USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 398 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 865 GLN : amide:sc= -1.29! C(o=-2.2!,f=-15!) USER MOD Set 1.2: A 869 GLN : amide:sc= -0.963! C(o=-2.2!,f=-23!) USER MOD Set 2.1: A 848 MET CE :methyl -162:sc= -0.0875 (180deg=-0.318) USER MOD Set 2.2: A 872 GLN : amide:sc= -0.0894 K(o=-0.18,f=-1.4) USER MOD Set 3.1: A 839 ASN : amide:sc= -2.22! C(o=-2.7!,f=-27!) USER MOD Set 3.2: A 841 GLN : amide:sc= -0.526! C(o=-2.7!,f=-16!) USER MOD Set 4.1: A 828 TYR OH : rot -161:sc= -0.246! USER MOD Set 4.2: A 860 ASN : amide:sc= -1.7! C(o=-1.2!,f=-15!) USER MOD Set 4.3: A 863 HIS : no HD1:sc= 0.79 K(o=-1.2,f=-19!) USER MOD Set 5.1: A 818 GLN : amide:sc= -1.35 K(o=-0.77,f=-2.8!) USER MOD Set 5.2: A 822 SER OG : rot 83:sc= 0.582 USER MOD Single : A 815 THR OG1 : rot 20:sc= 0.484 USER MOD Single : A 827 GLN : amide:sc= -1.24! X(o=-1.2!,f=-1.1) USER MOD Single : A 830 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 831 HIS : no HD1:sc= -0.343 X(o=-0.34,f=-0.0077) USER MOD Single : A 833 MET CE :methyl 165:sc= -0.492 (180deg=-1.6!) USER MOD Single : A 835 ASN : amide:sc= -2.47 K(o=-2.5,f=-4.7!) USER MOD Single : A 843 MET CE :methyl -145:sc= -5.27! (180deg=-10.9!) USER MOD Single : A 845 SER OG : rot 95:sc= 0.947 USER MOD Single : A 846 ASN : amide:sc= -1.43 K(o=-1.4,f=-3.7!) USER MOD Single : A 851 GLN : amide:sc= 0.821 K(o=0.82,f=-0.74) USER MOD Single : A 861 SER OG : rot 180:sc= 0.0165 USER MOD ----------------------------------------------------------------- ATOM 17 N THR A 815 -8.778 -8.228 2.702 1.00 0.00 N ATOM 18 CA THR A 815 -9.051 -7.511 1.470 1.00 0.00 C ATOM 19 C THR A 815 -8.590 -6.065 1.591 1.00 0.00 C ATOM 20 O THR A 815 -8.288 -5.588 2.694 1.00 0.00 O ATOM 21 CB THR A 815 -10.549 -7.556 1.158 1.00 0.00 C ATOM 22 OG1 THR A 815 -11.066 -8.838 1.502 1.00 0.00 O ATOM 23 CG2 THR A 815 -10.779 -7.300 -0.331 1.00 0.00 C ATOM 0 HA THR A 815 -8.504 -7.989 0.657 1.00 0.00 H new ATOM 0 HB THR A 815 -11.058 -6.786 1.737 1.00 0.00 H new ATOM 0 HG1 THR A 815 -10.462 -9.274 2.138 1.00 0.00 H new ATOM 0 HG21 THR A 815 -11.847 -7.334 -0.545 1.00 0.00 H new ATOM 0 HG22 THR A 815 -10.386 -6.318 -0.596 1.00 0.00 H new ATOM 0 HG23 THR A 815 -10.268 -8.065 -0.915 1.00 0.00 H new ATOM 30 N VAL A 816 -8.533 -5.364 0.463 1.00 0.00 N ATOM 31 CA VAL A 816 -8.120 -3.977 0.478 1.00 0.00 C ATOM 32 C VAL A 816 -9.084 -3.188 1.357 1.00 0.00 C ATOM 33 O VAL A 816 -10.140 -3.703 1.749 1.00 0.00 O ATOM 34 CB VAL A 816 -8.099 -3.408 -0.953 1.00 0.00 C ATOM 35 CG1 VAL A 816 -6.757 -3.735 -1.620 1.00 0.00 C ATOM 36 CG2 VAL A 816 -9.235 -4.029 -1.782 1.00 0.00 C ATOM 0 H VAL A 816 -8.766 -5.733 -0.459 1.00 0.00 H new ATOM 0 HA VAL A 816 -7.111 -3.897 0.883 1.00 0.00 H new ATOM 0 HB VAL A 816 -8.233 -2.327 -0.904 1.00 0.00 H new ATOM 0 HG11 VAL A 816 -6.746 -3.331 -2.632 1.00 0.00 H new ATOM 0 HG12 VAL A 816 -5.946 -3.291 -1.043 1.00 0.00 H new ATOM 0 HG13 VAL A 816 -6.624 -4.816 -1.659 1.00 0.00 H new ATOM 0 HG21 VAL A 816 -9.213 -3.621 -2.793 1.00 0.00 H new ATOM 0 HG22 VAL A 816 -9.105 -5.110 -1.824 1.00 0.00 H new ATOM 0 HG23 VAL A 816 -10.193 -3.796 -1.318 1.00 0.00 H new ATOM 46 N GLY A 817 -8.695 -1.994 1.743 1.00 0.00 N ATOM 47 CA GLY A 817 -9.504 -1.221 2.668 1.00 0.00 C ATOM 48 C GLY A 817 -9.320 -1.786 4.066 1.00 0.00 C ATOM 49 O GLY A 817 -8.630 -1.194 4.897 1.00 0.00 O ATOM 0 H GLY A 817 -7.835 -1.538 1.438 1.00 0.00 H new ATOM 0 HA2 GLY A 817 -9.209 -0.172 2.643 1.00 0.00 H new ATOM 0 HA3 GLY A 817 -10.554 -1.264 2.378 1.00 0.00 H new ATOM 53 N GLN A 818 -9.837 -2.999 4.283 1.00 0.00 N ATOM 54 CA GLN A 818 -9.638 -3.691 5.558 1.00 0.00 C ATOM 55 C GLN A 818 -8.158 -3.721 5.870 1.00 0.00 C ATOM 56 O GLN A 818 -7.740 -3.524 7.010 1.00 0.00 O ATOM 57 CB GLN A 818 -10.173 -5.131 5.475 1.00 0.00 C ATOM 58 CG GLN A 818 -9.949 -5.853 6.818 1.00 0.00 C ATOM 59 CD GLN A 818 -8.649 -6.669 6.791 1.00 0.00 C ATOM 60 OE1 GLN A 818 -7.980 -6.764 5.752 1.00 0.00 O ATOM 61 NE2 GLN A 818 -8.252 -7.268 7.869 1.00 0.00 N ATOM 0 H GLN A 818 -10.390 -3.517 3.600 1.00 0.00 H new ATOM 0 HA GLN A 818 -10.179 -3.163 6.343 1.00 0.00 H new ATOM 0 HB2 GLN A 818 -11.235 -5.120 5.231 1.00 0.00 H new ATOM 0 HB3 GLN A 818 -9.668 -5.670 4.674 1.00 0.00 H new ATOM 0 HG2 GLN A 818 -9.908 -5.122 7.626 1.00 0.00 H new ATOM 0 HG3 GLN A 818 -10.792 -6.512 7.027 1.00 0.00 H new ATOM 0 HE21 GLN A 818 -8.800 -7.192 8.726 1.00 0.00 H new ATOM 0 HE22 GLN A 818 -7.391 -7.816 7.861 1.00 0.00 H new ATOM 70 N TRP A 819 -7.374 -3.944 4.836 1.00 0.00 N ATOM 71 CA TRP A 819 -5.932 -3.968 4.955 1.00 0.00 C ATOM 72 C TRP A 819 -5.435 -2.623 5.474 1.00 0.00 C ATOM 73 O TRP A 819 -4.769 -2.547 6.509 1.00 0.00 O ATOM 74 CB TRP A 819 -5.328 -4.256 3.584 1.00 0.00 C ATOM 75 CG TRP A 819 -3.854 -4.443 3.684 1.00 0.00 C ATOM 76 CD1 TRP A 819 -3.236 -5.432 4.370 1.00 0.00 C ATOM 77 CD2 TRP A 819 -2.806 -3.645 3.078 1.00 0.00 C ATOM 78 NE1 TRP A 819 -1.872 -5.289 4.216 1.00 0.00 N ATOM 79 CE2 TRP A 819 -1.558 -4.200 3.427 1.00 0.00 C ATOM 80 CE3 TRP A 819 -2.818 -2.497 2.259 1.00 0.00 C ATOM 81 CZ2 TRP A 819 -0.366 -3.645 2.983 1.00 0.00 C ATOM 82 CZ3 TRP A 819 -1.614 -1.935 1.810 1.00 0.00 C ATOM 83 CH2 TRP A 819 -0.390 -2.511 2.171 1.00 0.00 C ATOM 0 H TRP A 819 -7.718 -4.113 3.891 1.00 0.00 H new ATOM 0 HA TRP A 819 -5.631 -4.746 5.657 1.00 0.00 H new ATOM 0 HB2 TRP A 819 -5.785 -5.151 3.161 1.00 0.00 H new ATOM 0 HB3 TRP A 819 -5.549 -3.433 2.904 1.00 0.00 H new ATOM 0 HD1 TRP A 819 -3.728 -6.204 4.943 1.00 0.00 H new ATOM 0 HE1 TRP A 819 -1.180 -5.912 4.634 1.00 0.00 H new ATOM 0 HE3 TRP A 819 -3.759 -2.048 1.976 1.00 0.00 H new ATOM 0 HZ2 TRP A 819 0.577 -4.090 3.265 1.00 0.00 H new ATOM 0 HZ3 TRP A 819 -1.631 -1.055 1.184 1.00 0.00 H new ATOM 0 HH2 TRP A 819 0.535 -2.078 1.821 1.00 0.00 H new ATOM 89 N LEU A 820 -5.811 -1.558 4.768 1.00 0.00 N ATOM 90 CA LEU A 820 -5.442 -0.206 5.166 1.00 0.00 C ATOM 91 C LEU A 820 -5.884 0.052 6.598 1.00 0.00 C ATOM 92 O LEU A 820 -5.117 0.569 7.419 1.00 0.00 O ATOM 93 CB LEU A 820 -6.088 0.812 4.223 1.00 0.00 C ATOM 94 CG LEU A 820 -5.501 0.639 2.814 1.00 0.00 C ATOM 95 CD1 LEU A 820 -6.320 1.444 1.811 1.00 0.00 C ATOM 96 CD2 LEU A 820 -4.049 1.132 2.798 1.00 0.00 C ATOM 0 H LEU A 820 -6.371 -1.608 3.917 1.00 0.00 H new ATOM 0 HA LEU A 820 -4.359 -0.101 5.107 1.00 0.00 H new ATOM 0 HB2 LEU A 820 -7.168 0.670 4.200 1.00 0.00 H new ATOM 0 HB3 LEU A 820 -5.908 1.825 4.583 1.00 0.00 H new ATOM 0 HG LEU A 820 -5.531 -0.416 2.541 1.00 0.00 H new ATOM 0 HD11 LEU A 820 -5.899 1.318 0.813 1.00 0.00 H new ATOM 0 HD12 LEU A 820 -7.351 1.092 1.817 1.00 0.00 H new ATOM 0 HD13 LEU A 820 -6.295 2.499 2.084 1.00 0.00 H new ATOM 0 HD21 LEU A 820 -3.634 1.009 1.798 1.00 0.00 H new ATOM 0 HD22 LEU