USER MOD reduce.3.24.130724 H: found=0, std=0, add=564, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 565 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 21 LYS NZ :NH3+ 155:sc= -6.27! (180deg=-7.89!) USER MOD Set 1.2: A 34 THR OG1 : rot -130:sc= 0.0897 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -3.41 X(o=-3.4,f=-3.2!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 41:sc= 0.807 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.0713 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 MET CE :methyl -128:sc= -4.02! (180deg=-11.5!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -3.04 K(o=-3,f=-0.9) USER MOD Single : A 42 ASN : amide:sc= -1.36 K(o=-1.4,f=-0.011) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.0727 USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 51 MET CE :methyl -174:sc= 0 (180deg=-0.0581) USER MOD Single : A 53 ASN : amide:sc=-0.00803 X(o=-0.008,f=0.018) USER MOD Single : A 62 THR OG1 : rot 180:sc= -0.536 USER MOD Single : A 70 THR OG1 : rot 90:sc= 0.385 USER MOD Single : A 71 MET CE :methyl -158:sc= -0.824 (180deg=-1.53) USER MOD Single : A 72 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 40 N LEU A 4 -16.897 4.831 4.124 1.00 0.94 N ATOM 41 CA LEU A 4 -15.637 4.378 4.690 1.00 0.65 C ATOM 42 C LEU A 4 -14.480 4.983 3.893 1.00 0.53 C ATOM 43 O LEU A 4 -13.570 5.578 4.468 1.00 0.65 O ATOM 44 CB LEU A 4 -15.601 2.851 4.763 1.00 1.23 C ATOM 45 CG LEU A 4 -14.224 2.222 4.985 1.00 0.83 C ATOM 46 CD1 LEU A 4 -13.312 2.462 3.780 1.00 1.89 C ATOM 47 CD2 LEU A 4 -13.596 2.723 6.287 1.00 1.94 C ATOM 0 HA LEU A 4 -15.533 4.725 5.718 1.00 0.65 H new ATOM 0 HB2 LEU A 4 -16.259 2.530 5.570 1.00 1.23 H new ATOM 0 HB3 LEU A 4 -16.015 2.453 3.837 1.00 1.23 H new ATOM 0 HG LEU A 4 -14.352 1.144 5.083 1.00 0.83 H new ATOM 0 HD11 LEU A 4 -12.339 2.005 3.963 1.00 1.89 H new ATOM 0 HD12 LEU A 4 -13.760 2.018 2.891 1.00 1.89 H new ATOM 0 HD13 LEU A 4 -13.186 3.534 3.627 1.00 1.89 H new ATOM 0 HD21 LEU A 4 -12.618 2.261 6.421 1.00 1.94 H new ATOM 0 HD22 LEU A 4 -13.482 3.806 6.243 1.00 1.94 H new ATOM 0 HD23 LEU A 4 -14.240 2.460 7.126 1.00 1.94 H new ATOM 59 N THR A 5 -14.552 4.810 2.581 1.00 0.57 N ATOM 60 CA THR A 5 -13.521 5.332 1.700 1.00 0.55 C ATOM 61 C THR A 5 -13.392 6.847 1.868 1.00 0.47 C ATOM 62 O THR A 5 -12.353 7.424 1.552 1.00 0.48 O ATOM 63 CB THR A 5 -13.862 4.906 0.270 1.00 0.77 C ATOM 64 OG1 THR A 5 -12.595 4.810 -0.375 1.00 1.99 O ATOM 65 CG2 THR A 5 -14.594 6.000 -0.508 1.00 1.54 C ATOM 0 H THR A 5 -15.308 4.316 2.107 1.00 0.57 H new ATOM 0 HA THR A 5 -12.542 4.925 1.952 1.00 0.55 H new ATOM 0 HB THR A 5 -14.477 4.006 0.296 1.00 0.77 H new ATOM 0 HG1 THR A 5 -12.723 4.537 -1.308 1.00 1.99 H new ATOM 0 HG21 THR A 5 -14.812 5.646 -1.516 1.00 1.54 H new ATOM 0 HG22 THR A 5 -15.527 6.246 0.000 1.00 1.54 H new ATOM 0 HG23 THR A 5 -13.966 6.889 -0.564 1.00 1.54 H new ATOM 73 N GLU A 6 -14.463 7.448 2.365 1.00 0.50 N ATOM 74 CA GLU A 6 -14.482 8.885 2.579 1.00 0.53 C ATOM 75 C GLU A 6 -13.446 9.279 3.634 1.00 0.45 C ATOM 76 O GLU A 6 -12.525 10.042 3.350 1.00 0.47 O ATOM 77 CB GLU A 6 -15.880 9.361 2.979 1.00 0.68 C ATOM 78 CG GLU A 6 -15.870 10.847 3.345 1.00 0.97 C ATOM 79 CD GLU A 6 -16.549 11.083 4.696 1.00 2.23 C ATOM 80 OE1 GLU A 6 -17.655 10.531 4.880 1.00 2.82 O ATOM 81 OE2 GLU A 6 -15.946 11.811 5.514 1.00 3.63 O ATOM 0 H GLU A 6 -15.323 6.966 2.626 1.00 0.50 H new ATOM 0 HA GLU A 6 -14.221 9.376 1.641 1.00 0.53 H new ATOM 