USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 25 ASN : amide:sc= 0.889 K(o=1.9,f=-2.7) USER MOD Set 1.2: A 29 LYS NZ :NH3+ -109:sc= 0.986 (180deg=0) USER MOD Set 2.1: A 7 THR OG1 : rot -140:sc= 1.68 USER MOD Set 2.2: A 9 THR OG1 : rot -28:sc= 1.3 USER MOD Single : A 1 MET CE :methyl 175:sc= -0.0727 (180deg=-0.102) USER MOD Single : A 1 MET N :NH3+ 157:sc= 1.26 (180deg=1.15) USER MOD Single : A 2 GLN : amide:sc=-0.00989 X(o=-0.0099,f=-0.0086) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -154:sc= 1.3 (180deg=0.603) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.034 USER MOD Single : A 27 LYS NZ :NH3+ 178:sc= 1.27 (180deg=1.18) USER MOD Single : A 31 GLN : amide:sc= -0.0907 K(o=-0.091,f=-0.64) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.2 X(o=-0.2,f=-0.6) USER MOD Single : A 41 GLN : amide:sc= -0.165 K(o=-0.16,f=-3.2!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0.0737 K(o=0.074,f=-0.82) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.0191 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 30:sc= 0.881 USER MOD Single : A 60 ASN : amide:sc= -0.0905 X(o=-0.091,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 77:sc= 0.396 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.327 K(o=-0.33,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.575 -4.464 -4.299 1.00 0.78 N ATOM 2 CA MET A 1 12.429 -4.965 -2.915 1.00 0.70 C ATOM 3 C MET A 1 11.032 -5.451 -2.734 1.00 0.62 C ATOM 4 O MET A 1 10.068 -5.039 -3.377 1.00 0.68 O ATOM 5 CB MET A 1 12.924 -3.897 -1.925 1.00 0.75 C ATOM 6 CG MET A 1 11.911 -2.791 -1.618 1.00 0.79 C ATOM 7 SD MET A 1 12.541 -1.254 -0.879 1.00 1.10 S ATOM 8 CE MET A 1 10.933 -0.738 -0.211 1.00 0.84 C ATOM 0 H1 MET A 1 13.365 -3.789 -4.342 1.00 0.78 H new ATOM 0 H2 MET A 1 12.766 -5.262 -4.939 1.00 0.78 H new ATOM 0 H3 MET A 1 11.697 -3.989 -4.591 1.00 0.78 H new ATOM 0 HA MET A 1 13.061 -5.829 -2.707 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.201 -4.387 -0.991 1.00 0.75 H new ATOM 0 HB3 MET A 1 13.829 -3.441 -2.326 1.00 0.75 H new ATOM 0 HG2 MET A 1 11.403 -2.533 -2.547 1.00 0.79 H new ATOM 0 HG3 MET A 1 11.158 -3.202 -0.946 1.00 0.79 H new ATOM 0 HE1 MET A 1 11.060 0.166 0.385 1.00 0.84 H new ATOM 0 HE2 MET A 1 10.245 -0.537 -1.032 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.528 -1.532 0.416 1.00 0.84 H new ATOM 20 N GLN A 2 10.847 -6.309 -1.715 1.00 0.59 N ATOM 21 CA GLN A 2 9.565 -6.915 -1.526 1.00 0.56 C ATOM 22 C GLN A 2 8.899 -6.250 -0.372 1.00 0.50 C ATOM 23 O GLN A 2 9.561 -6.037 0.643 1.00 0.60 O ATOM 24 CB GLN A 2 9.673 -8.431 -1.291 1.00 0.71 C ATOM 25 CG GLN A 2 8.325 -9.147 -1.186 1.00 1.15 C ATOM 26 CD GLN A 2 8.705 -10.616 -1.308 1.00 1.30 C ATOM 27 OE1 GLN A 2 8.972 -11.332 -0.345 1.00 1.87 O ATOM 28 NE2 GLN A 2 8.722 -11.071 -2.589 1.00 1.72 N ATOM 0 H GLN A 2 11.562 -6.578 -1.039 1.00 0.59 H new ATOM 0 HA GLN A 2 8.974 -6.783 -2.432 1.00 0.56 H new ATOM 0 HB2 GLN A 2 10.244 -8.874 -2.107 1.00 0.71 H new ATOM 0 HB3 GLN A 2 10.237 -8.606 -0.375 1.00 0.71 H new ATOM 0 HG2 GLN A 2 7.829 -8.936 -0.239 1.00 1.15 H new ATOM 0 HG3 GLN A 2 7.642 -8.840 -1.978 1.00 1.15 H new ATOM 0 HE21 GLN A 2 8.493 -10.440 -3.357 1.00 1.72 H new ATOM 0 HE22 GLN A 2 8.963 -12.043 -2.782 1.00 1.72 H new ATOM 37 N ILE A 3 7.623 -5.858 -0.540 1.00 0.44 N ATOM 38 CA ILE A 3 6.794 -5.292 0.479 1.00 0.42 C ATOM 39 C ILE A 3 5.530 -6.081 0.519 1.00 0.40 C ATOM 40 O ILE A 3 5.033 -6.699 -0.421 1.00 0.50 O ATOM 41 CB ILE A 3 6.508 -3.827 0.332 1.00 0.48 C ATOM 42 CG1 ILE A 3 5.499 -3.392 -0.745 1.00 0.55 C ATOM 43 CG2 ILE A 3 7.826 -3.035 0.374 1.00 0.61 C ATOM 44 CD1 ILE A 3 4.828 -2.023 -0.662 1.00 0.72 C ATOM 0 H ILE A 3 7.144 -5.941 -1.437 1.00 0.44 H new ATOM 0 HA ILE A 3 7.344 -5.354 1.418 1.00 0.42 H new ATOM 0 HB ILE A 3 5.913 -3.555 1.204 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.010 -3.443 -1.706 1.00 0.55 H new ATOM 0 HG13 ILE A 3 4.706 -4.140 -0.766 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.615 -1.971 0.267 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.326 -3.212 1.326 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.472 -3.360 -0.441 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.151 -1.898 -1.507 1.00 0.72 H new ATOM 0 HD12 ILE A 3 4.264 -1.950 0.268 1.00 0.72 H new ATOM 0 HD13 ILE A 3 5.589 -1.243 -0.687 1.00 0.72 H new ATOM 56 N PHE A 4 5.066 -6.288 1.764 1.00 0.37 N ATOM 57 CA PHE A 4 3.874 -7.047 1.980 1.00 0.38 C ATOM 58 C PHE A 4 2.709 -6.159 2.254 1.00 0.39 C ATOM 59 O PHE A 4 2.822 -5.165 2.970 1.00 0.60 O ATOM 60 CB PHE A 4 4.140 -7.945 3.200 1.00 0.45 C ATOM 61 CG PHE A 4 5.362 -8.779 3.024 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.462 -9.775 2.082 1.00 1.16 C ATOM 63 CD2 PHE A 4 6.390 -8.707 3.934 1.00 1.30 C ATOM 64 CE1 PHE A 4 6.600 -10.543 1.987 1.00 1.23 C ATOM 65 CE2 PHE A 4 7.476 -9.550 3.939 1.00 1.40 C ATOM 66 CZ PHE A 4 7.596 -10.479 2.932 1.00 0.85 C ATOM 0 H PHE A 4 5.510 -5.935 2.612 1.00 0.37 H new ATOM 0 HA PHE A 4 3.632 -7.631 1.092 1.00 0.38 H new ATOM 0 HB2 PHE A 4 4.250 -7.325 4.090 1.00 0.45 H new ATOM 0 HB3 PHE A 4 3.280 -8.593 3.367 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.638 -9.957 1.408 1.00 1.16 H new ATOM 0 HD2 PHE A 4 6.341 -7.940 4.693 1.00 1.30 H new ATOM 0 HE1 PHE A 4 6.713 -11.214 1.148 1.00 1.23 H new ATOM 0 HE2 PHE A 4 8.220 -9.484 4.719 1.00 1.40 H new ATOM 0 HZ PHE A 4 8.449 -11.140 2.885 1.00 0.85 H new ATOM 76 N VAL A 5 1.536 -6.318 1.615 1.00 0.35 N ATOM 77 CA VAL A 5 0.362 -5.536 1.851 1.00 0.35 C ATOM 78 C VAL A 5 -0.652 -6.387 2.536 1.00 0.35 C ATOM 79 O VAL A 5 -1.244 -7.250 1.889 1.00 0.46 O ATOM 80 CB VAL A 5 -0.042 -4.872 0.568 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.408 -4.170 0.651 1.00 0.58 C ATOM 82 CG2 VAL A 5 0.909 -3.742 0.139 1.00 0.56 C ATOM 0 H VAL A 5 1.400 -7.029 0.897 1.00 0.35 H new ATOM 0 HA VAL A 5 0.520 -4.706 2.540 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.041 -5.706 -0.134 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.640 -3.711 -0.310 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.178 -4.900 0.899 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -1.375 -3.401 1.423 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.557 -3.306 -0.796 1.00 0.56 H new ATOM 0 HG22 VAL A 5 0.933 -2.973 0.912 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.912 -4.145 -0.003 1.00 0.56 H new ATOM 92 N LYS A 6 -1.032 -6.194 3.812 1.00 0.36 N ATOM 93 CA LYS A 6 -2.069 -6.972 4.416 1.00 0.39 C ATOM 94 C LYS A 6 -3.339 -6.214 4.239 1.00 0.46 C ATOM 95 O LYS A 6 -3.413 -5.002 4.437 1.00 0.53 O ATOM 96 CB LYS A 6 -1.833 -7.161 5.924 1.00 0.54 C ATOM 97 CG LYS A 6 -1.073 -8.481 6.074 1.00 1.22 C ATOM 98 CD LYS A 6 -0.566 -8.552 7.516 1.00 1.37 C ATOM 99 CE LYS A 6 -1.634 -9.177 8.416 1.00 1.93 C ATOM 100 NZ LYS A 6 -1.188 -9.137 9.826 1.00 2.09 N ATOM 0 H LYS A 6 -0.618 -5.495 4.429 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.096 -7.957 3.951 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -1.258 -6.331 6.335 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -2.779 -7.192 6.465 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -1.724 -9.327 5.853 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -0.241 -8.528 5.371 1.00 1.22 H new ATOM 0 HD2 LYS A 6 0.349 -9.142 7.560 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -0.318 -7.552 7.873 1.00 1.37 H new ATOM 0 HE2 LYS A 6 -2.575 -8.638 8.307 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -1.820 -10.207 8.113 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 -1.917 -9.563 10.433 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -0.301 -9.670 9.925 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -1.032 -8.150 10.113 1.00 2.09 H new ATOM 114 N THR A 7 -4.430 -6.934 3.920 1.00 0.58 N ATOM 115 CA THR A 7 -5.711 -6.330 3.724 1.00 0.78 C ATOM 116 C THR A 7 -6.531 -6.326 4.969 1.00 0.94 C ATOM 117 O THR A 7 -6.189 -7.097 5.863 1.00 0.99 O ATOM 118 CB THR A 7 -6.474 -6.973 2.604 1.00 0.90 C ATOM 119 OG1 THR A 7 -7.066 -8.227 2.914 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.522 -7.245 1.428 1.00 0.92 C ATOM 0 H THR A 7 -4.423 -7.947 3.797 1.00 0.58 H new ATOM 0 HA THR A 7 -5.512 -5.294 3.449 1.00 0.78 H new ATOM 0 HB THR A 7 -7.272 -6.265 2.380 1.00 0.90 H new ATOM 0 HG1 THR A 7 -6.968 -8.833 2.150 1.00 0.90 H new ATOM 0 HG21 THR A 7 -6.075 -7.712 0.613 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.092 -6.305 1.083 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.723 -7.911 1.753 1.00 0.92 H new ATOM 128 N LEU A 8 -7.629 -5.560 5.102 1.00 1.17 N ATOM 129 CA LEU A 8 -8.615 -5.693 6.129 1.00 1.39 C ATOM 130 C LEU A 8 -9.378 -6.970 6.054 1.00 1.44 C ATOM 131 O LEU A 8 -9.809 -7.636 6.994 1.00 1.60 O ATOM 132 CB LEU A 8 -9.587 -4.502 6.161 1.00 1.66 C ATOM 133 CG LEU A 8 -10.623 -4.398 7.293 1.00 2.11 C ATOM 134 CD1 LEU A 8 -9.955 -4.222 8.668 1.00 2.53 C ATOM 135 CD2 LEU A 8 -11.602 -3.260 6.959 1.00 2.43 C ATOM 0 H LEU A 8 -7.840 -4.802 4.453 1.00 1.17 H new ATOM 0 HA LEU A 8 -8.049 -5.706 7.060 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -8.987 -3.592 6.183 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.133 -4.501 5.218 1.00 1.66 H new ATOM 0 HG LEU A 8 -11.182 -5.331 7.364 