USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=9 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 860 ASN : amide:sc= -3.62 K(o=-10,f=-21!) USER MOD Set 1.2: A 863 HIS : no HD1:sc= -6.47! C(o=-10!,f=-10!) USER MOD Set 2.1: A 848 MET CE :methyl 180:sc=-0.00596 (180deg=0) USER MOD Set 2.2: A 872 GLN : amide:sc= -3.54! C(o=-3.5!,f=-3.9!) USER MOD Set 3.1: A 830 ASN : amide:sc= -2.43! C(o=-3.6!,f=-14!) USER MOD Set 3.2: A 831 HIS : no HE2:sc= -1.19 K(o=-3.6,f=-16!) USER MOD Single : A 814 GLN : amide:sc= -2.41! C(o=-2.4!,f=-0.045!) USER MOD Single : A 815 THR OG1 : rot 180:sc= 0.0557 USER MOD Single : A 818 GLN : amide:sc= -1.29 K(o=-1.3,f=-0.0068) USER MOD Single : A 822 SER OG : rot 73:sc= 0.601 USER MOD Single : A 827 GLN : amide:sc= -0.34 K(o=-0.34,f=-3.7!) USER MOD Single : A 828 TYR OH : rot 123:sc= -4.29! USER MOD Single : A 833 MET CE :methyl -129:sc= -0.686 (180deg=-4.84!) USER MOD Single : A 835 ASN : amide:sc= -2.9 K(o=-2.9,f=-2) USER MOD Single : A 839 ASN : amide:sc= -0.972 K(o=-0.97,f=-12!) USER MOD Single : A 841 GLN : amide:sc= -1.64! C(o=-1.6!,f=-4.3!) USER MOD Single : A 843 MET CE :methyl -129:sc= -1.15 (180deg=-4.7!) USER MOD Single : A 845 SER OG : rot 85:sc= 0.855 USER MOD Single : A 846 ASN : amide:sc= -2.35! K(o=-2.4!,f=0.16) USER MOD Single : A 851 GLN : amide:sc= -0.772 K(o=-0.77,f=0) USER MOD Single : A 861 SER OG : rot 180:sc= 0.118 USER MOD Single : A 865 GLN : amide:sc= -1.36 K(o=-1.4,f=-4.6!) USER MOD Single : A 869 GLN : amide:sc= -0.219 X(o=-0.22,f=-0.42) USER MOD Single : A 876 LYS NZ :NH3+ -134:sc= -4.47! (180deg=-6.05!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 814 -10.863 -8.080 3.487 1.00 0.00 N ATOM 2 CA GLN A 814 -9.834 -8.540 2.521 1.00 0.00 C ATOM 3 C GLN A 814 -9.501 -7.421 1.528 1.00 0.00 C ATOM 4 O GLN A 814 -8.444 -7.447 0.891 1.00 0.00 O ATOM 5 CB GLN A 814 -10.331 -9.790 1.768 1.00 0.00 C ATOM 6 CG GLN A 814 -11.689 -9.514 1.095 1.00 0.00 C ATOM 7 CD GLN A 814 -12.819 -9.926 2.024 1.00 0.00 C ATOM 8 OE1 GLN A 814 -12.891 -9.444 3.152 1.00 0.00 O ATOM 9 NE2 GLN A 814 -13.703 -10.788 1.625 1.00 0.00 N ATOM 0 HA GLN A 814 -8.930 -8.800 3.071 1.00 0.00 H new ATOM 0 HB2 GLN A 814 -9.599 -10.083 1.015 1.00 0.00 H new ATOM 0 HB3 GLN A 814 -10.426 -10.625 2.462 1.00 0.00 H new ATOM 0 HG2 GLN A 814 -11.775 -8.455 0.850 1.00 0.00 H new ATOM 0 HG3 GLN A 814 -11.759 -10.065 0.157 1.00 0.00 H new ATOM 0 HE21 GLN A 814 -13.640 -11.186 0.688 1.00 0.00 H new ATOM 0 HE22 GLN A 814 -14.461 -11.067 2.248 1.00 0.00 H new ATOM 17 N THR A 815 -10.405 -6.457 1.376 1.00 0.00 N ATOM 18 CA THR A 815 -10.191 -5.367 0.430 1.00 0.00 C ATOM 19 C THR A 815 -9.240 -4.325 1.006 1.00 0.00 C ATOM 20 O THR A 815 -9.004 -4.276 2.218 1.00 0.00 O ATOM 21 CB THR A 815 -11.535 -4.711 0.068 1.00 0.00 C ATOM 22 OG1 THR A 815 -12.600 -5.600 0.399 1.00 0.00 O ATOM 23 CG2 THR A 815 -11.577 -4.400 -1.432 1.00 0.00 C ATOM 0 H THR A 815 -11.284 -6.408 1.890 1.00 0.00 H new ATOM 0 HA THR A 815 -9.740 -5.781 -0.472 1.00 0.00 H new ATOM 0 HB THR A 815 -11.644 -3.783 0.629 1.00 0.00 H new ATOM 0 HG1 THR A 815 -13.457 -5.183 0.171 1.00 0.00 H new ATOM 0 HG21 THR A 815 -12.531 -3.936 -1.681 1.00 0.00 H new ATOM 0 HG22 THR A 815 -10.765 -3.718 -1.685 1.00 0.00 H new ATOM 0 HG23 THR A 815 -11.465 -5.324 -1.999 1.00 0.00 H new ATOM 30 N VAL A 816 -8.690 -3.498 0.130 1.00 0.00 N ATOM 31 CA VAL A 816 -7.767 -2.462 0.541 1.00 0.00 C ATOM 32 C VAL A 816 -8.469 -1.453 1.444 1.00 0.00 C ATOM 33 O VAL A 816 -8.766 -0.335 1.034 1.00 0.00 O ATOM 34 CB VAL A 816 -7.186 -1.753 -0.691 1.00 0.00 C ATOM 35 CG1 VAL A 816 -6.077 -2.612 -1.307 1.00 0.00 C ATOM 36 CG2 VAL A 816 -8.292 -1.530 -1.735 1.00 0.00 C ATOM 0 H VAL A 816 -8.871 -3.528 -0.873 1.00 0.00 H new ATOM 0 HA VAL A 816 -6.953 -2.923 1.100 1.00 0.00 H new ATOM 0 HB VAL A 816 -6.776 -0.791 -0.385 1.00 0.00 H new ATOM 0 HG11 VAL A 816 -5.667 -2.105 -2.181 1.00 0.00 H new ATOM 0 HG12 VAL A 816 -5.286 -2.766 -0.573 1.00 0.00 H new ATOM 0 HG13 VAL A 816 -6.487 -3.576 -1.606 1.00 0.00 H new ATOM 0 HG21 VAL A 816 -7.874 -1.027 -2.607 1.00 0.00 H new ATOM 0 HG22 VAL A 816 -8.707 -2.492 -2.036 1.00 0.00 H new ATOM 0 HG23 VAL A 816 -9.080 -0.913 -1.304 1.00 0.00 H new ATOM 46 N GLY A 817 -8.751 -1.862 2.662 1.00 0.00 N ATOM 47 CA GLY A 817 -9.429 -0.999 3.623 1.00 0.00 C ATOM 48 C GLY A 817 -9.156 -1.464 5.035 1.00 0.00 C ATOM 49 O GLY A 817 -8.295 -0.912 5.717 1.00 0.00 O ATOM 0 H GLY A 817 -8.523 -2.790 3.018 1.00 0.00 H new ATOM 0 HA2 GLY A 817 -9.089 0.029 3.500 1.00 0.00 H new ATOM 0 HA3 GLY A 817 -10.502 -1.005 3.433 1.00 0.00 H new ATOM 53 N GLN A 818 -9.849 -2.520 5.459 1.00 0.00 N ATOM 54 CA GLN A 818 -9.630 -3.064 6.789 1.00 0.00 C ATOM 55 C GLN A 818 -8.151 -3.305 6.983 1.00 0.00 C ATOM 56 O GLN A 818 -7.579 -2.941 8.008 1.00 0.00 O ATOM 57 CB GLN A 818 -10.408 -4.376 6.977 1.00 0.00 C ATOM 58 CG GLN A 818 -10.988 -4.436 8.394 1.00 0.00 C ATOM 59 CD GLN A 818 -12.348 -3.744 8.441 1.00 0.00 C ATOM 60 OE1 GLN A 818 -13.162 -4.037 9.312 1.00 0.00 O ATOM 61 NE2 GLN A 818 -12.644 -2.843 7.555 1.00 0.00 N ATOM 0 H GLN A 818 -10.555 -3.006 4.907 1.00 0.00 H new ATOM 0 HA GLN A 818 -9.989 -2.351 7.531 1.00 0.00 H new ATOM 0 HB2 GLN A 818 -11.211 -4.442 6.242 1.00 0.00 H new ATOM 0 HB3 GLN A 818 -9.749 -5.228 6.807 1.00 0.00 H new ATOM 0 HG2 GLN A 818 -11.090 -5.475 8.709 1.00 0.00 H new ATOM 0 HG3 GLN A 818 -10.304 -3.957 9.094 1.00 0.00 H new ATOM 0 HE21 GLN A 818 -11.969 -2.599 6.831 1.00 0.00 H new ATOM 0 HE22 GLN A 818 -13.552 -2.379 7.583 1.00 0.00 H new ATOM 70 N TRP A 819 -7.525 -3.855 5.958 1.00 0.00 N ATOM 71 CA TRP A 819 -6.094 -4.075 5.978 1.00 0.00 C ATOM 72 C TRP A 819 -5.382 -2.766 6.327 1.00 0.00 C ATOM 73 O TRP A 819 -4.681 -2.675 7.334 1.00 0.00 O ATOM 74 CB TRP A 819 -5.634 -4.589 4.606 1.00 0.00 C ATOM 75 CG TRP A 819 -4.166 -4.855 4.627 1.00 0.00 C ATOM 76 CD1 TRP A 819 -3.570 -5.882 5.271 1.00 0.00 C ATOM 77 CD2 TRP A 819 -3.107 -4.103 3.984 1.00 0.00 C ATOM 78 NE1 TRP A 819 -2.206 -5.803 5.061 1.00 0.00 N ATOM 79 CE2 TRP A 819 -1.873 -4.722 4.274 1.00 0.00 C ATOM 80 CE3 TRP A 819 -3.098 -2.949 3.182 1.00 0.00 C ATOM 81 CZ2 TRP A 819 -0.675 -4.218 3.788 1.00 0.00 C ATOM 82 CZ3 TRP A 819 -1.888 -2.437 2.690 1.00 0.00 C ATOM 83 CH2 TRP A 819 -0.680 -3.072 2.995 1.00 0.00 C ATOM 0 H TRP A 819 -7.988 -4.157 5.101 1.00 0.00 H new ATOM 0 HA TRP A 819 -5.846 -4.822 6.732 1.00 0.00 H new ATOM 0 HB2 TRP A 819 -6.174 -5.501 4.350 1.00 0.00 H new ATOM 0 HB3 TRP A 819 -5.868 -3.854 3.836 1.00 0.00 H new ATOM 0 HD1 TRP A 819 -4.075 -6.639 5.853 1.00 0.00 H new ATOM 0 HE1 TRP A 819 -1.529 -6.464 5.442 1.00 0.00 H new ATOM 0 HE3 TRP A 819 -4.028 -2.454 2.943 1.00 0.00 H new ATOM 0 HZ2 TRP A 819 0.257 -4.711 4.023 1.00 0.00 H new ATOM 0 HZ3 TRP A 819 -1.890 -1.550 2.074 1.00 0.00 H new ATOM 0 HH2 TRP A 819 0.250 -2.674 2.616 1.00 0.00 H new ATOM 89 N LEU A 820 -5.637 -1.734 5.528 1.00 0.00 N ATOM 90 CA LEU A 820 -5.074 -0.408 5.780 1.00 0.00 C ATOM 91 C LEU A 820 -5.423 0.045 7.189 1.00 0.00 C ATOM 92 O LEU A 820 -4.549 0.452 7.969 1.00 