0 HB2 GLU A 6 -16.575 9.190 2.157 1.00 0.68 H new ATOM 0 HB3 GLU A 6 -16.238 8.777 3.826 1.00 0.68 H new ATOM 0 HG2 GLU A 6 -14.843 11.209 3.382 1.00 0.97 H new ATOM 0 HG3 GLU A 6 -16.382 11.419 2.572 1.00 0.97 H new ATOM 88 N GLU A 7 -13.632 8.740 4.830 1.00 0.47 N ATOM 89 CA GLU A 7 -12.725 9.025 5.929 1.00 0.52 C ATOM 90 C GLU A 7 -11.368 8.363 5.683 1.00 0.46 C ATOM 91 O GLU A 7 -10.335 8.883 6.101 1.00 0.49 O ATOM 92 CB GLU A 7 -13.321 8.573 7.264 1.00 0.70 C ATOM 93 CG GLU A 7 -13.789 7.118 7.191 1.00 0.74 C ATOM 94 CD GLU A 7 -13.750 6.460 8.571 1.00 1.14 C ATOM 95 OE1 GLU A 7 -12.707 6.610 9.243 1.00 1.87 O ATOM 96 OE2 GLU A 7 -14.765 5.821 8.924 1.00 1.75 O ATOM 0 H GLU A 7 -14.398 8.107 5.062 1.00 0.47 H new ATOM 0 HA GLU A 7 -12.577 10.104 5.981 1.00 0.52 H new ATOM 0 HB2 GLU A 7 -12.577 8.680 8.053 1.00 0.70 H new ATOM 0 HB3 GLU A 7 -14.161 9.216 7.528 1.00 0.70 H new ATOM 0 HG2 GLU A 7 -14.803 7.078 6.794 1.00 0.74 H new ATOM 0 HG3 GLU A 7 -13.154 6.562 6.501 1.00 0.74 H new ATOM 103 N GLN A 8 -11.415 7.225 5.005 1.00 0.47 N ATOM 104 CA GLN A 8 -10.202 6.487 4.698 1.00 0.48 C ATOM 105 C GLN A 8 -9.355 7.256 3.682 1.00 0.43 C ATOM 106 O GLN A 8 -8.158 7.450 3.887 1.00 0.53 O ATOM 107 CB GLN A 8 -10.529 5.082 4.187 1.00 0.55 C ATOM 108 CG GLN A 8 -10.522 4.067 5.332 1.00 1.78 C ATOM 109 CD GLN A 8 -9.093 3.768 5.791 1.00 2.01 C ATOM 110 OE1 GLN A 8 -8.405 4.606 6.351 1.00 2.78 O ATOM 111 NE2 GLN A 8 -8.686 2.531 5.522 1.00 2.59 N ATOM 0 H GLN A 8 -12.274 6.797 4.660 1.00 0.47 H new ATOM 0 HA GLN A 8 -9.624 6.379 5.616 1.00 0.48 H new ATOM 0 HB2 GLN A 8 -11.506 5.085 3.705 1.00 0.55 H new ATOM 0 HB3 GLN A 8 -9.801 4.788 3.431 1.00 0.55 H new ATOM 0 HG2 GLN A 8 -11.103 4.454 6.169 1.00 1.78 H new ATOM 0 HG3 GLN A 8 -11.004 3.145 5.008 1.00 1.78 H new ATOM 0 HE21 GLN A 8 -9.313 1.879 5.050 1.00 2.59 H new ATOM 0 HE22 GLN A 8 -7.747 2.234 5.787 1.00 2.59 H new ATOM 120 N ILE A 9 -10.009 7.672 2.609 1.00 0.38 N ATOM 121 CA ILE A 9 -9.331 8.416 1.560 1.00 0.37 C ATOM 122 C ILE A 9 -8.486 9.523 2.192 1.00 0.41 C ATOM 123 O ILE A 9 -7.338 9.732 1.802 1.00 0.72 O ATOM 124 CB ILE A 9 -10.339 8.925 0.527 1.00 0.49 C ATOM 125 CG1 ILE A 9 -10.740 7.811 -0.442 1.00 1.41 C ATOM 126 CG2 ILE A 9 -9.799 10.155 -0.205 1.00 2.00 C ATOM 127 CD1 ILE A 9 -9.716 7.672 -1.571 1.00 2.61 C ATOM 0 H ILE A 9 -11.002 7.508 2.442 1.00 0.38 H new ATOM 0 HA ILE A 9 -8.648 7.767 1.012 1.00 0.37 H new ATOM 0 HB ILE A 9 -11.242 9.234 1.053 1.00 0.49 H new ATOM 0 HG12 ILE A 9 -10.823 6.867 0.097 1.00 1.41 H new ATOM 0 HG13 ILE A 9 -11.723 8.025 -0.862 1.00 1.41 H new ATOM 0 HG21 ILE A 9 -10.534 10.497 -0.933 1.00 2.00 H new ATOM 0 HG22 ILE A 9 -9.604 10.950 0.515 1.00 2.00 H new ATOM 0 HG23 ILE A 9 -8.873 9.896 -0.718 1.00 2.00 H new ATOM 0 HD11 ILE A 9 -10.025 6.873 -2.246 1.00 2.61 H new ATOM 0 HD12 ILE A 9 -9.654 8.610 -2.123 1.00 2.61 H new ATOM 0 HD13 ILE A 9 -8.740 7.434 -1.149 1.00 2.61 H new ATOM 139 N ALA A 10 -9.085 10.205 3.157 1.00 0.37 N ATOM 140 CA ALA A 10 -8.401 11.285 3.847 1.00 0.56 C ATOM 141 C ALA A 10 -7.120 10.747 4.486 1.00 0.64 C ATOM 142 O ALA A 10 -6.084 11.410 4.463 1.00 0.88 O ATOM 143 CB ALA A 10 -9.345 11.914 4.874 1.00 0.65 C ATOM 0 H ALA A 10 -10.037 10.030 3.478 1.00 0.37 H new ATOM 0 HA ALA A 10 -8.115 12.068 3.145 1.00 0.56 H new ATOM 0 HB1 ALA A 10 -8.832 12.724 5.392 1.00 0.65 H new ATOM 0 HB2 ALA A 10 -10.225 12.308 4.366 1.00 0.65 H new ATOM 0 HB3 ALA A 10 -9.652 11.158 5.597 