USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 586 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 55 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 57 SER OG : rot -76:sc= 0.117 USER MOD Set 2.1: A 6 LYS NZ :NH3+ 167:sc= 1.09 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot 153:sc= 0.94 USER MOD Single : A 1 MET CE :methyl 163:sc= -0.0516 (180deg=-0.758) USER MOD Single : A 1 MET N :NH3+ -152:sc= 1.18 (180deg=1.03) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 THR OG1 : rot 170:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -119:sc= -0.561 (180deg=-1.79!) 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= 0.177 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.034) USER MOD Single : A 27 LYS NZ :NH3+ -147:sc= 2.01 (180deg=1.29) USER MOD Single : A 29 LYS NZ :NH3+ 145:sc= 1.25 (180deg=0.969) USER MOD Single : A 31 GLN : amide:sc= -1.37 K(o=-1.4,f=-1.9) USER MOD Single : A 33 LYS NZ :NH3+ -108:sc= 0.947 (180deg=-0.116) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 41 GLN : amide:sc= 0.406 K(o=0.41,f=-2.6) USER MOD Single : A 48 LYS NZ :NH3+ -174:sc=-0.00251 (180deg=-0.0542) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 TYR OH : rot 30:sc= 0.354 USER MOD Single : A 60 ASN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 62 GLN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 85:sc= 1.25 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.482 K(o=0.48,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.350 -6.759 -5.182 1.00 9.67 N ATOM 2 CA MET A 1 11.250 -6.546 -3.749 1.00 10.38 C ATOM 3 C MET A 1 9.949 -7.149 -3.156 1.00 9.62 C ATOM 4 O MET A 1 8.822 -6.820 -3.566 1.00 9.62 O ATOM 5 CB MET A 1 11.352 -5.073 -3.494 1.00 13.77 C ATOM 6 CG MET A 1 11.644 -4.677 -2.014 1.00 16.29 C ATOM 7 SD MET A 1 12.042 -2.890 -1.707 1.00 17.17 S ATOM 8 CE MET A 1 10.396 -2.363 -2.131 1.00 16.11 C ATOM 0 H1 MET A 1 12.352 -6.793 -5.459 1.00 9.67 H new ATOM 0 H2 MET A 1 10.891 -7.658 -5.432 1.00 9.67 H new ATOM 0 H3 MET A 1 10.879 -5.979 -5.683 1.00 9.67 H new ATOM 0 HA MET A 1 12.064 -7.066 -3.245 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.141 -4.664 -4.126 1.00 13.77 H new ATOM 0 HB3 MET A 1 10.419 -4.601 -3.803 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.776 -4.943 -1.411 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.478 -5.280 -1.656 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.230 -1.353 -1.757 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.279 -2.373 -3.215 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.670 -3.040 -1.681 1.00 16.11 H new ATOM 20 N GLN A 2 10.045 -8.048 -2.159 1.00 9.27 N ATOM 21 CA GLN A 2 8.906 -8.611 -1.484 1.00 9.07 C ATOM 22 C GLN A 2 8.325 -7.757 -0.367 1.00 8.72 C ATOM 23 O GLN A 2 9.065 -7.262 0.487 1.00 8.22 O ATOM 24 CB GLN A 2 9.310 -10.009 -0.974 1.00 14.46 C ATOM 25 CG GLN A 2 8.230 -10.895 -0.222 1.00 17.01 C ATOM 26 CD GLN A 2 8.928 -12.242 0.129 1.00 20.10 C ATOM 27 OE1 GLN A 2 9.204 -12.570 1.283 1.00 21.89 O ATOM 28 NE2 GLN A 2 9.202 -13.114 -0.893 1.00 19.49 N ATOM 0 H GLN A 2 10.938 -8.396 -1.809 1.00 9.27 H new ATOM 0 HA GLN A 2 8.092 -8.667 -2.206 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.667 -10.581 -1.830 1.00 14.46 H new ATOM 0 HB3 GLN A 2 10.158 -9.881 -0.301 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.878 -10.394 0.680 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.358 -11.063 -0.854 1.00 17.01 H new ATOM 0 HE21 GLN A 2 8.980 -12.858 -1.855 1.00 19.49 H new ATOM 0 HE22 GLN A 2 9.628 -14.019 -0.691 1.00 19.49 H new ATOM 37 N ILE A 3 7.059 -7.541 -0.323 1.00 5.87 N ATOM 38 CA ILE A 3 6.391 -6.834 0.786 1.00 5.07 C ATOM 39 C ILE A 3 5.054 -7.503 1.214 1.00 4.01 C ATOM 40 O ILE A 3 4.475 -8.375 0.544 1.00 4.61 O ATOM 41 CB ILE A 3 6.162 -5.330 0.597 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.310 -5.042 -0.631 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.499 -4.521 0.404 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.769 -3.613 -0.684 1.00 10.83 C ATOM 0 H ILE A 3 6.418 -7.844 -1.056 1.00 5.87 H new ATOM 0 HA ILE A 3 7.129 -6.929 1.582 1.00 5.07 H new ATOM 0 HB ILE A 3 5.663 -5.014 1.513 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.903 -5.229 -1.526 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.472 -5.739 -0.652 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.269 -3.463 0.275 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.133 -4.650 1.281 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.022 -4.888 -0.479 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.172 -3.483 -1.587 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.148 -3.426 0.192 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.601 -2.909 -0.695 1.00 10.83 H new ATOM 56 N PHE A 4 4.566 -7.181 2.387 1.00 4.55 N ATOM 57 CA PHE A 4 3.292 -7.636 2.955 1.00 4.68 C ATOM 58 C PHE A 4 2.341 -6.449 3.202 1.00 5.30 C ATOM 59 O PHE A 4 2.706 -5.376 3.630 1.00 5.58 O ATOM 60 CB PHE A 4 3.389 -8.472 4.279 1.00 4.83 C ATOM 61 CG PHE A 4 4.562 -9.422 4.142 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.505 -10.462 3.245 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.676 -9.219 4.957 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.587 -11.313 3.247 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.775 -10.056 4.938 1.00 10.61 C ATOM 66 CZ PHE A 4 6.702 -11.207 4.071 1.00 8.90 C ATOM 0 H PHE A 4 5.068 -6.557 3.019 1.00 4.55 H new ATOM 0 HA PHE A 4 2.905 -8.312 2.193 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.528 -7.814 5.137 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.466 -9.027 4.449 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.665 -10.603 2.581 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.679 -8.374 5.630 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.568 -12.135 2.547 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.647 -9.858 5.543 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.481 -11.955 4.062 1.00 8.90 H new ATOM 76 N VAL A 5 1.037 -6.636 2.970 1.00 4.44 N ATOM 77 CA VAL A 5 -0.023 -5.766 3.378 1.00 3.87 C ATOM 78 C VAL A 5 -0.987 -6.515 4.239 1.00 4.93 C ATOM 79 O VAL A 5 -1.402 -7.611 3.910 1.00 6.84 O ATOM 80 CB VAL A 5 -0.770 -5.047 2.245 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.758 -4.020 2.822 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.217 -4.326 1.284 1.00 9.13 C ATOM 0 H VAL A 5 0.695 -7.451 2.462 1.00 4.44 H new ATOM 0 HA VAL A 5 0.465 -4.966 3.935 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.316 -5.803 1.681 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.280 -3.519 2.007 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.483 -4.529 3.457 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.213 -3.283 3.412 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.344 -3.827 0.494 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.793 -3.588 1.841 1.00 9.13 H new ATOM 0 HG23 VAL A 5 0.894 -5.057 0.842 1.00 9.13 H new ATOM 92 N LYS A 6 -1.408 -5.958 5.424 1.00 6.04 N ATOM 93 CA LYS A 6 -2.415 -6.383 6.373 1.00 6.12 C ATOM 94 C LYS A 6 -3.741 -5.551 6.203 1.00 6.57 C ATOM 95 O LYS A 6 -3.737 -4.293 6.057 1.00 5.76 O ATOM 96 CB LYS A 6 -1.979 -6.200 7.842 1.00 7.45 C ATOM 97 CG LYS A 6 -0.801 -7.110 8.370 1.00 11.12 C ATOM 98 CD LYS A 6 -1.115 -8.632 8.448 1.00 14.54 C ATOM 99 CE LYS A 6 -0.054 -9.544 9.077 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.434 -10.950 8.972 1.00 20.55 N ATOM 0 H LYS A 6 -0.973 -5.093 5.745 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.568 -7.441 6.161 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.688 -5.159 7.979 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.849 -6.374 8.476 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.064 -6.968 7.722 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -0.515 -6.764 9.363 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -2.041 -8.756 9.010 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.307 -8.988 7.436 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.904 -9.386 8.582 1.00 18.84 H new ATOM 0 HE3 LYS A 6 0.081 -9.279 10.126 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.385 -11.549 9.200 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.206 -11.152 9.639 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.752 -11.152 8.003 1.00 20.55 H new ATOM 114 N THR A 7 -4.948 -6.247 6.211 1.00 7.41 N ATOM 115 CA THR A 7 -6.181 -5.550 5.995 1.00 7.48 C ATOM 116 C THR A 7 -6.914 -5.360 7.353 1.00 8.75 C ATOM 117 O THR A 7 -6.362 -5.798 8.409 1.00 8.58 O ATOM 118 CB THR A 7 -7.022 -6.474 5.052 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.337 -7.727 5.712 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.260 -6.750 3.735 1.00 9.17 C ATOM 0 H THR A 7 -5.039 -7.251 6.363 1.00 7.41 H new ATOM 0 HA THR A 7 -6.028 -4.563 5.559 1.00 7.48 H new ATOM 0 HB THR A 7 -7.952 -5.957 4.817 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.992 -8.222 5.178 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.862 -7.394 3.094 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.066 -5.808 3.223 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.314 -7.243 3.958 1.00 9.17 H new ATOM 128 N LEU A 8 -8.130 -4.815 7.313 1.00 9.84 N ATOM 129 CA LEU A 8 -8.974 -4.605 8.458 1.00 14.15 C ATOM 130 C LEU A 8 -9.300 -5.890 9.338 1.00 17.37 C ATOM 131 O LEU A 8 -9.143 -5.856 10.579 1.00 17.01 O ATOM 132 CB LEU A 8 -10.240 -3.936 7.950 1.00 16.63 C ATOM 133 CG LEU A 8 -11.302 -3.572 8.996 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.710 -2.785 10.136 1.00 19.31 C ATOM 135 CD2 LEU A 8 -12.354 -2.602 8.337 1.00 18.59 C ATOM 0 H LEU A 8 -8.558 -4.500 6.442 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.424 -3.980 9.162 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.954 -3.024 7.425 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.701 -4.596 7.215 1.00 16.63 H new ATOM 0 HG LEU A 8 -11.735 -4.507 9.352 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -11.491 -2.545 10.857 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -9.936 -3.377 10.624 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.274 -1.862 9.753 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -13.114 -2.336 9.072 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -11.850 -1.699 7.993 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -12.826 -3.099 7.490 1.00 18.59 H new ATOM 147 N THR A 9 -9.592 -7.010 8.638 1.00 18.33 N ATOM 148 CA THR A 9 -9.707 -8.333 9.259 1.00 19.24 C ATOM 149 C THR A 9 -8.417 -9.108 9.316 1.00 19.48 C ATOM 150 O THR A 9 -8.461 -10.288 9.729 1.00 23.14 O ATOM 151 CB THR A 9 -10.735 -9.271 8.611 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.526 -9.414 7.224 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.124 -8.602 8.783 1.00 19.70 C ATOM 0 H THR A 9 -9.753 -7.014 7.631 1.00 18.33 H new ATOM 0 HA THR A 9 -10.036 -8.056 10.261 1.00 19.24 H new ATOM 0 HB THR A 9 -10.654 -10.251 9.081 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.201 -10.020 6.852 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.891 -9.235 8.336 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.336 -8.471 9.844 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.123 -7.630 8.290 1.00 19.70 H new ATOM 161 N GLY A 10 -7.262 -8.575 8.931 1.00 19.43 N ATOM 162 CA GLY A 10 -5.982 -9.291 9.126 1.00 18.74 C ATOM 163 C GLY A 10 -5.547 -10.249 8.000 1.00 17.62 C ATOM 164 O GLY A 10 -4.560 -10.992 8.103 1.00 19.74 O ATOM 0 H GLY A 10 -7.173 -7.661 8.486 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.195 -8.550 9.265 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.049 -9.862 10.052 1.00 18.74 H new ATOM 168 N LYS A 11 -6.312 -10.296 6.883 1.00 13.56 N ATOM 169 CA LYS A 11 -5.857 -10.906 5.672 1.00 11.91 C ATOM 170 C LYS A 11 -4.484 -10.320 5.196 1.00 10.18 C ATOM 171 O LYS A 11 -4.179 -9.122 5.333 1.00 9.10 O ATOM 172 CB LYS A 11 -6.909 -10.806 4.481 1.00 13.43 C ATOM 173 CG LYS A 11 -6.824 -11.848 3.272 1.00 16.69 C ATOM 174 CD LYS A 11 -8.147 -11.643 2.471 1.00 17.92 C ATOM 175 CE LYS A 11 -8.397 -12.797 1.525 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.403 -12.728 0.499 1.00 21.93 N ATOM 0 H LYS A 11 -7.253 -9.906 6.826 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.732 -11.959 5.922 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.905 -10.890 4.916 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.829 -9.805 4.057 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.951 -11.658 2.648 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.738 -12.871 3.638 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.984 -11.549 3.163 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -8.093 -10.712 1.907 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -8.338 -13.748 2.054 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -9.397 -12.733 1.096 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.865 -12.601 -0.424 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -6.770 -11.924 0.683 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -6.850 -13.609 0.491 1.00 21.93 H new ATOM 190 N THR A 12 -3.653 -11.228 4.614 1.00 9.63 N ATOM 191 CA THR A 12 -2.281 -10.831 4.256 1.00 9.85 C ATOM 192 C THR A 12 -1.995 -10.884 2.773 1.00 11.66 C ATOM 193 O THR A 12 -2.104 -11.922 2.117 1.00 12.33 O ATOM 194 CB THR A 12 -1.198 -11.705 4.896 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.252 -11.641 6.324 1.00 10.91 O ATOM 196 CG2 THR A 12 0.179 -11.118 4.604 1.00 9.63 C ATOM 0 H THR A 12 -3.901 -12.193 4.395 1.00 9.63 H new ATOM 0 HA THR A 12 -2.240 -9.808 4.630 1.00 9.85 H new ATOM 0 HB THR A 12 -1.357 -12.710 4.505 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.894 -12.471 6.702 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.946 -11.743 5.061 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.337 -11.080 3.526 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.240 -10.110 5.015 1.00 9.63 H new ATOM 204 N ILE A 13 -1.661 -9.751 2.217 1.00 10.42 N ATOM 205 CA ILE A 13 -1.430 -9.641 0.808 1.00 11.84 C ATOM 206 C ILE A 13 0.037 -9.649 0.657 1.00 10.55 C ATOM 207 O ILE A 13 0.761 -8.894 1.276 1.00 11.92 O ATOM 208 CB ILE A 13 -2.070 -8.366 0.174 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.399 -7.985 0.814 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.169 -8.643 -1.358 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.973 -6.659 0.309 1.00 16.46 C ATOM 0 H ILE A 13 -1.542 -8.879 2.732 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.905 -10.465 0.275 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.450 -7.489 0.358 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.123 -8.778 0.625 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.267 -7.924 1.894 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.612 -7.780 -1.856 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.172 -8.822 -1.761 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.792 -9.520 -1.530 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -4.919 -6.457 0.811 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.270 -5.854 0.522 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.139 -6.721 -0.767 1.00 16.46 H new ATOM 223 N THR A 14 0.576 -10.599 -0.150 1.00 9.39 N ATOM 224 CA THR A 14 1.994 -10.708 -0.371 1.00 9.63 C ATOM 225 C THR A 14 2.225 -10.234 -1.740 1.00 11.20 C ATOM 226 O THR A 14 1.659 -10.786 -2.678 1.00 11.63 O ATOM 227 CB THR A 14 2.577 -12.139 -0.383 1.00 10.38 C ATOM 228 OG1 THR A 14 2.122 -12.863 0.708 1.00 16.30 O ATOM 229 CG2 THR A 14 4.105 -12.048 -0.384 1.00 11.66 C ATOM 0 H THR A 14 0.022 -11.294 -0.651 1.00 9.39 H new ATOM 0 HA THR A 14 2.462 -10.160 0.447 1.00 9.63 H new ATOM 0 HB THR A 14 2.246 -12.662 -1.280 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.501 -13.767 0.682 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.529 -13.052 -0.392 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.437 -11.506 -1.270 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.439 -11.521 0.510 1.00 11.66 H new ATOM 237 N LEU A 15 3.117 -9.266 -1.862 1.00 8.29 N ATOM 238 CA LEU A 15 3.269 -8.504 -3.059 1.00 9.03 C ATOM 239 C LEU A 15 4.728 -8.569 -3.459 1.00 8.59 C ATOM 240 O LEU A 15 5.620 -8.660 -2.621 1.00 7.79 O ATOM 241 CB LEU A 15 2.938 -6.987 -2.897 1.00 11.08 C ATOM 242 CG LEU A 15 1.524 -6.636 -2.483 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.400 -5.123 -2.375 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.519 -7.263 -3.434 1.00 15.27 C ATOM 0 H LEU A 15 3.757 -8.995 -1.115 1.00 8.29 H new ATOM 0 HA LEU A 15 2.577 -8.928 -3.787 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.622 -6.567 -2.159 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.147 -6.491 -3.845 1.00 11.08 H new ATOM 0 HG LEU A 15 1.298 -7.051 -1.501 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.385 -4.861 -2.077 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.104 -4.753 -1.629 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.623 -4.670 -3.341 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.491 -7.000 -3.121 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.694 -6.893 -4.444 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.632 -8.347 -3.420 1.00 15.27 H new ATOM 256 N GLU A 16 4.992 -8.620 -4.784 1.00 11.04 N ATOM 257 CA GLU A 16 6.309 -8.382 -5.307 1.00 11.50 C ATOM 258 C GLU A 16 6.309 -7.073 -6.125 1.00 10.13 C ATOM 259 O GLU A 16 5.735 -6.898 -7.188 1.00 9.83 O ATOM 260 CB GLU A 16 6.728 -9.572 -6.224 1.00 17.22 C ATOM 261 CG GLU A 16 6.912 -10.890 -5.431 1.00 23.33 C ATOM 262 CD GLU A 16 7.029 -12.093 -6.264 1.00 26.99 C ATOM 263 OE1 GLU A 16 7.403 -12.033 -7.467 1.00 28.86 O ATOM 264 OE2 GLU A 16 6.881 -13.239 -5.763 1.00 28.90 O ATOM 0 H GLU A 16 4.290 -8.827 -5.495 1.00 11.04 H new ATOM 0 HA GLU A 16 7.017 -8.294 -4.483 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.971 -9.717 -6.995 1.00 17.22 H new ATOM 0 HB3 GLU A 16 7.659 -9.324 -6.734 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.805 -10.804 -4.812 1.00 