A 94 -8.944 5.667 -2.735 1.00 0.00 O ATOM 1184 CB VAL A 94 -7.382 5.951 -5.542 1.00 0.00 C ATOM 1185 CG1 VAL A 94 -7.239 7.472 -5.600 1.00 0.00 C ATOM 1186 CG2 VAL A 94 -6.442 5.309 -6.569 1.00 0.00 C ATOM 0 H VAL A 94 -8.117 3.725 -4.730 1.00 0.00 H new ATOM 0 HA VAL A 94 -5.979 5.674 -3.892 1.00 0.00 H new ATOM 0 HB VAL A 94 -8.413 5.679 -5.767 1.00 0.00 H new ATOM 0 HG11 VAL A 94 -7.501 7.824 -6.598 1.00 0.00 H new ATOM 0 HG12 VAL A 94 -7.905 7.928 -4.868 1.00 0.00 H new ATOM 0 HG13 VAL A 94 -6.209 7.749 -5.376 1.00 0.00 H new ATOM 0 HG21 VAL A 94 -6.699 5.662 -7.568 1.00 0.00 H new ATOM 0 HG22 VAL A 94 -5.412 5.583 -6.341 1.00 0.00 H new ATOM 0 HG23 VAL A 94 -6.546 4.225 -6.529 1.00 0.00 H new ATOM 1196 N ALA A 95 -7.415 7.230 -2.540 1.00 0.00 N ATOM 1197 CA ALA A 95 -8.209 7.937 -1.494 1.00 0.00 C ATOM 1198 C ALA A 95 -8.233 9.440 -1.781 1.00 0.00 C ATOM 1199 O ALA A 95 -8.053 9.869 -2.904 1.00 0.00 O ATOM 1200 CB ALA A 95 -7.484 7.652 -0.180 1.00 0.00 C ATOM 0 H ALA A 95 -6.527 7.669 -2.782 1.00 0.00 H new ATOM 0 HA ALA A 95 -9.245 7.601 -1.464 1.00 0.00 H new ATOM 0 HB1 ALA A 95 -8.011 8.141 0.640 1.00 0.00 H new ATOM 0 HB2 ALA A 95 -7.458 6.577 -0.004 1.00 0.00 H new ATOM 0 HB3 ALA A 95 -6.465 8.035 -0.236 1.00 0.00 H new