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -10.722 -4.153 9.439 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -9.312 -5.078 8.872 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -9.357 -3.311 8.668 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -12.344 -3.173 7.753 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -11.053 -2.322 6.871 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -12.104 -3.477 6.016 1.00 2.43 H new ATOM 147 N THR A 9 -9.556 -7.492 4.828 1.00 1.41 N ATOM 148 CA THR A 9 -10.273 -8.690 4.518 1.00 1.51 C ATOM 149 C THR A 9 -9.705 -9.921 5.136 1.00 1.37 C ATOM 150 O THR A 9 -10.487 -10.803 5.488 1.00 1.62 O ATOM 151 CB THR A 9 -10.631 -8.984 3.091 1.00 1.65 C ATOM 152 OG1 THR A 9 -9.453 -9.169 2.320 1.00 1.89 O ATOM 153 CG2 THR A 9 -11.156 -7.639 2.562 1.00 2.08 C ATOM 0 H THR A 9 -9.172 -7.045 3.995 1.00 1.41 H new ATOM 0 HA THR A 9 -11.219 -8.419 4.987 1.00 1.51 H new ATOM 0 HB THR A 9 -11.297 -9.845 3.032 1.00 1.65 H new ATOM 0 HG1 THR A 9 -8.719 -8.652 2.714 1.00 1.89 H new ATOM 0 HG21 THR A 9 -11.447 -7.748 1.517 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.021 -7.330 3.149 1.00 2.08 H new ATOM 0 HG23 THR A 9 -10.373 -6.885 2.644 1.00 2.08 H new ATOM 161 N GLY A 10 -8.364 -10.012 5.188 1.00 1.18 N ATOM 162 CA GLY A 10 -7.512 -10.984 5.800 1.00 1.22 C ATOM 163 C GLY A 10 -6.526 -11.609 4.874 1.00 0.99 C ATOM 164 O GLY A 10 -6.138 -12.760 5.071 1.00 1.31 O ATOM 0 H GLY A 10 -7.801 -9.295 4.731 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -6.972 -10.511 6.620 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -8.131 -11.769 6.236 1.00 1.22 H new ATOM 168 N LYS A 11 -6.157 -10.932 3.772 1.00 0.73 N ATOM 169 CA LYS A 11 -5.248 -11.484 2.815 1.00 0.60 C ATOM 170 C LYS A 11 -3.918 -10.860 3.065 1.00 0.51 C ATOM 171 O LYS A 11 -3.795 -9.742 3.562 1.00 0.63 O ATOM 172 CB LYS A 11 -5.587 -11.395 1.318 1.00 0.75 C ATOM 173 CG LYS A 11 -6.764 -12.187 0.745 1.00 0.87 C ATOM 174 CD LYS A 11 -6.962 -11.903 -0.745 1.00 1.04 C ATOM 175 CE LYS A 11 -5.912 -12.540 -1.657 1.00 1.30 C ATOM 176 NZ LYS A 11 -6.300 -12.258 -3.058 1.00 1.40 N ATOM 0 H LYS A 11 -6.491 -9.996 3.542 1.00 0.73 H new ATOM 0 HA LYS A 11 -5.294 -12.560 2.986 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -5.763 -10.344 1.089 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -4.696 -11.696 0.767 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -6.592 -13.253 0.893 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -7.674 -11.932 1.289 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -7.948 -12.260 -1.042 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -6.954 -10.824 -0.901 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -4.924 -12.132 -1.445 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -5.857 -13.615 -1.484 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -5.911 -12.994 -3.681 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -7.337 -12.251 -3.136 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -5.925 -11.331 -3.342 1.00 1.40 H new ATOM 190 N THR A 12 -2.890 -11.638 2.681 1.00 0.49 N ATOM 191 CA THR A 12 -1.578 -11.074 2.620 1.00 0.48 C ATOM 192 C THR A 12 -1.156 -10.918 1.199 1.00 0.52 C ATOM 193 O THR A 12 -0.955 -11.956 0.570 1.00 0.72 O ATOM 194 CB THR A 12 -0.555 -11.856 3.391 1.00 0.64 C ATOM 195 OG1 THR A 12 -1.018 -12.380 4.627 1.00 0.77 O ATOM 196 CG2 THR A 12 0.763 -11.120 3.682 1.00 0.78 C ATOM 0 H THR A 12 -2.960 -12.622 2.421 1.00 0.49 H new ATOM 0 HA THR A 12 -1.635 -10.096 3.099 1.00 0.48 H new ATOM 0 HB THR A 12 -0.362 -12.667 2.689 1.00 0.64 H new ATOM 0 HG1 THR A 12 -0.294 -12.875 5.064 1.00 0.77 H new ATOM 0 HG21 THR A 12 1.429 -11.775 4.243 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.238 -10.838 2.742 1.00 0.78 H new ATOM 0 HG23 THR A 12 0.558 -10.224 4.268 1.00 0.78 H new ATOM 204 N ILE A 13 -1.034 -9.702 0.640 1.00 0.48 N ATOM 205 CA ILE A 13 -0.585 -9.455 -0.695 1.00 0.55 C ATOM 206 C ILE A 13 0.879 -9.216 -0.836 1.00 0.51 C ATOM 207 O ILE A 13 1.450 -8.346 -0.181 1.00 0.56 O ATOM 208 CB ILE A 13 -1.272 -8.253 -1.274 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.770 -8.486 -1.017 1.00 1.15 C ATOM 210 CG2 ILE A 13 -1.053 -8.144 -2.792 1.00 1.13 C ATOM 211 CD1 ILE A 13 -3.748 -7.563 -1.744 1.00 1.55 C ATOM 0 H ILE A 13 -1.260 -8.846 1.146 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.831 -10.376 -1.224 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.884 -7.339 -0.824 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -3.006 -9.514 -1.292 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.949 -8.394 0.054 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -1.567 -7.261 -3.171 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.014 -8.061 -3.001 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -1.450 -9.033 -3.282 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -4.770 -7.833 -1.477 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -3.557 -6.530 -1.454 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -3.615 -7.668 -2.821 1.00 1.55 H new ATOM 223 N THR A 14 1.656 -10.009 -1.597 1.00 0.55 N ATOM 224 CA THR A 14 3.060 -9.873 -1.825 1.00 0.54 C ATOM 225 C THR A 14 3.222 -8.992 -3.016 1.00 0.55 C ATOM 226 O THR A 14 2.599 -9.161 -4.063 1.00 0.72 O ATOM 227 CB THR A 14 3.875 -11.131 -1.855 1.00 0.67 C ATOM 228 OG1 THR A 14 3.436 -11.871 -0.725 1.00 1.08 O ATOM 229 CG2 THR A 14 5.353 -10.789 -1.598 1.00 1.03 C ATOM 0 H THR A 14 1.267 -10.811 -2.093 1.00 0.55 H new ATOM 0 HA THR A 14 3.502 -9.413 -0.941 1.00 0.54 H new ATOM 0 HB THR A 14 3.771 -11.654 -2.806 1.00 0.67 H new ATOM 0 HG1 THR A 14 3.928 -12.717 -0.677 1.00 1.08 H new ATOM 0 HG21 THR A 14 5.947 -11.703 -1.619 1.00 1.03 H new ATOM 0 HG22 THR A 14 5.708 -10.107 -2.370 1.00 1.03 H new ATOM 0 HG23 THR A 14 5.452 -10.315 -0.622 1.00 1.03 H new ATOM 237 N LEU A 15 4.083 -7.972 -2.847 1.00 0.50 N ATOM 238 CA LEU A 15 4.337 -7.100 -3.952 1.00 0.55 C ATOM 239 C LEU A 15 5.811 -6.915 -4.062 1.00 0.52 C ATOM 240 O LEU A 15 6.535 -7.130 -3.090 1.00 0.58 O ATOM 241 CB LEU A 15 3.677 -5.729 -3.730 1.00 0.69 C ATOM 242 CG LEU A 15 2.144 -5.706 -3.843 1.00 0.76 C ATOM 243 CD1 LEU A 15 1.602 -4.333 -3.411 1.00 1.38 C ATOM 244 CD2 LEU A 15 1.552 -5.908 -5.249 1.00 1.55 C ATOM 0 H LEU A 15 4.584 -7.756 -1.985 1.00 0.50 H new ATOM 0 HA LEU A 15 3.924 -7.538 -4.861 1.00 0.55 H new ATOM 0 HB2 LEU A 15 3.956 -5.367 -2.741 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.088 -5.026 -4.455 1.00 0.69 H new ATOM 0 HG LEU A 15 1.851 -6.546 -3.213 1.00 0.76 H new ATOM 0 HD11 LEU A 15 0.515 -4.328 -3.495 1.00 1.38 H new ATOM 0 HD12 LEU A 15 1.887 -4.138 -2.377 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.019 -3.558 -4.054 1.00 1.38 H new ATOM 0 HD21 LEU A 15 0.464 -5.871 -5.194 1.00 1.55 H new ATOM 0 HD22 LEU A 15 1.909 -5.119 -5.911 1.00 1.55 H new ATOM 0 HD23 LEU A 15 1.863 -6.877 -5.639 1.00 1.55 H new ATOM 256 N GLU A 16 6.315 -6.558 -5.258 1.00 0.59 N ATOM 257 CA GLU A 16 7.649 -6.070 -5.416 1.00 0.63 C ATOM 258 C GLU A 16 7.612 -4.637 -5.821 1.00 0.65 C ATOM 259 O GLU A 16 6.872 -4.329 -6.754 1.00 0.81 O ATOM 260 CB GLU A 16 8.362 -6.999 -6.413 1.00 0.76 C ATOM 261 CG GLU A 16 9.557 -6.332 -7.097 1.00 1.41 C ATOM 262 CD GLU A 16 10.147 -7.264 -8.145 1.00 1.52 C ATOM 263 OE1 GLU A 16 9.395 -7.607 -9.097 1.00 1.92 O ATOM 264 OE2 GLU A 16 11.361 -7.581 -8.024 1.00 1.95 O ATOM 0 H GLU A 16 5.787 -6.609 -6.129 1.00 0.59 H new ATOM 0 HA GLU A 16 8.217 -6.089 -4.486 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.701 -7.893 -5.890 1.00 0.76 H new ATOM 0 HB3 GLU A 16 7.650 -7.324 -7.172 1.00 0.76 H new ATOM 0 HG2 GLU A 16 9.244 -5.398 -7.564 1.00 1.41 H new ATOM 0 HG3 GLU A 16 10.315 -6.079 -6.356 1.00 1.41 H new ATOM 271 N VAL A 17 8.362 -3.763 -5.126 1.00 0.61 N ATOM 272 CA VAL A 17 8.497 -2.363 -5.381 1.00 0.63 C ATOM 273 C VAL A 17 9.901 -1.881 -5.506 1.00 0.65 C ATOM 274 O VAL A 17 10.837 -2.631 -5.229 1.00 0.76 O ATOM 275 CB VAL A 17 7.792 -1.572 -4.319 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.350 -2.062 -4.110 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.448 -1.751 -2.939 1.00 0.92 C ATOM 0 H VAL A 17 8.917 -4.061 -4.323 1.00 0.61 H new ATOM 0 HA VAL A 17 8.037 -2.207 -6.357 1.00 0.63 H new ATOM 0 HB VAL A 17 7.837 -0.540 -4.668 1.00 0.70 H new ATOM 0 HG11 VAL A 17 5.872 -1.465 -3.333 1.00 0.96 H new ATOM 0 HG12 VAL A 17 5.792 -1.960 -5.041 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.362 -3.109 -3.807 1.00 0.96 H new ATOM 0 HG21 VAL A 17 7.906 -1.161 -2.199 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.419 -2.803 -2.656 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.484 -1.416 -2.982 1.00 0.92 H new ATOM 287 N GLU A 18 10.140 -0.590 -5.795 1.00 0.68 N ATOM 288 CA GLU A 18 11.399 0.069 -5.632 1.00 0.74 C ATOM 289 C GLU A 18 11.280 1.215 -4.688 1.00 0.71 C ATOM 290 O GLU A 18 10.130 1.595 -4.470 1.00 0.74 O ATOM 291 CB GLU A 18 12.008 0.559 -6.957 1.00 0.88 C ATOM 292 CG GLU A 18 12.705 -0.561 -7.732 1.00 1.16 C ATOM 293 CD GLU A 18 13.785 -0.253 -8.758 1.00 1.71 C ATOM 294 OE1 GLU A 18 14.922 0.208 -8.470 1.00 2.35 O ATOM 295 OE2 GLU A 18 13.480 -0.587 -9.934 1.00 2.33 O ATOM 0 H GLU A 18 9.416 0.027 -6.162 1.00 0.68 H new ATOM 0 HA