0.00 O ATOM 93 CB LEU A 820 -5.627 0.604 4.768 1.00 0.00 C ATOM 94 CG LEU A 820 -5.382 0.098 3.340 1.00 0.00 C ATOM 95 CD1 LEU A 820 -6.218 0.915 2.357 1.00 0.00 C ATOM 96 CD2 LEU A 820 -3.899 0.247 2.995 1.00 0.00 C ATOM 0 H LEU A 820 -6.230 -1.789 4.700 1.00 0.00 H new ATOM 0 HA LEU A 820 -3.991 -0.464 5.675 1.00 0.00 H new ATOM 0 HB2 LEU A 820 -6.694 0.751 4.933 1.00 0.00 H new ATOM 0 HB3 LEU A 820 -5.146 1.572 4.908 1.00 0.00 H new ATOM 0 HG LEU A 820 -5.668 -0.952 3.273 1.00 0.00 H new ATOM 0 HD11 LEU A 820 -6.043 0.555 1.343 1.00 0.00 H new ATOM 0 HD12 LEU A 820 -7.275 0.809 2.602 1.00 0.00 H new ATOM 0 HD13 LEU A 820 -5.934 1.965 2.423 1.00 0.00 H new ATOM 0 HD21 LEU A 820 -3.723 -0.112 1.981 1.00 0.00 H new ATOM 0 HD22 LEU A 820 -3.613 1.297 3.063 1.00 0.00 H new ATOM 0 HD23 LEU A 820 -3.302 -0.337 3.695 1.00 0.00 H new ATOM 108 N GLU A 821 -6.700 -0.045 7.519 1.00 0.00 N ATOM 109 CA GLU A 821 -7.170 0.333 8.835 1.00 0.00 C ATOM 110 C GLU A 821 -6.434 -0.472 9.907 1.00 0.00 C ATOM 111 O GLU A 821 -6.196 0.019 11.012 1.00 0.00 O ATOM 112 CB GLU A 821 -8.689 0.114 8.938 1.00 0.00 C ATOM 113 CG GLU A 821 -9.432 1.321 8.324 1.00 0.00 C ATOM 114 CD GLU A 821 -10.342 0.879 7.176 1.00 0.00 C ATOM 115 OE1 GLU A 821 -11.041 -0.103 7.339 1.00 0.00 O ATOM 116 OE2 GLU A 821 -10.346 1.546 6.160 1.00 0.00 O ATOM 0 H GLU A 821 -7.430 -0.378 6.889 1.00 0.00 H new ATOM 0 HA GLU A 821 -6.963 1.391 8.996 1.00 0.00 H new ATOM 0 HB2 GLU A 821 -8.970 -0.801 8.418 1.00 0.00 H new ATOM 0 HB3 GLU A 821 -8.978 -0.011 9.981 1.00 0.00 H new ATOM 0 HG2 GLU A 821 -10.025 1.817 9.093 1.00 0.00 H new ATOM 0 HG3 GLU A 821 -8.709 2.051 7.959 1.00 0.00 H new ATOM 119 N SER A 822 -6.040 -1.691 9.558 1.00 0.00 N ATOM 120 CA SER A 822 -5.290 -2.535 10.478 1.00 0.00 C ATOM 121 C SER A 822 -3.892 -1.967 10.684 1.00 0.00 C ATOM 122 O SER A 822 -3.463 -1.740 11.823 1.00 0.00 O ATOM 123 CB SER A 822 -5.208 -3.967 9.943 1.00 0.00 C ATOM 124 OG SER A 822 -6.510 -4.386 9.521 1.00 0.00 O ATOM 0 H SER A 822 -6.227 -2.115 8.649 1.00 0.00 H new ATOM 0 HA SER A 822 -5.808 -2.554 11.437 1.00 0.00 H new ATOM 0 HB2 SER A 822 -4.508 -4.017 9.109 1.00 0.00 H new ATOM 0 HB3 SER A 822 -4.830 -4.636 10.716 1.00 0.00 H new ATOM 0 HG SER A 822 -6.746 -3.930 8.686 1.00 0.00 H new ATOM 130 N ILE A 823 -3.201 -1.686 9.585 1.00 0.00 N ATOM 131 CA ILE A 823 -1.871 -1.088 9.675 1.00 0.00 C ATOM 132 C ILE A 823 -1.970 0.259 10.379 1.00 0.00 C ATOM 133 O ILE A 823 -1.090 0.634 11.157 1.00 0.00 O ATOM 134 CB ILE A 823 -1.219 -0.915 8.285 1.00 0.00 C ATOM 135 CG1 ILE A 823 -2.040 -1.636 7.213 1.00 0.00 C ATOM 136 CG2 ILE A 823 0.190 -1.503 8.303 1.00 0.00 C ATOM 137 CD1 ILE A 823 -1.305 -1.564 5.875 1.00 0.00 C ATOM 0 H ILE A 823 -3.531 -1.858 8.635 1.00 0.00 H new ATOM 0 HA ILE A 823 -1.235 -1.763 10.248 1.00 0.00 H new ATOM 0 HB ILE A 823 -1.180 0.149 8.053 1.00 0.00 H new ATOM 0 HG12 ILE A 823 -2.197 -2.676 7.498 1.00 0.00 H new ATOM 0 HG13 ILE A 823 -3.025 -1.178 7.124 1.00 0.00 H new ATOM 0 HG21 ILE A 823 0.648 -1.380 7.322 1.00 0.00 H new ATOM 0 HG22 ILE A 823 0.791 -0.986 9.051 1.00 0.00 H new ATOM 0 HG23 ILE A 823 0.139 -2.564 8.549 1.00 0.00 H new ATOM 0 HD11 ILE A 823 -1.889 -2.077 5.111 1.00 0.00 H new ATOM 0 HD12 ILE A 823 -1.171 -0.521 5.589 1.00 0.00 H new ATOM 0 HD13 ILE A 823 -0.330 -2.043 5.969 1.00 0.00 H new ATOM 148 N GLY A 824 -3.075 0.960 10.143 1.00 0.00 N ATOM 149 CA GLY A 824 -3.322 2.235 10.809 1.00 0.00 C ATOM 150 C GLY A 824 -3.245 3.421 9.854 1.00 0.00 C ATOM 151 O GLY A 824 -2.888 4.528 10.267 1.00 0.00 O ATOM 0 H GLY A 824 -3.810 0.669 9.499 1.00 0.00 H new ATOM 0 HA2 GLY A 824 -4.307 2.212 11.275 1.00 0.00 H new ATOM 0 HA3 GLY A 824 -2.594 2.370 11.609 1.00 0.00 H new ATOM 155 N LEU A 825 -3.617 3.218 8.594 1.00 0.00 N ATOM 156 CA LEU A 825 -3.616 4.326 7.638 1.00 0.00 C ATOM 157 C LEU A 825 -4.749 4.215 6.619 1.00 0.00 C ATOM 158 O LEU A 825 -4.560 3.728 5.509 1.00 0.00 O ATOM 159 CB LEU A 825 -2.251 4.497 6.917 1.00 0.00 C ATOM 160 CG LEU A 825 -1.520 3.154 6.676 1.00 0.00 C ATOM 161 CD1 LEU A 825 -0.955 2.620 7.981 1.00 0.00 C ATOM 162 CD2 LEU A 825 -2.461 2.124 6.051 1.00 0.00 C ATOM 0 H LEU A 825 -3.917 2.320 8.215 1.00 0.00 H new ATOM 0 HA LEU A 825 -3.786 5.223 8.234 1.00 0.00 H new ATOM 0 HB2 LEU A 825 -2.412 4.993 5.960 1.00 0.00 H new ATOM 0 HB3 LEU A 825 -1.612 5.150 7.511 1.00 0.00 H new ATOM 0 HG LEU A 825 -0.700 3.335 5.981 1.00 0.00 H new ATOM 0 HD11 LEU A 825 -0.444 1.675 7.797 1.00 0.00 H new ATOM 0 HD12 LEU A 825 -0.249 3.340 8.393 1.00 0.00 H new ATOM 0 HD13 LEU A 825 -1.767 2.461 8.691 1.00 0.00 H new ATOM 0 HD21 LEU A 825 -1.923 1.189 5.892 1.00 0.00 H new ATOM 0 HD22 LEU A 825 -3.304 1.948 6.719 1.00 0.00 H new ATOM 0 HD23 LEU A 825 -2.828 2.499 5.095 1.00 0.00 H new ATOM 174 N PRO A 826 -5.906 4.711 6.959 1.00 0.00 N ATOM 175 CA PRO A 826 -7.068 4.724 6.032 1.00 0.00 C ATOM 176 C PRO A 826 -6.806 5.659 4.852 1.00 0.00 C ATOM 177 O PRO A 826 -5.846 6.440 4.868 1.00 0.00 O ATOM 178 CB PRO A 826 -8.236 5.244 6.889 1.00 0.00 C ATOM 179 CG PRO A 826 -7.756 5.204 8.306 1.00 0.00 C ATOM 180 CD PRO A 826 -6.237 5.307 8.256 1.00 0.00 C ATOM 0 HA PRO A 826 -7.271 3.742 5.606 1.00 0.00 H new ATOM 0 HB2 PRO A 826 -8.512 6.258 6.599 1.00 0.00 H new ATOM 0 HB3 PRO A 826 -9.122 4.623 6.759 1.00 0.00 H new ATOM 0 HG2 PRO A 826 -8.181 6.026 8.882 1.00 0.00 H new ATOM 0 HG3 PRO A 826 -8.065 4.280 8.794 1.00 0.00 H new ATOM 0 HD2 PRO A 826 -5.901 6.342 8.322 1.00 0.00 H new ATOM 0 HD3 PRO A 826 -5.769 4.767 9.079 1.00 0.00 H new ATOM 188 N GLN A 827 -7.662 5.587 3.845 1.00 0.00 N ATOM 189 CA GLN A 827 -7.536 6.435 2.658 1.00 0.00 C ATOM 190 C GLN A 827 -6.346 6.010 1.800 1.00 0.00 C ATOM 191 O GLN A 827 -5.799 6.808 1.038 1.00 0.00 O ATOM 192 CB GLN A 827 -7.409 7.922 3.042 1.00 0.00 C ATOM 193 CG GLN A 827 -8.452 8.282 4.116 1.00 0.00 C ATOM 194 CD GLN A 827 -9.813 8.531 3.472 1.00 0.00 C ATOM 195 OE1 GLN A 827 -10.279 7.724 2.658 1.00 0.00 O ATOM 196 NE2 GLN A 827 -10.481 9.596 3.784 1.00 0.00 N ATOM 0 H GLN A 827 -8.457 4.948 3.821 1.00 0.00 H new ATOM 0 HA GLN A 827 -8.447 6.309 2.073 1.00 0.00 H new ATOM 0 HB2 GLN A 827 -6.405 8.125 3.416 1.00 0.00 H new ATOM 0 HB3 GLN A 827 -7.553 8.547 2.161 1.00 0.00 H new ATOM 0 HG2 GLN A 827 -8.529 7.474 4.843 1.00 0.00 H new ATOM 0 HG3 GLN A 827 -8.132 9.171 4.660 1.00 0.00 H new ATOM 0 HE21 GLN A 827 -10.096 10.261 4.455 1.00 0.00 H new ATOM 0 HE22 GLN A 827 -11.392 9.770 3.359 1.00 0.00 H new ATOM 205 N TYR A 828 -5.990 4.735 1.886 1.00 0.00 N ATOM 206 CA TYR A 828 -4.916 4.185 1.059 1.00 0.00 C ATOM 207 C TYR A 828 -5.533 3.354 -0.056 1.00 0.00 C ATOM 208 O TYR A 828 -4.839 2.871 -0.953 1.00 0.00 O ATOM 209 CB TYR A 828 -4.010 3.278 1.901 1.00 0.00 C ATOM 210 CG TYR A 828 -2.706 3.961 2.229 1.00 0.00 C ATOM 211 CD1 TYR A 828 -2.604 4.753 3.374 1.00 0.00 C ATOM 212 CD2 TYR A 828 -1.594 3.779 1.402 1.00 0.00 C ATOM 213 CE1 TYR A 828 -1.392 5.361 3.695 1.00 0.00 C ATOM 214 CE2 TYR A 828 -0.381 4.394 1.722 1.00 0.00 C ATOM 215 CZ TYR A 828 -0.283 5.184 2.872 1.00 0.00 C