USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 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 55 THR OG1 : rot -59:sc= 1.36 USER MOD Set 1.2: A 57 SER OG : rot -15:sc= 0.199 USER MOD Set 2.1: A 22 THR OG1 : rot 180:sc= 0.262 USER MOD Set 2.2: A 25 ASN : amide:sc= 0.262 X(o=0.52,f=0.51) USER MOD Set 3.1: A 7 THR OG1 : rot 180:sc= 0.28 USER MOD Set 3.2: A 9 THR OG1 : rot 1:sc= 0.0271 USER MOD Set 4.1: A 6 LYS NZ :NH3+ -142:sc= 0.932 (180deg=0) USER MOD Set 4.2: A 12 THR OG1 : rot 180:sc= 0.809 USER MOD Single : A 1 MET CE :methyl -175:sc= 0 (180deg=-0.0233) USER MOD Single : A 1 MET N :NH3+ 170:sc= 1.24 (180deg=1.04) USER MOD Single : A 2 GLN : amide:sc= -0.159 X(o=-0.16,f=0.26) USER MOD Single : A 11 LYS NZ :NH3+ -178:sc= 1.28 (180deg=1.22) 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 27 LYS NZ :NH3+ -162:sc= 1.26 (180deg=0.986) USER MOD Single : A 29 LYS NZ :NH3+ -170:sc= 1.26 (180deg=1.1) USER MOD Single : A 31 GLN : amide:sc=-0.00424 X(o=-0.0042,f=-0.26) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.222 X(o=-0.22,f=0) USER MOD Single : A 41 GLN : amide:sc= 0.348 K(o=0.35,f=-3.7!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 59 TYR OH : rot 30:sc= 0.615 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 62 GLN : amide:sc=-0.00452 K(o=-0.0045,f=-0.63) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 102:sc= 1.06 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.152 K(o=0.15,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.660 -6.986 -4.821 1.00 9.67 N ATOM 2 CA MET A 1 11.592 -7.547 -3.448 1.00 10.38 C ATOM 3 C MET A 1 10.205 -7.947 -3.091 1.00 9.62 C ATOM 4 O MET A 1 9.275 -7.666 -3.844 1.00 9.62 O ATOM 5 CB MET A 1 12.138 -6.568 -2.374 1.00 13.77 C ATOM 6 CG MET A 1 11.304 -5.386 -1.814 1.00 16.29 C ATOM 7 SD MET A 1 11.543 -3.815 -2.722 1.00 17.17 S ATOM 8 CE MET A 1 11.022 -2.823 -1.293 1.00 16.11 C ATOM 0 H1 MET A 1 12.597 -6.564 -4.977 1.00 9.67 H new ATOM 0 H2 MET A 1 11.502 -7.745 -5.514 1.00 9.67 H new ATOM 0 H3 MET A 1 10.928 -6.256 -4.934 1.00 9.67 H new ATOM 0 HA MET A 1 12.231 -8.430 -3.457 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.428 -7.177 -1.518 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.052 -6.137 -2.783 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.248 -5.654 -1.842 1.00 16.29 H new ATOM 0 HG3 MET A 1 11.566 -5.233 -0.767 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.979 -1.771 -1.577 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.036 -3.151 -0.962 1.00 16.11 H new ATOM 0 HE3 MET A 1 11.738 -2.951 -0.481 1.00 16.11 H new ATOM 20 N GLN A 2 10.013 -8.606 -1.925 1.00 9.27 N ATOM 21 CA GLN A 2 8.743 -8.940 -1.283 1.00 9.07 C ATOM 22 C GLN A 2 8.368 -7.851 -0.371 1.00 8.72 C ATOM 23 O GLN A 2 9.198 -7.241 0.231 1.00 8.22 O ATOM 24 CB GLN A 2 8.983 -10.273 -0.503 1.00 14.46 C ATOM 25 CG GLN A 2 7.699 -10.882 0.176 1.00 17.01 C ATOM 26 CD GLN A 2 7.784 -12.412 0.432 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.665 -12.978 1.541 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.165 -13.168 -0.681 1.00 19.49 N ATOM 0 H GLN A 2 10.807 -8.938 -1.377 1.00 9.27 H new ATOM 0 HA GLN A 2 7.933 -9.063 -2.002 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.397 -11.010 -1.191 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.735 -10.097 0.266 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.527 -10.374 1.125 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.835 -10.677 -0.456 1.00 17.01 H new ATOM 0 HE21 GLN A 2 8.266 -12.720 -1.592 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.342 -14.168 -0.582 1.00 19.49 H new ATOM 37 N ILE A 3 7.041 -7.590 -0.110 1.00 5.87 N ATOM 38 CA ILE A 3 6.534 -6.860 1.014 1.00 5.07 C ATOM 39 C ILE A 3 5.230 -7.503 1.434 1.00 4.01 C ATOM 40 O ILE A 3 4.692 -8.316 0.683 1.00 4.61 O ATOM 41 CB ILE A 3 6.405 -5.344 0.781 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.334 -5.011 -0.351 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.759 -4.679 0.461 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.182 -3.537 -0.690 1.00 10.83 C ATOM 0 H ILE A 3 6.298 -7.915 -0.729 1.00 5.87 H new ATOM 0 HA ILE A 3 7.261 -6.922 1.823 1.00 5.07 H new ATOM 0 HB ILE A 3 6.050 -4.921 1.721 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.610 -5.549 -1.258 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.364 -5.396 -0.035 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.612 -3.610 0.305 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.446 -4.833 1.293 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.178 -5.123 -0.442 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.430 -3.419 -1.470 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.871 -2.989 0.200 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.136 -3.145 -1.043 1.00 10.83 H new ATOM 56 N PHE A 4 4.678 -7.108 2.612 1.00 4.55 N ATOM 57 CA PHE A 4 3.440 -7.615 3.007 1.00 4.68 C ATOM 58 C PHE A 4 2.491 -6.451 3.206 1.00 5.30 C ATOM 59 O PHE A 4 2.792 -5.298 3.501 1.00 5.58 O ATOM 60 CB PHE A 4 3.515 -8.414 4.326 1.00 4.83 C ATOM 61 CG PHE A 4 4.108 -9.716 4.045 1.00 7.97 C ATOM 62 CD1 PHE A 4 3.546 -10.635 3.192 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.341 -10.040 4.703 1.00 8.34 C ATOM 64 CE1 PHE A 4 4.065 -11.936 3.114 1.00 9.10 C ATOM 65 CE2 PHE A 4 5.994 -11.243 4.482 1.00 10.61 C ATOM 66 CZ PHE A 4 5.311 -12.258 3.705 1.00 8.90 C ATOM 0 H PHE A 4 5.104 -6.447 3.262 1.00 4.55 H new ATOM 0 HA PHE A 4 3.097 -8.296 2.228 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.113 -7.876 5.061 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.519 -8.535 4.753 1.00 4.83 H new ATOM 0 HD1 PHE A 4 2.702 -10.355 2.579 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.773 -9.327 5.390 1.00 8.34 H new ATOM 0 HE1 PHE A 4 3.507 -12.702 2.596 1.00 9.10 H new ATOM 0 HE2 PHE A 4 6.983 -11.419 4.878 1.00 10.61 H new ATOM 0 HZ PHE A 4 5.743 -13.240 3.579 1.00 8.90 H new ATOM 76 N VAL A 5 1.212 -6.693 3.038 1.00 4.44 N ATOM 77 CA VAL A 5 0.163 -5.662 3.287 1.00 3.87 C ATOM 78 C VAL A 5 -0.823 -6.363 4.217 1.00 4.93 C ATOM 79 O VAL A 5 -1.171 -7.496 4.069 1.00 6.84 O ATOM 80 CB VAL A 5 -0.507 -5.251 2.006 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.796 -4.438 2.247 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.441 -4.425 1.112 1.00 9.13 C ATOM 0 H VAL A 5 0.845 -7.593 2.729 1.00 4.44 H new ATOM 0 HA VAL A 5 0.569 -4.746 3.715 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.772 -6.180 1.501 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.240 -4.167 1.289 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.504 -5.039 2.817 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.556 -3.533 2.805 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.076 -4.145 0.194 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.750 -3.525 1.644 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.320 -5.021 0.866 1.00 9.13 H new ATOM 92 N LYS A 6 -1.354 -5.650 5.269 1.00 6.04 N ATOM 93 CA LYS A 6 -2.209 -6.213 6.217 1.00 6.12 C ATOM 94 C LYS A 6 -3.592 -5.567 6.233 1.00 6.57 C ATOM 95 O LYS A 6 -3.667 -4.355 6.424 1.00 5.76 O ATOM 96 CB LYS A 6 -1.469 -6.188 7.613 1.00 7.45 C ATOM 97 CG LYS A 6 -1.947 -7.261 8.664 1.00 11.12 C ATOM 98 CD LYS A 6 -1.261 -8.614 8.357 1.00 14.54 C ATOM 99 CE LYS A 6 -1.480 -9.767 9.411 1.00 18.84 C ATOM 100 NZ LYS A 6 -1.057 -11.070 8.884 1.00 20.55 N ATOM 0 H LYS A 6 -1.159 -4.661 5.428 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.424 -7.249 5.953 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.402 -6.328 7.440 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.594 -5.198 8.051 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.699 -6.934 9.674 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -3.031 -7.371 8.622 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.616 -8.965 7.388 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.190 -8.439 8.260 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.920 -9.542 10.319 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.533 -9.811 9.689 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.716 -11.806 9.208 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.055 -11.040 7.844 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.099 -11.288 9.226 1.00 20.55 H new ATOM 114 N THR A 7 -4.639 -6.328 5.968 1.00 7.41 N ATOM 115 CA THR A 7 -5.986 -5.788 5.822 1.00 7.48 C ATOM 116 C THR A 7 -6.807 -5.328 7.085 1.00 8.75 C ATOM 117 O THR A 7 -6.340 -5.502 8.228 1.00 8.58 O ATOM 118 CB THR A 7 -6.863 -6.619 4.827 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.327 -7.844 5.388 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.063 -6.847 3.517 1.00 9.17 C ATOM 0 H THR A 7 -4.583 -7.339 5.847 1.00 7.41 H new ATOM 0 HA THR A 7 -5.734 -4.816 5.397 1.00 7.48 H new ATOM 0 HB THR A 7 -7.764 -6.048 4.605 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.870 -8.322 4.727 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.667 -7.425 2.818 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.814 -5.884 3.071 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.146 -7.392 3.741 1.00 9.17 H new ATOM 128 N LEU A 8 -8.035 -4.775 6.885 1.00 9.84 N ATOM 129 CA LEU A 8 -8.994 -4.650 7.965 1.00 14.15 C ATOM 130 C LEU A 8 -9.468 -5.904 8.691 1.00 17.37 C ATOM 131 O LEU A 8 -9.515 -6.014 9.921 1.00 17.01 O ATOM 132 CB LEU A 8 -10.285 -3.864 7.480 1.00 16.63 C ATOM 133 CG LEU A 8 -10.170 -2.463 6.829 1.00 18.88 C ATOM 134 CD1 LEU A 8 -11.511 -2.080 6.354 1.00 19.31 C ATOM 135 CD2 LEU A 8 -9.772 -1.444 7.923 1.00 18.59 C ATOM 0 H LEU A 8 -8.361 -4.418 5.987 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.398 -4.117 8.705 