A 820 -4.019 2.186 3.076 1.00 0.00 H new ATOM 0 HD23 LEU A 820 -3.460 0.553 3.509 1.00 0.00 H new ATOM 108 N GLU A 821 -7.106 -0.353 6.907 1.00 0.00 N ATOM 109 CA GLU A 821 -7.626 -0.216 8.255 1.00 0.00 C ATOM 110 C GLU A 821 -6.780 -1.043 9.212 1.00 0.00 C ATOM 111 O GLU A 821 -6.332 -0.553 10.252 1.00 0.00 O ATOM 112 CB GLU A 821 -9.087 -0.683 8.312 1.00 0.00 C ATOM 113 CG GLU A 821 -9.956 0.226 7.432 1.00 0.00 C ATOM 114 CD GLU A 821 -11.420 -0.069 7.674 1.00 0.00 C ATOM 115 OE1 GLU A 821 -11.827 -1.189 7.445 1.00 0.00 O ATOM 116 OE2 GLU A 821 -12.123 0.828 8.087 1.00 0.00 O ATOM 0 H GLU A 821 -7.753 -0.778 6.243 1.00 0.00 H new ATOM 0 HA GLU A 821 -7.584 0.833 8.548 1.00 0.00 H new ATOM 0 HB2 GLU A 821 -9.162 -1.715 7.971 1.00 0.00 H new ATOM 0 HB3 GLU A 821 -9.446 -0.660 9.341 1.00 0.00 H new ATOM 0 HG2 GLU A 821 -9.745 1.272 7.655 1.00 0.00 H new ATOM 0 HG3 GLU A 821 -9.713 0.069 6.381 1.00 0.00 H new ATOM 119 N SER A 822 -6.533 -2.290 8.834 1.00 0.00 N ATOM 120 CA SER A 822 -5.716 -3.184 9.640 1.00 0.00 C ATOM 121 C SER A 822 -4.380 -2.533 9.963 1.00 0.00 C ATOM 122 O SER A 822 -3.976 -2.465 11.128 1.00 0.00 O ATOM 123 CB SER A 822 -5.488 -4.504 8.901 1.00 0.00 C ATOM 124 OG SER A 822 -6.751 -5.091 8.577 1.00 0.00 O ATOM 0 H SER A 822 -6.888 -2.705 7.972 1.00 0.00 H new ATOM 0 HA SER A 822 -6.243 -3.387 10.572 1.00 0.00 H new ATOM 0 HB2 SER A 822 -4.912 -4.330 7.992 1.00 0.00 H new ATOM 0 HB3 SER A 822 -4.906 -5.185 9.522 1.00 0.00 H new ATOM 0 HG SER A 822 -7.096 -4.691 7.752 1.00 0.00 H new ATOM 130 N ILE A 823 -3.703 -2.034 8.937 1.00 0.00 N ATOM 131 CA ILE A 823 -2.420 -1.373 9.134 1.00 0.00 C ATOM 132 C ILE A 823 -2.619 0.013 9.754 1.00 0.00 C ATOM 133 O ILE A 823 -1.656 0.737 10.014 1.00 0.00 O ATOM 134 CB ILE A 823 -1.656 -1.268 7.802 1.00 0.00 C ATOM 135 CG1 ILE A 823 -2.388 -0.311 6.861 1.00 0.00 C ATOM 136 CG2 ILE A 823 -1.571 -2.653 7.142 1.00 0.00 C ATOM 137 CD1 ILE A 823 -1.603 -0.171 5.553 1.00 0.00 C ATOM 0 H ILE A 823 -4.018 -2.074 7.968 1.00 0.00 H new ATOM 0 HA ILE A 823 -1.826 -1.973 9.823 1.00 0.00 H new ATOM 0 HB ILE A 823 -0.652 -0.893 7.998 1.00 0.00 H new ATOM 0 HG12 ILE A 823 -3.391 -0.684 6.656 1.00 0.00 H new ATOM 0 HG13 ILE A 823 -2.501 0.664 7.335 1.00 0.00 H new ATOM 0 HG21 ILE A 823 -1.029 -2.574 6.199 1.00 0.00 H new ATOM 0 HG22 ILE A 823 -1.047 -3.341 7.805 1.00 0.00 H new ATOM 0 HG23 ILE A 823 -2.577 -3.028 6.952 1.00 0.00 H new ATOM 0 HD11 ILE A 823 -2.128 0.512 4.885 1.00 0.00 H new ATOM 0 HD12 ILE A 823 -0.609 0.222 5.766 1.00 0.00 H new ATOM 0 HD13 ILE A 823 -1.513 -1.147 5.076 1.00 0.00 H new ATOM 148 N GLY A 824 -3.876 0.367 9.998 1.00 0.00 N ATOM 149 CA GLY A 824 -4.208 1.648 10.604 1.00 0.00 C ATOM 150 C GLY A 824 -3.829 2.808 9.700 1.00 0.00 C ATOM 151 O GLY A 824 -3.376 3.850 10.176 1.00 0.00 O ATOM 0 H GLY A 824 -4.683 -0.219 9.784 1.00 0.00 H new ATOM 0 HA2 GLY A 824 -5.277 1.685 10.816 1.00 0.00 H new ATOM 0 HA3 GLY A 824 -3.690 1.745 11.558 1.00 0.00 H new ATOM 155 N LEU A 825 -4.032 2.638 8.399 1.00 0.00 N ATOM 156 CA LEU A 825 -3.727 3.695 7.436 1.00 0.00 C ATOM 157 C LEU A 825 -4.883 3.881 6.462 1.00 0.00 C ATOM 158 O LEU A 825 -4.737 3.668 5.257 1.00 0.00 O ATOM 159 CB LEU A 825 -2.438 3.377 6.668 1.00 0.00 C ATOM 160 CG LEU A 825 -1.220 3.619 7.573 1.00 0.00 C ATOM 161 CD1 LEU A 825 0.054 3.203 6.840 1.00 0.00 C ATOM 162 CD2 LEU A 825 -1.132 5.107 7.934 1.00 0.00 C ATOM 0 H LEU A 825 -4.405 1.783 7.986 1.00 0.00 H new ATOM 0 HA LEU A 825 -3.581 4.623 7.989 1.00 0.00 H new ATOM 0 HB2 LEU A 825 -2.451 2.341 6.330 1.00 0.00 H new ATOM 0 HB3 LEU A 825 -2.371 4.002 5.777 1.00 0.00 H new ATOM 0 HG LEU A 825 -1.328 3.029 8.483 1.00 0.00 H new ATOM 0 HD11 LEU A 825 0.917 3.375 7.483 1.00 0.00 H new ATOM 0 HD12 LEU A 825 -0.002 2.145 6.584 1.00 0.00 H new ATOM 0 HD13 LEU A 825 0.158 3.791 5.928 1.00 0.00 H new ATOM 0 HD21 LEU A 825 -0.267 5.275 8.576 1.00 0.00 H new ATOM 0 HD22 LEU A 825 -1.028 5.697 7.023 1.00 0.00 H new ATOM 0 HD23 LEU A 825 -2.038 5.408 8.460 1.00 0.00 H new ATOM 174 N PRO A 826 -6.022 4.279 6.957 1.00 0.00 N ATOM 175 CA PRO A 826 -7.226 4.513 6.114 1.00 0.00 C ATOM 176 C PRO A 826 -7.051 5.733 5.210 1.00 0.00 C ATOM 177 O PRO A 826 -6.106 6.516 5.380 1.00 0.00 O ATOM 178 CB PRO A 826 -8.350 4.747 7.131 1.00 0.00 C ATOM 179 CG PRO A 826 -7.662 5.217 8.373 1.00 0.00 C ATOM 180 CD PRO A 826 -6.287 4.549 8.384 1.00 0.00 C ATOM 0 HA PRO A 826 -7.427 3.678 5.443 1.00 0.00 H new ATOM 0 HB2 PRO A 826 -9.060 5.490 6.769 1.00 0.00 H new ATOM 0 HB3 PRO A 826 -8.912 3.831 7.314 1.00 0.00 H new ATOM 0 HG2 PRO A 826 -7.566 6.303 8.377 1.00 0.00 H new ATOM 0 HG3 PRO A 826 -8.233 4.944 9.260 1.00 0.00 H new ATOM 0 HD2 PRO A 826 -5.528 5.201 8.817 1.00 0.00 H new ATOM 0 HD3 PRO A 826 -6.292 3.631 8.972 1.00 0.00 H new ATOM 188 N GLN A 827 -7.968 5.896 4.269 1.00 0.00 N ATOM 189 CA GLN A 827 -7.947 7.028 3.339 1.00 0.00 C ATOM 190 C GLN A 827 -6.843 6.872 2.295 1.00 0.00 C ATOM 191 O GLN A 827 -6.337 7.863 1.762 1.00 0.00 O ATOM 192 CB GLN A 827 -7.783 8.362 4.094 1.00 0.00 C ATOM 193 CG GLN A 827 -8.789 8.428 5.258 1.00 0.00 C ATOM 194 CD GLN A 827 -8.086 8.854 6.543 1.00 0.00 C ATOM 195 OE1 GLN A 827 -8.566 9.743 7.246 1.00 0.00 O ATOM 196 NE2 GLN A 827 -6.981 8.277 6.896 1.00 0.00 N ATOM 0 H GLN A 827 -8.747 5.254 4.124 1.00 0.00 H new ATOM 0 HA GLN A 827 -8.906 7.039 2.820 1.00 0.00 H new ATOM 0 HB2 GLN A 827 -6.766 8.453 4.475 1.00 0.00 H new ATOM 0 HB3 GLN A 827 -7.944 9.198 3.414 1.00 0.00 H new ATOM 0 HG2 GLN A 827 -9.585 9.134 5.020 1.00 0.00 H new ATOM 0 HG3 GLN A 827 -9.258 7.454 5.398 1.00 0.00 H new ATOM 0 HE21 GLN A 827 -6.582 7.540 6.314 1.00 0.00 H new ATOM 0 HE22 GLN A 827 -6.510 8.560 7.755 1.00 0.00 H new ATOM 205 N TYR A 828 -6.502 5.629 1.974 1.00 0.00 N ATOM 206 CA TYR A 828 -5.489 5.357 0.951 1.00 0.00 C ATOM 207 C TYR A 828 -6.045 4.410 -0.113 1.00 0.00 C ATOM 208 O TYR A 828 -5.380 4.126 -1.107 1.00 0.00 O ATOM 209 CB TYR A 828 -4.246 4.715 1.590 1.00 0.00 C ATOM 210 CG TYR A 828 -3.328 5.776 2.172 1.00 0.00 C ATOM 211 CD1 TYR A 828 -2.846 6.819 1.369 1.00 0.00 C ATOM 212 CD2 TYR A 828 -2.951 5.702 3.518 1.00 0.00 C ATOM 213 CE1 TYR A 828 -1.988 7.782 1.916 1.00 0.00 C ATOM 214 CE2 TYR A 828 -2.098 6.664 4.062 1.00 0.00 C ATOM 215 CZ TYR A 828 -1.617 7.704 3.263 1.00 0.00 C ATOM 216 OH TYR A 828 -0.771 8.650 3.802 1.00 0.00 O ATOM 0 H TYR A 828 -6.907 4.796 2.402 1.00 0.00 H new ATOM 0 HA TYR A 828 -5.214 6.304 0.486 1.00 0.00 H new ATOM 0 HB2 TYR A 828 -4.552 4.023 2.374 1.00 0.00 H new ATOM 0 HB3 TYR A 828 -3.707 4.132 0.843 1.00 0.00 H new ATOM 0 HD1 TYR A 828 -3.136 6.880 0.330 1.00 0.00 H new ATOM 0 HD2 TYR A 828 -3.321 4.898 4.137 1.00 0.00 H new ATOM 0 HE1 TYR A 828 -1.613 8.584 1.298 1.00 0.00 H new ATOM 0 HE2 TYR A 828 -1.810 6.604 5.101 1.00 0.00 H new ATOM 0 HH TYR A 828 -0.373 8.301 4.626 1.00 0.00 H new ATOM 222 N GLU A 829 -7.268 3.934 0.102 1.00 0.00 N ATOM 223 CA GLU A 829 -7.907 3.010 -0.830 1.00 0.00 C ATOM 224 C GLU A 829 -7.987 3.616 -2.220 1.00 0.00 C ATOM 225 O GLU A 829 -7.423 3.080 -3.174 1.00 0.00 O ATOM 226 CB GLU A 829 -9.314 2.641 -0.333 1.00 0.00 C ATOM 227 CG GLU A 829 -9.858 1.457 -1.145 1.00 0.00 C ATOM 228 CD GLU A 829 -9.568 0.151 -0.426 1.00 0.00 C ATOM 229 OE1 GLU A 829 -8.425 -0.083 -0.101 1.00 0.00 O ATOM 230 OE2 GLU A 829 -10.502 -0.601 -0.220 1.00 0.00 O ATOM 0 H GLU A 829 -7.837 4.173 0.914 1.00 0.00 H new ATOM 0 HA GLU A 829 -7.301 2.105 -0.883 1.00 0.00 H new ATOM 0 HB2 GLU A 829 -9.280 2.383 0.725 1.00 0.00 H new ATOM 0 HB3 GLU A 829 -9.981 3.498 -0.431 1.00 0.00 H new ATOM 0 HG2 GLU A 829 -10.932 1.570 -1.291 1.00 0.00 H new ATOM 0 HG3 GLU A 829 -9.401 1.445 -2.135 1.00 0.00 H new ATOM 233 N ASN A 830 -8.690 4.736 -2.333 1.00 0.00 N ATOM 234 CA ASN A 830 -8.838 5.410 -3.619 1.00 0.00 C ATOM 235 C ASN A 830 -7.494 5.490 -4.319 1.00 0.00 C ATOM 236 O ASN A 830 -7.376 5.167 -5.499 1.00 0.00 O ATOM 237 CB ASN A 830 -9.418 6.823 -3.426 1.00 0.00 C ATOM 238 CG ASN A 830 -8.868 7.771 -4.491 1.00 0.00 C ATOM 239 OD1 ASN A 830 -8.047 8.640 -4.187 1.00 0.00 O ATOM 240 ND2 ASN A 830 -9.264 7.653 -5.723 1.00 0.00 N ATOM 0 H ASN A 830 -9.164 5.195 -1.556 1.00 0.00 H new ATOM 0 HA ASN A 830 -9.528 4.835 -4.236 1.00 0.00 H new ATOM 0 HB2 ASN A 830 -10.506 6.789 -3.487 1.00 0.00 H new ATOM 0 HB3 ASN A 830 -9.166 7.195 -2.433 1.00 0.00 H new ATOM 0 HD21 ASN A 830 -8.896 8.279 -6.439 1.00 0.00 H new ATOM 0 HD22 ASN A 830 -9.943 6.934 -5.974 1.00 0.00 H new ATOM 247 N HIS A 831 -6.478 5.894 -3.575 1.00 0.00 N ATOM 248 CA HIS A 831 -5.135 5.989 -4.120 1.00 0.00 C ATOM 249 C HIS A 831 -4.631 4.613 -4.516 1.00 0.00 C ATOM 250 O HIS A 831 -4.155 4.413 -5.638 1.00 0.00 O ATOM 251 CB HIS A 831 -4.188 6.615 -3.098 1.00 0.00 C ATOM 252 CG HIS A 831 -4.251 8.106 -3.214 1.00 0.00 C ATOM 253 ND1 HIS A 831 -5.252 8.852 -2.617 1.00 0.00 N ATOM 254 CD2 HIS A 831 -3.448 9.003 -3.866 1.00 0.00 C ATOM 255 CE1 HIS A 831 -5.026 10.144 -2.918 1.00 0.00 C ATOM 256 NE2 HIS A 831 -3.937 10.291 -3.678 1.00 0.00 N ATOM 0 H HIS A 831 -6.558 6.161 -2.594 1.00 0.00 H new ATOM 0 HA HIS A 831 -5.166 6.624 -5.005 1.00 0.00 H new ATOM 0 HB2 HIS A 831 -4.465 6.305 -2.090 1.00 0.00 H new ATOM 0 HB3 HIS A 831 -3.169 6.268 -3.269 1.00 0.00 H new ATOM 0 HD2 HIS A 831 -2.569 8.749 -4.439 1.00 0.00 H new ATOM 0 HE1 HIS A 831 -5.648 10.962 -2.586 1.00 0.00 H new ATOM 0 HE2 HIS A 831 -3.548 11.161 -4.042 1.00 0.00 H new ATOM 261 N LEU A 832 -4.765 3.658 -3.604 1.00 0.00 N ATOM 262 CA LEU A 832 -4.347 2.298 -3.871 1.00 0.00 C ATOM 263 C LEU A 832 -5.015 1.803 -5.141 1.00 0.00 C ATOM 264 O LEU A 832 -4.350 1.337 -6.072 1.00 0.00 O ATOM 265 CB LEU A 832 -4.732 1.390 -2.691 1.00 0.00 C ATOM 266 CG LEU A 832 -3.498 1.096 -1.824 1.00 0.00 C ATOM 267 CD1 LEU A 832 -3.282 2.234 -0.828 1.00 0.00 C ATOM 268 CD2 LEU A 832 -3.712 -0.213 -1.056 1.00 0.00 C ATOM 0 H LEU A 832 -5.160 3.805 -2.675 1.00 0.00 H new ATOM 0 HA LEU A 832 -3.265 2.273 -3.998 1.00 0.00 H new ATOM 0 HB2 LEU A 832 -5.503 1.871 -2.089 1.00 0.00 H new ATOM 0 HB3 LEU A 832 -5.155 0.457 -3.063 1.00 0.00 H new ATOM 0 HG LEU A 832 -2.623 1.006 -2.467 1.00 0.00 H new ATOM 0 HD11 LEU A 832 -2.406 2.020 -0.216 1.00 0.00 H new ATOM 0 HD12 LEU A 832 -3.127 3.167 -1.370 1.00 0.00 H new ATOM 0 HD13 LEU A 832 -4.158 2.328 -0.187 1.00 0.00 H new ATOM 0 HD21 LEU A 832 -2.836 -0.421 -0.441 1.00 0.00 H new ATOM 0 HD22 LEU A 832 -4.590 -0.121 -0.417 1.00 0.00 H new ATOM 0 HD23 LEU A 832 -3.862 -1.029 -1.763 1.00 0.00 H new ATOM 280 N MET A 833 -6.328 1.937 -5.188 1.00 0.00 N ATOM 281 CA MET A 833 -7.086 1.533 -6.354 1.00 0.00 C ATOM 282 C MET A 833 -6.629 2.317 -7.568 1.00 0.00 C ATOM 283 O MET A 833 -6.282 1.739 -8.595 1.00 0.00 O ATOM 284 CB MET A 833 -8.576 1.766 -6.121 1.00 0.00 C ATOM 285 CG MET A 833 -9.055 0.901 -4.950 1.00 0.00 C ATOM 286 SD MET A 833 -10.649 1.515 -4.346 1.00 0.00 S ATOM 287 CE MET A 833 -11.391 1.892 -5.955 1.00 0.00 C ATOM 0 H MET A 833 -6.891 2.323 -4.430 1.00 0.00 H new ATOM 0 HA MET A 833 -6.916 0.471 -6.530 1.00 0.00 H new ATOM 0 HB2 MET A 833 -8.761 2.819 -5.908 1.00 0.00 H new ATOM 0 HB3 MET A 833 -9.138 1.520 -7.022 1.00 0.00 H new ATOM 0 HG2 MET A 833 -9.152 -0.137 -5.268 1.00 0.00 H new ATOM 0 HG3 MET A 833 -8.319 0.921 -4.146 1.00 0.00 H new ATOM 0 HE1 MET A 833 -12.465 2.033 -5.836 1.00 0.00 H new ATOM 0 HE2 MET A 833 -10.948 2.804 -6.355 1.00 0.00 H new ATOM 0 HE3 MET A 833 -11.207 1.067 -6.643 1.00 0.00 H new ATOM 297 N ALA A 834 -6.620 3.638 -7.440 1.00 0.00 N ATOM 298 CA ALA A 834 -6.194 4.511 -8.529 1.00 0.00 C ATOM 299 C ALA A 834 -4.863 4.046 -9.093 1.00 0.00 C ATOM 300 O ALA A 834 -4.718 3.862 -10.302 1.00 0.00 O ATOM 301 CB ALA A 834 -6.071 5.957 -8.042 1.00 0.00 C ATOM 0 H ALA A 834 -6.903 4.130 -6.592 1.00 0.00 H new ATOM 0 HA ALA A 834 -6.948 4.465 -9.315 1.00 0.00 H new ATOM 0 HB1 ALA A 834 -5.752 6.593 -8.868 1.00 0.00 H new ATOM 0 HB2 ALA A 834 -7.037 6.300 -7.672 1.00 0.00 H new ATOM 0 HB3 ALA A 834 -5.336 6.009 -7.239 1.00 0.00 H new ATOM 307 N ASN A 835 -3.896 3.847 -8.216 1.00 0.00 N ATOM 308 CA ASN A 835 -2.579 3.387 -8.639 1.00 0.00 C ATOM 309 C ASN A 835 -2.669 1.980 -9.202 1.00 0.00 C ATOM 310 O ASN A 835 -1.876 1.592 -10.059 1.00 0.00 O ATOM 311 CB ASN A 835 -1.600 3.416 -7.466 1.00 0.00 C ATOM 312 CG ASN A 835 -0.332 2.646 -7.818 1.00 0.00 C ATOM 313 OD1 ASN A 835 -0.299 1.422 -7.709 1.00 0.00 O ATOM 314 ND2 ASN A 835 0.714 3.286 -8.234 1.00 0.00 N ATOM 0 H ASN A 835 -3.993 3.995 -7.211 1.00 0.00 H new ATOM 0 HA ASN A 835 -2.214 4.058 -9.417 1.00 0.00 H new ATOM 0 HB2 ASN A 835 -1.350 4.447 -7.217 1.00 0.00 H new ATOM 0 HB3 ASN A 835 -2.066 2.979 -6.583 1.00 0.00 H new ATOM 0 HD21 ASN A 835 1.564 2.775 -8.471 1.00 0.00 H new ATOM 0 HD22 ASN A 835 0.688 4.302 -8.325 1.00 0.00 H new ATOM 321 N GLY A 836 -3.640 1.220 -8.723 1.00 0.00 N ATOM 322 CA GLY A 836 -3.839 -0.147 -9.189 1.00 0.00 C ATOM 323 C GLY A 836 -3.316 -1.154 -8.177 1.00 0.00 C ATOM 324 O GLY A 836 -2.808 -2.211 -8.549 1.00 0.00 O ATOM 0 H GLY A 836 -4.304 1.524 -8.011 1.00 0.00 H new ATOM 0 HA2 GLY A 836 -4.900 -0.323 -9.366 1.00 0.00 H new ATOM 0 HA3 GLY A 836 -3.329 -0.287 -10.142 1.00 0.00 H new ATOM 328 N PHE A 837 -3.447 -0.832 -6.896 1.00 0.00 N ATOM 329 CA PHE A 837 -2.997 -1.736 -5.842 1.00 0.00 C ATOM 330 C PHE A 837 -3.883 -2.972 -5.804 1.00 0.00 C ATOM 331 O PHE A 837 -4.989 -2.938 -5.253 1.00 0.00 O ATOM 332 CB PHE A 837 -3.033 -1.037 -4.475 1.00 0.00 C ATOM 333 CG PHE A 837 -1.693 -0.397 -4.174 1.00 0.00 C ATOM 334 CD1 PHE A 837 -1.135 0.517 -5.071 1.00 0.00 C ATOM 