USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 629 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 7 THR OG1 : rot 129:sc= 0.638 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.166 USER MOD Single : A 1 MET CE :methyl -173:sc= -0.088 (180deg=-0.165) USER MOD Single : A 1 MET N :NH3+ 157:sc= 1.21 (180deg=0.296) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -146:sc= 1.09 (180deg=-0.273!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00376 USER MOD Single : A 25 ASN :FLIP amide:sc= -0.269 F(o=-1.4,f=-0.27) USER MOD Single : A 27 LYS NZ :NH3+ -135:sc= 1.27 (180deg=0.791) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.692 K(o=-0.69,f=-4) USER MOD Single : A 41 GLN : amide:sc= 0.771 K(o=0.77,f=-2.7!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -1.1! C(o=-1.1!,f=-2.6!) USER MOD Single : A 55 THR OG1 : rot -77:sc= 1.19 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 30:sc= 0.409 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 102:sc= 0.13 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.165 X(o=-0.17,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.387 1.814 -4.779 1.00 9.67 N ATOM 2 CA MET A 1 -12.417 2.468 -3.452 1.00 10.38 C ATOM 3 C MET A 1 -11.234 3.297 -3.086 1.00 9.62 C ATOM 4 O MET A 1 -10.136 2.821 -3.369 1.00 9.62 O ATOM 5 CB MET A 1 -12.513 1.333 -2.418 1.00 13.77 C ATOM 6 CG MET A 1 -11.432 0.251 -2.448 1.00 16.29 C ATOM 7 SD MET A 1 -11.870 -1.246 -1.515 1.00 17.17 S ATOM 8 CE MET A 1 -10.320 -2.052 -2.013 1.00 16.11 C ATOM 0 H1 MET A 1 -13.024 0.992 -4.775 1.00 9.67 H new ATOM 0 H2 MET A 1 -12.698 2.490 -5.506 1.00 9.67 H new ATOM 0 H3 MET A 1 -11.418 1.500 -4.990 1.00 9.67 H new ATOM 0 HA MET A 1 -13.256 3.164 -3.475 1.00 10.38 H new ATOM 0 HB2 MET A 1 -12.510 1.783 -1.425 1.00 13.77 H new ATOM 0 HB3 MET A 1 -13.480 0.845 -2.544 1.00 13.77 H new ATOM 0 HG2 MET A 1 -11.233 -0.023 -3.484 1.00 16.29 H new ATOM 0 HG3 MET A 1 -10.507 0.663 -2.044 1.00 16.29 H new ATOM 0 HE1 MET A 1 -10.329 -3.092 -1.685 1.00 16.11 H new ATOM 0 HE2 MET A 1 -10.223 -2.014 -3.098 1.00 16.11 H new ATOM 0 HE3 MET A 1 -9.477 -1.534 -1.555 1.00 16.11 H new ATOM 20 N GLN A 2 -11.377 4.490 -2.482 1.00 9.27 N ATOM 21 CA GLN A 2 -10.236 5.252 -2.080 1.00 9.07 C ATOM 22 C GLN A 2 -9.710 4.865 -0.741 1.00 8.72 C ATOM 23 O GLN A 2 -10.388 4.839 0.285 1.00 8.22 O ATOM 24 CB GLN A 2 -10.662 6.712 -1.849 1.00 14.46 C ATOM 25 CG GLN A 2 -11.016 7.534 -3.090 1.00 17.01 C ATOM 26 CD GLN A 2 -11.591 8.884 -2.689 1.00 20.10 C ATOM 27 OE1 GLN A 2 -11.674 9.295 -1.532 1.00 21.89 O ATOM 28 NE2 GLN A 2 -12.068 9.617 -3.731 1.00 19.49 N ATOM 0 H GLN A 2 -12.276 4.925 -2.273 1.00 9.27 H new ATOM 0 HA GLN A 2 -9.497 5.092 -2.866 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -11.526 6.712 -1.184 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -9.855 7.222 -1.323 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -10.127 7.679 -3.703 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -11.738 6.991 -3.699 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -11.990 9.260 -4.683 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -12.503 10.523 -3.560 1.00 19.49 H new ATOM 37 N ILE A 3 -8.423 4.473 -0.725 1.00 5.87 N ATOM 38 CA ILE A 3 -7.711 4.144 0.470 1.00 5.07 C ATOM 39 C ILE A 3 -6.682 5.216 0.587 1.00 4.01 C ATOM 40 O ILE A 3 -6.320 5.820 -0.422 1.00 4.61 O ATOM 41 CB ILE A 3 -7.110 2.772 0.386 1.00 6.55 C ATOM 42 CG1 ILE A 3 -6.239 2.569 -0.865 1.00 4.72 C ATOM 43 CG2 ILE A 3 -8.257 1.754 0.505 1.00 5.58 C ATOM 44 CD1 ILE A 3 -5.261 1.410 -0.674 1.00 10.83 C ATOM 0 H ILE A 3 -7.860 4.382 -1.571 1.00 5.87 H new ATOM 0 HA ILE A 3 -8.353 4.106 1.350 1.00 5.07 H new ATOM 0 HB ILE A 3 -6.409 2.626 1.208 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -6.876 2.373 -1.727 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -5.686 3.484 -1.079 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -7.854 0.743 0.448 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -8.765 1.888 1.460 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -8.966 1.908 -0.308 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.659 1.290 -1.574 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -4.609 1.620 0.174 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -5.817 0.492 -0.485 1.00 10.83 H new ATOM 56 N PHE A 4 -6.121 5.438 1.789 1.00 4.55 N ATOM 57 CA PHE A 4 -5.159 6.464 2.043 1.00 4.68 C ATOM 58 C PHE A 4 -3.838 5.839 2.336 1.00 5.30 C ATOM 59 O PHE A 4 -3.678 4.942 3.162 1.00 5.58 O ATOM 60 CB PHE A 4 -5.652 7.355 3.195 1.00 4.83 C ATOM 61 CG PHE A 4 -7.016 7.881 2.904 1.00 7.97 C ATOM 62 CD1 PHE A 4 -7.399 8.626 1.813 1.00 6.69 C ATOM 63 CD2 PHE A 4 -7.824 7.710 4.003 1.00 8.34 C ATOM 64 CE1 PHE A 4 -8.698 9.071 1.757 1.00 9.10 C ATOM 65 CE2 PHE A 4 -9.091 8.242 3.975 1.00 10.61 C ATOM 66 CZ PHE A 4 -9.531 8.867 2.832 1.00 8.90 C ATOM 0 H PHE A 4 -6.346 4.882 2.614 1.00 4.55 H new ATOM 0 HA PHE A 4 -5.036 7.100 1.167 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -5.667 6.784 4.123 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -4.960 8.184 3.342 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -6.699 8.855 1.023 1.00 6.69 H new ATOM 0 HD2 PHE A 4 -7.471 7.170 4.869 1.00 8.34 H new ATOM 0 HE1 PHE A 4 -9.062 9.577 0.875 1.00 9.10 H new ATOM 0 HE2 PHE A 4 -9.733 8.170 4.840 1.00 10.61 H new ATOM 0 HZ PHE A 4 -10.555 9.206 2.777 1.00 8.90 H new ATOM 76 N VAL A 5 -2.795 6.274 1.606 1.00 4.44 N ATOM 77 CA VAL A 5 -1.475 5.760 1.799 1.00 3.87 C ATOM 78 C VAL A 5 -0.518 6.857 2.120 1.00 4.93 C ATOM 79 O VAL A 5 -0.141 7.704 1.312 1.00 6.84 O ATOM 80 CB VAL A 5 -1.003 5.054 0.563 1.00 2.99 C ATOM 81 CG1 VAL A 5 0.476 4.687 0.771 1.00 5.28 C ATOM 82 CG2 VAL A 5 -1.818 3.764 0.376 1.00 9.13 C ATOM 0 H VAL A 5 -2.867 6.985 0.879 1.00 4.44 H new ATOM 0 HA VAL A 5 -1.512 5.059 2.633 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.125 5.689 -0.314 1.00 2.99 H new ATOM 0 HG11 VAL A 5 0.851 4.171 -0.113 1.00 5.28 H new ATOM 0 HG12 VAL A 5 1.057 5.595 0.934 1.00 5.28 H new ATOM 0 HG13 VAL A 5 0.570 4.035 1.639 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -1.479 3.246 -0.521 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -1.679 3.117 1.242 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -2.874 4.013 0.274 1.00 9.13 H new ATOM 92 N LYS A 6 0.027 7.008 3.340 1.00 6.04 N ATOM 93 CA LYS A 6 1.002 8.030 3.558 1.00 6.12 C ATOM 94 C LYS A 6 2.422 7.633 3.339 1.00 6.57 C ATOM 95 O LYS A 6 2.827 6.549 3.755 1.00 5.76 O ATOM 96 CB LYS A 6 0.760 8.606 4.963 1.00 7.45 C ATOM 97 CG LYS A 6 1.169 7.752 6.165 1.00 11.12 C ATOM 98 CD LYS A 6 0.879 8.304 7.562 1.00 14.54 C ATOM 99 CE LYS A 6 1.693 7.498 8.577 1.00 18.84 C ATOM 100 NZ LYS A 6 1.381 7.790 9.994 1.00 20.55 N ATOM 0 H LYS A 6 -0.199 6.439 4.156 1.00 6.04 H new ATOM 0 HA LYS A 6 0.861 8.790 2.789 1.00 6.12 H new ATOM 0 HB2 LYS A 6 1.290 9.556 5.031 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -0.303 8.827 5.056 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.670 6.787 6.076 1.00 11.12 H new ATOM 0 HG3 LYS A 6 2.240 7.565 6.094 1.00 11.12 H new ATOM 0 HD2 LYS A 6 1.144 9.360 7.615 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.185 8.231 7.785 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.527 6.436 8.394 1.00 18.84 H new ATOM 0 HE3 LYS A 6 2.752 7.689 8.406 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.977 7.201 10.609 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 1.567 8.794 10.191 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.379 7.581 10.179 1.00 20.55 H new ATOM 114 N THR A 7 3.275 8.530 2.813 1.00 7.41 N ATOM 115 CA THR A 7 4.683 8.415 2.592 1.00 7.48 C ATOM 116 C THR A 7 5.506 8.774 3.781 1.00 8.75 C ATOM 117 O THR A 7 5.017 9.466 4.673 1.00 8.58 O ATOM 118 CB THR A 7 5.183 9.173 1.399 1.00 9.61 C ATOM 119 OG1 THR A 7 5.256 10.571 1.637 1.00 11.78 O ATOM 120 CG2 THR A 7 4.266 8.903 0.194 1.00 9.17 C ATOM 0 H THR A 7 2.934 9.442 2.508 1.00 7.41 H new ATOM 0 HA THR A 7 4.810 7.351 2.390 1.00 7.48 H new ATOM 0 HB THR A 7 6.194 8.824 1.192 1.00 9.61 H new ATOM 0 HG1 THR A 7 6.143 10.900 1.382 1.00 11.78 H new ATOM 0 HG21 THR A 7 4.631 9.455 -0.672 1.00 9.17 H new ATOM 0 HG22 THR A 7 4.264 7.836 -0.030 1.00 9.17 H new ATOM 0 HG23 THR A 7 3.252 9.226 0.429 1.00 9.17 H new ATOM 128 N LEU A 8 6.805 8.438 3.874 1.00 9.84 N ATOM 129 CA LEU A 8 7.730 8.928 4.848 1.00 14.15 C ATOM 130 C LEU A 8 7.977 10.396 4.792 1.00 17.37 C ATOM 131 O LEU A 8 8.265 10.985 5.833 1.00 17.01 O ATOM 132 CB LEU A 8 9.102 8.256 4.665 1.00 16.63 C ATOM 133 CG LEU A 8 9.048 6.719 4.682 1.00 18.88 C ATOM 134 CD1 LEU A 8 10.509 6.239 4.729 1.00 18.59 C ATOM 135 CD2 LEU A 8 8.246 6.263 5.913 1.00 19.31 C ATOM 0 H LEU A 8 7.237 7.780 3.225 1.00 9.84 H new ATOM 0 HA LEU A 8 7.262 8.693 5.804 1.00 14.15 H new ATOM 0 HB2 LEU A 8 9.534 8.585 3.720 1.00 16.63 H new ATOM 0 HB3 LEU A 8 9.771 8.595 5.456 1.00 16.63 H new ATOM 0 HG LEU A 8 8.553 6.301 3.806 1.00 18.88 H new ATOM 0 HD11 LEU A 8 