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.800 -4.506 6.766 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.940 -3.761 8.345 1.00 16.63 H new ATOM 0 HG LEU A 8 -9.439 -2.477 6.020 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -11.465 -1.095 5.889 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -11.861 -2.810 5.624 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -12.201 -2.051 7.197 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -9.686 -0.451 7.482 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -10.534 -1.430 8.702 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -8.815 -1.732 8.357 1.00 18.59 H new ATOM 147 N THR A 9 -9.741 -6.944 7.870 1.00 18.33 N ATOM 148 CA THR A 9 -10.162 -8.244 8.293 1.00 19.24 C ATOM 149 C THR A 9 -8.969 -9.111 8.852 1.00 19.48 C ATOM 150 O THR A 9 -9.091 -10.112 9.588 1.00 23.14 O ATOM 151 CB THR A 9 -10.968 -9.129 7.245 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.179 -9.216 6.002 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.266 -8.487 6.865 1.00 19.70 C ATOM 0 H THR A 9 -9.662 -6.868 6.856 1.00 18.33 H new ATOM 0 HA THR A 9 -10.873 -7.986 9.078 1.00 19.24 H new ATOM 0 HB THR A 9 -11.151 -10.100 7.704 1.00 18.97 H new ATOM 0 HG1 THR A 9 -9.339 -8.723 6.112 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.789 -9.120 6.148 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.883 -8.360 7.754 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.072 -7.513 6.416 1.00 19.70 H new ATOM 161 N GLY A 10 -7.776 -8.587 8.517 1.00 19.43 N ATOM 162 CA GLY A 10 -6.486 -9.203 8.858 1.00 18.74 C ATOM 163 C GLY A 10 -5.780 -10.078 7.885 1.00 17.62 C ATOM 164 O GLY A 10 -4.758 -10.742 8.165 1.00 19.74 O ATOM 0 H GLY A 10 -7.682 -7.715 7.997 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.803 -8.394 9.116 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.641 -9.790 9.763 1.00 18.74 H new ATOM 168 N LYS A 11 -6.260 -10.142 6.660 1.00 13.56 N ATOM 169 CA LYS A 11 -5.587 -10.887 5.643 1.00 11.91 C ATOM 170 C LYS A 11 -4.230 -10.343 5.329 1.00 10.18 C ATOM 171 O LYS A 11 -4.117 -9.104 5.342 1.00 9.10 O ATOM 172 CB LYS A 11 -6.439 -11.009 4.375 1.00 13.43 C ATOM 173 CG LYS A 11 -5.864 -11.941 3.265 1.00 16.69 C ATOM 174 CD LYS A 11 -6.775 -11.969 1.988 1.00 17.92 C ATOM 175 CE LYS A 11 -6.407 -12.857 0.819 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.315 -12.573 -0.358 1.00 21.93 N ATOM 0 H LYS A 11 -7.117 -9.682 6.354 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.439 -11.888 6.048 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.427 -11.375 4.656 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.576 -10.013 3.953 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.865 -11.603 2.990 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.761 -12.952 3.659 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.777 -12.254 2.310 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -6.839 -10.948 1.612 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.368 -12.686 0.536 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.491 -13.905 1.108 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.076 -13.212 -1.143 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.305 -12.725 -0.077 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.189 -11.587 -0.663 1.00 21.93 H new ATOM 190 N THR A 12 -3.234 -11.227 5.002 1.00 9.63 N ATOM 191 CA THR A 12 -1.955 -10.748 4.482 1.00 9.85 C ATOM 192 C THR A 12 -1.956 -10.727 3.001 1.00 11.66 C ATOM 193 O THR A 12 -2.219 -11.741 2.373 1.00 12.33 O ATOM 194 CB THR A 12 -0.809 -11.724 4.864 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.695 -11.916 6.239 1.00 10.91 O ATOM 196 CG2 THR A 12 0.554 -11.207 4.448 1.00 9.63 C ATOM 0 H THR A 12 -3.308 -12.240 5.093 1.00 9.63 H new ATOM 0 HA THR A 12 -1.809 -9.753 4.902 1.00 9.85 H new ATOM 0 HB THR A 12 -1.078 -12.645 4.347 1.00 10.85 H new ATOM 0 HG1 THR A 12 0.039 -12.539 6.423 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.320 -11.926 4.738 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.576 -11.069 3.367 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.747 -10.253 4.939 1.00 9.63 H new ATOM 204 N ILE A 13 -1.572 -9.602 2.344 1.00 10.42 N ATOM 205 CA ILE A 13 -1.435 -9.645 0.905 1.00 11.84 C ATOM 206 C ILE A 13 0.094 -9.824 0.671 1.00 10.55 C ATOM 207 O ILE A 13 0.885 -9.154 1.342 1.00 11.92 O ATOM 208 CB ILE A 13 -2.013 -8.501 0.077 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.423 -7.986 0.535 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.092 -8.856 -1.428 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.790 -6.682 -0.164 1.00 16.46 C ATOM 0 H ILE A 13 -1.365 -8.704 2.782 1.00 10.42 H new ATOM 0 HA ILE A 13 -2.058 -10.459 0.535 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.303 -7.692 0.248 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.177 -8.742 0.318 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.425 -7.835 1.615 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.509 -8.013 -1.979 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.092 -9.076 -1.803 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.730 -9.729 -1.563 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -4.772 -6.352 0.175 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.048 -5.920 0.075 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.813 -6.841 -1.242 1.00 16.46 H new ATOM 223 N THR A 14 0.602 -10.756 -0.204 1.00 9.39 N ATOM 224 CA THR A 14 2.060 -10.782 -0.497 1.00 9.63 C ATOM 225 C THR A 14 2.363 -10.091 -1.793 1.00 11.20 C ATOM 226 O THR A 14 1.831 -10.576 -2.793 1.00 11.63 O ATOM 227 CB THR A 14 2.610 -12.212 -0.660 1.00 10.38 C ATOM 228 OG1 THR A 14 2.168 -13.056 0.391 1.00 16.30 O ATOM 229 CG2 THR A 14 4.100 -12.201 -0.691 1.00 11.66 C ATOM 0 H THR A 14 0.048 -11.461 -0.691 1.00 9.39 H new ATOM 0 HA THR A 14 2.524 -10.286 0.355 1.00 9.63 H new ATOM 0 HB THR A 14 2.231 -12.602 -1.605 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.531 -13.957 0.261 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.469 -13.220 -0.807 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.442 -11.594 -1.529 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.480 -11.781 0.240 1.00 11.66 H new ATOM 237 N LEU A 15 3.142 -8.983 -1.804 1.00 8.29 N ATOM 238 CA LEU A 15 3.265 -8.259 -3.089 1.00 9.03 C ATOM 239 C LEU A 15 4.623 -8.372 -3.631 1.00 8.59 C ATOM 240 O LEU A 15 5.566 -8.425 -2.867 1.00 7.79 O ATOM 241 CB LEU A 15 3.010 -6.774 -2.946 1.00 11.08 C ATOM 242 CG LEU A 15 1.568 -6.340 -2.620 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.496 -4.820 -2.532 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.455 -6.873 -3.502 1.00 15.27 C ATOM 0 H LEU A 15 3.654 -8.597 -1.011 1.00 8.29 H new ATOM 0 HA LEU A 15 2.522 -8.716 -3.742 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.664 -6.392 -2.162 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.308 -6.288 -3.875 1.00 11.08 H new ATOM 0 HG LEU A 15 1.366 -6.815 -1.660 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.475 -4.517 -2.301 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.165 -4.469 -1.746 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.797 -4.386 -3.485 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.502 -6.485 -3.154 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.623 -6.556 -4.531 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.443 -7.962 -3.455 1.00 15.27 H new ATOM 256 N GLU A 16 4.777 -8.261 -4.920 1.00 11.04 N ATOM 257 CA GLU A 16 6.046 -8.204 -5.568 1.00 11.50 C ATOM 258 C GLU A 16 6.310 -6.778 -6.015 1.00 10.13 C ATOM 259 O GLU A 16 5.496 -6.228 -6.766 1.00 9.83 O ATOM 260 CB GLU A 16 6.086 -9.090 -6.778 1.00 17.22 C ATOM 261 CG GLU A 16 7.403 -9.230 -7.525 1.00 23.33 C ATOM 262 CD GLU A 16 7.333 -10.167 -8.726 1.00 26.99 C ATOM 263 OE1 GLU A 16 6.667 -9.931 -9.770 1.00 28.90 O ATOM 264 OE2 GLU A 16 8.093 -11.166 -8.639 1.00 28.86 O ATOM 0 H GLU A 16 3.990 -8.206 -5.567 1.00 11.04 H new ATOM 0 HA GLU A 16 6.802 -8.543 -4.859 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.770 -10.087 -6.471 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.341 -8.723 -7.484 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.725 -8.245 -7.863 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.164 -9.595 -6.835 1.00 23.33 H new ATOM 271 N VAL A 17 7.405 -6.111 -5.557 1.00 8.99 N ATOM 272 CA VAL A 17 7.617 -4.638 -5.778 1.00 8.85 C ATOM 273 C VAL A 17 9.115 -4.353 -6.032 1.00 8.04 C ATOM 274 O VAL A 17 10.019 -5.069 -5.623 1.00 8.99 O ATOM 275 CB VAL A 17 7.121 -3.828 -4.633 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.608 -3.769 -4.667 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.661 -4.307 -3.215 1.00 10.54 C ATOM 0 H VAL A 17 8.156 -6.561 -5.034 1.00 8.99 H new ATOM 0 HA VAL A 17 7.040 -4.346 -6.655 1.00 8.85 H new ATOM 0 HB VAL A 17 7.527 -2.824 -4.756 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.248 -3.175 -3.827 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.283 -3.311 -5.601 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.203 -4.779 -4.597 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.253 -3.665 -2.434 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.351 -5.337 -3.037 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.749 -4.248 -3.201 1.00 10.54 H new ATOM 287 N GLU A 18 9.457 -3.244 -6.708 1.00 7.29 N ATOM 288 CA GLU A 18 10.752 -2.662 -6.882 1.00 7.08 C ATOM 289 C GLU A 18 10.727 -1.424 -5.875 1.00 6.45 C ATOM 290 O GLU A 18 9.635 -0.945 -5.525 1.00 5.28 O ATOM 291 CB GLU A 18 10.876 -2.042 -8.295 1.00 10.28 C ATOM 292 CG GLU A 18 10.756 -3.063 -9.401 1.00 12.65 C ATOM 293 CD GLU A 