1.00 0.65 H new ATOM 149 N GLU A 11 -7.232 9.549 5.041 1.00 0.73 N ATOM 150 CA GLU A 11 -6.095 8.914 5.685 1.00 1.04 C ATOM 151 C GLU A 11 -5.062 8.488 4.640 1.00 0.94 C ATOM 152 O GLU A 11 -3.870 8.746 4.799 1.00 1.13 O ATOM 153 CB GLU A 11 -6.541 7.721 6.533 1.00 1.37 C ATOM 154 CG GLU A 11 -7.037 8.178 7.906 1.00 1.82 C ATOM 155 CD GLU A 11 -7.885 7.094 8.572 1.00 2.40 C ATOM 156 OE1 GLU A 11 -8.872 6.672 7.931 1.00 3.77 O ATOM 157 OE2 GLU A 11 -7.529 6.711 9.707 1.00 2.33 O ATOM 0 H GLU A 11 -8.093 9.002 5.058 1.00 0.73 H new ATOM 0 HA GLU A 11 -5.629 9.639 6.353 1.00 1.04 H new ATOM 0 HB2 GLU A 11 -7.335 7.180 6.017 1.00 1.37 H new ATOM 0 HB3 GLU A 11 -5.710 7.027 6.655 1.00 1.37 H new ATOM 0 HG2 GLU A 11 -6.185 8.420 8.542 1.00 1.82 H new ATOM 0 HG3 GLU A 11 -7.625 9.090 7.799 1.00 1.82 H new ATOM 164 N PHE A 12 -5.557 7.842 3.594 1.00 0.74 N ATOM 165 CA PHE A 12 -4.692 7.378 2.523 1.00 0.67 C ATOM 166 C PHE A 12 -3.953 8.548 1.870 1.00 0.58 C ATOM 167 O PHE A 12 -2.753 8.463 1.613 1.00 0.65 O ATOM 168 CB PHE A 12 -5.591 6.712 1.479 1.00 0.68 C ATOM 169 CG PHE A 12 -6.304 5.456 1.983 1.00 0.95 C ATOM 170 CD1 PHE A 12 -5.712 4.668 2.920 1.00 0.94 C ATOM 171 CD2 PHE A 12 -7.530 5.127 1.494 1.00 2.31 C ATOM 172 CE1 PHE A 12 -6.374 3.502 3.388 1.00 1.34 C ATOM 173 CE2 PHE A 12 -8.192 3.961 1.962 1.00 3.17 C ATOM 174 CZ PHE A 12 -7.600 3.173 2.899 1.00 2.53 C ATOM 0 H PHE A 12 -6.546 7.629 3.466 1.00 0.74 H new ATOM 0 HA PHE A 12 -3.947 6.688 2.919 1.00 0.67 H new ATOM 0 HB2 PHE A 12 -6.338 7.432 1.145 1.00 0.68 H new ATOM 0 HB3 PHE A 12 -4.989 6.451 0.609 1.00 0.68 H new ATOM 0 HD1 PHE A 12 -4.739 4.929 3.308 1.00 0.94 H new ATOM 0 HD2 PHE A 12 -8.000 5.753 0.750 1.00 2.31 H new ATOM 0 HE1 PHE A 12 -5.904 2.876 4.132 1.00 1.34 H new ATOM 0 HE2 PHE A 12 -9.165 3.700 1.574 1.00 3.17 H new ATOM 0 HZ PHE A 12 -8.103 2.286 3.255 1.00 2.53 H new ATOM 184 N LYS A 13 -4.700 9.613 1.619 1.00 0.60 N ATOM 185 CA LYS A 13 -4.130 10.798 1.000 1.00 0.58 C ATOM 186 C LYS A 13 -2.744 11.060 1.592 1.00 0.73 C ATOM 187 O LYS A 13 -1.752 11.096 0.865 1.00 0.74 O ATOM 188 CB LYS A 13 -5.088 11.983 1.131 1.00 0.60 C ATOM 189 CG LYS A 13 -4.768 13.064 0.095 1.00 0.84 C ATOM 190 CD LYS A 13 -6.009 13.421 -0.726 1.00 0.99 C ATOM 191 CE LYS A 13 -6.968 14.297 0.082 1.00 2.23 C ATOM 192 NZ LYS A 13 -6.584 15.722 -0.026 1.00 3.21 N ATOM 0 H LYS A 13 -5.695 9.680 1.833 1.00 0.60 H new ATOM 0 HA LYS A 13 -3.996 10.642 -0.070 1.00 0.58 H new ATOM 0 HB2 LYS A 13 -6.115 11.641 1.000 1.00 0.60 H new ATOM 0 HB3 LYS A 13 -5.017 12.403 2.134 1.00 0.60 H new ATOM 0 HG2 LYS A 13 -4.392 13.955 0.598 1.00 0.84 H new ATOM 0 HG3 LYS A 13 -3.977 12.714 -0.568 1.00 0.84 H new ATOM 0 HD2 LYS A 13 -5.710 13.945 -1.634 1.00 0.99 H new ATOM 0 HD3 LYS A 13 -6.518 12.509 -1.037 1.00 0.99 H new ATOM 0 HE2 LYS A 13 -7.987 14.160 -0.280 1.00 2.23 H new ATOM 0 HE3 LYS A 13 -6.957 13.990 1.128 1.00 2.23 H new ATOM 0 HZ1 LYS A 13 -7.245 16.303 0.528 1.00 3.21 H new ATOM 0 HZ2 LYS A 13 -5.619 15.850 0.341 1.00 3.21 H new ATOM 0 HZ3 LYS A 13 -6.617 16.016 -1.023 1.00 3.21 H new ATOM 206 N GLU A 14 -2.719 11.236 2.905 1.00 0.88 N ATOM 207 CA GLU A 14 -1.470 11.493 3.602 1.00 1.05 C ATOM 208 C GLU A 14 -0.544 10.280 3.497 1.00 1.06 C ATOM 209 O GLU A 14 0.677 10.428 3.462 1.00 1.09 O ATOM 210 CB GLU A 14 -1.725 11.864 5.064 1.00 1.36 C ATOM 211 CG GLU A 14 -1.666 13.379 5.264 1.00 1.45 C ATOM 212 CD GLU A 14 -1.567 13.733 6.749 1.00 2.33 C ATOM 213 