10.534 5.149 4.743 1.00 18.59 H new ATOM 0 HD12 LEU A 8 11.040 6.603 3.849 1.00 18.59 H new ATOM 0 HD13 LEU A 8 10.990 6.624 5.628 1.00 18.59 H new ATOM 0 HD21 LEU A 8 8.201 5.174 5.935 1.00 19.31 H new ATOM 0 HD22 LEU A 8 8.733 6.625 6.819 1.00 19.31 H new ATOM 0 HD23 LEU A 8 7.235 6.667 5.859 1.00 19.31 H new ATOM 147 N THR A 9 7.821 11.091 3.651 1.00 18.33 N ATOM 148 CA THR A 9 8.023 12.505 3.573 1.00 19.24 C ATOM 149 C THR A 9 6.898 13.272 4.178 1.00 19.48 C ATOM 150 O THR A 9 7.088 14.280 4.857 1.00 23.14 O ATOM 151 CB THR A 9 8.380 13.091 2.239 1.00 18.97 C ATOM 152 OG1 THR A 9 7.405 12.663 1.299 1.00 20.24 O ATOM 153 CG2 THR A 9 9.701 12.439 1.798 1.00 19.70 C ATOM 0 H THR A 9 7.549 10.663 2.766 1.00 18.33 H new ATOM 0 HA THR A 9 8.931 12.620 4.165 1.00 19.24 H new ATOM 0 HB THR A 9 8.444 14.178 2.297 1.00 18.97 H new ATOM 0 HG1 THR A 9 7.615 13.035 0.417 1.00 20.24 H new ATOM 0 HG21 THR A 9 9.998 12.839 0.828 1.00 19.70 H new ATOM 0 HG22 THR A 9 10.477 12.655 2.533 1.00 19.70 H new ATOM 0 HG23 THR A 9 9.566 11.360 1.720 1.00 19.70 H new ATOM 161 N GLY A 10 5.669 12.830 3.857 1.00 19.43 N ATOM 162 CA GLY A 10 4.470 13.280 4.494 1.00 18.74 C ATOM 163 C GLY A 10 3.405 13.629 3.512 1.00 17.62 C ATOM 164 O GLY A 10 2.689 14.610 3.705 1.00 19.74 O ATOM 0 H GLY A 10 5.504 12.135 3.129 1.00 19.43 H new ATOM 0 HA2 GLY A 10 4.103 12.502 5.164 1.00 18.74 H new ATOM 0 HA3 GLY A 10 4.693 14.151 5.110 1.00 18.74 H new ATOM 168 N LYS A 11 3.284 12.845 2.426 1.00 13.56 N ATOM 169 CA LYS A 11 2.218 12.953 1.478 1.00 11.91 C ATOM 170 C LYS A 11 1.254 11.846 1.734 1.00 10.18 C ATOM 171 O LYS A 11 1.639 10.680 1.670 1.00 9.10 O ATOM 172 CB LYS A 11 2.850 13.019 0.077 1.00 13.43 C ATOM 173 CG LYS A 11 1.837 13.300 -1.035 1.00 16.69 C ATOM 174 CD LYS A 11 2.500 13.183 -2.410 1.00 17.92 C ATOM 175 CE LYS A 11 3.904 13.787 -2.471 1.00 20.81 C ATOM 176 NZ LYS A 11 4.346 13.711 -3.882 1.00 21.93 N ATOM 0 H LYS A 11 3.953 12.109 2.199 1.00 13.56 H new ATOM 0 HA LYS A 11 1.622 13.861 1.567 1.00 11.91 H new ATOM 0 HB2 LYS A 11 3.614 13.797 0.067 1.00 13.43 H new ATOM 0 HB3 LYS A 11 3.354 12.075 -0.131 1.00 13.43 H new ATOM 0 HG2 LYS A 11 1.007 12.597 -0.964 1.00 16.69 H new ATOM 0 HG3 LYS A 11 1.420 14.299 -0.910 1.00 16.69 H new ATOM 0 HD2 LYS A 11 2.555 12.131 -2.688 1.00 17.92 H new ATOM 0 HD3 LYS A 11 1.870 13.676 -3.150 1.00 17.92 H new ATOM 0 HE2 LYS A 11 3.895 14.821 -2.125 1.00 20.81 H new ATOM 0 HE3 LYS A 11 4.588 13.240 -1.822 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 5.372 13.547 -3.916 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 3.854 12.928 -4.358 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 4.122 14.605 -4.364 1.00 21.93 H new ATOM 190 N THR A 12 -0.040 12.156 1.931 1.00 9.63 N ATOM 191 CA THR A 12 -0.980 11.079 1.933 1.00 9.85 C ATOM 192 C THR A 12 -1.402 11.022 0.505 1.00 11.66 C ATOM 193 O THR A 12 -1.672 12.019 -0.163 1.00 12.33 O ATOM 194 CB THR A 12 -2.218 11.339 2.739 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.823 11.841 4.007 1.00 10.91 O ATOM 196 CG2 THR A 12 -2.986 10.030 2.988 1.00 9.63 C ATOM 0 H THR A 12 -0.419 13.091 2.080 1.00 9.63 H new ATOM 0 HA THR A 12 -0.526 10.184 2.358 1.00 9.85 H new ATOM 0 HB THR A 12 -2.851 12.042 2.197 1.00 10.85 H new ATOM 0 HG1 THR A 12 -2.619 12.020 4.550 1.00 10.91 H new ATOM 0 HG21 THR A 12 -3.881 10.239 3.574 1.00 9.63 H new ATOM 0 HG22 THR A 12 -3.272 9.589 2.033 1.00 9.63 H new ATOM 0 HG23 THR A 12 -2.350 9.333 3.533 1.00 9.63 H new ATOM 204 N ILE A 13 -1.339 9.838 -0.131 1.00 10.42 N ATOM 205 CA ILE A 13 -1.726 9.563 -1.480 1.00 11.84 C ATOM 206 C ILE A 13 -3.055 8.897 -1.380 1.00 10.55 C ATOM 207 O ILE A 13 -3.272 7.990 -0.578 1.00 11.92 O ATOM 208 CB ILE A 13 -0.592 8.742 -2.019 1.00 14.86 C ATOM 209 CG1 ILE A 13 0.695 9.583 -1.984 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.106 8.207 -3.366 1.00 17.08 C ATOM 211 CD1 ILE A 13 1.951 9.003 -2.633 1.00 16.46 C ATOM 0 H ILE A 13 -0.987 9.004 0.340 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.867 10.402 -2.161 1.00 11.84 H new ATOM 0 HB ILE A 13 -0.295 7.867 -1.440 1.00 14.86 H new ATOM 0 HG12 ILE A 13 0.482 10.538 -2.464 1.00 14.87 H new ATOM 0 HG13 ILE A 13 0.927 9.795 -0.940 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -0.335 7.593 -3.831 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -2.000 7.605 -3.201 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -1.348 9.044 -4.021 1.00 17.08 H new ATOM 0 HD11 ILE A 13 2.774 9.710 -2.528 1.00 16.46 H new ATOM 0 HD12 ILE A 13 2.213 8.065 -2.144 1.00 16.46 H new ATOM 0 HD13 ILE A 13 1.762 8.820 -3.691 1.00 16.46 H new ATOM 223 N THR A 14 -4.009 9.292 -2.242 1.00 9.39 N ATOM 224 CA THR A 14 -5.358 8.822 -2.205 1.00 9.63 C ATOM 225 C THR A 14 -5.362 7.907 -3.381 1.00 11.20 C ATOM 226 O THR A 14 -5.473 8.383 -4.510 1.00 11.63 O ATOM 227 CB THR A 14 -6.318 9.973 -2.261 1.00 10.38 C ATOM 228 OG1 THR A 14 -6.176 10.932 -1.224 1.00 16.30 O ATOM 229 CG2 THR A 14 -7.735 9.393 -2.116 1.00 11.66 C ATOM 0 H THR A 14 -3.834 9.962 -2.991 1.00 9.39 H new ATOM 0 HA THR A 14 -5.678 8.309 -1.298 1.00 9.63 H new ATOM 0 HB THR A 14 -6.120 10.485 -3.203 1.00 10.38 H new ATOM 0 HG1 THR A 14 -6.840 11.643 -1.343 1.00 16.30 H new ATOM 0 HG21 THR A 14 -8.465 10.202 -2.152 1.00 11.66 H new ATOM 0 HG22 THR A 14 -7.927 8.694 -2.930 1.00 11.66 H new ATOM 0 HG23 THR A 14 -7.819 8.871 -1.163 1.00 11.66 H new ATOM 237 N LEU A 15 -5.239 6.582 -3.186 1.00 8.29 N ATOM 238 CA LEU A 15 -5.184 5.585 -4.210 1.00 9.03 C ATOM 239 C LEU A 15 -6.534 4.996 -4.432 1.00 8.59 C ATOM 240 O LEU A 15 -7.071 4.455 -3.467 1.00 7.79 O ATOM 241 CB LEU A 15 -4.273 4.375 -3.945 1.00 11.08 C ATOM 242 CG LEU A 15 -2.811 4.687 -3.581 1.00 15.79 C ATOM 243 CD1 LEU A 15 -2.104 3.390 -3.151 1.00 15.27 C ATOM 244 CD2 LEU A 15 -2.010 5.354 -4.711 1.00 15.88 C ATOM 0 H LEU A 15 -5.174 6.181 -2.250 1.00 8.29 H new ATOM 0 HA LEU A 15 -4.781 6.141 -5.057 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -4.709 3.790 -3.136 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -4.277 3.743 -4.833 1.00 11.08 H new ATOM 0 HG LEU A 15 -2.847 5.409 -2.765 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -1.068 3.609 -2.893 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -2.613 2.968 -2.284 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -2.130 2.673 -3.971 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -0.991 5.540 -4.373 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -1.990 4.696 -5.580 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -2.481 6.299 -4.982 1.00 15.88 H new ATOM 256 N GLU A 16 -7.071 5.121 -5.659 1.00 11.04 N ATOM 257 CA GLU A 16 -8.337 4.610 -6.084 1.00 11.50 C ATOM 258 C GLU A 16 -8.010 3.287 -6.685 1.00 10.13 C ATOM 259 O GLU A 16 -7.710 3.259 -7.878 1.00 9.83 O ATOM 260 CB GLU A 16 -8.990 5.496 -7.159 1.00 17.22 C ATOM 261 CG GLU A 16 -9.451 6.842 -6.595 1.00 23.33 C ATOM 262 CD GLU A 16 -10.073 7.703 -7.686 1.00 26.99 C ATOM 263 OE1 GLU A 16 -11.146 7.213 -8.128 1.00 28.86 O ATOM 264 OE2 GLU A 16 -9.602 8.823 -8.018 1.00 28.90 O ATOM 0 H GLU A 16 -6.584 5.615 -6.407 1.00 11.04 H new ATOM 0 HA GLU A 16 -9.040 4.563 -5.252 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -8.279 5.667 -7.968 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -9.844 4.973 -7.590 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -10.176 6.678 -5.798 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -8.603 7.365 -6.152 1.00 23.33 H new ATOM 271 N VAL A 17 -8.151 2.191 -5.918 1.00 8.99 N ATOM 272 CA VAL A 17 -7.907 0.837 -6.308 1.00 8.85 C ATOM 273 C VAL A 17 -9.135 0.033 -6.049 1.00 8.04 C ATOM 274 O VAL A 17 -10.082 0.625 -5.534 1.00 8.99 O ATOM 275 CB VAL A 17 -6.704 0.209 -5.669 1.00 9.78 C ATOM 276 CG1 VAL A 17 -5.435 0.903 -6.193 1.00 12.05 C ATOM 277 CG2 VAL A 17 -6.765 0.254 -4.133 1.00 10.54 C ATOM 0 H VAL A 17 -8.460 2.259 -4.948 1.00 8.99 H new ATOM 0 HA VAL A 17 -7.672 0.851 -7.372 1.00 8.85 H new ATOM 0 HB VAL A 17 -6.684 -0.846 -5.941 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -4.557 0.451 -5.732 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -5.377 0.787 -7.275 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -5.471 1.963 -5.943 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -5.871 -0.213 -3.720 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -6.819 1.291 -3.801 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -7.648 -0.284 -3.788 1.00 10.54 H new ATOM 287 N GLU A 18 -9.238 -1.215 -6.540 1.00 7.29 N ATOM 288 CA GLU A 18 -10.453 -1.969 -6.515 1.00 7.08 C ATOM 289 C GLU A 18 -10.260 -3.171 -5.655 1.00 6.45 C ATOM 290 O GLU A 18 -9.142 -3.672 -5.541 1.00 5.28 O ATOM 291 CB GLU A 18 -10.734 -2.466 -7.943 1.00 10.28 C ATOM 292 CG GLU A 18 -11.107 -1.370 -8.942 1.00 12.65 C ATOM 293 CD GLU A 18 -12.356 -0.554 -8.643 1.00 14.15 C ATOM 294 OE1 GLU A 18 -13.220 -1.094 -7.901 1.00 18.17 O ATOM 295 OE2 GLU A 18 -12.484 0.615 -9.096 1.00 14.33 O ATOM 0 H GLU A 18 -8.456 -1.713 -6.966 1.00 7.29 H