23.33 H new ATOM 0 HG3 GLU A 16 6.066 -11.013 -4.755 1.00 23.33 H new ATOM 271 N VAL A 17 6.986 -6.119 -5.496 1.00 8.99 N ATOM 272 CA VAL A 17 7.021 -4.711 -5.927 1.00 8.85 C ATOM 273 C VAL A 17 8.475 -4.343 -6.279 1.00 8.04 C ATOM 274 O VAL A 17 9.379 -5.233 -6.065 1.00 8.99 O ATOM 275 CB VAL A 17 6.399 -3.756 -4.964 1.00 9.78 C ATOM 276 CG1 VAL A 17 4.933 -4.050 -4.747 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.178 -3.699 -3.695 1.00 10.54 C ATOM 0 H VAL A 17 7.538 -6.297 -4.657 1.00 8.99 H new ATOM 0 HA VAL A 17 6.393 -4.615 -6.813 1.00 8.85 H new ATOM 0 HB VAL A 17 6.437 -2.759 -5.402 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.519 -3.332 -4.039 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.402 -3.972 -5.696 1.00 12.05 H new ATOM 0 HG13 VAL A 17 4.819 -5.058 -4.349 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.705 -2.996 -3.009 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.204 -4.689 -3.239 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.195 -3.370 -3.907 1.00 10.54 H new ATOM 287 N GLU A 18 8.679 -3.159 -6.923 1.00 7.29 N ATOM 288 CA GLU A 18 10.030 -2.623 -7.053 1.00 7.08 C ATOM 289 C GLU A 18 10.214 -1.415 -6.158 1.00 6.45 C ATOM 290 O GLU A 18 9.266 -0.818 -5.723 1.00 5.28 O ATOM 291 CB GLU A 18 10.391 -2.332 -8.501 1.00 10.28 C ATOM 292 CG GLU A 18 10.355 -3.500 -9.507 1.00 12.65 C ATOM 293 CD GLU A 18 11.399 -4.615 -9.321 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.635 -4.385 -9.169 1.00 14.33 O ATOM 295 OE2 GLU A 18 10.998 -5.796 -9.414 1.00 18.17 O ATOM 0 H GLU A 18 7.943 -2.589 -7.340 1.00 7.29 H new ATOM 0 HA GLU A 18 10.729 -3.389 -6.717 1.00 7.08 H new ATOM 0 HB2 GLU A 18 9.715 -1.558 -8.864 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.396 -1.910 -8.516 1.00 10.28 H new ATOM 0 HG2 GLU A 18 9.364 -3.953 -9.465 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.475 -3.088 -10.509 1.00 12.65 H new ATOM 302 N PRO A 19 11.418 -1.018 -5.813 1.00 7.24 N ATOM 303 CA PRO A 19 11.519 0.182 -4.975 1.00 7.07 C ATOM 304 C PRO A 19 11.064 1.476 -5.613 1.00 6.65 C ATOM 305 O PRO A 19 10.742 2.377 -4.855 1.00 6.37 O ATOM 306 CB PRO A 19 13.061 0.314 -4.686 1.00 7.61 C ATOM 307 CG PRO A 19 13.453 -1.216 -4.753 1.00 8.16 C ATOM 308 CD PRO A 19 12.697 -1.796 -5.924 1.00 7.49 C ATOM 0 HA PRO A 19 10.868 0.052 -4.111 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.580 0.915 -5.432 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.271 0.761 -3.714 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.528 -1.336 -4.886 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.187 -1.726 -3.827 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.206 -1.630 -6.873 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.542 -2.871 -5.830 1.00 7.49 H new ATOM 316 N SER A 20 11.193 1.508 -6.955 1.00 6.80 N ATOM 317 CA SER A 20 10.922 2.595 -7.805 1.00 6.28 C ATOM 318 C SER A 20 9.483 2.623 -8.214 1.00 8.45 C ATOM 319 O SER A 20 9.042 3.596 -8.796 1.00 7.26 O ATOM 320 CB SER A 20 11.831 2.529 -9.125 1.00 8.57 C ATOM 321 OG SER A 20 13.186 2.246 -8.751 1.00 11.13 O ATOM 0 H SER A 20 11.517 0.692 -7.474 1.00 6.80 H new ATOM 0 HA SER A 20 11.153 3.501 -7.245 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.459 1.758 -9.799 1.00 8.57 H new ATOM 0 HB3 SER A 20 11.780 3.475 -9.664 1.00 8.57 H new ATOM 0 HG SER A 20 13.745 2.203 -9.555 1.00 11.13 H new ATOM 327 N ASP A 21 8.663 1.638 -7.786 1.00 7.50 N ATOM 328 CA ASP A 21 7.217 1.713 -7.858 1.00 7.70 C ATOM 329 C ASP A 21 6.631 2.731 -6.867 1.00 7.08 C ATOM 330 O ASP A 21 7.216 2.969 -5.749 1.00 8.11 O ATOM 331 CB ASP A 21 6.632 0.249 -7.639 1.00 11.00 C ATOM 332 CG ASP A 21 6.840 -0.701 -8.728 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.371 -0.335 -9.826 1.00 14.36 O ATOM 334 OD2 ASP A 21 6.499 -1.884 -8.532 1.00 18.03 O ATOM 0 H ASP A 21 9.006 0.767 -7.380 1.00 7.50 H new ATOM 0 HA ASP A 21 6.923 2.079 -8.842 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.077 -0.165 -6.734 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.560 0.332 -7.458 1.00 11.00 H new ATOM 339 N THR A 22 5.548 3.390 -7.225 1.00 5.37 N ATOM 340 CA THR A 22 4.873 4.369 -6.424 1.00 6.01 C ATOM 341 C THR A 22 3.819 3.705 -5.575 1.00 8.01 C ATOM 342 O THR A 22 3.362 2.645 -5.808 1.00 8.11 O ATOM 343 CB THR A 22 4.186 5.455 -7.294 1.00 8.92 C ATOM 344 OG1 THR A 22 3.135 4.920 -8.123 1.00 10.22 O ATOM 345 CG2 THR A 22 5.117 6.309 -8.146 1.00 9.65 C ATOM 0 H THR A 22 5.099 3.244 -8.129 1.00 5.37 H new ATOM 0 HA THR A 22 5.628 4.845 -5.798 1.00 6.01 H new ATOM 0 HB THR A 22 3.762 6.122 -6.544 1.00 8.92 H new ATOM 0 HG1 THR A 22 2.733 5.643 -8.649 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.531 7.033 -8.712 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.820 6.836 -7.501 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.667 5.670 -8.836 1.00 9.65 H new ATOM 353 N ILE A 23 3.305 4.377 -4.567 1.00 8.32 N ATOM 354 CA ILE A 23 2.248 3.925 -3.766 1.00 9.92 C ATOM 355 C ILE A 23 0.910 3.778 -4.428 1.00 10.01 C ATOM 356 O ILE A 23 0.153 2.798 -4.214 1.00 8.71 O ATOM 357 CB ILE A 23 2.180 4.794 -2.492 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.444 4.493 -1.641 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.817 4.827 -1.762 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.325 3.173 -0.802 1.00 12.30 C ATOM 0 H ILE A 23 3.649 5.297 -4.291 1.00 8.32 H new ATOM 0 HA ILE A 23 2.487 2.890 -3.519 1.00 9.92 H new ATOM 0 HB ILE A 23 2.214 5.847 -2.771 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.309 4.420 -2.300 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.627 5.329 -0.966 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.890 5.468 -0.884 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.054 5.218 -2.434 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.545 3.818 -1.453 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.241 3.021 -0.231 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.480 3.251 -0.118 1.00 12.30 H new ATOM 0 HD13 ILE A 23 3.172 2.328 -1.473 1.00 12.30 H new ATOM 372 N GLU A 24 0.645 4.659 -5.440 1.00 9.54 N ATOM 373 CA GLU A 24 -0.514 4.466 -6.365 1.00 11.81 C ATOM 374 C GLU A 24 -0.383 3.177 -7.196 1.00 11.14 C ATOM 375 O GLU A 24 -1.372 2.423 -7.378 1.00 10.62 O ATOM 376 CB GLU A 24 -0.489 5.727 -7.297 1.00 19.24 C ATOM 377 CG GLU A 24 -1.439 5.672 -8.537 1.00 27.76 C ATOM 378 CD GLU A 24 -1.677 6.975 -9.258 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.734 7.781 -9.570 1.00 36.51 O ATOM 380 OE2 GLU A 24 -2.888 7.200 -9.622 1.00 34.80 O ATOM 0 H GLU A 24 1.204 5.490 -5.633 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.449 4.364 -5.815 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.750 6.602 -6.701 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.531 5.875 -7.650 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.029 4.957 -9.250 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.403 5.281 -8.212 1.00 27.76 H new ATOM 387 N ASN A 25 0.810 2.844 -7.691 1.00 9.43 N ATOM 388 CA ASN A 25 1.162 1.576 -8.409 1.00 10.96 C ATOM 389 C ASN A 25 1.079 0.324 -7.528 1.00 9.68 C ATOM 390 O ASN A 25 0.762 -0.769 -7.986 1.00 9.33 O ATOM 391 CB ASN A 25 2.580 1.675 -8.950 1.00 16.78 C ATOM 392 CG ASN A 25 2.871 0.557 -9.962 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.681 -0.395 -9.776 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.155 0.655 -11.133 1.00 24.70 N ATOM 0 H ASN A 25 1.611 3.470 -7.608 1.00 9.43 H new ATOM 0 HA ASN A 25 0.427 1.468 -9.206 1.00 10.96 H new ATOM 0 HB2 ASN A 25 2.723 2.645 -9.426 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.291 1.616 -8.126 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.275 -0.046 -11.864 1.00 24.70 H new ATOM 0 HD22 ASN A 25 1.505 1.429 -11.270 1.00 24.70 H new ATOM 401 N VAL A 26 1.193 0.479 -6.159 1.00 6.52 N ATOM 402 CA VAL A 26 1.097 -0.564 -5.111 1.00 5.53 C ATOM 403 C VAL A 26 -0.344 -0.860 -4.942 1.00 4.42 C ATOM 404 O VAL A 26 -0.742 -2.022 -4.850 1.00 3.40 O ATOM 405 CB VAL A 26 1.710 -0.087 -3.801 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.312 -1.137 -2.690 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.273 0.014 -3.858 1.00 8.12 C ATOM 0 H VAL A 26 1.365 1.399 -5.753 1.00 6.52 H new ATOM 0 HA VAL A 26 1.650 -1.457 -5.403 1.00 5.53 H new ATOM 0 HB VAL A 26 1.334 0.914 -3.589 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.733 -0.831 -1.732 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.226 -1.187 -2.609 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.702 -2.118 -2.961 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.651 0.359 -2.895 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.693 -0.966 -4.082 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.564 0.720 -4.636 1.00 8.12 H new ATOM 417 N LYS A 27 -1.250 0.155 -4.971 1.00 2.64 N ATOM 418 CA LYS A 27 -2.638 0.028 -4.866 1.00 4.14 C ATOM 419 C LYS A 27 -3.211 -0.566 -6.086 1.00 5.58 C ATOM 420 O LYS A 27 -4.221 -1.275 -6.045 1.00 4.11 O ATOM 421 CB LYS A 27 -3.344 1.355 -4.550 