USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 407 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 814 GLN : amide:sc= -3.7! C(o=-3.7!,f=-14!) USER MOD Set 1.2: A 815 THR OG1 : rot 180:sc= 0 USER MOD Single : A 818 GLN : amide:sc= -5.65! C(o=-5.6!,f=-12!) USER MOD Single : A 822 SER OG : rot 71:sc= -0.128 USER MOD Single : A 827 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 828 TYR OH : rot 106:sc= -0.264 USER MOD Single : A 830 ASN : amide:sc= 0.432 K(o=0.43,f=-0.3) USER MOD Single : A 831 HIS : no HE2:sc= -0.477 K(o=0.062,f=-9.7!) USER MOD Single : A 833 MET CE :methyl -118:sc= -0.0403 (180deg=-0.279) USER MOD Single : A 835 ASN : amide:sc= -0.711 K(o=-0.71,f=-5.1!) USER MOD Single : A 839 ASN : amide:sc= -2.16! C(o=-2.2!,f=-14!) USER MOD Single : A 841 GLN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 843 MET CE :methyl -128:sc= -0.208 (180deg=-1.61) USER MOD Single : A 845 SER OG : rot 93:sc= 0.926 USER MOD Single : A 846 ASN : amide:sc= -1.37! K(o=-1.4!,f=-2.6) USER MOD Single : A 848 MET CE :methyl 136:sc= -0.546 (180deg=-5.33!) USER MOD Single : A 851 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 860 ASN : amide:sc= -1.44! C(o=-1.4!,f=-11!) USER MOD Single : A 861 SER OG : rot 180:sc= 0.148 USER MOD Single : A 863 HIS : no HE2:sc= -9.22! C(o=-9.2!,f=-19!) USER MOD Single : A 865 GLN : amide:sc= -0.863 K(o=-0.86,f=-0.27) USER MOD Single : A 869 GLN : amide:sc= -0.794 K(o=-0.79,f=-1.4!) USER MOD Single : A 872 GLN : amide:sc= -1.02 K(o=-1,f=-0.026) USER MOD Single : A 876 LYS NZ :NH3+ 141:sc= -1.11 (180deg=-2.71!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 814 -10.113 -7.465 3.113 1.00 0.00 N ATOM 2 CA GLN A 814 -9.232 -8.297 2.245 1.00 0.00 C ATOM 3 C GLN A 814 -8.717 -7.435 1.097 1.00 0.00 C ATOM 4 O GLN A 814 -7.556 -7.545 0.690 1.00 0.00 O ATOM 5 CB GLN A 814 -10.005 -9.520 1.688 1.00 0.00 C ATOM 6 CG GLN A 814 -11.453 -9.551 2.212 1.00 0.00 C ATOM 7 CD GLN A 814 -12.275 -8.449 1.555 1.00 0.00 C ATOM 8 OE1 GLN A 814 -11.771 -7.346 1.344 1.00 0.00 O ATOM 9 NE2 GLN A 814 -13.504 -8.676 1.218 1.00 0.00 N ATOM 0 HA GLN A 814 -8.395 -8.670 2.835 1.00 0.00 H new ATOM 0 HB2 GLN A 814 -10.011 -9.484 0.599 1.00 0.00 H new ATOM 0 HB3 GLN A 814 -9.492 -10.438 1.974 1.00 0.00 H new ATOM 0 HG2 GLN A 814 -11.902 -10.522 2.004 1.00 0.00 H new ATOM 0 HG3 GLN A 814 -11.458 -9.422 3.294 1.00 0.00 H new ATOM 0 HE21 GLN A 814 -13.920 -9.590 1.393 1.00 0.00 H new ATOM 0 HE22 GLN A 814 -14.056 -7.940 0.777 1.00 0.00 H new ATOM 17 N THR A 815 -9.575 -6.570 0.597 1.00 0.00 N ATOM 18 CA THR A 815 -9.219 -5.668 -0.484 1.00 0.00 C ATOM 19 C THR A 815 -8.404 -4.501 0.065 1.00 0.00 C ATOM 20 O THR A 815 -8.330 -4.306 1.288 1.00 0.00 O ATOM 21 CB THR A 815 -10.492 -5.149 -1.158 1.00 0.00 C ATOM 22 OG1 THR A 815 -11.320 -4.517 -0.183 1.00 0.00 O ATOM 23 CG2 THR A 815 -11.252 -6.321 -1.781 1.00 0.00 C ATOM 0 H THR A 815 -10.536 -6.471 0.925 1.00 0.00 H new ATOM 0 HA THR A 815 -8.618 -6.203 -1.220 1.00 0.00 H new ATOM 0 HB THR A 815 -10.226 -4.431 -1.934 1.00 0.00 H new ATOM 0 HG1 THR A 815 -12.135 -4.183 -0.613 1.00 0.00 H new ATOM 0 HG21 THR A 815 -12.159 -5.953 -2.261 1.00 0.00 H new ATOM 0 HG22 THR A 815 -10.621 -6.810 -2.523 1.00 0.00 H new ATOM 0 HG23 THR A 815 -11.518 -7.037 -1.003 1.00 0.00 H new ATOM 30 N VAL A 816 -7.762 -3.748 -0.817 1.00 0.00 N ATOM 31 CA VAL A 816 -6.956 -2.622 -0.380 1.00 0.00 C ATOM 32 C VAL A 816 -7.837 -1.574 0.310 1.00 0.00 C ATOM 33 O VAL A 816 -8.132 -0.518 -0.251 1.00 0.00 O ATOM 34 CB VAL A 816 -6.211 -1.998 -1.566 1.00 0.00 C ATOM 35 CG1 VAL A 816 -5.028 -2.889 -1.957 1.00 0.00 C ATOM 36 CG2 VAL A 816 -7.156 -1.854 -2.769 1.00 0.00 C ATOM 0 H VAL A 816 -7.784 -3.895 -1.826 1.00 0.00 H new ATOM 0 HA VAL A 816 -6.218 -2.983 0.336 1.00 0.00 H new ATOM 0 HB VAL A 816 -5.849 -1.012 -1.274 1.00 0.00 H new ATOM 0 HG11 VAL A 816 -4.500 -2.444 -2.800 1.00 0.00 H new ATOM 0 HG12 VAL A 816 -4.347 -2.982 -1.111 1.00 0.00 H new ATOM 0 HG13 VAL A 816 -5.394 -3.876 -2.239 1.00 0.00 H new ATOM 0 HG21 VAL A 816 -6.616 -1.410 -3.605 1.00 0.00 H new ATOM 0 HG22 VAL A 816 -7.529 -2.837 -3.059 1.00 0.00 H new ATOM 0 HG23 VAL A 816 -7.995 -1.213 -2.498 1.00 0.00 H new ATOM 46 N GLY A 817 -8.281 -1.900 1.508 1.00 0.00 N ATOM 47 CA GLY A 817 -9.149 -1.019 2.282 1.00 0.00 C ATOM 48 C GLY A 817 -9.069 -1.362 3.758 1.00 0.00 C ATOM 49 O GLY A 817 -8.304 -0.746 4.508 1.00 0.00 O ATOM 0 H GLY A 817 -8.054 -2.778 1.975 1.00 0.00 H new ATOM 0 HA2 GLY A 817 -8.856 0.019 2.127 1.00 0.00 H new ATOM 0 HA3 GLY A 817 -10.178 -1.115 1.935 1.00 0.00 H new ATOM 53 N GLN A 818 -9.814 -2.386 4.169 1.00 0.00 N ATOM 54 CA GLN A 818 -9.785 -2.824 5.556 1.00 0.00 C ATOM 55 C GLN A 818 -8.342 -3.052 5.980 1.00 0.00 C ATOM 56 O GLN A 818 -7.916 -2.619 7.051 1.00 0.00 O ATOM 57 CB GLN A 818 -10.638 -4.111 5.727 1.00 0.00 C ATOM 58 CG GLN A 818 -9.903 -5.170 6.578 1.00 0.00 C ATOM 59 CD GLN A 818 -8.982 -6.019 5.698 1.00 0.00 C ATOM 60 OE1 GLN A 818 -8.951 -5.850 4.473 1.00 0.00 O ATOM 61 NE2 GLN A 818 -8.229 -6.917 6.243 1.00 0.00 N ATOM 0 H GLN A 818 -10.438 -2.921 3.566 1.00 0.00 H new ATOM 0 HA GLN A 818 -10.216 -2.055 6.197 1.00 0.00 H new ATOM 0 HB2 GLN A 818 -11.588 -3.859 6.199 1.00 0.00 H new ATOM 0 HB3 GLN A 818 -10.870 -4.528 4.747 1.00 0.00 H new ATOM 0 HG2 GLN A 818 -9.320 -4.679 7.357 1.00 0.00 H new ATOM 0 HG3 GLN A 818 -10.629 -5.810 7.079 1.00 0.00 H new ATOM 0 HE21 GLN A 818 -8.253 -7.058 7.253 1.00 0.00 H new ATOM 0 HE22 GLN A 818 -7.611 -7.485 5.663 1.00 0.00 H new ATOM 70 N TRP A 819 -7.585 -3.690 5.111 1.00 0.00 N ATOM 71 CA TRP A 819 -6.174 -3.933 5.363 1.00 0.00 C ATOM 72 C TRP A 819 -5.491 -2.632 5.785 1.00 0.00 C ATOM 73 O TRP A 819 -4.905 -2.545 6.868 1.00 0.00 O ATOM 74 CB TRP A 819 -5.523 -4.485 4.089 1.00 0.00 C ATOM 75 CG TRP A 819 -4.055 -4.674 4.290 1.00 0.00 C ATOM 76 CD1 TRP A 819 -3.492 -5.521 5.181 1.00 0.00 C ATOM 77 CD2 TRP A 819 -2.959 -4.026 3.591 1.00 0.00 C ATOM 78 NE1 TRP A 819 -2.115 -5.431 5.069 1.00 0.00 N ATOM 79 CE2 TRP A 819 -1.742 -4.522 4.100 1.00 0.00 C ATOM 80 CE3 TRP A 819 -2.906 -3.060 2.569 1.00 0.00 C ATOM 81 CZ2 TRP A 819 -0.515 -4.082 3.614 1.00 0.00 C ATOM 82 CZ3 TRP A 819 -1.669 -2.613 2.077 1.00 0.00 C ATOM 83 CH2 TRP A 819 -0.476 -3.126 2.600 1.00 0.00 C ATOM 0 H TRP A 819 -7.923 -4.052 4.219 1.00 0.00 H new ATOM 0 HA TRP A 819 -6.064 -4.660 6.167 1.00 0.00 H new ATOM 0 HB2 TRP A 819 -5.984 -5.435 3.820 1.00 0.00 H new ATOM 0 HB3 TRP A 819 -5.697 -3.800 3.259 1.00 0.00 H new ATOM 0 HD1 TRP A 819 -4.028 -6.161 5.866 1.00 0.00 H new ATOM 0 HE1 TRP A 819 -1.458 -5.970 5.633 1.00 0.00 H new ATOM 0 HE3 TRP A 819 -3.822 -2.660 2.161 1.00 0.00 H new ATOM 0 HZ2 TRP A 819 0.403 -4.479 4.020 1.00 0.00 H new ATOM 0 HZ3 TRP A 819 -1.638 -1.871 1.293 1.00 0.00 H new ATOM 0 HH2 TRP A 819 0.474 -2.781 2.218 1.00 0.00 H new ATOM 89 N LEU A 820 -5.612 -1.616 4.942 1.00 0.00 N ATOM 90 CA LEU A 820 -5.035 -0.308 5.224 1.00 0.00 C ATOM 91 C LEU A 820 -5.519 0.215 6.568 1.00 0.00 C ATOM 92 O LEU A 820 -4.724 0.676 7.392 1.00 0.00 O ATOM 