new ATOM 0 HA GLU A 18 -11.268 -1.352 -6.137 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -9.851 -2.988 -8.311 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -11.543 -3.195 -7.906 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -10.265 -0.683 -9.020 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -11.232 -1.833 -9.921 1.00 12.65 H new ATOM 302 N PRO A 19 -11.246 -3.764 -5.050 1.00 7.24 N ATOM 303 CA PRO A 19 -11.003 -4.826 -4.117 1.00 7.07 C ATOM 304 C PRO A 19 -10.530 -6.104 -4.720 1.00 6.65 C ATOM 305 O PRO A 19 -10.183 -6.995 -3.947 1.00 6.37 O ATOM 306 CB PRO A 19 -12.352 -5.023 -3.429 1.00 7.61 C ATOM 307 CG PRO A 19 -13.383 -4.515 -4.449 1.00 8.16 C ATOM 308 CD PRO A 19 -12.615 -3.282 -4.952 1.00 7.49 C ATOM 0 HA PRO A 19 -10.188 -4.553 -3.447 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -12.522 -6.071 -3.181 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -12.407 -4.462 -2.496 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -13.588 -5.237 -5.239 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -14.340 -4.261 -3.993 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -12.991 -2.938 -5.915 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -12.699 -2.444 -4.259 1.00 7.49 H new ATOM 316 N SER A 20 -10.463 -6.171 -6.062 1.00 6.80 N ATOM 317 CA SER A 20 -9.865 -7.310 -6.687 1.00 6.28 C ATOM 318 C SER A 20 -8.394 -7.186 -6.892 1.00 8.45 C ATOM 319 O SER A 20 -7.704 -8.131 -7.270 1.00 7.26 O ATOM 320 CB SER A 20 -10.508 -7.680 -8.034 1.00 8.57 C ATOM 321 OG SER A 20 -11.832 -8.147 -7.820 1.00 11.13 O ATOM 0 H SER A 20 -10.813 -5.457 -6.701 1.00 6.80 H new ATOM 0 HA SER A 20 -10.053 -8.107 -5.968 1.00 6.28 H new ATOM 0 HB2 SER A 20 -10.520 -6.812 -8.693 1.00 8.57 H new ATOM 0 HB3 SER A 20 -9.917 -8.449 -8.531 1.00 8.57 H new ATOM 0 HG SER A 20 -12.240 -8.380 -8.680 1.00 11.13 H new ATOM 327 N ASP A 21 -7.797 -5.991 -6.733 1.00 7.50 N ATOM 328 CA ASP A 21 -6.409 -5.692 -6.899 1.00 7.70 C ATOM 329 C ASP A 21 -5.519 -6.297 -5.869 1.00 7.08 C ATOM 330 O ASP A 21 -5.838 -6.328 -4.681 1.00 8.11 O ATOM 331 CB ASP A 21 -6.174 -4.174 -6.837 1.00 11.00 C ATOM 332 CG ASP A 21 -6.490 -3.485 -8.158 1.00 15.32 C ATOM 333 OD1 ASP A 21 -5.993 -3.991 -9.199 1.00 14.36 O ATOM 334 OD2 ASP A 21 -7.167 -2.422 -8.161 1.00 18.03 O ATOM 0 H ASP A 21 -8.333 -5.165 -6.466 1.00 7.50 H new ATOM 0 HA ASP A 21 -6.156 -6.118 -7.870 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -6.793 -3.745 -6.049 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -5.136 -3.980 -6.568 1.00 11.00 H new ATOM 339 N THR A 22 -4.299 -6.559 -6.372 1.00 5.37 N ATOM 340 CA THR A 22 -3.285 -7.161 -5.564 1.00 6.01 C ATOM 341 C THR A 22 -2.512 -6.064 -4.915 1.00 8.01 C ATOM 342 O THR A 22 -2.615 -4.885 -5.248 1.00 8.11 O ATOM 343 CB THR A 22 -2.473 -8.244 -6.210 1.00 8.92 C ATOM 344 OG1 THR A 22 -1.653 -7.693 -7.231 1.00 10.22 O ATOM 345 CG2 THR A 22 -3.490 -9.267 -6.743 1.00 9.65 C ATOM 0 H THR A 22 -4.016 -6.356 -7.331 1.00 5.37 H new ATOM 0 HA THR A 22 -3.768 -7.760 -4.792 1.00 6.01 H new ATOM 0 HB THR A 22 -1.788 -8.731 -5.515 1.00 8.92 H new ATOM 0 HG1 THR A 22 -1.125 -8.406 -7.647 1.00 10.22 H new ATOM 0 HG21 THR A 22 -2.961 -10.087 -7.228 1.00 9.65 H new ATOM 0 HG22 THR A 22 -4.082 -9.657 -5.915 1.00 9.65 H new ATOM 0 HG23 THR A 22 -4.149 -8.783 -7.464 1.00 9.65 H new ATOM 353 N ILE A 23 -1.564 -6.421 -4.030 1.00 8.32 N ATOM 354 CA ILE A 23 -0.626 -5.516 -3.443 1.00 9.92 C ATOM 355 C ILE A 23 0.400 -5.129 -4.451 1.00 10.01 C ATOM 356 O ILE A 23 0.878 -3.995 -4.447 1.00 8.71 O ATOM 357 CB ILE A 23 -0.077 -6.087 -2.169 1.00 10.78 C ATOM 358 CG1 ILE A 23 -1.200 -6.658 -1.287 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.925 -5.171 -1.447 1.00 10.90 C ATOM 360 CD1 ILE A 23 -2.304 -5.702 -0.838 1.00 12.30 C ATOM 0 H ILE A 23 -1.447 -7.382 -3.710 1.00 8.32 H new ATOM 0 HA ILE A 23 -1.117 -4.588 -3.150 1.00 9.92 H new ATOM 0 HB ILE A 23 0.548 -6.938 -2.441 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -1.668 -7.480 -1.829 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -0.742 -7.085 -0.395 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.273 -5.659 -0.536 1.00 10.90 H new ATOM 0 HG22 ILE A 23 1.775 -4.974 -2.101 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.439 -4.230 -1.191 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -3.025 -6.242 -0.224 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -1.868 -4.890 -0.256 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -2.808 -5.291 -1.713 1.00 12.30 H new ATOM 372 N GLU A 24 0.715 -5.955 -5.465 1.00 9.54 N ATOM 373 CA GLU A 24 1.537 -5.559 -6.566 1.00 11.81 C ATOM 374 C GLU A 24 0.861 -4.442 -7.284 1.00 11.14 C ATOM 375 O GLU A 24 1.427 -3.360 -7.435 1.00 10.62 O ATOM 376 CB GLU A 24 1.894 -6.722 -7.506 1.00 19.24 C ATOM 377 CG GLU A 24 2.715 -7.694 -6.657 1.00 27.76 C ATOM 378 CD GLU A 24 3.409 -8.718 -7.543 1.00 32.92 C ATOM 379 OE1 GLU A 24 2.692 -9.542 -8.172 1.00 36.51 O ATOM 380 OE2 GLU A 24 4.667 -8.750 -7.600 1.00 34.80 O ATOM 0 H GLU A 24 0.391 -6.920 -5.521 1.00 9.54 H new ATOM 0 HA GLU A 24 2.496 -5.217 -6.177 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.996 -7.202 -7.895 1.00 19.24 H new ATOM 0 HB3 GLU A 24 2.466 -6.371 -8.365 1.00 19.24 H new ATOM 0 HG2 GLU A 24 3.456 -7.144 -6.077 1.00 27.76 H new ATOM 0 HG3 GLU A 24 2.066 -8.202 -5.944 1.00 27.76 H new ATOM 387 N ASN A 25 -0.417 -4.585 -7.679 1.00 9.43 N ATOM 388 CA ASN A 25 -1.272 -3.590 -8.248 1.00 10.96 C ATOM 389 C ASN A 25 -1.300 -2.278 -7.542 1.00 9.68 C ATOM 390 O ASN A 25 -1.362 -1.219 -8.164 1.00 9.33 O ATOM 391 CB ASN A 25 -2.709 -4.058 -8.534 1.00 16.78 C ATOM 392 CG ASN A 25 -2.699 -5.350 -9.338 1.00 22.31 C ATOM 393 OD1 ASN A 25 -3.939 -5.899 -9.444 1.00 25.66 O flip ATOM 394 ND2 ASN A 25 -1.771 -5.865 -9.959 1.00 24.70 N flip ATOM 0 H ASN A 25 -0.894 -5.482 -7.591 1.00 9.43 H new ATOM 0 HA ASN A 25 -0.777 -3.423 -9.204 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -3.241 -4.211 -7.595 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -3.247 -3.285 -9.083 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -0.833 -5.470 -9.894 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -1.939 -6.687 -10.539 1.00 24.70 H new ATOM 401 N VAL A 26 -1.290 -2.268 -6.197 1.00 6.52 N ATOM 402 CA VAL A 26 -1.480 -1.135 -5.345 1.00 5.53 C ATOM 403 C VAL A 26 -0.284 -0.259 -5.200 1.00 4.42 C ATOM 404 O VAL A 26 -0.217 0.948 -5.425 1.00 3.40 O ATOM 405 CB VAL A 26 -1.950 -1.585 -3.993 1.00 3.86 C ATOM 406 CG1 VAL A 26 -1.640 -0.750 -2.739 1.00 7.25 C ATOM 407 CG2 VAL A 26 -3.424 -2.023 -4.026 1.00 8.12 C ATOM 0 H VAL A 26 -1.136 -3.123 -5.663 1.00 6.52 H new ATOM 0 HA VAL A 26 -2.237 -0.522 -5.835 1.00 5.53 H new ATOM 0 HB VAL A 26 -1.279 -2.429 -3.831 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -2.063 -1.240 -1.862 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -0.560 -0.660 -2.619 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -2.077 0.243 -2.846 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -3.731 -2.343 -3.030 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -4.045 -1.186 -4.346 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -3.542 -2.851 -4.725 1.00 8.12 H new ATOM 417 N LYS A 27 0.863 -0.920 -4.960 1.00 2.64 N ATOM 418 CA LYS A 27 2.166 -0.370 -5.174 1.00 4.14 C ATOM 419 C LYS A 27 2.454 0.052 -6.573 1.00 5.58 C ATOM 420 O LYS A 27 3.333 0.893 -6.750 1.00 4.11 O ATOM 421 CB LYS A 27 3.214 -1.421 -4.771 1.00 3.97 C ATOM 422 CG LYS A 27 3.178 -1.836 -3.299 1.00 7.45 C ATOM 423 CD LYS A 27 4.313 -2.815 -2.991 1.00 9.02 C ATOM 424 CE LYS A 27 4.414 -3.517 -1.635 1.00 12.90 C ATOM 425 NZ LYS A 27 5.608 -4.382 -1.772 1.00 15.47 N ATOM 0 H LYS A 27 0.883 -1.875 -4.603 1.00 2.64 H new ATOM 0 HA LYS A 27 2.208 0.534 -4.566 1.00 4.14 H new ATOM 0 HB2 LYS A 27 3.072 -2.309 -5.387 1.00 3.97 H new ATOM 0 HB3 LYS A 27 4.206 -1.030 -4.999 1.00 3.97 H new ATOM 0 HG2 LYS A 27 3.268 -0.955 -2.664 1.00 7.45 H new ATOM 0 HG3 LYS A 27 2.218 -2.298 -3.069 1.00 7.45 H new ATOM 0 HD2 LYS A 27 4.273 -3.596 -3.750 1.00 9.02 H new ATOM 0 HD3 LYS A 27 5.248 -2.274 -3.139 1.00 9.02 H new ATOM 0 HE2 LYS A 27 4.530 -2.801 -0.822 1.00 12.90 H new ATOM 0 HE3 LYS A 27 3.519 -4.101 -1.420 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 5.397 -5.327 -1.392 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 5.865 -4.462 -2.776 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 6.401 -3.965 -1.244 1.00 15.47 H new ATOM 439 N ALA A 28 1.857 -0.519 -7.635 1.00 6.61 N ATOM 440 CA ALA A 28 2.116 -0.073 -8.968 1.00 7.74 C ATOM 441 C ALA A 28 1.452 1.233 -9.238 1.00 9.17 C ATOM 442 O ALA A 28 1.892 2.078 -10.017 1.00 11.45 O ATOM 443 CB ALA A 28 1.625 -1.072 -10.030 1.00 7.68 C ATOM 0 H ALA A 28 1.194 -1.291 -7.570 1.00 6.61 H new ATOM 0 HA ALA A 28 3.199 0.024 -9.038 1.00 7.74 H new ATOM 0 HB1 ALA A 28 1.847 -0.684 -11.024 1.00 7.68 H new ATOM 0 HB2 ALA A 28 2.131 -2.028 -9.892 1.00 7.68 H new ATOM 0 HB3 ALA A 28 0.549 -1.213 -9.927 