ATOM 216 OH TYR A 828 0.910 5.775 3.200 1.00 0.00 O ATOM 0 H TYR A 828 -6.425 4.062 2.517 1.00 0.00 H new ATOM 0 HA TYR A 828 -4.325 5.004 0.649 1.00 0.00 H new ATOM 0 HB2 TYR A 828 -4.522 3.004 2.823 1.00 0.00 H new ATOM 0 HB3 TYR A 828 -3.813 2.353 1.359 1.00 0.00 H new ATOM 0 HD1 TYR A 828 -3.465 4.895 4.011 1.00 0.00 H new ATOM 0 HD2 TYR A 828 -1.672 3.164 0.517 1.00 0.00 H new ATOM 0 HE1 TYR A 828 -1.313 5.970 4.583 1.00 0.00 H new ATOM 0 HE2 TYR A 828 0.479 4.260 1.083 1.00 0.00 H new ATOM 0 HH TYR A 828 1.606 5.089 3.273 1.00 0.00 H new ATOM 222 N GLU A 829 -6.852 3.216 0.004 1.00 0.00 N ATOM 223 CA GLU A 829 -7.600 2.457 -0.990 1.00 0.00 C ATOM 224 C GLU A 829 -7.533 3.155 -2.327 1.00 0.00 C ATOM 225 O GLU A 829 -6.922 2.658 -3.271 1.00 0.00 O ATOM 226 CB GLU A 829 -9.072 2.311 -0.556 1.00 0.00 C ATOM 227 CG GLU A 829 -9.357 3.219 0.654 1.00 0.00 C ATOM 228 CD GLU A 829 -10.836 3.204 0.973 1.00 0.00 C ATOM 229 OE1 GLU A 829 -11.252 2.345 1.720 1.00 0.00 O ATOM 230 OE2 GLU A 829 -11.536 4.053 0.467 1.00 0.00 O ATOM 0 H GLU A 829 -7.430 3.624 0.738 1.00 0.00 H new ATOM 0 HA GLU A 829 -7.157 1.465 -1.077 1.00 0.00 H new ATOM 0 HB2 GLU A 829 -9.731 2.575 -1.383 1.00 0.00 H new ATOM 0 HB3 GLU A 829 -9.283 1.273 -0.300 1.00 0.00 H new ATOM 0 HG2 GLU A 829 -8.786 2.878 1.518 1.00 0.00 H new ATOM 0 HG3 GLU A 829 -9.033 4.237 0.440 1.00 0.00 H new ATOM 233 N ASN A 830 -8.139 4.326 -2.385 1.00 0.00 N ATOM 234 CA ASN A 830 -8.135 5.130 -3.593 1.00 0.00 C ATOM 235 C ASN A 830 -6.739 5.176 -4.180 1.00 0.00 C ATOM 236 O ASN A 830 -6.563 5.124 -5.397 1.00 0.00 O ATOM 237 CB ASN A 830 -8.603 6.550 -3.273 1.00 0.00 C ATOM 238 CG ASN A 830 -7.631 7.217 -2.302 1.00 0.00 C ATOM 239 OD1 ASN A 830 -6.999 6.534 -1.482 1.00 0.00 O ATOM 240 ND2 ASN A 830 -7.468 8.504 -2.340 1.00 0.00 N ATOM 0 H ASN A 830 -8.644 4.744 -1.604 1.00 0.00 H new ATOM 0 HA ASN A 830 -8.814 4.681 -4.318 1.00 0.00 H new ATOM 0 HB2 ASN A 830 -8.671 7.134 -4.191 1.00 0.00 H new ATOM 0 HB3 ASN A 830 -9.602 6.523 -2.838 1.00 0.00 H new ATOM 0 HD21 ASN A 830 -6.819 8.955 -1.695 1.00 0.00 H new ATOM 0 HD22 ASN A 830 -7.988 9.064 -3.015 1.00 0.00 H new ATOM 247 N HIS A 831 -5.749 5.281 -3.311 1.00 0.00 N ATOM 248 CA HIS A 831 -4.365 5.337 -3.744 1.00 0.00 C ATOM 249 C HIS A 831 -3.976 4.037 -4.437 1.00 0.00 C ATOM 250 O HIS A 831 -3.609 4.033 -5.616 1.00 0.00 O ATOM 251 CB HIS A 831 -3.445 5.583 -2.542 1.00 0.00 C ATOM 252 CG HIS A 831 -3.615 6.998 -2.052 1.00 0.00 C ATOM 253 ND1 HIS A 831 -4.718 7.404 -1.309 1.00 0.00 N ATOM 254 CD2 HIS A 831 -2.827 8.112 -2.189 1.00 0.00 C ATOM 255 CE1 HIS A 831 -4.555 8.711 -1.030 1.00 0.00 C ATOM 256 NE2 HIS A 831 -3.422 9.191 -1.543 1.00 0.00 N ATOM 0 H HIS A 831 -5.879 5.329 -2.300 1.00 0.00 H new ATOM 0 HA HIS A 831 -4.254 6.160 -4.450 1.00 0.00 H new ATOM 0 HB2 HIS A 831 -3.680 4.881 -1.742 1.00 0.00 H new ATOM 0 HB3 HIS A 831 -2.407 5.408 -2.825 1.00 0.00 H new ATOM 0 HD1 HIS A 831 -5.505 6.820 -1.027 1.00 0.00 H new ATOM 0 HD2 HIS A 831 -1.886 8.146 -2.719 1.00 0.00 H new ATOM 0 HE1 HIS A 831 -5.258 9.300 -0.459 1.00 0.00 H new ATOM 261 N LEU A 832 -4.102 2.928 -3.717 1.00 0.00 N ATOM 262 CA LEU A 832 -3.788 1.630 -4.283 1.00 0.00 C ATOM 263 C LEU A 832 -4.664 1.368 -5.495 1.00 0.00 C ATOM 264 O LEU A 832 -4.182 0.938 -6.545 1.00 0.00 O ATOM 265 CB LEU A 832 -3.998 0.529 -3.235 1.00 0.00 C ATOM 266 CG LEU A 832 -2.654 0.150 -2.593 1.00 0.00 C ATOM 267 CD1 LEU A 832 -2.117 1.327 -1.776 1.00 0.00 C ATOM 268 CD2 LEU A 832 -2.852 -1.055 -1.671 1.00 0.00 C ATOM 0 H LEU A 832 -4.417 2.905 -2.747 1.00 0.00 H new ATOM 0 HA LEU A 832 -2.743 1.625 -4.592 1.00 0.00 H new ATOM 0 HB2 LEU A 832 -4.692 0.873 -2.468 1.00 0.00 H new ATOM 0 HB3 LEU A 832 -4.447 -0.348 -3.702 1.00 0.00 H new ATOM 0 HG LEU A 832 -1.941 -0.099 -3.378 1.00 0.00 H new ATOM 0 HD11 LEU A 832 -1.164 1.051 -1.324 1.00 0.00 H new ATOM 0 HD12 LEU A 832 -1.973 2.188 -2.429 1.00 0.00 H new ATOM 0 HD13 LEU A 832 -2.830 1.581 -0.992 1.00 0.00 H new ATOM 0 HD21 LEU A 832 -1.899 -1.325 -1.215 1.00 0.00 H new ATOM 0 HD22 LEU A 832 -3.569 -0.802 -0.890 1.00 0.00 H new ATOM 0 HD23 LEU A 832 -3.229 -1.898 -2.250 1.00 0.00 H new ATOM 280 N MET A 833 -5.951 1.654 -5.352 1.00 0.00 N ATOM 281 CA MET A 833 -6.897 1.470 -6.441 1.00 0.00 C ATOM 282 C MET A 833 -6.463 2.268 -7.658 1.00 0.00 C ATOM 283 O MET A 833 -6.271 1.711 -8.737 1.00 0.00 O ATOM 284 CB MET A 833 -8.304 1.895 -6.007 1.00 0.00 C ATOM 285 CG MET A 833 -8.832 0.922 -4.947 1.00 0.00 C ATOM 286 SD MET A 833 -9.351 -0.621 -5.751 1.00 0.00 S ATOM 287 CE MET A 833 -7.945 -1.647 -5.240 1.00 0.00 C ATOM 0 H MET A 833 -6.363 2.015 -4.491 1.00 0.00 H new ATOM 0 HA MET A 833 -6.918 0.412 -6.704 1.00 0.00 H new ATOM 0 HB2 MET A 833 -8.281 2.908 -5.606 1.00 0.00 H new ATOM 0 HB3 MET A 833 -8.972 1.908 -6.868 1.00 0.00 H new ATOM 0 HG2 MET A 833 -8.058 0.717 -4.207 1.00 0.00 H new ATOM 0 HG3 MET A 833 -9.672 1.368 -4.414 1.00 0.00 H new ATOM 0 HE1 MET A 833 -7.523 -2.146 -6.112 1.00 0.00 H new ATOM 0 HE2 MET A 833 -7.184 -1.018 -4.778 1.00 0.00 H new ATOM 0 HE3 MET A 833 -8.282 -2.395 -4.522 1.00 0.00 H new ATOM 297 N ALA A 834 -6.263 3.568 -7.473 1.00 0.00 N ATOM 298 CA ALA A 834 -5.803 4.417 -8.562 1.00 0.00 C ATOM 299 C ALA A 834 -4.580 3.792 -9.207 1.00 0.00 C ATOM 300 O ALA A 834 -4.545 3.565 -10.419 1.00 0.00 O ATOM 301 CB ALA A 834 -5.459 5.817 -8.042 1.00 0.00 C ATOM 0 H ALA A 834 -6.411 4.052 -6.587 1.00 0.00 H new ATOM 0 HA ALA A 834 -6.599 4.508 -9.301 1.00 0.00 H new ATOM 0 HB1 ALA A 834 -5.117 6.439 -8.869 1.00 0.00 H new ATOM 0 HB2 ALA A 834 -6.345 6.266 -7.593 1.00 0.00 H new ATOM 0 HB3 ALA A 834 -4.670 5.743 -7.293 1.00 0.00 H new ATOM 307 N ASN A 835 -3.598 3.467 -8.380 1.00 0.00 N ATOM 308 CA ASN A 835 -2.387 2.820 -8.865 1.00 0.00 C ATOM 309 C ASN A 835 -2.717 1.462 -9.469 1.00 0.00 C ATOM 310 O ASN A 835 -1.928 0.900 -10.232 1.00 0.00 O ATOM 311 CB ASN A 835 -1.378 2.648 -7.726 1.00 0.00 C ATOM 312 CG ASN A 835 -0.077 2.069 -8.267 1.00 0.00 C ATOM 313 OD1 ASN A 835 0.322 2.382 -9.392 1.00 0.00 O ATOM 314 ND2 ASN A 835 0.611 1.252 -7.542 1.00 0.00 N ATOM 0 H ASN A 835 -3.615 3.639 -7.375 1.00 0.00 H new ATOM 0 HA ASN A 835 -1.946 3.454 -9.635 1.00 0.00 H new ATOM 0 HB2 ASN A 835 -1.187 3.610 -7.249 1.00 0.00 H new ATOM 0 HB3 ASN A 835 -1.789 1.989 -6.961 1.00 0.00 H new ATOM 0 HD21 ASN A 835 1.485 0.865 -7.899 1.00 0.00 H new ATOM 0 HD22 ASN A 835 0.281 0.993 -6.612 1.00 0.00 H new ATOM 321 N GLY A 836 -3.883 0.938 -9.129 1.00 0.00 N ATOM 322 CA GLY A 836 -4.314 -0.359 -9.632 1.00 0.00 C ATOM 323 C GLY A 836 -3.700 -1.469 -8.809 1.00 0.00 C ATOM 324 O GLY A 836 -3.476 -2.574 -9.303 1.00 0.00 O ATOM 0 H GLY A 836 -4.551 1.391 -8.505 1.00 0.00 H new ATOM 0 HA2 GLY A 836 -5.401 -0.428 -9.596 1.00 0.00 H new ATOM 0 HA3 GLY A 836 -4.022 -0.467 -10.677 1.00 0.00 H new ATOM 328 N PHE A 837 -3.419 -1.168 -7.555 1.00 0.00 N ATOM 329 CA PHE A 837 -2.819 -2.133 -6.654 1.00 0.00 C ATOM 330 C PHE A 837 -3.889 -2.802 -5.810 1.00 0.00 C ATOM 331 O PHE A 837 -4.139 -2.404 -4.672 1.00 0.00 O ATOM 332 CB