93 CB LEU A 820 -5.403 0.673 4.117 1.00 0.00 C ATOM 94 CG LEU A 820 -4.896 0.140 2.773 1.00 0.00 C ATOM 95 CD1 LEU A 820 -5.683 0.783 1.637 1.00 0.00 C ATOM 96 CD2 LEU A 820 -3.412 0.477 2.617 1.00 0.00 C ATOM 0 H LEU A 820 -6.107 -1.673 4.052 1.00 0.00 H new ATOM 0 HA LEU A 820 -3.951 -0.410 5.265 1.00 0.00 H new ATOM 0 HB2 LEU A 820 -6.484 0.809 4.082 1.00 0.00 H new ATOM 0 HB3 LEU A 820 -4.965 1.650 4.322 1.00 0.00 H new ATOM 0 HG LEU A 820 -5.030 -0.941 2.740 1.00 0.00 H new ATOM 0 HD11 LEU A 820 -5.320 0.402 0.682 1.00 0.00 H new ATOM 0 HD12 LEU A 820 -6.741 0.543 1.746 1.00 0.00 H new ATOM 0 HD13 LEU A 820 -5.551 1.865 1.670 1.00 0.00 H new ATOM 0 HD21 LEU A 820 -3.051 0.098 1.661 1.00 0.00 H new ATOM 0 HD22 LEU A 820 -3.279 1.558 2.652 1.00 0.00 H new ATOM 0 HD23 LEU A 820 -2.847 0.015 3.427 1.00 0.00 H new ATOM 108 N GLU A 821 -6.815 0.111 6.810 1.00 0.00 N ATOM 109 CA GLU A 821 -7.365 0.535 8.088 1.00 0.00 C ATOM 110 C GLU A 821 -6.712 -0.262 9.204 1.00 0.00 C ATOM 111 O GLU A 821 -6.310 0.290 10.232 1.00 0.00 O ATOM 112 CB GLU A 821 -8.880 0.325 8.121 1.00 0.00 C ATOM 113 CG GLU A 821 -9.552 1.242 7.099 1.00 0.00 C ATOM 114 CD GLU A 821 -11.040 1.283 7.354 1.00 0.00 C ATOM 115 OE1 GLU A 821 -11.679 0.278 7.137 1.00 0.00 O ATOM 116 OE2 GLU A 821 -11.525 2.319 7.764 1.00 0.00 O ATOM 0 H GLU A 821 -7.499 -0.258 6.149 1.00 0.00 H new ATOM 0 HA GLU A 821 -7.162 1.597 8.224 1.00 0.00 H new ATOM 0 HB2 GLU A 821 -9.117 -0.716 7.901 1.00 0.00 H new ATOM 0 HB3 GLU A 821 -9.264 0.535 9.119 1.00 0.00 H new ATOM 0 HG2 GLU A 821 -9.134 2.246 7.167 1.00 0.00 H new ATOM 0 HG3 GLU A 821 -9.356 0.882 6.089 1.00 0.00 H new ATOM 119 N SER A 822 -6.568 -1.558 8.974 1.00 0.00 N ATOM 120 CA SER A 822 -5.925 -2.436 9.940 1.00 0.00 C ATOM 121 C SER A 822 -4.559 -1.884 10.325 1.00 0.00 C ATOM 122 O SER A 822 -4.164 -1.938 11.491 1.00 0.00 O ATOM 123 CB SER A 822 -5.786 -3.842 9.359 1.00 0.00 C ATOM 124 OG SER A 822 -6.963 -4.155 8.606 1.00 0.00 O ATOM 0 H SER A 822 -6.888 -2.026 8.126 1.00 0.00 H new ATOM 0 HA SER A 822 -6.543 -2.488 10.836 1.00 0.00 H new ATOM 0 HB2 SER A 822 -4.904 -3.900 8.721 1.00 0.00 H new ATOM 0 HB3 SER A 822 -5.648 -4.568 10.160 1.00 0.00 H new ATOM 0 HG SER A 822 -6.975 -3.624 7.782 1.00 0.00 H new ATOM 130 N ILE A 823 -3.860 -1.313 9.352 1.00 0.00 N ATOM 131 CA ILE A 823 -2.561 -0.705 9.614 1.00 0.00 C ATOM 132 C ILE A 823 -2.714 0.799 9.855 1.00 0.00 C ATOM 133 O ILE A 823 -1.730 1.539 9.901 1.00 0.00 O ATOM 134 CB ILE A 823 -1.577 -0.980 8.462 1.00 0.00 C ATOM 135 CG1 ILE A 823 -2.211 -0.585 7.125 1.00 0.00 C ATOM 136 CG2 ILE A 823 -1.227 -2.474 8.432 1.00 0.00 C ATOM 137 CD1 ILE A 823 -1.258 -0.935 5.980 1.00 0.00 C ATOM 0 H ILE A 823 -4.168 -1.258 8.381 1.00 0.00 H new ATOM 0 HA ILE A 823 -2.149 -1.158 10.516 1.00 0.00 H new ATOM 0 HB ILE A 823 -0.673 -0.392 8.620 1.00 0.00 H new ATOM 0 HG12 ILE A 823 -3.160 -1.105 6.993 1.00 0.00 H new ATOM 0 HG13 ILE A 823 -2.429 0.483 7.116 1.00 0.00 H new ATOM 0 HG21 ILE A 823 -0.530 -2.668 7.616 1.00 0.00 H new ATOM 0 HG22 ILE A 823 -0.767 -2.759 9.378 1.00 0.00 H new ATOM 0 HG23 ILE A 823 -2.135 -3.057 8.280 1.00 0.00 H new ATOM 0 HD11 ILE A 823 -1.712 -0.653 5.030 1.00 0.00 H new ATOM 0 HD12 ILE A 823 -0.320 -0.395 6.109 1.00 0.00 H new ATOM 0 HD13 ILE A 823 -1.062 -2.007 5.984 1.00 0.00 H new ATOM 148 N GLY A 824 -3.953 1.230 10.056 1.00 0.00 N ATOM 149 CA GLY A 824 -4.248 2.629 10.350 1.00 0.00 C ATOM 150 C GLY A 824 -3.761 3.552 9.250 1.00 0.00 C ATOM 151 O GLY A 824 -3.225 4.627 9.523 1.00 0.00 O ATOM 0 H GLY A 824 -4.775 0.627 10.021 1.00 0.00 H new ATOM 0 HA2 GLY A 824 -5.323 2.754 10.480 1.00 0.00 H new ATOM 0 HA3 GLY A 824 -3.779 2.909 11.293 1.00 0.00 H new ATOM 155 N LEU A 825 -3.963 3.148 8.008 1.00 0.00 N ATOM 156 CA LEU A 825 -3.549 3.967 6.878 1.00 0.00 C ATOM 157 C LEU A 825 -4.750 4.348 6.012 1.00 0.00 C ATOM 158 O LEU A 825 -4.904 3.869 4.882 1.00 0.00 O ATOM 159 CB LEU A 825 -2.495 3.230 6.053 1.00 0.00 C ATOM 160 CG LEU A 825 -1.154 3.264 6.807 1.00 0.00 C ATOM 161 CD1 LEU A 825 -0.293 2.073 6.397 1.00 0.00 C ATOM 162 CD2 LEU A 825 -0.410 4.562 6.480 1.00 0.00 C ATOM 0 H LEU A 825 -4.407 2.265 7.756 1.00 0.00 H new ATOM 0 HA LEU A 825 -3.109 4.888 7.260 1.00 0.00 H new ATOM 0 HB2 LEU A 825 -2.804 2.199 5.882 1.00 0.00 H new ATOM 0 HB3 LEU A 825 -2.388 3.698 5.074 1.00 0.00 H new ATOM 0 HG LEU A 825 -1.351 3.215 7.878 1.00 0.00 H new ATOM 0 HD11 LEU A 825 0.654 2.106 6.936 1.00 0.00 H new ATOM 0 HD12 LEU A 825 -0.815 1.147 6.637 1.00 0.00 H new ATOM 0 HD13 LEU A 825 -0.102 2.114 5.325 1.00 0.00 H new ATOM 0 HD21 LEU A 825 0.539 4.582 7.016 1.00 0.00 H new ATOM 0 HD22 LEU A 825 -0.222 4.614 5.408 1.00 0.00 H new ATOM 0 HD23 LEU A 825 -1.016 5.415 6.784 1.00 0.00 H new ATOM 174 N PRO A 826 -5.603 5.201 6.525 1.00 0.00 N ATOM 175 CA PRO A 826 -6.820 5.667 5.796 1.00 0.00 C ATOM 176 C PRO A 826 -6.467 6.595 4.635 1.00 0.00 C ATOM 177 O PRO A 826 -5.346 7.105 4.557 1.00 0.00 O ATOM 178 CB PRO A 826 -7.616 6.418 6.865 1.00 0.00 C ATOM 179 CG PRO A 826 -6.600 6.872 7.859 1.00 0.00 C ATOM 180 CD PRO A 826 -5.498 5.815 7.864 1.00 0.00 C ATOM 0 HA PRO A 826 -7.372 4.841 5.348 1.00 0.00 H new ATOM 0 HB2 PRO A 826 -8.153 7.264 6.435 1.00 0.00 H new ATOM 0 HB3 PRO A 826 -8.360 5.771 7.329 1.00 0.00 H new ATOM 0 HG2 PRO A 826 -6.200 7.849 7.587 1.00 0.00 H new ATOM 0 HG3 PRO A 826 -7.044 6.974 8.849 1.00 0.00 H new ATOM 0 HD2 PRO A 826 -4.516 6.260 8.026 1.00 0.00 H new ATOM 0 HD3 PRO A 826 -5.650 5.081 8.655 1.00 0.00 H new ATOM 188 N GLN A 827 -7.433 6.817 3.750 1.00 0.00 N ATOM 189 CA GLN A 827 -7.251 7.695 2.590 1.00 0.00 C ATOM 190 C GLN A 827 -6.289 7.091 1.577 1.00 0.00 C ATOM 191 O GLN A 827 -6.075 7.654 0.498 1.00 0.00 O ATOM 192 CB GLN A 827 -6.748 9.082 3.022 1.00 0.00 C ATOM 193 CG GLN A 827 -7.668 9.649 4.107 1.00 0.00 C ATOM 194 CD GLN A 827 -7.128 10.983 4.594 1.00 0.00 C ATOM 195 OE1 GLN A 827 -7.178 11.978 3.866 1.00 0.00 O ATOM 196 NE2 GLN A 827 -6.617 11.071 5.782 1.00 0.00 N ATOM 0 H GLN A 827 -8.361 6.398 3.812 1.00 0.00 H new ATOM 0 HA GLN A 827 -8.226 7.804 2.115 1.00 0.00 H new ATOM 0 HB2 GLN A 827 -5.728 9.009 3.398 1.00 0.00 H new ATOM 0 HB3 GLN A 827 -6.724 9.754 2.164 1.00 0.00 H new ATOM 0 HG2 GLN A 827 -8.676 9.777 3.712 1.00 0.00 H new ATOM 0 HG3 GLN A 827 -7.738 8.949 4.939 1.00 0.00 H new ATOM 0 HE21 GLN A 827 -6.577 10.247 6.382 1.00 0.00 H new ATOM 0 HE22 GLN A 827 -6.255 11.964 6.117 1.00 0.00 H new ATOM 205 N TYR A 828 -5.712 5.945 1.907 1.00 0.00 N ATOM 206 CA TYR A 828 -4.775 5.301 1.002 1.00 0.00 C ATOM 207 C TYR A 828 -5.435 4.141 0.291 1.00 0.00 C ATOM 208 O TYR A 828 -4.856 3.554 -0.624 1.00 0.00 O ATOM 209 CB TYR A 828 -3.536 4.814 1.760 1.00 0.00 C ATOM 210 CG TYR A 828 -2.825 5.984 2.430 1.00 0.00 C ATOM 211 CD1 TYR A 828 -3.102 7.311 2.052 1.00 0.00 C ATOM 212 CD2 TYR A 828 -1.892 5.732 3.436 1.00 0.00 C ATOM 213 CE1 TYR A 828 -2.443 8.369 2.682 1.00 0.00 C ATOM 214 CE2 TYR A 828 -1.235 6.790 4.066 1.00 0.00 C ATOM 215 CZ TYR A 828 -1.510 8.111 3.690 1.00 0.00 C ATOM 216 OH TYR A 828 -0.862 