1.00 7.68 H new ATOM 449 N LYS A 29 0.424 1.690 -8.502 1.00 8.96 N ATOM 450 CA LYS A 29 -0.112 3.015 -8.461 1.00 7.90 C ATOM 451 C LYS A 29 0.820 3.984 -7.820 1.00 6.92 C ATOM 452 O LYS A 29 0.856 5.162 -8.173 1.00 6.87 O ATOM 453 CB LYS A 29 -1.483 3.116 -7.772 1.00 10.28 C ATOM 454 CG LYS A 29 -2.596 2.416 -8.555 1.00 14.94 C ATOM 455 CD LYS A 29 -3.046 3.161 -9.813 1.00 19.69 C ATOM 456 CE LYS A 29 -4.284 2.604 -10.519 1.00 22.63 C ATOM 457 NZ LYS A 29 -4.563 3.534 -11.636 1.00 24.98 N ATOM 0 H LYS A 29 -0.081 1.066 -7.873 1.00 8.96 H new ATOM 0 HA LYS A 29 -0.247 3.275 -9.511 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -1.416 2.679 -6.776 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -1.742 4.167 -7.642 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -2.254 1.421 -8.839 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -3.456 2.282 -7.899 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -3.242 4.199 -9.545 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -2.219 3.166 -10.523 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -4.103 1.594 -10.887 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -5.132 2.548 -9.836 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -5.400 3.207 -12.159 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -4.741 4.487 -11.258 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -3.744 3.563 -12.277 1.00 24.98 H new ATOM 471 N ILE A 30 1.663 3.571 -6.857 1.00 4.57 N ATOM 472 CA ILE A 30 2.627 4.492 -6.340 1.00 5.58 C ATOM 473 C ILE A 30 3.898 4.505 -7.118 1.00 7.26 C ATOM 474 O ILE A 30 4.740 5.401 -7.112 1.00 9.46 O ATOM 475 CB ILE A 30 2.955 4.189 -4.908 1.00 5.36 C ATOM 476 CG1 ILE A 30 1.677 4.370 -4.072 1.00 2.94 C ATOM 477 CG2 ILE A 30 4.154 4.971 -4.345 1.00 2.78 C ATOM 478 CD1 ILE A 30 1.774 4.000 -2.592 1.00 2.00 C ATOM 0 H ILE A 30 1.680 2.636 -6.449 1.00 4.57 H new ATOM 0 HA ILE A 30 2.161 5.474 -6.423 1.00 5.58 H new ATOM 0 HB ILE A 30 3.293 3.154 -4.852 1.00 5.36 H new ATOM 0 HG12 ILE A 30 1.367 5.412 -4.144 1.00 2.94 H new ATOM 0 HG13 ILE A 30 0.886 3.770 -4.523 1.00 2.94 H new ATOM 0 HG21 ILE A 30 4.317 4.688 -3.305 1.00 2.78 H new ATOM 0 HG22 ILE A 30 5.045 4.740 -4.928 1.00 2.78 H new ATOM 0 HG23 ILE A 30 3.950 6.040 -4.402 1.00 2.78 H new ATOM 0 HD11 ILE A 30 0.811 4.171 -2.110 1.00 2.00 H new ATOM 0 HD12 ILE A 30 2.046 2.949 -2.497 1.00 2.00 H new ATOM 0 HD13 ILE A 30 2.534 4.616 -2.112 1.00 2.00 H new ATOM 490 N GLN A 31 4.144 3.455 -7.922 1.00 7.06 N ATOM 491 CA GLN A 31 5.184 3.460 -8.904 1.00 8.67 C ATOM 492 C GLN A 31 4.849 4.393 -10.016 1.00 10.90 C ATOM 493 O GLN A 31 5.627 5.043 -10.712 1.00 9.63 O ATOM 494 CB GLN A 31 5.315 2.059 -9.526 1.00 9.12 C ATOM 495 CG GLN A 31 6.513 1.735 -10.420 1.00 10.76 C ATOM 496 CD GLN A 31 6.509 0.270 -10.834 1.00 13.78 C ATOM 497 OE1 GLN A 31 5.611 -0.539 -10.611 1.00 14.48 O ATOM 498 NE2 GLN A 31 7.670 -0.099 -11.440 1.00 14.76 N ATOM 0 H GLN A 31 3.611 2.586 -7.890 1.00 7.06 H new ATOM 0 HA GLN A 31 6.106 3.766 -8.410 1.00 8.67 H new ATOM 0 HB2 GLN A 31 5.315 1.338 -8.708 1.00 9.12 H new ATOM 0 HB3 GLN A 31 4.414 1.877 -10.111 1.00 9.12 H new ATOM 0 HG2 GLN A 31 6.489 2.367 -11.308 1.00 10.76 H new ATOM 0 HG3 GLN A 31 7.438 1.964 -9.891 1.00 10.76 H new ATOM 0 HE21 GLN A 31 8.398 0.594 -11.612 1.00 14.76 H new ATOM 0 HE22 GLN A 31 7.812 -1.069 -11.722 1.00 14.76 H new ATOM 507 N ASP A 32 3.534 4.473 -10.288 1.00 10.93 N ATOM 508 CA ASP A 32 3.032 5.345 -11.304 1.00 14.01 C ATOM 509 C ASP A 32 3.147 6.769 -10.882 1.00 14.04 C ATOM 510 O ASP A 32 3.783 7.604 -11.522 1.00 13.39 O ATOM 511 CB ASP A 32 1.537 5.080 -11.552 1.00 18.01 C ATOM 512 CG ASP A 32 0.997 5.737 -12.814 1.00 24.33 C ATOM 513 OD1 ASP A 32 1.618 5.638 -13.906 1.00 26.29 O ATOM 514 OD2 ASP A 32 -0.067 6.400 -12.687 1.00 25.17 O ATOM 0 H ASP A 32 2.817 3.933 -9.803 1.00 10.93 H new ATOM 0 HA ASP A 32 3.619 5.157 -12.203 1.00 14.01 H new ATOM 0 HB2 ASP A 32 1.374 4.004 -11.616 1.00 18.01 H new ATOM 0 HB3 ASP A 32 0.967 5.438 -10.695 1.00 18.01 H new ATOM 519 N LYS A 33 2.593 7.100 -9.702 1.00 14.22 N ATOM 520 CA LYS A 33 2.554 8.430 -9.179 1.00 14.00 C ATOM 521 C LYS A 33 3.884 8.929 -8.729 1.00 12.37 C ATOM 522 O LYS A 33 4.391 9.930 -9.232 1.00 12.17 O ATOM 523 CB LYS A 33 1.610 8.422 -7.965 1.00 18.62 C ATOM 524 CG LYS A 33 1.427 9.866 -7.491 1.00 24.00 C ATOM 525 CD LYS A 33 0.258 10.096 -6.532 1.00 27.61 C ATOM 526 CE LYS A 33 0.234 11.391 -5.717 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.311 12.513 -6.513 1.00 30.06 N ATOM 0 H LYS A 33 2.155 6.414 -9.088 1.00 14.22 H new ATOM 0 HA LYS A 33 2.217 9.091 -9.978 1.00 14.00 H new ATOM 0 HB2 LYS A 33 0.648 7.986 -8.234 1.00 18.62 H new ATOM 0 HB3 LYS A 33 2.025 7.809 -7.165 1.00 18.62 H new ATOM 0 HG2 LYS A 33 2.346 10.190 -7.002 1.00 24.00 H new ATOM 0 HG3 LYS A 33 1.290 10.503 -8.365 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -0.663 10.052 -7.113 1.00 27.61 H new ATOM 0 HD3 LYS A 33 0.233 9.261 -5.831 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.371 11.249 -4.821 1.00 27.64 H new ATOM 0 HE3 LYS A 33 1.243 11.634 -5.385 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.316 13.378 -5.936 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 0.282 12.662 -7.355 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.283 12.289 -6.809 1.00 30.06 H new ATOM 541 N GLU A 34 4.517 8.308 -7.718 1.00 10.11 N ATOM 542 CA GLU A 34 5.733 8.791 -7.142 1.00 10.07 C ATOM 543 C GLU A 34 6.915 8.193 -7.824 1.00 9.32 C ATOM 544 O GLU A 34 8.010 8.736 -7.960 1.00 11.61 O ATOM 545 CB GLU A 34 5.876 8.530 -5.633 1.00 14.77 C ATOM 546 CG GLU A 34 4.699 9.075 -4.822 1.00 18.75 C ATOM 547 CD GLU A 34 4.735 10.596 -4.824 1.00 22.28 C ATOM 548 OE1 GLU A 34 5.767 11.113 -4.318 1.00 25.19 O ATOM 549 OE2 GLU A 34 3.766 11.311 -5.194 1.00 21.95 O ATOM 0 H GLU A 34 4.174 7.448 -7.290 1.00 10.11 H new ATOM 0 HA GLU A 34 5.691 9.871 -7.285 1.00 10.07 H new ATOM 0 HB2 GLU A 34 5.964 7.457 -5.461 1.00 14.77 H new ATOM 0 HB3 GLU A 34 6.799 8.986 -5.276 1.00 14.77 H new ATOM 0 HG2 GLU A 34 3.759 8.723 -5.247 1.00 18.75 H new ATOM 0 HG3 GLU A 34 4.746 8.702 -3.799 1.00 18.75 H new ATOM 556 N GLY A 35 6.850 6.937 -8.302 1.00 7.22 N ATOM 557 CA GLY A 35 7.920 6.273 -8.979 1.00 6.29 C ATOM 558 C GLY A 35 8.860 5.700 -7.975 1.00 6.93 C ATOM 559 O GLY A 35 10.061 5.927 -7.840 1.00 7.41 O ATOM 0 H GLY A 35 6.014 6.359 -8.212 1.00 7.22 H new ATOM 0 HA2 GLY A 35 7.526 5.482 -9.618 1.00 6.29 H new ATOM 0 HA3 GLY A 35 8.446 6.974 -9.627 1.00 6.29 H new ATOM 563 N ILE A 36 8.269 4.818 -7.149 1.00 5.86 N ATOM 564 CA ILE A 36 9.064 4.252 -6.104 1.00 6.07 C ATOM 565 C ILE A 36 9.049 2.795 -6.415 1.00 6.36 C ATOM 566 O ILE A 36 7.966 2.376 -6.823 1.00 6.18 O ATOM 567 CB ILE A 36 8.445 4.543 -4.769 1.00 7.47 C ATOM 568 CG1 ILE A 36 8.596 6.062 -4.579 1.00 8.52 C ATOM 569 CG2 ILE A 36 9.357 3.808 -3.773 1.00 7.36 C ATOM 570 CD1 ILE A 36 8.143 6.611 -3.227 1.00 9.49 C ATOM 0 H ILE A 36 7.298 4.510 -7.196 1.00 5.86 H new ATOM 0 HA ILE A 36 10.076 4.653 -6.053 1.00 6.07 H new ATOM 0 HB ILE A 36 7.402 4.245 -4.657 1.00 7.47 H new ATOM 0 HG12 ILE A 36 9.644 6.325 -4.724 1.00 8.52 H new ATOM 0 HG13 ILE A 36 8.030 6.565 -5.363 1.00 8.52 H new ATOM 0 HG21 ILE A 36 8.986 3.960 -2.759 1.00 7.36 H new ATOM 0 HG22 ILE A 36 9.361 2.742 -4.002 1.00 7.36 H new ATOM 0 HG23 ILE A 36 10.371 4.200 -3.851 1.00 7.36 H new ATOM 0 HD11 ILE A 36 8.294 7.690 -3.203 1.00 9.49 H new ATOM 0 HD12 ILE A 36 7.086 6.389 -3.080 1.00 9.49 H new ATOM 0 HD13 ILE A 36 8.725 6.145 -2.432 1.00 9.49 H new ATOM 582 N PRO A 37 9.948 1.871 -6.247 1.00 8.65 N ATOM 583 CA PRO A 37 9.894 0.492 -6.637 1.00 9.18 C ATOM 584 C PRO A 37 9.008 -0.307 -5.746 1.00 9.85 C ATOM 585 O PRO A 37 9.052 -0.130 -4.529 1.00 8.51 O ATOM 586 CB PRO A 37 11.274 -0.086 -6.330 1.00 11.42 C ATOM 587 CG PRO A 37 12.252 1.100 -6.323 1.00 9.27 C ATOM 588 CD PRO A 37 11.313 2.245 -5.912 1.00 8.33 C ATOM 0 HA PRO A 37 9.559 0.447 -7.673 1.00 9.18 H new ATOM 0 HB2 PRO A 37 11.276 -0.596 -5.367 1.00 11.42 H new ATOM 0 HB3 PRO A 37 11.562 -0.822 -7.081 1.00 11.42 H new ATOM 0 HG2 PRO A 37 13.067 0.959 -5.613 1.00 9.27 H new ATOM 0 HG3 PRO A 37 12.705 1.268 -7.300 1.00 9.27 H new ATOM 0 HD2 PRO A 37 11.400 2.440 -4.843 1.00 8.33 H new ATOM 0 HD3 PRO A 37 11.590 3.165 -6.427 1.00 8.33 H new ATOM 596 N PRO A 38 8.224 -1.196 -6.281 1.00 8.71 N ATOM 597 CA PRO A 38 7.406 -2.079 -5.501 1.00 9.08 C ATOM 598 C PRO A 38 8.201 -2.924 -4.566 1.00 9.28 C ATOM 599 O PRO A 38 7.594 -3.378 -3.598 1.00 6.50 O ATOM 600 CB PRO A 38 6.678 -2.925 -6.543 1.00 10.31 C ATOM 601 CG PRO A 38 6.448 -1.908 -7.673 1.00 10.81 C ATOM 602 CD PRO A 38 7.818 -1.211 -7.678 1.00 12.00 C ATOM 0 HA PRO A 38 6.725 -1.530 -4.851 1.00 9.08 H new ATOM 0 HB2 PRO A 38 7.279 -3.773 -6.873 1.00 10.31 H new ATOM 0 HB3 PRO A 38 5.741 -3.328 -6.159 1.00 10.31 H new ATOM 0 HG2 PRO A 38 6.219 -2.386 -8.625 1.00 10.81 H new ATOM 0 HG3 PRO A 38 5.630 -1.221 -7.457 1.00 10.81 H new ATOM 0 HD2 PRO A 38 8.536 -1.752 -8.294 1.00 12.00 H new ATOM 0 HD3 PRO A 38 7.748 -0.201 -8.082 1.00 12.00 H new ATOM 610 N ASP A 39 9.466 -3.285 -4.847 1.00 11.20 N ATOM 611 CA ASP A 39 10.219 -4.021 -3.879 1.00 14.96 C ATOM 612 C ASP A 39 10.593 -3.183 -2.705 1.00 13.99 C ATOM 613 O ASP A 39 10.592 -3.633 -1.561 1.00 13.75 O ATOM 614 CB ASP A 39 11.351 -4.884 -4.462 1.00 24.16 C ATOM 615 CG ASP A 39 12.421 -4.015 -5.106 1.00 31.06 C ATOM 616 OD1 ASP A 39 12.201 -3.487 -6.229 1.00 34.22 O ATOM 617 OD2 ASP A 39 13.525 -3.932 -4.505 1.00 35.55 O ATOM 0 H ASP A 39 9.956 -3.076 -5.717 1.00 11.20 H new ATOM 0 HA ASP A 39 9.542 -4.779 -3.485 1.00 14.96 H new ATOM 0 HB2 ASP A 39 11.796 -5.489 -3.672 1.00 24.16 H new ATOM 0 HB3 ASP A 39 10.944 -5.574 -5.201 1.00 24.16 H new ATOM 622 N GLN A 40 10.940 -1.904 -2.933 1.00 11.60 N ATOM 623 CA GLN A 40 11.399 -0.941 -1.980 1.00 10.76 C ATOM 624 C GLN A 40 10.271 -0.481 -1.123 1.00 8.01 C ATOM 625 O GLN A 40 10.426 -0.223 0.070 1.00 8.96 O ATOM 626 CB GLN A 40 12.084 0.296 -2.585 1.00 11.14 C ATOM 627 CG GLN A 40 12.790 1.211 -1.583 1.00 14.85 C ATOM 628 CD GLN A 40 13.022 2.644 -2.040 1.00 16.11 C ATOM 629 OE1 GLN A 40 12.206 3.255 -2.728 1.00 20.52 O ATOM 630 NE2 GLN A 40 14.104 3.300 -1.542 1.00 18.16 N ATOM 0 H GLN A 40 10.894 -1.509 -3.872 1.00 11.60 H new ATOM 0 HA GLN A 40 12.157 -1.468 -1.400 1.00 10.76 H new ATOM 0 HB2 GLN A 40 12.814 -0.038 -3.323 1.00 11.14 H new ATOM 0 HB3 GLN A 40 11.335 0.880 -3.119 1.00 11.14 H new ATOM 0 HG2 GLN A 40 12.203 1.234 -0.665 1.00 14.85 H new ATOM 0 HG3 GLN A 40 13.755 0.769 -1.334 1.00 14.85 H new ATOM 0 HE21 GLN A 40 14.785 2.800 -0.971 1.00 18.16 H new ATOM 0 HE22 GLN A 40 14.235 4.292 -1.740 1.00 18.16 H new ATOM 639 N GLN A 41 9.057 -0.365 -1.690 1.00 6.52 N ATOM 640 CA GLN A 41 7.794 -0.151 -1.055 1.00 3.87 C ATOM 641 C GLN A 41 7.382 -1.354 -0.279 1.00 4.79 C ATOM 642 O GLN A 41 7.158 -2.432 -0.829 1.00 6.34 O ATOM 643 CB GLN A 41 6.658 0.038 -2.075 1.00 4.20 C ATOM 644 CG GLN A 41 6.740 1.309 -2.923 1.00 3.20 C ATOM 645 CD GLN A 41 5.513 1.451 -3.812 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.420 1.653 -3.286 1.00 5.21 O ATOM 647 NE2 GLN A 41 5.663 1.396 -5.163 1.00 7.13 N ATOM 0 H GLN A 41 8.953 -0.428 -2.703 1.00 6.52 H new ATOM 0 HA GLN A 41 7.934 0.734 -0.434 1.00 3.87 H new ATOM 0 HB2 GLN A 41 6.646 -0.823 -2.743 1.00 4.20 H new ATOM 0 HB3 GLN A 41 5.709 0.040 -1.539 1.00 4.20 H new ATOM 0 HG2 GLN A 41 6.825 2.180 -2.273 1.00 3.20 H new ATOM 0 HG3 GLN A 41 7.639 1.282 -3.539 1.00 3.20 H new ATOM 0 HE21 GLN A 41 6.584 1.227 -5.567 1.00 7.13 H new ATOM 0 HE22 GLN A 41 4.855 1.524 -5.772 1.00 7.13 H new ATOM 656 N ARG A 42 7.302 -1.046 1.027 1.00 5.73 N ATOM 657 CA ARG A 42 6.650 -1.894 1.976 1.00 6.97 C ATOM 658 C ARG A 42 5.390 -1.284 2.485 1.00 7.15 C ATOM 659 O ARG A 42 5.294 -0.097 2.793 1.00 7.33 O ATOM 660 CB ARG A 42 7.614 -2.208 3.133 1.00 13.23 C ATOM 661 CG ARG A 42 6.970 -2.997 4.275 1.00 21.27 C ATOM 662 CD ARG A 42 7.960 -3.599 5.274 1.00 26.14 C ATOM 663 NE ARG A 42 8.394 -4.928 4.762 1.00 32.26 N ATOM 664 CZ ARG A 42 9.277 -5.641 5.521 1.00 34.32 C ATOM 665 NH1 ARG A 42 10.029 -5.178 6.563 1.00 35.30 N ATOM 666 NH2 ARG A 42 9.261 -6.987 5.295 1.00 36.39 N ATOM 0 H ARG A 42 7.695 -0.196 1.431 1.00 5.73 H new ATOM 0 HA ARG A 42 6.375 -2.822 1.476 1.00 6.97 H new ATOM 0 HB2 ARG A 42 8.461 -2.774 2.745 1.00 13.23 H new ATOM 0 HB3 ARG A 42 8.010 -1.272 3.528 1.00 13.23 H new ATOM 0 HG2 ARG A 42 6.287 -2.340 4.813 1.00 21.27 H new ATOM 0 HG3 ARG A 42 6.370 -3.801 3.850 1.00 21.27 H new ATOM 0 HD2 ARG A 42 8.820 -2.941 5.399 1.00 26.14 H new ATOM 0 HD3 ARG A 42 7.494 -3.704 6.254 1.00 26.14 H new ATOM 0 HE ARG A 42 8.044 -5.293 3.876 1.00 32.26 H new ATOM 0 HH11 ARG A 42 9.961 -4.200 6.846 1.00 35.30 H new ATOM 0 HH12 ARG A 42 10.658 -5.810 7.058 1.00 35.30 H new ATOM 0 HH21 ARG A 42 8.622 -7.381 4.604 1.00 36.39 H new ATOM 0 HH22 ARG A 42 9.888 -7.599 5.817 1.00 36.39 H new ATOM 680 N LEU A 43 4.296 -2.064 2.432 1.00 4.65 N ATOM 681 CA LEU A 43 3.001 -1.543 2.745 1.00 3.51 C ATOM 682 C LEU A 43 2.456 -2.232 3.948 1.00 5.56 C ATOM 683 O LEU A 43 2.528 -3.453 4.077 1.00 4.19 O ATOM 684 CB LEU A 43 1.987 -1.587 1.590 1.00 3.74 C ATOM 685 CG LEU A 43 0.734 -0.699 1.681 1.00 6.32 C ATOM 686 CD1 LEU A 43 1.047 0.802 1.801 1.00 6.41 C ATOM 687 CD2 LEU A 43 -0.051 -0.895 0.373 1.00 9.55 C ATOM 0 H LEU A 43 4.307 -3.051 2.174 1.00 4.65 H new ATOM 0 HA LEU A 43 3.150 -0.482 2.946 1.00 3.51 H new ATOM 0 HB2 LEU A 43 2.516 -1.322 0.674 1.00 3.74 H new ATOM 0 HB3 LEU A 43 1.655 -2.619 1.479 1.00 3.74 H new ATOM 0 HG LEU A 43 0.187 -0.991 2.577 1.00 6.32 H new ATOM 0 HD11 LEU A 43 0.115 1.364 1.861 1.00 6.41 H new ATOM 0 HD12 LEU A 43 1.636 0.980 2.700 1.00 6.41 H new ATOM 0 HD13 LEU A 43 1.612 1.127 0.927 1.00 6.41 H new ATOM 0 HD21 LEU A 43 -0.952 -0.281 0.394 1.00 9.55 H new ATOM 0 HD22 LEU A 43 0.570 -0.599 -0.472 1.00 9.55 H new ATOM 0 HD23 LEU A 43 -0.329 -1.944 0.269 1.00 9.55 H new ATOM 699 N ILE A 44 1.894 -1.550 4.962 1.00 4.58 N ATOM 700 CA ILE A 44 1.423 -2.073 6.207 1.00 5.55 C ATOM 701 C ILE A 44 0.015 -1.638 6.425 1.00 5.46 C ATOM 702 O ILE A 44 -0.220 -0.448 6.221 1.00 6.04 O ATOM 703 CB ILE A 44 2.321 -1.746 7.363 1.00 6.80 C ATOM 704 CG1 ILE A 44 3.755 -2.252 7.133 1.00 10.31 C ATOM 705 CG2 ILE A 44 1.648 -2.224 8.660 1.00 7.39 C ATOM 706 CD1 ILE A 44 4.808 -1.842 8.161 1.00 13.90 C ATOM 0 H ILE A 44 1.758 -0.541 4.903 1.00 4.58 H new ATOM 0 HA ILE A 44 1.444 -3.161 6.149 1.00 5.55 H new ATOM 0 HB ILE A 44 2.452 -0.668 7.459 1.00 6.80 H new ATOM 0 HG12 ILE A 44 3.728 -3.341 7.092 1.00 10.31 H new ATOM 0 HG13 ILE A 44 4.084 -1.904 6.154 1.00 10.31 H new ATOM 0 HG21 ILE A 44 2.290 -1.993 9.510 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.690 -1.718 8.781 1.00 7.39 H new ATOM 0 HG23 ILE A 44 1.486 -3.301 8.610 1.00 7.39 H new ATOM 0 HD11 ILE A 44 5.773 -2.264 7.881 1.00 13.90 H new ATOM 0 HD12 ILE A 44 4.883 -0.755 8.192 1.00 13.90 H new ATOM 0 HD13 ILE A 44 4.521 -2.214 9.144 1.00 13.90 H new ATOM 718 N PHE A 45 -0.973 -2.487 6.762 1.00 6.75 N ATOM 719 CA PHE A 45 -2.267 -1.989 7.110 1.00 4.70 C ATOM 720 C PHE A 45 -2.471 -1.688 8.555 1.00 6.34 C ATOM 721 O PHE A 45 -2.809 -0.583 8.976 1.00 5.45 O ATOM 722 CB PHE A 45 -3.333 -2.904 6.484 1.00 5.51 C ATOM 723 CG PHE A 45 -4.775 -2.699 6.796 1.00 5.98 C ATOM 724 CD1 PHE A 45 -5.334 -1.444 6.847 1.00 5.87 C ATOM 725 CD2 PHE A 45 -5.466 -3.705 7.430 1.00 6.86 C ATOM 726 CE1 PHE A 45 -6.586 -1.286 7.395 1.00 6.64 C ATOM 727 CE2 PHE A 45 -6.704 -3.473 7.980 1.00 6.68 C ATOM 728 CZ PHE A 45 -7.351 -2.260 7.991 1.00 6.84 C ATOM 0 H PHE A 45 -0.879 -3.502 6.793 1.00 6.75 H new ATOM 0 HA PHE A 45 -2.368 -0.992 6.681 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -3.224 -2.834 5.402 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -3.084 -3.928 6.764 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -4.796 -0.591 6.461 1.00 5.87 H new ATOM 0 HD2 PHE A 45 -5.030 -4.691 7.497 1.00 6.86 H new ATOM 0 HE1 PHE A 45 -7.012 -0.294 7.352 1.00 6.64 H new ATOM 0 HE2 PHE A 45 -7.209 -4.310 8.440 1.00 6.68 H new ATOM 0 HZ PHE A 45 -8.331 -2.094 8.413 1.00 6.84 H new ATOM 738 N ALA A 46 -2.288 -2.725 9.392 1.00 6.53 N ATOM 739 CA ALA A 46 -2.456 -2.678 10.812 1.00 7.15 C ATOM 740 C ALA A 46 -1.183 -3.140 11.434 1.00 9.00 C ATOM 741 O ALA A 46 -0.482 -2.322 12.027 1.00 11.15 O ATOM 742 CB ALA A 46 -3.702 -3.448 11.282 1.00 8.99 C ATOM 0 H ALA A 46 -2.007 -3.647 9.059 1.00 6.53 H new ATOM 0 HA ALA A 46 -2.652 -1.657 11.139 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -3.783 -3.381 12.367 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -4.591 -3.015 10.824 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -3.615 -4.494 10.989 1.00 8.99 H new ATOM 748 N GLY A 47 -0.864 -4.446 11.409 1.00 9.35 N ATOM 749 CA GLY A 47 0.296 -4.850 12.142 1.00 11.68 C ATOM 750 C GLY A 47 1.305 -5.480 11.245 1.00 11.14 C ATOM 751 O GLY A 47 2.408 -4.966 11.063 1.00 13.93 O ATOM 0 H GLY A 47 -1.371 -5.181 10.916 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.736 -3.985 12.638 1.00 11.68 H new ATOM 0 HA3 GLY A 47 0.009 -5.554 12.923 1.00 11.68 H new ATOM 755 N LYS A 48 1.073 -6.631 10.588 1.00 10.47 N ATOM 756 CA LYS A 48 1.916 -7.214 9.592 1.00 8.82 C ATOM 757 C LYS A 48 1.991 -6.416 8.336 1.00 7.68 C ATOM 758 O LYS A 48 1.215 -5.558 7.918 1.00 6.47 O ATOM 759 CB LYS A 48 1.613 -8.717 9.461 1.00 9.74 C ATOM 760 CG LYS A 48 0.155 -8.916 9.043 1.00 14.14 C ATOM 761 CD LYS A 48 -0.434 -10.295 9.350 1.00 16.32 C ATOM 762 CE LYS A 48 0.245 -11.385 8.518 1.00 20.04 C ATOM 763 NZ LYS A 48 -0.481 -12.672 8.606 1.00 23.92 N ATOM 0 H LYS A 48 0.239 -7.191 10.766 1.00 10.47 H new ATOM 0 HA LYS A 48 2.955 -7.167 9.918 1.00 8.82 H new ATOM 0 HB2 LYS A 48 2.277 -9.169 8.724 1.00 9.74 H new ATOM 0 HB3 LYS A 48 1.801 -9.219 10.410 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -0.454 -8.161 9.540 1.00 14.14 H new ATOM 0 HG3 LYS A 48 0.074 -8.736 7.971 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -0.315 -10.516 10.411 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -1.504 -10.290 9.144 1.00 16.32 H new ATOM 0 HE2 LYS A 48 0.299 -11.068 7.477 1.00 20.04 H new ATOM 0 HE3 LYS A 48 1.270 -11.521 8.863 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 0.008 -13.387 8.030 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -0.510 -12.987 9.597 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -1.451 -12.548 8.253 1.00 23.92 H new ATOM 777 N GLN A 49 2.982 -6.856 7.539 1.00 8.89 N ATOM 778 CA GLN A 49 3.118 -6.318 6.221 1.00 7.18 C ATOM 779 C GLN A 49 2.282 -7.012 5.202 1.00 8.23 C ATOM 780 O GLN A 49 2.025 -8.215 5.203 1.00 9.70 O ATOM 781 CB GLN A 49 4.579 -6.276 5.742 1.00 11.67 C ATOM 782 CG GLN A 49 5.217 -7.635 5.447 1.00 15.82 C ATOM 783 CD GLN A 49 5.287 -8.605 6.618 1.00 20.21 C ATOM 784 OE1 GLN A 49 5.611 -8.213 7.737 1.00 23.23 O ATOM 785 NE2 GLN A 49 4.988 -9.911 6.382 1.00 20.67 N ATOM 0 H GLN A 49 3.670 -7.563 7.796 1.00 8.89 H new ATOM 0 HA GLN A 49 2.750 -5.296 6.314 1.00 7.18 H new ATOM 0 HB2 GLN A 49 4.629 -5.667 4.839 1.00 11.67 H new ATOM 0 HB3 GLN A 49 5.177 -5.771 6.501 1.00 11.67 H new ATOM 0 HG2 GLN A 49 4.658 -8.109 4.640 1.00 15.82 H new ATOM 0 HG3 GLN A 49 6.229 -7.467 5.078 1.00 15.82 H new ATOM 0 HE21 GLN A 49 4.722 -10.212 5.444 1.00 20.67 H new ATOM 0 HE22 GLN A 49 5.030 -10.589 7.143 1.00 20.67 H new ATOM 794 N LEU A 50 1.800 -6.220 4.227 1.00 6.51 N ATOM 795 CA LEU A 50 0.950 -6.767 3.216 1.00 7.41 C ATOM 796 C LEU A 50 1.817 -7.434 2.204 1.00 8.27 C ATOM 797 O LEU A 50 2.864 -6.929 1.803 1.00 8.34 O ATOM 798 CB LEU A 50 0.082 -5.691 2.543 1.00 7.13 C ATOM 799 CG LEU A 50 -0.610 -4.720 3.515 1.00 7.53 C ATOM 800 CD1 LEU A 50 -1.386 -3.610 2.788 1.00 9.11 C ATOM 801 CD2 LEU A 50 -1.577 -5.490 4.430 1.00 8.14 C ATOM 0 H LEU A 50 1.993 -5.222 4.139 1.00 6.51 H new ATOM 0 HA LEU A 50 0.264 -7.479 3.675 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.706 -5.115 1.860 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -0.680 -6.184 1.940 1.00 7.13 H new ATOM 0 HG LEU A 50 0.178 -4.248 4.102 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -1.855 -2.953 3.521 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -0.700 -3.032 2.169 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -2.155 -4.057 2.157 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -2.062 -4.794 5.115 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -2.333 -5.988 3.823 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -1.022 -6.234 5.002 1.00 8.14 H new ATOM 813 N GLU A 51 1.391 -8.624 1.742 1.00 9.43 N ATOM 814 CA GLU A 51 2.080 -9.572 0.923 1.00 11.90 C ATOM 815 C GLU A 51 1.556 -9.443 -0.466 1.00 11.49 C ATOM 816 O GLU A 51 0.394 -9.144 -0.736 1.00 9.88 O ATOM 817 CB GLU A 51 1.901 -10.988 1.496 1.00 16.56 C ATOM 818 CG GLU A 51 2.993 -11.929 0.982 1.00 26.06 C ATOM 819 CD GLU A 51 2.860 -13.398 1.357 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.809 -14.054 1.132 1.00 32.13 O ATOM 821 OE2 GLU A 51 3.833 -13.832 2.031 1.00 33.44 O ATOM 0 H GLU A 51 0.454 -8.956 1.972 1.00 9.43 H new ATOM 0 HA GLU A 51 3.153 -9.379 0.908 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.931 -10.950 2.585 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.921 -11.376 1.218 1.00 16.56 H new ATOM 0 HG2 GLU A 51 3.021 -11.856 -0.105 1.00 26.06 H new ATOM 0 HG3 GLU A 51 3.954 -11.569 1.350 1.00 26.06 H new ATOM 828 N ASP A 52 2.479 -9.661 -1.420 1.00 12.71 N ATOM 829 CA ASP A 52 2.266 -9.495 -2.825 1.00 16.56 C ATOM 830 C ASP A 52 0.970 -9.911 -3.431 1.00 15.83 C ATOM 831 O ASP A 52 0.173 -9.069 -3.842 1.00 17.21 O ATOM 832 CB ASP A 52 3.427 -10.180 -3.566 1.00 21.05 C ATOM 833 CG ASP A 52 4.767 -9.866 -2.916 1.00 25.12 C ATOM 834 OD1 ASP A 52 5.345 -8.772 -3.156 1.00 25.82 O ATOM 835 OD2 ASP A 52 5.342 -10.677 -2.142 1.00 28.37 O ATOM 0 H ASP A 52 3.426 -9.970 -1.199 1.00 12.71 H new ATOM 0 HA ASP A 52 2.222 -8.413 -2.946 1.00 16.56 H new ATOM 0 HB2 ASP A 52 3.269 -11.258 -3.574 1.00 21.05 H new ATOM 0 HB3 ASP A 52 3.440 -9.852 -4.606 1.00 21.05 H new ATOM 840 N GLY A 53 0.782 -11.236 -3.560 1.00 15.00 N ATOM 841 CA GLY A 53 -0.178 -11.937 -4.355 1.00 11.77 C ATOM 842 C GLY A 53 -1.467 -12.122 -3.631 1.00 11.10 C ATOM 843 O GLY A 53 -2.262 -12.991 -3.985 1.00 11.25 O ATOM 0 H GLY A 53 1.373 -11.889 -3.046 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -0.356 -11.387 -5.279 1.00 11.77 H new ATOM 0 HA3 GLY A 53 0.224 -12.910 -4.636 1.00 11.77 H new ATOM 847 N ARG A 54 -1.742 -11.367 -2.552 1.00 8.53 N ATOM 848 CA ARG A 54 -3.006 -11.383 -1.883 1.00 9.05 C ATOM 849 C ARG A 54 -3.767 -10.231 -2.444 1.00 8.96 C ATOM 850 O ARG A 54 -3.242 -9.283 -3.026 1.00 11.60 O ATOM 851 CB ARG A 54 -2.832 -11.226 -0.363 1.00 7.97 C ATOM 852 CG ARG A 54 -1.868 -12.225 0.280 1.00 9.62 C ATOM 853 CD ARG A 54 -2.016 -13.705 -0.077 1.00 12.20 C ATOM 854 NE ARG A 54 -0.908 -14.458 0.575 1.00 18.23 N ATOM 855 CZ ARG A 54 -0.859 -15.819 0.474 1.00 22.08 C ATOM 856 NH1 ARG A 54 -1.931 -16.528 0.013 1.00 23.38 N ATOM 857 NH2 ARG A 54 0.285 -16.446 0.875 1.00 25.50 N ATOM 0 H ARG A 54 -1.066 -10.728 -2.133 1.00 8.53 H new ATOM 0 HA ARG A 54 -3.525 -12.329 -2.037 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -2.479 -10.216 -0.155 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -3.808 -11.327 0.112 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -0.853 -11.921 0.024 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -1.965 -12.132 1.362 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -2.981 -14.082 0.261 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -1.982 -13.840 -1.158 1.00 12.20 H new ATOM 0 HE ARG A 54 -0.187 -13.958 1.096 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -2.784 -16.041 -0.262 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -1.879 -17.544 -0.057 1.00 23.38 H new ATOM 0 HH21 ARG A 54 1.067 -15.899 1.235 1.00 25.50 H new ATOM 0 HH22 ARG A 54 0.358 -17.462 0.814 1.00 25.50 H new ATOM 871 N THR A 55 -5.094 -10.239 -2.225 1.00 9.05 N ATOM 872 CA THR A 55 -5.936 -9.194 -2.720 1.00 9.03 C ATOM 873 C THR A 55 -6.191 -8.330 -1.534 1.00 8.15 C ATOM 874 O THR A 55 -5.957 -8.703 -0.385 1.00 5.91 O ATOM 875 CB THR A 55 -7.183 -9.688 -3.390 1.00 11.15 C ATOM 876 OG1 THR A 55 -8.144 -10.346 -2.577 1.00 11.95 O ATOM 877 CG2 THR A 55 -6.896 -10.617 -4.582 1.00 11.71 C ATOM 0 H THR A 55 -5.584 -10.968 -1.706 1.00 9.05 H new ATOM 0 HA THR A 55 -5.456 -8.638 -3.526 1.00 9.03 H new ATOM 0 HB THR A 55 -7.622 -8.741 -3.704 1.00 11.15 H new ATOM 0 HG1 THR A 55 -7.846 -11.262 -2.394 1.00 11.95 H new ATOM 0 HG21 THR A 55 -7.837 -10.942 -5.025 1.00 11.71 H new ATOM 0 HG22 THR A 55 -6.309 -10.081 -5.328 1.00 11.71 H new ATOM 0 HG23 THR A 55 -6.338 -11.488 -4.238 1.00 11.71 H new ATOM 885 N LEU A 56 -6.675 -7.110 -1.830 1.00 6.91 N ATOM 886 CA LEU A 56 -7.314 -6.295 -0.844 1.00 8.29 C ATOM 887 C LEU A 56 -8.532 -6.903 -0.237 1.00 8.05 C ATOM 888 O LEU A 56 -8.836 -6.633 0.923 1.00 10.17 O ATOM 889 CB LEU A 56 -7.600 -4.879 -1.374 1.00 6.60 C ATOM 890 CG LEU A 56 -6.392 -4.081 -1.891 1.00 7.73 C ATOM 891 CD1 LEU A 56 -6.761 -2.790 -2.642 1.00 8.64 C ATOM 892 CD2 LEU A 56 -5.385 -3.742 -0.779 1.00 9.85 C ATOM 0 H LEU A 56 -6.623 -6.687 -2.757 1.00 6.91 H new ATOM 0 HA LEU A 56 -6.592 -6.220 -0.031 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -8.327 -4.958 -2.182 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -8.071 -4.305 -0.576 1.00 6.60 H new ATOM 0 HG LEU A 56 -5.927 -4.759 -2.607 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -5.851 -2.289 -2.972 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -7.375 -3.036 -3.508 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -7.319 -2.130 -1.978 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -4.553 -3.178 -1.201 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -5.877 -3.143 -0.013 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -5.010 -4.664 -0.334 1.00 9.85 H new ATOM 904 N SER A 57 -9.216 -7.801 -0.969 1.00 8.92 N ATOM 905 CA SER A 57 -10.250 -8.632 -0.434 1.00 9.00 C ATOM 906 C SER A 57 -9.721 -9.604 0.565 1.00 9.44 C ATOM 907 O SER A 57 -10.317 -9.815 1.619 1.00 10.91 O ATOM 908 CB SER A 57 -10.990 -9.392 -1.547 1.00 10.32 C ATOM 909 OG SER A 57 -12.320 -9.688 -1.146 1.00 13.59 O ATOM 0 H SER A 57 -9.045 -7.953 -1.963 1.00 8.92 H new ATOM 0 HA SER A 57 -10.952 -7.967 0.069 1.00 9.00 H new ATOM 0 HB2 SER A 57 -11.003 -8.793 -2.458 1.00 10.32 H new ATOM 0 HB3 SER A 57 -10.460 -10.315 -1.780 1.00 10.32 H new ATOM 0 HG SER A 57 -12.779 -10.170 -1.865 1.00 13.59 H new ATOM 915 N ASP A 58 -8.511 -10.180 0.445 1.00 9.11 N ATOM 916 CA ASP A 58 -7.960 -11.034 1.451 1.00 7.91 C ATOM 917 C ASP A 58 -7.714 -10.512 2.825 1.00 9.12 C ATOM 918 O ASP A 58 -7.827 -11.142 3.875 1.00 8.61 O ATOM 919 CB ASP A 58 -6.647 -11.669 0.962 1.00 8.41 C ATOM 920 CG ASP A 58 -6.805 -12.696 -0.150 1.00 11.50 C ATOM 921 OD1 ASP A 58 -6.895 -12.351 -1.358 1.00 11.70 O ATOM 922 OD2 ASP A 58 -6.895 -13.899 0.214 