GLU A 18 12.075 -0.682 -5.223 1.00 0.74 H new ATOM 0 HB2 GLU A 18 11.222 0.990 -7.577 1.00 0.88 H new ATOM 0 HB3 GLU A 18 12.724 1.354 -6.752 1.00 0.88 H new ATOM 0 HG2 GLU A 18 13.148 -1.231 -6.995 1.00 1.16 H new ATOM 0 HG3 GLU A 18 11.927 -1.124 -8.248 1.00 1.16 H new ATOM 302 N PRO A 19 12.311 1.752 -4.105 1.00 0.74 N ATOM 303 CA PRO A 19 12.201 2.810 -3.144 1.00 0.74 C ATOM 304 C PRO A 19 11.884 4.124 -3.771 1.00 0.70 C ATOM 305 O PRO A 19 11.602 5.085 -3.056 1.00 0.74 O ATOM 306 CB PRO A 19 13.464 2.670 -2.299 1.00 0.86 C ATOM 307 CG PRO A 19 14.500 1.902 -3.137 1.00 0.95 C ATOM 308 CD PRO A 19 13.500 0.960 -3.827 1.00 0.82 C ATOM 0 HA PRO A 19 11.342 2.745 -2.476 1.00 0.74 H new ATOM 0 HB2 PRO A 19 13.849 3.651 -2.019 1.00 0.86 H new ATOM 0 HB3 PRO A 19 13.248 2.136 -1.373 1.00 0.86 H new ATOM 0 HG2 PRO A 19 15.047 2.536 -3.834 1.00 0.95 H new ATOM 0 HG3 PRO A 19 15.241 1.378 -2.533 1.00 0.95 H new ATOM 0 HD2 PRO A 19 13.920 0.555 -4.748 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.260 0.112 -3.186 1.00 0.82 H new ATOM 316 N SER A 20 11.978 4.292 -5.101 1.00 0.70 N ATOM 317 CA SER A 20 11.595 5.422 -5.890 1.00 0.74 C ATOM 318 C SER A 20 10.202 5.292 -6.399 1.00 0.71 C ATOM 319 O SER A 20 9.830 6.118 -7.233 1.00 0.80 O ATOM 320 CB SER A 20 12.419 5.440 -7.187 1.00 0.89 C ATOM 321 OG SER A 20 13.802 5.592 -6.901 1.00 1.45 O ATOM 0 H SER A 20 12.366 3.552 -5.686 1.00 0.70 H new ATOM 0 HA SER A 20 11.728 6.295 -5.251 1.00 0.74 H new ATOM 0 HB2 SER A 20 12.256 4.515 -7.740 1.00 0.89 H new ATOM 0 HB3 SER A 20 12.083 6.257 -7.826 1.00 0.89 H new ATOM 0 HG SER A 20 14.310 5.599 -7.739 1.00 1.45 H new ATOM 327 N ASP A 21 9.380 4.320 -5.966 1.00 0.70 N ATOM 328 CA ASP A 21 8.016 4.192 -6.375 1.00 0.73 C ATOM 329 C ASP A 21 7.148 5.056 -5.525 1.00 0.64 C ATOM 330 O ASP A 21 7.337 5.123 -4.312 1.00 0.66 O ATOM 331 CB ASP A 21 7.531 2.736 -6.281 1.00 0.87 C ATOM 332 CG ASP A 21 8.102 1.801 -7.338 1.00 1.05 C ATOM 333 OD1 ASP A 21 8.600 2.327 -8.368 1.00 1.50 O ATOM 334 OD2 ASP A 21 7.956 0.553 -7.256 1.00 1.69 O ATOM 0 H ASP A 21 9.675 3.598 -5.308 1.00 0.70 H new ATOM 0 HA ASP A 21 7.952 4.507 -7.416 1.00 0.73 H new ATOM 0 HB2 ASP A 21 7.786 2.346 -5.296 1.00 0.87 H new ATOM 0 HB3 ASP A 21 6.444 2.725 -6.356 1.00 0.87 H new ATOM 339 N THR A 22 6.144 5.754 -6.084 1.00 0.63 N ATOM 340 CA THR A 22 5.267 6.513 -5.247 1.00 0.58 C ATOM 341 C THR A 22 4.163 5.685 -4.685 1.00 0.53 C ATOM 342 O THR A 22 3.742 4.623 -5.144 1.00 0.58 O ATOM 343 CB THR A 22 4.650 7.722 -5.885 1.00 0.63 C ATOM 344 OG1 THR A 22 4.052 7.389 -7.129 1.00 0.70 O ATOM 345 CG2 THR A 22 5.876 8.580 -6.242 1.00 0.75 C ATOM 0 H THR A 22 5.942 5.794 -7.083 1.00 0.63 H new ATOM 0 HA THR A 22 5.937 6.861 -4.460 1.00 0.58 H new ATOM 0 HB THR A 22 3.903 8.180 -5.237 1.00 0.63 H new ATOM 0 HG1 THR A 22 3.655 8.192 -7.526 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.548 9.503 -6.721 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.429 8.819 -5.334 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.521 8.027 -6.925 1.00 0.75 H new ATOM 353 N ILE A 23 3.585 6.116 -3.550 1.00 0.51 N ATOM 354 CA ILE A 23 2.476 5.349 -3.070 1.00 0.48 C ATOM 355 C ILE A 23 1.281 5.341 -3.960 1.00 0.48 C ATOM 356 O ILE A 23 0.563 4.343 -3.995 1.00 0.51 O ATOM 357 CB ILE A 23 2.087 5.979 -1.766 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.247 6.264 -0.796 1.00 0.60 C ATOM 359 CG2 ILE A 23 1.006 5.238 -0.961 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.998 4.999 -0.385 1.00 0.73 C ATOM 0 H ILE A 23 3.856 6.931 -2.999 1.00 0.51 H new ATOM 0 HA ILE A 23 2.790 4.307 -3.001 1.00 0.48 H new ATOM 0 HB ILE A 23 1.680 6.919 -2.139 1.00 0.52 H new ATOM 0 HG12 ILE A 23 3.944 6.959 -1.264 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.857 6.756 0.095 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.803 5.781 -0.038 1.00 0.61 H new ATOM 0 HG22 ILE A 23 0.093 5.173 -1.552 1.00 0.61 H new ATOM 0 HG23 ILE A 23 1.355 4.234 -0.721 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.805 5.261 0.299 1.00 0.73 H new ATOM 0 HD12 ILE A 23 3.311 4.313 0.110 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.415 4.519 -1.271 1.00 0.73 H new ATOM 372 N GLU A 24 1.182 6.342 -4.853 1.00 0.50 N ATOM 373 CA GLU A 24 0.303 6.267 -5.979 1.00 0.53 C ATOM 374 C GLU A 24 0.483 5.115 -6.907 1.00 0.50 C ATOM 375 O GLU A 24 -0.393 4.312 -7.223 1.00 0.55 O ATOM 376 CB GLU A 24 0.442 7.617 -6.700 1.00 0.64 C ATOM 377 CG GLU A 24 -0.603 7.892 -7.784 1.00 0.95 C ATOM 378 CD GLU A 24 -0.437 9.331 -8.250 1.00 1.05 C ATOM 379 OE1 GLU A 24 0.580 9.673 -8.912 1.00 1.62 O ATOM 380 OE2 GLU A 24 -1.353 10.122 -7.899 1.00 1.56 O ATOM 0 H GLU A 24 1.715 7.210 -4.794 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.704 6.075 -5.608 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.389 8.413 -5.958 1.00 0.64 H new ATOM 0 HB3 GLU A 24 1.432 7.668 -7.152 1.00 0.64 H new ATOM 0 HG2 GLU A 24 -0.474 7.204 -8.620 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -1.608 7.733 -7.393 1.00 0.95 H new ATOM 387 N ASN A 25 1.764 5.010 -7.304 1.00 0.51 N ATOM 388 CA ASN A 25 2.262 3.887 -8.035 1.00 0.52 C ATOM 389 C ASN A 25 2.162 2.560 -7.367 1.00 0.47 C ATOM 390 O ASN A 25 1.910 1.595 -8.087 1.00 0.53 O ATOM 391 CB ASN A 25 3.709 4.037 -8.537 1.00 0.64 C ATOM 392 CG ASN A 25 4.082 3.144 -9.711 1.00 1.23 C ATOM 393 OD1 ASN A 25 4.944 2.279 -9.566 1.00 2.13 O ATOM 394 ND2 ASN A 25 3.563 3.487 -10.922 1.00 1.57 N ATOM 0 H ASN A 25 2.469 5.722 -7.113 1.00 0.51 H new ATOM 0 HA ASN A 25 1.567 3.898 -8.875 1.00 0.52 H new ATOM 0 HB2 ASN A 25 3.871 5.076 -8.825 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.387 3.826 -7.710 1.00 0.64 H new ATOM 0 HD21 ASN A 25 3.888 3.018 -11.768 1.00 1.57 H new ATOM 0 HD22 ASN A 25 2.849 4.213 -10.984 1.00 1.57 H new ATOM 401 N VAL A 26 2.245 2.377 -6.036 1.00 0.45 N ATOM 402 CA VAL A 26 2.073 1.142 -5.337 1.00 0.44 C ATOM 403 C VAL A 26 0.681 0.624 -5.444 1.00 0.40 C ATOM 404 O VAL A 26 0.450 -0.571 -5.623 1.00 0.44 O ATOM 405 CB VAL A 26 2.553 1.299 -3.925 1.00 0.50 C ATOM 406 CG1 VAL A 26 2.260 0.012 -3.133 1.00 0.60 C ATOM 407 CG2 VAL A 26 4.086 1.425 -3.946 1.00 0.62 C ATOM 0 H VAL A 26 2.447 3.151 -5.404 1.00 0.45 H new ATOM 0 HA VAL A 26 2.685 0.373 -5.808 1.00 0.44 H new ATOM 0 HB VAL A 26 2.063 2.165 -3.481 1.00 0.50 H new ATOM 0 HG11 VAL A 26 2.610 0.128 -2.107 1.00 0.60 H new ATOM 0 HG12 VAL A 26 1.187 -0.178 -3.131 1.00 0.60 H new ATOM 0 HG13 VAL A 26 2.776 -0.827 -3.599 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.456 1.540 -2.927 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.519 0.528 -4.390 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.371 2.296 -4.536 1.00 0.62 H new ATOM 417 N LYS A 27 -0.322 1.518 -5.512 1.00 0.40 N ATOM 418 CA LYS A 27 -1.709 1.223 -5.700 1.00 0.41 C ATOM 419 C LYS A 27 -2.001 0.764 -7.087 1.00 0.38 C ATOM 420 O LYS A 27 -2.864 -0.067 -7.368 1.00 0.42 O ATOM 421 CB LYS A 27 -2.603 2.461 -5.521 1.00 0.51 C ATOM 422 CG LYS A 27 -2.498 3.015 -4.099 1.00 0.76 C ATOM 423 CD LYS A 27 -3.278 4.323 -3.951 1.00 0.82 C ATOM 424 CE LYS A 27 -3.470 4.821 -2.516 1.00 1.22 C ATOM 425 NZ LYS A 27 -4.212 6.102 -2.549 1.00 1.11 N ATOM 0 H LYS A 27 -0.150 2.520 -5.429 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.919 0.456 -4.955 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -2.312 3.230 -6.237 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.639 2.200 -5.737 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.880 2.280 -3.391 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.451 3.184 -3.849 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -2.764 5.098 -4.520 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -4.260 4.193 -4.406 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -4.018 4.083 -1.931 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -2.503 4.958 -2.032 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -4.378 6.432 -1.577 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -3.655 6.812 -3.066 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -5.125 5.962 -3.027 1.00 1.11 H new ATOM 439 N ALA A 28 -1.183 1.203 -8.060 1.00 0.39 N ATOM 440 CA ALA A 28 -1.373 0.649 -9.364 1.00 0.39 C ATOM 441 C ALA A 28 -0.871 -0.743 -9.531 1.00 0.36 C ATOM 442 O ALA A 28 -1.341 -1.527 -10.354 1.00 0.42 O ATOM 443 CB ALA A 28 -0.695 1.602 -10.364 1.00 0.51 C ATOM 0 H ALA A 28 -0.439 1.893 -7.960 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.445 0.564 -9.541 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.817 1.215 -11.376 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -1.154 2.588 -10.295 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.367 1.679 -10.131 1.00 0.51 H new ATOM 449 N LYS A 29 0.067 -1.212 -8.688 1.00 0.39 N ATOM 450 CA LYS A 29 0.544 -2.555 -8.808 1.00 0.43 C ATOM 451 C LYS A 29 -0.470 -3.465 -8.204 1.00 0.44 C ATOM 452 O LYS A 29 -0.622 -4.611 -8.623 1.00 0.54 O ATOM 453 CB LYS A 29 1.878 -2.749 -8.069 1.00 0.54 C ATOM 454 CG LYS A 29 2.945 -1.742 -8.503 1.00 0.65 C ATOM 455 CD LYS A 29 4.275 -1.909 -7.764 1.00 1.08 C ATOM 456 CE LYS A 29 5.127 -0.660 -7.999 1.00 1.24 C ATOM 457 NZ LYS A 29 5.567 -0.481 -9.400 1.00 1.44 N ATOM 0 H LYS A 29 0.490 -0.671 -7.934 1.00 0.39 H new