9.157 4.308 1.00 0.00 O ATOM 0 H TYR A 828 -5.874 5.448 2.783 1.00 0.00 H new ATOM 0 HA TYR A 828 -4.463 6.036 0.260 1.00 0.00 H new ATOM 0 HB2 TYR A 828 -3.827 4.080 2.511 1.00 0.00 H new ATOM 0 HB3 TYR A 828 -2.855 4.313 1.072 1.00 0.00 H new ATOM 0 HD1 TYR A 828 -3.824 7.511 1.275 1.00 0.00 H new ATOM 0 HD2 TYR A 828 -1.677 4.715 3.728 1.00 0.00 H new ATOM 0 HE1 TYR A 828 -2.655 9.387 2.390 1.00 0.00 H new ATOM 0 HE2 TYR A 828 -0.514 6.590 4.844 1.00 0.00 H new ATOM 0 HH TYR A 828 -1.227 9.282 5.209 1.00 0.00 H new ATOM 222 N GLU A 829 -6.684 3.871 0.643 1.00 0.00 N ATOM 223 CA GLU A 829 -7.437 2.841 -0.044 1.00 0.00 C ATOM 224 C GLU A 829 -7.787 3.336 -1.428 1.00 0.00 C ATOM 225 O GLU A 829 -7.498 2.681 -2.428 1.00 0.00 O ATOM 226 CB GLU A 829 -8.707 2.444 0.750 1.00 0.00 C ATOM 227 CG GLU A 829 -9.728 3.600 0.795 1.00 0.00 C ATOM 228 CD GLU A 829 -9.116 4.826 1.434 1.00 0.00 C ATOM 229 OE1 GLU A 829 -8.805 4.767 2.605 1.00 0.00 O ATOM 230 OE2 GLU A 829 -8.955 5.805 0.738 1.00 0.00 O ATOM 0 H GLU A 829 -7.189 4.346 1.391 1.00 0.00 H new ATOM 0 HA GLU A 829 -6.826 1.942 -0.125 1.00 0.00 H new ATOM 0 HB2 GLU A 829 -9.166 1.569 0.290 1.00 0.00 H new ATOM 0 HB3 GLU A 829 -8.429 2.162 1.766 1.00 0.00 H new ATOM 0 HG2 GLU A 829 -10.061 3.838 -0.215 1.00 0.00 H new ATOM 0 HG3 GLU A 829 -10.610 3.292 1.357 1.00 0.00 H new ATOM 233 N ASN A 830 -8.330 4.546 -1.484 1.00 0.00 N ATOM 234 CA ASN A 830 -8.645 5.176 -2.750 1.00 0.00 C ATOM 235 C ASN A 830 -7.380 5.325 -3.564 1.00 0.00 C ATOM 236 O ASN A 830 -7.396 5.184 -4.779 1.00 0.00 O ATOM 237 CB ASN A 830 -9.281 6.548 -2.526 1.00 0.00 C ATOM 238 CG ASN A 830 -10.732 6.383 -2.105 1.00 0.00 C ATOM 239 OD1 ASN A 830 -11.638 6.489 -2.935 1.00 0.00 O ATOM 240 ND2 ASN A 830 -11.012 6.117 -0.869 1.00 0.00 N ATOM 0 H ASN A 830 -8.560 5.107 -0.664 1.00 0.00 H new ATOM 0 HA ASN A 830 -9.357 4.550 -3.288 1.00 0.00 H new ATOM 0 HB2 ASN A 830 -8.730 7.093 -1.759 1.00 0.00 H new ATOM 0 HB3 ASN A 830 -9.223 7.139 -3.440 1.00 0.00 H new ATOM 0 HD21 ASN A 830 -11.983 5.995 -0.581 1.00 0.00 H new ATOM 0 HD22 ASN A 830 -10.262 6.030 -0.184 1.00 0.00 H new ATOM 247 N HIS A 831 -6.272 5.574 -2.875 1.00 0.00 N ATOM 248 CA HIS A 831 -4.981 5.702 -3.537 1.00 0.00 C ATOM 249 C HIS A 831 -4.681 4.437 -4.328 1.00 0.00 C ATOM 250 O HIS A 831 -4.491 4.478 -5.545 1.00 0.00 O ATOM 251 CB HIS A 831 -3.872 5.930 -2.501 1.00 0.00 C ATOM 252 CG HIS A 831 -3.714 7.400 -2.225 1.00 0.00 C ATOM 253 ND1 HIS A 831 -4.539 8.091 -1.342 1.00 0.00 N ATOM 254 CD2 HIS A 831 -2.822 8.323 -2.702 1.00 0.00 C ATOM 255 CE1 HIS A 831 -4.121 9.369 -1.322 1.00 0.00 C ATOM 256 NE2 HIS A 831 -3.079 9.564 -2.133 1.00 0.00 N ATOM 0 H HIS A 831 -6.242 5.691 -1.862 1.00 0.00 H new ATOM 0 HA HIS A 831 -5.018 6.556 -4.213 1.00 0.00 H new ATOM 0 HB2 HIS A 831 -4.113 5.403 -1.578 1.00 0.00 H new ATOM 0 HB3 HIS A 831 -2.932 5.518 -2.867 1.00 0.00 H new ATOM 0 HD1 HIS A 831 -5.316 7.701 -0.809 1.00 0.00 H new ATOM 0 HD2 HIS A 831 -2.036 8.117 -3.414 1.00 0.00 H new ATOM 0 HE1 HIS A 831 -4.574 10.144 -0.722 1.00 0.00 H new ATOM 261 N LEU A 832 -4.665 3.306 -3.632 1.00 0.00 N ATOM 262 CA LEU A 832 -4.410 2.032 -4.269 1.00 0.00 C ATOM 263 C LEU A 832 -5.525 1.705 -5.252 1.00 0.00 C ATOM 264 O LEU A 832 -5.266 1.286 -6.385 1.00 0.00 O ATOM 265 CB LEU A 832 -4.290 0.936 -3.214 1.00 0.00 C ATOM 266 CG LEU A 832 -3.065 1.217 -2.324 1.00 0.00 C ATOM 267 CD1 LEU A 832 -3.366 0.815 -0.883 1.00 0.00 C ATOM 268 CD2 LEU A 832 -1.866 0.415 -2.832 1.00 0.00 C ATOM 0 H LEU A 832 -4.826 3.252 -2.626 1.00 0.00 H new ATOM 0 HA LEU A 832 -3.471 2.092 -4.819 1.00 0.00 H new ATOM 0 HB2 LEU A 832 -5.194 0.900 -2.607 1.00 0.00 H new ATOM 0 HB3 LEU A 832 -4.189 -0.037 -3.694 1.00 0.00 H new ATOM 0 HG LEU A 832 -2.836 2.282 -2.362 1.00 0.00 H new ATOM 0 HD11 LEU A 832 -2.495 1.017 -0.259 1.00 0.00 H new ATOM 0 HD12 LEU A 832 -4.216 1.389 -0.515 1.00 0.00 H new ATOM 0 HD13 LEU A 832 -3.602 -0.248 -0.844 1.00 0.00 H new ATOM 0 HD21 LEU A 832 -1.000 0.615 -2.201 1.00 0.00 H new ATOM 0 HD22 LEU A 832 -2.100 -0.649 -2.800 1.00 0.00 H new ATOM 0 HD23 LEU A 832 -1.642 0.706 -3.858 1.00 0.00 H new ATOM 280 N MET A 833 -6.765 1.945 -4.829 1.00 0.00 N ATOM 281 CA MET A 833 -7.914 1.720 -5.695 1.00 0.00 C ATOM 282 C MET A 833 -7.753 2.531 -6.970 1.00 0.00 C ATOM 283 O MET A 833 -7.814 1.991 -8.075 1.00 0.00 O ATOM 284 CB MET A 833 -9.218 2.122 -4.981 1.00 0.00 C ATOM 285 CG MET A 833 -10.242 0.984 -5.076 1.00 0.00 C ATOM 286 SD MET A 833 -10.283 0.073 -3.508 1.00 0.00 S ATOM 287 CE MET A 833 -11.203 1.302 -2.546 1.00 0.00 C ATOM 0 H MET A 833 -6.996 2.293 -3.898 1.00 0.00 H new ATOM 0 HA MET A 833 -7.968 0.659 -5.940 1.00 0.00 H new ATOM 0 HB2 MET A 833 -9.014 2.352 -3.935 1.00 0.00 H new ATOM 0 HB3 MET A 833 -9.625 3.027 -5.432 1.00 0.00 H new ATOM 0 HG2 MET A 833 -11.230 1.387 -5.300 1.00 0.00 H new ATOM 0 HG3 MET A 833 -9.979 0.312 -5.893 1.00 0.00 H new ATOM 0 HE1 MET A 833 -10.586 1.652 -1.718 1.00 0.00 H new ATOM 0 HE2 MET A 833 -11.464 2.145 -3.186 1.00 0.00 H new ATOM 0 HE3 MET A 833 -12.114 0.849 -2.153 1.00 0.00 H new ATOM 297 N ALA A 834 -7.502 3.824 -6.808 1.00 0.00 N ATOM 298 CA ALA A 834 -7.279 4.703 -7.945 1.00 0.00 C ATOM 299 C ALA A 834 -6.101 4.194 -8.746 1.00 0.00 C ATOM 300 O ALA A 834 -6.150 4.120 -9.973 1.00 0.00 O ATOM 301 CB ALA A 834 -7.006 6.135 -7.471 1.00 0.00 C ATOM 0 H ALA A 834 -7.448 4.286 -5.900 1.00 0.00 H new ATOM 0 HA ALA A 834 -8.172 4.710 -8.569 1.00 0.00 H new ATOM 0 HB1 ALA A 834 -6.841 6.779 -8.335 1.00 0.00 H new ATOM 0 HB2 ALA A 834 -7.862 6.500 -6.904 1.00 0.00 H new ATOM 0 HB3 ALA A 834 -6.120 6.146 -6.837 1.00 0.00 H new ATOM 307 N ASN A 835 -5.056 3.790 -8.038 1.00 0.00 N ATOM 308 CA ASN A 835 -3.879 3.225 -8.682 1.00 0.00 C ATOM 309 C ASN A 835 -4.223 1.879 -9.303 1.00 0.00 C ATOM 310 O ASN A 835 -3.378 1.236 -9.925 1.00 0.00 O ATOM 311 CB ASN A 835 -2.746 3.055 -7.665 1.00 0.00 C ATOM 312 CG ASN A 835 -1.458 2.654 -8.379 1.00 0.00 C ATOM 313 OD1 ASN A 835 -1.108 1.474 -8.414 1.00 0.00 O ATOM 314 ND2 ASN A 835 -0.731 3.568 -8.952 1.00 0.00 N ATOM 0 H ASN A 835 -4.999 3.843 -7.021 1.00 0.00 H new ATOM 0 HA ASN A 835 -3.548 3.907 -9.466 1.00 0.00 H new ATOM 0 HB2 ASN A 835 -2.594 3.986 -7.119 1.00 0.00 H new ATOM 0 HB3 ASN A 835 -3.016 2.296 -6.931 1.00 0.00 H new ATOM 0 HD21 ASN A 835 0.131 3.308 -9.432 1.00 0.00 H new ATOM 0 HD22 ASN A 835 -1.023 4.545 -8.922 1.00 0.00 H new ATOM 321 N GLY A 836 -5.472 1.460 -9.129 1.00 0.00 N ATOM 322 CA GLY A 836 -5.935 0.195 -9.668 1.00 0.00 C ATOM 323 C GLY A 836 -5.110 -0.950 -9.126 1.00 0.00 C ATOM 324 O GLY A 836 -4.983 -1.993 -9.770 1.00 0.00 O ATOM 0 H GLY A 836 -6.181 1.984 -8.616 1.00 0.00 H new ATOM 0 HA2 GLY A 836 -6.984 0.047 -9.412 1.00 0.00 H new ATOM 0 HA3 GLY A 836 -5.872 0.212 -10.756 1.00 0.00 H new ATOM 328 N PHE A 837 -4.548 -0.758 -7.939 1.00 0.00 N ATOM 329 CA PHE A 837 -3.730 -1.788 -7.313 1.00 0.00 C ATOM 330 C PHE A 837 -4.491 -2.455 -6.181 1.00 0.00 C ATOM 331 O PHE A 837 -4.531 -1.942 -5.064 1.00 0.00 O ATOM 332 CB PHE A 837 -2.420 -1.184 -6.773 1.00 0.00 C ATOM 333 CG PHE A 837 -1.247 -2.106 -7.079 1.00 0.00 C ATOM 334 CD1 PHE A 837 -1.425 -3.501 -7.115 1.00 0.00 C ATOM 335 CD2 PHE A 837 0.022 -1.561 -7.325 1.00 0.00 C ATOM 336 CE1 PHE A 837 -0.338 -4.341 -7.394 1.00 0.00 C ATOM 337 CE2 PHE A 837 1.107 -2.403 -7.604 1.00 0.00 C ATOM 338 CZ PHE A 837 0.927 -3.791 -7.638 1.00 0.00 C ATOM 0 H PHE A 837 -4.643 0.098 -7.393 1.00 0.00 H new ATOM 0 HA PHE A 837 -3.489 -2.536 -8.068 1.00 0.00 H new ATOM 0 HB2 PHE A 837 -2.250 -0.206 -7.223 1.00 0.00 H new ATOM 0 HB3 PHE A 837 -2.499 -1.030 -5.697 1.00 0.00 H new ATOM 0 HD1 PHE A 837 -2.400 -3.925 -6.927 1.00 0.00 H new ATOM 0 HD2 PHE A 837 0.163 -0.491 -7.299 1.00 0.00 H new ATOM 0 HE1 PHE A 837 -0.476 -5.412 -7.421 1.00 0.00 H new ATOM 0 HE2 PHE A 837 2.083 -1.981 -7.793 1.00 0.00 H new ATOM 0 HZ PHE A 837 1.764 -4.438 -7.853 1.00 0.00 H new ATOM 344 N ASP A 838 -5.081 -3.605 -6.469 1.00 0.00 N ATOM 345 CA ASP A 838 -5.821 -4.356 -5.460 1.00 0.00 C ATOM 346 C ASP A 838 -5.071 -5.620 -5.097 1.00 0.00 C ATOM 347 O ASP A 838 -4.025 -5.919 -5.681 1.00 0.00 O ATOM 348 CB ASP A 838 -7.225 -4.714 -5.961 1.00 0.00 C ATOM 349 CG ASP A 838 -8.212 -4.738 -4.798 1.00 0.00 C ATOM 350 OD1 ASP A 838 -7.840 -5.187 -3.723 1.00 0.00 O ATOM 351 OD2 ASP A 838 -9.329 -4.311 -4.999 1.00 0.00 O ATOM 0 H ASP A 838 -5.063 -4.040 -7.391 1.00 0.00 H new ATOM 0 HA ASP A 838 -5.919 -3.727 -4.575 1.00 0.00 H new ATOM 0 HB2 ASP A 838 -7.549 -3.988 -6.707 1.00 0.00 H new ATOM 0 HB3 ASP A 838 -7.206 -5.687 -6.451 1.00 0.00 H new ATOM 354 N ASN A 839 -5.607 -6.353 -4.138 1.00 0.00 N ATOM 355 CA ASN A 839 -4.997 -7.601 -3.677 1.00 0.00 C ATOM 356 C ASN A 839 -3.715 -7.319 -2.919 1.00 0.00 C ATOM 357 O ASN A 839 -2.606 -7.424 -3.466 1.00 0.00 O ATOM 358 CB ASN A 839 -4.721 -8.548 -4.844 1.00 0.00 C ATOM 359 CG ASN A 839 -4.437 -9.949 -4.316 1.00 0.00 C ATOM 360 OD1 ASN A 839 -3.714 -10.108 -3.327 1.00 0.00 O ATOM 361 ND2 ASN A 839 -4.953 -10.977 -4.915 1.00 0.00 N ATOM 0 H ASN A 839 -6.472 -6.108 -3.655 1.00 0.00 H new ATOM 0 HA ASN A 839 -5.705 -8.087 -3.005 1.00 0.00 H new ATOM 0 HB2 ASN A 839 -5.578 -8.570 -5.517 1.00 0.00 H new ATOM 0 HB3 ASN A 839 -3.870 -8.188 -5.423 1.00 0.00 H new ATOM 0 HD21 ASN A 839 -4.762 -11.918 -4.570 1.00 0.00 H new ATOM 0 HD22 ASN A 839 -5.550 -10.845 -5.732 1.00 0.00 H new ATOM 368 N VAL A 840 -3.868 -6.950 -1.660 1.00 0.00 N ATOM 369 CA VAL A 840 -2.735 -6.636 -0.817 1.00 0.00 C ATOM 370 C VAL A 840 -1.711 -7.773 -0.836 1.00 0.00 C ATOM 371 O VAL A 840 -0.499 -7.531 -0.840 1.00 0.00 O ATOM 372 CB VAL A 840 -3.210 -6.340 0.613 1.00 0.00 C ATOM 373 CG1 VAL A 840 -4.050 -5.061 0.606 1.00 0.00 C ATOM 374 CG2 VAL A 840 -4.075 -7.496 1.131 1.00 0.00 C ATOM 0 H VAL A 840 -4.773 -6.861 -1.199 1.00 0.00 H new ATOM 0 HA VAL A 840 -2.243 -5.745 -1.207 1.00 0.00 H new ATOM 0 HB VAL A 840 -2.341 -6.220 1.260 1.00 0.00 H new ATOM 0 HG11 VAL A 840 -4.391 -4.844 1.618 1.00 0.00 H new ATOM 0 HG12 VAL A 840 -3.445 -4.231 0.241 1.00 0.00 H new ATOM 0 HG13 VAL A 840 -4.913 -5.196 -0.046 1.00 0.00 H new ATOM 0 HG21 VAL A 840 -4.407 -7.276 2.146 1.00 0.00 H new ATOM 0 HG22 VAL A 840 -4.944 -7.619 0.484 1.00 0.00 H new ATOM 0 HG23 VAL A 840 -3.490 -8.416 1.132 1.00 0.00 H new ATOM 384 N GLN A 841 -2.200 -9.010 -0.912 1.00 0.00 N ATOM 385 CA GLN A 841 -1.310 -10.164 -0.994 1.00 0.00 C ATOM 386 C GLN A 841 -0.490 -10.072 -2.263 1.00 0.00 C ATOM 387 O GLN A 841 0.747 -10.030 -2.227 1.00 0.00 O ATOM 388 CB GLN A 841 -2.107 -11.478 -0.998 1.00 0.00 C ATOM 389 CG GLN A 841 -3.315 -11.375 -0.062 1.00 0.00 C ATOM 390 CD GLN A 841 -3.874 -12.768 0.211 1.00 0.00 C ATOM 391 OE1 GLN A 841 -3.625 -13.703 -0.561 1.00 0.00 O ATOM 392 NE2 GLN A 841 -4.611 -12.968 1.259 1.00 0.00 N ATOM 0 H GLN A 841 -3.195 -9.236 -0.918 1.00 0.00 H new ATOM 0 HA GLN A 841 -0.657 -10.160 -0.121 1.00 0.00 H new ATOM 0 HB2 GLN A 841 -2.442 -11.704 -2.010 1.00 0.00 H new ATOM 0 HB3 GLN A 841 -1.465 -12.301 -0.684 1.00 0.00 H new ATOM 0 HG2 GLN A 841 -3.022 -10.900 0.874 1.00 0.00 H new ATOM 0 HG3 GLN A 841 -4.083 -10.746 -0.512 1.00 0.00 H new ATOM 0 HE21 GLN A 841 -4.815 -12.196 1.894 1.00 0.00 H new ATOM 0 HE22 GLN A 841 -4.987 -13.897 1.448 1.00 0.00 H new ATOM 401 N PHE A 842 -1.185 -9.996 -3.387 1.00 0.00 N ATOM 402 CA PHE A 842 -0.525 -9.862 -4.667 1.00 0.00 C ATOM 403 C PHE A 842 0.408 -8.668 -4.631 1.00 0.00 C ATOM 404 O PHE A 842 1.556 -8.760 -5.052 1.00 0.00 O ATOM 405 CB PHE A 842 -1.560 -9.688 -5.787 1.00 0.00 C ATOM 406 CG PHE A 842 -0.977 -10.136 -7.110 1.00 0.00 C ATOM 407 CD1 PHE A 842 -0.510 -11.448 -7.263 1.00 0.00 C ATOM 408 CD2 PHE A 842 -0.909 -9.241 -8.185 1.00 0.00 C ATOM 409 CE1 PHE A 842 0.023 -11.863 -8.487 1.00 0.00 C ATOM 410 CE2 PHE A 842 -0.376 -9.659 -9.409 1.00 0.00 C ATOM 411 CZ PHE A 842 0.090 -10.968 -9.561 1.00 0.00 C ATOM 0 H PHE A 842 -2.203 -10.025 -3.435 1.00 0.00 H new ATOM 0 HA PHE A 842 0.051 -10.766 -4.867 1.00 0.00 H new ATOM 0 HB2 PHE A 842 -2.454 -10.269 -5.560 1.00 0.00 H new ATOM 0 HB3 PHE A 842 -1.866 -8.644 -5.851 1.00 0.00 H new ATOM 0 HD1 PHE A 842 -0.562 -12.139 -6.435 1.00 0.00 H new ATOM 0 HD2 PHE A 842 -1.268 -8.229 -8.069 1.00 0.00 H new ATOM 0 HE1 PHE A 842 0.383 -12.874 -8.604 1.00 0.00 H new ATOM 0 HE2 PHE A 842 -0.324 -8.969 -10.238 1.00 0.00 H new ATOM 0 HZ PHE A 842 0.502 -11.289 -10.507 1.00 0.00 H new ATOM 417 N MET A 843 -0.089 -7.555 -4.095 1.00 0.00 N ATOM 418 CA MET A 843 0.713 -6.339 -3.983 1.00 0.00 C ATOM 419 C MET A 843 2.003 -6.618 -3.228 1.00 0.00 C ATOM 420 O MET A 843 3.103 -6.400 -3.747 1.00 0.00 O ATOM 421 CB MET A 843 -0.080 -5.256 -3.238 1.00 0.00 C ATOM 422 CG MET A 843 -0.670 -4.259 -4.234 1.00 0.00 C ATOM 423 SD MET A 843 -1.262 -2.802 -3.340 1.00 0.00 S ATOM 424 CE MET A 843 0.347 -2.000 -3.107 1.00 0.00 C ATOM 0 H MET A 843 -1.039 -7.470 -3.733 1.00 0.00 H new ATOM 0 HA MET A 843 0.954 -5.994 -4.989 1.00 0.00 H new ATOM 0 HB2 MET A 843 -0.878 -5.715 -2.655 1.00 0.00 H new ATOM 0 HB3 MET A 843 0.571 -4.737 -2.534 1.00 0.00 H new ATOM 0 HG2 MET A 843 0.084 -3.969 -4.966 1.00 0.00 H new ATOM 0 HG3 MET A 843 -1.490 -4.720 -4.785 1.00 0.00 H new ATOM 0 HE1 MET A 843 0.482 -1.754 -2.054 1.00 0.00 H new ATOM 0 HE2 MET A 843 1.140 -2.676 -3.426 1.00 0.00 H new ATOM 0 HE3 MET A 843 0.388 -1.087 -3.701 1.00 0.00 H new ATOM 434 N GLY A 844 1.866 -7.124 -2.010 1.00 0.00 N ATOM 435 CA GLY A 844 3.024 -7.439 -1.190 1.00 0.00 C ATOM 436 C GLY A 844 3.926 -8.411 -1.907 1.00 0.00 C ATOM 437 O GLY A 844 5.146 -8.379 -1.751 1.00 0.00 O ATOM 0 H GLY A 844 0.967 -7.324 -1.571 1.00 0.00 H new ATOM 0 HA2 GLY A 844 3.573 -6.526 -0.959 1.00 0.00 H new ATOM 0 HA3 GLY A 844 2.700 -7.866 -0.241 1.00 0.00 H new ATOM 441 N SER A 845 3.324 -9.267 -2.703 1.00 0.00 N ATOM 442 CA SER A 845 4.068 -10.256 -3.453 1.00 0.00 C ATOM 443 C SER A 845 4.328 -9.785 -4.879 1.00 0.00 C ATOM 444 O SER A 845 4.560 -10.601 -5.781 1.00 0.00 O ATOM 445 CB SER A 845 3.301 -11.568 -3.471 1.00 0.00 C ATOM 446 OG SER A 845 2.503 -11.662 -2.288 1.00 0.00 O ATOM 0 H SER A 845 2.315 -9.298 -2.848 1.00 0.00 H new ATOM 