1.00 10.05 O ATOM 0 H ASP A 58 -7.905 -10.050 -0.365 1.00 9.11 H new ATOM 0 HA ASP A 58 -8.787 -11.732 1.581 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -5.985 -10.876 0.613 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -6.154 -12.146 1.809 1.00 8.41 H new ATOM 927 N TYR A 59 -7.342 -9.223 2.912 1.00 7.97 N ATOM 928 CA TYR A 59 -7.032 -8.573 4.147 1.00 8.45 C ATOM 929 C TYR A 59 -8.305 -7.952 4.609 1.00 10.98 C ATOM 930 O TYR A 59 -8.453 -7.743 5.812 1.00 12.95 O ATOM 931 CB TYR A 59 -6.048 -7.404 3.962 1.00 7.94 C ATOM 932 CG TYR A 59 -4.742 -8.050 3.650 1.00 6.91 C ATOM 933 CD1 TYR A 59 -4.210 -8.847 4.636 1.00 6.98 C ATOM 934 CD2 TYR A 59 -4.026 -7.821 2.498 1.00 4.59 C ATOM 935 CE1 TYR A 59 -3.022 -9.504 4.423 1.00 6.52 C ATOM 936 CE2 TYR A 59 -2.746 -8.312 2.388 1.00 5.39 C ATOM 937 CZ TYR A 59 -2.276 -9.224 3.303 1.00 6.76 C ATOM 938 OH TYR A 59 -1.000 -9.798 3.122 1.00 7.63 O ATOM 0 H TYR A 59 -7.254 -8.614 2.098 1.00 7.97 H new ATOM 0 HA TYR A 59 -6.595 -9.303 4.829 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -6.365 -6.744 3.155 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -5.983 -6.796 4.864 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -4.726 -8.957 5.578 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -4.465 -7.260 1.686 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -2.675 -10.239 5.134 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -2.109 -7.980 1.581 1.00 5.39 H new ATOM 0 HH TYR A 59 -0.970 -10.674 3.561 1.00 7.63 H new ATOM 948 N ASN A 60 -9.276 -7.689 3.716 1.00 12.38 N ATOM 949 CA ASN A 60 -10.541 -7.060 3.936 1.00 13.94 C ATOM 950 C ASN A 60 -10.321 -5.608 4.188 1.00 14.16 C ATOM 951 O ASN A 60 -10.430 -5.173 5.334 1.00 14.26 O ATOM 952 CB ASN A 60 -11.371 -7.705 5.059 1.00 19.23 C ATOM 953 CG ASN A 60 -11.620 -9.193 4.858 1.00 22.65 C ATOM 954 OD1 ASN A 60 -11.122 -10.041 5.597 1.00 25.45 O ATOM 955 ND2 ASN A 60 -12.571 -9.606 3.979 1.00 24.09 N ATOM 0 H ASN A 60 -9.159 -7.946 2.736 1.00 12.38 H new ATOM 0 HA ASN A 60 -11.137 -7.199 3.034 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -10.858 -7.557 6.009 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -12.330 -7.192 5.131 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -12.847 -10.588 3.950 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -13.009 -8.934 3.349 1.00 24.09 H new ATOM 962 N ILE A 61 -10.029 -4.876 3.098 1.00 11.08 N ATOM 963 CA ILE A 61 -9.691 -3.487 3.152 1.00 11.78 C ATOM 964 C ILE A 61 -10.770 -2.757 2.429 1.00 13.74 C ATOM 965 O ILE A 61 -11.058 -3.033 1.266 1.00 14.60 O ATOM 966 CB ILE A 61 -8.281 -3.277 2.685 1.00 11.80 C ATOM 967 CG1 ILE A 61 -7.204 -3.806 3.648 1.00 11.56 C ATOM 968 CG2 ILE A 61 -8.036 -1.869 2.116 1.00 13.29 C ATOM 969 CD1 ILE A 61 -5.873 -3.975 2.916 1.00 11.42 C ATOM 0 H ILE A 61 -10.028 -5.260 2.153 1.00 11.08 H new ATOM 0 HA ILE A 61 -9.666 -3.075 4.161 1.00 11.78 H new ATOM 0 HB ILE A 61 -8.158 -3.933 1.823 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -7.082 -3.116 4.483 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -7.520 -4.761 4.068 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -6.998 -1.781 1.796 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -8.694 -1.702 1.263 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -8.243 -1.125 2.885 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -5.121 -4.350 3.610 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -5.996 -4.683 2.097 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -5.552 -3.012 2.518 1.00 11.42 H new ATOM 981 N GLN A 62 -11.388 -1.743 3.061 1.00 13.97 N ATOM 982 CA GLN A 62 -12.428 -1.007 2.412 1.00 15.52 C ATOM 983 C GLN A 62 -12.112 0.447 2.469 1.00 13.94 C ATOM 984 O GLN A 62 -11.034 0.845 2.909 1.00 12.15 O ATOM 985 CB GLN A 62 -13.696 -1.237 3.252 1.00 19.53 C ATOM 986 CG GLN A 62 -14.424 -2.566 3.042 1.00 26.38 C ATOM 987 CD GLN A 62 -15.550 -2.714 4.056 1.00 30.61 C ATOM 988 OE1 GLN A 62 -16.639 -2.224 3.759 1.00 33.23 O ATOM 989 NE2 GLN A 62 -15.308 -3.505 5.135 1.00 32.71 N ATOM 0 H GLN A 62 -11.171 -1.436 4.009 1.00 13.97 H new ATOM 0 HA GLN A 62 -12.543 -1.319 1.374 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -13.426 -1.159 4.305 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -14.396 -0.428 3.042 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -14.827 -2.612 2.030 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -13.722 -3.394 3.144 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -14.369 -3.867 5.302 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -16.065 -3.736 5.778 1.00 32.71 H new ATOM 998 N LYS A 63 -13.059 1.215 1.900 1.00 11.73 N ATOM 999 CA LYS A 63 -12.801 2.598 1.644 1.00 11.97 C ATOM 1000 C LYS A 63 -12.632 3.459 2.848 1.00 10.41 C ATOM 1001 O LYS A 63 -13.076 3.202 3.966 1.00 9.59 O ATOM 1002 CB LYS A 63 -13.842 3.170 0.667 1.00 13.73 C ATOM 1003 CG LYS A 63 -15.242 3.293 1.270 1.00 16.98 C ATOM 1004 CD LYS A 63 -16.110 3.991 0.221 1.00 20.19 C ATOM 1005 CE LYS A 63 -17.572 4.153 0.643 1.00 23.42 C ATOM 1006 NZ LYS A 63 -17.823 4.947 1.866 1.00 25.97 N ATOM 0 H LYS A 63 -13.984 0.888 1.622 1.00 11.73 H new ATOM 0 HA LYS A 63 -11.816 2.621 1.178 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -13.512 4.153 0.332 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -13.890 2.532 -0.215 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -15.646 2.311 1.516 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -15.216 3.868 2.196 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -15.690 4.975 0.011 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -16.070 3.422 -0.708 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -18.116 4.615 -0.181 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -17.997 3.160 0.788 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -18.846 4.987 2.050 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -17.343 4.502 2.674 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -17.457 5.912 1.735 1.00 25.97 H new ATOM 1020 N GLU A 64 -11.921 4.586 2.663 1.00 10.04 N ATOM 1021 CA GLU A 64 -11.474 5.477 3.688 1.00 10.94 C ATOM 1022 C GLU A 64 -10.601 4.936 4.767 1.00 9.74 C ATOM 1023 O GLU A 64 -10.815 5.235 5.940 1.00 9.42 O ATOM 1024 CB GLU A 64 -12.647 6.346 4.173 1.00 18.31 C ATOM 1025 CG GLU A 64 -13.305 7.264 3.141 1.00 24.16 C ATOM 1026 CD GLU A 64 -14.468 8.091 3.670 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -15.669 7.715 3.725 1.00 31.72 O ATOM 1028 OE2 GLU A 64 -14.189 9.245 4.092 1.00 32.61 O ATOM 0 H GLU A 64 -11.640 4.895 1.732 1.00 10.04 H new ATOM 0 HA GLU A 64 -10.735 6.113 3.201 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -13.414 5.685 4.576 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -12.292 6.963 4.998 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -12.549 7.940 2.743 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -13.659 6.656 2.309 1.00 24.16 H new ATOM 1035 N SER A 65 -9.612 4.084 4.439 1.00 6.85 N ATOM 1036 CA SER A 65 -8.789 3.453 5.422 1.00 6.90 C ATOM 1037 C SER A 65 -7.404 3.944 5.177 1.00 4.72 C ATOM 1038 O SER A 65 -6.905 3.910 4.053 1.00 3.91 O ATOM 1039 CB SER A 65 -8.669 1.927 5.273 1.00 7.28 C ATOM 1040 OG SER A 65 -9.854 1.321 5.767 1.00 10.56 O ATOM 0 H SER A 65 -9.381 3.830 3.478 1.00 6.85 H new ATOM 0 HA SER A 65 -9.230 3.679 6.393 1.00 6.90 H new ATOM 0 HB2 SER A 65 -8.518 1.661 4.227 1.00 7.28 H new ATOM 0 HB3 SER A 65 -7.802 1.562 5.823 1.00 7.28 H new ATOM 0 HG SER A 65 -10.429 1.067 5.015 1.00 10.56 H new ATOM 1046 N THR A 66 -6.640 4.383 6.194 1.00 4.48 N ATOM 1047 CA THR A 66 -5.260 4.748 6.106 1.00 3.80 C ATOM 1048 C THR A 66 -4.317 3.600 6.215 1.00 4.60 C ATOM 1049 O THR A 66 -4.599 2.727 7.036 1.00 5.33 O ATOM 1050 CB THR A 66 -4.925 5.737 7.183 1.00 2.85 C ATOM 1051 OG1 THR A 66 -5.677 6.908 6.901 1.00 2.15 O ATOM 1052 CG2 THR A 66 -3.479 6.249 7.069 1.00 3.40 C ATOM 0 H THR A 66 -7.011 4.489 7.138 1.00 4.48 H new ATOM 0 HA THR A 66 -5.133 5.176 5.111 1.00 3.80 H new ATOM 0 HB THR A 66 -5.106 5.254 8.143 1.00 2.85 H new ATOM 0 HG1 THR A 66 -5.492 7.588 7.582 1.00 2.15 H new ATOM 0 HG21 THR A 66 -3.281 6.962 7.869 1.00 3.40 H new ATOM 0 HG22 THR A 66 -2.788 5.410 7.152 1.00 3.40 H new ATOM 0 HG23 THR A 66 -3.341 6.738 6.105 1.00 3.40 H new ATOM 1060 N LEU A 67 -3.221 3.556 5.437 1.00 4.17 N ATOM 1061 CA LEU A 67 -2.151 2.607 5.471 1.00 3.85 C ATOM 1062 C LEU A 67 -0.847 3.311 5.629 1.00 3.80 C ATOM 1063 O LEU A 67 -0.781 4.534 5.513 1.00 5.54 O ATOM 1064 CB LEU A 67 -2.082 1.813 4.156 1.00 7.18 C ATOM 1065 CG LEU A 67 -3.044 0.642 3.892 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -4.540 0.981 3.996 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -2.709 -0.049 2.560 1.00 8.12 C ATOM 0 H LEU A 67 -3.071 4.257 4.711 1.00 4.17 H new ATOM 0 HA LEU A 67 -2.337 1.935 6.309 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -2.216 2.527 3.343 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -1.069 1.420 4.072 1.00 7.18 H new ATOM 