ATOM 0 HA LYS A 29 0.703 -2.775 -9.864 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.711 -2.656 -6.996 1.00 0.54 H new ATOM 0 HB3 LYS A 29 2.244 -3.760 -8.248 1.00 0.54 H new ATOM 0 HG2 LYS A 29 3.118 -1.846 -9.574 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.570 -0.732 -8.337 1.00 0.65 H new ATOM 0 HD2 LYS A 29 4.099 -2.052 -6.698 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.798 -2.796 -8.122 1.00 1.08 H new ATOM 0 HE2 LYS A 29 4.557 0.218 -7.694 1.00 1.24 H new ATOM 0 HE3 LYS A 29 6.007 -0.708 -7.357 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 6.589 -0.660 -9.468 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 5.057 -1.149 -10.012 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 5.365 0.492 -9.706 1.00 1.44 H new ATOM 471 N ILE A 30 -1.207 -2.983 -7.188 1.00 0.41 N ATOM 472 CA ILE A 30 -2.373 -3.536 -6.573 1.00 0.44 C ATOM 473 C ILE A 30 -3.523 -3.494 -7.520 1.00 0.45 C ATOM 474 O ILE A 30 -4.304 -4.436 -7.633 1.00 0.56 O ATOM 475 CB ILE A 30 -2.746 -2.944 -5.246 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.570 -2.983 -4.255 1.00 0.52 C ATOM 477 CG2 ILE A 30 -3.973 -3.626 -4.617 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.813 -2.044 -3.074 1.00 1.32 C ATOM 0 H ILE A 30 -0.951 -2.099 -6.748 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.112 -4.569 -6.342 1.00 0.44 H new ATOM 0 HB ILE A 30 -3.005 -1.905 -5.449 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.431 -4.001 -3.891 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.650 -2.699 -4.766 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.198 -3.158 -3.659 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -4.829 -3.520 -5.283 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -3.762 -4.684 -4.463 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -0.966 -2.093 -2.390 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -1.927 -1.023 -3.438 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.720 -2.346 -2.550 1.00 1.32 H new ATOM 490 N GLN A 31 -3.630 -2.483 -8.402 1.00 0.41 N ATOM 491 CA GLN A 31 -4.534 -2.485 -9.510 1.00 0.48 C ATOM 492 C GLN A 31 -4.211 -3.501 -10.550 1.00 0.52 C ATOM 493 O GLN A 31 -5.161 -4.135 -11.004 1.00 0.66 O ATOM 494 CB GLN A 31 -4.613 -1.068 -10.101 1.00 0.52 C ATOM 495 CG GLN A 31 -5.698 -0.801 -11.148 1.00 0.70 C ATOM 496 CD GLN A 31 -5.600 0.592 -11.751 1.00 0.97 C ATOM 497 OE1 GLN A 31 -4.850 1.449 -11.287 1.00 1.70 O ATOM 498 NE2 GLN A 31 -6.276 0.749 -12.922 1.00 1.43 N ATOM 0 H GLN A 31 -3.067 -1.635 -8.341 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.513 -2.781 -9.132 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -4.759 -0.368 -9.279 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -3.647 -0.836 -10.550 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -5.621 -1.543 -11.943 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.679 -0.926 -10.689 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -6.886 0.006 -13.262 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -6.172 1.610 -13.459 1.00 1.43 H new ATOM 507 N ASP A 32 -2.943 -3.897 -10.761 1.00 0.50 N ATOM 508 CA ASP A 32 -2.574 -4.977 -11.623 1.00 0.60 C ATOM 509 C ASP A 32 -2.893 -6.285 -10.985 1.00 0.65 C ATOM 510 O ASP A 32 -3.416 -7.222 -11.585 1.00 0.81 O ATOM 511 CB ASP A 32 -1.058 -4.766 -11.778 1.00 0.67 C ATOM 512 CG ASP A 32 -0.815 -3.776 -12.909 1.00 0.91 C ATOM 513 OD1 ASP A 32 -1.794 -3.445 -13.630 1.00 1.51 O ATOM 514 OD2 ASP A 32 0.364 -3.344 -13.022 1.00 1.55 O ATOM 0 H ASP A 32 -2.144 -3.448 -10.314 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.101 -4.992 -12.577 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -0.632 -4.389 -10.848 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -0.565 -5.714 -11.993 1.00 0.67 H new ATOM 519 N LYS A 33 -2.287 -6.472 -9.798 1.00 0.62 N ATOM 520 CA LYS A 33 -2.314 -7.695 -9.058 1.00 0.73 C ATOM 521 C LYS A 33 -3.647 -8.242 -8.678 1.00 0.69 C ATOM 522 O LYS A 33 -3.972 -9.405 -8.909 1.00 0.83 O ATOM 523 CB LYS A 33 -1.560 -7.501 -7.732 1.00 0.85 C ATOM 524 CG LYS A 33 -1.201 -8.706 -6.860 1.00 1.31 C ATOM 525 CD LYS A 33 -0.660 -9.946 -7.574 1.00 1.71 C ATOM 526 CE LYS A 33 -0.076 -11.023 -6.656 1.00 2.26 C ATOM 527 NZ LYS A 33 0.568 -11.967 -7.595 1.00 2.62 N ATOM 0 H LYS A 33 -1.754 -5.737 -9.334 1.00 0.62 H new ATOM 0 HA LYS A 33 -1.868 -8.407 -9.753 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -0.629 -6.983 -7.964 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -2.157 -6.826 -7.118 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -0.459 -8.386 -6.129 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -2.091 -8.998 -6.303 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -1.465 -10.388 -8.160 1.00 1.71 H new ATOM 0 HD3 LYS A 33 0.112 -9.633 -8.277 1.00 1.71 H new ATOM 0 HE2 LYS A 33 0.643 -10.604 -5.953 1.00 2.26 H new ATOM 0 HE3 LYS A 33 -0.852 -11.511 -6.066 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 1.001 -12.747 -7.061 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 -0.146 -12.349 -8.248 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 1.303 -11.470 -8.138 1.00 2.62 H new ATOM 541 N GLU A 34 -4.455 -7.426 -7.977 1.00 0.63 N ATOM 542 CA GLU A 34 -5.615 -7.876 -7.272 1.00 0.67 C ATOM 543 C GLU A 34 -6.828 -7.356 -7.964 1.00 0.69 C ATOM 544 O GLU A 34 -7.864 -7.997 -8.128 1.00 0.95 O ATOM 545 CB GLU A 34 -5.606 -7.321 -5.837 1.00 0.73 C ATOM 546 CG GLU A 34 -6.691 -7.872 -4.910 1.00 0.83 C ATOM 547 CD GLU A 34 -6.601 -9.381 -4.730 1.00 0.95 C ATOM 548 OE1 GLU A 34 -5.606 -10.002 -4.269 1.00 1.48 O ATOM 549 OE2 GLU A 34 -7.697 -9.952 -4.971 1.00 1.37 O ATOM 0 H GLU A 34 -4.296 -6.422 -7.898 1.00 0.63 H new ATOM 0 HA GLU A 34 -5.618 -8.966 -7.246 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -4.633 -7.529 -5.392 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -5.710 -6.237 -5.885 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -6.611 -7.389 -3.936 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -7.671 -7.616 -5.313 1.00 0.83 H new ATOM 556 N GLY A 35 -6.721 -6.121 -8.488 1.00 0.63 N ATOM 557 CA GLY A 35 -7.719 -5.578 -9.355 1.00 0.68 C ATOM 558 C GLY A 35 -8.692 -4.755 -8.583 1.00 0.76 C ATOM 559 O GLY A 35 -9.862 -5.090 -8.408 1.00 1.12 O ATOM 0 H GLY A 35 -5.936 -5.495 -8.309 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.247 -4.967 -10.124 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -8.243 -6.386 -9.867 1.00 0.68 H new ATOM 563 N ILE A 36 -8.154 -3.643 -8.054 1.00 0.70 N ATOM 564 CA ILE A 36 -8.896 -2.726 -7.247 1.00 0.76 C ATOM 565 C ILE A 36 -8.694 -1.389 -7.873 1.00 0.71 C ATOM 566 O ILE A 36 -7.534 -1.154 -8.209 1.00 0.73 O ATOM 567 CB ILE A 36 -8.559 -2.718 -5.786 1.00 0.88 C ATOM 568 CG1 ILE A 36 -8.653 -4.108 -5.135 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.379 -1.646 -5.049 1.00 1.55 C ATOM 570 CD1 ILE A 36 -8.196 -4.283 -3.687 1.00 1.16 C ATOM 0 H ILE A 36 -7.179 -3.374 -8.190 1.00 0.70 H new ATOM 0 HA ILE A 36 -9.941 -3.036 -7.235 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.508 -2.446 -5.694 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -9.693 -4.428 -5.192 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -8.073 -4.798 -5.748 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -9.121 -1.655 -3.990 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -9.156 -0.665 -5.469 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.442 -1.857 -5.165 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -8.330 -5.322 -3.386 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -7.143 -4.014 -3.603 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -8.788 -3.638 -3.038 1.00 1.16 H new ATOM 582 N PRO A 37 -9.647 -0.556 -8.170 1.00 0.75 N ATOM 583 CA PRO A 37 -9.434 0.737 -8.750 1.00 0.79 C ATOM 584 C PRO A 37 -8.634 1.616 -7.851 1.00 0.75 C ATOM 585 O PRO A 37 -8.754 1.448 -6.639 1.00 0.75 O ATOM 586 CB PRO A 37 -10.794 1.337 -9.100 1.00 0.95 C ATOM 587 CG PRO A 37 -11.685 0.096 -9.272 1.00 1.02 C ATOM 588 CD PRO A 37 -11.050 -0.919 -8.310 1.00 0.85 C ATOM 0 HA PRO A 37 -8.845 0.643 -9.663 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -11.162 1.992 -8.310 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -10.750 1.932 -10.012 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -12.723 0.305 -9.012 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -11.681 -0.265 -10.301 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.552 -0.899 -7.342 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -11.149 -1.932 -8.699 1.00 0.85 H new ATOM 596 N PRO A 38 -7.863 2.543 -8.338 1.00 0.81 N ATOM 597 CA PRO A 38 -6.837 3.115 -7.516 1.00 0.85 C ATOM 598 C PRO A 38 -7.382 4.256 -6.727 1.00 0.89 C ATOM 599 O PRO A 38 -6.691 4.837 -5.892 1.00 0.99 O ATOM 600 CB PRO A 38 -5.871 3.774 -8.498 1.00 1.01 C ATOM 601 CG PRO A 38 -6.768 4.080 -9.708 1.00 1.25 C ATOM 602 CD PRO A 38 -7.795 2.937 -9.737 1.00 0.98 C ATOM 0 HA PRO A 38 -6.410 2.355 -6.862 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -5.429 4.680 -8.083 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -5.048 3.110 -8.763 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -7.257 5.048 -9.602 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -6.189 