0 HA SER A 845 5.032 -10.403 -2.965 1.00 0.00 H new ATOM 0 HB2 SER A 845 2.668 -11.621 -4.357 1.00 0.00 H new ATOM 0 HB3 SER A 845 3.994 -12.408 -3.524 1.00 0.00 H new ATOM 0 HG SER A 845 1.608 -11.306 -2.468 1.00 0.00 H new ATOM 452 N ASN A 846 4.284 -8.479 -5.096 1.00 0.00 N ATOM 453 CA ASN A 846 4.522 -7.944 -6.437 1.00 0.00 C ATOM 454 C ASN A 846 5.544 -6.836 -6.421 1.00 0.00 C ATOM 455 O ASN A 846 6.541 -6.904 -7.135 1.00 0.00 O ATOM 456 CB ASN A 846 3.223 -7.427 -7.055 1.00 0.00 C ATOM 457 CG ASN A 846 2.622 -8.498 -7.949 1.00 0.00 C ATOM 458 OD1 ASN A 846 2.886 -8.526 -9.150 1.00 0.00 O ATOM 459 ND2 ASN A 846 1.843 -9.390 -7.435 1.00 0.00 N ATOM 0 H ASN A 846 4.090 -7.779 -4.380 1.00 0.00 H new ATOM 0 HA ASN A 846 4.909 -8.763 -7.042 1.00 0.00 H new ATOM 0 HB2 ASN A 846 2.517 -7.157 -6.270 1.00 0.00 H new ATOM 0 HB3 ASN A 846 3.418 -6.524 -7.633 1.00 0.00 H new ATOM 0 HD21 ASN A 846 1.445 -10.120 -8.025 1.00 0.00 H new ATOM 0 HD22 ASN A 846 1.626 -9.364 -6.439 1.00 0.00 H new ATOM 466 N VAL A 847 5.303 -5.812 -5.624 1.00 0.00 N ATOM 467 CA VAL A 847 6.229 -4.697 -5.555 1.00 0.00 C ATOM 468 C VAL A 847 6.132 -3.978 -4.217 1.00 0.00 C ATOM 469 O VAL A 847 5.051 -3.549 -3.810 1.00 0.00 O ATOM 470 CB VAL A 847 5.970 -3.719 -6.718 1.00 0.00 C ATOM 471 CG1 VAL A 847 4.570 -3.106 -6.592 1.00 0.00 C ATOM 472 CG2 VAL A 847 7.021 -2.603 -6.703 1.00 0.00 C ATOM 0 H VAL A 847 4.484 -5.729 -5.022 1.00 0.00 H new ATOM 0 HA VAL A 847 7.241 -5.091 -5.645 1.00 0.00 H new ATOM 0 HB VAL A 847 6.036 -4.267 -7.658 1.00 0.00 H new ATOM 0 HG11 VAL A 847 4.399 -2.417 -7.419 1.00 0.00 H new ATOM 0 HG12 VAL A 847 3.822 -3.898 -6.619 1.00 0.00 H new ATOM 0 HG13 VAL A 847 4.493 -2.566 -5.648 1.00 0.00 H new ATOM 0 HG21 VAL A 847 6.833 -1.915 -7.527 1.00 0.00 H new ATOM 0 HG22 VAL A 847 6.964 -2.062 -5.758 1.00 0.00 H new ATOM 0 HG23 VAL A 847 8.015 -3.037 -6.813 1.00 0.00 H new ATOM 482 N MET A 848 7.266 -3.818 -3.557 1.00 0.00 N ATOM 483 CA MET A 848 7.312 -3.086 -2.305 1.00 0.00 C ATOM 484 C MET A 848 8.574 -2.243 -2.235 1.00 0.00 C ATOM 485 O MET A 848 9.663 -2.761 -1.948 1.00 0.00 O ATOM 486 CB MET A 848 7.247 -4.045 -1.104 1.00 0.00 C ATOM 487 CG MET A 848 8.009 -5.338 -1.419 1.00 0.00 C ATOM 488 SD MET A 848 8.232 -6.286 0.107 1.00 0.00 S ATOM 489 CE MET A 848 6.486 -6.663 0.406 1.00 0.00 C ATOM 0 H MET A 848 8.166 -4.185 -3.867 1.00 0.00 H new ATOM 0 HA MET A 848 6.444 -2.428 -2.264 1.00 0.00 H new ATOM 0 HB2 MET A 848 7.676 -3.567 -0.223 1.00 0.00 H new ATOM 0 HB3 MET A 848 6.208 -4.275 -0.868 1.00 0.00 H new ATOM 0 HG2 MET A 848 7.459 -5.929 -2.151 1.00 0.00 H new ATOM 0 HG3 MET A 848 8.978 -5.105 -1.861 1.00 0.00 H new ATOM 0 HE1 MET A 848 6.384 -7.709 0.697 1.00 0.00 H new ATOM 0 HE2 MET A 848 6.108 -6.026 1.205 1.00 0.00 H new ATOM 0 HE3 MET A 848 5.914 -6.482 -0.504 1.00 0.00 H new ATOM 499 N GLU A 849 8.434 -0.956 -2.492 1.00 0.00 N ATOM 500 CA GLU A 849 9.559 -0.038 -2.459 1.00 0.00 C ATOM 501 C GLU A 849 9.072 1.392 -2.258 1.00 0.00 C ATOM 502 O GLU A 849 7.894 1.631 -1.983 1.00 0.00 O ATOM 503 CB GLU A 849 10.362 -0.134 -3.767 1.00 0.00 C ATOM 504 CG GLU A 849 11.355 -1.296 -3.687 1.00 0.00 C ATOM 505 CD GLU A 849 12.504 -1.058 -4.639 1.00 0.00 C ATOM 506 OE1 GLU A 849 12.301 -1.195 -5.821 1.00 0.00 O ATOM 507 OE2 GLU A 849 13.570 -0.738 -4.178 1.00 0.00 O ATOM 0 H GLU A 849 7.543 -0.519 -2.728 1.00 0.00 H new ATOM 0 HA GLU A 849 10.203 -0.313 -1.624 1.00 0.00 H new ATOM 0 HB2 GLU A 849 9.685 -0.280 -4.609 1.00 0.00 H new ATOM 0 HB3 GLU A 849 10.896 0.800 -3.945 1.00 0.00 H new ATOM 0 HG2 GLU A 849 11.730 -1.396 -2.668 1.00 0.00 H new ATOM 0 HG3 GLU A 849 10.854 -2.232 -3.935 1.00 0.00 H new ATOM 510 N ASP A 850 9.985 2.334 -2.367 1.00 0.00 N ATOM 511 CA ASP A 850 9.658 3.740 -2.207 1.00 0.00 C ATOM 512 C ASP A 850 8.899 4.264 -3.411 1.00 0.00 C ATOM 513 O ASP A 850 7.825 4.860 -3.277 1.00 0.00 O ATOM 514 CB ASP A 850 10.933 4.565 -1.991 1.00 0.00 C ATOM 515 CG ASP A 850 11.851 4.447 -3.199 1.00 0.00 C ATOM 516 OD1 ASP A 850 12.003 3.351 -3.701 1.00 0.00 O ATOM 517 OD2 ASP A 850 12.397 5.451 -3.599 1.00 0.00 O ATOM 0 H ASP A 850 10.968 2.152 -2.567 1.00 0.00 H new ATOM 0 HA ASP A 850 9.019 3.837 -1.329 1.00 0.00 H new ATOM 0 HB2 ASP A 850 10.674 5.610 -1.824 1.00 0.00 H new ATOM 0 HB3 ASP A 850 11.451 4.218 -1.097 1.00 0.00 H new ATOM 520 N GLN A 851 9.494 4.084 -4.576 1.00 0.00 N ATOM 521 CA GLN A 851 8.930 4.583 -5.827 1.00 0.00 C ATOM 522 C GLN A 851 7.456 4.223 -5.971 1.00 0.00 C ATOM 523 O GLN A 851 6.620 5.096 -6.194 1.00 0.00 O ATOM 524 CB GLN A 851 9.720 4.033 -7.025 1.00 0.00 C ATOM 525 CG GLN A 851 11.192 3.853 -6.638 1.00 0.00 C ATOM 526 CD GLN A 851 12.033 3.622 -7.882 1.00 0.00 C ATOM 527 OE1 GLN A 851 12.334 2.475 -8.224 1.00 0.00 O ATOM 528 NE2 GLN A 851 12.431 4.635 -8.583 1.00 0.00 N ATOM 0 H GLN A 851 10.379 3.590 -4.687 1.00 0.00 H new ATOM 0 HA GLN A 851 9.008 5.670 -5.807 1.00 0.00 H new ATOM 0 HB2 GLN A 851 9.299 3.079 -7.343 1.00 0.00 H new ATOM 0 HB3 GLN A 851 9.638 4.716 -7.871 1.00 0.00 H new ATOM 0 HG2 GLN A 851 11.548 4.736 -6.108 1.00 0.00 H new ATOM 0 HG3 GLN A 851 11.297 3.009 -5.957 1.00 0.00 H new ATOM 0 HE21 GLN A 851 12.181 5.582 -8.298 1.00 0.00 H new ATOM 0 HE22 GLN A 851 12.995 4.486 -9.420 1.00 0.00 H new ATOM 537 N ASP A 852 7.142 2.941 -5.860 1.00 0.00 N ATOM 538 CA ASP A 852 5.759 2.486 -6.015 1.00 0.00 C ATOM 539 C ASP A 852 4.855 3.177 -5.021 1.00 0.00 C ATOM 540 O ASP A 852 3.839 3.772 -5.399 1.00 0.00 O ATOM 541 CB ASP A 852 5.646 0.960 -5.853 1.00 0.00 C ATOM 542 CG ASP A 852 6.867 0.410 -5.158 1.00 0.00 C ATOM 543 OD1 ASP A 852 7.939 0.497 -5.736 1.00 0.00 O ATOM 544 OD2 ASP A 852 6.725 -0.084 -4.061 1.00 0.00 O ATOM 0 H ASP A 852 7.815 2.200 -5.665 1.00 0.00 H new ATOM 0 HA ASP A 852 5.442 2.746 -7.025 1.00 0.00 H new ATOM 0 HB2 ASP A 852 4.752 0.715 -5.279 1.00 0.00 H new ATOM 0 HB3 ASP A 852 5.535 0.492 -6.831 1.00 0.00 H new ATOM 547 N LEU A 853 5.221 3.111 -3.752 1.00 0.00 N ATOM 548 CA LEU A 853 4.432 3.752 -2.712 1.00 0.00 C ATOM 549 C LEU A 853 4.290 5.231 -3.014 1.00 0.00 C ATOM 550 O LEU A 853 3.208 5.806 -2.878 1.00 0.00 O ATOM 551 CB LEU A 853 5.090 3.560 -1.347 1.00 0.00 C ATOM 552 CG LEU A 853 4.813 2.140 -0.837 1.00 0.00 C ATOM 553 CD1 LEU A 853 5.711 1.844 0.362 1.00 0.00 C ATOM 554 CD2 LEU A 853 3.339 2.016 -0.417 1.00 0.00 C ATOM 0 H LEU A 853 6.053 2.624 -3.418 1.00 0.00 H new ATOM 0 HA LEU A 853 3.444 3.293 -2.689 1.00 0.00 H new ATOM 0 HB2 LEU A 853 6.164 3.727 -1.423 1.00 0.00 H new ATOM 0 HB3 LEU A 853 4.703 4.293 -0.639 1.00 0.00 H new ATOM 0 HG LEU A 853 5.021 1.426 -1.633 1.00 0.00 H new ATOM 0 HD11 LEU A 853 5.514 0.835 0.724 1.00 0.00 H new ATOM 0 HD12 LEU A 853 6.756 1.924 0.063 1.00 0.00 H new ATOM 0 HD13 LEU A 853 5.505 2.561 1.157 1.00 0.00 H new ATOM 0 HD21 LEU A 853 3.147 1.006 -0.056 1.00 0.00 H new ATOM 0 HD22 LEU A 853 3.125 2.732 0.377 1.00 0.00 H new ATOM 0 HD23 LEU A 853 2.698 2.222 -1.274 1.00 0.00 H new ATOM 566 N LEU A 854 5.374 5.836 -3.468 1.00 0.00 N ATOM 567 CA LEU A 854 5.346 7.243 -3.845 1.00 0.00 C