335 CD2 PHE A 837 -1.015 -0.715 -2.990 1.00 0.00 C ATOM 336 CE1 PHE A 837 0.101 1.114 -4.786 1.00 0.00 C ATOM 337 CE2 PHE A 837 0.219 -0.118 -2.706 1.00 0.00 C ATOM 338 CZ PHE A 837 0.777 0.796 -3.606 1.00 0.00 C ATOM 0 H PHE A 837 -3.857 0.040 -6.563 1.00 0.00 H new ATOM 0 HA PHE A 837 -1.970 -2.030 -6.059 1.00 0.00 H new ATOM 0 HB2 PHE A 837 -3.815 -0.278 -4.468 1.00 0.00 H new ATOM 0 HB3 PHE A 837 -3.282 -1.759 -3.697 1.00 0.00 H new ATOM 0 HD1 PHE A 837 -1.656 0.764 -5.984 1.00 0.00 H new ATOM 0 HD2 PHE A 837 -1.445 -1.422 -2.295 1.00 0.00 H new ATOM 0 HE1 PHE A 837 0.531 1.821 -5.480 1.00 0.00 H new ATOM 0 HE2 PHE A 837 0.740 -0.363 -1.792 1.00 0.00 H new ATOM 0 HZ PHE A 837 1.730 1.255 -3.389 1.00 0.00 H new ATOM 344 N ASP A 838 -3.407 -4.055 -6.395 1.00 0.00 N ATOM 345 CA ASP A 838 -4.162 -5.305 -6.416 1.00 0.00 C ATOM 346 C ASP A 838 -4.186 -5.925 -5.033 1.00 0.00 C ATOM 347 O ASP A 838 -3.570 -5.397 -4.107 1.00 0.00 O ATOM 348 CB ASP A 838 -3.556 -6.289 -7.420 1.00 0.00 C ATOM 349 CG ASP A 838 -4.608 -7.284 -7.857 1.00 0.00 C ATOM 350 OD1 ASP A 838 -5.527 -6.881 -8.532 1.00 0.00 O ATOM 351 OD2 ASP A 838 -4.488 -8.436 -7.511 1.00 0.00 O ATOM 0 H ASP A 838 -2.504 -4.098 -6.867 1.00 0.00 H new ATOM 0 HA ASP A 838 -5.183 -5.082 -6.724 1.00 0.00 H new ATOM 0 HB2 ASP A 838 -3.170 -5.750 -8.285 1.00 0.00 H new ATOM 0 HB3 ASP A 838 -2.713 -6.811 -6.968 1.00 0.00 H new ATOM 354 N ASN A 839 -4.904 -7.040 -4.891 1.00 0.00 N ATOM 355 CA ASN A 839 -5.003 -7.727 -3.600 1.00 0.00 C ATOM 356 C ASN A 839 -3.724 -7.542 -2.798 1.00 0.00 C ATOM 357 O ASN A 839 -2.643 -7.971 -3.220 1.00 0.00 O ATOM 358 CB ASN A 839 -5.279 -9.226 -3.799 1.00 0.00 C ATOM 359 CG ASN A 839 -5.313 -9.949 -2.446 1.00 0.00 C ATOM 360 OD1 ASN A 839 -4.886 -9.398 -1.429 1.00 0.00 O ATOM 361 ND2 ASN A 839 -5.793 -11.155 -2.373 1.00 0.00 N ATOM 0 H ASN A 839 -5.423 -7.485 -5.648 1.00 0.00 H new ATOM 0 HA ASN A 839 -5.835 -7.288 -3.049 1.00 0.00 H new ATOM 0 HB2 ASN A 839 -6.230 -9.362 -4.315 1.00 0.00 H new ATOM 0 HB3 ASN A 839 -4.507 -9.663 -4.433 1.00 0.00 H new ATOM 0 HD21 ASN A 839 -5.815 -11.642 -1.477 1.00 0.00 H new ATOM 0 HD22 ASN A 839 -6.147 -11.615 -3.212 1.00 0.00 H new ATOM 368 N VAL A 840 -3.849 -6.885 -1.658 1.00 0.00 N ATOM 369 CA VAL A 840 -2.709 -6.618 -0.801 1.00 0.00 C ATOM 370 C VAL A 840 -1.852 -7.867 -0.632 1.00 0.00 C ATOM 371 O VAL A 840 -0.621 -7.799 -0.674 1.00 0.00 O ATOM 372 CB VAL A 840 -3.190 -6.100 0.558 1.00 0.00 C ATOM 373 CG1 VAL A 840 -3.949 -4.788 0.354 1.00 0.00 C ATOM 374 CG2 VAL A 840 -4.125 -7.131 1.207 1.00 0.00 C ATOM 0 H VAL A 840 -4.735 -6.525 -1.303 1.00 0.00 H new ATOM 0 HA VAL A 840 -2.091 -5.852 -1.270 1.00 0.00 H new ATOM 0 HB VAL A 840 -2.330 -5.935 1.208 1.00 0.00 H new ATOM 0 HG11 VAL A 840 -4.294 -4.414 1.318 1.00 0.00 H new ATOM 0 HG12 VAL A 840 -3.288 -4.053 -0.105 1.00 0.00 H new ATOM 0 HG13 VAL A 840 -4.806 -4.961 -0.296 1.00 0.00 H new ATOM 0 HG21 VAL A 840 -4.464 -6.757 2.173 1.00 0.00 H new ATOM 0 HG22 VAL A 840 -4.986 -7.299 0.560 1.00 0.00 H new ATOM 0 HG23 VAL A 840 -3.589 -8.070 1.349 1.00 0.00 H new ATOM 384 N GLN A 841 -2.507 -9.015 -0.496 1.00 0.00 N ATOM 385 CA GLN A 841 -1.793 -10.276 -0.377 1.00 0.00 C ATOM 386 C GLN A 841 -0.950 -10.497 -1.621 1.00 0.00 C ATOM 387 O GLN A 841 0.253 -10.772 -1.536 1.00 0.00 O ATOM 388 CB GLN A 841 -2.779 -11.436 -0.199 1.00 0.00 C ATOM 389 CG GLN A 841 -3.716 -11.144 0.987 1.00 0.00 C ATOM 390 CD GLN A 841 -5.162 -11.415 0.586 1.00 0.00 C ATOM 391 OE1 GLN A 841 -5.439 -12.392 -0.110 1.00 0.00 O ATOM 392 NE2 GLN A 841 -6.101 -10.607 0.973 1.00 0.00 N ATOM 0 H GLN A 841 -3.523 -9.096 -0.466 1.00 0.00 H new ATOM 0 HA GLN A 841 -1.146 -10.237 0.499 1.00 0.00 H new ATOM 0 HB2 GLN A 841 -3.362 -11.574 -1.110 1.00 0.00 H new ATOM 0 HB3 GLN A 841 -2.235 -12.365 -0.025 1.00 0.00 H new ATOM 0 HG2 GLN A 841 -3.443 -11.767 1.839 1.00 0.00 H new ATOM 0 HG3 GLN A 841 -3.605 -10.106 1.302 1.00 0.00 H new ATOM 0 HE21 GLN A 841 -5.872 -9.798 1.550 1.00 0.00 H new ATOM 0 HE22 GLN A 841 -7.068 -10.781 0.701 1.00 0.00 H new ATOM 401 N PHE A 842 -1.569 -10.300 -2.777 1.00 0.00 N ATOM 402 CA PHE A 842 -0.859 -10.406 -4.036 1.00 0.00 C ATOM 403 C PHE A 842 0.250 -9.375 -4.061 1.00 0.00 C ATOM 404 O PHE A 842 1.407 -9.702 -4.288 1.00 0.00 O ATOM 405 CB PHE A 842 -1.820 -10.181 -5.221 1.00 0.00 C ATOM 406 CG PHE A 842 -1.033 -9.821 -6.467 1.00 0.00 C ATOM 407 CD1 PHE A 842 -0.586 -10.827 -7.328 1.00 0.00 C ATOM 408 CD2 PHE A 842 -0.754 -8.479 -6.756 1.00 0.00 C ATOM 409 CE1 PHE A 842 0.138 -10.493 -8.477 1.00 0.00 C ATOM 410 CE2 PHE A 842 -0.030 -8.146 -7.906 1.00 0.00 C ATOM 411 CZ PHE A 842 0.417 -9.154 -8.767 1.00 0.00 C ATOM 0 H PHE A 842 -2.558 -10.067 -2.865 1.00 0.00 H new ATOM 0 HA PHE A 842 -0.436 -11.406 -4.129 1.00 0.00 H new ATOM 0 HB2 PHE A 842 -2.407 -11.082 -5.400 1.00 0.00 H new ATOM 0 HB3 PHE A 842 -2.524 -9.384 -4.983 1.00 0.00 H new ATOM 0 HD1 PHE A 842 -0.800 -11.862 -7.106 1.00 0.00 H new ATOM 0 HD2 PHE A 842 -1.098 -7.701 -6.091 1.00 0.00 H new ATOM 0 HE1 PHE A 842 0.482 -11.271 -9.142 1.00 0.00 H new ATOM 0 HE2 PHE A 842 0.184 -7.111 -8.129 1.00 0.00 H new ATOM 0 HZ PHE A 842 0.977 -8.898 -9.654 1.00 0.00 H new ATOM 417 N MET A 843 -0.112 -8.126 -3.778 1.00 0.00 N ATOM 418 CA MET A 843 0.863 -7.042 -3.735 1.00 0.00 C ATOM 419 C MET A 843 2.050 -7.440 -2.874 1.00 0.00 C ATOM 420 O MET A 843 3.197 -7.439 -3.331 1.00 0.00 O ATOM 421 CB MET A 843 0.221 -5.777 -3.158 1.00 0.00 C ATOM 422 CG MET A 843 -0.643 -5.094 -4.223 1.00 0.00 C ATOM 423 SD MET A 843 0.382 -3.976 -5.212 1.00 0.00 S ATOM 424 CE MET A 843 0.942 -2.908 -3.860 1.00 0.00 C ATOM 0 H MET A 843 -1.070 -7.841 -3.576 1.00 0.00 H new ATOM 0 HA MET A 843 1.204 -6.843 -4.751 1.00 0.00 H new ATOM 0 HB2 MET A 843 -0.389 -6.032 -2.292 1.00 0.00 H new ATOM 0 HB3 MET A 843 0.995 -5.092 -2.812 1.00 0.00 H new ATOM 0 HG2 MET A 843 -1.106 -5.843 -4.865 1.00 0.00 H new ATOM 0 HG3 MET A 843 -1.451 -4.538 -3.748 1.00 0.00 H new ATOM 0 HE1 MET A 843 1.035 -1.884 -4.220 1.00 0.00 H new ATOM 0 HE2 MET A 843 0.218 -2.942 -3.046 1.00 0.00 H new ATOM 0 HE3 MET A 843 1.910 -3.255 -3.499 1.00 0.00 H new ATOM 434 N GLY A 844 1.763 -7.810 -1.631 1.00 0.00 N ATOM 435 CA GLY A 844 2.801 -8.232 -0.702 1.00 0.00 C ATOM 436 C GLY A 844 3.594 -9.383 -1.274 1.00 0.00 C ATOM 437 O GLY A 844 4.771 -9.551 -0.962 1.00 0.00 O ATOM 0 H GLY A 844 0.819 -7.826 -1.245 1.00 0.00 H new ATOM 0 HA2 GLY A 844 3.467 -7.396 -0.489 1.00 0.00 H new ATOM 0 HA3 GLY A 844 2.350 -8.530 0.244 1.00 0.00 H new ATOM 441 N SER A 845 2.956 -10.163 -2.119 1.00 0.00 N ATOM 442 CA SER A 845 3.611 -11.293 -2.752 1.00 0.00 C ATOM 443 C SER A 845 3.989 -10.957 -4.187 1.00 0.00 C ATOM 444 O SER A 845 4.284 -11.852 -4.989 1.00 0.00 O ATOM 445 CB SER A 