4.114 -10.631 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -8.763 3.270 -10.113 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -7.470 2.115 -10.375 1.00 0.98 H new ATOM 610 N ASP A 39 -8.677 4.584 -6.880 1.00 0.96 N ATOM 611 CA ASP A 39 -9.436 5.509 -6.098 1.00 1.11 C ATOM 612 C ASP A 39 -9.729 5.000 -4.728 1.00 1.00 C ATOM 613 O ASP A 39 -9.498 5.737 -3.772 1.00 1.14 O ATOM 614 CB ASP A 39 -10.732 5.922 -6.817 1.00 1.39 C ATOM 615 CG ASP A 39 -11.276 7.093 -6.011 1.00 1.73 C ATOM 616 OD1 ASP A 39 -10.511 8.078 -5.835 1.00 2.25 O ATOM 617 OD2 ASP A 39 -12.457 6.996 -5.584 1.00 2.23 O ATOM 0 H ASP A 39 -9.241 4.163 -7.618 1.00 0.96 H new ATOM 0 HA ASP A 39 -8.811 6.395 -5.981 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -10.535 6.211 -7.849 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -11.446 5.099 -6.847 1.00 1.39 H new ATOM 622 N GLN A 40 -10.185 3.738 -4.633 1.00 0.87 N ATOM 623 CA GLN A 40 -10.633 3.032 -3.473 1.00 0.84 C ATOM 624 C GLN A 40 -9.575 2.687 -2.480 1.00 0.67 C ATOM 625 O GLN A 40 -9.944 2.433 -1.334 1.00 0.80 O ATOM 626 CB GLN A 40 -11.323 1.765 -4.004 1.00 0.95 C ATOM 627 CG GLN A 40 -12.534 2.146 -4.857 1.00 1.32 C ATOM 628 CD GLN A 40 -13.223 0.898 -5.390 1.00 1.48 C ATOM 629 OE1 GLN A 40 -13.410 0.685 -6.587 1.00 1.70 O ATOM 630 NE2 GLN A 40 -13.671 0.096 -4.386 1.00 2.02 N ATOM 0 H GLN A 40 -10.245 3.150 -5.464 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.298 3.683 -2.905 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -10.620 1.180 -4.597 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.638 1.136 -3.171 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -13.236 2.730 -4.262 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -12.217 2.777 -5.688 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -13.476 0.338 -3.414 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -14.201 -0.747 -4.605 1.00 2.02 H new ATOM 639 N GLN A 41 -8.278 2.668 -2.836 1.00 0.56 N ATOM 640 CA GLN A 41 -7.217 2.137 -2.037 1.00 0.51 C ATOM 641 C GLN A 41 -6.691 3.164 -1.095 1.00 0.49 C ATOM 642 O GLN A 41 -6.511 4.344 -1.391 1.00 0.65 O ATOM 643 CB GLN A 41 -6.029 1.567 -2.829 1.00 0.67 C ATOM 644 CG GLN A 41 -6.552 0.560 -3.856 1.00 0.69 C ATOM 645 CD GLN A 41 -5.394 0.119 -4.738 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.312 -0.158 -4.221 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.700 0.015 -6.059 1.00 0.61 N ATOM 0 H GLN A 41 -7.953 3.042 -3.727 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.680 1.306 -1.505 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.490 2.371 -3.331 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.323 1.084 -2.153 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.992 -0.300 -3.352 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.338 1.011 -4.462 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.631 0.271 -6.389 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.999 -0.319 -6.720 1.00 0.61 H new ATOM 656 N ARG A 42 -6.379 2.801 0.163 1.00 0.47 N ATOM 657 CA ARG A 42 -5.691 3.635 1.099 1.00 0.55 C ATOM 658 C ARG A 42 -4.614 2.762 1.643 1.00 0.46 C ATOM 659 O ARG A 42 -4.760 1.623 2.084 1.00 0.52 O ATOM 660 CB ARG A 42 -6.605 4.071 2.257 1.00 0.73 C ATOM 661 CG ARG A 42 -7.372 5.373 2.017 1.00 1.04 C ATOM 662 CD ARG A 42 -7.901 5.933 3.339 1.00 1.28 C ATOM 663 NE ARG A 42 -8.454 7.315 3.271 1.00 1.69 N ATOM 664 CZ ARG A 42 -9.364 7.799 4.165 1.00 2.19 C ATOM 665 NH1 ARG A 42 -9.637 7.134 5.326 1.00 2.34 N ATOM 666 NH2 ARG A 42 -9.999 8.994 3.985 1.00 2.78 N ATOM 0 H ARG A 42 -6.617 1.885 0.544 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.329 4.546 0.622 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.323 3.275 2.454 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -5.999 4.184 3.156 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -6.719 6.104 1.540 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -8.202 5.193 1.333 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -8.679 5.266 3.711 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -7.092 5.919 4.070 1.00 1.28 H new ATOM 0 HE ARG A 42 -8.137 7.928 2.520 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -9.157 6.259 5.538 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -10.321 7.512 5.982 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -9.799 9.559 3.159 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -10.673 9.322 4.676 1.00 2.78 H new ATOM 680 N LEU A 43 -3.360 3.235 1.752 1.00 0.46 N ATOM 681 CA LEU A 43 -2.260 2.537 2.343 1.00 0.42 C ATOM 682 C LEU A 43 -1.763 3.189 3.587 1.00 0.43 C ATOM 683 O LEU A 43 -1.397 4.362 3.520 1.00 0.55 O ATOM 684 CB LEU A 43 -1.093 2.436 1.347 1.00 0.55 C ATOM 685 CG LEU A 43 -1.437 1.700 0.041 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.128 1.471 -0.732 1.00 1.17 C ATOM 687 CD2 LEU A 43 -2.207 0.370 0.097 1.00 1.12 C ATOM 0 H LEU A 43 -3.099 4.159 1.407 1.00 0.46 H new ATOM 0 HA LEU A 43 -2.633 1.546 2.603 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -0.750 3.442 1.104 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.261 1.924 1.831 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.154 2.368 -0.437 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -0.343 0.950 -1.665 1.00 1.17 H new ATOM 0 HD12 LEU A 43 0.337 2.432 -0.952 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.551 0.869 -0.128 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -2.361 -0.004 -0.915 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -1.634 -0.359 0.670 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -3.173 0.529 0.576 1.00 1.12 H new ATOM 699 N ILE A 44 -1.900 2.416 4.679 1.00 0.42 N ATOM 700 CA ILE A 44 -1.503 2.727 6.017 1.00 0.46 C ATOM 701 C ILE A 44 -0.203 2.126 6.430 1.00 0.42 C ATOM 702 O ILE A 44 0.031 0.962 6.109 1.00 0.53 O ATOM 703 CB ILE A 44 -2.503 2.151 6.976 1.00 0.58 C ATOM 704 CG1 ILE A 44 -3.962 2.339 6.528 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.174 2.650 8.393 1.00 1.38 C ATOM 706 CD1 ILE A 44 -4.401 3.791 6.346 1.00 1.27 C ATOM 0 H ILE A 44 -2.327 1.492 4.618 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.425 3.814 6.038 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.414 1.065 6.988 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -4.108 1.811 5.586 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.615 1.867 7.262 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -2.894 2.238 9.100 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.170 2.327 8.668 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -2.225 3.739 8.416 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.444 3.819 6.029 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -4.294 4.325 7.290 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -3.779 4.267 5.588 1.00 1.27 H new ATOM 718 N PHE A 45 0.689 2.836 7.144 1.00 0.42 N ATOM 719 CA PHE A 45 1.862 2.283 7.746 1.00 0.46 C ATOM 720 C PHE A 45 1.920 2.696 9.177 1.00 0.68 C ATOM 721 O PHE A 45 2.196 3.846 9.514 1.00 1.50 O ATOM 722 CB PHE A 45 2.985 2.810 6.836 1.00 0.56 C ATOM 723 CG PHE A 45 4.355 2.383 7.238 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.647 1.044 7.138 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.412 3.251 7.377 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.917 0.541 7.300 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.689 2.766 7.539 1.00 1.33 C ATOM 728 CZ PHE A 45 6.948 1.416 7.546 1.00 1.02 C ATOM 0 H PHE A 45 0.588 3.838 7.308 1.00 0.42 H new ATOM 0 HA PHE A 45 1.918 1.196 7.803 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.797 2.474 5.816 1.00 0.56 H new ATOM 0 HB3 PHE A 45 2.946 3.899 6.825 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.843 0.356 6.923 1.00 1.08 H new ATOM 0 HD2 PHE A 45 5.239 4.317 7.359 1.00 1.19 H new ATOM 0 HE1 PHE A 45 6.101 -0.521 7.235 1.00 1.20 H new ATOM 0 HE2 PHE A 45 7.506 3.461 7.663 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.945 1.049 7.741 1.00 1.02 H new ATOM 738 N ALA A 46 1.432 1.803 10.056 1.00 0.81 N ATOM 739 CA ALA A 46 1.360 1.948 11.476 1.00 0.96 C ATOM 740 C ALA A 46 0.348 2.900 12.014 1.00 0.97 C ATOM 741 O ALA A 46 0.649 3.302 13.137 1.00 1.21 O ATOM 742 CB ALA A 46 2.749 2.357 11.996 1.00 1.20 C ATOM 0 H ALA A 46 1.057 0.906 9.746 1.00 0.81 H new ATOM 0 HA ALA A 46 1.028 0.973 11.833 1.00 0.96 H new ATOM 0 HB1 ALA A 46 2.713 2.472 13.079 1.00 1.20 H new ATOM 0 HB2 ALA A 46 3.476 1.587 11.737 1.00 1.20 H new ATOM 0 HB3 ALA A 46 3.044 3.302 11.540 1.00 1.20 H new ATOM 748 N GLY A 47 -0.784 3.214 11.358 1.00 0.99 N ATOM 749 CA GLY A 47 -1.643 4.227 11.889 1.00 1.10 C ATOM 750 C GLY A 47 -1.615 5.484 11.088 1.00 1.03 C ATOM 751 O GLY A 47 -2.620 6.185 10.995 1.00 1.30 O ATOM 0 H GLY A 47 -1.098 2.783 10.488 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -2.664 3.848 11.927 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -1.347 4.448 12.914 1.00 1.10 H new ATOM 755 N LYS A 48 -0.547 5.781 10.326 1.00 0.98 N ATOM 756 CA LYS A 48 -0.489 6.917 9.459 1.00 1.05 C ATOM 757 C LYS A 48 -0.858 6.436 8.097 1.00 0.84 C ATOM 758 O LYS A 48 -0.289 5.478 7.578 1.00 0.81 O ATOM 759 CB LYS A 48 0.881 7.612 9.400 1.00 1.42 C ATOM 760 CG LYS A 48 0.945 9.007 8.775 1.00 1.61 C ATOM 761 