PHE A 837 -1.786 -1.436 -5.758 1.00 0.00 C ATOM 333 CG PHE A 837 -0.411 -1.500 -6.403 1.00 0.00 C ATOM 334 CD1 PHE A 837 -0.281 -1.584 -7.802 1.00 0.00 C ATOM 335 CD2 PHE A 837 0.732 -1.473 -5.602 1.00 0.00 C ATOM 336 CE1 PHE A 837 0.989 -1.640 -8.384 1.00 0.00 C ATOM 337 CE2 PHE A 837 2.000 -1.530 -6.188 1.00 0.00 C ATOM 338 CZ PHE A 837 2.129 -1.614 -7.576 1.00 0.00 C ATOM 0 H PHE A 837 -3.598 -0.256 -7.135 1.00 0.00 H new ATOM 0 HA PHE A 837 -2.315 -2.901 -7.241 1.00 0.00 H new ATOM 0 HB2 PHE A 837 -2.074 -0.397 -5.598 1.00 0.00 H new ATOM 0 HB3 PHE A 837 -1.760 -1.914 -4.779 1.00 0.00 H new ATOM 0 HD1 PHE A 837 -1.162 -1.605 -8.426 1.00 0.00 H new ATOM 0 HD2 PHE A 837 0.637 -1.408 -4.528 1.00 0.00 H new ATOM 0 HE1 PHE A 837 1.089 -1.703 -9.457 1.00 0.00 H new ATOM 0 HE2 PHE A 837 2.882 -1.509 -5.566 1.00 0.00 H new ATOM 0 HZ PHE A 837 3.110 -1.659 -8.025 1.00 0.00 H new ATOM 344 N ASP A 838 -4.524 -3.811 -6.380 1.00 0.00 N ATOM 345 CA ASP A 838 -5.573 -4.537 -5.682 1.00 0.00 C ATOM 346 C ASP A 838 -4.998 -5.745 -4.969 1.00 0.00 C ATOM 347 O ASP A 838 -3.873 -6.162 -5.249 1.00 0.00 O ATOM 348 CB ASP A 838 -6.657 -4.991 -6.664 1.00 0.00 C ATOM 349 CG ASP A 838 -7.730 -5.777 -5.932 1.00 0.00 C ATOM 350 OD1 ASP A 838 -8.168 -5.322 -4.897 1.00 0.00 O ATOM 351 OD2 ASP A 838 -8.103 -6.819 -6.416 1.00 0.00 O ATOM 0 H ASP A 838 -4.332 -4.147 -7.324 1.00 0.00 H new ATOM 0 HA ASP A 838 -6.017 -3.866 -4.947 1.00 0.00 H new ATOM 0 HB2 ASP A 838 -7.101 -4.124 -7.154 1.00 0.00 H new ATOM 0 HB3 ASP A 838 -6.214 -5.607 -7.447 1.00 0.00 H new ATOM 354 N ASN A 839 -5.782 -6.313 -4.069 1.00 0.00 N ATOM 355 CA ASN A 839 -5.369 -7.493 -3.315 1.00 0.00 C ATOM 356 C ASN A 839 -4.057 -7.243 -2.582 1.00 0.00 C ATOM 357 O ASN A 839 -2.971 -7.558 -3.087 1.00 0.00 O ATOM 358 CB ASN A 839 -5.231 -8.704 -4.239 1.00 0.00 C ATOM 359 CG ASN A 839 -5.065 -9.970 -3.407 1.00 0.00 C ATOM 360 OD1 ASN A 839 -4.175 -10.044 -2.559 1.00 0.00 O ATOM 361 ND2 ASN A 839 -5.870 -10.969 -3.594 1.00 0.00 N ATOM 0 H ASN A 839 -6.717 -5.976 -3.838 1.00 0.00 H new ATOM 0 HA ASN A 839 -6.142 -7.702 -2.576 1.00 0.00 H new ATOM 0 HB2 ASN A 839 -6.111 -8.789 -4.876 1.00 0.00 H new ATOM 0 HB3 ASN A 839 -4.372 -8.575 -4.897 1.00 0.00 H new ATOM 0 HD21 ASN A 839 -5.767 -11.818 -3.038 1.00 0.00 H new ATOM 0 HD22 ASN A 839 -6.607 -10.906 -4.297 1.00 0.00 H new ATOM 368 N VAL A 840 -4.163 -6.681 -1.388 1.00 0.00 N ATOM 369 CA VAL A 840 -2.992 -6.392 -0.573 1.00 0.00 C ATOM 370 C VAL A 840 -2.040 -7.590 -0.552 1.00 0.00 C ATOM 371 O VAL A 840 -0.833 -7.445 -0.776 1.00 0.00 O ATOM 372 CB VAL A 840 -3.425 -6.019 0.854 1.00 0.00 C ATOM 373 CG1 VAL A 840 -4.211 -4.706 0.817 1.00 0.00 C ATOM 374 CG2 VAL A 840 -4.323 -7.123 1.437 1.00 0.00 C ATOM 0 H VAL A 840 -5.050 -6.415 -0.960 1.00 0.00 H new ATOM 0 HA VAL A 840 -2.461 -5.547 -1.010 1.00 0.00 H new ATOM 0 HB VAL A 840 -2.538 -5.907 1.478 1.00 0.00 H new ATOM 0 HG11 VAL A 840 -4.520 -4.438 1.827 1.00 0.00 H new ATOM 0 HG12 VAL A 840 -3.581 -3.916 0.409 1.00 0.00 H new ATOM 0 HG13 VAL A 840 -5.093 -4.828 0.188 1.00 0.00 H new ATOM 0 HG21 VAL A 840 -4.625 -6.850 2.448 1.00 0.00 H new ATOM 0 HG22 VAL A 840 -5.209 -7.239 0.813 1.00 0.00 H new ATOM 0 HG23 VAL A 840 -3.772 -8.063 1.464 1.00 0.00 H new ATOM 384 N GLN A 841 -2.597 -8.777 -0.312 1.00 0.00 N ATOM 385 CA GLN A 841 -1.798 -9.997 -0.299 1.00 0.00 C ATOM 386 C GLN A 841 -0.983 -10.082 -1.577 1.00 0.00 C ATOM 387 O GLN A 841 0.250 -10.186 -1.544 1.00 0.00 O ATOM 388 CB GLN A 841 -2.706 -11.234 -0.173 1.00 0.00 C ATOM 389 CG GLN A 841 -2.800 -11.669 1.296 1.00 0.00 C ATOM 390 CD GLN A 841 -1.501 -12.344 1.729 1.00 0.00 C ATOM 391 OE1 GLN A 841 -0.718 -12.788 0.888 1.00 0.00 O ATOM 392 NE2 GLN A 841 -1.221 -12.443 2.990 1.00 0.00 N ATOM 0 H GLN A 841 -3.590 -8.917 -0.126 1.00 0.00 H new ATOM 0 HA GLN A 841 -1.127 -9.971 0.560 1.00 0.00 H new ATOM 0 HB2 GLN A 841 -3.700 -11.006 -0.558 1.00 0.00 H new ATOM 0 HB3 GLN A 841 -2.309 -12.050 -0.778 1.00 0.00 H new ATOM 0 HG2 GLN A 841 -2.997 -10.803 1.928 1.00 0.00 H new ATOM 0 HG3 GLN A 841 -3.637 -12.355 1.427 1.00 0.00 H new ATOM 0 HE21 GLN A 841 -1.869 -12.075 3.687 1.00 0.00 H new ATOM 0 HE22 GLN A 841 -0.352 -12.888 3.286 1.00 0.00 H new ATOM 401 N PHE A 842 -1.673 -9.994 -2.700 1.00 0.00 N ATOM 402 CA PHE A 842 -1.018 -10.017 -3.992 1.00 0.00 C ATOM 403 C PHE A 842 0.003 -8.901 -4.065 1.00 0.00 C ATOM 404 O PHE A 842 1.155 -9.126 -4.419 1.00 0.00 O ATOM 405 CB PHE A 842 -2.050 -9.853 -5.113 1.00 0.00 C ATOM 406 CG PHE A 842 -1.447 -10.249 -6.445 1.00 0.00 C ATOM 407 CD1 PHE A 842 -0.795 -11.482 -6.588 1.00 0.00 C ATOM 408 CD2 PHE A 842 -1.551 -9.385 -7.541 1.00 0.00 C ATOM 409 CE1 PHE A 842 -0.249 -11.845 -7.822 1.00 0.00 C ATOM 410 CE2 PHE A 842 -1.005 -9.752 -8.775 1.00 0.00 C ATOM 411 CZ PHE A 842 -0.355 -10.980 -8.916 1.00 0.00 C ATOM 0 H PHE A 842 -2.688 -9.906 -2.741 1.00 0.00 H new ATOM 0 HA PHE A 842 -0.515 -10.976 -4.117 1.00 0.00 H new ATOM 0 HB2 PHE A 842 -2.925 -10.469 -4.904 1.00 0.00 H new ATOM 0 HB3 PHE A 842 -2.391 -8.819 -5.154 1.00 0.00 H new ATOM 0 HD1 PHE A 842 -0.715 -12.151 -5.744 1.00 0.00 H new ATOM 0 HD2 PHE A 842 -2.053 -8.435 -7.434 1.00 0.00 H new ATOM 0 HE1 PHE A 842 0.255 -12.794 -7.931 1.00 0.00 H new ATOM 0 HE2 PHE A 842 -1.086 -9.085 -9.620 1.00 0.00 H new ATOM 0 HZ PHE A 842 0.066 -11.262 -9.870 1.00 0.00 H new ATOM 417 N MET A 843 -0.423 -7.696 -3.701 1.00 0.00 N ATOM 418 CA MET A 843 0.468 -6.540 -3.712 1.00 0.00 C ATOM 419 C MET A 843 1.797 -6.888 -3.050 1.00 0.00 C ATOM 420 O MET A 843 2.861 -6.773 -3.667 1.00 0.00 O ATOM 421 CB MET A 843 -0.183 -5.368 -2.962 1.00 0.00 C ATOM 422 CG MET A 843 0.462 -4.046 -3.396 1.00 0.00 C ATOM 423 SD MET A 843 -0.046 -2.731 -2.253 1.00 0.00 S ATOM 424 CE MET A 843 1.496 -1.775 -2.271 1.00 0.00 C ATOM 0 H MET A 843 -1.375 -7.494 -3.396 1.00 0.00 H new ATOM 0 HA MET A 843 0.649 -6.253 -4.748 1.00 0.00 H new ATOM 0 HB2 MET A 843 -1.253 -5.344 -3.166 1.00 0.00 H new ATOM 0 HB3 MET A 843 -0.066 -5.504 -1.887 1.00 0.00 H new ATOM 0 HG2 MET A 843 1.548 -4.141 -3.400 1.00 0.00 H new ATOM 0 HG3 MET A 843 0.160 -3.797 -4.413 1.00 0.00 H new ATOM 0 HE1 MET A 843 1.819 -1.587 -1.247 1.00 0.00 H new ATOM 0 HE2 MET A 843 2.267 -2.338 -2.798 1.00 0.00 H new ATOM 0 HE3 MET A 843 1.329 -0.825 -2.779 1.00 0.00 H new ATOM 434 N GLY A 844 1.727 -7.341 -1.807 1.00 0.00 N ATOM 435 CA GLY A 844 2.927 -7.714 -1.065 1.00 0.00 C ATOM 436 C GLY A 844 3.629 -8.882 -1.717 1.00 0.00 C ATOM 437 O GLY A 844 4.859 -8.983 -1.682 1.00 0.00 O ATOM 0 H GLY A 844 0.856 -7.460 -1.290 1.00 0.00 H new ATOM 0 HA2 GLY A 844 3.605 -6.862 -1.012 1.00 0.00 H new ATOM 0 HA3 GLY A 844 2.659 -7.973 -0.041 1.00 0.00 H new ATOM 441 N SER A 845 2.853 -9.762 -2.313 1.00 0.00 N ATOM 442 CA SER A 845 3.403 -10.929 -2.975 1.00 0.00 C ATOM 443 C SER A 845 3.733 -10.623 -4.431 1.00 0.00 C ATOM 444 O SER A 845 4.045 -11.531 -5.212 1.00 0.00 O ATOM 445 CB SER A 845 2.409 -12.080 -2.902 1.00 0.00 C ATOM 446 OG SER A 845 1.748 -12.056 -1.634 1.00 0.00 O ATOM 0 H SER A 845 1.836 -9.692 -2.353 