845 2.684 -12.500 -2.739 1.00 0.00 C ATOM 446 OG SER A 845 1.934 -12.513 -1.522 1.00 0.00 O ATOM 0 H SER A 845 1.980 -10.037 -2.386 1.00 0.00 H new ATOM 0 HA SER A 845 4.519 -11.524 -2.195 1.00 0.00 H new ATOM 0 HB2 SER A 845 2.009 -12.463 -3.594 1.00 0.00 H new ATOM 0 HB3 SER A 845 3.264 -13.418 -2.831 1.00 0.00 H new ATOM 0 HG SER A 845 1.064 -12.087 -1.669 1.00 0.00 H new ATOM 452 N ASN A 846 3.935 -9.679 -4.526 1.00 0.00 N ATOM 453 CA ASN A 846 4.221 -9.258 -5.888 1.00 0.00 C ATOM 454 C ASN A 846 5.293 -8.185 -5.938 1.00 0.00 C ATOM 455 O ASN A 846 6.288 -8.330 -6.657 1.00 0.00 O ATOM 456 CB ASN A 846 2.943 -8.742 -6.556 1.00 0.00 C ATOM 457 CG ASN A 846 3.285 -7.967 -7.820 1.00 0.00 C ATOM 458 OD1 ASN A 846 3.140 -6.748 -7.857 1.00 0.00 O ATOM 459 ND2 ASN A 846 3.732 -8.600 -8.861 1.00 0.00 N ATOM 0 H ASN A 846 3.698 -8.922 -3.884 1.00 0.00 H new ATOM 0 HA ASN A 846 4.596 -10.128 -6.427 1.00 0.00 H new ATOM 0 HB2 ASN A 846 2.289 -9.579 -6.800 1.00 0.00 H new ATOM 0 HB3 ASN A 846 2.396 -8.101 -5.865 1.00 0.00 H new ATOM 0 HD21 ASN A 846 3.963 -8.085 -9.711 1.00 0.00 H new ATOM 0 HD22 ASN A 846 3.852 -9.612 -8.830 1.00 0.00 H new ATOM 466 N VAL A 847 5.096 -7.099 -5.206 1.00 0.00 N ATOM 467 CA VAL A 847 6.060 -6.011 -5.233 1.00 0.00 C ATOM 468 C VAL A 847 6.058 -5.213 -3.936 1.00 0.00 C ATOM 469 O VAL A 847 5.002 -4.909 -3.380 1.00 0.00 O ATOM 470 CB VAL A 847 5.770 -5.086 -6.427 1.00 0.00 C ATOM 471 CG1 VAL A 847 4.386 -4.445 -6.271 1.00 0.00 C ATOM 472 CG2 VAL A 847 6.834 -3.986 -6.505 1.00 0.00 C ATOM 0 H VAL A 847 4.292 -6.949 -4.596 1.00 0.00 H new ATOM 0 HA VAL A 847 7.052 -6.450 -5.342 1.00 0.00 H new ATOM 0 HB VAL A 847 5.792 -5.677 -7.342 1.00 0.00 H new ATOM 0 HG11 VAL A 847 4.190 -3.792 -7.121 1.00 0.00 H new ATOM 0 HG12 VAL A 847 3.626 -5.225 -6.230 1.00 0.00 H new ATOM 0 HG13 VAL A 847 4.357 -3.861 -5.351 1.00 0.00 H new ATOM 0 HG21 VAL A 847 6.622 -3.335 -7.353 1.00 0.00 H new ATOM 0 HG22 VAL A 847 6.820 -3.401 -5.586 1.00 0.00 H new ATOM 0 HG23 VAL A 847 7.817 -4.439 -6.632 1.00 0.00 H new ATOM 482 N MET A 848 7.250 -4.823 -3.503 1.00 0.00 N ATOM 483 CA MET A 848 7.414 -3.991 -2.326 1.00 0.00 C ATOM 484 C MET A 848 8.511 -2.965 -2.576 1.00 0.00 C ATOM 485 O MET A 848 9.698 -3.303 -2.578 1.00 0.00 O ATOM 486 CB MET A 848 7.756 -4.845 -1.091 1.00 0.00 C ATOM 487 CG MET A 848 8.756 -5.946 -1.469 1.00 0.00 C ATOM 488 SD MET A 848 9.743 -6.384 -0.014 1.00 0.00 S ATOM 489 CE MET A 848 10.866 -4.962 -0.058 1.00 0.00 C ATOM 0 H MET A 848 8.127 -5.076 -3.959 1.00 0.00 H new ATOM 0 HA MET A 848 6.474 -3.476 -2.129 1.00 0.00 H new ATOM 0 HB2 MET A 848 8.177 -4.214 -0.309 1.00 0.00 H new ATOM 0 HB3 MET A 848 6.848 -5.292 -0.686 1.00 0.00 H new ATOM 0 HG2 MET A 848 8.226 -6.823 -1.840 1.00 0.00 H new ATOM 0 HG3 MET A 848 9.406 -5.602 -2.274 1.00 0.00 H new ATOM 0 HE1 MET A 848 11.750 -5.178 0.543 1.00 0.00 H new ATOM 0 HE2 MET A 848 11.166 -4.767 -1.088 1.00 0.00 H new ATOM 0 HE3 MET A 848 10.359 -4.085 0.345 1.00 0.00 H new ATOM 499 N GLU A 849 8.118 -1.729 -2.831 1.00 0.00 N ATOM 500 CA GLU A 849 9.083 -0.675 -3.118 1.00 0.00 C ATOM 501 C GLU A 849 8.549 0.679 -2.678 1.00 0.00 C ATOM 502 O GLU A 849 7.356 0.827 -2.411 1.00 0.00 O ATOM 503 CB GLU A 849 9.394 -0.643 -4.618 1.00 0.00 C ATOM 504 CG GLU A 849 10.898 -0.456 -4.842 1.00 0.00 C ATOM 505 CD GLU A 849 11.170 0.944 -5.340 1.00 0.00 C ATOM 506 OE1 GLU A 849 11.290 1.827 -4.523 1.00 0.00 O ATOM 507 OE2 GLU A 849 11.249 1.116 -6.537 1.00 0.00 O ATOM 0 H GLU A 849 7.143 -1.429 -2.846 1.00 0.00 H new ATOM 0 HA GLU A 849 9.997 -0.887 -2.563 1.00 0.00 H new ATOM 0 HB2 GLU A 849 9.062 -1.570 -5.086 1.00 0.00 H new ATOM 0 HB3 GLU A 849 8.844 0.169 -5.094 1.00 0.00 H new ATOM 0 HG2 GLU A 849 11.438 -0.633 -3.912 1.00 0.00 H new ATOM 0 HG3 GLU A 849 11.261 -1.186 -5.565 1.00 0.00 H new ATOM 510 N ASP A 850 9.434 1.664 -2.635 1.00 0.00 N ATOM 511 CA ASP A 850 9.058 3.020 -2.255 1.00 0.00 C ATOM 512 C ASP A 850 8.241 3.666 -3.357 1.00 0.00 C ATOM 513 O ASP A 850 7.222 4.308 -3.096 1.00 0.00 O ATOM 514 CB ASP A 850 10.319 3.866 -1.964 1.00 0.00 C ATOM 515 CG ASP A 850 10.369 5.102 -2.856 1.00 0.00 C ATOM 516 OD1 ASP A 850 9.650 6.041 -2.582 1.00 0.00 O ATOM 517 OD2 ASP A 850 11.138 5.099 -3.793 1.00 0.00 O ATOM 0 H ASP A 850 10.422 1.550 -2.860 1.00 0.00 H new ATOM 0 HA ASP A 850 8.452 2.971 -1.350 1.00 0.00 H new ATOM 0 HB2 ASP A 850 10.324 4.169 -0.917 1.00 0.00 H new ATOM 0 HB3 ASP A 850 11.211 3.261 -2.125 1.00 0.00 H new ATOM 520 N GLN A 851 8.719 3.520 -4.580 1.00 0.00 N ATOM 521 CA GLN A 851 8.070 4.121 -5.737 1.00 0.00 C ATOM 522 C GLN A 851 6.575 3.836 -5.748 1.00 0.00 C ATOM 523 O GLN A 851 5.773 4.743 -5.943 1.00 0.00 O ATOM 524 CB GLN A 851 8.708 3.610 -7.029 1.00 0.00 C ATOM 525 CG GLN A 851 10.220 3.858 -6.991 1.00 0.00 C ATOM 526 CD GLN A 851 10.508 5.339 -7.157 1.00 0.00 C ATOM 527 OE1 GLN A 851 10.438 5.866 -8.268 1.00 0.00 O ATOM 528 NE2 GLN A 851 10.817 6.052 -6.119 1.00 0.00 N ATOM 0 H GLN A 851 9.560 2.987 -4.801 1.00 0.00 H new ATOM 0 HA GLN A 851 8.208 5.200 -5.670 1.00 0.00 H new ATOM 0 HB2 GLN A 851 8.507 2.545 -7.149 1.00 0.00 H new ATOM 0 HB3 GLN A 851 8.268 4.116 -7.888 1.00 0.00 H new ATOM 0 HG2 GLN A 851 10.631 3.503 -6.046 1.00 0.00 H new ATOM 0 HG3 GLN A 851 10.709 3.293 -7.784 1.00 0.00 H new ATOM 0 HE21 GLN A 851 10.875 5.615 -5.199 1.00 0.00 H new ATOM 0 HE22 GLN A 851 11.002 7.050 -6.222 1.00 0.00 H new ATOM 537 N ASP A 852 6.205 2.578 -5.540 1.00 0.00 N ATOM 538 CA ASP A 852 4.796 2.194 -5.542 1.00 0.00 C ATOM 539 C ASP A 852 4.030 3.012 -4.515 1.00 0.00 C ATOM 540 O ASP A 852 2.998 3.624 -4.822 1.00 0.00 O ATOM 541 CB ASP A 852 4.652 0.696 -5.226 1.00 0.00 C ATOM 542 CG ASP A 852 5.439 -0.128 -6.230 1.00 0.00 C ATOM 543 OD1 ASP A 852 6.652 -0.093 -6.171 1.00 0.00 O ATOM 544 OD2 ASP A 852 4.820 -0.780 -7.055 1.00 0.00 O ATOM 0 H ASP A 852 6.855 1.810 -5.369 1.00 0.00 H new ATOM 0 HA ASP A 852 4.384 2.388 -6.532 1.00 0.00 H new ATOM 0 HB2 ASP A 852 5.011 0.493 -4.217 1.00 0.00 H new ATOM 0 HB3 ASP A 852 3.601 0.410 -5.254 1.00 0.00 H new ATOM 547 N LEU A 853 4.555 3.055 -3.304 1.00 0.00 N ATOM 548 CA LEU A 853 3.937 3.836 -2.246 1.00 0.00 C ATOM 549 C LEU A 853 3.980 5.309 -2.607 1.00 0.00 C ATOM 550 O LEU A 853 2.963 5.998 -2.586 1.00 0.00 O ATOM 551 CB LEU A 853 4.659 3.607 -0.922 1.00 0.00 C ATOM 552 CG LEU A 853 4.947 2.111 -0.728 1.00 0.00 C ATOM 553 CD1 LEU A 853 5.434 1.863 0.698 1.00 0.00 C ATOM 554 CD2 LEU A 853 3.673 1.294 -0.978 1.00 0.00 C ATOM 0 H LEU A 853 5.404 2.561 -3.029 1.00 0.00 H new ATOM 0 HA LEU A 853 2.900 3.519 -2.136 1.00 0.00 H new ATOM 0 HB2 LEU A 853 5.592 4.170 -0.906 1.00 0.00 H new ATOM 0 HB3 LEU A 853 4.049 3.978 -0.098 1.00 0.00 H new ATOM 0 HG LEU A 853 5.716 1.804 -1.437 1.00 0.00 H