CD LYS A 48 2.095 9.945 9.149 1.00 1.87 C ATOM 762 CE LYS A 48 3.469 9.410 8.737 1.00 2.22 C ATOM 763 NZ LYS A 48 4.594 10.198 9.288 1.00 2.55 N ATOM 0 H LYS A 48 0.301 5.214 10.313 1.00 0.98 H new ATOM 0 HA LYS A 48 -1.172 7.670 9.851 1.00 1.05 H new ATOM 0 HB2 LYS A 48 1.265 7.683 10.418 1.00 1.42 H new ATOM 0 HB3 LYS A 48 1.562 6.965 8.846 1.00 1.42 H new ATOM 0 HG2 LYS A 48 0.965 8.880 7.693 1.00 1.61 H new ATOM 0 HG3 LYS A 48 0.014 9.518 9.019 1.00 1.61 H new ATOM 0 HD2 LYS A 48 1.933 10.914 8.677 1.00 1.87 H new ATOM 0 HD3 LYS A 48 2.085 10.110 10.226 1.00 1.87 H new ATOM 0 HE2 LYS A 48 3.563 8.376 9.068 1.00 2.22 H new ATOM 0 HE3 LYS A 48 3.537 9.404 7.649 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 5.495 9.785 8.973 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 4.527 11.180 8.952 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 4.552 10.184 10.327 1.00 2.55 H new ATOM 777 N GLN A 49 -1.761 7.124 7.376 1.00 0.84 N ATOM 778 CA GLN A 49 -2.006 6.952 5.978 1.00 0.80 C ATOM 779 C GLN A 49 -1.015 7.692 5.148 1.00 0.72 C ATOM 780 O GLN A 49 -0.727 8.881 5.283 1.00 0.83 O ATOM 781 CB GLN A 49 -3.396 7.519 5.644 1.00 1.03 C ATOM 782 CG GLN A 49 -3.909 7.042 4.284 1.00 1.67 C ATOM 783 CD GLN A 49 -4.436 8.224 3.484 1.00 1.92 C ATOM 784 OE1 GLN A 49 -5.635 8.481 3.389 1.00 2.24 O ATOM 785 NE2 GLN A 49 -3.539 9.045 2.873 1.00 2.48 N ATOM 0 H GLN A 49 -2.354 7.841 7.793 1.00 0.84 H new ATOM 0 HA GLN A 49 -1.933 5.887 5.758 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -4.102 7.223 6.420 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -3.352 8.608 5.651 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -3.106 6.550 3.735 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -4.699 6.304 4.422 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -2.540 8.849 2.940 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -3.865 9.856 2.348 1.00 2.48 H new ATOM 794 N LEU A 50 -0.463 6.962 4.163 1.00 0.69 N ATOM 795 CA LEU A 50 0.610 7.395 3.323 1.00 0.66 C ATOM 796 C LEU A 50 0.060 8.297 2.273 1.00 0.72 C ATOM 797 O LEU A 50 -0.937 7.925 1.656 1.00 0.90 O ATOM 798 CB LEU A 50 1.306 6.168 2.707 1.00 0.65 C ATOM 799 CG LEU A 50 1.947 5.208 3.722 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.358 3.883 3.055 1.00 0.77 C ATOM 801 CD2 LEU A 50 3.108 5.849 4.500 1.00 0.74 C ATOM 0 H LEU A 50 -0.783 6.019 3.941 1.00 0.69 H new ATOM 0 HA LEU A 50 1.353 7.946 3.899 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.577 5.614 2.116 1.00 0.65 H new ATOM 0 HB3 LEU A 50 2.078 6.514 2.019 1.00 0.65 H new ATOM 0 HG LEU A 50 1.182 4.980 4.465 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.808 3.226 3.799 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.477 3.401 2.630 1.00 0.77 H new ATOM 0 HD13 LEU A 50 3.080 4.083 2.263 1.00 0.77 H new ATOM 0 HD21 LEU A 50 3.521 5.124 5.201 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.885 6.162 3.802 1.00 0.74 H new ATOM 0 HD23 LEU A 50 2.743 6.717 5.049 1.00 0.74 H new ATOM 813 N GLU A 51 0.593 9.508 2.036 1.00 0.70 N ATOM 814 CA GLU A 51 0.105 10.335 0.975 1.00 0.76 C ATOM 815 C GLU A 51 0.671 9.912 -0.336 1.00 0.77 C ATOM 816 O GLU A 51 1.819 9.488 -0.470 1.00 1.23 O ATOM 817 CB GLU A 51 0.499 11.817 1.089 1.00 0.88 C ATOM 818 CG GLU A 51 0.100 12.404 2.444 1.00 1.35 C ATOM 819 CD GLU A 51 0.298 13.908 2.556 1.00 1.46 C ATOM 820 OE1 GLU A 51 0.987 14.398 1.621 1.00 1.94 O ATOM 821 OE2 GLU A 51 -0.171 14.457 3.589 1.00 1.89 O ATOM 0 H GLU A 51 1.358 9.914 2.575 1.00 0.70 H new ATOM 0 HA GLU A 51 -0.977 10.222 1.047 1.00 0.76 H new ATOM 0 HB2 GLU A 51 1.575 11.919 0.950 1.00 0.88 H new ATOM 0 HB3 GLU A 51 0.019 12.384 0.291 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -0.948 12.172 2.633 1.00 1.35 H new ATOM 0 HG3 GLU A 51 0.681 11.913 3.225 1.00 1.35 H new ATOM 828 N ASP A 52 -0.147 9.898 -1.403 1.00 0.66 N ATOM 829 CA ASP A 52 0.135 9.408 -2.716 1.00 0.65 C ATOM 830 C ASP A 52 1.380 9.842 -3.410 1.00 0.60 C ATOM 831 O ASP A 52 2.215 8.991 -3.714 1.00 0.62 O ATOM 832 CB ASP A 52 -1.148 9.689 -3.517 1.00 0.81 C ATOM 833 CG ASP A 52 -2.357 9.001 -2.899 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.782 9.370 -1.771 1.00 1.56 O ATOM 835 OD2 ASP A 52 -2.920 8.149 -3.638 1.00 1.44 O ATOM 0 H ASP A 52 -1.096 10.266 -1.338 1.00 0.66 H new ATOM 0 HA ASP A 52 0.388 8.351 -2.628 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.323 10.764 -3.560 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -1.019 9.346 -4.544 1.00 0.81 H new ATOM 840 N GLY A 53 1.559 11.169 -3.537 1.00 0.68 N ATOM 841 CA GLY A 53 2.746 11.787 -4.041 1.00 0.73 C ATOM 842 C GLY A 53 3.882 11.893 -3.082 1.00 0.72 C ATOM 843 O GLY A 53 4.591 12.899 -3.107 1.00 0.97 O ATOM 0 H GLY A 53 0.840 11.844 -3.275 1.00 0.68 H new ATOM 0 HA2 GLY A 53 3.083 11.226 -4.913 1.00 0.73 H new ATOM 0 HA3 GLY A 53 2.492 12.789 -4.386 1.00 0.73 H new ATOM 847 N ARG A 54 4.084 10.831 -2.282 1.00 0.64 N ATOM 848 CA ARG A 54 5.353 10.591 -1.667 1.00 0.63 C ATOM 849 C ARG A 54 5.959 9.306 -2.113 1.00 0.59 C ATOM 850 O ARG A 54 5.273 8.474 -2.706 1.00 0.62 O ATOM 851 CB ARG A 54 5.105 10.603 -0.149 1.00 0.69 C ATOM 852 CG ARG A 54 4.456 11.848 0.462 1.00 0.82 C ATOM 853 CD ARG A 54 5.291 13.130 0.410 1.00 1.18 C ATOM 854 NE ARG A 54 6.455 13.031 1.334 1.00 1.50 N ATOM 855 CZ ARG A 54 6.479 12.979 2.699 1.00 2.00 C ATOM 856 NH1 ARG A 54 5.507 13.504 3.500 1.00 2.48 N ATOM 857 NH2 ARG A 54 7.634 12.670 3.357 1.00 2.49 N ATOM 0 H ARG A 54 3.369 10.138 -2.061 1.00 0.64 H new ATOM 0 HA ARG A 54 6.070 11.360 -1.955 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.477 9.746 0.094 1.00 0.69 H new ATOM 0 HB3 ARG A 54 6.063 10.448 0.347 1.00 0.69 H new ATOM 0 HG2 ARG A 54 3.512 12.031 -0.051 1.00 0.82 H new ATOM 0 HG3 ARG A 54 4.216 11.635 1.504 1.00 0.82 H new ATOM 0 HD2 ARG A 54 5.641 13.302 -0.608 1.00 1.18 H new ATOM 0 HD3 ARG A 54 4.673 13.985 0.684 1.00 1.18 H new ATOM 0 HE ARG A 54 7.368 12.997 0.881 1.00 1.50 H new ATOM 0 HH11 ARG A 54 4.700 13.970 3.085 1.00 2.48 H new ATOM 0 HH12 ARG A 54 5.587 13.430 4.514 1.00 2.48 H new ATOM 0 HH21 ARG A 54 8.485 12.476 2.830 1.00 2.49 H new ATOM 0 HH22 ARG A 54 7.646 12.633 4.376 1.00 2.49 H new ATOM 871 N THR A 55 7.282 9.153 -1.926 1.00 0.63 N ATOM 872 CA THR A 55 7.955 7.919 -2.181 1.00 0.61 C ATOM 873 C THR A 55 8.168 7.045 -0.993 1.00 0.59 C ATOM 874 O THR A 55 7.984 7.445 0.156 1.00 0.64 O ATOM 875 CB THR A 55 9.272 8.007 -2.894 1.00 0.68 C ATOM 876 OG1 THR A 55 10.352 8.568 -2.163 1.00 0.75 O ATOM 877 CG2 THR A 55 9.194 8.735 -4.246 1.00 0.76 C ATOM 0 H THR A 55 7.894 9.898 -1.593 1.00 0.63 H new ATOM 0 HA THR A 55 7.221 7.470 -2.850 1.00 0.61 H new ATOM 0 HB THR A 55 9.491 6.949 -3.039 1.00 0.68 H new ATOM 0 HG1 THR A 55 11.157 8.574 -2.722 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.183 8.760 -4.703 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.503 8.208 -4.904 1.00 0.76 H new ATOM 0 HG23 THR A 55 8.840 9.754 -4.091 1.00 0.76 H new ATOM 885 N LEU A 56 8.655 5.813 -1.229 1.00 0.58 N ATOM 886 CA LEU A 56 8.980 4.869 -0.205 1.00 0.59 C ATOM 887 C LEU A 56 10.270 5.146 0.488 1.00 0.64 C ATOM 888 O LEU A 56 10.461 4.794 1.652 1.00 0.70 O ATOM 889 CB LEU A 56 8.929 3.430 -0.743 1.00 0.60 C ATOM 890 CG LEU A 56 7.526 2.979 -1.181 1.00 0.63 C ATOM 891 CD1 LEU A 56 7.606 1.545 -1.732 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.605 2.918 0.050 1.00 1.03 C ATOM 0 H LEU A 56 8.829 5.461 -2.170 1.00 0.58 H new ATOM 0 HA LEU A 56 8.211 4.984 0.559 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.609 3.345 -1.591 1.00 0.60 H new ATOM 0 HB3 LEU A 56 9.294 2.751 0.028 1.00 0.60 H new ATOM 0 HG LEU A 56 7.149 3.677 -1.929 1.00 0.63 H new ATOM 0 HD11 LEU A 56 6.614 1.219 -2.044 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.282 1.521 -2.587 1.00 1.05 H new ATOM 0 HD13 LEU A 56 7.979 0.877 -0.956 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.609 2.599 -0.256 1.00 1.03 H new ATOM 0 HD22 LEU A 56 7.008 2.207 0.771 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.544 3.905 0.508 1.00 1.03 H new ATOM 904 N SER A 57 11.186 5.842 -0.206 1.00 0.68 N ATOM 905 CA SER A 57 12.452 6.136 0.391 1.00 0.75 C ATOM 906 C SER A 57 12.244 7.286 1.316 1.00 0.76 C ATOM 907 O SER A 57 12.933 7.367 2.331 1.00 0.84 O ATOM 908 CB SER A 57 13.644 6.303 -0.566 1.00 0.84 C ATOM 909 OG SER A 57 14.814 6.561 0.194 1.00 1.19 O ATOM 0 H SER A 57 11.058 6.194 -1.155 1.00 0.68 H new ATOM 0 HA SER A 57 12.779 5.253 0.940 1.00 0.75 H new ATOM 0 HB2 SER A 57 13.775 5.402 -1.165 1.00 0.84 H new ATOM 0 HB3 SER A 57 13.458 7.122 -1.260 1.00 0.84 H new ATOM 0 HG SER A 57 15.579 6.667 -0.409 1.00 1.19 H new ATOM 915 N ASP A 58 11.323 8.196 0.953 1.00 0.75 N ATOM 916 CA ASP A 58 10.902 9.364 1.662 1.00 0.78 C ATOM 917 C ASP A 58 10.300 9.029 2.983 1.00 0.77 C ATOM 918 O ASP A 58 10.710 9.592 3.997 1.00 0.86 O ATOM 919 CB ASP A 58 9.987 10.267 0.816 1.00 0.83 C ATOM 920 CG ASP A 58 9.847 11.685 1.350 1.00 1.23 C ATOM 921 OD1 ASP A 58 10.512 12.069 2.349 1.00 1.90 O ATOM 922 OD2 ASP A 58 8.965 12.366 0.762 1.00 1.86 O ATOM 0 H ASP A 58 10.822 8.101 0.069 1.00 0.75 H new ATOM 0 HA ASP A 58 11.801 9.945 1.865 1.00 0.78 H new ATOM 0 HB2 ASP A 58 10.377 10.310 -0.201 