1.00 0.00 H new ATOM 0 HA SER A 845 4.324 -11.211 -2.466 1.00 0.00 H new ATOM 0 HB2 SER A 845 1.679 -11.996 -3.707 1.00 0.00 H new ATOM 0 HB3 SER A 845 2.925 -13.030 -3.038 1.00 0.00 H new ATOM 0 HG SER A 845 0.987 -11.440 -1.673 1.00 0.00 H new ATOM 452 N ASN A 846 3.640 -9.353 -4.805 1.00 0.00 N ATOM 453 CA ASN A 846 3.906 -8.958 -6.182 1.00 0.00 C ATOM 454 C ASN A 846 4.870 -7.790 -6.264 1.00 0.00 C ATOM 455 O ASN A 846 5.843 -7.843 -7.018 1.00 0.00 O ATOM 456 CB ASN A 846 2.605 -8.596 -6.902 1.00 0.00 C ATOM 457 CG ASN A 846 2.844 -8.483 -8.410 1.00 0.00 C ATOM 458 OD1 ASN A 846 1.892 -8.519 -9.189 1.00 0.00 O ATOM 459 ND2 ASN A 846 4.052 -8.355 -8.876 1.00 0.00 N ATOM 0 H ASN A 846 3.385 -8.587 -4.182 1.00 0.00 H new ATOM 0 HA ASN A 846 4.369 -9.815 -6.672 1.00 0.00 H new ATOM 0 HB2 ASN A 846 1.848 -9.355 -6.703 1.00 0.00 H new ATOM 0 HB3 ASN A 846 2.219 -7.652 -6.517 1.00 0.00 H new ATOM 0 HD21 ASN A 846 4.206 -8.285 -9.882 1.00 0.00 H new ATOM 0 HD22 ASN A 846 4.845 -8.325 -8.235 1.00 0.00 H new ATOM 466 N VAL A 847 4.581 -6.711 -5.550 1.00 0.00 N ATOM 467 CA VAL A 847 5.427 -5.527 -5.637 1.00 0.00 C ATOM 468 C VAL A 847 5.423 -4.723 -4.339 1.00 0.00 C ATOM 469 O VAL A 847 4.369 -4.357 -3.820 1.00 0.00 O ATOM 470 CB VAL A 847 4.982 -4.648 -6.826 1.00 0.00 C ATOM 471 CG1 VAL A 847 3.452 -4.578 -6.880 1.00 0.00 C ATOM 472 CG2 VAL A 847 5.552 -3.229 -6.680 1.00 0.00 C ATOM 0 H VAL A 847 3.785 -6.629 -4.917 1.00 0.00 H new ATOM 0 HA VAL A 847 6.452 -5.861 -5.801 1.00 0.00 H new ATOM 0 HB VAL A 847 5.359 -5.092 -7.747 1.00 0.00 H new ATOM 0 HG11 VAL A 847 3.146 -3.956 -7.721 1.00 0.00 H new ATOM 0 HG12 VAL A 847 3.046 -5.582 -7.004 1.00 0.00 H new ATOM 0 HG13 VAL A 847 3.075 -4.146 -5.953 1.00 0.00 H new ATOM 0 HG21 VAL A 847 5.231 -2.619 -7.525 1.00 0.00 H new ATOM 0 HG22 VAL A 847 5.189 -2.785 -5.753 1.00 0.00 H new ATOM 0 HG23 VAL A 847 6.641 -3.275 -6.659 1.00 0.00 H new ATOM 482 N MET A 848 6.619 -4.407 -3.866 1.00 0.00 N ATOM 483 CA MET A 848 6.800 -3.584 -2.680 1.00 0.00 C ATOM 484 C MET A 848 7.972 -2.643 -2.915 1.00 0.00 C ATOM 485 O MET A 848 9.128 -3.067 -2.877 1.00 0.00 O ATOM 486 CB MET A 848 7.078 -4.468 -1.452 1.00 0.00 C ATOM 487 CG MET A 848 8.063 -5.585 -1.823 1.00 0.00 C ATOM 488 SD MET A 848 9.451 -5.572 -0.665 1.00 0.00 S ATOM 489 CE MET A 848 10.453 -6.824 -1.501 1.00 0.00 C ATOM 0 H MET A 848 7.492 -4.714 -4.294 1.00 0.00 H new ATOM 0 HA MET A 848 5.892 -3.011 -2.492 1.00 0.00 H new ATOM 0 HB2 MET A 848 7.489 -3.863 -0.643 1.00 0.00 H new ATOM 0 HB3 MET A 848 6.147 -4.900 -1.086 1.00 0.00 H new ATOM 0 HG2 MET A 848 7.561 -6.552 -1.795 1.00 0.00 H new ATOM 0 HG3 MET A 848 8.424 -5.443 -2.842 1.00 0.00 H new ATOM 0 HE1 MET A 848 11.378 -6.979 -0.946 1.00 0.00 H new ATOM 0 HE2 MET A 848 9.898 -7.761 -1.550 1.00 0.00 H new ATOM 0 HE3 MET A 848 10.687 -6.488 -2.511 1.00 0.00 H new ATOM 499 N GLU A 849 7.686 -1.387 -3.212 1.00 0.00 N ATOM 500 CA GLU A 849 8.750 -0.436 -3.515 1.00 0.00 C ATOM 501 C GLU A 849 8.402 0.965 -3.053 1.00 0.00 C ATOM 502 O GLU A 849 7.234 1.303 -2.874 1.00 0.00 O ATOM 503 CB GLU A 849 9.019 -0.419 -5.031 1.00 0.00 C ATOM 504 CG GLU A 849 10.429 -0.952 -5.318 1.00 0.00 C ATOM 505 CD GLU A 849 11.433 0.195 -5.359 1.00 0.00 C ATOM 506 OE1 GLU A 849 11.223 1.175 -4.667 1.00 0.00 O ATOM 507 OE2 GLU A 849 12.400 0.074 -6.075 1.00 0.00 O ATOM 0 H GLU A 849 6.742 -1.003 -3.251 1.00 0.00 H new ATOM 0 HA GLU A 849 9.642 -0.758 -2.978 1.00 0.00 H new ATOM 0 HB2 GLU A 849 8.278 -1.029 -5.547 1.00 0.00 H new ATOM 0 HB3 GLU A 849 8.919 0.596 -5.415 1.00 0.00 H new ATOM 0 HG2 GLU A 849 10.717 -1.669 -4.549 1.00 0.00 H new ATOM 0 HG3 GLU A 849 10.437 -1.485 -6.269 1.00 0.00 H new ATOM 510 N ASP A 850 9.427 1.798 -2.956 1.00 0.00 N ATOM 511 CA ASP A 850 9.253 3.196 -2.612 1.00 0.00 C ATOM 512 C ASP A 850 8.602 3.902 -3.780 1.00 0.00 C ATOM 513 O ASP A 850 7.754 4.785 -3.609 1.00 0.00 O ATOM 514 CB ASP A 850 10.615 3.837 -2.322 1.00 0.00 C ATOM 515 CG ASP A 850 10.452 5.005 -1.381 1.00 0.00 C ATOM 516 OD1 ASP A 850 9.795 5.953 -1.747 1.00 0.00 O ATOM 517 OD2 ASP A 850 10.988 4.943 -0.298 1.00 0.00 O ATOM 0 H ASP A 850 10.397 1.523 -3.113 1.00 0.00 H new ATOM 0 HA ASP A 850 8.627 3.282 -1.724 1.00 0.00 H new ATOM 0 HB2 ASP A 850 11.287 3.099 -1.884 1.00 0.00 H new ATOM 0 HB3 ASP A 850 11.073 4.172 -3.253 1.00 0.00 H new ATOM 520 N GLN A 851 8.986 3.473 -4.977 1.00 0.00 N ATOM 521 CA GLN A 851 8.432 4.020 -6.203 1.00 0.00 C ATOM 522 C GLN A 851 6.917 4.006 -6.140 1.00 0.00 C ATOM 523 O GLN A 851 6.259 4.945 -6.586 1.00 0.00 O ATOM 524 CB GLN A 851 8.893 3.194 -7.409 1.00 0.00 C ATOM 525 CG GLN A 851 10.418 3.243 -7.537 1.00 0.00 C ATOM 526 CD GLN A 851 10.832 2.832 -8.945 1.00 0.00 C ATOM 527 OE1 GLN A 851 11.941 3.144 -9.384 1.00 0.00 O ATOM 528 NE2 GLN A 851 10.008 2.152 -9.687 1.00 0.00 N ATOM 0 H GLN A 851 9.684 2.743 -5.121 1.00 0.00 H new ATOM 0 HA GLN A 851 8.784 5.046 -6.313 1.00 0.00 H new ATOM 0 HB2 GLN A 851 8.564 2.161 -7.298 1.00 0.00 H new ATOM 0 HB3 GLN A 851 8.433 3.579 -8.319 1.00 0.00 H new ATOM 0 HG2 GLN A 851 10.778 4.249 -7.321 1.00 0.00 H new ATOM 0 HG3 GLN A 851 10.875 2.577 -6.805 1.00 0.00 H new ATOM 0 HE21 GLN A 851 9.090 1.893 -9.325 1.00 0.00 H new ATOM 0 HE22 GLN A 851 10.280 1.877 -10.631 1.00 0.00 H new ATOM 537 N ASP A 852 6.372 2.925 -5.595 1.00 0.00 N ATOM 538 CA ASP A 852 4.929 2.770 -5.482 1.00 0.00 C ATOM 539 C ASP A 852 4.338 3.876 -4.637 1.00 0.00 C ATOM 540 O ASP A 852 3.483 4.633 -5.094 1.00 0.00 O ATOM 541 CB ASP A 852 4.581 1.413 -4.866 1.00 0.00 C ATOM 542 CG ASP A 852 3.084 1.326 -4.634 1.00 0.00 C ATOM 543 OD1 ASP A 852 2.357 1.368 -5.605 1.00 0.00 O ATOM 544 OD2 ASP A 852 2.688 1.228 -3.492 1.00 0.00 O ATOM 0 H ASP A 852 6.910 2.142 -5.224 1.00 0.00 H new ATOM 0 HA ASP A 852 4.506 2.825 -6.485 1.00 0.00 H new ATOM 0 HB2 ASP A 852 4.904 0.609 -5.527 1.00 0.00 H new ATOM 0 HB3 ASP A 852 5.113 1.283 -3.924 1.00 0.00 H new ATOM 547 N LEU A 853 4.826 3.994 -3.418 1.00 0.00 N ATOM 548 CA LEU A 853 4.348 5.027 -2.517 1.00 0.00 C ATOM 549 C LEU A 853 4.497 6.380 -3.184 1.00 0.00 C ATOM 550 O LEU A 853 3.605 7.234 -3.106 1.00 0.00 O ATOM 551 CB LEU A 853 5.144 4.993 -1.212 1.00 0.00 C ATOM 552 CG LEU A 853 5.096 3.577 -0.615 1.00 0.00 C ATOM 553 CD1 LEU A 853 6.236 3.404 0.388 1.00 0.00 C ATOM 554 CD2 LEU A 853 3.753 3.358 0.092 1.00 0.00 C ATOM 0 H LEU A 853 5.550 3.391 -3.029 1.00 0.00 H new ATOM 0 HA LEU A 853 3.297 4.851 -2.287 1.00 0.00 H new ATOM 0 HB2 LEU A 853 6.178 5.286 -1.397 1.00 0.00 H new ATOM 0 HB3 LEU A 853 4.731 5.711 -0.504 1.00 0.00 H new ATOM 0 HG LEU A 853 5.204 2.846 -1.416 1.00 0.00 H new ATOM 0 HD11 LEU A 853 6.200 2.400 0.810 1.00 0.00 H new ATOM 0 HD12 LEU A 853 7.191 3.551 -0.117 1.00 0.00 H new ATOM 0 HD13 LEU A 853 6.132 4.137 1.188 1.00 0.00 H new ATOM 0 HD21 LEU A 853 3.723 2.353 0.514 1.00 0.00 H new ATOM 0 HD22 LEU A 853 3.639 4.090 0.891 1.00 0.00 H new ATOM 0 HD23 LEU A 853 2.941 3.475 -0.626 1.00 0.00 H new ATOM 566 N LEU A 854 5.597 6.546 -3.895 1.00 0.00 N ATOM 567 CA LEU A 854 5.833 7.763 -4.652 1.00 0.00 C ATOM 568 C LEU A 854 4.789 7.887 -5.759 1.00 0.00 C ATOM 569 O LEU A 854 4.158 8.933 -5.925 1.00 0.00 O ATOM 570 CB LEU A 854 7.238 7.739 -5.270 1.00 0.00 C ATOM 571 CG LEU A 854 8.133 8.772 -4.576 1.00 0.00 C ATOM 572 CD1 LEU A 854 8.573 8.242 -3.211 1.00 0.00 C ATOM 573 CD2 LEU A 854 9.369 9.033 -5.440 1.00 0.00 C ATOM 0 H LEU A 854 6.342 5.853 -3.965 1.00 0.00 H new ATOM 0 HA LEU A 854 5.757 8.618 -3.980 1.00 0.00 H new ATOM 0 HB2 LEU A 854 7.672 6.744 -5.170 1.00 0.00 H new ATOM 0 HB3 LEU A 854 7.179 7.955 -6.337 1.00 0.00 H new ATOM 0 HG LEU A 854 7.575 9.699 -4.440 1.00 0.00 H new ATOM 0 HD11 LEU A 854 9.209 8.980 -2.722 1.00 0.00 H new ATOM 0 HD12 LEU A 854 7.695 8.054 -2.594 1.00 0.00 H new ATOM 0 HD13 LEU A 854 9.129 7.314 -3.343 1.00 0.00 H new ATOM 0 HD21 LEU A 854 10.008 9.767 -4.949 1.00 0.00 H new ATOM 0 HD22 LEU A 854 9.922 8.103 -5.574 1.00 0.00 H new ATOM 0 HD23 LEU A 854 9.059 9.414 -6.413 1.00 0.00 H new ATOM 585 N GLU A 855 4.602 6.802 -6.503 1.00 0.00 N ATOM 586 CA GLU A 855 3.634 6.770 -7.591 1.00 0.00 C ATOM 587 C GLU A 855 2.290 7.298 -7.133 1.00 0.00 C ATOM 588 O GLU A 855 1.682 8.137 -7.802 1.00 0.00 O ATOM 589 CB GLU A 855 3.470 5.341 -8.115 1.00 0.00 C ATOM 590 CG GLU A 855 4.513 5.061 -9.198 1.00 0.00 C ATOM 591 CD GLU A 855 3.845 4.457 -10.410 1.00 0.00 C ATOM 592 OE1 GLU A 855 2.905 5.050 -10.899 1.00 0.00 O ATOM 593 OE2 GLU A 855 4.277 3.413 -10.835 1.00 0.00 O ATOM 0 H GLU A 855 5.112 5.929 -6.370 1.00 0.00 H new ATOM 0 HA GLU A 855 4.008 7.408 -8.392 1.00 0.00 H new ATOM 0 HB2 GLU A 855 3.582 4.629 -7.297 1.00 0.00 H new ATOM 0 HB3 GLU A 855 2.467 5.206 -8.520 1.00 0.00 H new ATOM 0 HG2 GLU A 855 5.020 5.985 -9.474 1.00 0.00 H new ATOM 0 HG3 GLU A 855 5.274 4.382 -8.815 1.00 0.00 H new ATOM 596 N ILE A 856 1.821 6.803 -6.001 1.00 0.00 N ATOM 597 CA ILE A 856 0.536 7.239 -5.464 1.00 0.00 C ATOM 598 C ILE A 856 0.695 8.536 -4.683 1.00 0.00 C ATOM 599 O ILE A 856 -0.253 9.020 -4.059 1.00 0.00 O ATOM 600 CB ILE A 856 -0.101 6.152 -4.571 1.00 0.00 C ATOM 601 CG1 ILE A 856 0.919 5.045 -4.262 1.00 0.00 C ATOM 602 CG2 ILE A 856 -1.289 5.538 -5.300 1.00 0.00 C ATOM 603 CD1 ILE A 856 0.285 4.000 -3.342 1.00 0.00 C ATOM 0 H ILE A 856 2.304 6.104 -5.437 1.00 0.00 H new ATOM 0 HA ILE A 856 -0.132 7.415 -6.308 1.00 0.00 H new ATOM 0 HB ILE A 856 -0.425 6.610 -3.636 1.00 0.00 H new ATOM 0 HG12 ILE A 856 1.251 4.575 -5.188 1.00 0.00 H new ATOM 0 HG13 ILE A 856 1.802 5.473 -3.787 1.00 0.00 H new ATOM 0 HG21 ILE A 856 -1.743 4.770 -4.674 1.00 0.00 H new ATOM 0 HG22 ILE A 856 -2.025 6.313 -5.514 1.00 0.00 H new ATOM 0 HG23 ILE A 856 -0.951 5.091 -6.235 1.00 0.00 H new ATOM 0 HD11 ILE A 856 1.012 3.217 -3.126 1.00 0.00 H new ATOM 0 HD12 ILE A 856 -0.025 4.475 -2.411 1.00 0.00 H new ATOM 0 HD13 ILE A 856 -0.584 3.562 -3.833 1.00 0.00 H new ATOM 614 N GLY A 857 1.888 9.098 -4.729 1.00 0.00 N ATOM 615 CA GLY A 857 2.167 10.340 -4.030 1.00 0.00 C ATOM 616 C GLY A 857 1.870 10.203 -2.549 1.00 0.00 C ATOM 617 O GLY A 857 1.317 11.119 -1.927 1.00 0.00 O ATOM 0 H GLY A 857 2.681 8.714 -5.243 1.00 0.00 H new ATOM 0 HA2 GLY A 857 3.212 10.616 -4.172 1.00 0.00 H new ATOM 0 HA3 GLY A 857 1.565 11.144 -4.453 1.00 0.00 H new ATOM 621 N ILE A 858 2.237 9.065 -1.981 1.00 0.00 N ATOM 622 CA ILE A 858 2.014 8.826 -0.565 1.00 0.00 C ATOM 623 C ILE A 858 2.887 9.764 0.260 1.00 0.00 C ATOM 624 O ILE A 858 4.078 9.934 -0.031 1.00 0.00 O ATOM 625 CB ILE A 858 2.331 7.370 -0.216 1.00 0.00 C ATOM 626 CG1 ILE A 858 1.409 6.429 -1.014 1.00 0.00 C ATOM 627 CG2 ILE A 858 2.115 7.142 1.276 1.00 0.00 C ATOM 628 CD1 ILE A 858 -0.045 6.587 -0.539 1.00 0.00 C ATOM 0 H ILE A 858 2.688 8.296 -2.476 1.00 0.00 H new ATOM 0 HA ILE A 858 0.966 9.018 -0.335 1.00 0.00 H new ATOM 0 HB ILE A 858 3.370 7.161 -0.471 1.00 0.00 H new ATOM 0 HG12 ILE A 858 1.479 6.655 -2.078 1.00 0.00 H new ATOM 0 HG13 ILE A 858 1.732 5.396 -0.886 1.00 0.00 H new ATOM 0 HG21 ILE A 858 2.341 6.105 1.522 1.00 0.00 H new ATOM 0 HG22 ILE A 858 2.772 7.801 1.844 1.00 0.00 H new ATOM 0 HG23 ILE A 858 1.077 7.357 1.530 1.00 0.00 H new ATOM 0 HD11 ILE A 858 -0.689 5.918 -1.109 1.00 0.00 H new ATOM 0 HD12 ILE A 858 -0.111 6.339 0.520 1.00 0.00 H new ATOM 0 HD13 ILE A 858 -0.367 7.617 -0.691 1.00 0.00 H new ATOM 639 N LEU A 859 2.291 10.394 1.260 1.00 0.00 N ATOM 640 CA LEU A 859 3.015 11.345 2.097 1.00 0.00 C ATOM 641 C LEU A 859 3.525 10.698 3.380 1.00 0.00 C ATOM 642 O LEU A 859 4.727 10.474 3.537 1.00 0.00 O ATOM 643 CB LEU A 859 2.119 12.541 2.435 1.00 0.00 C ATOM 644 CG LEU A 859 2.061 13.502 1.240 1.00 0.00 C ATOM 645 CD1 LEU A 859 1.107 14.651 1.555 1.00 0.00 C ATOM 646 CD2 LEU A 859 3.458 14.071 0.960 1.00 0.00 C ATOM 0 H LEU A 859 1.311 10.267 1.513 1.00 0.00 H new ATOM 0 HA LEU A 859 3.881 11.688 1.530 1.00 0.00 H new ATOM 0 HB2 LEU A 859 1.116 12.196 2.685 1.00 0.00 H new ATOM 0 HB3 LEU A 859 2.505 13.060 3.312 1.00 0.00 H new ATOM 0 HG LEU A 859 1.708 12.959 0.363 1.00 0.00 H new ATOM 0 HD11 LEU A 859 1.066 15.333 0.706 1.00 0.00 H new ATOM 0 HD12 LEU A 859 0.111 14.254 1.750 1.00 0.00 H new ATOM 0 HD13 LEU A 859 1.462 15.188 2.435 1.00 0.00 H new ATOM 0 HD21 LEU A 859 3.410 14.752 0.111 1.00 0.00 H new ATOM 0 HD22 LEU A 859 3.814 14.610 1.838 1.00 0.00 H new ATOM 0 HD23 LEU A 859 4.144 13.255 0.732 1.00 0.00 H new ATOM 658 N ASN A 860 2.610 10.449 4.315 1.00 0.00 N ATOM 659 CA ASN A 860 2.969 9.882 5.619 1.00 0.00 C ATOM 660 C ASN A 860 4.008 8.770 5.492 1.00 0.00 C ATOM 661 O ASN A 860 3.683 7.635 5.123 1.00 0.00 O ATOM 662 CB ASN A 860 1.725 9.351 6.336 1.00 0.00 C ATOM 663 CG ASN A 860 2.085 8.926 7.759 1.00 0.00 C ATOM 664 OD1 ASN A 860 2.929 8.051 7.951 1.00 0.00 O ATOM 665 ND2 ASN A 860 1.496 9.493 8.770 1.00 0.00 N ATOM 0 H ASN A 860 1.613 10.630 4.196 1.00 0.00 H new ATOM 0 HA ASN A 860 3.410 10.686 6.208 1.00 0.00 H new ATOM 0 HB2 ASN A 860 0.953 10.120 6.361 1.00 0.00 H new ATOM 0 HB3 ASN A 860 1.313 8.504 5.788 1.00 0.00 H new ATOM 0 HD21 ASN A 860 1.734 9.213 9.722 1.00 0.00 H new ATOM 0 HD22 ASN A 860 0.796 10.218 8.612 1.00 0.00 H new ATOM 672 N SER A 861 5.251 9.096 5.818 1.00 0.00 N ATOM 673 CA SER A 861 6.333 8.128 5.761 1.00 0.00 C ATOM 674 C SER A 861 6.013 6.917 6.633 1.00 0.00 C ATOM 675 O SER A 861 6.301 5.778 6.262 1.00 0.00 O ATOM 676 CB SER A 861 7.637 8.780 6.220 1.00 0.00 C ATOM 677 OG SER A 861 7.493 10.204 6.181 1.00 0.00 O ATOM 0 H SER A 861 5.534 10.027 6.125 1.00 0.00 H new ATOM 0 HA SER A 861 6.447 7.790 4.731 1.00 0.00 H new ATOM 0 HB2 SER A 861 7.883 8.455 7.231 1.00 0.00 H new ATOM 0 HB3 SER A 861 8.459 8.468 5.576 1.00 0.00 H new ATOM 0 HG SER A 861 8.327 10.625 6.476 1.00 0.00 H new ATOM 683 N GLY A 862 5.390 7.167 7.775 1.00 0.00 N ATOM 684 CA GLY A 862 5.004 6.093 8.678 1.00 0.00 C ATOM 685 C GLY A 862 4.101 5.121 7.961 1.00 0.00 C ATOM 686 O GLY A 862 4.368 3.918 7.917 1.00 0.00 O ATOM 0 H GLY A 862 5.141 8.102 8.098 1.00 0.00 H new ATOM 0 HA2 GLY A 862 5.892 5.577 9.044 1.00 0.00 H new ATOM 0 HA3 GLY A 862 4.493 6.504 9.549 1.00 0.00 H new ATOM 690 N HIS A 863 3.058 5.649 7.351 