OE1 GLU A 14 -0.425 13.737 7.257 1.00 2.88 O ATOM 214 OE2 GLU A 14 -2.636 13.992 7.343 1.00 3.45 O ATOM 0 H GLU A 14 -3.544 11.206 3.505 1.00 0.88 H new ATOM 0 HA GLU A 14 -0.979 12.342 3.126 1.00 1.05 H new ATOM 0 HB2 GLU A 14 -2.702 11.491 5.372 1.00 1.36 H new ATOM 0 HB3 GLU A 14 -0.984 11.381 5.700 1.00 1.36 H new ATOM 0 HG2 GLU A 14 -0.807 13.786 4.731 1.00 1.45 H new ATOM 0 HG3 GLU A 14 -2.555 13.841 4.835 1.00 1.45 H new ATOM 221 N ALA A 15 -1.160 9.108 3.450 1.00 1.16 N ATOM 222 CA ALA A 15 -0.405 7.870 3.350 1.00 1.32 C ATOM 223 C ALA A 15 0.360 7.850 2.025 1.00 1.15 C ATOM 224 O ALA A 15 1.586 7.752 2.014 1.00 1.09 O ATOM 225 CB ALA A 15 -1.356 6.680 3.492 1.00 1.50 C ATOM 0 H ALA A 15 -2.173 8.989 3.479 1.00 1.16 H new ATOM 0 HA ALA A 15 0.327 7.801 4.154 1.00 1.32 H new ATOM 0 HB1 ALA A 15 -0.790 5.751 3.417 1.00 1.50 H new ATOM 0 HB2 ALA A 15 -1.853 6.725 4.461 1.00 1.50 H new ATOM 0 HB3 ALA A 15 -2.103 6.715 2.699 1.00 1.50 H new ATOM 231 N PHE A 16 -0.395 7.944 0.941 1.00 1.12 N ATOM 232 CA PHE A 16 0.197 7.938 -0.386 1.00 1.03 C ATOM 233 C PHE A 16 1.521 8.704 -0.399 1.00 0.88 C ATOM 234 O PHE A 16 2.450 8.333 -1.115 1.00 1.09 O ATOM 235 CB PHE A 16 -0.792 8.637 -1.321 1.00 1.01 C ATOM 236 CG PHE A 16 -0.384 8.606 -2.795 1.00 1.16 C ATOM 237 CD1 PHE A 16 0.042 7.444 -3.358 1.00 0.98 C ATOM 238 CD2 PHE A 16 -0.448 9.740 -3.542 1.00 1.76 C ATOM 239 CE1 PHE A 16 0.421 7.415 -4.726 1.00 1.16 C ATOM 240 CE2 PHE A 16 -0.070 9.711 -4.911 1.00 2.04 C ATOM 241 CZ PHE A 16 0.357 8.549 -5.474 1.00 1.66 C ATOM 0 H PHE A 16 -1.412 8.025 0.954 1.00 1.12 H new ATOM 0 HA PHE A 16 0.398 6.913 -0.699 1.00 1.03 H new ATOM 0 HB2 PHE A 16 -1.770 8.167 -1.215 1.00 1.01 H new ATOM 0 HB3 PHE A 16 -0.902 9.675 -1.007 1.00 1.01 H new ATOM 0 HD1 PHE A 16 0.092 6.543 -2.765 1.00 0.98 H new ATOM 0 HD2 PHE A 16 -0.786 10.663 -3.095 1.00 1.76 H new ATOM 0 HE1 PHE A 16 0.760 6.492 -5.173 1.00 1.16 H new ATOM 0 HE2 PHE A 16 -0.122 10.612 -5.505 1.00 2.04 H new ATOM 0 HZ PHE A 16 0.645 8.527 -6.515 1.00 1.66 H new ATOM 251 N SER A 17 1.566 9.759 0.401 1.00 0.73 N ATOM 252 CA SER A 17 2.761 10.580 0.491 1.00 0.62 C ATOM 253 C SER A 17 3.907 9.772 1.102 1.00 0.47 C ATOM 254 O SER A 17 4.997 9.708 0.536 1.00 0.41 O ATOM 255 CB SER A 17 2.502 11.842 1.316 1.00 0.74 C ATOM 256 OG SER A 17 3.666 12.656 1.428 1.00 1.25 O ATOM 0 H SER A 17 0.794 10.064 0.993 1.00 0.73 H new ATOM 0 HA SER A 17 3.040 10.889 -0.517 1.00 0.62 H new ATOM 0 HB2 SER A 17 1.700 12.418 0.855 1.00 0.74 H new ATOM 0 HB3 SER A 17 2.160 11.560 2.312 1.00 0.74 H new ATOM 0 HG SER A 17 3.458 13.452 1.960 1.00 1.25 H new ATOM 262 N LEU A 18 3.621 9.175 2.250 1.00 0.49 N ATOM 263 CA LEU A 18 4.614 8.374 2.945 1.00 0.41 C ATOM 264 C LEU A 18 4.867 7.087 2.156 1.00 0.41 C ATOM 265 O LEU A 18 6.015 6.731 1.893 1.00 0.45 O ATOM 266 CB LEU A 18 4.190 8.133 4.395 1.00 0.45 C ATOM 267 CG LEU A 18 4.114 9.375 5.286 1.00 0.58 C ATOM 268 CD1 LEU A 18 3.361 9.073 6.583 1.00 0.68 C ATOM 269 CD2 LEU A 18 5.509 9.944 5.553 1.00 0.66 C ATOM 0 H LEU A 18 2.715 9.230 2.716 1.00 0.49 H new ATOM 0 HA LEU A 18 5.563 8.907 3.000 1.00 0.41 H new ATOM 0 HB2 LEU A 18 3.212 7.652 4.392 1.00 0.45 H new ATOM 0 HB3 LEU A 18 4.890 7.429 4.845 1.00 0.45 H new ATOM 0 HG LEU A 18 3.549 10.142 4.756 1.00 0.58 H new ATOM 0 HD11 LEU A 18 3.321 9.972 7.198 1.00 0.68 H new ATOM 0 HD12 LEU A 18 2.347 8.749 6.348 1.00 0.68 H new ATOM 0 HD13 LEU A 18 3.877 8.283 7.128 1.00 0.68 H new ATOM 0 