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.998 9.812 0.759 1.00 0.83 H new ATOM 927 N TYR A 59 9.302 8.127 3.012 1.00 0.72 N ATOM 928 CA TYR A 59 8.591 7.609 4.140 1.00 0.73 C ATOM 929 C TYR A 59 9.289 6.622 5.010 1.00 0.76 C ATOM 930 O TYR A 59 8.823 6.045 5.990 1.00 0.89 O ATOM 931 CB TYR A 59 7.239 6.968 3.780 1.00 0.73 C ATOM 932 CG TYR A 59 6.233 8.057 3.635 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.959 8.859 4.718 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.368 8.054 2.567 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.844 9.663 4.752 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.230 8.824 2.634 1.00 0.70 C ATOM 937 CZ TYR A 59 3.991 9.692 3.674 1.00 0.74 C ATOM 938 OH TYR A 59 2.818 10.467 3.555 1.00 0.86 O ATOM 0 H TYR A 59 8.957 7.716 2.144 1.00 0.72 H new ATOM 0 HA TYR A 59 8.479 8.534 4.705 1.00 0.73 H new ATOM 0 HB2 TYR A 59 7.322 6.401 2.853 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.932 6.267 4.556 1.00 0.73 H new ATOM 0 HD1 TYR A 59 6.635 8.857 5.561 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.578 7.458 1.691 1.00 0.67 H new ATOM 0 HE1 TYR A 59 4.639 10.269 5.622 1.00 0.77 H new ATOM 0 HE2 TYR A 59 3.499 8.744 1.843 1.00 0.70 H new ATOM 0 HH TYR A 59 2.918 11.293 4.072 1.00 0.86 H new ATOM 948 N ASN A 60 10.477 6.208 4.534 1.00 0.74 N ATOM 949 CA ASN A 60 11.379 5.277 5.138 1.00 0.79 C ATOM 950 C ASN A 60 10.854 3.893 5.308 1.00 0.75 C ATOM 951 O ASN A 60 10.916 3.314 6.392 1.00 0.86 O ATOM 952 CB ASN A 60 12.005 5.735 6.466 1.00 0.95 C ATOM 953 CG ASN A 60 12.567 7.149 6.426 1.00 1.25 C ATOM 954 OD1 ASN A 60 12.252 8.002 7.254 1.00 1.84 O ATOM 955 ND2 ASN A 60 13.289 7.480 5.322 1.00 1.83 N ATOM 0 H ASN A 60 10.837 6.558 3.646 1.00 0.74 H new ATOM 0 HA ASN A 60 12.164 5.250 4.382 1.00 0.79 H new ATOM 0 HB2 ASN A 60 11.251 5.676 7.251 1.00 0.95 H new ATOM 0 HB3 ASN A 60 12.803 5.044 6.738 1.00 0.95 H new ATOM 0 HD21 ASN A 60 13.577 8.447 5.172 1.00 1.83 H new ATOM 0 HD22 ASN A 60 13.543 6.761 4.644 1.00 1.83 H new ATOM 962 N ILE A 61 10.235 3.402 4.220 1.00 0.67 N ATOM 963 CA ILE A 61 9.622 2.111 4.199 1.00 0.65 C ATOM 964 C ILE A 61 10.667 1.233 3.601 1.00 0.66 C ATOM 965 O ILE A 61 11.154 1.639 2.547 1.00 0.75 O ATOM 966 CB ILE A 61 8.367 2.210 3.384 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.389 2.951 4.311 1.00 0.70 C ATOM 968 CG2 ILE A 61 7.823 0.813 3.043 1.00 0.72 C ATOM 969 CD1 ILE A 61 6.227 3.551 3.521 1.00 0.82 C ATOM 0 H ILE A 61 10.159 3.911 3.339 1.00 0.67 H new ATOM 0 HA ILE A 61 9.317 1.715 5.168 1.00 0.65 H new ATOM 0 HB ILE A 61 8.524 2.717 2.432 1.00 0.63 H new ATOM 0 HG12 ILE A 61 7.004 2.262 5.063 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.917 3.742 4.844 1.00 0.70 H new ATOM 0 HG21 ILE A 61 6.913 0.911 2.452 1.00 0.72 H new ATOM 0 HG22 ILE A 61 8.569 0.262 2.471 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.601 0.274 3.964 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.552 4.068 4.203 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.613 4.258 2.786 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.686 2.755 3.009 1.00 0.82 H new ATOM 981 N GLN A 62 11.088 0.141 4.263 1.00 0.67 N ATOM 982 CA GLN A 62 12.166 -0.616 3.708 1.00 0.70 C ATOM 983 C GLN A 62 11.727 -1.965 3.247 1.00 0.62 C ATOM 984 O GLN A 62 10.544 -2.296 3.203 1.00 0.64 O ATOM 985 CB GLN A 62 13.312 -0.657 4.732 1.00 0.85 C ATOM 986 CG GLN A 62 13.027 -1.592 5.910 1.00 1.27 C ATOM 987 CD GLN A 62 14.219 -1.417 6.840 1.00 1.57 C ATOM 988 OE1 GLN A 62 15.301 -1.986 6.707 1.00 2.08 O ATOM 989 NE2 GLN A 62 13.981 -0.538 7.850 1.00 2.16 N ATOM 0 H GLN A 62 10.704 -0.206 5.142 1.00 0.67 H new ATOM 0 HA GLN A 62 12.533 -0.129 2.805 1.00 0.70 H new ATOM 0 HB2 GLN A 62 14.226 -0.978 4.233 1.00 0.85 H new ATOM 0 HB3 GLN A 62 13.491 0.350 5.109 1.00 0.85 H new ATOM 0 HG2 GLN A 62 12.094 -1.328 6.408 1.00 1.27 H new ATOM 0 HG3 GLN A 62 12.931 -2.626 5.580 1.00 1.27 H new ATOM 0 HE21 GLN A 62 13.070 -0.085 7.928 1.00 2.16 H new ATOM 0 HE22 GLN A 62 14.713 -0.332 8.530 1.00 2.16 H new ATOM 998 N LYS A 63 12.638 -2.833 2.769 1.00 0.64 N ATOM 999 CA LYS A 63 12.350 -4.184 2.400 1.00 0.62 C ATOM 1000 C LYS A 63 11.714 -4.902 3.541 1.00 0.59 C ATOM 1001 O LYS A 63 11.939 -4.728 4.738 1.00 0.66 O ATOM 1002 CB LYS A 63 13.600 -4.963 1.957 1.00 0.74 C ATOM 1003 CG LYS A 63 14.521 -5.426 3.087 1.00 0.89 C ATOM 1004 CD LYS A 63 15.696 -6.173 2.455 1.00 1.11 C ATOM 1005 CE LYS A 63 16.339 -7.138 3.454 1.00 1.47 C ATOM 1006 NZ LYS A 63 17.546 -7.837 2.957 1.00 2.12 N ATOM 0 H LYS A 63 13.617 -2.581 2.634 1.00 0.64 H new ATOM 0 HA LYS A 63 11.670 -4.134 1.549 1.00 0.62 H new ATOM 0 HB2 LYS A 63 13.280 -5.838 1.391 1.00 0.74 H new ATOM 0 HB3 LYS A 63 14.176 -4.336 1.276 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.877 -4.572 3.664 1.00 0.89 H new ATOM 0 HG3 LYS A 63 13.982 -6.075 3.777 1.00 0.89 H new ATOM 0 HD2 LYS A 63 15.351 -6.726 1.581 1.00 1.11 H new ATOM 0 HD3 LYS A 63 16.440 -5.457 2.106 1.00 1.11 H new ATOM 0 HE2 LYS A 63 16.603 -6.583 4.354 1.00 1.47 H new ATOM 0 HE3 LYS A 63 15.599 -7.884 3.745 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 17.912 -8.468 3.699 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 17.301 -8.398 2.116 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 18.274 -7.138 2.707 1.00 2.12 H new ATOM 1020 N GLU A 64 10.685 -5.672 3.146 1.00 0.57 N ATOM 1021 CA GLU A 64 9.962 -6.639 3.914 1.00 0.58 C ATOM 1022 C GLU A 64 8.996 -6.035 4.873 1.00 0.56 C ATOM 1023 O GLU A 64 8.371 -6.634 5.746 1.00 0.70 O ATOM 1024 CB GLU A 64 10.807 -7.758 4.546 1.00 0.72 C ATOM 1025 CG GLU A 64 11.772 -8.508 3.626 1.00 0.96 C ATOM 1026 CD GLU A 64 12.419 -9.737 4.249 1.00 1.18 C ATOM 1027 OE1 GLU A 64 12.068 -10.110 5.401 1.00 1.69 O ATOM 1028 OE2 GLU A 64 13.386 -10.312 3.683 1.00 1.71 O ATOM 0 H GLU A 64 10.325 -5.610 2.194 1.00 0.57 H new ATOM 0 HA GLU A 64 9.370 -7.155 3.158 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.386 -7.325 5.362 1.00 0.72 H new ATOM 0 HB3 GLU A 64 10.127 -8.486 4.989 1.00 0.72 H new ATOM 0 HG2 GLU A 64 11.234 -8.813 2.729 1.00 0.96 H new ATOM 0 HG3 GLU A 64 12.557 -7.822 3.309 1.00 0.96 H new ATOM 1035 N SER A 65 8.734 -4.726 4.706 1.00 0.51 N ATOM 1036 CA SER A 65 7.982 -3.968 5.659 1.00 0.51 C ATOM 1037 C SER A 65 6.540 -4.267 5.431 1.00 0.43 C ATOM 1038 O SER A 65 6.081 -4.248 4.290 1.00 0.50 O ATOM 1039 CB SER A 65 8.145 -2.440 5.624 1.00 0.65 C ATOM 1040 OG SER A 65 9.450 -1.961 5.914 1.00 1.04 O ATOM 0 H SER A 65 9.048 -4.186 3.899 1.00 0.51 H new ATOM 0 HA SER A 65 8.370 -4.273 6.631 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.856 -2.083 4.635 1.00 0.65 H new ATOM 0 HB3 SER A 65 7.448 -2.001 6.337 1.00 0.65 H new ATOM 0 HG SER A 65 10.025 -2.083 5.130 1.00 1.04 H new ATOM 1046 N THR A 66 5.684 -4.561 6.425 1.00 0.45 N ATOM 1047 CA THR A 66 4.295 -4.818 6.202 1.00 0.45 C ATOM 1048 C THR A 66 3.452 -3.590 6.175 1.00 0.43 C ATOM 1049 O THR A 66 3.217 -2.846 7.126 1.00 0.58 O ATOM 1050 CB THR A 66 3.587 -5.687 7.201 1.00 0.61 C ATOM 1051 OG1 THR A 66 4.215 -6.951 7.357 1.00 0.79 O ATOM 1052 CG2 THR A 66 2.153 -6.033 6.768 1.00 0.78 C ATOM 0 H THR A 66 5.962 -4.622 7.404 1.00 0.45 H new ATOM 0 HA THR A 66 4.374 -5.327 5.241 1.00 0.45 H new ATOM 0 HB THR A 66 3.608 -5.099 8.119 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.722 -7.482 8.017 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.686 -6.663 7.525 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.576 -5.115 6.653 1.00 0.78 H new ATOM 0 HG23 THR A 66 2.179 -6.567 5.818 1.00 0.78 H new ATOM 1060 N LEU A 67 2.902 -3.330 4.976 1.00 0.38 N ATOM 1061 CA LEU A 67 1.963 -2.285 4.709 1.00 0.38 C ATOM 1062 C LEU A 67 0.564 -2.780 4.845 1.00 0.37 C ATOM 1063 O LEU A 67 0.370 -3.994 4.805 1.00 0.50 O ATOM 1064 CB LEU A 67 2.149 -1.652 3.319 1.00 0.46 C ATOM 1065 CG LEU A 67 3.305 -0.643 3.397 1.00 0.65 C ATOM 1066 CD1 LEU A 67 4.745 -1.155 3.578 1.00 1.40 C ATOM 1067 CD2 LEU A 67 3.416 0.186 2.106 1.00 1.31 C ATOM 0 H LEU A 67 3.125 -3.880 4.147 1.00 0.38 H new ATOM 0 HA LEU A 67 2.155 -1.511 5.452 1.00 0.38 H new ATOM 0 HB2 LEU A 67 2.366 -2.421 2.578 1.00 0.46 H new ATOM 0 HB3 LEU A 67 1.232 -1.155 3.003 1.00 0.46 H new ATOM 0 HG LEU A 67 3.006 -0.115 4.302 1.00 0.65 H new ATOM 0 HD11 LEU A 67 5.431 -0.308 3.612 1.00 1.40 H new ATOM 0 HD12 LEU A 67 4.817 -1.718 4.509 1.00 1.40 H new ATOM 0 HD13 LEU A 67 5.009 -1.802 2.741 1.00 1.40 H new ATOM 0 HD21 LEU A 67 4.244 0.890 2.195 1.00 1.31 H new ATOM 0 HD22 LEU A 67 3.595 -0.479 1.261 1.00 1.31 H new ATOM 0 HD23 LEU A 67 2.488 0.736 1.946 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.442 -1.906 5.027 1.00 0.35 N ATOM 1080 CA HIS A 68 -1.784 -2.342 5.262 1.00 0.37 C ATOM 1081 C HIS A 68 -2.683 -1.626 4.313 1.00 0.35 C ATOM 1082 O HIS A 68 -2.755 -0.402 4.212 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.239 -1.965 6.683 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.664 -2.825 7.769 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -0.319 -3.129 7.794 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -2.142 -3.384 8.913 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -0.035 -3.784 8.952 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -1.137 -3.966 9.657 1.00 1.51 N ATOM 0 