new ATOM 0 HD11 LEU A 853 5.638 0.801 0.833 1.00 0.00 H new ATOM 0 HD12 LEU A 853 6.346 2.433 0.875 1.00 0.00 H new ATOM 0 HD13 LEU A 853 4.666 2.178 1.405 1.00 0.00 H new ATOM 0 HD21 LEU A 853 3.887 0.234 -0.838 1.00 0.00 H new ATOM 0 HD22 LEU A 853 2.899 1.604 -0.276 1.00 0.00 H new ATOM 0 HD23 LEU A 853 3.327 1.463 -1.998 1.00 0.00 H new ATOM 566 N LEU A 854 5.156 5.786 -2.968 1.00 0.00 N ATOM 567 CA LEU A 854 5.296 7.172 -3.377 1.00 0.00 C ATOM 568 C LEU A 854 4.310 7.478 -4.500 1.00 0.00 C ATOM 569 O LEU A 854 3.697 8.547 -4.532 1.00 0.00 O ATOM 570 CB LEU A 854 6.726 7.460 -3.845 1.00 0.00 C ATOM 571 CG LEU A 854 7.092 8.915 -3.509 1.00 0.00 C ATOM 572 CD1 LEU A 854 7.811 8.970 -2.159 1.00 0.00 C ATOM 573 CD2 LEU A 854 8.012 9.476 -4.597 1.00 0.00 C ATOM 0 H LEU A 854 6.019 5.243 -2.987 1.00 0.00 H new ATOM 0 HA LEU A 854 5.081 7.810 -2.520 1.00 0.00 H new ATOM 0 HB2 LEU A 854 7.423 6.777 -3.360 1.00 0.00 H new ATOM 0 HB3 LEU A 854 6.810 7.291 -4.919 1.00 0.00 H new ATOM 0 HG LEU A 854 6.181 9.511 -3.458 1.00 0.00 H new ATOM 0 HD11 LEU A 854 8.068 10.003 -1.926 1.00 0.00 H new ATOM 0 HD12 LEU A 854 7.157 8.574 -1.382 1.00 0.00 H new ATOM 0 HD13 LEU A 854 8.721 8.372 -2.207 1.00 0.00 H new ATOM 0 HD21 LEU A 854 8.271 10.507 -4.358 1.00 0.00 H new ATOM 0 HD22 LEU A 854 8.921 8.877 -4.650 1.00 0.00 H new ATOM 0 HD23 LEU A 854 7.500 9.444 -5.559 1.00 0.00 H new ATOM 585 N GLU A 855 4.143 6.518 -5.407 1.00 0.00 N ATOM 586 CA GLU A 855 3.215 6.670 -6.519 1.00 0.00 C ATOM 587 C GLU A 855 1.828 7.023 -6.005 1.00 0.00 C ATOM 588 O GLU A 855 1.212 7.983 -6.476 1.00 0.00 O ATOM 589 CB GLU A 855 3.158 5.382 -7.354 1.00 0.00 C ATOM 590 CG GLU A 855 4.030 5.535 -8.612 1.00 0.00 C ATOM 591 CD GLU A 855 3.153 5.709 -9.836 1.00 0.00 C ATOM 592 OE1 GLU A 855 2.330 6.595 -9.828 1.00 0.00 O ATOM 593 OE2 GLU A 855 3.313 4.951 -10.764 1.00 0.00 O ATOM 0 H GLU A 855 4.640 5.627 -5.391 1.00 0.00 H new ATOM 0 HA GLU A 855 3.571 7.480 -7.155 1.00 0.00 H new ATOM 0 HB2 GLU A 855 3.507 4.537 -6.760 1.00 0.00 H new ATOM 0 HB3 GLU A 855 2.128 5.168 -7.639 1.00 0.00 H new ATOM 0 HG2 GLU A 855 4.691 6.395 -8.503 1.00 0.00 H new ATOM 0 HG3 GLU A 855 4.666 4.658 -8.732 1.00 0.00 H new ATOM 596 N ILE A 856 1.348 6.279 -5.007 1.00 0.00 N ATOM 597 CA ILE A 856 0.039 6.585 -4.422 1.00 0.00 C ATOM 598 C ILE A 856 0.130 7.823 -3.533 1.00 0.00 C ATOM 599 O ILE A 856 -0.830 8.189 -2.855 1.00 0.00 O ATOM 600 CB ILE A 856 -0.532 5.392 -3.632 1.00 0.00 C ATOM 601 CG1 ILE A 856 0.544 4.765 -2.753 1.00 0.00 C ATOM 602 CG2 ILE A 856 -1.060 4.346 -4.602 1.00 0.00 C ATOM 603 CD1 ILE A 856 -0.066 3.631 -1.926 1.00 0.00 C ATOM 0 H ILE A 856 1.830 5.480 -4.595 1.00 0.00 H new ATOM 0 HA ILE A 856 -0.648 6.788 -5.244 1.00 0.00 H new ATOM 0 HB ILE A 856 -1.341 5.752 -2.996 1.00 0.00 H new ATOM 0 HG12 ILE A 856 1.356 4.382 -3.372 1.00 0.00 H new ATOM 0 HG13 ILE A 856 0.974 5.519 -2.094 1.00 0.00 H new ATOM 0 HG21 ILE A 856 -1.464 3.502 -4.043 1.00 0.00 H new ATOM 0 HG22 ILE A 856 -1.847 4.784 -5.217 1.00 0.00 H new ATOM 0 HG23 ILE A 856 -0.248 4.001 -5.243 1.00 0.00 H new ATOM 0 HD11 ILE A 856 0.704 3.184 -1.298 1.00 0.00 H new ATOM 0 HD12 ILE A 856 -0.862 4.028 -1.296 1.00 0.00 H new ATOM 0 HD13 ILE A 856 -0.475 2.873 -2.594 1.00 0.00 H new ATOM 614 N GLY A 857 1.281 8.479 -3.573 1.00 0.00 N ATOM 615 CA GLY A 857 1.496 9.704 -2.817 1.00 0.00 C ATOM 616 C GLY A 857 1.373 9.479 -1.323 1.00 0.00 C ATOM 617 O GLY A 857 0.786 10.301 -0.614 1.00 0.00 O ATOM 0 H GLY A 857 2.085 8.181 -4.125 1.00 0.00 H new ATOM 0 HA2 GLY A 857 2.486 10.101 -3.043 1.00 0.00 H new ATOM 0 HA3 GLY A 857 0.772 10.456 -3.131 1.00 0.00 H new ATOM 621 N ILE A 858 1.950 8.388 -0.829 1.00 0.00 N ATOM 622 CA ILE A 858 1.914 8.116 0.602 1.00 0.00 C ATOM 623 C ILE A 858 2.388 9.355 1.368 1.00 0.00 C ATOM 624 O ILE A 858 3.479 9.874 1.110 1.00 0.00 O ATOM 625 CB ILE A 858 2.788 6.893 0.948 1.00 0.00 C ATOM 626 CG1 ILE A 858 2.056 5.599 0.561 1.00 0.00 C ATOM 627 CG2 ILE A 858 3.076 6.867 2.444 1.00 0.00 C ATOM 628 CD1 ILE A 858 0.667 5.564 1.212 1.00 0.00 C ATOM 0 H ILE A 858 2.440 7.689 -1.388 1.00 0.00 H new ATOM 0 HA ILE A 858 0.890 7.886 0.895 1.00 0.00 H new ATOM 0 HB ILE A 858 3.724 6.966 0.394 1.00 0.00 H new ATOM 0 HG12 ILE A 858 1.960 5.537 -0.523 1.00 0.00 H new ATOM 0 HG13 ILE A 858 2.637 4.734 0.880 1.00 0.00 H new ATOM 0 HG21 ILE A 858 3.694 6.001 2.681 1.00 0.00 H new ATOM 0 HG22 ILE A 858 3.603 7.777 2.729 1.00 0.00 H new ATOM 0 HG23 ILE A 858 2.137 6.804 2.994 1.00 0.00 H new ATOM 0 HD11 ILE A 858 0.157 4.643 0.931 1.00 0.00 H new ATOM 0 HD12 ILE A 858 0.772 5.605 2.296 1.00 0.00 H new ATOM 0 HD13 ILE A 858 0.084 6.420 0.872 1.00 0.00 H new ATOM 639 N LEU A 859 1.534 9.851 2.258 1.00 0.00 N ATOM 640 CA LEU A 859 1.813 11.074 3.014 1.00 0.00 C ATOM 641 C LEU A 859 3.273 11.170 3.459 1.00 0.00 C ATOM 642 O LEU A 859 4.029 11.995 2.941 1.00 0.00 O ATOM 643 CB LEU A 859 0.885 11.178 4.233 1.00 0.00 C ATOM 644 CG LEU A 859 -0.511 11.638 3.780 1.00 0.00 C ATOM 645 CD1 LEU A 859 -1.506 11.484 4.932 1.00 0.00 C ATOM 646 CD2 LEU A 859 -0.455 13.112 3.359 1.00 0.00 C ATOM 0 H LEU A 859 0.635 9.423 2.477 1.00 0.00 H new ATOM 0 HA LEU A 859 1.624 11.909 2.340 1.00 0.00 H new ATOM 0 HB2 LEU A 859 0.816 10.212 4.734 1.00 0.00 H new ATOM 0 HB3 LEU A 859 1.295 11.884 4.956 1.00 0.00 H new ATOM 0 HG LEU A 859 -0.831 11.026 2.937 1.00 0.00 H new ATOM 0 HD11 LEU A 859 -2.493 11.811 4.606 1.00 0.00 H new ATOM 0 HD12 LEU A 859 -1.552 10.438 5.236 1.00 0.00 H new ATOM 0 HD13 LEU A 859 -1.182 12.093 5.776 1.00 0.00 H new ATOM 0 HD21 LEU A 859 -1.445 13.437 3.038 1.00 0.00 H new ATOM 0 HD22 LEU A 859 -0.130 13.720 4.204 1.00 0.00 H new ATOM 0 HD23 LEU A 859 0.250 13.229 2.536 1.00 0.00 H new ATOM 658 N ASN A 860 3.651 10.374 4.452 1.00 0.00 N ATOM 659 CA ASN A 860 5.011 10.440 4.990 1.00 0.00 C ATOM 660 C ASN A 860 5.720 9.097 4.925 1.00 0.00 C ATOM 661 O ASN A 860 5.138 8.081 4.524 1.00 0.00 O ATOM 662 CB ASN A 860 4.989 10.938 6.441 1.00 0.00 C ATOM 663 CG ASN A 860 4.255 9.945 7.339 1.00 0.00 C ATOM 664 OD1 ASN A 860 4.437 8.734 7.212 1.00 0.00 O ATOM 665 ND2 ASN A 860 3.433 10.384 8.239 1.00 0.00 N ATOM 0 H ASN A 860 3.047 9.683 4.898 1.00 0.00 H new ATOM 0 HA ASN A 860 5.565 11.142 4.367 1.00 0.00 H new ATOM 0 HB2 ASN A 860 6.009 11.075 6.799 1.00 0.00 H new ATOM 0 HB3 ASN A 860 4.500 11.911 6.490 1.00 0.00 H new ATOM 0 HD21 ASN A 860 2.938 9.727 8.841 1.00 0.00 H new ATOM 0 HD22 ASN A 860 3.281 11.387 8.345 1.00 0.00 H new ATOM 672 N SER A 861 6.978 9.103 5.344 1.00 0.00 N ATOM 673 CA SER A 861 7.790 7.905 5.364 1.00 0.00 C ATOM 674 C SER A 861 7.185 6.863 6.289 1.00 0.00 C ATOM 675 O SER A 861 7.155 5.682 5.962 1.00 0.00 O ATOM 676 CB SER A 861 9.202 8.251 5.819 1.00 0.00 C ATOM 677 OG SER A 