HD21 LEU A 18 5.427 10.826 6.188 1.00 0.66 H new ATOM 0 HD22 LEU A 18 6.119 9.192 6.053 1.00 0.66 H new ATOM 0 HD23 LEU A 18 5.976 10.220 4.608 1.00 0.66 H new ATOM 281 N PHE A 19 3.776 6.425 1.801 1.00 0.52 N ATOM 282 CA PHE A 19 3.865 5.185 1.048 1.00 0.61 C ATOM 283 C PHE A 19 4.579 5.405 -0.287 1.00 0.56 C ATOM 284 O PHE A 19 5.437 4.613 -0.674 1.00 0.70 O ATOM 285 CB PHE A 19 2.432 4.722 0.777 1.00 0.72 C ATOM 286 CG PHE A 19 2.153 3.280 1.204 1.00 1.92 C ATOM 287 CD1 PHE A 19 2.486 2.864 2.455 1.00 2.22 C ATOM 288 CD2 PHE A 19 1.571 2.413 0.331 1.00 3.34 C ATOM 289 CE1 PHE A 19 2.227 1.525 2.850 1.00 3.32 C ATOM 290 CE2 PHE A 19 1.312 1.075 0.727 1.00 4.53 C ATOM 291 CZ PHE A 19 1.645 0.659 1.978 1.00 4.33 C ATOM 0 H PHE A 19 2.826 6.724 2.021 1.00 0.52 H new ATOM 0 HA PHE A 19 4.431 4.445 1.614 1.00 0.61 H new ATOM 0 HB2 PHE A 19 1.742 5.385 1.299 1.00 0.72 H new ATOM 0 HB3 PHE A 19 2.224 4.821 -0.288 1.00 0.72 H new ATOM 0 HD1 PHE A 19 2.947 3.552 3.148 1.00 2.22 H new ATOM 0 HD2 PHE A 19 1.306 2.743 -0.663 1.00 3.34 H new ATOM 0 HE1 PHE A 19 2.492 1.194 3.843 1.00 3.32 H new ATOM 0 HE2 PHE A 19 0.850 0.387 0.034 1.00 4.53 H new ATOM 0 HZ PHE A 19 1.447 -0.359 2.279 1.00 4.33 H new ATOM 301 N ASP A 20 4.197 6.484 -0.955 1.00 0.52 N ATOM 302 CA ASP A 20 4.790 6.818 -2.239 1.00 0.58 C ATOM 303 C ASP A 20 5.968 7.769 -2.020 1.00 0.80 C ATOM 304 O ASP A 20 6.002 8.861 -2.585 1.00 1.42 O ATOM 305 CB ASP A 20 3.778 7.520 -3.147 1.00 0.82 C ATOM 306 CG ASP A 20 4.054 7.388 -4.646 1.00 0.82 C ATOM 307 OD1 ASP A 20 5.098 6.787 -4.980 1.00 0.76 O ATOM 308 OD2 ASP A 20 3.215 7.892 -5.424 1.00 1.08 O ATOM 0 H ASP A 20 3.484 7.138 -0.631 1.00 0.52 H new ATOM 0 HA ASP A 20 5.116 5.891 -2.711 1.00 0.58 H new ATOM 0 HB2 ASP A 20 2.786 7.119 -2.939 1.00 0.82 H new ATOM 0 HB3 ASP A 20 3.754 8.579 -2.889 1.00 0.82 H new ATOM 313 N LYS A 21 6.906 7.320 -1.199 1.00 0.92 N ATOM 314 CA LYS A 21 8.082 8.117 -0.898 1.00 1.33 C ATOM 315 C LYS A 21 8.806 8.462 -2.201 1.00 1.01 C ATOM 316 O LYS A 21 9.322 9.568 -2.355 1.00 1.20 O ATOM 317 CB LYS A 21 8.967 7.402 0.125 1.00 1.84 C ATOM 318 CG LYS A 21 9.370 6.013 -0.374 1.00 1.45 C ATOM 319 CD LYS A 21 10.040 5.204 0.739 1.00 1.64 C ATOM 320 CE LYS A 21 10.225 3.744 0.320 1.00 3.47 C ATOM 321 NZ LYS A 21 11.633 3.327 0.502 1.00 5.49 N ATOM 0 H LYS A 21 6.875 6.413 -0.733 1.00 0.92 H new ATOM 0 HA LYS A 21 7.794 9.060 -0.433 1.00 1.33 H new ATOM 0 HB2 LYS A 21 9.860 7.997 0.317 1.00 1.84 H new ATOM 0 HB3 LYS A 21 8.434 7.312 1.072 1.00 1.84 H new ATOM 0 HG2 LYS A 21 8.489 5.482 -0.734 1.00 1.45 H new ATOM 0 HG3 LYS A 21 10.052 6.110 -1.219 1.00 1.45 H new ATOM 0 HD2 LYS A 21 11.008 5.643 0.980 1.00 1.64 H new ATOM 0 HD3 LYS A 21 9.434 5.252 1.644 1.00 1.64 H new ATOM 0 HE2 LYS A 21 9.571 3.104 0.912 1.00 3.47 H new ATOM 0 HE3 LYS A 21 9.935 3.619 -0.723 1.00 3.47 H new ATOM 0 HZ1 LYS A 21 11.676 2.296 0.631 1.00 5.49 H new ATOM 0 HZ2 LYS A 21 12.186 3.594 -0.337 1.00 5.49 H new ATOM 0 HZ3 LYS A 21 12.029 3.797 1.341 1.00 5.49 H new ATOM 335 N ASP A 22 8.819 7.496 -3.107 1.00 0.76 N ATOM 336 CA ASP A 22 9.471 7.683 -4.392 1.00 0.53 C ATOM 337 C ASP A 22 8.943 8.963 -5.045 1.00 0.43 C ATOM 338 O ASP A 22 9.713 9.743 -5.602 1.00 0.70 O ATOM 339 CB ASP A 22 9.176 6.515 -5.335 1.00 0.67 C ATOM 340 CG ASP A 22 10.187 5.369 -5.281 1.00 1.67 C ATOM 341 OD1 ASP A 22 11.353 5.656 -4.932 1.00 2.49 O ATOM 342 OD2 ASP A 22 9.772 4.231 -5.589 1.00 2.07 O ATOM 0 H ASP A 22 8.388 