ATOM 568 C LEU A 854 4.432 7.431 -5.046 1.00 0.00 C ATOM 569 O LEU A 854 3.580 8.322 -5.065 1.00 0.00 O ATOM 570 CB LEU A 854 6.760 7.737 -4.186 1.00 0.00 C ATOM 571 CG LEU A 854 7.045 9.054 -3.453 1.00 0.00 C ATOM 572 CD1 LEU A 854 8.519 9.414 -3.608 1.00 0.00 C ATOM 573 CD2 LEU A 854 6.187 10.173 -4.049 1.00 0.00 C ATOM 0 H LEU A 854 6.279 5.381 -3.585 1.00 0.00 H new ATOM 0 HA LEU A 854 4.968 7.824 -3.004 1.00 0.00 H new ATOM 0 HB2 LEU A 854 7.496 6.985 -3.900 1.00 0.00 H new ATOM 0 HB3 LEU A 854 6.854 7.882 -5.262 1.00 0.00 H new ATOM 0 HG LEU A 854 6.805 8.936 -2.396 1.00 0.00 H new ATOM 0 HD11 LEU A 854 8.722 10.350 -3.087 1.00 0.00 H new ATOM 0 HD12 LEU A 854 9.134 8.621 -3.182 1.00 0.00 H new ATOM 0 HD13 LEU A 854 8.756 9.529 -4.666 1.00 0.00 H new ATOM 0 HD21 LEU A 854 6.392 11.107 -3.526 1.00 0.00 H new ATOM 0 HD22 LEU A 854 6.425 10.290 -5.106 1.00 0.00 H new ATOM 0 HD23 LEU A 854 5.132 9.920 -3.940 1.00 0.00 H new ATOM 585 N GLU A 855 4.612 6.574 -6.042 1.00 0.00 N ATOM 586 CA GLU A 855 3.812 6.621 -7.258 1.00 0.00 C ATOM 587 C GLU A 855 2.333 6.775 -6.933 1.00 0.00 C ATOM 588 O GLU A 855 1.646 7.617 -7.515 1.00 0.00 O ATOM 589 CB GLU A 855 4.031 5.349 -8.083 1.00 0.00 C ATOM 590 CG GLU A 855 4.791 5.685 -9.366 1.00 0.00 C ATOM 591 CD GLU A 855 3.831 6.226 -10.399 1.00 0.00 C ATOM 592 OE1 GLU A 855 3.319 7.307 -10.194 1.00 0.00 O ATOM 593 OE2 GLU A 855 3.614 5.556 -11.377 1.00 0.00 O ATOM 0 H GLU A 855 5.312 5.832 -6.030 1.00 0.00 H new ATOM 0 HA GLU A 855 4.130 7.487 -7.838 1.00 0.00 H new ATOM 0 HB2 GLU A 855 4.591 4.618 -7.499 1.00 0.00 H new ATOM 0 HB3 GLU A 855 3.071 4.894 -8.327 1.00 0.00 H new ATOM 0 HG2 GLU A 855 5.569 6.420 -9.158 1.00 0.00 H new ATOM 0 HG3 GLU A 855 5.289 4.794 -9.749 1.00 0.00 H new ATOM 596 N ILE A 856 1.843 5.955 -6.009 1.00 0.00 N ATOM 597 CA ILE A 856 0.438 6.020 -5.623 1.00 0.00 C ATOM 598 C ILE A 856 0.080 7.438 -5.190 1.00 0.00 C ATOM 599 O ILE A 856 -1.027 7.919 -5.447 1.00 0.00 O ATOM 600 CB ILE A 856 0.126 5.026 -4.484 1.00 0.00 C ATOM 601 CG1 ILE A 856 1.135 3.865 -4.503 1.00 0.00 C ATOM 602 CG2 ILE A 856 -1.284 4.463 -4.672 1.00 0.00 C ATOM 603 CD1 ILE A 856 0.592 2.693 -3.682 1.00 0.00 C ATOM 0 H ILE A 856 2.389 5.247 -5.519 1.00 0.00 H new ATOM 0 HA ILE A 856 -0.164 5.744 -6.489 1.00 0.00 H new ATOM 0 HB ILE A 856 0.195 5.549 -3.530 1.00 0.00 H new ATOM 0 HG12 ILE A 856 1.319 3.548 -5.529 1.00 0.00 H new ATOM 0 HG13 ILE A 856 2.091 4.195 -4.095 1.00 0.00 H new ATOM 0 HG21 ILE A 856 -1.506 3.761 -3.868 1.00 0.00 H new ATOM 0 HG22 ILE A 856 -2.007 5.278 -4.651 1.00 0.00 H new ATOM 0 HG23 ILE A 856 -1.345 3.948 -5.631 1.00 0.00 H new ATOM 0 HD11 ILE A 856 1.310 1.873 -3.699 1.00 0.00 H new ATOM 0 HD12 ILE A 856 0.431 3.013 -2.653 1.00 0.00 H new ATOM 0 HD13 ILE A 856 -0.353 2.356 -4.109 1.00 0.00 H new ATOM 614 N GLY A 857 1.031 8.111 -4.559 1.00 0.00 N ATOM 615 CA GLY A 857 0.828 9.483 -4.108 1.00 0.00 C ATOM 616 C GLY A 857 0.388 9.520 -2.655 1.00 0.00 C ATOM 617 O GLY A 857 -0.514 10.278 -2.289 1.00 0.00 O ATOM 0 H GLY A 857 1.953 7.730 -4.347 1.00 0.00 H new ATOM 0 HA2 GLY A 857 1.752 10.049 -4.226 1.00 0.00 H new ATOM 0 HA3 GLY A 857 0.076 9.967 -4.732 1.00 0.00 H new ATOM 621 N ILE A 858 1.030 8.707 -1.829 1.00 0.00 N ATOM 622 CA ILE A 858 0.707 8.657 -0.406 1.00 0.00 C ATOM 623 C ILE A 858 1.278 9.884 0.307 1.00 0.00 C ATOM 624 O ILE A 858 2.281 10.456 -0.136 1.00 0.00 O ATOM 625 CB ILE A 858 1.263 7.369 0.230 1.00 0.00 C ATOM 626 CG1 ILE A 858 1.057 6.168 -0.718 1.00 0.00 C ATOM 627 CG2 ILE A 858 0.538 7.097 1.548 1.00 0.00 C ATOM 628 CD1 ILE A 858 -0.409 5.714 -0.678 1.00 0.00 C ATOM 0 H ILE A 858 1.776 8.074 -2.116 1.00 0.00 H new ATOM 0 HA ILE A 858 -0.378 8.657 -0.297 1.00 0.00 H new ATOM 0 HB ILE A 858 2.330 7.501 0.411 1.00 0.00 H new ATOM 0 HG12 ILE A 858 1.333 6.446 -1.735 1.00 0.00 H new ATOM 0 HG13 ILE A 858 1.709 5.346 -0.424 1.00 0.00 H new ATOM 0 HG21 ILE A 858 0.931 6.186 1.998 1.00 0.00 H new ATOM 0 HG22 ILE A 858 0.694 7.934 2.228 1.00 0.00 H new ATOM 0 HG23 ILE A 858 -0.529 6.977 1.358 1.00 0.00 H new ATOM 0 HD11 ILE A 858 -0.546 4.866 -1.350 1.00 0.00 H new ATOM 0 HD12 ILE A 858 -0.671 5.418 0.338 1.00 0.00 H new ATOM 0 HD13 ILE A 858 -1.053 6.535 -0.994 1.00 0.00 H new ATOM 639 N LEU A 859 0.627 10.295 1.396 1.00 0.00 N ATOM 640 CA LEU A 859 1.059 11.474 2.149 1.00 0.00 C ATOM 641 C LEU A 859 1.931 11.089 3.343 1.00 0.00 C ATOM 642 O LEU A 859 3.148 11.285 3.323 1.00 0.00 O ATOM 643 CB LEU A 859 -0.166 12.267 2.639 1.00 0.00 C ATOM 644 CG LEU A 859 -0.500 13.395 1.652 1.00 0.00 C ATOM 645 CD1 LEU A 859 0.528 14.524 1.781 1.00 0.00 C ATOM 646 CD2 LEU A 859 -0.486 12.856 0.220 1.00 0.00 C ATOM 0 H LEU A 859 -0.198 9.831 1.776 1.00 0.00 H new ATOM 0 HA LEU A 859 1.654 12.094 1.479 1.00 0.00 H new ATOM 0 HB2 LEU A 859 -1.022 11.600 2.743 1.00 0.00 H new ATOM 0 HB3 LEU A 859 0.034 12.685 3.626 1.00 0.00 H new ATOM 0 HG LEU A 859 -1.492 13.782 1.883 1.00 0.00 H new ATOM 0 HD11 LEU A 859 0.284 15.320 1.078 1.00 0.00 H new ATOM 0 HD12 LEU A 859 0.509 14.919 2.797 1.00 0.00 H new ATOM 0 HD13 LEU A 859 1.523 14.137 1.560 1.00 0.00 H new ATOM 0 HD21 LEU A 859 -0.724 13.662 -0.474 1.00 0.00 H new ATOM 0 HD22 LEU A 859 0.503 12.459 -0.010 1.00 0.00 H new ATOM 0 HD23 LEU A 859 -1.227 12.063 0.123 1.00 0.00 H new ATOM 658 N ASN A 860 1.302 10.556 4.388 1.00 0.00 N ATOM 659 CA ASN A 860 2.027 10.170 5.602 1.00 0.00 C ATOM 660 C ASN A 860 3.223 9.307 5.259 1.00 0.00 C ATOM 661 O ASN A 860 3.078 8.116 4.996 1.00 0.00 O ATOM 662 CB ASN A 860 1.101 9.416 6.566 1.00 0.00 C ATOM 663 CG ASN A 860 1.900 8.838 7.739 1.00 0.00 C ATOM 664 OD1 ASN A 860 3.112 9.044 7.836 1.00 0.00 O ATOM 665 ND2 ASN A 860 1.292 8.123 8.637 1.00 0.00 N ATOM 0 H ASN A 860 0.298 10.381 4.422 1.00 0.00 H new ATOM 0 HA ASN A 860 2.378 11.080 6.089 1.00 0.00 H new ATOM 0 HB2 ASN A 860 0.330 10.090 6.941 1.00 0.00 H new ATOM 0 HB3 ASN A 860 0.591 8.612 6.035 1.00 0.00 H new ATOM 0 HD21 ASN A 860 1.817 7.733 9.420 1.00 0.00 H new ATOM 0 HD22 ASN A 860 0.290 7.951 8.559 1.00 0.00 H new ATOM 672 N SER A 861 4.400 9.906 5.264 1.00 0.00 N ATOM 673 CA SER A 861 5.628 9.188 4.947 1.00 0.00 C ATOM 674 C SER A 861 5.674 7.841 5.669 1.00 0.00 C ATOM 675 O SER A 861 6.168 6.848 5.127 1.00 0.00 O ATOM 676 CB SER A 861 6.840 10.036 5.343 1.00 0.00 C ATOM 677 OG SER A 861 6.462 11.418 5.373 1.00 0.00 O ATOM 0 H SER A 861 4.535 10.893 5.485 1.00 0.00 H new ATOM 0 HA SER A 861 5.652 9.001 3.873 1.00 0.00 H new ATOM 0 HB2 SER A 861 7.211 9.727 6.320 1.00 0.00 H new ATOM 0 HB3 SER A 861 7.652 9.885 4.632 1.00 0.00 H new ATOM 0 HG SER A 861 7.235 11.963 5.628 1.00 0.00 H new ATOM 683 N GLY A 862 5.125 7.804 6.871 1.00 0.00 N ATOM 684 CA GLY A 862 5.089 6.574 7.648 1.00 0.00 C ATOM 685 C GLY A 862 4.473 5.444 6.844 1.00 0.00 C ATOM 686 O GLY A 862 4.795 4.273 7.054 1.00 0.00 O ATOM 0 H GLY A 862 4.699 8.609 7.330 1.00 0.00 H new ATOM 0 HA2 GLY A 862 6.100 6.301 7.951 1.00 0.00 H new ATOM 0 HA3 GLY A 862 4.514 6.732 8.560 1.00 0.00 H new ATOM 690 N HIS A 863 3.593 5.799 5.907 1.00 0.00 N