1.00 0.00 N ATOM 691 CA HIS A 863 2.142 4.828 6.591 1.00 0.00 C ATOM 692 C HIS A 863 2.881 4.150 5.455 1.00 0.00 C ATOM 693 O HIS A 863 2.642 2.982 5.159 1.00 0.00 O ATOM 694 CB HIS A 863 0.993 5.669 6.037 1.00 0.00 C ATOM 695 CG HIS A 863 0.316 6.408 7.155 1.00 0.00 C ATOM 696 ND1 HIS A 863 0.635 6.189 8.487 1.00 0.00 N ATOM 697 CD2 HIS A 863 -0.678 7.355 7.158 1.00 0.00 C ATOM 698 CE1 HIS A 863 -0.157 6.986 9.228 1.00 0.00 C ATOM 699 NE2 HIS A 863 -0.975 7.717 8.469 1.00 0.00 N ATOM 0 H HIS A 863 2.826 6.642 7.368 1.00 0.00 H new ATOM 0 HA HIS A 863 1.725 4.070 7.254 1.00 0.00 H new ATOM 0 HB2 HIS A 863 1.371 6.376 5.299 1.00 0.00 H new ATOM 0 HB3 HIS A 863 0.275 5.028 5.526 1.00 0.00 H new ATOM 0 HD2 HIS A 863 -1.157 7.758 6.278 1.00 0.00 H new ATOM 0 HE1 HIS A 863 -0.133 7.029 10.307 1.00 0.00 H new ATOM 0 HE2 HIS A 863 -1.669 8.396 8.782 1.00 0.00 H new ATOM 704 N ARG A 864 3.794 4.884 4.823 1.00 0.00 N ATOM 705 CA ARG A 864 4.575 4.330 3.724 1.00 0.00 C ATOM 706 C ARG A 864 5.288 3.058 4.167 1.00 0.00 C ATOM 707 O ARG A 864 5.091 1.988 3.581 1.00 0.00 O ATOM 708 CB ARG A 864 5.617 5.341 3.239 1.00 0.00 C ATOM 709 CG ARG A 864 4.957 6.422 2.372 1.00 0.00 C ATOM 710 CD ARG A 864 6.040 7.229 1.632 1.00 0.00 C ATOM 711 NE ARG A 864 7.368 6.687 1.939 1.00 0.00 N ATOM 712 CZ ARG A 864 8.253 6.388 0.987 1.00 0.00 C ATOM 713 NH1 ARG A 864 8.013 6.697 -0.262 1.00 0.00 N ATOM 714 NH2 ARG A 864 9.374 5.810 1.312 1.00 0.00 N ATOM 0 H ARG A 864 4.009 5.855 5.051 1.00 0.00 H new ATOM 0 HA ARG A 864 3.889 4.099 2.909 1.00 0.00 H new ATOM 0 HB2 ARG A 864 6.109 5.803 4.095 1.00 0.00 H new ATOM 0 HB3 ARG A 864 6.390 4.829 2.666 1.00 0.00 H new ATOM 0 HG2 ARG A 864 4.279 5.961 1.654 1.00 0.00 H new ATOM 0 HG3 ARG A 864 4.358 7.086 2.995 1.00 0.00 H new ATOM 0 HD2 ARG A 864 5.862 7.191 0.557 1.00 0.00 H new ATOM 0 HD3 ARG A 864 5.989 8.277 1.927 1.00 0.00 H new ATOM 0 HE ARG A 864 7.624 6.533 2.914 1.00 0.00 H new ATOM 0 HH11 ARG A 864 7.145 7.170 -0.513 1.00 0.00 H new ATOM 0 HH12 ARG A 864 8.694 6.465 -0.985 1.00 0.00 H new ATOM 0 HH21 ARG A 864 9.570 5.589 2.288 1.00 0.00 H new ATOM 0 HH22 ARG A 864 10.056 5.578 0.590 1.00 0.00 H new ATOM 717 N GLN A 865 6.107 3.173 5.210 1.00 0.00 N ATOM 718 CA GLN A 865 6.835 2.016 5.711 1.00 0.00 C ATOM 719 C GLN A 865 5.875 0.989 6.269 1.00 0.00 C ATOM 720 O GLN A 865 6.069 -0.214 6.091 1.00 0.00 O ATOM 721 CB GLN A 865 7.878 2.416 6.766 1.00 0.00 C ATOM 722 CG GLN A 865 7.225 3.214 7.899 1.00 0.00 C ATOM 723 CD GLN A 865 8.304 3.851 8.767 1.00 0.00 C ATOM 724 OE1 GLN A 865 8.037 4.816 9.487 1.00 0.00 O ATOM 725 NE2 GLN A 865 9.511 3.373 8.744 1.00 0.00 N ATOM 0 H GLN A 865 6.280 4.042 5.716 1.00 0.00 H new ATOM 0 HA GLN A 865 7.372 1.573 4.873 1.00 0.00 H new ATOM 0 HB2 GLN A 865 8.354 1.523 7.171 1.00 0.00 H new ATOM 0 HB3 GLN A 865 8.663 3.012 6.301 1.00 0.00 H new ATOM 0 HG2 GLN A 865 6.575 3.985 7.486 1.00 0.00 H new ATOM 0 HG3 GLN A 865 6.598 2.559 8.504 1.00 0.00 H new ATOM 0 HE21 GLN A 865 9.732 2.575 8.149 1.00 0.00 H new ATOM 0 HE22 GLN A 865 10.238 3.796 9.321 1.00 0.00 H new ATOM 734 N ARG A 866 4.804 1.464 6.898 1.00 0.00 N ATOM 735 CA ARG A 866 3.790 0.561 7.419 1.00 0.00 C ATOM 736 C ARG A 866 3.259 -0.285 6.278 1.00 0.00 C ATOM 737 O ARG A 866 3.289 -1.507 6.335 1.00 0.00 O ATOM 738 CB ARG A 866 2.629 1.347 8.050 1.00 0.00 C ATOM 739 CG ARG A 866 2.964 1.729 9.503 1.00 0.00 C ATOM 740 CD ARG A 866 1.913 1.131 10.462 1.00 0.00 C ATOM 741 NE ARG A 866 2.520 0.092 11.292 1.00 0.00 N ATOM 742 CZ ARG A 866 1.878 -0.457 12.327 1.00 0.00 C ATOM 743 NH1 ARG A 866 0.628 -0.158 12.562 1.00 0.00 N ATOM 744 NH2 ARG A 866 2.493 -1.313 13.087 1.00 0.00 N ATOM 0 H ARG A 866 4.619 2.455 7.056 1.00 0.00 H new ATOM 0 HA ARG A 866 4.238 -0.069 8.187 1.00 0.00 H new ATOM 0 HB2 ARG A 866 2.432 2.247 7.467 1.00 0.00 H new ATOM 0 HB3 ARG A 866 1.720 0.746 8.026 1.00 0.00 H new ATOM 0 HG2 ARG A 866 3.957 1.363 9.764 1.00 0.00 H new ATOM 0 HG3 ARG A 866 2.987 2.814 9.606 1.00 0.00 H new ATOM 0 HD2 ARG A 866 1.499 1.916 11.095 1.00 0.00 H new ATOM 0 HD3 ARG A 866 1.085 0.712 9.890 1.00 0.00 H new ATOM 0 HE ARG A 866 3.465 -0.224 11.074 1.00 0.00 H new ATOM 0 HH11 ARG A 866 0.137 0.498 11.954 1.00 0.00 H new ATOM 0 HH12 ARG A 866 0.143 -0.580 13.354 1.00 0.00 H new ATOM 0 HH21 ARG A 866 3.462 -1.564 12.892 1.00 0.00 H new ATOM 0 HH22 ARG A 866 2.006 -1.734 13.878 1.00 0.00 H new ATOM 747 N ILE A 867 2.805 0.383 5.227 1.00 0.00 N ATOM 748 CA ILE A 867 2.295 -0.299 4.053 1.00 0.00 C ATOM 749 C ILE A 867 3.354 -1.236 3.485 1.00 0.00 C ATOM 750 O ILE A 867 3.098 -2.424 3.284 1.00 0.00 O ATOM 751 CB ILE A 867 1.875 0.731 2.990 1.00 0.00 C ATOM 752 CG1 ILE A 867 0.705 1.577 3.526 1.00 0.00 C ATOM 753 CG2 ILE A 867 1.446 0.016 1.699 1.00 0.00 C ATOM 754 CD1 ILE A 867 -0.626 0.880 3.233 1.00 0.00 C ATOM 0 H ILE A 867 2.781 1.401 5.166 1.00 0.00 H new ATOM 0 HA ILE A 867 1.425 -0.889 4.339 1.00 0.00 H new ATOM 0 HB ILE A 867 2.723 1.379 2.770 1.00 0.00 H new ATOM 0 HG12 ILE A 867 0.817 1.727 4.600 1.00 0.00 H new ATOM 0 HG13 ILE A 867 0.717 2.564 3.063 1.00 0.00 H new ATOM 0 HG21 ILE A 867 1.151 0.755 0.954 1.00 0.00 H new ATOM 0 HG22 ILE A 867 2.279 -0.573 1.315 1.00 0.00 H new ATOM 0 HG23 ILE A 867 0.603 -0.642 1.910 1.00 0.00 H new ATOM 0 HD11 ILE A 867 -1.446 1.487 3.616 1.00 0.00 H new ATOM 0 HD12 ILE A 867 -0.741 0.753 2.157 1.00 0.00 H new ATOM 0 HD13 ILE A 867 -0.640 -0.096 3.717 1.00 0.00 H new ATOM 765 N LEU A 868 4.542 -0.695 3.229 1.00 0.00 N ATOM 766 CA LEU A 868 5.634 -1.488 2.667 1.00 0.00 C ATOM 767 C LEU A 868 5.891 -2.725 3.514 1.00 0.00 C ATOM 768 O LEU A 868 5.891 -3.853 3.007 1.00 0.00 O ATOM 769 CB LEU A 868 6.915 -0.644 2.574 1.00 0.00 C ATOM 770 CG LEU A 868 7.812 -1.181 1.445 1.00 0.00 C ATOM 771 CD1 LEU A 868 7.256 -0.743 0.086 1.00 0.00 C ATOM 772 CD2 LEU A 868 9.230 -0.628 1.612 1.00 0.00 C ATOM 0 H LEU A 868 4.773 0.284 3.400 1.00 0.00 H new ATOM 0 HA LEU A 868 5.343 -1.805 1.665 1.00 0.00 H new ATOM 0 HB2 LEU A 868 6.661 0.399 2.384 1.00 0.00 H new ATOM 0 HB3 LEU A 868 7.451 -0.674 3.523 1.00 0.00 H new ATOM 0 HG LEU A 868 7.834 -2.270 1.493 1.00 0.00 H new ATOM 0 HD11 LEU A 868 7.895 -1.126 -0.709 1.00 0.00 H new ATOM 0 HD12 LEU A 868 6.247 -1.136 -0.038 1.00 0.00 H new ATOM 0 HD13 LEU A 868 7.230 0.346 0.037 1.00 0.00 H new ATOM 0 HD21 LEU A 868 9.865 -1.008 0.812 1.00 0.00 H new ATOM 0 HD22 LEU A 868 9.203 0.461 1.568 1.00 0.00 H new ATOM 0 HD23 LEU A 868 9.632 -0.942 2.575 1.00 0.00 H new ATOM 784 N GLN A 869 6.088 -2.521 4.798 1.00 0.00 N ATOM 785 CA GLN A 869 6.325 -3.633 5.698 1.00 0.00 C ATOM 786 C GLN A 869 5.083 -4.504 5.794 1.00 0.00 C ATOM 787 O GLN A 869 5.175 -5.734 5.827 1.00 0.00 O ATOM 788 CB GLN A 869 6.719 -3.125 7.090 1.00 0.00 C ATOM 789 CG GLN A 869 8.106 -2.474 7.027 1.00 0.00 C ATOM 790 CD GLN A 869 9.169 -3.532 6.757 1.00 0.00 C ATOM 791 OE1 GLN A 869 9.600 -3.703 5.615 1.00 0.00 O ATOM 792 NE2 GLN A 869 9.619 -4.255 7.733 1.00 0.00 N ATOM 0 H GLN A 869 6.089 -1.603 5.242 1.00 0.00 H new ATOM 0 HA GLN A 869 7.146 -4.229 5.300 1.00 