1.00 3.97 C ATOM 422 CG LYS A 27 -3.008 1.935 -3.116 1.00 7.45 C ATOM 423 CD LYS A 27 -3.345 3.411 -2.934 1.00 9.02 C ATOM 424 CE LYS A 27 -3.155 3.863 -1.492 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.503 5.349 -1.471 1.00 15.47 N ATOM 0 H LYS A 27 -0.959 1.127 -5.077 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.813 -0.639 -4.022 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -3.065 2.092 -5.303 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.421 1.210 -4.629 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.551 1.357 -2.368 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.945 1.791 -2.920 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.713 4.011 -3.589 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.377 3.588 -3.237 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.801 3.301 -0.818 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.129 3.697 -1.162 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -2.913 5.834 -0.765 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.328 5.760 -2.410 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.506 5.467 -1.223 1.00 15.47 H new ATOM 439 N ALA A 28 -2.612 -0.331 -7.259 1.00 6.61 N ATOM 440 CA ALA A 28 -2.943 -1.063 -8.443 1.00 7.74 C ATOM 441 C ALA A 28 -2.708 -2.558 -8.373 1.00 9.17 C ATOM 442 O ALA A 28 -3.501 -3.365 -8.879 1.00 11.45 O ATOM 443 CB ALA A 28 -2.088 -0.421 -9.570 1.00 7.68 C ATOM 0 H ALA A 28 -1.888 0.375 -7.393 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.017 -0.992 -8.613 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.287 -0.930 -10.513 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.345 0.634 -9.666 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.031 -0.515 -9.323 1.00 7.68 H new ATOM 449 N LYS A 29 -1.716 -3.036 -7.633 1.00 8.96 N ATOM 450 CA LYS A 29 -1.348 -4.411 -7.521 1.00 7.90 C ATOM 451 C LYS A 29 -2.150 -5.066 -6.393 1.00 6.92 C ATOM 452 O LYS A 29 -2.659 -6.142 -6.564 1.00 6.87 O ATOM 453 CB LYS A 29 0.152 -4.537 -7.284 1.00 10.28 C ATOM 454 CG LYS A 29 0.774 -6.008 -7.454 1.00 14.94 C ATOM 455 CD LYS A 29 2.338 -5.872 -7.415 1.00 19.69 C ATOM 456 CE LYS A 29 2.853 -5.427 -8.826 1.00 22.63 C ATOM 457 NZ LYS A 29 4.336 -5.292 -8.750 1.00 24.98 N ATOM 0 H LYS A 29 -1.123 -2.427 -7.069 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.580 -4.929 -8.452 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.666 -3.866 -7.973 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.370 -4.187 -6.275 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.427 -6.665 -6.656 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.452 -6.453 -8.396 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.633 -5.142 -6.661 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.791 -6.823 -7.133 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.575 -6.161 -9.583 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.398 -4.480 -9.117 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.758 -5.583 -9.655 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.585 -4.301 -8.555 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.701 -5.897 -7.987 1.00 24.98 H new ATOM 471 N ILE A 30 -2.522 -4.346 -5.275 1.00 4.57 N ATOM 472 CA ILE A 30 -3.607 -4.647 -4.352 1.00 5.58 C ATOM 473 C ILE A 30 -4.928 -4.833 -5.089 1.00 7.26 C ATOM 474 O ILE A 30 -5.589 -5.857 -4.964 1.00 9.46 O ATOM 475 CB ILE A 30 -3.712 -3.761 -3.100 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.382 -3.763 -2.351 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.975 -4.232 -2.286 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.336 -2.724 -1.189 1.00 2.00 C ATOM 0 H ILE A 30 -2.024 -3.497 -5.007 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.332 -5.606 -3.912 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.877 -2.709 -3.332 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.200 -4.759 -1.948 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.576 -3.551 -3.053 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.078 -3.622 -1.389 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.867 -4.124 -2.903 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.856 -5.277 -2.002 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.366 -2.773 -0.695 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.488 -1.722 -1.591 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.122 -2.949 -0.468 1.00 2.00 H new ATOM 490 N GLN A 31 -5.227 -3.847 -5.953 1.00 7.06 N ATOM 491 CA GLN A 31 -6.378 -4.030 -6.842 1.00 8.67 C ATOM 492 C GLN A 31 -6.342 -5.285 -7.719 1.00 10.90 C ATOM 493 O GLN A 31 -7.331 -6.056 -7.698 1.00 9.63 O ATOM 494 CB GLN A 31 -6.652 -2.759 -7.696 1.00 9.12 C ATOM 495 CG GLN A 31 -7.927 -2.858 -8.539 1.00 10.76 C ATOM 496 CD GLN A 31 -7.874 -3.734 -9.828 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.878 -4.133 -10.414 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.121 -3.973 -10.302 1.00 14.76 N ATOM 0 H GLN A 31 -4.720 -2.967 -6.051 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.214 -4.192 -6.161 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.728 -1.895 -7.035 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.802 -2.582 -8.355 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.722 -3.246 -7.902 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.216 -1.848 -8.831 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.935 -3.628 -9.793 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.246 -4.497 -11.168 1.00 14.76 H new ATOM 507 N ASP A 32 -5.268 -5.565 -8.364 1.00 10.93 N ATOM 508 CA ASP A 32 -4.998 -6.817 -9.083 1.00 14.01 C ATOM 509 C ASP A 32 -5.125 -8.117 -8.163 1.00 14.04 C ATOM 510 O ASP A 32 -5.432 -9.222 -8.584 1.00 13.39 O ATOM 511 CB ASP A 32 -3.597 -6.611 -9.719 1.00 18.01 C ATOM 512 CG ASP A 32 -3.526 -7.369 -10.973 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.420 -7.256 -11.889 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.478 -8.037 -11.248 1.00 26.29 O ATOM 0 H ASP A 32 -4.491 -4.907 -8.425 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.746 -7.018 -9.850 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.422 -5.552 -9.909 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.819 -6.945 -9.033 1.00 18.01 H new ATOM 519 N LYS A 33 -4.767 -8.015 -6.842 1.00 14.22 N ATOM 520 CA LYS A 33 -4.805 -9.198 -5.936 1.00 14.00 C ATOM 521 C LYS A 33 -6.146 -9.400 -5.373 1.00 12.37 C ATOM 522 O LYS A 33 -6.649 -10.543 -5.344 1.00 12.17 O ATOM 523 CB LYS A 33 -3.777 -8.876 -4.809 1.00 18.62 C ATOM 524 CG LYS A 33 -2.321 -8.988 -5.248 1.00 24.00 C ATOM 525 CD LYS A 33 -1.793 -10.355 -4.894 1.00 27.61 C ATOM 526 CE LYS A 33 -0.321 -10.669 -5.244 1.00 27.64 C ATOM 527 NZ LYS A 33 0.031 -11.992 -4.649 1.00 30.06 N ATOM 0 H LYS A 33 -4.459 -7.150 -6.398 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.561 -10.118 -6.468 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -3.959 -7.865 -4.443 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -3.947 -9.553 -3.972 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.240 -8.822 -6.322 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -1.723 -8.218 -4.761 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.920 -10.496 -3.821 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.421 -11.096 -5.389 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.184 -10.691 -6.325 1.00 27.64 H new ATOM 0 HE3 LYS A 33 0.336 -9.891 -4.855 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.670 -11.850 -3.841 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.835 -12.469 -4.326 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 0.504 -12.580 -5.365 1.00 30.06 H new ATOM 541 N GLU A 34 -6.774 -8.368 -4.796 1.00 10.11 N ATOM 542 CA GLU A 34 -7.881 -8.478 -3.942 1.00 10.07 C ATOM 543 C GLU A 34 -9.178 -8.036 -4.502 1.00 9.32 C ATOM 544 O GLU A 34 -10.243 -8.393 -3.993 1.00 11.61 O ATOM 545 CB GLU A 34 -7.716 -7.844 -2.527 1.00 14.77 C ATOM 546 CG GLU A 34 -6.933 -8.804 -1.535 1.00 18.75 C ATOM 547 CD GLU A 34 -7.485 -10.241 -1.461 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.645 -10.365 -1.030 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.676 -11.187 -1.601 1.00 25.19 O ATOM 0 H GLU A 34 -6.481 -7.402 -4.943 1.00 10.11 H new ATOM 0 HA GLU A 34 -7.907 -9.562 -3.832 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.182 -6.898 -2.613 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.699 -7.619 -2.113 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.888 -8.846 -1.841 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.956 -8.369 -0.536 1.00 18.75 H new ATOM 556 N GLY A 35 -9.144 -7.264 -5.615 1.00 7.22 N ATOM 557 CA GLY A 35 -10.385 -6.662 -6.124 1.00 6.29 C ATOM 558 C GLY A 35 -10.843 -5.414 -5.294 1.00 6.93 C ATOM 559 O GLY A 35 -11.910 -5.369 -4.695 1.00 7.41 O ATOM 0 H GLY A 35 -8.304 -7.053 -6.154 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.240 -6.367 -7.163 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.177 -7.410 -6.112 1.00 6.29 H new ATOM 563 