18 11.887 -4.124 -9.451 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.074 -3.657 -9.600 1.00 14.33 O ATOM 295 OE2 GLU A 18 11.690 -5.347 -9.348 1.00 18.17 O ATOM 0 H GLU A 18 8.743 -2.694 -7.186 1.00 7.29 H new ATOM 0 HA GLU A 18 11.548 -3.391 -6.730 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.103 -1.284 -8.422 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.837 -1.534 -8.380 1.00 10.28 H new ATOM 0 HG2 GLU A 18 9.801 -3.579 -9.295 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.730 -2.538 -10.356 1.00 12.65 H new ATOM 302 N PRO A 19 11.829 -0.862 -5.520 1.00 7.24 N ATOM 303 CA PRO A 19 11.809 0.237 -4.540 1.00 7.07 C ATOM 304 C PRO A 19 11.284 1.497 -5.167 1.00 6.65 C ATOM 305 O PRO A 19 10.773 2.391 -4.537 1.00 6.37 O ATOM 306 CB PRO A 19 13.298 0.342 -4.146 1.00 7.61 C ATOM 307 CG PRO A 19 13.995 -0.991 -4.497 1.00 8.16 C ATOM 308 CD PRO A 19 13.234 -1.420 -5.734 1.00 7.49 C ATOM 0 HA PRO A 19 11.158 0.071 -3.682 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.772 1.168 -4.676 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.394 0.550 -3.080 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.058 -0.857 -4.697 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.912 -1.721 -3.692 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.688 -1.019 -6.640 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.220 -2.505 -5.837 1.00 7.49 H new ATOM 316 N SER A 20 11.473 1.544 -6.484 1.00 6.80 N ATOM 317 CA SER A 20 11.105 2.512 -7.331 1.00 6.28 C ATOM 318 C SER A 20 9.636 2.469 -7.742 1.00 8.45 C ATOM 319 O SER A 20 9.255 3.340 -8.550 1.00 7.26 O ATOM 320 CB SER A 20 11.924 2.558 -8.622 1.00 8.57 C ATOM 321 OG SER A 20 11.865 1.270 -9.341 1.00 11.13 O ATOM 0 H SER A 20 11.949 0.784 -6.970 1.00 6.80 H new ATOM 0 HA SER A 20 11.293 3.406 -6.736 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.548 3.354 -9.265 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.961 2.800 -8.389 1.00 8.57 H new ATOM 0 HG SER A 20 12.396 1.329 -10.163 1.00 11.13 H new ATOM 327 N ASP A 21 8.853 1.480 -7.249 1.00 7.50 N ATOM 328 CA ASP A 21 7.446 1.456 -7.500 1.00 7.70 C ATOM 329 C ASP A 21 6.841 2.562 -6.701 1.00 7.08 C ATOM 330 O ASP A 21 7.187 2.755 -5.534 1.00 8.11 O ATOM 331 CB ASP A 21 6.855 0.107 -7.080 1.00 11.00 C ATOM 332 CG ASP A 21 7.203 -1.008 -8.045 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.476 -0.722 -9.235 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.094 -2.205 -7.652 1.00 18.03 O ATOM 0 H ASP A 21 9.197 0.705 -6.682 1.00 7.50 H new ATOM 0 HA ASP A 21 7.238 1.589 -8.562 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.219 -0.151 -6.086 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.771 0.196 -7.009 1.00 11.00 H new ATOM 339 N THR A 22 5.933 3.340 -7.367 1.00 5.37 N ATOM 340 CA THR A 22 5.182 4.374 -6.657 1.00 6.01 C ATOM 341 C THR A 22 4.151 3.722 -5.711 1.00 8.01 C ATOM 342 O THR A 22 3.708 2.593 -5.944 1.00 8.11 O ATOM 343 CB THR A 22 4.386 5.470 -7.465 1.00 8.92 C ATOM 344 OG1 THR A 22 3.472 5.051 -8.458 1.00 10.22 O ATOM 345 CG2 THR A 22 5.373 6.520 -8.140 1.00 9.65 C ATOM 0 H THR A 22 5.722 3.261 -8.362 1.00 5.37 H new ATOM 0 HA THR A 22 6.000 4.914 -6.179 1.00 6.01 H new ATOM 0 HB THR A 22 3.770 5.897 -6.673 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.055 5.836 -8.871 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.794 7.262 -8.690 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.960 7.017 -7.367 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.042 6.001 -8.826 1.00 9.65 H new ATOM 353 N ILE A 23 3.700 4.432 -4.640 1.00 8.32 N ATOM 354 CA ILE A 23 2.643 4.012 -3.710 1.00 9.92 C ATOM 355 C ILE A 23 1.343 3.798 -4.480 1.00 10.01 C ATOM 356 O ILE A 23 0.643 2.823 -4.258 1.00 8.71 O ATOM 357 CB ILE A 23 2.467 5.088 -2.564 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.811 5.301 -1.872 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.382 4.641 -1.552 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.435 4.000 -1.201 1.00 12.30 C ATOM 0 H ILE A 23 4.085 5.346 -4.402 1.00 8.32 H new ATOM 0 HA ILE A 23 2.921 3.069 -3.239 1.00 9.92 H new ATOM 0 HB ILE A 23 2.135 6.031 -2.998 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.521 5.691 -2.602 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.690 6.065 -1.104 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.278 5.396 -0.773 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.430 4.520 -2.069 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.674 3.692 -1.101 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.388 4.252 -0.736 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.751 3.618 -0.443 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.594 3.238 -1.964 1.00 12.30 H new ATOM 372 N GLU A 24 1.065 4.638 -5.487 1.00 9.54 N ATOM 373 CA GLU A 24 -0.038 4.444 -6.464 1.00 11.81 C ATOM 374 C GLU A 24 0.028 3.125 -7.180 1.00 11.14 C ATOM 375 O GLU A 24 -0.928 2.391 -7.386 1.00 10.62 O ATOM 376 CB GLU A 24 -0.030 5.638 -7.496 1.00 19.24 C ATOM 377 CG GLU A 24 -1.100 5.486 -8.568 1.00 27.76 C ATOM 378 CD GLU A 24 -1.329 6.786 -9.311 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.309 7.448 -9.708 1.00 34.80 O ATOM 380 OE2 GLU A 24 -2.491 7.259 -9.410 1.00 36.51 O ATOM 0 H GLU A 24 1.604 5.488 -5.656 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.973 4.433 -5.905 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.184 6.576 -6.963 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.950 5.698 -7.970 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.802 4.710 -9.273 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.033 5.159 -8.109 1.00 27.76 H new ATOM 387 N ASN A 25 1.254 2.757 -7.664 1.00 9.43 N ATOM 388 CA ASN A 25 1.508 1.408 -8.291 1.00 10.96 C ATOM 389 C ASN A 25 1.226 0.297 -7.258 1.00 9.68 C ATOM 390 O ASN A 25 0.625 -0.748 -7.539 1.00 9.33 O ATOM 391 CB ASN A 25 2.913 1.205 -8.932 1.00 16.78 C ATOM 392 CG ASN A 25 2.954 1.753 -10.356 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.316 1.091 -11.216 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.429 3.014 -10.557 1.00 24.70 N ATOM 0 H ASN A 25 2.075 3.362 -7.636 1.00 9.43 H new ATOM 0 HA ASN A 25 0.819 1.354 -9.134 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.668 1.705 -8.325 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.162 0.144 -8.940 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.275 3.481 -11.451 1.00 24.70 H new ATOM 0 HD22 ASN A 25 3.939 3.492 -9.814 1.00 24.70 H new ATOM 401 N VAL A 26 1.555 0.412 -5.938 1.00 6.52 N ATOM 402 CA VAL A 26 1.226 -0.547 -4.912 1.00 5.53 C ATOM 403 C VAL A 26 -0.229 -0.883 -4.855 1.00 4.42 C ATOM 404 O VAL A 26 -0.671 -2.026 -4.771 1.00 3.40 O ATOM 405 CB VAL A 26 1.816 -0.218 -3.530 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.454 -1.255 -2.477 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.347 -0.178 -3.680 1.00 8.12 C ATOM 0 H VAL A 26 2.074 1.212 -5.577 1.00 6.52 H new ATOM 0 HA VAL A 26 1.731 -1.460 -5.227 1.00 5.53 H new ATOM 0 HB VAL A 26 1.406 0.736 -3.197 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.896 -0.973 -1.522 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.370 -1.306 -2.374 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.836 -2.230 -2.780 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.801 0.053 -2.716 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.704 -1.148 -4.026 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.622 0.589 -4.404 1.00 8.12 H new ATOM 417 N LYS A 27 -1.081 0.187 -5.118 1.00 2.64 N ATOM 418 CA LYS A 27 -2.482 0.052 -5.059 1.00 4.14 C ATOM 419 C LYS A 27 -3.035 -0.565 -6.310 1.00 5.58 C ATOM 420 O LYS A 27 -4.009 -1.364 -6.291 1.00 4.11 O ATOM 421 CB LYS A 27 -3.099 1.432 -4.765 1.00 3.97 C ATOM 422 CG LYS A 27 -2.662 2.146 -3.538 1.00 7.45 C ATOM 423 CD LYS A 27 -3.400 3.533 -3.317 1.00 9.02 C ATOM 424 CE LYS A 27 -3.075 3.976 -1.891 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.552 5.321 -1.578 1.00 15.47 N ATOM 0 H LYS A 27 -0.759 1.122 -5.366 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.747 -0.632 -4.253 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.893 2.078 -5.618 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.181 1.309 -4.712 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.839 1.507 -2.673 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.587 2.320 -3.591 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.059 4.273 -4.040 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.476 3.426 -3.454 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.518 3.269 -1.189 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.996 3.938 -1.744 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.054 5.679 -0.738 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.368 5.951 -2.385 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.574 5.291 -1.388 1.00 15.47 H new ATOM 439 N ALA A 28 -2.368 -0.502 -7.416 1.00 6.61 N ATOM 440 CA ALA A 28 -2.631 -1.208 -8.647 1.00 7.74 C ATOM 441 C ALA A 28 -2.410 -2.660 -8.536 1.00 9.17 C ATOM 442 O ALA A 28 -3.218 -3.514 -8.953 1.00 11.45 O ATOM 443 CB ALA A 28 -1.902 -0.575 -9.873 1.00 7.68 C ATOM 0 H ALA A 28 -1.547 0.098 -7.497 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.697 -1.087 -8.837 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.136 -1.147 -10.771 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.235 0.455 -10.002 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.825 -0.590 -9.704 1.00 7.68 H new ATOM 449 N LYS A 29 -1.366 -3.040 -7.805 1.00 8.96 N ATOM 450 CA LYS A 29 -1.025 -4.401 -7.454 1.00 7.90 C ATOM 451 C LYS A 29 -1.990 -4.954 -6.513 1.00 6.92 C ATOM 452 O LYS A 29 -2.416 -6.124 -6.643 1.00 6.87 O ATOM 453 CB LYS A 29 0.418 -4.387 -6.860 1.00 10.28 C ATOM 454 CG LYS A 29 1.454 -4.004 -7.941 1.00 14.94 C ATOM 455 CD LYS A 29 2.842 -3.870 -7.262 1.00 19.69 C ATOM 456 CE LYS A 29 3.952 -3.589 -8.276 1.00 22.63 C ATOM 457 NZ LYS A 29 4.609 -4.748 -8.840 1.00 24.98 N ATOM 0 H LYS A 29 -0.704 -2.364 -7.424 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.055 -5.042 -8.335 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.469 -3.678 -6.034 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.658 -5.369 -6.452 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.486 -4.763 -8.722 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.174 -3.066 -8.420 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.810 -3.065 -6.528 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.070 -4.788 -6.720 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.530 -3.003 -9.092 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.707 -2.967 -7.794 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 5.446 -4.445 -9.377 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.902 -5.388 -8.074 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.952 -5.245 -9.474 1.00 24.98 H new ATOM 471 N ILE A 30 -2.450 -4.174 -5.521 1.00 4.57 N ATOM 472 CA ILE A 30 -3.508 -4.542 -4.651 1.00 5.58 C ATOM 473 C ILE A 30 -4.900 -4.720 -5.304 1.00 7.26 C ATOM 474 O ILE A 30 -5.592 -5.659 -4.939 1.00 9.46 O ATOM 475 CB ILE A 30 -3.608 -3.680 -3.415 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.328 -3.857 -2.530 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.863 -3.963 -2.538 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.446 -3.080 -1.198 1.00 2.00 C ATOM 0 H ILE A 30 -2.066 -3.251 -5.321 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.201 -5.543 -4.348 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.699 -2.657 -3.781 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.172 -4.916 -2.322 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.454 -3.508 -3.079 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.858 -3.302 -1.671 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.764 -3.785 -3.125 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.847 -5.000 -2.203 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.540 -3.226 -0.610 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.576 -2.018 -1.407 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.305 -3.447 -0.637 1.00 2.00 H new ATOM 490 N GLN A 31 -5.357 -3.873 -6.218 1.00 7.06 N ATOM 491 CA GLN A 31 -6.600 -3.991 -6.921 1.00 8.67 C ATOM 492 C GLN A 31 -6.717 -5.341 -7.668 1.00 10.90 C ATOM 493 O GLN A 31 -7.717 -6.050 -7.572 1.00 9.63 O ATOM 494 CB GLN A 31 -6.691 -2.848 -7.971 1.00 9.12 C ATOM 495 CG GLN A 31 -7.991 -3.021 -8.795 1.00 10.76 C ATOM 496 CD GLN A 31 -8.207 -1.892 -9.846 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.270 -1.292 -9.825 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.257 -1.620 -10.731 1.00 14.76 N ATOM 0 H GLN A 31 -4.831 -3.044 -6.494 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.405 -3.931 -6.188 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.687 -1.878 -7.473 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.822 -2.872 -8.629 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.964 -3.984 -9.306 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.843 -3.044 -8.116 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.382 -2.143 -10.717 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.402 -0.887 -11.426 1.00 14.76 H new ATOM 507 N ASP A 32 -5.593 -5.790 -8.315 1.00 10.93 N ATOM 508 CA ASP A 32 -5.568 -7.073 -8.940 1.00 14.01 C ATOM 509 C ASP A 32 -5.723 -8.275 -7.924 1.00 14.04 C ATOM 510 O ASP A 32 -6.475 -9.239 -8.081 1.00 13.39 O ATOM 511 CB ASP A 32 -4.326 -7.100 -9.863 1.00 18.01 C ATOM 512 CG ASP A 32 -4.236 -8.386 -10.691 1.00 24.33 C ATOM 513 OD1 ASP A 32 -3.649 -9.397 -10.250 1.00 26.29 O ATOM 514 OD2 ASP A 32 -4.785 -8.444 -11.821 1.00 25.17 O ATOM 0 H ASP A 32 -4.725 -5.260 -8.394 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.450 -7.229 -9.561 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -4.358 -6.242 -10.534 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.425 -6.998 -9.257 1.00 18.01 H new ATOM 519 N LYS A 33 -5.101 -8.107 -6.740 1.00 14.22 N ATOM 520 CA LYS A 33 -5.277 -9.114 -5.715 1.00 14.00 C ATOM 521 C LYS A 33 -6.659 -9.108 -5.104 1.00 12.37 C ATOM 522 O LYS A 33 -7.215 -10.146 -4.929 1.00 12.17 O ATOM 523 CB LYS A 33 -4.204 -8.886 -4.572 1.00 18.62 C ATOM 524 CG LYS A 33 -2.781 -9.138 -5.028 1.00 24.00 C ATOM 525 CD LYS A 33 -2.404 -10.578 -5.278 1.00 27.61 C ATOM 526 CE LYS A 33 -0.887 -10.704 -5.679 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.445 -12.122 -5.736 1.00 30.06 N ATOM 0 H LYS A 33 -4.503 -7.319 -6.491 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.144 -10.083 -6.195 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.285 -7.863 -4.206 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.431 -9.544 -3.733 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.611 -8.576 -5.946 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.104 -8.733 -4.276 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.597 -11.169 -4.382 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.029 -10.988 -6.071 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.728 -10.235 -6.650 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.275 -10.161 -4.959 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.559 -12.162 -6.003 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.573 -12.563 -4.803 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.012 -12.634 -6.442 1.00 30.06 H new ATOM 541 N GLU A 34 -7.214 -7.942 -4.723 1.00 10.11 N ATOM 542 CA GLU A 34 -8.363 -7.836 -3.798 1.00 10.07 C ATOM 543 C GLU A 34 -9.585 -7.173 -4.355 1.00 9.32 C ATOM 544 O GLU A 34 -10.662 -7.190 -3.723 1.00 11.61 O ATOM 545 CB GLU A 34 -8.064 -7.047 -2.484 1.00 14.77 C ATOM 546 CG GLU A 34 -6.974 -7.741 -1.616 1.00 18.75 C ATOM 547 CD GLU A 34 -7.334 -9.161 -1.206 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.388 -9.264 -0.504 1.00 25.19 O ATOM 549 OE2 GLU A 34 -6.608 -10.179 -1.466 1.00 21.95 O ATOM 0 H GLU A 34 -6.876 -7.037 -5.051 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.547 -8.894 -3.610 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.738 -6.038 -2.735 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.981 -6.951 -1.903 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.036 -7.759 -2.171 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.802 -7.146 -0.719 1.00 18.75 H new ATOM 556 N GLY A 35 -9.629 -6.621 -5.567 1.00 7.22 N ATOM 557 CA GLY A 35 -10.891 -6.019 -6.137 1.00 6.29 C ATOM 558 C GLY A 35 -11.287 -4.673 -5.639 1.00 6.93 C ATOM 559 O GLY A 35 -12.429 -4.219 -5.870 1.00 7.41 O ATOM 0 H GLY A 35 -8.824 -6.565 -6.191 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.778 -5.959 -7.219 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.713 -6.707 -5.940 1.00 6.29 H new ATOM 563 N ILE A 36 -10.330 -3.950 -4.995 1.00 5.86 N ATOM 564 CA ILE A 36 -10.578 -2.633 -4.429 1.00 6.07 C ATOM 565 C ILE A 36 -9.843 -1.622 -5.341 1.00 6.36 C ATOM 566 O ILE A 36 -8.627 -1.741 -5.361 1.00 6.18 O ATOM 567 CB ILE A 36 -10.181 -2.631 -2.931 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.782 -3.783 -2.121 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.387 -1.256 -2.303 1.00 7.36 C ATOM 570 CD1 ILE A 36 -10.165 -3.890 -0.690 1.00 9.49 C ATOM 0 H ILE A 36 -9.374 -4.280 -4.864 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.628 -2.341 -4.415 1.00 6.07 H new ATOM 0 HB ILE A 36 -9.110 -2.833 -2.896 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.860 -3.643 -2.039 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.622 -4.720 -2.654 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.099 -1.289 -1.252 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.773 -0.522 -2.825 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.437 -0.973 -2.383 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -10.625 -4.722 -0.157 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -9.091 -4.059 -0.769 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -10.348 -2.964 -0.145 1.00 9.49 H new ATOM 582 N PRO A 37 -10.469 -0.752 -6.106 1.00 8.65 N ATOM 583 CA PRO A 37 -9.773 0.305 -6.795 1.00 9.18 C ATOM 584 C PRO A 37 -8.746 1.041 -5.932 1.00 9.85 C ATOM 585 O PRO A 37 -9.010 1.110 -4.728 1.00 8.51 O ATOM 586 CB PRO A 37 -10.896 1.139 -7.292 1.00 11.42 C ATOM 587 CG PRO A 37 -12.049 0.889 -6.348 1.00 9.27 C ATOM 588 CD PRO A 37 -11.890 -0.618 -6.131 1.00 8.33 C ATOM 0 HA PRO A 37 -9.127 -0.047 -7.599 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -10.623 2.194 -7.304 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.162 0.867 -8.313 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -11.960 1.456 -5.421 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.012 1.148 -6.788 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.350 -0.949 -5.200 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.343 -1.199 -6.935 1.00 8.33 H new ATOM 596 N PRO A 38 -7.643 1.587 -6.410 1.00 8.71 N ATOM 597 CA PRO A 38 -6.781 2.470 -5.604 1.00 9.08 C ATOM 598 C PRO A 38 -7.447 3.556 -4.767 1.00 9.28 C ATOM 599 O PRO A 38 -7.039 3.788 -3.627 1.00 6.50 O ATOM 600 CB PRO A 38 -5.832 3.163 -6.616 1.00 10.31 C ATOM 601 CG PRO A 38 -5.705 2.082 -7.716 1.00 10.81 C ATOM 602 CD PRO A 38 -7.056 1.358 -7.710 1.00 12.00 C ATOM 0 HA PRO A 38 -6.311 1.828 -4.859 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.252 4.092 -7.001 