0.00 H new ATOM 0 HB2 GLN A 869 5.984 -2.404 7.446 1.00 0.00 H new ATOM 0 HB3 GLN A 869 6.726 -3.951 7.801 1.00 0.00 H new ATOM 0 HG2 GLN A 869 8.126 -1.718 6.242 1.00 0.00 H new ATOM 0 HG3 GLN A 869 8.320 -1.964 7.966 1.00 0.00 H new ATOM 0 HE21 GLN A 869 9.263 -4.114 8.678 1.00 0.00 H new ATOM 0 HE22 GLN A 869 10.329 -4.965 7.556 1.00 0.00 H new ATOM 801 N ALA A 870 3.921 -3.865 5.845 1.00 0.00 N ATOM 802 CA ALA A 870 2.668 -4.591 5.957 1.00 0.00 C ATOM 803 C ALA A 870 2.475 -5.530 4.784 1.00 0.00 C ATOM 804 O ALA A 870 2.214 -6.716 4.977 1.00 0.00 O ATOM 805 CB ALA A 870 1.492 -3.624 6.044 1.00 0.00 C ATOM 0 H ALA A 870 3.823 -2.850 5.811 1.00 0.00 H new ATOM 0 HA ALA A 870 2.709 -5.183 6.871 1.00 0.00 H new ATOM 0 HB1 ALA A 870 0.563 -4.188 6.127 1.00 0.00 H new ATOM 0 HB2 ALA A 870 1.609 -2.986 6.920 1.00 0.00 H new ATOM 0 HB3 ALA A 870 1.462 -3.006 5.147 1.00 0.00 H new ATOM 811 N ILE A 871 2.642 -5.026 3.560 1.00 0.00 N ATOM 812 CA ILE A 871 2.501 -5.889 2.407 1.00 0.00 C ATOM 813 C ILE A 871 3.533 -6.992 2.477 1.00 0.00 C ATOM 814 O ILE A 871 3.229 -8.153 2.232 1.00 0.00 O ATOM 815 CB ILE A 871 2.612 -5.114 1.079 1.00 0.00 C ATOM 816 CG1 ILE A 871 3.972 -4.425 0.960 1.00 0.00 C ATOM 817 CG2 ILE A 871 1.508 -4.066 0.987 1.00 0.00 C ATOM 818 CD1 ILE A 871 4.073 -3.758 -0.414 1.00 0.00 C ATOM 0 H ILE A 871 2.868 -4.053 3.353 1.00 0.00 H new ATOM 0 HA ILE A 871 1.501 -6.323 2.429 1.00 0.00 H new ATOM 0 HB ILE A 871 2.507 -5.830 0.264 1.00 0.00 H new ATOM 0 HG12 ILE A 871 4.088 -3.682 1.749 1.00 0.00 H new ATOM 0 HG13 ILE A 871 4.775 -5.152 1.086 1.00 0.00 H new ATOM 0 HG21 ILE A 871 1.597 -3.525 0.045 1.00 0.00 H new ATOM 0 HG22 ILE A 871 0.536 -4.557 1.033 1.00 0.00 H new ATOM 0 HG23 ILE A 871 1.601 -3.366 1.817 1.00 0.00 H new ATOM 0 HD11 ILE A 871 5.040 -3.264 -0.508 1.00 0.00 H new ATOM 0 HD12 ILE A 871 3.974 -4.514 -1.193 1.00 0.00 H new ATOM 0 HD13 ILE A 871 3.277 -3.021 -0.520 1.00 0.00 H new ATOM 829 N GLN A 872 4.742 -6.635 2.888 1.00 0.00 N ATOM 830 CA GLN A 872 5.793 -7.623 3.058 1.00 0.00 C ATOM 831 C GLN A 872 5.420 -8.593 4.173 1.00 0.00 C ATOM 832 O GLN A 872 5.968 -9.695 4.262 1.00 0.00 O ATOM 833 CB GLN A 872 7.124 -6.940 3.377 1.00 0.00 C ATOM 834 CG GLN A 872 7.764 -6.435 2.079 1.00 0.00 C ATOM 835 CD GLN A 872 8.591 -7.545 1.444 1.00 0.00 C ATOM 836 OE1 GLN A 872 8.037 -8.447 0.800 1.00 0.00 O ATOM 837 NE2 GLN A 872 9.878 -7.548 1.592 1.00 0.00 N ATOM 0 H GLN A 872 5.016 -5.677 3.108 1.00 0.00 H new ATOM 0 HA GLN A 872 5.904 -8.178 2.126 1.00 0.00 H new ATOM 0 HB2 GLN A 872 6.963 -6.108 4.063 1.00 0.00 H new ATOM 0 HB3 GLN A 872 7.794 -7.640 3.877 1.00 0.00 H new ATOM 0 HG2 GLN A 872 6.990 -6.104 1.386 1.00 0.00 H new ATOM 0 HG3 GLN A 872 8.396 -5.572 2.287 1.00 0.00 H new ATOM 0 HE21 GLN A 872 10.332 -6.805 2.123 1.00 0.00 H new ATOM 0 HE22 GLN A 872 10.437 -8.294 1.178 1.00 0.00 H new ATOM 846 N LEU A 873 4.475 -8.181 5.015 1.00 0.00 N ATOM 847 CA LEU A 873 4.006 -9.015 6.121 1.00 0.00 C ATOM 848 C LEU A 873 2.833 -9.882 5.679 1.00 0.00 C ATOM 849 O LEU A 873 2.286 -10.652 6.473 1.00 0.00 O ATOM 850 CB LEU A 873 3.576 -8.132 7.308 1.00 0.00 C ATOM 851 CG LEU A 873 4.338 -8.541 8.579 1.00 0.00 C ATOM 852 CD1 LEU A 873 3.924 -9.952 9.004 1.00 0.00 C ATOM 853 CD2 LEU A 873 5.846 -8.507 8.309 1.00 0.00 C ATOM 0 H LEU A 873 4.017 -7.272 4.953 1.00 0.00 H new ATOM 0 HA LEU A 873 4.826 -9.662 6.432 1.00 0.00 H new ATOM 0 HB2 LEU A 873 3.771 -7.084 7.080 1.00 0.00 H new ATOM 0 HB3 LEU A 873 2.503 -8.228 7.472 1.00 0.00 H new ATOM 0 HG LEU A 873 4.097 -7.842 9.380 1.00 0.00 H new ATOM 0 HD11 LEU A 873 4.468 -10.235 9.905 1.00 0.00 H new ATOM 0 HD12 LEU A 873 2.853 -9.972 9.205 1.00 0.00 H new ATOM 0 HD13 LEU A 873 4.156 -10.656 8.204 1.00 0.00 H new ATOM 0 HD21 LEU A 873 6.384 -8.797 9.212 1.00 0.00 H new ATOM 0 HD22 LEU A 873 6.087 -9.201 7.504 1.00 0.00 H new ATOM 0 HD23 LEU A 873 6.141 -7.498 8.019 1.00 0.00 H new ATOM 865 N LEU A 874 2.428 -9.739 4.426 1.00 0.00 N ATOM 866 CA LEU A 874 1.302 -10.504 3.910 1.00 0.00 C ATOM 867 C LEU A 874 1.740 -11.893 3.422 1.00 0.00 C ATOM 868 O LEU A 874 1.151 -12.900 3.810 1.00 0.00 O ATOM 869 CB LEU A 874 0.592 -9.737 2.782 1.00 0.00 C ATOM 870 CG LEU A 874 -0.089 -8.484 3.353 1.00 0.00 C ATOM 871 CD1 LEU A 874 -0.614 -7.617 2.210 1.00 0.00 C ATOM 872 CD2 LEU A 874 -1.259 -8.895 4.254 1.00 0.00 C ATOM 0 H LEU A 874 2.858 -9.106 3.752 1.00 0.00 H new ATOM 0 HA LEU A 874 0.599 -10.645 4.731 1.00 0.00 H new ATOM 0 HB2 LEU A 874 1.312 -9.453 2.014 1.00 0.00 H new ATOM 0 HB3 LEU A 874 -0.148 -10.378 2.304 1.00 0.00 H new ATOM 0 HG LEU A 874 0.638 -7.918 3.936 1.00 0.00 H new ATOM 0 HD11 LEU A 874 -1.096 -6.729 2.619 1.00 0.00 H new ATOM 0 HD12 LEU A 874 0.216 -7.317 1.570 1.00 0.00 H new ATOM 0 HD13 LEU A 874 -1.337 -8.185 1.624 1.00 0.00 H new ATOM 0 HD21 LEU A 874 -1.739 -8.003 4.657 1.00 0.00 H new ATOM 0 HD22 LEU A 874 -1.983 -9.465 3.672 1.00 0.00 H new ATOM 0 HD23 LEU A 874 -0.888 -9.509 5.075 1.00 0.00 H new ATOM 884 N PRO A 875 2.741 -11.968 2.565 1.00 0.00 N ATOM 885 CA PRO A 875 3.223 -13.269 2.012 1.00 0.00 C ATOM 886 C PRO A 875 4.065 -14.062 3.015 1.00 0.00 C ATOM 887 O PRO A 875 4.426 -15.218 2.757 1.00 0.00 O ATOM 888 CB PRO A 875 4.072 -12.850 0.816 1.00 0.00 C ATOM 889 CG PRO A 875 4.590 -11.495 1.167 1.00 0.00 C ATOM 890 CD PRO A 875 3.517 -10.832 2.032 1.00 0.00 C ATOM 0 HA PRO A 875 2.396 -13.932 1.757 1.00 0.00 H new ATOM 0 HB2 PRO A 875 4.888 -13.553 0.645 1.00 0.00 H new ATOM 0 HB3 PRO A 875 3.479 -12.822 -0.098 1.00 0.00 H new ATOM 0 HG2 PRO A 875 5.534 -11.568 1.707 1.00 0.00 H new ATOM 0 HG3 PRO A 875 4.782 -10.908 0.269 1.00 0.00 H new ATOM 0 HD2 PRO A 875 3.959 -10.239 2.833 1.00 0.00 H new ATOM 0 HD3 PRO A 875 2.890 -10.160 1.446 1.00 0.00 H new ATOM 898 N LYS A 876 4.398 -13.437 4.135 1.00 0.00 N ATOM 899 CA LYS A 876 5.217 -14.084 5.153 1.00 0.00 C ATOM 900 C LYS A 876 5.071 -13.371 6.487 1.00 0.00 C ATOM 901 O LYS A 876 4.981 -14.040 7.487 1.00 0.00 O ATOM 902 CB LYS A 876 6.693 -14.085 4.731 1.00 0.00 C ATOM 903 CG LYS A 876 7.029 -12.770 4.006 1.00 0.00 C ATOM 904 CD LYS A 876 8.397 -12.243 4.477 1.00 0.00 C ATOM 905 CE LYS A 876 8.282 -11.653 5.893 1.00 0.00 C ATOM 906 NZ LYS A 876 7.029 -10.862 6.013 1.00 0.00 N ATOM 0 H LYS A 876 4.115 -12.484 4.363 1.00 0.00 H new ATOM 0 HA LYS A 876 4.874 -15.113 5.260 1.00 0.00 H new ATOM 0 HB2 LYS A 876 7.331 -14.201 5.607 1.00 0.00 H new ATOM 0 HB3 LYS A 876 6.893 -14.933 4.076 1.00 0.00 H new ATOM 0 HG2 LYS A 876 7.044 -12.933 2.928 1.00 0.00 H new ATOM 0 HG3 LYS A 876 6.256 -12.028 4.205 1.00 0.00 H new ATOM 0 HD2 LYS A 876 9.128 -13.052 4.471 1.00 0.00 H new ATOM 0 HD3 LYS A 876 8.759 -11.481 3.786 1.00 0.00 H new ATOM 0 HE2 LYS A 876 8.288 -12.455 6.632 1.00 0.00 H new ATOM 0 HE3 LYS A 876 9.144 -11.019 6.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 876 7.235 -9.953 6.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 876 6.637 -10.688 5.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 876 6.338 -11.391 6.582 1.00 0.00 H new TER 909 LYS A 876