0 HG LEU A 67 -2.874 -0.055 4.713 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -5.131 0.088 3.792 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -4.762 1.342 5.000 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -4.789 1.754 3.269 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -3.402 -0.874 2.394 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -2.798 0.669 1.745 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -1.690 -0.433 2.596 1.00 8.12 H new ATOM 1079 N HIS A 68 0.211 2.557 5.975 1.00 2.94 N ATOM 1080 CA HIS A 68 1.549 3.049 6.096 1.00 4.17 C ATOM 1081 C HIS A 68 2.517 2.588 5.062 1.00 5.32 C ATOM 1082 O HIS A 68 2.830 1.398 5.076 1.00 7.70 O ATOM 1083 CB HIS A 68 2.030 2.494 7.447 1.00 5.57 C ATOM 1084 CG HIS A 68 1.456 3.119 8.684 1.00 9.95 C ATOM 1085 ND1 HIS A 68 2.100 2.979 9.896 1.00 13.74 N ATOM 1086 CD2 HIS A 68 0.444 3.981 8.968 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.428 3.684 10.845 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.387 4.296 10.311 1.00 16.30 N ATOM 0 H HIS A 68 0.131 1.561 6.179 1.00 2.94 H new ATOM 0 HA HIS A 68 1.520 4.133 5.989 1.00 4.17 H new ATOM 0 HB2 HIS A 68 1.809 1.427 7.473 1.00 5.57 H new ATOM 0 HB3 HIS A 68 3.114 2.596 7.488 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -0.237 4.374 8.228 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.706 3.736 11.887 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -0.306 4.874 10.786 1.00 16.30 H new ATOM 1096 N LEU A 69 2.875 3.446 4.090 1.00 5.29 N ATOM 1097 CA LEU A 69 3.995 3.235 3.226 1.00 3.97 C ATOM 1098 C LEU A 69 5.267 3.457 3.968 1.00 5.07 C ATOM 1099 O LEU A 69 5.453 4.532 4.538 1.00 4.34 O ATOM 1100 CB LEU A 69 4.037 4.120 1.969 1.00 6.08 C ATOM 1101 CG LEU A 69 4.901 3.645 0.788 1.00 7.37 C ATOM 1102 CD1 LEU A 69 4.353 2.295 0.294 1.00 9.96 C ATOM 1103 CD2 LEU A 69 5.011 4.649 -0.372 1.00 6.87 C ATOM 0 H LEU A 69 2.371 4.312 3.899 1.00 5.29 H new ATOM 0 HA LEU A 69 3.879 2.205 2.889 1.00 3.97 H new ATOM 0 HB2 LEU A 69 3.015 4.241 1.610 1.00 6.08 H new ATOM 0 HB3 LEU A 69 4.389 5.108 2.266 1.00 6.08 H new ATOM 0 HG LEU A 69 5.921 3.544 1.159 1.00 7.37 H new ATOM 0 HD11 LEU A 69 4.954 1.943 -0.544 1.00 9.96 H new ATOM 0 HD12 LEU A 69 4.397 1.566 1.103 1.00 9.96 H new ATOM 0 HD13 LEU A 69 3.319 2.418 -0.028 1.00 9.96 H new ATOM 0 HD21 LEU A 69 5.638 4.229 -1.158 1.00 6.87 H new ATOM 0 HD22 LEU A 69 4.018 4.854 -0.771 1.00 6.87 H new ATOM 0 HD23 LEU A 69 5.455 5.576 -0.010 1.00 6.87 H new ATOM 1115 N VAL A 70 6.090 2.397 4.054 1.00 4.29 N ATOM 1116 CA VAL A 70 7.369 2.535 4.677 1.00 6.26 C ATOM 1117 C VAL A 70 8.348 1.957 3.714 1.00 9.22 C ATOM 1118 O VAL A 70 7.979 1.158 2.854 1.00 9.36 O ATOM 1119 CB VAL A 70 7.512 1.833 5.994 1.00 8.69 C ATOM 1120 CG1 VAL A 70 6.768 2.789 6.941 1.00 9.76 C ATOM 1121 CG2 VAL A 70 6.955 0.400 5.947 1.00 8.54 C ATOM 0 H VAL A 70 5.877 1.464 3.701 1.00 4.29 H new ATOM 0 HA VAL A 70 7.527 3.590 4.903 1.00 6.26 H new ATOM 0 HB VAL A 70 8.540 1.660 6.314 1.00 8.69 H new ATOM 0 HG11 VAL A 70 6.795 2.391 7.955 1.00 9.76 H new ATOM 0 HG12 VAL A 70 7.249 3.767 6.922 1.00 9.76 H new ATOM 0 HG13 VAL A 70 5.732 2.888 6.618 1.00 9.76 H new ATOM 0 HG21 VAL A 70 7.079 -0.071 6.922 1.00 8.54 H new ATOM 0 HG22 VAL A 70 5.896 0.430 5.691 1.00 8.54 H new ATOM 0 HG23 VAL A 70 7.494 -0.176 5.195 1.00 8.54 H new ATOM 1131 N LEU A 71 9.602 2.426 3.840 1.00 12.71 N ATOM 1132 CA LEU A 71 10.622 2.223 2.859 1.00 16.06 C ATOM 1133 C LEU A 71 11.586 1.313 3.541 1.00 18.09 C ATOM 1134 O LEU A 71 11.495 0.993 4.725 1.00 19.26 O ATOM 1135 CB LEU A 71 11.303 3.481 2.295 1.00 17.10 C ATOM 1136 CG LEU A 71 10.459 4.420 1.416 1.00 19.37 C ATOM 1137 CD1 LEU A 71 11.314 5.440 0.645 1.00 19.57 C ATOM 1138 CD2 LEU A 71 9.738 3.509 0.408 1.00 17.51 C ATOM 0 H LEU A 71 9.916 2.963 4.649 1.00 12.71 H new ATOM 0 HA LEU A 71 10.182 1.814 1.950 1.00 16.06 H new ATOM 0 HB2 LEU A 71 11.684 4.061 3.136 1.00 17.10 H new ATOM 0 HB3 LEU A 71 12.166 3.161 1.711 1.00 17.10 H new ATOM 0 HG LEU A 71 9.779 4.997 2.042 1.00 19.37 H new ATOM 0 HD11 LEU A 71 10.666 6.076 0.042 1.00 19.57 H new ATOM 0 HD12 LEU A 71 11.871 6.056 1.351 1.00 19.57 H new ATOM 0 HD13 LEU A 71 12.012 4.912 -0.005 1.00 19.57 H new ATOM 0 HD21 LEU A 71 9.117 4.116 -0.251 1.00 17.51 H new ATOM 0 HD22 LEU A 71 10.475 2.967 -0.185 1.00 17.51 H new ATOM 0 HD23 LEU A 71 9.110 2.798 0.945 1.00 17.51 H new ATOM 1150 N ARG A 72 12.527 0.796 2.732 1.00 21.47 N ATOM 1151 CA ARG A 72 13.540 -0.117 3.161 1.00 25.83 C ATOM 1152 C ARG A 72 14.737 0.540 3.759 1.00 27.74 C ATOM 1153 O ARG A 72 15.346 1.420 3.152 1.00 30.65 O ATOM 1154 CB ARG A 72 13.858 -1.000 1.943 1.00 28.49 C ATOM 1155 CG ARG A 72 14.640 -2.271 2.282 1.00 31.79 C ATOM 1156 CD ARG A 72 14.771 -3.271 1.131 1.00 34.05 C ATOM 1157 NE ARG A 72 15.387 -2.566 -0.028 1.00 35.08 N ATOM 1158 CZ ARG A 72 15.174 -2.780 -1.359 1.00 34.67 C ATOM 1159 NH1 ARG A 72 14.300 -3.700 -1.861 1.00 35.02 N ATOM 1160 NH2 ARG A 72 15.796 -1.967 -2.261 1.00 34.97 N ATOM 0 H ARG A 72 12.585 1.023 1.739 1.00 21.47 H new ATOM 0 HA ARG A 72 13.178 -0.724 3.991 1.00 25.83 H new ATOM 0 HB2 ARG A 72 12.924 -1.280 1.456 1.00 28.49 H new ATOM 0 HB3 ARG A 72 14.430 -0.415 1.223 1.00 28.49 H new ATOM 0 HG2 ARG A 72 15.639 -1.988 2.614 1.00 31.79 H new ATOM 0 HG3 ARG A 72 14.153 -2.767 3.122 1.00 31.79 H new ATOM 0 HD2 ARG A 72 15.387 -4.119 1.432 1.00 34.05 H new ATOM 0 HD3 ARG A 72 13.793 -3.668 0.859 1.00 34.05 H new ATOM 0 HE ARG A 72 16.053 -1.829 0.203 1.00 35.08 H new ATOM 0 HH11 ARG A 72 13.754 -4.283 -1.227 1.00 35.02 H new ATOM 0 HH12 ARG A 72 14.193 -3.804 -2.870 1.00 35.02 H new ATOM 0 HH21 ARG A 72 16.406 -1.217 -1.936 1.00 34.97 H new ATOM 0 HH22 ARG A 72 15.651 -2.109 -3.261 1.00 34.97 H new ATOM 1174 N LEU A 73 15.025 0.125 5.005 1.00 28.93 N ATOM 1175 CA LEU A 73 16.049 0.614 5.875 1.00 30.76 C ATOM 1176 C LEU A 73 17.158 -0.335 5.577 1.00 32.18 C ATOM 1177 O LEU A 73 18.126 0.015 4.905 1.00 32.31 O ATOM 1178 CB LEU A 73 15.608 0.526 7.346 1.00 30.53 C ATOM 1179 CG LEU A 73 14.696 1.639 7.888 1.00 30.16 C ATOM 1180 CD1 LEU A 73 13.728 1.013 8.906 1.00 29.11 C ATOM 1181 CD2 LEU A 73 15.429 2.805 8.571 1.00 29.57 C ATOM 0 H LEU A 73 14.489 -0.624 5.443 1.00 28.93 H new ATOM 0 HA LEU A 73 16.310 1.662 5.726 1.00 30.76 H new ATOM 0 HB2 LEU A 73 15.095 -0.425 7.486 1.00 30.53 H new ATOM 0 HB3 LEU A 73 16.506 0.498 7.964 1.00 30.53 H new ATOM 0 HG LEU A 73 14.190 2.067 7.022 1.00 30.16 H new ATOM 0 HD11 LEU A 73 13.070 1.785 9.305 1.00 29.11 H new ATOM 0 HD12 LEU A 73 13.130 0.245 8.415 1.00 29.11 H new ATOM 0 HD13 LEU A 73 14.297 0.565 9.721 1.00 29.11 H new ATOM 0 HD21 LEU A 73 14.701 3.538 8.919 1.00 29.57 H new ATOM 0 HD22 LEU A 73 16.000 2.429 9.420 1.00 29.57 H new ATOM 0 HD23 LEU A 73 16.106 3.276 7.859 1.00 29.57 H new ATOM 1193 N ARG A 74 17.069 -1.599 6.027 1.00 33.82 N ATOM 1194 CA ARG A 74 17.968 -2.641 5.636 1.00 35.33 C ATOM 1195 C ARG A 74 17.194 -3.745 5.003 1.00 36.22 C ATOM 1196 O ARG A 74 17.414 -4.188 3.876 1.00 36.70 O ATOM 1197 CB ARG A 74 18.748 -3.198 6.838 1.00 36.91 C ATOM 1198 CG ARG A 74 20.027 -2.412 7.133 1.00 38.62 C ATOM 1199 CD ARG A 74 21.263 -3.029 6.475 1.00 39.75 C ATOM 1200 NE ARG A 74 21.142 -2.908 4.995 1.00 41.13 N ATOM 1201 CZ ARG A 74 21.179 -4.004 4.183 1.00 41.91 C ATOM 1202 NH1 ARG A 74 21.409 -5.304 4.528 1.00 42.75 N ATOM 1203 NH2 ARG A 74 20.816 -3.750 2.892 1.00 41.93 N ATOM 0 H ARG A 74 16.350 -1.906 6.683 1.00 33.82 H new ATOM 0 HA ARG A 74 18.685 -2.221 4.931 1.00 35.33 H new ATOM 0 HB2 ARG A 74 18.107 -3.183 7.719 1.00 36.91 H new ATOM 0 HB3 ARG A 74 19.004 -4.240 6.647 1.00 36.91 H new ATOM 0 HG2 ARG A 74 19.908 -1.387 6.783 1.00 38.62 H new ATOM 0 HG3 ARG A 74 20.179 -2.365 8.211 1.00 38.62 H new ATOM 0 HD2 ARG A 74 22.164 -2.523 6.821 1.00 39.75 H new ATOM 0 HD3 ARG A 74 21.356 -4.077 6.760 1.00 39.75 H new ATOM 0 HE ARG A 74 21.029 -1.984 4.579 1.00 41.13 H new ATOM 0 HH11 ARG A 74 21.582 -5.550 5.503 1.00 42.75 H new ATOM 0 HH12 ARG A 74 21.408 -6.030 3.811 1.00 42.75 H new ATOM 0 HH21 ARG A 74 20.550 -2.806 2.613 1.00 41.93 H new ATOM 0 HH22 ARG A 74 20.811 -4.505 2.206 1.00 41.93 H new ATOM 1217 N GLY A 75 16.148 -4.194 5.719 1.00 36.31 N ATOM 1218 CA GLY A 75 15.263 -5.170 5.164 1.00 36.07 C ATOM 1219 C GLY A 75 14.768 -5.960 6.326 1.00 36.16 C ATOM 1220 O GLY A 75 15.456 -6.059 7.341 1.00 36.26 O ATOM 0 H GLY A 75 15.917 -3.889 6.664 1.00 36.31 H new ATOM 0 HA2 GLY A 75 14.439 -4.696 4.632 1.00 36.07 H new ATOM 0 HA3 GLY A 75 15.781 -5.807 4.447 1.00 36.07 H new ATOM 1224 N GLY A 76 13.548 -6.520 6.239 1.00 36.05 N ATOM 1225 CA GLY A 76 13.109 -7.373 7.300 1.00 36.19 C ATOM 1226 C GLY A 76 11.648 -7.766 7.132 1.00 36.20 C ATOM 1227 O GLY A 76 10.812 -7.499 8.036 1.00 36.13 O ATOM 1228 OXT GLY A 76 11.268 -8.498 6.180 1.00 36.27 O ATOM 0 H GLY A 76 12.890 -6.391 5.470 1.00 36.05 H new ATOM 0 HA2 GLY A 76 13.727 -8.270 7.326 1.00 36.19 H new ATOM 0 HA3 GLY A 76 13.243 -6.865 8.255 1.00 36.19 H new TER 1232 GLY A 76