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.868 3.410 -6.171 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.500 2.529 -8.689 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -4.887 1.394 -7.503 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.703 1.740 -8.500 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -6.925 0.292 -7.893 1.00 12.00 H new ATOM 610 N ASP A 39 -8.451 4.214 -5.282 1.00 11.20 N ATOM 611 CA ASP A 39 -9.191 5.317 -4.696 1.00 14.96 C ATOM 612 C ASP A 39 -10.014 4.934 -3.505 1.00 13.99 C ATOM 613 O ASP A 39 -10.524 5.787 -2.778 1.00 13.75 O ATOM 614 CB ASP A 39 -10.135 5.861 -5.708 1.00 24.16 C ATOM 615 CG ASP A 39 -9.339 6.417 -6.888 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.586 5.709 -7.543 1.00 35.55 O ATOM 617 OD2 ASP A 39 -9.502 7.648 -7.120 1.00 34.22 O ATOM 0 H ASP A 39 -8.810 3.975 -6.206 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.441 6.039 -4.375 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.814 5.079 -6.048 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.749 6.646 -5.266 1.00 24.16 H new ATOM 622 N GLN A 40 -10.161 3.627 -3.258 1.00 11.60 N ATOM 623 CA GLN A 40 -10.809 3.067 -2.094 1.00 10.76 C ATOM 624 C GLN A 40 -9.776 2.442 -1.196 1.00 8.01 C ATOM 625 O GLN A 40 -10.109 1.808 -0.237 1.00 8.96 O ATOM 626 CB GLN A 40 -11.967 2.047 -2.400 1.00 11.14 C ATOM 627 CG GLN A 40 -13.085 2.885 -3.046 1.00 14.85 C ATOM 628 CD GLN A 40 -14.290 1.982 -3.329 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.790 2.111 -4.442 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.744 1.155 -2.362 1.00 18.16 N ATOM 0 H GLN A 40 -9.813 2.912 -3.897 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.302 3.902 -1.596 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.629 1.258 -3.071 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.316 1.562 -1.488 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.374 3.701 -2.383 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.729 3.337 -3.972 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.265 1.111 -1.462 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.566 0.575 -2.531 1.00 18.16 H new ATOM 639 N GLN A 41 -8.441 2.632 -1.386 1.00 6.52 N ATOM 640 CA GLN A 41 -7.435 2.040 -0.541 1.00 3.87 C ATOM 641 C GLN A 41 -6.756 3.270 0.028 1.00 4.79 C ATOM 642 O GLN A 41 -6.538 4.251 -0.602 1.00 6.34 O ATOM 643 CB GLN A 41 -6.370 1.244 -1.387 1.00 4.20 C ATOM 644 CG GLN A 41 -6.908 0.060 -2.094 1.00 3.20 C ATOM 645 CD GLN A 41 -5.807 -0.581 -2.999 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.694 -0.818 -2.498 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.219 -0.735 -4.290 1.00 7.13 N ATOM 0 H GLN A 41 -8.060 3.206 -2.138 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.849 1.342 0.187 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.928 1.919 -2.120 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.566 0.922 -0.725 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.265 -0.673 -1.370 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.765 0.350 -2.703 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.175 -0.495 -4.552 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.571 -1.090 -4.993 1.00 7.13 H new ATOM 656 N ARG A 42 -6.438 3.211 1.368 1.00 5.73 N ATOM 657 CA ARG A 42 -5.521 4.019 2.083 1.00 6.97 C ATOM 658 C ARG A 42 -4.419 3.118 2.589 1.00 7.15 C ATOM 659 O ARG A 42 -4.687 2.018 3.088 1.00 7.33 O ATOM 660 CB ARG A 42 -6.201 4.693 3.304 1.00 13.23 C ATOM 661 CG ARG A 42 -5.189 5.639 4.047 1.00 21.27 C ATOM 662 CD ARG A 42 -5.928 6.619 4.941 1.00 26.14 C ATOM 663 NE ARG A 42 -6.428 7.594 3.872 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.442 8.422 4.067 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.048 8.638 5.239 1.00 35.30 N ATOM 666 NH2 ARG A 42 -7.878 9.165 3.065 1.00 36.39 N ATOM 0 H ARG A 42 -6.881 2.524 1.978 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.141 4.800 1.425 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -7.068 5.266 2.974 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.566 3.930 3.991 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.498 5.044 4.644 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -4.591 6.185 3.317 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -6.741 6.151 5.496 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.275 7.096 5.672 1.00 26.14 H new ATOM 0 HE ARG A 42 -5.958 7.606 2.967 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.733 8.144 6.074 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.825 9.296 5.298 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.434 9.098 2.149 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -8.659 9.806 3.207 1.00 36.39 H new ATOM 680 N LEU A 43 -3.157 3.508 2.524 1.00 4.65 N ATOM 681 CA LEU A 43 -2.020 2.739 3.007 1.00 3.51 C ATOM 682 C LEU A 43 -1.206 3.491 4.087 1.00 5.56 C ATOM 683 O LEU A 43 -0.844 4.681 3.927 1.00 4.19 O ATOM 684 CB LEU A 43 -1.126 2.324 1.821 1.00 3.74 C ATOM 685 CG LEU A 43 -1.825 1.228 0.888 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.900 1.141 -0.430 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.048 -0.027 1.631 1.00 6.41 C ATOM 0 H LEU A 43 -2.885 4.403 2.118 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.410 1.844 3.491 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.885 3.204 1.225 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.184 1.928 2.200 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.835 1.486 0.571 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.317 0.407 -1.119 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.866 2.116 -0.915 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.109 0.841 -0.147 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.524 -0.757 0.977 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.092 -0.419 1.978 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.693 0.167 2.488 1.00 6.41 H new ATOM 699 N ILE A 44 -0.973 2.739 5.168 1.00 4.58 N ATOM 700 CA ILE A 44 -0.349 3.225 6.426 1.00 5.55 C ATOM 701 C ILE A 44 0.848 2.343 6.618 1.00 5.46 C ATOM 702 O ILE A 44 0.634 1.145 6.543 1.00 6.04 O ATOM 703 CB ILE A 44 -1.221 3.252 7.731 1.00 6.80 C ATOM 704 CG1 ILE A 44 -1.991 4.549 7.851 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.489 2.893 9.067 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.134 4.701 6.845 1.00 13.90 C ATOM 0 H ILE A 44 -1.215 1.749 5.204 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.140 4.286 6.293 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.918 2.425 7.593 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.398 4.624 8.859 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -1.299 5.381 7.724 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.196 2.947 9.895 1.00 7.39 H new ATOM 0 HG22 ILE A 44 -0.084 1.883 9.000 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.324 3.599 9.238 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.632 5.658 7.002 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.734 4.661 5.832 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.851 3.892 6.984 1.00 13.90 H new ATOM 718 N PHE A 45 2.071 2.902 6.869 1.00 6.75 N ATOM 719 CA PHE A 45 3.266 2.242 7.344 1.00 4.70 C ATOM 720 C PHE A 45 3.709 2.827 8.666 1.00 6.34 C ATOM 721 O PHE A 45 3.902 4.055 8.786 1.00 5.45 O ATOM 722 CB PHE A 45 4.354 2.576 6.320 1.00 5.51 C ATOM 723 CG PHE A 45 5.598 1.799 6.596 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.667 0.440 6.353 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.627 2.374 7.372 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.849 -0.274 6.624 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.802 1.625 7.707 1.00 6.64 C ATOM 728 CZ PHE A 45 7.917 0.269 7.391 1.00 6.84 C ATOM 0 H PHE A 45 2.228 3.899 6.725 1.00 6.75 H new ATOM 0 HA PHE A 45 3.088 1.174 7.468 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.995 2.352 5.315 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.572 3.643 6.350 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.808 -0.077 5.952 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.528 3.392 7.718 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.950 -1.276 6.233 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.617 2.120 8.215 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.760 -0.327 7.708 1.00 6.84 H new ATOM 738 N ALA A 46 3.916 1.984 9.705 1.00 6.53 N ATOM 739 CA ALA A 46 4.424 2.426 11.066 1.00 7.15 C ATOM 740 C ALA A 46 3.844 3.750 11.630 1.00 9.00 C ATOM 741 O ALA A 46 4.525 4.663 12.177 1.00 11.15 O ATOM 742 CB ALA A 46 5.998 2.327 11.155 1.00 8.99 C ATOM 0 H ALA A 46 3.743 0.981 9.645 1.00 6.53 H new ATOM 0 HA ALA A 46 4.004 1.698 11.760 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.328 2.651 12.142 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.308 1.295 10.989 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.446 2.967 10.395 1.00 8.99 H new ATOM 748 N GLY A 47 2.525 3.883 11.570 1.00 9.35 N ATOM 749 CA GLY A 47 1.811 5.019 12.083 1.00 11.68 C ATOM 750 C GLY A 47 1.752 6.178 11.186 1.00 11.14 C ATOM 751 O GLY A 47 1.266 7.256 11.528 1.00 13.93 O ATOM 0 H GLY A 47 1.917 3.179 11.150 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.793 4.711 12.320 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.276 5.328 13.019 1.00 11.68 H new ATOM 755 N LYS A 48 2.310 6.100 9.955 1.00 10.47 N ATOM 756 CA LYS A 48 2.458 7.161 8.989 1.00 8.82 C ATOM 757 C LYS A 48 1.756 6.864 7.755 1.00 7.68 C ATOM 758 O LYS A 48 1.764 5.746 7.282 1.00 6.47 O ATOM 759 CB LYS A 48 3.941 7.373 8.604 1.00 9.74 C ATOM 760 CG LYS A 48 4.897 7.546 9.812 1.00 14.14 C ATOM 761 CD LYS A 48 6.283 7.828 9.283 1.00 16.32 C ATOM 762 