N ILE A 36 -10.055 -4.314 -5.249 1.00 5.86 N ATOM 564 CA ILE A 36 -10.231 -3.137 -4.373 1.00 6.07 C ATOM 565 C ILE A 36 -9.855 -1.929 -5.196 1.00 6.36 C ATOM 566 O ILE A 36 -8.676 -1.648 -5.436 1.00 6.18 O ATOM 567 CB ILE A 36 -9.439 -3.151 -3.033 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.799 -4.352 -2.143 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.743 -1.743 -2.345 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.839 -4.579 -0.963 1.00 9.49 C ATOM 0 H ILE A 36 -9.239 -4.221 -5.854 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.270 -3.131 -4.044 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.370 -3.277 -3.204 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.807 -4.211 -1.753 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.818 -5.252 -2.758 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.216 -1.682 -1.393 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.406 -0.938 -2.999 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -10.815 -1.646 -2.173 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.167 -5.445 -0.388 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.832 -4.755 -1.342 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.836 -3.698 -0.321 1.00 9.49 H new ATOM 582 N PRO A 37 -10.784 -1.117 -5.691 1.00 8.65 N ATOM 583 CA PRO A 37 -10.528 0.180 -6.303 1.00 9.18 C ATOM 584 C PRO A 37 -9.558 1.121 -5.632 1.00 9.85 C ATOM 585 O PRO A 37 -9.852 1.223 -4.435 1.00 8.51 O ATOM 586 CB PRO A 37 -11.859 0.889 -6.383 1.00 11.42 C ATOM 587 CG PRO A 37 -12.860 -0.293 -6.562 1.00 9.27 C ATOM 588 CD PRO A 37 -12.232 -1.459 -5.764 1.00 8.33 C ATOM 0 HA PRO A 37 -10.044 -0.057 -7.251 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -12.067 1.464 -5.481 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.899 1.585 -7.221 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.848 -0.037 -6.179 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.983 -0.553 -7.613 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.672 -1.543 -4.770 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.390 -2.414 -6.264 1.00 8.33 H new ATOM 596 N PRO A 38 -8.476 1.751 -6.162 1.00 8.71 N ATOM 597 CA PRO A 38 -7.554 2.643 -5.463 1.00 9.08 C ATOM 598 C PRO A 38 -8.175 3.885 -4.856 1.00 9.28 C ATOM 599 O PRO A 38 -7.538 4.414 -3.959 1.00 6.50 O ATOM 600 CB PRO A 38 -6.318 2.858 -6.428 1.00 10.31 C ATOM 601 CG PRO A 38 -6.337 1.557 -7.318 1.00 10.81 C ATOM 602 CD PRO A 38 -7.850 1.295 -7.435 1.00 12.00 C ATOM 0 HA PRO A 38 -7.205 2.180 -4.540 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.427 3.761 -7.029 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.384 2.955 -5.874 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.871 1.717 -8.290 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.811 0.727 -6.845 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.269 1.834 -8.285 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -8.045 0.236 -7.602 1.00 12.00 H new ATOM 610 N ASP A 39 -9.348 4.399 -5.325 1.00 11.20 N ATOM 611 CA ASP A 39 -9.944 5.567 -4.716 1.00 14.96 C ATOM 612 C ASP A 39 -10.313 5.310 -3.269 1.00 13.99 C ATOM 613 O ASP A 39 -10.110 6.155 -2.317 1.00 13.75 O ATOM 614 CB ASP A 39 -11.237 5.929 -5.496 1.00 24.16 C ATOM 615 CG ASP A 39 -10.976 6.826 -6.688 1.00 31.06 C ATOM 616 OD1 ASP A 39 -10.392 7.902 -6.533 1.00 35.55 O ATOM 617 OD2 ASP A 39 -11.372 6.457 -7.814 1.00 34.22 O ATOM 0 H ASP A 39 -9.872 4.012 -6.110 1.00 11.20 H new ATOM 0 HA ASP A 39 -9.219 6.380 -4.750 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.718 5.012 -5.836 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.935 6.424 -4.821 1.00 24.16 H new ATOM 622 N GLN A 40 -10.760 4.044 -2.969 1.00 11.60 N ATOM 623 CA GLN A 40 -10.947 3.605 -1.597 1.00 10.76 C ATOM 624 C GLN A 40 -9.656 3.529 -0.798 1.00 8.01 C ATOM 625 O GLN A 40 -9.718 3.849 0.374 1.00 8.96 O ATOM 626 CB GLN A 40 -11.729 2.205 -1.535 1.00 11.14 C ATOM 627 CG GLN A 40 -13.023 2.296 -2.342 1.00 14.85 C ATOM 628 CD GLN A 40 -13.734 1.012 -2.307 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.495 0.115 -1.515 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.706 0.855 -3.240 1.00 18.16 N ATOM 0 H GLN A 40 -10.987 3.340 -3.671 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.557 4.375 -1.125 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.099 1.409 -1.931 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.953 1.949 -0.499 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.659 3.083 -1.936 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.799 2.568 -3.373 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.904 1.606 -3.901 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.239 -0.014 -3.280 1.00 18.16 H new ATOM 639 N GLN A 41 -8.526 3.020 -1.292 1.00 6.52 N ATOM 640 CA GLN A 41 -7.249 2.716 -0.580 1.00 3.87 C ATOM 641 C GLN A 41 -6.474 3.872 -0.016 1.00 4.79 C ATOM 642 O GLN A 41 -6.244 4.946 -0.648 1.00 6.34 O ATOM 643 CB GLN A 41 -6.381 1.792 -1.406 1.00 4.20 C ATOM 644 CG GLN A 41 -7.162 0.684 -2.051 1.00 3.20 C ATOM 645 CD GLN A 41 -6.148 -0.247 -2.768 1.00 4.89 C ATOM 646 OE1 GLN A 41 -5.103 -0.510 -2.226 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.417 -0.660 -4.071 1.00 7.13 N ATOM 0 H GLN A 41 -8.458 2.784 -2.282 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.578 2.208 0.327 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.874 2.371 -2.178 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.607 1.363 -0.770 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.729 0.129 -1.303 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.882 1.087 -2.763 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.309 -0.425 -4.507 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.722 -1.198 -4.589 1.00 7.13 H new ATOM 656 N ARG A 42 -5.963 3.651 1.244 1.00 5.73 N ATOM 657 CA ARG A 42 -4.976 4.430 1.939 1.00 6.97 C ATOM 658 C ARG A 42 -3.987 3.445 2.552 1.00 7.15 C ATOM 659 O ARG A 42 -4.364 2.424 3.127 1.00 7.33 O ATOM 660 CB ARG A 42 -5.638 5.410 2.995 1.00 13.23 C ATOM 661 CG ARG A 42 -6.593 6.396 2.255 1.00 21.27 C ATOM 662 CD ARG A 42 -6.860 7.522 3.257 1.00 26.14 C ATOM 663 NE ARG A 42 -7.622 8.588 2.494 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.930 8.874 2.714 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.773 8.043 3.308 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.430 10.003 2.195 1.00 36.39 N ATOM 0 H ARG A 42 -6.278 2.859 1.805 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.445 5.095 1.258 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.192 4.839 3.740 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.866 5.965 3.528 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.134 6.780 1.344 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.519 5.902 1.962 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.440 7.160 4.106 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.926 7.919 3.655 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.125 9.118 1.778 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.449 7.130 3.628 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.746 8.316 3.445 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.831 10.623 1.650 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -10.410 10.243 2.345 1.00 36.39 H new ATOM 680 N LEU A 43 -2.680 3.713 2.466 1.00 4.65 N ATOM 681 CA LEU A 43 -1.663 2.836 2.929 1.00 3.51 C ATOM 682 C LEU A 43 -0.785 3.457 4.100 1.00 5.56 C ATOM 683 O LEU A 43 -0.092 4.540 3.951 1.00 4.19 O ATOM 684 CB LEU A 43 -0.647 2.400 1.851 1.00 3.74 C ATOM 685 CG LEU A 43 -1.165 1.260 0.924 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.164 0.769 -0.166 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.630 -0.009 1.706 1.00 6.41 C ATOM 0 H LEU A 43 -2.317 4.575 2.058 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.246 1.980 3.268 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.388 3.264 1.239 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.269 2.070 2.341 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.004 1.751 0.432 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.626 -0.024 -0.754 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.098 1.600 -0.821 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.737 0.387 0.313 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.979 -0.764 1.001 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.795 -0.408 2.281 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.442 0.258 2.383 1.00 6.41 H new ATOM 699 N ILE A 44 -0.838 2.850 5.314 1.00 4.58 N ATOM 700 CA ILE A 44 -0.117 3.377 6.480 1.00 5.55 C ATOM 701 C ILE A 44 0.984 2.414 6.867 1.00 5.46 C ATOM 702 O ILE A 44 0.809 1.229 7.127 1.00 6.04 O ATOM 703 CB ILE A 44 -1.083 3.474 7.660 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.244 4.376 7.446 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.287 3.878 8.983 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.511 3.700 7.034 1.00 13.90 C ATOM 0 H ILE A 44 -1.372 2.001 5.500 