ATOM 691 CA HIS A 863 2.943 4.803 5.069 1.00 0.00 C ATOM 692 C HIS A 863 3.959 3.837 4.498 1.00 0.00 C ATOM 693 O HIS A 863 3.748 2.639 4.508 1.00 0.00 O ATOM 694 CB HIS A 863 2.152 5.468 3.925 1.00 0.00 C ATOM 695 CG HIS A 863 3.097 5.972 2.858 1.00 0.00 C ATOM 696 ND1 HIS A 863 3.740 7.188 2.966 1.00 0.00 N ATOM 697 CD2 HIS A 863 3.505 5.440 1.659 1.00 0.00 C ATOM 698 CE1 HIS A 863 4.494 7.355 1.864 1.00 0.00 C ATOM 699 NE2 HIS A 863 4.388 6.319 1.033 1.00 0.00 N ATOM 0 H HIS A 863 3.319 6.762 5.714 1.00 0.00 H new ATOM 0 HA HIS A 863 2.244 4.251 5.697 1.00 0.00 H new ATOM 0 HB2 HIS A 863 1.453 4.752 3.493 1.00 0.00 H new ATOM 0 HB3 HIS A 863 1.560 6.295 4.316 1.00 0.00 H new ATOM 0 HD1 HIS A 863 3.658 7.844 3.743 1.00 0.00 H new ATOM 0 HD2 HIS A 863 3.190 4.486 1.262 1.00 0.00 H new ATOM 0 HE1 HIS A 863 5.110 8.222 1.676 1.00 0.00 H new ATOM 704 N ARG A 864 5.052 4.364 3.986 1.00 0.00 N ATOM 705 CA ARG A 864 6.073 3.519 3.389 1.00 0.00 C ATOM 706 C ARG A 864 6.472 2.408 4.339 1.00 0.00 C ATOM 707 O ARG A 864 6.361 1.225 4.009 1.00 0.00 O ATOM 708 CB ARG A 864 7.303 4.349 3.024 1.00 0.00 C ATOM 709 CG ARG A 864 7.072 5.066 1.682 1.00 0.00 C ATOM 710 CD ARG A 864 8.133 4.635 0.662 1.00 0.00 C ATOM 711 NE ARG A 864 9.381 4.275 1.337 1.00 0.00 N ATOM 712 CZ ARG A 864 9.922 3.055 1.241 1.00 0.00 C ATOM 713 NH1 ARG A 864 9.346 2.130 0.511 1.00 0.00 N ATOM 714 NH2 ARG A 864 11.021 2.789 1.879 1.00 0.00 N ATOM 0 H ARG A 864 5.258 5.363 3.969 1.00 0.00 H new ATOM 0 HA ARG A 864 5.658 3.076 2.484 1.00 0.00 H new ATOM 0 HB2 ARG A 864 7.504 5.080 3.807 1.00 0.00 H new ATOM 0 HB3 ARG A 864 8.180 3.705 2.956 1.00 0.00 H new ATOM 0 HG2 ARG A 864 6.077 4.833 1.303 1.00 0.00 H new ATOM 0 HG3 ARG A 864 7.113 6.146 1.826 1.00 0.00 H new ATOM 0 HD2 ARG A 864 7.767 3.785 0.086 1.00 0.00 H new ATOM 0 HD3 ARG A 864 8.316 5.445 -0.045 1.00 0.00 H new ATOM 0 HE ARG A 864 9.856 4.980 1.901 1.00 0.00 H new ATOM 0 HH11 ARG A 864 8.481 2.339 0.013 1.00 0.00 H new ATOM 0 HH12 ARG A 864 9.763 1.202 0.442 1.00 0.00 H new ATOM 0 HH21 ARG A 864 11.467 3.508 2.449 1.00 0.00 H new ATOM 0 HH22 ARG A 864 11.439 1.861 1.810 1.00 0.00 H new ATOM 717 N GLN A 865 6.915 2.792 5.517 1.00 0.00 N ATOM 718 CA GLN A 865 7.329 1.833 6.527 1.00 0.00 C ATOM 719 C GLN A 865 6.146 0.983 6.965 1.00 0.00 C ATOM 720 O GLN A 865 6.227 -0.245 7.005 1.00 0.00 O ATOM 721 CB GLN A 865 7.936 2.575 7.734 1.00 0.00 C ATOM 722 CG GLN A 865 8.024 1.641 8.954 1.00 0.00 C ATOM 723 CD GLN A 865 6.961 2.021 9.982 1.00 0.00 C ATOM 724 OE1 GLN A 865 6.320 1.146 10.569 1.00 0.00 O ATOM 725 NE2 GLN A 865 6.734 3.274 10.238 1.00 0.00 N ATOM 0 H GLN A 865 6.999 3.767 5.803 1.00 0.00 H new ATOM 0 HA GLN A 865 8.086 1.174 6.102 1.00 0.00 H new ATOM 0 HB2 GLN A 865 8.929 2.944 7.479 1.00 0.00 H new ATOM 0 HB3 GLN A 865 7.326 3.445 7.978 1.00 0.00 H new ATOM 0 HG2 GLN A 865 7.885 0.606 8.641 1.00 0.00 H new ATOM 0 HG3 GLN A 865 9.015 1.708 9.402 1.00 0.00 H new ATOM 0 HE21 GLN A 865 7.264 3.998 9.753 1.00 0.00 H new ATOM 0 HE22 GLN A 865 6.026 3.534 10.924 1.00 0.00 H new ATOM 734 N ARG A 866 5.053 1.641 7.294 1.00 0.00 N ATOM 735 CA ARG A 866 3.858 0.945 7.739 1.00 0.00 C ATOM 736 C ARG A 866 3.374 -0.032 6.670 1.00 0.00 C ATOM 737 O ARG A 866 3.143 -1.212 6.951 1.00 0.00 O ATOM 738 CB ARG A 866 2.751 1.953 8.067 1.00 0.00 C ATOM 739 CG ARG A 866 3.229 2.913 9.170 1.00 0.00 C ATOM 740 CD ARG A 866 2.930 2.309 10.544 1.00 0.00 C ATOM 741 NE ARG A 866 1.509 1.979 10.655 1.00 0.00 N ATOM 742 CZ ARG A 866 1.078 0.964 11.408 1.00 0.00 C ATOM 743 NH1 ARG A 866 1.929 0.247 12.087 1.00 0.00 N ATOM 744 NH2 ARG A 866 -0.188 0.697 11.470 1.00 0.00 N ATOM 0 H ARG A 866 4.965 2.657 7.262 1.00 0.00 H new ATOM 0 HA ARG A 866 4.104 0.381 8.639 1.00 0.00 H new ATOM 0 HB2 ARG A 866 2.483 2.516 7.173 1.00 0.00 H new ATOM 0 HB3 ARG A 866 1.853 1.428 8.393 1.00 0.00 H new ATOM 0 HG2 ARG A 866 4.299 3.096 9.068 1.00 0.00 H new ATOM 0 HG3 ARG A 866 2.729 3.876 9.069 1.00 0.00 H new ATOM 0 HD2 ARG A 866 3.531 1.412 10.693 1.00 0.00 H new ATOM 0 HD3 ARG A 866 3.209 3.014 11.327 1.00 0.00 H new ATOM 0 HE ARG A 866 0.828 2.540 10.143 1.00 0.00 H new ATOM 0 HH11 ARG A 866 2.925 0.461 12.043 1.00 0.00 H new ATOM 0 HH12 ARG A 866 1.599 -0.528 12.662 1.00 0.00 H new ATOM 0 HH21 ARG A 866 -0.855 1.262 10.944 1.00 0.00 H new ATOM 0 HH22 ARG A 866 -0.518 -0.078 12.045 1.00 0.00 H new ATOM 747 N ILE A 867 3.216 0.469 5.453 1.00 0.00 N ATOM 748 CA ILE A 867 2.743 -0.344 4.344 1.00 0.00 C ATOM 749 C ILE A 867 3.732 -1.454 4.008 1.00 0.00 C ATOM 750 O ILE A 867 3.356 -2.622 3.963 1.00 0.00 O ATOM 751 CB ILE A 867 2.495 0.534 3.100 1.00 0.00 C ATOM 752 CG1 ILE A 867 1.489 1.656 3.447 1.00 0.00 C ATOM 753 CG2 ILE A 867 1.944 -0.324 1.953 1.00 0.00 C ATOM 754 CD1 ILE A 867 0.068 1.252 3.038 1.00 0.00 C ATOM 0 H ILE A 867 3.410 1.440 5.209 1.00 0.00 H new ATOM 0 HA ILE A 867 1.804 -0.806 4.649 1.00 0.00 H new ATOM 0 HB ILE A 867 3.438 0.981 2.785 1.00 0.00 H new ATOM 0 HG12 ILE A 867 1.521 1.862 4.517 1.00 0.00 H new ATOM 0 HG13 ILE A 867 1.772 2.577 2.937 1.00 0.00 H new ATOM 0 HG21 ILE A 867 1.772 0.304 1.079 1.00 0.00 H new ATOM 0 HG22 ILE A 867 2.664 -1.104 1.704 1.00 0.00 H new ATOM 0 HG23 ILE A 867 1.004 -0.783 2.261 1.00 0.00 H new ATOM 0 HD11 ILE A 867 -0.625 2.054 3.290 1.00 0.00 H new ATOM 0 HD12 ILE A 867 0.037 1.070 1.964 1.00 0.00 H new ATOM 0 HD13 ILE A 867 -0.219 0.344 3.569 1.00 0.00 H new ATOM 765 N LEU A 868 4.991 -1.092 3.746 1.00 0.00 N ATOM 766 CA LEU A 868 5.982 -2.097 3.364 1.00 0.00 C ATOM 767 C LEU A 868 6.013 -3.222 4.379 1.00 0.00 C ATOM 768 O LEU A 868 5.940 -4.403 4.019 1.00 0.00 O ATOM 769 CB LEU A 868 7.386 -1.465 3.169 1.00 0.00 C ATOM 770 CG LEU A 868 8.138 -1.332 4.506 1.00 0.00 C ATOM 771 CD1 LEU A 868 8.833 -2.655 4.851 1.00 0.00 C ATOM 772 CD2 LEU A 868 9.200 -0.233 4.378 1.00 0.00 C ATOM 0 H LEU A 868 5.341 -0.135 3.790 1.00 0.00 H new ATOM 0 HA LEU A 868 5.687 -2.517 2.403 1.00 0.00 H new ATOM 0 HB2 LEU A 868 7.969 -2.078 2.482 1.00 0.00 H new ATOM 0 HB3 LEU A 868 7.283 -0.482 2.710 1.00 0.00 H new ATOM 0 HG LEU A 868 7.427 -1.080 5.293 1.00 0.00 H new ATOM 0 HD11 LEU A 868 9.362 -2.552 5.798 1.00 0.00 H new ATOM 0 HD12 LEU A 868 8.088 -3.446 4.936 1.00 0.00 H new ATOM 0 HD13 LEU A 868 9.543 -2.909 4.064 1.00 0.00 H new ATOM 0 HD21 LEU A 868 9.736 -0.134 5.322 1.00 0.00 H new ATOM 0 HD22 LEU A 868 9.903 -0.496 3.587 1.00 0.00 H new ATOM 0 HD23 LEU A 868 8.717 0.713 4.134 1.00 0.00 H new ATOM 784 N GLN A 869 6.035 -2.859 5.639 1.00 0.00 N ATOM 785 CA GLN A 869 5.995 -3.845 6.699 1.00 0.00 C ATOM 786 C GLN A 869 4.675 -4.595 6.649 1.00 0.00 C ATOM 787 O GLN A 869 4.627 -5.822 6.832 1.00 0.00 O ATOM 788 CB GLN A 869 6.146 -3.165 8.060 1.00 0.00 C ATOM 789 CG GLN A 869 7.605 -2.753 8.276 1.00 0.00 C ATOM 790 CD GLN A 869 7.793 -2.238 9.694 1.00 0.00 C ATOM 791 OE1 GLN A 869 7.119 -2.701 10.619 1.00 0.00 O ATOM 792 NE2 GLN A 869 8.665 -1.309 9.927 1.00 0.00 N ATOM 0 H GLN A 869 6.080 -1.891 5.958 1.00 0.00 H new ATOM 0 HA GLN A 869 6.818 -4.546 6.560 1.00 0.00 H new ATOM 0 HB2 