CE LYS A 48 7.007 6.764 8.393 1.00 20.04 C ATOM 763 NZ LYS A 48 8.388 7.158 8.224 1.00 23.92 N ATOM 0 H LYS A 48 2.690 5.220 9.607 1.00 10.47 H new ATOM 0 HA LYS A 48 2.046 8.051 9.465 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.275 6.522 8.011 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.016 8.255 7.967 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.560 8.364 10.449 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.901 6.645 10.425 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.229 8.752 8.707 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.925 8.025 10.142 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.950 5.780 8.859 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.516 6.686 7.423 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.879 6.457 7.633 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.429 8.089 7.763 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 8.850 7.212 9.154 1.00 23.92 H new ATOM 777 N GLN A 49 0.993 7.872 7.165 1.00 8.89 N ATOM 778 CA GLN A 49 0.321 7.679 5.886 1.00 7.18 C ATOM 779 C GLN A 49 1.252 7.651 4.703 1.00 8.23 C ATOM 780 O GLN A 49 2.126 8.462 4.604 1.00 9.70 O ATOM 781 CB GLN A 49 -0.719 8.819 5.696 1.00 11.67 C ATOM 782 CG GLN A 49 -2.019 8.577 6.497 1.00 15.82 C ATOM 783 CD GLN A 49 -2.986 9.676 6.143 1.00 20.21 C ATOM 784 OE1 GLN A 49 -3.907 9.464 5.392 1.00 23.23 O ATOM 785 NE2 GLN A 49 -2.828 10.864 6.859 1.00 20.67 N ATOM 0 H GLN A 49 0.854 8.795 7.577 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.154 6.699 5.921 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -0.276 9.765 6.006 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -0.961 8.912 4.637 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.442 7.602 6.254 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.814 8.578 7.568 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.027 10.983 7.479 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -3.514 11.613 6.762 1.00 20.67 H new ATOM 794 N LEU A 50 1.087 6.753 3.751 1.00 6.51 N ATOM 795 CA LEU A 50 1.858 6.647 2.552 1.00 7.41 C ATOM 796 C LEU A 50 1.209 7.420 1.380 1.00 8.27 C ATOM 797 O LEU A 50 0.167 7.034 0.863 1.00 8.34 O ATOM 798 CB LEU A 50 2.121 5.139 2.130 1.00 7.13 C ATOM 799 CG LEU A 50 2.886 4.338 3.108 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.004 2.865 2.647 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.317 4.897 3.353 1.00 9.11 C ATOM 0 H LEU A 50 0.362 6.038 3.809 1.00 6.51 H new ATOM 0 HA LEU A 50 2.822 7.104 2.776 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.160 4.653 1.958 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.656 5.132 1.180 1.00 7.13 H new ATOM 0 HG LEU A 50 2.329 4.396 4.043 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.571 2.297 3.384 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.008 2.434 2.546 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.516 2.825 1.686 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.833 4.270 4.080 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.873 4.898 2.415 1.00 9.11 H new ATOM 0 HD23 LEU A 50 4.249 5.915 3.736 1.00 9.11 H new ATOM 813 N GLU A 51 1.815 8.566 0.967 1.00 9.43 N ATOM 814 CA GLU A 51 1.379 9.451 -0.120 1.00 11.90 C ATOM 815 C GLU A 51 1.544 8.727 -1.518 1.00 11.49 C ATOM 816 O GLU A 51 2.612 8.193 -1.812 1.00 9.88 O ATOM 817 CB GLU A 51 1.958 10.882 0.041 1.00 16.56 C ATOM 818 CG GLU A 51 1.482 11.883 -1.043 1.00 26.06 C ATOM 819 CD GLU A 51 1.787 13.385 -0.791 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.775 13.671 -0.110 1.00 33.44 O ATOM 821 OE2 GLU A 51 1.043 14.247 -1.357 1.00 32.13 O ATOM 0 H GLU A 51 2.666 8.905 1.415 1.00 9.43 H new ATOM 0 HA GLU A 51 0.307 9.642 -0.066 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.680 11.266 1.022 1.00 16.56 H new ATOM 0 HB3 GLU A 51 3.046 10.827 0.017 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.937 11.598 -1.992 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.404 11.770 -1.160 1.00 26.06 H new ATOM 828 N ASP A 52 0.517 8.696 -2.403 1.00 12.71 N ATOM 829 CA ASP A 52 0.516 8.049 -3.682 1.00 16.56 C ATOM 830 C ASP A 52 1.658 8.259 -4.633 1.00 15.83 C ATOM 831 O ASP A 52 2.350 7.296 -5.044 1.00 17.21 O ATOM 832 CB ASP A 52 -0.766 8.395 -4.424 1.00 21.05 C ATOM 833 CG ASP A 52 -1.878 8.062 -3.396 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.241 9.022 -2.638 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.435 6.974 -3.321 1.00 28.37 O ATOM 0 H ASP A 52 -0.371 9.157 -2.205 1.00 12.71 H new ATOM 0 HA ASP A 52 0.620 7.004 -3.390 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.790 9.445 -4.716 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.873 7.808 -5.336 1.00 21.05 H new ATOM 840 N GLY A 53 1.919 9.489 -4.995 1.00 15.00 N ATOM 841 CA GLY A 53 2.942 9.908 -5.958 1.00 11.77 C ATOM 842 C GLY A 53 4.380 9.824 -5.506 1.00 11.10 C ATOM 843 O GLY A 53 5.281 10.078 -6.327 1.00 11.25 O ATOM 0 H GLY A 53 1.402 10.280 -4.612 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.832 9.300 -6.856 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.736 10.939 -6.245 1.00 11.77 H new ATOM 847 N ARG A 54 4.744 9.374 -4.267 1.00 8.53 N ATOM 848 CA ARG A 54 6.038 9.026 -3.869 1.00 9.05 C ATOM 849 C ARG A 54 6.333 7.557 -4.159 1.00 8.96 C ATOM 850 O ARG A 54 5.474 6.784 -4.510 1.00 11.60 O ATOM 851 CB ARG A 54 6.243 9.314 -2.323 1.00 7.97 C ATOM 852 CG ARG A 54 5.720 10.650 -1.733 1.00 9.62 C ATOM 853 CD ARG A 54 6.191 10.905 -0.363 1.00 12.20 C ATOM 854 NE ARG A 54 5.340 12.029 0.117 1.00 18.23 N ATOM 855 CZ ARG A 54 5.489 12.526 1.363 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.515 12.123 2.174 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.585 13.367 1.860 1.00 23.38 N ATOM 0 H ARG A 54 4.063 9.257 -3.517 1.00 8.53 H new ATOM 0 HA ARG A 54 6.732 9.638 -4.445 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.769 8.502 -1.771 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.312 9.259 -2.116 1.00 7.97 H new ATOM 0 HG2 ARG A 54 6.035 11.471 -2.377 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.630 10.640 -1.739 1.00 9.62 H new ATOM 0 HD2 ARG A 54 6.077 10.023 0.267 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.248 11.172 -0.349 1.00 12.20 H new ATOM 0 HE ARG A 54 4.636 12.428 -0.504 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.188 11.433 1.840 1.00 25.50 H new ATOM 0 HH12 ARG A 54 6.607 12.513 3.112 1.00 25.50 H new ATOM 0 HH21 ARG A 54 3.777 13.637 1.299 1.00 23.38 H new ATOM 0 HH22 ARG A 54 4.700 13.741 2.802 1.00 23.38 H new ATOM 871 N THR A 55 7.583 7.078 -4.018 1.00 9.05 N ATOM 872 CA THR A 55 8.032 5.705 -4.174 1.00 9.03 C ATOM 873 C THR A 55 8.487 5.082 -2.864 1.00 8.15 C ATOM 874 O THR A 55 8.821 5.687 -1.851 1.00 5.91 O ATOM 875 CB THR A 55 9.230 5.602 -5.117 1.00 11.15 C ATOM 876 OG1 THR A 55 10.332 6.365 -4.684 1.00 11.95 O ATOM 877 CG2 THR A 55 8.770 6.121 -6.500 1.00 11.71 C ATOM 0 H THR A 55 8.355 7.698 -3.773 1.00 9.05 H new ATOM 0 HA THR A 55 7.163 5.180 -4.569 1.00 9.03 H new ATOM 0 HB THR A 55 9.559 4.563 -5.151 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.072 7.308 -4.618 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.600 6.064 -7.204 1.00 11.71 H new ATOM 0 HG22 THR A 55 7.944 5.509 -6.862 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.442 7.156 -6.409 1.00 11.71 H new ATOM 885 N LEU A 56 8.573 3.693 -2.838 1.00 6.91 N ATOM 886 CA LEU A 56 8.883 2.954 -1.682 1.00 8.29 C ATOM 887 C LEU A 56 10.265 3.343 -1.073 1.00 8.05 C ATOM 888 O LEU A 56 10.452 3.301 0.173 1.00 10.17 O ATOM 889 CB LEU A 56 8.718 1.448 -1.930 1.00 6.60 C ATOM 890 CG LEU A 56 7.258 1.002 -1.917 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.194 -0.435 -2.495 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.818 0.985 -0.395 1.00 8.64 C ATOM 0 H LEU A 56 8.416 3.112 -3.662 1.00 6.91 H new ATOM 0 HA LEU A 56 8.159 3.222 -0.913 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.163 1.192 -2.892 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.268 0.897 -1.168 1.00 6.60 H new ATOM 0 HG LEU A 56 6.613 1.656 -2.504 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.160 -0.780 -2.498 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.579 -0.435 -3.515 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.798 -1.102 -1.879 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.777 0.672 -0.321 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.447 0.287 0.158 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.927 1.984 0.027 1.00 8.64 H new ATOM 904 N SER A 57 11.192 3.637 -1.979 1.00 8.92 N ATOM 905 CA SER A 57 12.477 4.262 -1.662 1.00 9.00 C ATOM 906 C SER A 57 12.474 5.610 -0.876 1.00 9.44 C ATOM 907 O SER A 57 13.322 5.851 0.011 1.00 10.91 O ATOM 908 CB SER A 57 13.420 4.328 -2.857 1.00 10.32 C ATOM 909 OG SER A 57 12.926 5.137 -3.903 1.00 13.59 O ATOM 0 H SER A 57 11.072 3.445 -2.973 1.00 8.92 H new ATOM 0 HA SER A 57 12.862 3.554 -0.929 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.385 4.715 -2.531 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.591 3.320 -3.234 1.00 10.32 H new ATOM 0 HG SER A 57 11.972 5.311 -3.760 1.00 13.59 H new ATOM 915 N ASP A 58 11.505 6.493 -1.188 1.00 9.11 N ATOM 916 CA ASP A 58 11.188 7.704 -0.534 1.00 7.91 C ATOM 917 C ASP A 58 10.666 7.522 0.851 1.00 9.12 C ATOM 918 O ASP A 58 10.674 8.402 1.697 1.00 8.61 O ATOM 919 CB ASP A 58 10.156 8.559 -1.272 1.00 8.41 C ATOM 920 CG ASP A 58 10.585 8.988 -2.674 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.555 9.738 -2.860 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.829 8.602 -3.602 1.00 11.70 O ATOM 0 H ASP A 58 10.888 6.328 -1.983 1.00 9.11 H new ATOM 0 HA ASP