1.00 4.58 H new ATOM 0 HA ILE A 44 0.298 4.355 6.234 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.519 2.481 7.769 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.429 4.928 8.368 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -1.978 5.109 6.684 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.982 3.945 9.820 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.468 3.122 9.198 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.198 4.843 8.836 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.296 4.445 6.904 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.353 3.172 6.094 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.811 2.988 7.803 1.00 13.90 H new ATOM 718 N PHE A 45 2.225 2.975 7.002 1.00 6.75 N ATOM 719 CA PHE A 45 3.373 2.155 7.348 1.00 4.70 C ATOM 720 C PHE A 45 3.971 2.654 8.673 1.00 6.34 C ATOM 721 O PHE A 45 4.501 3.793 8.648 1.00 5.45 O ATOM 722 CB PHE A 45 4.431 2.234 6.225 1.00 5.51 C ATOM 723 CG PHE A 45 5.674 1.413 6.531 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.470 0.020 6.807 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.974 1.933 6.657 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.644 -0.732 7.113 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.080 1.099 6.887 1.00 6.64 C ATOM 728 CZ PHE A 45 7.929 -0.237 7.159 1.00 6.84 C ATOM 0 H PHE A 45 2.428 3.967 6.875 1.00 6.75 H new ATOM 0 HA PHE A 45 3.060 1.117 7.462 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.991 1.885 5.291 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.716 3.275 6.073 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.489 -0.432 6.785 1.00 6.86 H new ATOM 0 HD2 PHE A 45 7.126 2.999 6.575 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.513 -1.782 7.328 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.074 1.520 6.849 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.773 -0.868 7.397 1.00 6.84 H new ATOM 738 N ALA A 46 3.958 1.897 9.755 1.00 6.53 N ATOM 739 CA ALA A 46 4.471 2.267 11.089 1.00 7.15 C ATOM 740 C ALA A 46 3.911 3.540 11.694 1.00 9.00 C ATOM 741 O ALA A 46 4.642 4.262 12.388 1.00 11.15 O ATOM 742 CB ALA A 46 5.988 2.199 11.095 1.00 8.99 C ATOM 0 H ALA A 46 3.571 0.953 9.740 1.00 6.53 H new ATOM 0 HA ALA A 46 4.082 1.518 11.779 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.361 2.473 12.082 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.308 1.185 10.855 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.386 2.890 10.352 1.00 8.99 H new ATOM 748 N GLY A 47 2.639 3.902 11.363 1.00 9.35 N ATOM 749 CA GLY A 47 2.029 5.145 11.776 1.00 11.68 C ATOM 750 C GLY A 47 2.229 6.382 10.932 1.00 11.14 C ATOM 751 O GLY A 47 1.627 7.428 11.134 1.00 13.93 O ATOM 0 H GLY A 47 2.025 3.316 10.797 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.956 4.973 11.856 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.391 5.370 12.779 1.00 11.68 H new ATOM 755 N LYS A 48 2.967 6.229 9.799 1.00 10.47 N ATOM 756 CA LYS A 48 3.110 7.152 8.724 1.00 8.82 C ATOM 757 C LYS A 48 2.240 6.780 7.502 1.00 7.68 C ATOM 758 O LYS A 48 2.247 5.656 6.965 1.00 6.47 O ATOM 759 CB LYS A 48 4.584 7.206 8.228 1.00 9.74 C ATOM 760 CG LYS A 48 4.925 8.336 7.293 1.00 14.14 C ATOM 761 CD LYS A 48 6.372 8.218 6.772 1.00 16.32 C ATOM 762 CE LYS A 48 7.487 8.400 7.838 1.00 20.04 C ATOM 763 NZ LYS A 48 7.385 9.743 8.486 1.00 23.92 N ATOM 0 H LYS A 48 3.505 5.378 9.636 1.00 10.47 H new ATOM 0 HA LYS A 48 2.790 8.114 9.123 1.00 8.82 H new ATOM 0 HB2 LYS A 48 5.237 7.271 9.098 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.813 6.265 7.728 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.232 8.335 6.451 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.799 9.288 7.809 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.494 7.239 6.309 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.519 8.961 5.989 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.405 7.619 8.594 1.00 20.04 H new ATOM 0 HE3 LYS A 48 8.465 8.290 7.370 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.197 9.885 9.120 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.384 10.482 7.754 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.503 9.798 9.035 1.00 23.92 H new ATOM 777 N GLN A 49 1.340 7.718 7.110 1.00 8.89 N ATOM 778 CA GLN A 49 0.438 7.553 5.988 1.00 7.18 C ATOM 779 C GLN A 49 1.156 7.958 4.679 1.00 8.23 C ATOM 780 O GLN A 49 1.772 9.005 4.594 1.00 9.70 O ATOM 781 CB GLN A 49 -0.857 8.435 6.074 1.00 11.67 C ATOM 782 CG GLN A 49 -1.986 7.811 5.253 1.00 15.82 C ATOM 783 CD GLN A 49 -3.382 8.380 5.713 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.295 7.702 6.172 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.569 9.699 5.654 1.00 20.67 N ATOM 0 H GLN A 49 1.235 8.615 7.584 1.00 8.89 H new ATOM 0 HA GLN A 49 0.145 6.503 6.007 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.168 8.534 7.114 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -0.645 9.439 5.707 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.832 8.020 4.194 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.972 6.727 5.369 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.836 10.302 5.280 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.445 10.105 5.983 1.00 20.67 H new ATOM 794 N LEU A 50 1.157 7.073 3.678 1.00 6.51 N ATOM 795 CA LEU A 50 1.952 7.184 2.469 1.00 7.41 C ATOM 796 C LEU A 50 1.172 7.725 1.319 1.00 8.27 C ATOM 797 O LEU A 50 0.229 7.134 0.852 1.00 8.34 O ATOM 798 CB LEU A 50 2.591 5.827 2.113 1.00 7.13 C ATOM 799 CG LEU A 50 3.298 5.132 3.332 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.814 3.771 2.909 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.449 5.927 3.909 1.00 9.11 C ATOM 0 H LEU A 50 0.580 6.232 3.696 1.00 6.51 H new ATOM 0 HA LEU A 50 2.746 7.902 2.673 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.821 5.162 1.722 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.319 5.975 1.316 1.00 7.13 H new ATOM 0 HG LEU A 50 2.543 5.051 4.114 1.00 7.53 H new ATOM 0 HD11 LEU A 50 4.304 3.289 3.755 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.980 3.154 2.573 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.529 3.890 2.095 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.885 5.381 4.746 1.00 9.11 H new ATOM 0 HD22 LEU A 50 5.207 6.079 3.141 1.00 9.11 H new ATOM 0 HD23 LEU A 50 4.085 6.894 4.256 1.00 9.11 H new ATOM 813 N GLU A 51 1.596 8.876 0.776 1.00 9.43 N ATOM 814 CA GLU A 51 1.084 9.556 -0.429 1.00 11.90 C ATOM 815 C GLU A 51 1.315 8.805 -1.764 1.00 11.49 C ATOM 816 O GLU A 51 2.341 8.277 -2.157 1.00 9.88 O ATOM 817 CB GLU A 51 1.752 10.984 -0.506 1.00 16.56 C ATOM 818 CG GLU A 51 1.494 11.879 0.729 1.00 26.06 C ATOM 819 CD GLU A 51 0.022 12.465 0.830 1.00 29.86 C ATOM 820 OE1 GLU A 51 -0.529 13.012 -0.193 1.00 33.44 O ATOM 821 OE2 GLU A 51 -0.606 12.317 1.905 1.00 32.13 O ATOM 0 H GLU A 51 2.364 9.397 1.198 1.00 9.43 H new ATOM 0 HA GLU A 51 0.001 9.604 -0.318 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.828 10.862 -0.632 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.383 11.497 -1.394 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.702 11.301 1.629 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.200 12.709 0.713 1.00 26.06 H new ATOM 828 N ASP A 52 0.248 8.854 -2.564 1.00 12.71 N ATOM 829 CA ASP A 52 0.111 8.154 -3.905 1.00 16.56 C ATOM 830 C ASP A 52 1.254 8.386 -4.927 1.00 15.83 C ATOM 831 O ASP A 52 1.794 7.459 -5.591 1.00 17.21 O ATOM 832 CB ASP A 52 -1.228 8.577 -4.474 1.00 21.05 C ATOM 833 CG ASP A 52 -2.395 8.040 -3.703 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.513 6.782 -3.635 1.00 25.82 O ATOM 835 OD2 ASP A 52 -3.283 8.831 -3.274 1.00 28.37 O ATOM 0 H ASP A 52 -0.585 9.389 -2.317 1.00 12.71 H new ATOM 0 HA ASP A 52 0.179 7.082 -3.722 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.281 9.666 -4.489 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.298 8.240 -5.508 1.00 21.05 H new ATOM 840 N GLY A 53 1.728 9.658 -4.984 1.00 15.00 N ATOM 841 CA GLY A 53 2.836 9.932 -5.936 1.00 11.77 C ATOM 842 C GLY A 53 4.269 9.697 -5.487 1.00 11.10 C ATOM 843 O GLY A 53 5.246 9.922 -6.214 1.00 11.25 O ATOM 0 H GLY A 53 1.396 10.450 -4.433 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.665 9.323 -6.824 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.755 10.974 -6.244 1.00 11.77 H new ATOM 847 N ARG A 54 4.449 9.140 -4.273 1.00 8.53 N ATOM 848 CA ARG A 54 5.747 8.816 -3.735 1.00 9.05 C ATOM 849 C ARG A 54 6.094 7.339 -4.028 1.00 8.96 C ATOM 850 O ARG A 54 5.260 6.493 -4.157 1.00 11.60 O ATOM 851 CB ARG A 54 5.724 8.849 -2.218 1.00 7.97 C ATOM 852 CG ARG A 54 5.198 10.134 -1.701 1.00 9.62 C ATOM 853 CD ARG A 54 6.141 11.341 -1.904 1.00 12.20 C ATOM 854 NE ARG A 54 5.387 12.582 -1.427 1.00 18.23 N ATOM 855 CZ ARG A 54 5.399 13.037 -0.147 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.116 12.386 0.824 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.603 13.995 0.281 1.00 23.38 N ATOM 0 H ARG A 54 3.678 8.908 -3.647 1.00 8.53 H new ATOM 0 HA ARG A 54 6.443 9.530 -4.175 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.109 8.029 -1.846 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.732 8.690 -1.836 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.247 10.346 -2.190 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.992 10.025 -0.636 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.063 11.209 -1.339 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.421 11.439 -2.953 1.00 12.20 H new ATOM 0 HE ARG A 54 4.840 13.102 -2.113 1.00 18.23 H new ATOM 0 HH11 ARG A 54 6.649 11.549 0.589 1.00 25.50 H new ATOM 0 HH12 ARG A 54 6.116 12.739 1.781 1.00 25.50 H new ATOM 0 HH21 ARG A 54 3.939 14.430 -0.359 1.00 23.38 H new ATOM 0 HH22 ARG A 54 4.651 14.302 1.253 1.00 23.38 H new ATOM 871 N THR A 55 7.430 7.068 -4.014 1.00 9.05 N ATOM 872 CA THR A 55 7.980 5.765 -4.213 1.00 9.03 C ATOM 873 C THR A 55 8.486 5.131 -2.975 1.00 8.15 C ATOM 874 O THR A 55 8.830 5.806 -1.967 1.00 5.91 O ATOM 875 CB THR A 55 9.087 5.685 -5.248 1.00 11.15 C ATOM 876 OG1 THR A 55 10.288 6.381 -4.900 1.00 11.95 O ATOM 877 CG2 THR A 55 8.575 6.280 -6.605 1.00 11.71 C ATOM 0 H THR A 55 8.138 7.786 -3.859 1.00 9.05 H new ATOM 0 HA THR A 55 7.112 5.220 -4.584 1.00 9.03 H new ATOM 0 HB THR A 55 9.337 4.626 -5.317 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.946 6.277 -5.618 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.369 6.223 -7.350 1.00 11.71 H new ATOM 0 HG22 THR A 55 7.713 5.710 -6.950 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.287 7.321 -6.460 1.00 11.71 H new ATOM 885 N LEU A 56 8.586 3.789 -2.992 1.00 6.91 N ATOM 886 CA LEU A 56 8.942 2.919 -1.875 1.00 8.29 C ATOM 887 C LEU A 56 10.343 3.155 -1.336 1.00 8.05 C ATOM 888 O LEU A 56 10.644 3.124 -0.148 1.00 10.17 O ATOM 889 CB LEU A 56 8.577 1.426 -2.143 1.00 6.60 C ATOM 890 CG LEU A 56 7.104 1.285 -2.523 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.088 0.109 -3.513 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.254 1.019 -1.264 1.00 8.64 C ATOM 0 H LEU A 56 8.407 3.258 -3.844 1.00 6.91 H new ATOM 0 HA LEU A 56 8.305 3.214 -1.041 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.203 1.033 -2.944 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.786 0.831 -1.254 1.00 6.60 H new ATOM 0 HG LEU A 56 6.677 2.182 -2.970 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.066 -0.072 -3.846 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.713 0.349 -4.373 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.473 -0.785 -3.022 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.206 0.920 -1.547 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.589 0.098 -0.786 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.365 1.850 -0.568 1.00 8.64 H new ATOM 904 N SER A 57 11.241 3.379 -2.286 1.00 8.92 N ATOM 905 CA SER A 57 12.596 3.875 -2.110 1.00 9.00 C ATOM 906 C SER A 57 12.675 5.288 -1.538 1.00 9.44 C ATOM 907 O SER A 57 13.543 5.581 -0.701 1.00 10.91 O ATOM 908 CB SER A 57 13.528 3.663 -3.367 1.00 10.32 C ATOM 909 OG SER A 57 13.033 4.446 -4.474 1.00 13.59 O ATOM 0 H SER A 57 11.025 3.206 -3.268 1.00 8.92 H new ATOM 0 HA SER A 57 13.011 3.231 -1.334 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.550 3.957 -3.128 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.555 2.608 -3.638 1.00 10.32 H new ATOM 0 HG SER A 57 12.246 4.007 -4.859 1.00 13.59 H new ATOM 915 N ASP A 58 11.834 6.298 -1.908 1.00 9.11 N ATOM 916 CA ASP A 58 11.852 7.678 -1.387 1.00 7.91 C ATOM 917 C ASP A 58 11.438 7.677 0.101 1.00 9.12 C ATOM 918 O ASP A 58 11.966 8.402 0.962 1.00 8.61 O ATOM 919 CB ASP A 58 10.816 8.582 -2.190 1.00 8.41 C ATOM 920 CG ASP A 58 10.713 9.950 -1.639 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.775 10.495 -1.136 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.670 10.609 -1.781 1.00 11.70 O ATOM 0 H ASP A 58 11.102 6.157 -2.604 1.00 9.11 H new ATOM 0 HA ASP A 58 12.860 8.077 -1.502 1.00 7.91 H new ATOM 0 HB2 ASP A 58 11.120 8.637 -3.235 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.834 8.110 -2.168 1.00 8.41 H new ATOM 927 N TYR A 59 10.394 6.849 0.496 1.00 7.97 N ATOM 928 CA TYR A 59 10.104 6.539 1.876 1.00 8.45 C ATOM 929 C TYR A 59 11.176 5.707 2.619 1.00 10.98 C ATOM 930 O TYR A 59 11.259 5.815 3.851 1.00 12.95 O ATOM 931 CB TYR A 59 8.716 5.881 2.032 1.00 7.94 C ATOM 932 CG TYR A 59 7.593 6.942 1.912 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.461 7.929 2.989 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.585 6.812 0.937 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.358 8.879 2.934 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.612 7.790 0.880 1.00 6.52 C ATOM 937 CZ TYR A 59 5.392 8.781 1.917 1.00 6.76 C ATOM 938 OH TYR A 59 4.307 9.660 1.748 1.00 7.63 O ATOM 0 H TYR A 59 9.759 6.402 -0.165 1.00 7.97 H new ATOM 0 HA TYR A 59 10.111 7.514 2.363 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.583 5.115 1.268 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.651 5.382 2.999 1.00 7.94 H new ATOM 0 HD1 TYR A 59 8.167 7.951 3.806 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.573 5.974 0.256 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.282 9.660 3.676 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.974 7.819 0.009 1.00 6.52 H new ATOM 0 HH TYR A 59 4.553 10.550 2.076 1.00 7.63 H new ATOM 948 N ASN A 60 12.006 4.948 1.917 1.00 12.38 N ATOM 949 CA ASN A 60 12.865 3.934 2.411 1.00 13.94 C ATOM 950 C ASN A 60 12.190 2.647 2.970 1.00 14.16 C ATOM 951 O ASN A 60 12.699 2.071 3.922 1.00 14.26 O ATOM 952 CB ASN A 60 13.934 4.473 3.412 1.00 19.23 C ATOM 953 CG ASN A 60 15.299 3.801 3.321 1.00 22.65 C ATOM 954 OD1 ASN A 60 15.405 2.620 2.899 1.00 25.45 O ATOM 955 ND2 ASN A 60 16.346 4.520 3.731 1.00 24.09 N ATOM 0 H ASN A 60 12.086 5.052 0.905 1.00 12.38 H new ATOM 0 HA ASN A 60 13.361 3.606 1.498 1.00 13.94 H new ATOM 0 HB2 ASN A 60 14.060 5.543 3.244 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.553 4.353 4.426 1.00 19.23 H new ATOM 0 HD21 ASN A 60 17.282 4.115 3.710 1.00 24.09 H new ATOM 0 HD22 ASN A 60 16.210 5.474 4.065 1.00 24.09 H new ATOM 962 N ILE A 61 11.168 2.157 2.232 1.00 11.08 N ATOM 963 CA ILE A 61 10.441 0.984 2.618 1.00 11.78 C ATOM 964 C ILE A 61 11.105 -0.234 2.040 1.00 13.74 C ATOM 965 O ILE A 61 11.145 -0.406 0.784 1.00 14.60 O ATOM 966 CB ILE A 61 9.023 1.040 2.128 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.302 2.210 2.823 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.208 -0.296 2.397 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.005 2.589 2.070 1.00 11.42 C ATOM 0 H ILE A 61 10.846 2.580 1.361 1.00 11.08 H new ATOM 0 HA ILE A 61 10.436 0.934 3.707 1.00 11.78 H new ATOM 0 HB ILE A 61 9.065 1.176 1.047 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.063 1.936 3.850 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.965 3.074 2.870 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.192 -0.185 2.018 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.696 -1.128 1.890 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.176 -0.493 3.469 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.516 3.418 2.582 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.250 2.886 1.050 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.334 1.730 2.046 1.00 11.42 H new ATOM 981 N GLN A 62 11.788 -1.016 2.867 1.00 13.97 N ATOM 982 CA GLN A 62 12.586 -2.134 2.461 1.00 15.52 C ATOM 983 C GLN A 62 11.746 -3.386 2.225 1.00 13.94 C ATOM 984 O GLN A 62 10.596 -3.542 2.573 1.00 12.15 O ATOM 985 CB GLN A 62 13.632 -2.319 3.577 1.00 19.53 C ATOM 986 CG GLN A 62 14.821 -1.330 3.440 1.00 26.38 C ATOM 987 CD GLN A 62 15.675 -1.609 4.661 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.434 -2.413 5.562 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.825 -0.898 4.660 1.00 32.71 N ATOM 0 H GLN A 62 11.792 -0.871 3.877 1.00 13.97 H new ATOM 0 HA GLN A 62 13.069 -1.954 1.500 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.154 -2.177 4.547 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.008 -3.342 3.553 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.376 -1.499 2.518 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.479 -0.295 3.421 1.00 26.38 H new ATOM 0 HE21 GLN A 62 17.014 -0.235 3.908 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.504 -1.025 5.411 1.00 32.71 H new ATOM 998 N LYS A 63 12.409 -4.416 1.672 1.00 11.73 N ATOM 999 CA LYS A 63 11.895 -5.744 1.602 1.00 11.97 C ATOM 1000 C LYS A 63 11.361 -6.310 2.900 1.00 10.41 C ATOM 1001 O LYS A 63 11.855 -5.946 3.956 1.00 9.59 O ATOM 1002 CB LYS A 63 12.964 -6.716 0.950 1.00 13.73 C ATOM 1003 CG LYS A 63 14.238 -6.937 1.842 1.00 16.98 C ATOM 1004 CD LYS A 63 15.302 -7.659 0.997 1.00 20.19 C ATOM 1005 CE LYS A 63 16.670 -7.719 1.697 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.549 -8.373 0.726 1.00 25.97 N ATOM 0 H LYS A 63 13.337 -4.319 1.259 1.00 11.73 H new ATOM 0 HA LYS A 63 11.015 -5.672 0.963 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.495 -7.681 0.755 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.271 -6.311 -0.014 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.622 -5.981 2.199 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.987 -7.529 2.722 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.963 -8.672 0.781 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.409 -7.148 0.040 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.030 -6.722 1.950 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.616 -8.284 2.627 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.506 -8.455 1.124 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.182 -9.322 0.509 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.584 -7.808 -0.146 1.00 25.97 H new ATOM 1020 N GLU A 64 10.332 -7.164 2.870 1.00 10.04 N ATOM 1021 CA GLU A 64 9.699 -7.851 3.972 1.00 10.94 C ATOM 1022 C GLU A 64 9.038 -6.870 4.957 1.00 9.74 C ATOM 1023 O GLU A 64 8.808 -7.176 6.128 1.00 9.42 O ATOM 1024 CB GLU A 64 10.626 -8.875 4.682 1.00 18.31 C ATOM 1025 CG GLU A 64 11.131 -10.040 3.738 1.00 24.16 C ATOM 1026 CD GLU A 64 12.011 -11.058 4.423 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.592 -10.698 5.468 1.00 32.61 O ATOM 1028 OE2 GLU A 64 12.123 -12.173 3.860 1.00 31.72 O ATOM 0 H GLU A 64 9.889 -7.406 1.984 1.00 10.04 H new ATOM 0 HA GLU A 64 8.901 -8.449 3.532 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.490 -8.349 5.088 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.092 -9.310 5.527 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.265 -10.551 3.316 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.681 -9.604 2.904 1.00 24.16 H new ATOM 1035 N SER A 65 8.774 -5.591 4.488 1.00 6.85 N ATOM 1036 CA SER A 65 7.949 -4.663 5.270 1.00 6.90 C ATOM 1037 C SER A 65 6.512 -5.021 5.290 1.00 4.72 C ATOM 1038 O SER A 65 6.017 -5.652 4.331 1.00 3.91 O ATOM 1039 CB SER A 65 8.055 -3.114 4.845 1.00 7.28 C ATOM 1040 OG SER A 65 9.385 -2.633 4.830 1.00 10.56 O ATOM 0 H SER A 65 9.119 -5.218 3.604 1.00 6.85 H new ATOM 0 HA SER A 65 8.383 -4.775 6.264 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.617 -2.984 3.856 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.465 -2.512 5.536 1.00 7.28 H new ATOM 0 HG SER A 65 9.799 -2.843 3.967 1.00 10.56 H new ATOM 1046 N THR A 66 5.793 -4.619 6.337 1.00 4.48 N ATOM 1047 CA THR A 66 4.408 -4.959 6.590 1.00 3.80 C ATOM 1048 C THR A 66 3.660 -3.609 6.703 1.00 4.60 C ATOM 1049 O THR A 66 3.896 -2.781 7.604 1.00 5.33 O ATOM 1050 CB THR A 66 4.120 -5.810 7.863 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.945 -6.995 7.870 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.692 -6.227 7.938 1.00 3.40 C ATOM 0 H THR A 66 6.186 -4.019 7.062 1.00 4.48 H new ATOM 0 HA THR A 66 4.079 -5.600 5.772 1.00 3.80 H new ATOM 0 HB THR A 66 4.349 -5.183 8.725 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.756 -7.520 8.675 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.532 -6.818 8.840 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.056 -5.342 7.967 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.441 -6.826 7.062 1.00 3.40 H new ATOM 1060 N LEU A 67 2.688 -3.353 5.780 1.00 4.17 N ATOM 1061 CA LEU A 67 1.946 -2.140 5.667 1.00 3.85 C ATOM 1062 C LEU A 67 0.538 -2.405 6.039 1.00 3.80 C ATOM 1063 O LEU A 67 0.055 -3.522 5.990 1.00 5.54 O ATOM 1064 CB LEU A 67 1.980 -1.588 4.192 1.00 7.18 C ATOM 1065 CG LEU A 67 3.440 -1.133 3.760 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.333 -2.177 3.161 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.431 0.080 2.837 1.00 11.66 C ATOM 0 H LEU A 67 2.416 -4.043 5.079 1.00 4.17 H new ATOM 0 HA LEU A 67 2.393 -1.398 6.329 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.623 -2.358 3.508 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.297 -0.743 4.105 1.00 7.18 H new ATOM 0 HG LEU A 67 3.874 -0.886 4.729 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.297 -1.732 2.912 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.480 -2.985 3.878 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.873 -2.574 2.256 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.455 0.345 2.575 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.874 -0.157 1.930 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.957 0.920 3.345 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.174 -1.410 6.545 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.607 -1.516 6.829 1.00 4.17 C ATOM 1081 C HIS A 68 -2.432 -0.931 5.653 1.00 5.32 C ATOM 1082 O HIS A 68 -2.015 0.083 4.998 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.967 -0.777 8.107 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.017 -1.090 9.270 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.169 -0.489 9.450 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -1.124 -2.031 10.233 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.774 -1.043 10.473 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.069 -2.049 10.969 1.00 16.30 N ATOM 0 H HIS A 68 0.223 -0.499 6.773 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.844 -2.573 6.954 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.956 0.296 7.915 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.985 -1.038 8.397 1.00 5.57 H new ATOM 0 HD1 HIS A 68 0.539 0.274 8.884 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.983 -2.662 10.407 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.728 -0.720 10.863 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.589 -1.632 5.311 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.495 -1.211 4.213 1.00 3.97 C ATOM 1098 C LEU A 69 -5.711 -0.754 5.000 1.00 5.07 C ATOM 1099 O LEU A 69 -6.238 -1.496 5.823 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.876 -2.410 3.366 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.949 -2.236 2.277 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.514 -1.112 1.319 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.031 -3.520 1.444 1.00 9.96 C ATOM 0 H LEU A 69 -3.891 -2.480 5.791 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.070 -0.467 3.540 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.970 -2.773 2.882 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -5.214 -3.197 4.040 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.905 -2.008 2.749 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.269 -0.982 0.544 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.402 -0.182 1.876 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.562 -1.375 0.858 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.790 -3.404 0.670 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.065 -3.714 0.979 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.297 -4.357 2.090 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.104 0.454 4.709 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.183 1.126 5.338 1.00 6.26 C ATOM 1117 C VAL A 70 -8.107 1.743 4.205 1.00 9.22 C ATOM 1118 O VAL A 70 -7.632 2.486 3.394 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.810 2.172 6.322 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.036 2.895 6.923 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.952 1.485 7.376 1.00 8.54 C ATOM 0 H VAL A 70 -5.651 1.017 3.989 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.703 0.377 5.935 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.251 2.972 5.836 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.701 3.649 7.636 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.602 3.376 6.125 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.672 2.171 7.433 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.648 2.213 8.129 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.527 0.690 7.851 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.066 1.060 6.904 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.367 1.301 4.089 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.258 1.609 2.965 1.00 16.06 C ATOM 1133 C LEU A 71 -11.438 2.517 3.282 1.00 18.09 C ATOM 1134 O LEU A 71 -12.242 2.320 4.195 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.036 0.331 2.443 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.132 -0.879 2.010 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -10.958 -1.993 1.377 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -8.982 -0.517 1.050 1.00 19.57 C ATOM 0 H LEU A 71 -9.804 0.705 4.792 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.549 2.061 2.271 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.714 -0.006 3.227 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.653 0.624 1.593 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.678 -1.214 2.943 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.301 -2.814 1.089 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.695 -2.352 2.095 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.469 -1.610 0.493 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.414 -1.415 0.808 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.393 -0.089 0.135 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.325 0.210 1.527 1.00 19.57 H new