GLN A 869 5.500 -2.289 8.113 1.00 0.00 H new ATOM 0 HB3 GLN A 869 5.829 -3.843 8.852 1.00 0.00 H new ATOM 0 HG2 GLN A 869 8.262 -3.604 8.099 1.00 0.00 H new ATOM 0 HG3 GLN A 869 7.884 -1.980 7.559 1.00 0.00 H new ATOM 0 HE21 GLN A 869 9.221 -0.928 9.161 1.00 0.00 H new ATOM 0 HE22 GLN A 869 8.796 -0.959 10.876 1.00 0.00 H new ATOM 801 N ALA A 870 3.598 -3.856 6.414 1.00 0.00 N ATOM 802 CA ALA A 870 2.276 -4.449 6.364 1.00 0.00 C ATOM 803 C ALA A 870 2.191 -5.509 5.273 1.00 0.00 C ATOM 804 O ALA A 870 1.750 -6.630 5.532 1.00 0.00 O ATOM 805 CB ALA A 870 1.209 -3.374 6.137 1.00 0.00 C ATOM 0 H ALA A 870 3.618 -2.849 6.256 1.00 0.00 H new ATOM 0 HA ALA A 870 2.091 -4.930 7.325 1.00 0.00 H new ATOM 0 HB1 ALA A 870 0.224 -3.840 6.103 1.00 0.00 H new ATOM 0 HB2 ALA A 870 1.240 -2.652 6.953 1.00 0.00 H new ATOM 0 HB3 ALA A 870 1.402 -2.864 5.193 1.00 0.00 H new ATOM 811 N ILE A 871 2.629 -5.174 4.055 1.00 0.00 N ATOM 812 CA ILE A 871 2.588 -6.156 2.973 1.00 0.00 C ATOM 813 C ILE A 871 3.567 -7.284 3.247 1.00 0.00 C ATOM 814 O ILE A 871 3.244 -8.454 3.054 1.00 0.00 O ATOM 815 CB ILE A 871 2.866 -5.534 1.584 1.00 0.00 C ATOM 816 CG1 ILE A 871 3.494 -4.149 1.712 1.00 0.00 C ATOM 817 CG2 ILE A 871 1.556 -5.411 0.800 1.00 0.00 C ATOM 818 CD1 ILE A 871 3.942 -3.669 0.326 1.00 0.00 C ATOM 0 H ILE A 871 3.004 -4.260 3.800 1.00 0.00 H new ATOM 0 HA ILE A 871 1.572 -6.550 2.946 1.00 0.00 H new ATOM 0 HB ILE A 871 3.562 -6.188 1.059 1.00 0.00 H new ATOM 0 HG12 ILE A 871 2.776 -3.449 2.138 1.00 0.00 H new ATOM 0 HG13 ILE A 871 4.346 -4.184 2.391 1.00 0.00 H new ATOM 0 HG21 ILE A 871 1.757 -4.972 -0.177 1.00 0.00 H new ATOM 0 HG22 ILE A 871 1.115 -6.399 0.671 1.00 0.00 H new ATOM 0 HG23 ILE A 871 0.862 -4.773 1.348 1.00 0.00 H new ATOM 0 HD11 ILE A 871 4.392 -2.680 0.411 1.00 0.00 H new ATOM 0 HD12 ILE A 871 4.674 -4.366 -0.081 1.00 0.00 H new ATOM 0 HD13 ILE A 871 3.079 -3.619 -0.338 1.00 0.00 H new ATOM 829 N GLN A 872 4.759 -6.935 3.723 1.00 0.00 N ATOM 830 CA GLN A 872 5.767 -7.944 4.032 1.00 0.00 C ATOM 831 C GLN A 872 5.187 -9.007 4.959 1.00 0.00 C ATOM 832 O GLN A 872 5.603 -10.167 4.927 1.00 0.00 O ATOM 833 CB GLN A 872 6.992 -7.293 4.688 1.00 0.00 C ATOM 834 CG GLN A 872 7.872 -6.648 3.609 1.00 0.00 C ATOM 835 CD GLN A 872 9.094 -5.987 4.244 1.00 0.00 C ATOM 836 OE1 GLN A 872 9.996 -5.540 3.537 1.00 0.00 O ATOM 837 NE2 GLN A 872 9.181 -5.895 5.537 1.00 0.00 N ATOM 0 H GLN A 872 5.048 -5.973 3.901 1.00 0.00 H new ATOM 0 HA GLN A 872 6.076 -8.418 3.100 1.00 0.00 H new ATOM 0 HB2 GLN A 872 6.674 -6.541 5.410 1.00 0.00 H new ATOM 0 HB3 GLN A 872 7.563 -8.041 5.238 1.00 0.00 H new ATOM 0 HG2 GLN A 872 8.191 -7.404 2.891 1.00 0.00 H new ATOM 0 HG3 GLN A 872 7.296 -5.906 3.056 1.00 0.00 H new ATOM 0 HE21 GLN A 872 8.435 -6.265 6.126 1.00 0.00 H new ATOM 0 HE22 GLN A 872 9.996 -5.453 5.963 1.00 0.00 H new ATOM 846 N LEU A 873 4.229 -8.603 5.782 1.00 0.00 N ATOM 847 CA LEU A 873 3.592 -9.522 6.724 1.00 0.00 C ATOM 848 C LEU A 873 2.520 -10.373 6.035 1.00 0.00 C ATOM 849 O LEU A 873 2.124 -11.423 6.554 1.00 0.00 O ATOM 850 CB LEU A 873 2.958 -8.737 7.885 1.00 0.00 C ATOM 851 CG LEU A 873 3.736 -8.998 9.186 1.00 0.00 C ATOM 852 CD1 LEU A 873 3.623 -10.476 9.573 1.00 0.00 C ATOM 853 CD2 LEU A 873 5.214 -8.627 8.991 1.00 0.00 C ATOM 0 H LEU A 873 3.874 -7.647 5.819 1.00 0.00 H new ATOM 0 HA LEU A 873 4.363 -10.188 7.111 1.00 0.00 H new ATOM 0 HB2 LEU A 873 2.961 -7.671 7.658 1.00 0.00 H new ATOM 0 HB3 LEU A 873 1.917 -9.034 8.009 1.00 0.00 H new ATOM 0 HG LEU A 873 3.313 -8.386 9.982 1.00 0.00 H new ATOM 0 HD11 LEU A 873 4.176 -10.654 10.495 1.00 0.00 H new ATOM 0 HD12 LEU A 873 2.575 -10.734 9.723 1.00 0.00 H new ATOM 0 HD13 LEU A 873 4.038 -11.093 8.776 1.00 0.00 H new ATOM 0 HD21 LEU A 873 5.761 -8.814 9.915 1.00 0.00 H new ATOM 0 HD22 LEU A 873 5.638 -9.232 8.190 1.00 0.00 H new ATOM 0 HD23 LEU A 873 5.293 -7.572 8.729 1.00 0.00 H new ATOM 865 N LEU A 874 2.033 -9.913 4.887 1.00 0.00 N ATOM 866 CA LEU A 874 0.984 -10.639 4.164 1.00 0.00 C ATOM 867 C LEU A 874 1.501 -11.977 3.648 1.00 0.00 C ATOM 868 O LEU A 874 2.699 -12.139 3.415 1.00 0.00 O ATOM 869 CB LEU A 874 0.461 -9.805 2.987 1.00 0.00 C ATOM 870 CG LEU A 874 -0.248 -8.549 3.509 1.00 0.00 C ATOM 871 CD1 LEU A 874 -0.671 -7.678 2.329 1.00 0.00 C ATOM 872 CD2 LEU A 874 -1.493 -8.949 4.310 1.00 0.00 C ATOM 0 H LEU A 874 2.341 -9.051 4.438 1.00 0.00 H new ATOM 0 HA LEU A 874 0.169 -10.823 4.864 1.00 0.00 H new ATOM 0 HB2 LEU A 874 1.288 -9.522 2.335 1.00 0.00 H new ATOM 0 HB3 LEU A 874 -0.228 -10.399 2.387 1.00 0.00 H new ATOM 0 HG LEU A 874 0.435 -7.994 4.153 1.00 0.00 H new ATOM 0 HD11 LEU A 874 -1.175 -6.785 2.698 1.00 0.00 H new ATOM 0 HD12 LEU A 874 0.210 -7.387 1.757 1.00 0.00 H new ATOM 0 HD13 LEU A 874 -1.351 -8.239 1.688 1.00 0.00 H new ATOM 0 HD21 LEU A 874 -1.992 -8.053 4.678 1.00 0.00 H new ATOM 0 HD22 LEU A 874 -2.175 -9.507 3.668 1.00 0.00 H new ATOM 0 HD23 LEU A 874 -1.198 -9.572 5.154 1.00 0.00 H new ATOM 884 N PRO A 875 0.615 -12.928 3.445 1.00 0.00 N ATOM 885 CA PRO A 875 0.991 -14.272 2.917 1.00 0.00 C ATOM 886 C PRO A 875 1.785 -14.155 1.622 1.00 0.00 C ATOM 887 O PRO A 875 1.598 -13.204 0.855 1.00 0.00 O ATOM 888 CB PRO A 875 -0.355 -14.958 2.664 1.00 0.00 C ATOM 889 CG PRO A 875 -1.326 -14.265 3.565 1.00 0.00 C ATOM 890 CD PRO A 875 -0.835 -12.824 3.700 1.00 0.00 C ATOM 0 HA PRO A 875 1.628 -14.825 3.608 1.00 0.00 H new ATOM 0 HB2 PRO A 875 -0.653 -14.866 1.620 1.00 0.00 H new ATOM 0 HB3 PRO A 875 -0.302 -16.023 2.888 1.00 0.00 H new ATOM 0 HG2 PRO A 875 -2.333 -14.295 3.148 1.00 0.00 H new ATOM 0 HG3 PRO A 875 -1.370 -14.753 4.538 1.00 0.00 H new ATOM 0 HD2 PRO A 875 -1.322 -12.165 2.982 1.00 0.00 H new ATOM 0 HD3 PRO A 875 -1.040 -12.421 4.692 1.00 0.00 H new ATOM 898 N LYS A 876 2.657 -15.115 1.380 1.00 0.00 N ATOM 899 CA LYS A 876 3.470 -15.115 0.174 1.00 0.00 C ATOM 900 C LYS A 876 2.847 -16.006 -0.895 1.00 0.00 C ATOM 901 O LYS A 876 1.867 -16.652 -0.603 1.00 0.00 O ATOM 902 CB LYS A 876 4.892 -15.600 0.493 1.00 0.00 C ATOM 903 CG LYS A 876 5.900 -14.479 0.206 1.00 0.00 C ATOM 904 CD LYS A 876 6.013 -14.250 -1.310 1.00 0.00 C ATOM 905 CE LYS A 876 6.707 -15.452 -1.970 1.00 0.00 C ATOM 906 NZ LYS A 876 5.688 -16.406 -2.486 1.00 0.00 N ATOM 0 H LYS A 876 2.822 -15.907 2.002 1.00 0.00 H new ATOM 0 HA LYS A 876 3.517 -14.095 -0.207 1.00 0.00 H new ATOM 0 HB2 LYS A 876 4.957 -15.901 1.538 1.00 0.00 H new ATOM 0 HB3 LYS A 876 5.130 -16.478 -0.107 1.00 0.00 H new ATOM 0 HG2 LYS A 876 5.584 -13.559 0.699 1.00 0.00 H new ATOM 0 HG3 LYS A 876 6.875 -14.741 0.616 1.00 0.00 H new ATOM 0 HD2 LYS A 876 5.021 -14.110 -1.740 1.00 0.00 H new ATOM 0 HD3 LYS A 876 6.578 -13.339 -1.508 1.00 0.00 H new ATOM 0 HE2 LYS A 876 7.345 -15.112 -2.786 1.00 0.00 H new ATOM 0 HE3 LYS A 876 7.353 -15.952 -1.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 876 6.003 -16.789 -3.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 876 5.566 -17.185 -1.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 876 4.782 -15.912 -2.612 1.00 0.00 H new TER 909 LYS A 876