A 58 12.153 8.211 -0.514 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.223 8.000 -1.345 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.948 9.450 -0.679 1.00 8.41 H new ATOM 927 N TYR A 59 10.218 6.295 1.209 1.00 7.97 N ATOM 928 CA TYR A 59 9.800 5.869 2.473 1.00 8.45 C ATOM 929 C TYR A 59 10.722 4.871 3.155 1.00 10.98 C ATOM 930 O TYR A 59 10.401 4.471 4.277 1.00 12.95 O ATOM 931 CB TYR A 59 8.360 5.301 2.312 1.00 7.94 C ATOM 932 CG TYR A 59 7.389 6.413 2.254 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.244 7.268 3.360 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.490 6.475 1.179 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.270 8.251 3.350 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.492 7.431 1.103 1.00 6.52 C ATOM 937 CZ TYR A 59 5.441 8.375 2.191 1.00 6.76 C ATOM 938 OH TYR A 59 4.373 9.328 2.241 1.00 7.63 O ATOM 0 H TYR A 59 10.152 5.544 0.522 1.00 7.97 H new ATOM 0 HA TYR A 59 9.824 6.728 3.143 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.295 4.701 1.404 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.123 4.642 3.147 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.892 7.158 4.217 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.580 5.751 0.382 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.139 8.909 4.197 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.794 7.467 0.279 1.00 6.52 H new ATOM 0 HH TYR A 59 4.623 10.069 2.831 1.00 7.63 H new ATOM 948 N ASN A 60 11.818 4.371 2.519 1.00 12.38 N ATOM 949 CA ASN A 60 12.908 3.688 3.128 1.00 13.94 C ATOM 950 C ASN A 60 12.497 2.334 3.469 1.00 14.16 C ATOM 951 O ASN A 60 13.003 1.669 4.397 1.00 14.26 O ATOM 952 CB ASN A 60 13.657 4.301 4.286 1.00 19.23 C ATOM 953 CG ASN A 60 14.247 5.666 3.769 1.00 22.65 C ATOM 954 OD1 ASN A 60 15.366 5.578 3.198 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.633 6.837 3.947 1.00 24.09 N ATOM 0 H ASN A 60 11.935 4.459 1.509 1.00 12.38 H new ATOM 0 HA ASN A 60 13.663 3.748 2.344 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.993 4.463 5.135 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.453 3.639 4.626 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.070 7.697 3.616 1.00 24.09 H new ATOM 0 HD22 ASN A 60 12.727 6.872 4.414 1.00 24.09 H new ATOM 962 N ILE A 61 11.439 1.783 2.813 1.00 11.08 N ATOM 963 CA ILE A 61 10.788 0.508 3.072 1.00 11.78 C ATOM 964 C ILE A 61 11.563 -0.616 2.361 1.00 13.74 C ATOM 965 O ILE A 61 11.647 -0.629 1.124 1.00 14.60 O ATOM 966 CB ILE A 61 9.313 0.494 2.718 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.656 1.501 3.727 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.727 -0.977 2.772 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.089 1.579 3.457 1.00 11.42 C ATOM 0 H ILE A 61 11.000 2.272 2.033 1.00 11.08 H new ATOM 0 HA ILE A 61 10.814 0.339 4.149 1.00 11.78 H new ATOM 0 HB ILE A 61 9.106 0.806 1.694 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.843 1.180 4.752 1.00 11.56 H new ATOM 0 HG13 ILE A 61 9.104 2.488 3.615 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.668 -0.957 2.514 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.262 -1.608 2.062 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.848 -1.380 3.778 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.633 2.278 4.158 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.912 1.920 2.437 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.647 0.592 3.591 1.00 11.42 H new ATOM 981 N GLN A 62 12.089 -1.608 3.130 1.00 13.97 N ATOM 982 CA GLN A 62 12.838 -2.802 2.738 1.00 15.52 C ATOM 983 C GLN A 62 11.932 -4.062 2.637 1.00 13.94 C ATOM 984 O GLN A 62 10.733 -4.071 2.921 1.00 12.15 O ATOM 985 CB GLN A 62 13.902 -3.146 3.776 1.00 19.53 C ATOM 986 CG GLN A 62 14.739 -1.935 4.241 1.00 26.38 C ATOM 987 CD GLN A 62 15.420 -1.147 3.081 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.562 -1.457 1.897 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.920 0.075 3.568 1.00 32.71 N ATOM 0 H GLN A 62 11.979 -1.573 4.143 1.00 13.97 H new ATOM 0 HA GLN A 62 13.274 -2.561 1.768 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.417 -3.594 4.643 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.571 -3.899 3.360 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.095 -1.255 4.799 1.00 26.38 H new ATOM 0 HG3 GLN A 62 15.509 -2.282 4.930 1.00 26.38 H new ATOM 0 HE21 GLN A 62 15.797 0.321 4.550 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.406 0.714 2.939 1.00 32.71 H new ATOM 998 N LYS A 63 12.493 -5.162 2.147 1.00 11.73 N ATOM 999 CA LYS A 63 11.901 -6.430 1.989 1.00 11.97 C ATOM 1000 C LYS A 63 11.215 -7.023 3.202 1.00 10.41 C ATOM 1001 O LYS A 63 11.715 -6.998 4.330 1.00 9.59 O ATOM 1002 CB LYS A 63 12.771 -7.528 1.408 1.00 13.73 C ATOM 1003 CG LYS A 63 13.989 -8.079 2.314 1.00 16.98 C ATOM 1004 CD LYS A 63 14.952 -8.855 1.400 1.00 20.19 C ATOM 1005 CE LYS A 63 16.111 -9.590 2.108 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.881 -10.462 1.123 1.00 25.97 N ATOM 0 H LYS A 63 13.462 -5.158 1.830 1.00 11.73 H new ATOM 0 HA LYS A 63 11.152 -6.132 1.255 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.127 -8.372 1.163 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.189 -7.163 0.470 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.508 -7.252 2.798 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.612 -8.726 3.106 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.375 -9.587 0.835 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.377 -8.158 0.678 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.785 -8.863 2.562 1.00 23.42 H new ATOM 0 HE3 LYS A 63 15.717 -10.207 2.916 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.655 -10.947 1.620 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.239 -11.168 0.709 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.274 -9.867 0.366 1.00 25.97 H new ATOM 1020 N GLU A 64 10.008 -7.630 2.994 1.00 10.04 N ATOM 1021 CA GLU A 64 9.173 -8.363 3.953 1.00 10.94 C ATOM 1022 C GLU A 64 8.599 -7.517 5.060 1.00 9.74 C ATOM 1023 O GLU A 64 7.969 -7.908 6.007 1.00 9.42 O ATOM 1024 CB GLU A 64 9.917 -9.645 4.419 1.00 18.31 C ATOM 1025 CG GLU A 64 10.041 -10.761 3.318 1.00 24.16 C ATOM 1026 CD GLU A 64 10.642 -12.031 3.867 1.00 29.00 C ATOM 1027 OE1 GLU A 64 10.049 -12.739 4.753 1.00 31.72 O ATOM 1028 OE2 GLU A 64 11.722 -12.382 3.359 1.00 32.61 O ATOM 0 H GLU A 64 9.573 -7.608 2.072 1.00 10.04 H new ATOM 0 HA GLU A 64 8.268 -8.683 3.436 1.00 10.94 H new ATOM 0 HB2 GLU A 64 10.917 -9.369 4.753 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.396 -10.059 5.282 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.055 -10.975 2.906 1.00 24.16 H new ATOM 0 HG3 GLU A 64 10.657 -10.394 2.497 1.00 24.16 H new ATOM 1035 N SER A 65 8.735 -6.193 4.907 1.00 6.85 N ATOM 1036 CA SER A 65 8.030 -5.161 5.687 1.00 6.90 C ATOM 1037 C SER A 65 6.533 -5.153 5.511 1.00 4.72 C ATOM 1038 O SER A 65 5.981 -5.592 4.527 1.00 3.91 O ATOM 1039 CB SER A 65 8.483 -3.774 5.255 1.00 7.28 C ATOM 1040 OG SER A 65 9.862 -3.681 5.525 1.00 10.56 O ATOM 0 H SER A 65 9.363 -5.793 4.210 1.00 6.85 H new ATOM 0 HA SER A 65 8.271 -5.402 6.722 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.288 -3.619 4.194 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.933 -3.004 5.796 1.00 7.28 H new ATOM 0 HG SER A 65 10.367 -3.799 4.693 1.00 10.56 H new ATOM 1046 N THR A 66 5.851 -4.683 6.520 1.00 4.48 N ATOM 1047 CA THR A 66 4.372 -4.751 6.640 1.00 3.80 C ATOM 1048 C THR A 66 3.879 -3.339 6.488 1.00 4.60 C ATOM 1049 O THR A 66 4.302 -2.430 7.150 1.00 5.33 O ATOM 1050 CB THR A 66 3.838 -5.276 7.954 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.372 -6.579 8.060 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.278 -5.317 7.988 1.00 3.40 C ATOM 0 H THR A 66 6.296 -4.225 7.316 1.00 4.48 H new ATOM 0 HA THR A 66 4.025 -5.454 5.883 1.00 3.80 H new ATOM 0 HB THR A 66 4.126 -4.630 8.783 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.069 -6.990 8.897 1.00 2.15 H new ATOM 0 HG21 THR A 66 1.945 -5.701 8.952 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.884 -4.311 7.843 1.00 3.40 H new ATOM 0 HG23 THR A 66 1.914 -5.967 7.193 1.00 3.40 H new ATOM 1060 N LEU A 67 2.918 -3.171 5.566 1.00 4.17 N ATOM 1061 CA LEU A 67 2.215 -1.951 5.235 1.00 3.85 C ATOM 1062 C LEU A 67 0.791 -2.314 5.611 1.00 3.80 C ATOM 1063 O LEU A 67 0.460 -3.460 5.550 1.00 5.54 O ATOM 1064 CB LEU A 67 2.294 -1.523 3.730 1.00 7.18 C ATOM 1065 CG LEU A 67 3.630 -1.026 3.266 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.868 -2.072 3.366 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.522 -0.461 1.844 1.00 11.66 C ATOM 0 H LEU A 67 2.598 -3.954 4.996 1.00 4.17 H new ATOM 0 HA LEU A 67 2.643 -1.090 5.749 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.010 -2.376 3.113 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.555 -0.742 3.554 1.00 7.18 H new ATOM 0 HG LEU A 67 3.886 -0.244 3.981 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.778 -1.595 3.001 1.00 8.12 H new ATOM 0 HD12 LEU A 67 5.007 -2.373 4.404 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.651 -2.951 2.760 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.499 -0.104 1.519 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.178 -1.243 1.167 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.812 0.366 1.834 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.081 -1.328 5.954 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.404 -1.578 6.431 1.00 4.17 C ATOM 1081 C HIS A 68 -2.328 -1.089 5.441 1.00 5.32 C ATOM 1082 O HIS A 68 -2.154 0.041 4.899 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.661 -0.846 7.756 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.619 -1.277 8.813 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.670 -0.835 8.803 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.742 -2.189 9.803 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.324 -1.545 9.760 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.505 -2.352 10.423 1.00 16.30 N ATOM 0 H HIS A 68 0.150 -0.336 5.894 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.530 -2.647 6.602 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.609 0.232 7.601 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.666 -1.068 8.114 1.00 5.57 H new ATOM 0 HD1 HIS A 68 1.065 -0.115 8.198 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.651 -2.707 10.072 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.383 -1.462 9.957 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.431 -1.876 5.153 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.413 -1.516 4.152 1.00 3.97 C ATOM 1098 C LEU A 69 -5.648 -1.010 4.987 1.00 5.07 C ATOM 1099 O LEU A 69 -6.170 -1.718 5.797 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.841 -2.590 3.175 1.00 6.08 C ATOM 1101 CG LEU A 69 -6.018 -2.246 2.180 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.671 -1.041 1.299 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.416 -3.481 1.385 1.00 9.96 C ATOM 0 H LEU A 69 -3.627 -2.759 5.624 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.963 -0.780 3.486 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.971 -2.871 2.582 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -5.133 -3.470 3.749 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.894 -1.946 2.756 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.502 -0.831 0.626 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.486 -0.171 1.929 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.778 -1.263 0.715 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.228 -3.229 0.703 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.559 -3.837 0.813 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.746 -4.263 2.069 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.051 0.249 4.811 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.230 0.842 5.450 1.00 6.26 C ATOM 1117 C VAL A 70 -8.108 1.208 4.222 1.00 9.22 C ATOM 1118 O VAL A 70 -7.649 1.554 3.153 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.935 2.097 6.259 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.186 2.680 6.939 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.848 1.715 7.383 1.00 8.54 C ATOM 0 H VAL A 70 -5.555 0.902 4.205 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.680 0.160 6.172 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.564 2.862 5.577 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.912 3.573 7.501 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.924 2.941 6.181 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.609 1.940 7.618 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.616 2.597 7.980 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.251 0.935 8.029 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.939 1.353 6.902 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.423 0.992 4.353 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.324 1.375 3.269 1.00 16.06 C ATOM 1133 C LEU A 71 -10.699 2.816 3.279 1.00 18.09 C ATOM 1134 O LEU A 71 -10.861 3.386 4.390 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.382 0.291 3.077 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.809 -1.162 2.997 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.924 -2.082 2.870 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.815 -1.328 1.881 1.00 19.57 C ATOM 0 H LEU A 71 -9.870 0.570 5.167 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.816 1.382 2.304 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.093 0.344 3.902 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.938 0.500 2.163 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.254 -1.378 3.910 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.548 -3.104 2.812 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.577 -1.984 3.737 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.486 -1.850 1.965 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.448 -2.354 1.870 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.296 -1.104 0.929 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.979 -0.646 2.034 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.732 3.464 2.057 1.00 21.47 N ATOM 1151 CA ARG A 72 -10.949 4.850 1.936 1.00 25.83 C ATOM 1152 C ARG A 72 -12.359 5.156 1.419 1.00 27.74 C ATOM 1153 O ARG A 72 -12.798 4.600 0.417 1.00 30.65 O ATOM 1154 CB ARG A 72 -9.786 5.357 1.037 1.00 28.49 C ATOM 1155 CG ARG A 72 -9.701 6.821 0.713 1.00 31.79 C ATOM 1156 CD ARG A 72 -8.407 7.244 -0.150 1.00 34.05 C ATOM 1157 NE ARG A 72 -8.408 8.679 -0.610 1.00 35.08 N ATOM 1158 CZ ARG A 72 -7.400 9.356 -1.211 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -6.480 8.699 -1.844 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -7.453 10.700 -1.306 1.00 35.02 N ATOM 0 H ARG A 72 -10.602 2.987 1.165 1.00 21.47 H new ATOM 0 HA ARG A 72 -10.928 5.377 2.890 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -8.850 5.072 1.518 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -9.839 4.814 0.094 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -10.597 7.111 0.165 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -9.700 7.386 1.645 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -7.513 7.067 0.448 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -8.340 6.595 -1.023 1.00 34.05 H new ATOM 0 HE ARG A 72 -9.269 9.202 -0.450 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -6.518 7.681 -1.887 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -5.717 9.200 -2.300 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -8.252 11.207 -0.925 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -6.694 11.210 -1.758 1.00 35.02 H new ATOM 1174 N LEU A 73 -12.989 6.147 2.049 1.00 28.93 N ATOM 1175 CA LEU A 73 -14.240 6.703 1.621 1.00 30.76 C ATOM 1176 C LEU A 73 -13.965 8.120 1.050 1.00 32.18 C ATOM 1177 O LEU A 73 -12.876 8.683 1.116 1.00 32.31 O ATOM 1178 CB LEU A 73 -15.176 6.829 2.787 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.452 5.483 3.603 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -16.405 5.692 4.819 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -15.988 4.343 2.710 1.00 29.11 C ATOM 0 H LEU A 73 -12.620 6.586 2.892 1.00 28.93 H new ATOM 0 HA LEU A 73 -14.692 6.056 0.869 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -14.773 7.573 3.474 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -16.129 7.214 2.424 1.00 30.53 H new ATOM 0 HG LEU A 73 -14.476 5.187 3.987 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -16.553 4.742 5.332 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -15.963 6.412 5.508 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -17.366 6.069 4.468 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -16.157 3.454 3.317 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -16.926 4.652 2.250 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.259 4.117 1.932 1.00 29.11 H new ATOM 1193 N ARG A 74 -15.020 8.697 0.499 1.00 33.82 N ATOM 1194 CA ARG A 74 -14.864 9.878 -0.417 1.00 35.33 C ATOM 1195 C ARG A 74 -14.789 11.224 0.296 1.00 36.22 C ATOM 1196 O ARG A 74 -14.562 12.293 -0.253 1.00 36.70 O ATOM 1197 CB ARG A 74 -16.011 9.959 -1.474 1.00 36.91 C ATOM 1198 CG ARG A 74 -15.906 8.931 -2.598 1.00 38.62 C ATOM 1199 CD ARG A 74 -14.813 9.268 -3.605 1.00 39.75 C ATOM 1200 NE ARG A 74 -14.690 8.056 -4.583 1.00 41.13 N ATOM 1201 CZ ARG A 74 -13.929 8.103 -5.670 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -13.217 9.181 -6.062 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -13.774 7.005 -6.387 1.00 41.93 N ATOM 0 H ARG A 74 -15.983 8.396 0.648 1.00 33.82 H new ATOM 0 HA ARG A 74 -13.905 9.698 -0.903 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -16.967 9.828 -0.966 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -16.016 10.958 -1.911 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -15.708 7.949 -2.169 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -16.863 8.866 -3.115 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -15.061 10.178 -4.151 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -13.866 9.449 -3.097 1.00 39.75 H new ATOM 0 HE ARG A 74 -15.210 7.202 -4.380 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -13.242 10.037 -5.508 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -12.654 9.139 -6.912 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -14.235 6.141 -6.102 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -13.193 7.021 -7.225 1.00 41.93 H new ATOM 1217 N GLY A 75 -14.855 11.220 1.668 1.00 36.31 N ATOM 1218 CA GLY A 75 -14.821 12.464 2.425 1.00 36.07 C ATOM 1219 C GLY A 75 -13.342 12.725 2.859 1.00 36.16 C ATOM 1220 O GLY A 75 -12.949 13.899 3.003 1.00 36.26 O ATOM 0 H GLY A 75 -14.930 10.377 2.237 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -15.191 13.290 1.818 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -15.468 12.396 3.299 1.00 36.07 H new ATOM 1224 N GLY A 76 -12.522 11.678 3.172 1.00 36.05 N ATOM 1225 CA GLY A 76 -11.223 11.827 3.699 1.00 36.19 C ATOM 1226 C GLY A 76 -10.618 10.464 4.086 1.00 36.20 C ATOM 1227 O GLY A 76 -10.566 9.518 3.261 1.00 0.00 O ATOM 1228 OXT GLY A 76 -10.098 10.408 5.198 1.00 0.00 O ATOM 0 H GLY A 76 -12.797 10.704 3.044 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -10.584 12.316 2.964 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -11.255 12.475 4.575 1.00 36.19 H new TER 1232 GLY A 76