H HIS A 68 -0.325 -0.893 5.011 1.00 0.35 H new ATOM 0 HA HIS A 68 -1.825 -3.424 5.134 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -1.965 -0.928 6.875 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.327 -2.022 6.730 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -3.182 -3.373 9.204 1.00 1.48 H new ATOM 0 HE1 HIS A 68 0.950 -4.109 9.252 1.00 1.41 H new ATOM 0 HE2 HIS A 68 -1.226 -4.436 10.558 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.459 -2.353 3.492 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.449 -1.952 2.540 1.00 0.38 C ATOM 1098 C LEU A 69 -5.780 -1.979 3.209 1.00 0.41 C ATOM 1099 O LEU A 69 -6.174 -2.949 3.858 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.487 -2.905 1.333 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.581 -2.689 0.273 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.223 -1.407 -0.498 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.622 -3.786 -0.805 1.00 1.14 C ATOM 0 H LEU A 69 -3.376 -3.370 3.501 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.203 -0.953 2.181 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.521 -2.847 0.832 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.588 -3.921 1.714 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.532 -2.668 0.805 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -5.978 -1.219 -1.262 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -5.188 -0.565 0.193 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.249 -1.528 -0.972 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -6.417 -3.567 -1.517 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.666 -3.819 -1.327 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -5.812 -4.751 -0.335 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.511 -0.852 3.170 1.00 0.45 N ATOM 1116 CA VAL A 70 -7.893 -0.696 3.505 1.00 0.56 C ATOM 1117 C VAL A 70 -8.489 -0.055 2.300 1.00 0.55 C ATOM 1118 O VAL A 70 -7.812 0.586 1.499 1.00 0.58 O ATOM 1119 CB VAL A 70 -8.145 -0.023 4.821 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -7.540 -0.890 5.939 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.508 1.376 4.891 1.00 0.97 C ATOM 0 H VAL A 70 -6.095 0.032 2.876 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.384 -1.647 3.710 1.00 0.56 H new ATOM 0 HB VAL A 70 -9.223 0.091 4.938 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -7.715 -0.414 6.904 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -8.008 -1.874 5.930 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -6.468 -0.997 5.776 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -7.718 1.823 5.863 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -6.430 1.292 4.755 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -7.925 2.005 4.104 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.822 -0.188 2.173 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.520 0.373 1.059 1.00 0.84 C ATOM 1133 C LEU A 71 -11.450 1.416 1.575 1.00 0.85 C ATOM 1134 O LEU A 71 -12.212 1.217 2.520 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.384 -0.676 0.336 1.00 1.26 C ATOM 1136 CG LEU A 71 -10.529 -1.762 -0.338 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -11.435 -2.605 -1.250 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -9.351 -1.151 -1.116 1.00 2.78 C ATOM 0 H LEU A 71 -10.414 -0.683 2.840 1.00 0.73 H new ATOM 0 HA LEU A 71 -9.781 0.769 0.363 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -12.063 -1.141 1.051 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -12.001 -0.182 -0.415 1.00 1.26 H new ATOM 0 HG LEU A 71 -10.090 -2.404 0.426 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -10.842 -3.380 -1.736 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -12.221 -3.069 -0.654 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -11.885 -1.964 -2.008 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -8.769 -1.948 -1.579 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -9.732 -0.484 -1.889 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -8.716 -0.588 -0.432 1.00 2.78 H new ATOM 1150 N ARG A 72 -11.555 2.559 0.872 1.00 0.92 N ATOM 1151 CA ARG A 72 -12.379 3.681 1.199 1.00 1.10 C ATOM 1152 C ARG A 72 -13.575 3.535 0.322 1.00 1.35 C ATOM 1153 O ARG A 72 -13.459 3.471 -0.901 1.00 1.56 O ATOM 1154 CB ARG A 72 -11.603 4.978 0.915 1.00 1.34 C ATOM 1155 CG ARG A 72 -12.467 6.240 0.954 1.00 1.65 C ATOM 1156 CD ARG A 72 -11.847 7.375 0.138 1.00 1.99 C ATOM 1157 NE ARG A 72 -12.759 8.542 0.302 1.00 2.54 N ATOM 1158 CZ ARG A 72 -13.945 8.684 -0.361 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -14.253 7.823 -1.374 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -14.681 9.817 -0.172 1.00 3.75 N ATOM 0 H ARG A 72 -11.025 2.708 0.013 1.00 0.92 H new ATOM 0 HA ARG A 72 -12.671 3.722 2.248 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -10.800 5.077 1.646 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -11.134 4.901 -0.066 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -13.460 6.013 0.566 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -12.594 6.562 1.987 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -10.844 7.610 0.495 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -11.755 7.096 -0.912 1.00 1.99 H new ATOM 0 HE ARG A 72 -12.481 9.280 0.949 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -13.600 7.082 -1.630 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -15.136 7.920 -1.875 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -14.344 10.545 0.458 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -15.568 9.936 -0.661 1.00 3.75 H new ATOM 1174 N LEU A 73 -14.780 3.630 0.911 1.00 1.54 N ATOM 1175 CA LEU A 73 -15.996 3.681 0.159 1.00 1.93 C ATOM 1176 C LEU A 73 -16.621 5.015 0.387 1.00 2.13 C ATOM 1177 O LEU A 73 -16.869 5.783 -0.541 1.00 2.57 O ATOM 1178 CB LEU A 73 -16.957 2.592 0.664 1.00 2.23 C ATOM 1179 CG LEU A 73 -18.207 2.318 -0.191 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -17.837 1.692 -1.546 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -19.115 1.435 0.682 1.00 3.14 C ATOM 0 H LEU A 73 -14.913 3.672 1.921 1.00 1.54 H new ATOM 0 HA LEU A 73 -15.792 3.522 -0.900 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -16.397 1.661 0.755 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -17.285 2.867 1.667 1.00 2.23 H new ATOM 0 HG LEU A 73 -18.733 3.232 -0.466 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -18.744 1.512 -2.123 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -17.186 2.372 -2.095 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -17.319 0.748 -1.381 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -20.028 1.199 0.135 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -18.593 0.511 0.932 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -19.368 1.968 1.599 1.00 3.14 H new ATOM 1193 N ARG A 74 -16.866 5.427 1.644 1.00 2.32 N ATOM 1194 CA ARG A 74 -17.399 6.692 2.041 1.00 2.55 C ATOM 1195 C ARG A 74 -16.284 7.525 2.572 1.00 2.58 C ATOM 1196 O ARG A 74 -16.131 8.722 2.333 1.00 3.08 O ATOM 1197 CB ARG A 74 -18.381 6.387 3.185 1.00 3.29 C ATOM 1198 CG ARG A 74 -19.054 7.609 3.812 1.00 4.01 C ATOM 1199 CD ARG A 74 -20.029 7.347 4.961 1.00 4.67 C ATOM 1200 NE ARG A 74 -20.244 8.746 5.426 1.00 5.36 N ATOM 1201 CZ ARG A 74 -20.150 8.996 6.764 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -19.791 8.144 7.768 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -20.287 10.311 7.108 1.00 6.80 N ATOM 0 H ARG A 74 -16.675 4.825 2.445 1.00 2.32 H new ATOM 0 HA ARG A 74 -17.883 7.217 1.217 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -19.156 5.719 2.808 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -17.847 5.846 3.966 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -18.273 8.278 4.175 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -19.590 8.142 3.027 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -20.951 6.870 4.628 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -19.602 6.709 5.735 1.00 4.67 H new ATOM 0 HE ARG A 74 -20.455 9.493 4.765 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -19.549 7.177 7.554 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -19.765 8.475 8.733 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -20.446 11.013 6.386 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -20.231 10.591 8.087 1.00 6.80 H new ATOM 1217 N GLY A 75 -15.408 6.885 3.367 1.00 2.73 N ATOM 1218 CA GLY A 75 -14.344 7.521 4.080 1.00 3.22 C ATOM 1219 C GLY A 75 -13.558 6.580 4.927 1.00 3.16 C ATOM 1220 O GLY A 75 -13.153 5.478 4.560 1.00 3.57 O ATOM 0 H GLY A 75 -15.443 5.877 3.520 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -13.675 8.003 3.367 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -14.758 8.308 4.711 1.00 3.22 H new ATOM 1224 N GLY A 76 -13.223 7.028 6.150 1.00 3.14 N ATOM 1225 CA GLY A 76 -12.525 6.207 7.091 1.00 3.37 C ATOM 1226 C GLY A 76 -12.643 6.828 8.475 1.00 3.48 C ATOM 1227 O GLY A 76 -12.230 8.009 8.626 1.00 3.87 O ATOM 1228 OXT GLY A 76 -12.941 6.125 9.478 1.00 3.70 O ATOM 0 H GLY A 76 -13.437 7.966 6.489 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -12.942 5.200 7.094 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -11.476 6.117 6.807 1.00 3.37 H new TER 1232 GLY A 76