6.581 -2.977 1.00 0.76 H new ATOM 0 HA ASP A 22 10.545 7.744 -4.219 1.00 0.53 H new ATOM 0 HB2 ASP A 22 8.188 6.119 -5.100 1.00 0.67 H new ATOM 0 HB3 ASP A 22 9.133 6.894 -6.356 1.00 0.67 H new ATOM 347 N GLY A 23 7.633 9.138 -4.954 1.00 0.44 N ATOM 348 CA GLY A 23 6.993 10.309 -5.529 1.00 0.54 C ATOM 349 C GLY A 23 6.933 10.208 -7.054 1.00 0.60 C ATOM 350 O GLY A 23 7.199 11.184 -7.755 1.00 0.84 O ATOM 0 H GLY A 23 6.997 8.489 -4.491 1.00 0.44 H new ATOM 0 HA2 GLY A 23 5.985 10.410 -5.128 1.00 0.54 H new ATOM 0 HA3 GLY A 23 7.542 11.206 -5.242 1.00 0.54 H new ATOM 354 N ASP A 24 6.583 9.020 -7.524 1.00 0.51 N ATOM 355 CA ASP A 24 6.485 8.779 -8.954 1.00 0.75 C ATOM 356 C ASP A 24 5.019 8.556 -9.330 1.00 0.86 C ATOM 357 O ASP A 24 4.643 8.703 -10.492 1.00 1.31 O ATOM 358 CB ASP A 24 7.273 7.531 -9.357 1.00 0.81 C ATOM 359 CG ASP A 24 7.199 6.370 -8.363 1.00 0.97 C ATOM 360 OD1 ASP A 24 6.069 6.076 -7.917 1.00 0.64 O ATOM 361 OD2 ASP A 24 8.274 5.803 -8.071 1.00 2.02 O ATOM 0 H ASP A 24 6.364 8.213 -6.940 1.00 0.51 H new ATOM 0 HA ASP A 24 6.895 9.646 -9.471 1.00 0.75 H new ATOM 0 HB2 ASP A 24 6.907 7.185 -10.324 1.00 0.81 H new ATOM 0 HB3 ASP A 24 8.319 7.808 -9.492 1.00 0.81 H new ATOM 366 N GLY A 25 4.231 8.203 -8.325 1.00 0.62 N ATOM 367 CA GLY A 25 2.814 7.957 -8.536 1.00 0.76 C ATOM 368 C GLY A 25 2.480 6.477 -8.345 1.00 0.64 C ATOM 369 O GLY A 25 1.334 6.067 -8.522 1.00 0.85 O ATOM 0 H GLY A 25 4.546 8.081 -7.363 1.00 0.62 H new ATOM 0 HA2 GLY A 25 2.229 8.558 -7.840 1.00 0.76 H new ATOM 0 HA3 GLY A 25 2.533 8.270 -9.541 1.00 0.76 H new ATOM 373 N THR A 26 3.502 5.714 -7.986 1.00 0.56 N ATOM 374 CA THR A 26 3.331 4.287 -7.769 1.00 0.46 C ATOM 375 C THR A 26 4.144 3.831 -6.556 1.00 0.47 C ATOM 376 O THR A 26 5.284 4.255 -6.373 1.00 0.57 O ATOM 377 CB THR A 26 3.712 3.563 -9.062 1.00 0.53 C ATOM 378 OG1 THR A 26 4.748 4.368 -9.619 1.00 1.02 O ATOM 379 CG2 THR A 26 2.599 3.613 -10.111 1.00 1.06 C ATOM 0 H THR A 26 4.451 6.057 -7.840 1.00 0.56 H new ATOM 0 HA THR A 26 2.294 4.044 -7.536 1.00 0.46 H new ATOM 0 HB THR A 26 3.954 2.524 -8.838 1.00 0.53 H new ATOM 0 HG1 THR A 26 5.352 4.664 -8.906 1.00 1.02 H new ATOM 0 HG21 THR A 26 2.921 3.085 -11.008 1.00 1.06 H new ATOM 0 HG22 THR A 26 1.702 3.139 -9.713 1.00 1.06 H new ATOM 0 HG23 THR A 26 2.380 4.651 -10.360 1.00 1.06 H new ATOM 387 N ILE A 27 3.525 2.973 -5.758 1.00 0.41 N ATOM 388 CA ILE A 27 4.177 2.455 -4.567 1.00 0.44 C ATOM 389 C ILE A 27 4.820 1.105 -4.890 1.00 0.41 C ATOM 390 O ILE A 27 4.149 0.074 -4.879 1.00 0.54 O ATOM 391 CB ILE A 27 3.192 2.403 -3.397 1.00 0.46 C ATOM 392 CG1 ILE A 27 3.223 3.706 -2.596 1.00 0.63 C ATOM 393 CG2 ILE A 27 3.454 1.181 -2.514 1.00 0.51 C ATOM 394 CD1 ILE A 27 2.342 4.772 -3.251 1.00 0.71 C ATOM 0 H ILE A 27 2.579 2.624 -5.913 1.00 0.41 H new ATOM 0 HA ILE A 27 4.978 3.123 -4.250 1.00 0.44 H new ATOM 0 HB ILE A 27 2.186 2.298 -3.802 1.00 0.46 H new ATOM 0 HG12 ILE A 27 2.880 3.520 -1.578 1.00 0.63 H new ATOM 0 HG13 ILE A 27 4.248 4.069 -2.525 1.00 0.63 H new ATOM 0 HG21 ILE A 27 2.741 1.168 -1.690 1.00 0.51 H new ATOM 0 HG22 ILE A 27 3.341 0.273 -3.106 1.00 0.51 H new ATOM 0 HG23 ILE A 27 4.467 1.231 -2.116 1.00 0.51 H new ATOM 0 HD11 ILE A 27 2.381 5.688 -2.662 1.00 0.71 H new ATOM 0 HD12 ILE A 27 2.703 4.973 -4.260 1.00 0.71 H new ATOM 0 HD13 ILE A 27 1.313 4.415 -3.298 1.00 0.71 H new ATOM 406 N THR A 28 6.115 1.154 -5.169 1.00 0.34 N ATOM 407 CA THR A 28 6.856 -0.053 -5.494 1.00 0.33 C ATOM 