861 9.614 9.462 5.181 1.00 0.00 O ATOM 0 H SER A 861 7.459 9.938 5.678 1.00 0.00 H new ATOM 0 HA SER A 861 7.826 7.489 4.357 1.00 0.00 H new ATOM 0 HB2 SER A 861 9.230 8.368 6.902 1.00 0.00 H new ATOM 0 HB3 SER A 861 9.887 7.441 5.568 1.00 0.00 H new ATOM 0 HG SER A 861 10.522 9.692 5.471 1.00 0.00 H new ATOM 683 N GLY A 862 6.656 7.312 7.421 1.00 0.00 N ATOM 684 CA GLY A 862 6.013 6.403 8.356 1.00 0.00 C ATOM 685 C GLY A 862 4.962 5.595 7.626 1.00 0.00 C ATOM 686 O GLY A 862 4.980 4.365 7.651 1.00 0.00 O ATOM 0 H GLY A 862 6.660 8.290 7.710 1.00 0.00 H new ATOM 0 HA2 GLY A 862 6.753 5.739 8.803 1.00 0.00 H new ATOM 0 HA3 GLY A 862 5.556 6.965 9.171 1.00 0.00 H new ATOM 690 N HIS A 863 4.093 6.294 6.911 1.00 0.00 N ATOM 691 CA HIS A 863 3.079 5.636 6.106 1.00 0.00 C ATOM 692 C HIS A 863 3.754 4.725 5.094 1.00 0.00 C ATOM 693 O HIS A 863 3.433 3.541 4.997 1.00 0.00 O ATOM 694 CB HIS A 863 2.221 6.675 5.374 1.00 0.00 C ATOM 695 CG HIS A 863 1.315 7.371 6.348 1.00 0.00 C ATOM 696 ND1 HIS A 863 0.177 8.053 5.942 1.00 0.00 N ATOM 697 CD2 HIS A 863 1.364 7.503 7.714 1.00 0.00 C ATOM 698 CE1 HIS A 863 -0.406 8.557 7.046 1.00 0.00 C ATOM 699 NE2 HIS A 863 0.279 8.250 8.153 1.00 0.00 N ATOM 0 H HIS A 863 4.071 7.313 6.873 1.00 0.00 H new ATOM 0 HA HIS A 863 2.434 5.048 6.758 1.00 0.00 H new ATOM 0 HB2 HIS A 863 2.862 7.403 4.877 1.00 0.00 H new ATOM 0 HB3 HIS A 863 1.630 6.189 4.598 1.00 0.00 H new ATOM 0 HD2 HIS A 863 2.131 7.088 8.351 1.00 0.00 H new ATOM 0 HE1 HIS A 863 -1.316 9.138 7.039 1.00 0.00 H new ATOM 0 HE2 HIS A 863 0.053 8.509 9.113 1.00 0.00 H new ATOM 704 N ARG A 864 4.720 5.280 4.367 1.00 0.00 N ATOM 705 CA ARG A 864 5.476 4.509 3.385 1.00 0.00 C ATOM 706 C ARG A 864 6.034 3.253 4.046 1.00 0.00 C ATOM 707 O ARG A 864 5.792 2.129 3.595 1.00 0.00 O ATOM 708 CB ARG A 864 6.635 5.362 2.824 1.00 0.00 C ATOM 709 CG ARG A 864 6.520 5.498 1.291 1.00 0.00 C ATOM 710 CD ARG A 864 7.635 4.680 0.603 1.00 0.00 C ATOM 711 NE ARG A 864 8.504 5.543 -0.202 1.00 0.00 N ATOM 712 CZ ARG A 864 9.354 6.411 0.352 1.00 0.00 C ATOM 713 NH1 ARG A 864 9.383 6.560 1.645 1.00 0.00 N ATOM 714 NH2 ARG A 864 10.151 7.102 -0.407 1.00 0.00 N ATOM 0 H ARG A 864 4.997 6.259 4.439 1.00 0.00 H new ATOM 0 HA ARG A 864 4.816 4.226 2.565 1.00 0.00 H new ATOM 0 HB2 ARG A 864 6.621 6.350 3.284 1.00 0.00 H new ATOM 0 HB3 ARG A 864 7.589 4.903 3.083 1.00 0.00 H new ATOM 0 HG2 ARG A 864 5.543 5.148 0.959 1.00 0.00 H new ATOM 0 HG3 ARG A 864 6.597 6.547 1.004 1.00 0.00 H new ATOM 0 HD2 ARG A 864 8.229 4.163 1.357 1.00 0.00 H new ATOM 0 HD3 ARG A 864 7.189 3.914 -0.032 1.00 0.00 H new ATOM 0 HE ARG A 864 8.458 5.478 -1.219 1.00 0.00 H new ATOM 0 HH11 ARG A 864 8.756 6.013 2.236 1.00 0.00 H new ATOM 0 HH12 ARG A 864 10.033 7.223 2.067 1.00 0.00 H new ATOM 0 HH21 ARG A 864 10.125 6.980 -1.419 1.00 0.00 H new ATOM 0 HH22 ARG A 864 10.803 7.767 0.010 1.00 0.00 H new ATOM 717 N GLN A 865 6.764 3.461 5.128 1.00 0.00 N ATOM 718 CA GLN A 865 7.357 2.374 5.885 1.00 0.00 C ATOM 719 C GLN A 865 6.288 1.379 6.314 1.00 0.00 C ATOM 720 O GLN A 865 6.429 0.170 6.109 1.00 0.00 O ATOM 721 CB GLN A 865 8.071 2.939 7.123 1.00 0.00 C ATOM 722 CG GLN A 865 9.194 1.994 7.565 1.00 0.00 C ATOM 723 CD GLN A 865 8.677 0.996 8.595 1.00 0.00 C ATOM 724 OE1 GLN A 865 7.516 1.072 9.015 1.00 0.00 O ATOM 725 NE2 GLN A 865 9.466 0.068 9.035 1.00 0.00 N ATOM 0 H GLN A 865 6.962 4.388 5.506 1.00 0.00 H new ATOM 0 HA GLN A 865 8.079 1.857 5.253 1.00 0.00 H new ATOM 0 HB2 GLN A 865 8.482 3.923 6.897 1.00 0.00 H new ATOM 0 HB3 GLN A 865 7.356 3.071 7.935 1.00 0.00 H new ATOM 0 HG2 GLN A 865 9.590 1.461 6.701 1.00 0.00 H new ATOM 0 HG3 GLN A 865 10.016 2.570 7.989 1.00 0.00 H new ATOM 0 HE21 GLN A 865 10.423 0.006 8.688 1.00 0.00 H new ATOM 0 HE22 GLN A 865 9.130 -0.601 9.728 1.00 0.00 H new ATOM 734 N ARG A 866 5.221 1.891 6.910 1.00 0.00 N ATOM 735 CA ARG A 866 4.134 1.043 7.373 1.00 0.00 C ATOM 736 C ARG A 866 3.544 0.251 6.219 1.00 0.00 C ATOM 737 O ARG A 866 3.437 -0.970 6.288 1.00 0.00 O ATOM 738 CB ARG A 866 3.043 1.882 8.047 1.00 0.00 C ATOM 739 CG ARG A 866 3.159 1.754 9.573 1.00 0.00 C ATOM 740 CD ARG A 866 4.545 2.225 10.038 1.00 0.00 C ATOM 741 NE ARG A 866 5.446 1.085 10.209 1.00 0.00 N ATOM 742 CZ ARG A 866 5.285 0.205 11.200 1.00 0.00 C ATOM 743 NH1 ARG A 866 4.282 0.328 12.029 1.00 0.00 N ATOM 744 NH2 ARG A 866 6.119 -0.783 11.333 1.00 0.00 N ATOM 0 H ARG A 866 5.085 2.887 7.084 1.00 0.00 H new ATOM 0 HA ARG A 866 4.539 0.344 8.105 1.00 0.00 H new ATOM 0 HB2 ARG A 866 3.140 2.927 7.752 1.00 0.00 H new ATOM 0 HB3 ARG A 866 2.059 1.548 7.718 1.00 0.00 H new ATOM 0 HG2 ARG A 866 2.383 2.349 10.056 1.00 0.00 H new ATOM 0 HG3 ARG A 866 2.999 0.718 9.872 1.00 0.00 H new ATOM 0 HD2 ARG A 866 4.963 2.919 9.309 1.00 0.00 H new ATOM 0 HD3 ARG A 866 4.454 2.768 10.979 1.00 0.00 H new ATOM 0 HE ARG A 866 6.218 0.959 9.554 1.00 0.00 H new ATOM 0 HH11 ARG A 866 3.621 1.097 11.919 1.00 0.00 H new ATOM 0 HH12 ARG A 866 4.160 -0.345 12.786 1.00 0.00 H new ATOM 0 HH21 ARG A 866 6.896 -0.886 10.680 1.00 0.00 H new ATOM 0 HH22 ARG A 866 5.996 -1.456 12.090 1.00 0.00 H new ATOM 747 N ILE A 867 3.172 0.945 5.157 1.00 0.00 N ATOM 748 CA ILE A 867 2.609 0.284 3.992 1.00 0.00 C ATOM 749 C ILE A 867 3.587 -0.763 3.463 1.00 0.00 C ATOM 750 O ILE A 867 3.208 -1.914 3.216 1.00 0.00 O ATOM 751 CB ILE A 867 2.270 1.315 2.903 1.00 0.00 C ATOM 752 CG1 ILE A 867 1.237 2.323 3.452 1.00 0.00 C ATOM 753 CG2 ILE A 867 1.689 0.604 1.672 1.00 0.00 C ATOM 754 CD1 ILE A 867 -0.187 1.795 3.230 1.00 0.00 C ATOM 0 H ILE A 867 3.249 1.959 5.077 1.00 0.00 H new ATOM 0 HA ILE A 867 1.686 -0.219 4.281 1.00 0.00 H new ATOM 0 HB ILE A 867 3.179 1.843 2.615 1.00 0.00 H new ATOM 0 HG12 ILE A 867 1.410 2.489 4.515 1.00 0.00 H new ATOM 0 HG13 ILE A 867 1.358 3.286 2.955 1.00 0.00 H new ATOM 0 HG21 ILE A 867 1.451 1.341 0.905 1.00 0.00 H new ATOM 0 HG22 ILE A 867 2.420 -0.103 1.281 1.00 0.00 H new ATOM 0 HG23 ILE A 867 0.782 0.069 1.955 1.00 0.00 H new ATOM 0 HD11 ILE A 867 -0.907 2.514 3.621 1.00 0.00 H new ATOM 0 HD12 ILE A 867 -0.360 1.652 2.163 1.00 0.00 H new ATOM 0 HD13 ILE A 867 -0.307 0.843 3.748 1.00 0.00 H new ATOM 765 N LEU A 868 4.854 -0.376 3.329 1.00 0.00 N ATOM 766 CA LEU A 868 5.877 -1.308 2.870 1.00 0.00 C ATOM 767 C LEU A 868 5.958 -2.495 3.816 1.00 0.00 C ATOM 768 O LEU A 868 5.911 -3.653 3.394 1.00 0.00 O ATOM 769 CB LEU A 868 7.245 -0.614 2.781 1.00 0.00 C ATOM 770 CG LEU A 868 8.163 -1.404 1.829 1.00 0.00 C ATOM 771 CD1 LEU A 868 7.849 -1.039 0.373 1.00 0.00 C ATOM 772 CD2 LEU A 868 9.629 -1.073 2.135 1.00 0.00 C ATOM 0 H LEU A 868 5.192 0.565 3.529 1.00 0.00 H new ATOM 0 HA LEU A 868 5.603 -1.659 1.875 1.00 0.00 H new ATOM 0 HB2 LEU A 868 7.123 0.408 2.421 1.00 0.00 H new ATOM 0 HB3 LEU A 868 7.698 -0.551 3.771 1.00 0.00 H new ATOM 0 HG LEU A 868 7.992 -2.471 1.975 1.00 0.00 H new ATOM 0 HD11 LEU A 868 8.503 -1.602 -0.293 1.00 0.00 H new ATOM 0 HD12 LEU A 868 6.810 -1.283 0.153 1.00 0.00 H new ATOM 0 HD13 LEU A 868 8.011 0.028 0.222 1.00 0.00 H new ATOM 0 HD21 LEU A 868 10.277 -1.633 1.461 1.00 0.00 H new ATOM 0 HD22 LEU A 868 9.797 -0.005 1.997 1.00 0.00 H new ATOM 0 HD23 LEU A 868 9.856 -1.346 3.166 1.00 0.00 H new ATOM 784 N GLN A 869 6.048 -2.203 5.100 1.00 0.00 N ATOM 785 CA GLN A 869 6.097 -3.249 6.107 1.00 0.00 C ATOM 786 C GLN A 869 4.824 -4.075 6.059 1.00 0.00 C ATOM 787 O GLN A 869 4.858 -5.297 6.195 1.00 0.00 O ATOM 788 CB GLN A 869 6.261 -2.641 7.507 1.00 0.00 C ATOM 789 CG GLN A 869 7.742 -2.361 7.786 1.00 0.00 C ATOM 790 CD GLN A 869 8.032 -2.552 9.268 1.00 0.00 C ATOM 791 OE1 GLN A 869 7.951 -1.599 10.048 1.00 0.00 O ATOM 792 NE2 GLN A 869 8.356 -3.728 9.712 1.00 0.00 N ATOM 0 H GLN A 869 6.089 -1.254 5.471 1.00 0.00 H new ATOM 0 HA GLN A 869 6.954 -3.889 5.897 1.00 0.00 H new ATOM 0 HB2 GLN A 869 5.687 -1.717 7.581 1.00 0.00 H new ATOM 0 HB3 GLN A 869 5.864 -3.324 8.258 1.00 0.00 H new ATOM 0 HG2 GLN A 869 8.366 -3.031 7.195 1.00 0.00 H new ATOM 0 HG3 GLN A 869 7.992 -1.344 7.485 1.00 0.00 H new ATOM 0 HE21 GLN A 869 8.423 -4.516 9.068 1.00 0.00 H new ATOM 0 HE22 GLN A 869 8.544 -3.864 10.705 1.00 0.00 H new ATOM 801 N ALA A 870 3.700 -3.400 5.868 1.00 0.00 N ATOM 802 CA ALA A 870 2.413 -4.071 5.828 1.00 0.00 C ATOM 803 C ALA A 870 2.382 -5.110 4.723 1.00 0.00 C ATOM 804 O ALA A 870 2.026 -6.264 4.965 1.00 0.00 O ATOM 805 CB ALA A 870 1.290 -3.056 5.616 1.00 0.00 C ATOM 0 H ALA A 870 3.655 -2.389 5.739 1.00 0.00 H new ATOM 0 HA ALA A 870 2.264 -4.573 6.784 1.00 0.00 H new ATOM 0 HB1 ALA A 870 0.332 -3.574 5.588 1.00 0.00 H new ATOM 0 HB2 ALA A 870 1.290 -2.337 6.435 1.00 0.00 H new ATOM 0 HB3 ALA A 870 1.446 -2.532 4.673 1.00 0.00 H new ATOM 811 N ILE A 871 2.787 -4.720 3.514 1.00 0.00 N ATOM 812 CA ILE A 871 2.807 -5.666 2.414 1.00 0.00 C ATOM 813 C ILE A 871 3.862 -6.731 2.667 1.00 0.00 C ATOM 814 O ILE A 871 3.657 -7.909 2.370 1.00 0.00 O ATOM 815 CB ILE A 871 3.058 -4.966 1.068 1.00 0.00 C ATOM 816 CG1 ILE A 871 4.406 -4.253 1.070 1.00 0.00 C ATOM 817 CG2 ILE A 871 1.960 -3.947 0.795 1.00 0.00 C ATOM 818 CD1 ILE A 871 4.721 -3.787 -0.348 1.00 0.00 C ATOM 0 H ILE A 871 3.098 -3.777 3.281 1.00 0.00 H new ATOM 0 HA ILE A 871 1.827 -6.139 2.357 1.00 0.00 H new ATOM 0 HB ILE A 871 3.058 -5.728 0.289 1.00 0.00 H new ATOM 0 HG12 ILE A 871 4.381 -3.401 1.750 1.00 0.00 H new ATOM 0 HG13 ILE A 871 5.187 -4.924 1.428 1.00 0.00 H new ATOM 0 HG21 ILE A 871 2.148 -3.457 -0.161 1.00 0.00 H new ATOM 0 HG22 ILE A 871 0.995 -4.452 0.760 1.00 0.00 H new ATOM 0 HG23 ILE A 871 1.950 -3.201 1.589 1.00 0.00 H new ATOM 0 HD11 ILE A 871 5.684 -3.276 -0.358 1.00 0.00 H new ATOM 0 HD12 ILE A 871 4.762 -4.649 -1.014 1.00 0.00 H new ATOM 0 HD13 ILE A 871 3.943 -3.103 -0.687 1.00 0.00 H new ATOM 829 N GLN A 872 4.987 -6.314 3.240 1.00 0.00 N ATOM 830 CA GLN A 872 6.061 -7.241 3.561 1.00 0.00 C ATOM 831 C GLN A 872 5.581 -8.270 4.573 1.00 0.00 C ATOM 832 O GLN A 872 5.934 -9.442 4.494 1.00 0.00 O ATOM 833 CB GLN A 872 7.265 -6.487 4.131 1.00 0.00 C ATOM 834 CG GLN A 872 8.132 -5.951 2.988 1.00 0.00 C ATOM 835 CD GLN A 872 9.514 -5.591 3.515 1.00 0.00 C ATOM 836 OE1 GLN A 872 10.069 -6.316 4.347 1.00 0.00 O ATOM 837 NE2 GLN A 872 10.101 -4.515 3.094 1.00 0.00 N ATOM 0 H GLN A 872 5.176 -5.343 3.490 1.00 0.00 H new ATOM 0 HA GLN A 872 6.361 -7.749 2.645 1.00 0.00 H new ATOM 0 HB2 GLN A 872 6.925 -5.663 4.759 1.00 0.00 H new ATOM 0 HB3 GLN A 872 7.853 -7.150 4.766 1.00 0.00 H new ATOM 0 HG2 GLN A 872 8.217 -6.700 2.201 1.00 0.00 H new ATOM 0 HG3 GLN A 872 7.662 -5.074 2.543 1.00 0.00 H new ATOM 0 HE21 GLN A 872 9.640 -3.918 2.407 1.00 0.00 H new ATOM 0 HE22 GLN A 872 11.024 -4.265 3.450 1.00 0.00 H new ATOM 846 N LEU A 873 4.792 -7.816 5.536 1.00 0.00 N ATOM 847 CA LEU A 873 4.277 -8.698 6.578 1.00 0.00 C ATOM 848 C LEU A 873 3.294 -9.713 6.002 1.00 0.00 C ATOM 849 O LEU A 873 3.179 -10.830 6.512 1.00 0.00 O ATOM 850 CB LEU A 873 3.594 -7.877 7.687 1.00 0.00 C ATOM 851 CG LEU A 873 4.514 -7.756 8.917 1.00 0.00 C ATOM 852 CD1 LEU A 873 4.555 -9.089 9.668 1.00 0.00 C ATOM 853 CD2 LEU A 873 5.937 -7.373 8.480 1.00 0.00 C ATOM 0 H LEU A 873 4.494 -6.844 5.619 1.00 0.00 H new ATOM 0 HA LEU A 873 5.121 -9.241 7.004 1.00 0.00 H new ATOM 0 HB2 LEU A 873 3.347 -6.884 7.312 1.00 0.00 H new ATOM 0 HB3 LEU A 873 2.656 -8.352 7.973 1.00 0.00 H new ATOM 0 HG LEU A 873 4.120 -6.980 9.573 1.00 0.00 H new ATOM 0 HD11 LEU A 873 5.207 -8.997 10.537 1.00 0.00 H new ATOM 0 HD12 LEU A 873 3.549 -9.353 9.995 1.00 0.00 H new ATOM 0 HD13 LEU A 873 4.938 -9.867 9.008 1.00 0.00 H new ATOM 0 HD21 LEU A 873 6.577 -7.291 9.358 1.00 0.00 H new ATOM 0 HD22 LEU A 873 6.332 -8.140 7.814 1.00 0.00 H new ATOM 0 HD23 LEU A 873 5.912 -6.416 7.958 1.00 0.00 H new ATOM 865 N LEU A 874 2.579 -9.321 4.947 1.00 0.00 N ATOM 866 CA LEU A 874 1.602 -10.213 4.318 1.00 0.00 C ATOM 867 C LEU A 874 2.264 -11.524 3.900 1.00 0.00 C ATOM 868 O LEU A 874 3.087 -11.540 2.986 1.00 0.00 O ATOM 869 CB LEU A 874 0.978 -9.547 3.079 1.00 0.00 C ATOM 870 CG LEU A 874 0.057 -8.394 3.506 1.00 0.00 C ATOM 871 CD1 LEU A 874 -0.300 -7.543 2.285 1.00 0.00 C ATOM 872 CD2 LEU A 874 -1.231 -8.956 4.122 1.00 0.00 C ATOM 0 H LEU A 874 2.656 -8.401 4.513 1.00 0.00 H new ATOM 0 HA LEU A 874 0.820 -10.419 5.049 1.00 0.00 H new ATOM 0 HB2 LEU A 874 1.764 -9.171 2.424 1.00 0.00 H new ATOM 0 HB3 LEU A 874 0.412 -10.283 2.508 1.00 0.00 H new ATOM 0 HG LEU A 874 0.575 -7.781 4.244 1.00 0.00 H new ATOM 0 HD11 LEU A 874 -0.953 -6.726 2.590 1.00 0.00 H new ATOM 0 HD12 LEU A 874 0.611 -7.135 1.847 1.00 0.00 H new ATOM 0 HD13 LEU A 874 -0.812 -8.161 1.548 1.00 0.00 H new ATOM 0 HD21 LEU A 874 -1.880 -8.133 4.423 1.00 0.00 H new ATOM 0 HD22 LEU A 874 -1.746 -9.574 3.387 1.00 0.00 H new ATOM 0 HD23 LEU A 874 -0.983 -9.560 4.995 1.00 0.00 H new ATOM 884 N PRO A 875 1.921 -12.619 4.536 1.00 0.00 N ATOM 885 CA PRO A 875 2.496 -13.954 4.192 1.00 0.00 C ATOM 886 C PRO A 875 2.357 -14.246 2.698 1.00 0.00 C ATOM 887 O PRO A 875 1.247 -14.489 2.205 1.00 0.00 O ATOM 888 CB PRO A 875 1.661 -14.937 5.020 1.00 0.00 C ATOM 889 CG PRO A 875 1.136 -14.132 6.168 1.00 0.00 C ATOM 890 CD PRO A 875 0.954 -12.705 5.645 1.00 0.00 C ATOM 0 HA PRO A 875 3.562 -14.018 4.408 1.00 0.00 H new ATOM 0 HB2 PRO A 875 0.848 -15.358 4.429 1.00 0.00 H new ATOM 0 HB3 PRO A 875 2.267 -15.773 5.369 1.00 0.00 H new ATOM 0 HG2 PRO A 875 0.190 -14.538 6.527 1.00 0.00 H new ATOM 0 HG3 PRO A 875 1.831 -14.153 7.007 1.00 0.00 H new ATOM 0 HD2 PRO A 875 -0.066 -12.530 5.303 1.00 0.00 H new ATOM 0 HD3 PRO A 875 1.162 -11.965 6.417 1.00 0.00 H new