408 C THR A 28 6.887 -1.000 -4.293 1.00 0.31 C ATOM 409 O THR A 28 6.962 -0.555 -3.149 1.00 0.43 O ATOM 410 CB THR A 28 8.248 0.363 -5.975 1.00 0.40 C ATOM 411 OG1 THR A 28 8.026 0.864 -7.291 1.00 0.53 O ATOM 412 CG2 THR A 28 9.177 -0.834 -6.184 1.00 0.43 C ATOM 0 H THR A 28 6.669 2.010 -5.177 1.00 0.34 H new ATOM 0 HA THR A 28 6.371 -0.611 -6.295 1.00 0.33 H new ATOM 0 HB THR A 28 8.693 1.046 -5.251 1.00 0.40 H new ATOM 0 HG1 THR A 28 8.877 1.158 -7.677 1.00 0.53 H new ATOM 0 HG21 THR A 28 10.151 -0.483 -6.525 1.00 0.43 H new ATOM 0 HG22 THR A 28 9.294 -1.372 -5.243 1.00 0.43 H new ATOM 0 HG23 THR A 28 8.749 -1.501 -6.933 1.00 0.43 H new ATOM 420 N THR A 29 6.826 -2.289 -4.595 1.00 0.27 N ATOM 421 CA THR A 29 6.845 -3.303 -3.554 1.00 0.30 C ATOM 422 C THR A 29 7.788 -2.888 -2.423 1.00 0.31 C ATOM 423 O THR A 29 7.494 -3.115 -1.251 1.00 0.32 O ATOM 424 CB THR A 29 7.221 -4.637 -4.202 1.00 0.36 C ATOM 425 OG1 THR A 29 8.563 -4.443 -4.642 1.00 0.40 O ATOM 426 CG2 THR A 29 6.441 -4.904 -5.490 1.00 0.38 C ATOM 0 H THR A 29 6.763 -2.654 -5.545 1.00 0.27 H new ATOM 0 HA THR A 29 5.864 -3.415 -3.091 1.00 0.30 H new ATOM 0 HB THR A 29 7.041 -5.447 -3.495 1.00 0.36 H new ATOM 0 HG1 THR A 29 8.887 -5.261 -5.073 1.00 0.40 H new ATOM 0 HG21 THR A 29 6.747 -5.863 -5.908 1.00 0.38 H new ATOM 0 HG22 THR A 29 5.374 -4.927 -5.271 1.00 0.38 H new ATOM 0 HG23 THR A 29 6.646 -4.112 -6.210 1.00 0.38 H new ATOM 434 N LYS A 30 8.903 -2.289 -2.815 1.00 0.42 N ATOM 435 CA LYS A 30 9.891 -1.841 -1.849 1.00 0.51 C ATOM 436 C LYS A 30 9.277 -0.753 -0.965 1.00 0.49 C ATOM 437 O LYS A 30 9.318 -0.848 0.261 1.00 0.57 O ATOM 438 CB LYS A 30 11.175 -1.405 -2.558 1.00 0.70 C ATOM 439 CG LYS A 30 10.988 -0.052 -3.248 1.00 1.34 C ATOM 440 CD LYS A 30 12.214 0.309 -4.089 1.00 1.46 C ATOM 441 CE LYS A 30 12.141 1.759 -4.570 1.00 3.00 C ATOM 442 NZ LYS A 30 12.395 1.836 -6.026 1.00 3.49 N ATOM 0 H LYS A 30 9.144 -2.104 -3.789 1.00 0.42 H new ATOM 0 HA LYS A 30 10.180 -2.661 -1.192 1.00 0.51 H new ATOM 0 HB2 LYS A 30 11.989 -1.340 -1.836 1.00 0.70 H new ATOM 0 HB3 LYS A 30 11.461 -2.156 -3.294 1.00 0.70 H new ATOM 0 HG2 LYS A 30 10.103 -0.083 -3.884 1.00 1.34 H new ATOM 0 HG3 LYS A 30 10.816 0.721 -2.499 1.00 1.34 H new ATOM 0 HD2 LYS A 30 13.119 0.163 -3.500 1.00 1.46 H new ATOM 0 HD3 LYS A 30 12.280 -0.360 -4.947 1.00 1.46 H new ATOM 0 HE2 LYS A 30 11.159 2.174 -4.344 1.00 3.00 H new ATOM 0 HE3 LYS A 30 12.874 2.363 -4.035 1.00 3.00 H new ATOM 0 HZ1 LYS A 30 12.342 2.827 -6.336 1.00 3.49 H new ATOM 0 HZ2 LYS A 30 13.342 1.459 -6.234 1.00 3.49 H new ATOM 0 HZ3 LYS A 30 11.680 1.276 -6.533 1.00 3.49 H new ATOM 456 N GLU A 31 8.723 0.255 -1.622 1.00 0.50 N ATOM 457 CA GLU A 31 8.101 1.359 -0.911 1.00 0.51 C ATOM 458 C GLU A 31 7.203 0.831 0.209 1.00 0.43 C ATOM 459 O GLU A 31 7.078 1.461 1.259 1.00 0.47 O ATOM 460 CB GLU A 31 7.314 2.255 -1.869 1.00 0.61 C ATOM 461 CG GLU A 31 8.228 2.842 -2.946 1.00 0.77 C ATOM 462 CD GLU A 31 7.476 3.858 -3.809 1.00 0.80 C ATOM 463 OE1 GLU A 31 7.324 5.004 -3.333 1.00 1.80 O ATOM 464 OE2 GLU A 31 7.070 3.466 -4.924 1.00 1.59 O ATOM 0 H GLU A 31 8.692 0.331 -2.639 1.00 0.50 H new ATOM 0 HA GLU A 31 8.888 1.966 -0.463 1.00 0.51 H new ATOM 0 HB2 GLU A 31 6.516 1.679 -2.338 1.00 0.61 H new ATOM 0 HB3 GLU A 31 6.839 3.062 -1.311 1.00 0.61 H new ATOM 0 HG2 GLU A 31 9.087 3.323 -2.477 1.00 0.77 H new ATOM 0 HG3 GLU A 31 8.616 2.041 -3.575 1.00 0.77 H new ATOM 471 N LEU A 32 6.600 -0.320 -0.052 1.00 0.38 N ATOM 472 CA LEU A 32 5.717 -0.940 0.921 1.00 0.43 C ATOM 473 C LEU A 32 6.548 -1.476 2.089 1.00 0.48 C ATOM 474 O LEU A 32 6.355 -1.065 3.232 1.00 0.72 O ATOM 475 CB LEU A 32 4.842 -2.001 0.251 1.00 0.42 C ATOM 476 CG LEU A 32 3.644 -2.495 1.065 1.00 0.52 C ATOM 477 CD1 LEU A 32 2.886 -3.591 0.314 1.00 1.43 C ATOM 478 CD2 LEU A 32 4.079 -2.950 2.459 1.00 1.69 C ATOM 0 H LEU A 32 6.706 -0.839 -0.924 1.00 0.38 H new ATOM 0 HA LEU A 32 5.026 -0.204 1.332 1.00 0.43 H new ATOM 0 HB2 LEU A 32 4.473 -1.597 -0.692 1.00 0.42 H new ATOM 0 HB3 LEU A 32 5.469 -2.859 0.007 1.00 0.42 H new ATOM 0 HG LEU A 32 2.955 -1.662 1.199 1.00 0.52 H new ATOM 0 HD11 LEU A 32 2.039 -3.925 0.914 1.00 1.43 H new ATOM 0 HD12 LEU A 32 2.525 -3.198 -0.636 1.00 1.43 H new ATOM 0 HD13 LEU A 32 3.553 -4.433 0.128 1.00 1.43 H new ATOM 0 HD21 LEU A 32 3.209 -3.296 3.017 1.00 1.69 H new ATOM 0 HD22 LEU A 32 4.799 -3.763 2.368 1.00 1.69 H new ATOM 0 HD23 LEU A 32 4.540 -2.115 2.987 1.00 1.69 H new ATOM 490 N GLY A 33 7.454 -2.384 1.761 1.00 0.42 N ATOM 491 CA GLY A 33 8.315 -2.981 2.768 1.00 0.60 C ATOM 492 C GLY A 33 9.003 -1.903 3.609 1.00 0.64 C ATOM 493 O GLY A 33 9.152 -2.057 4.820 1.00 0.67 O ATOM 0 H GLY A 33 7.611 -2.722 0.811 1.00 0.42 H new ATOM 0 HA2 GLY A 33 7.727 -3.632 3.415 1.00 0.60 H new ATOM 0 HA3 GLY A 33 9.067 -3.606 2.285 1.00 0.60 H new ATOM 497 N THR A 34 9.404 -0.836 2.933 1.00 0.73 N ATOM 498 CA THR A 34 10.072 0.266 3.602 1.00 0.81 C ATOM 499 C THR A 34 9.133 0.924 4.615 1.00 0.74 C ATOM 500 O THR A 34 9.417 0.940 5.812 1.00 0.85 O ATOM 501 CB THR A 34 10.582 1.231 2.530 1.00 0.97 C ATOM 502 OG1 THR A 34 11.810 0.654 2.098 1.00 1.30 O ATOM 503 CG2 THR A 34 10.990 2.587 3.109 1.00 0.66 C ATOM 0 H THR A 34 9.279 -0.712 1.928 1.00 0.73 H new ATOM 0 HA THR A 34 10.928 -0.083 4.179 1.00 0.81 H new ATOM 0 HB THR A 34 9.809 1.376 1.776 1.00 0.97 H new ATOM 0 HG1 THR A 34 12.514 1.336 2.109 1.00 1.30 H new ATOM 0 HG21 THR A 34 11.344 3.234 2.306 1.00 0.66 H new ATOM 0 HG22 THR A 34 10.130 3.049 3.594 1.00 0.66 H new ATOM 0 HG23 THR A 34 11.787 2.446 3.839 1.00 0.66 H new ATOM 511 N VAL A 35 8.032 1.450 4.098 1.00 0.74 N ATOM 512 CA VAL A 35 7.049 2.107 4.943 1.00 0.75 C ATOM 513 C VAL A 35 6.819 1.266 6.200 1.00 0.67 C ATOM 514 O VAL A 35 6.916 1.773 7.316 1.00 0.71 O ATOM 515 CB VAL A 35 5.765 2.361 4.150 1.00 0.84 C ATOM 516 CG1 VAL A 35 4.688 2.987 5.038 1.00 1.32 C ATOM 517 CG2 VAL A 35 6.041 3.234 2.924 1.00 1.84 C ATOM 0 H VAL A 35 7.799 1.435 3.105 1.00 0.74 H new ATOM 0 HA VAL A 35 7.414 3.082 5.267 1.00 0.75 H new ATOM 0 HB VAL A 35 5.392 1.399 3.798 1.00 0.84 H new ATOM 0 HG11 VAL A 35 3.786 3.157 4.450 1.00 1.32 H new ATOM 0 HG12 VAL A 35 4.461 2.313 5.864 1.00 1.32 H new ATOM 0 HG13 VAL A 35 5.049 3.937 5.433 1.00 1.32 H new ATOM 0 HG21 VAL A 35 5.112 3.399 2.378 1.00 1.84 H new ATOM 0 HG22 VAL A 35 6.449 4.193 3.244 1.00 1.84 H new ATOM 0 HG23 VAL A 35 6.759 2.733 2.275 1.00 1.84 H new ATOM 527 N MET A 36 6.520 -0.005 5.976 1.00 0.61 N ATOM 528 CA MET A 36 6.275 -0.921 7.077 1.00 0.58 C ATOM 529 C MET A 36 7.229 -0.645 8.242 1.00 0.58 C ATOM 530 O MET A 36 6.790 -0.434 9.371 1.00 0.61 O ATOM 531 CB MET A 36 6.462 -2.361 6.595 1.00 0.66 C ATOM 532 CG MET A 36 5.404 -2.732 5.554 1.00 0.74 C ATOM 533 SD MET A 36 3.941 -3.353 6.366 1.00 0.82 S ATOM 534 CE MET A 36 4.141 -5.102 6.069 1.00 3.18 C ATOM 0 H MET A 36 6.442 -0.422 5.048 1.00 0.61 H new ATOM 0 HA MET A 36 5.253 -0.775 7.426 1.00 0.58 H new ATOM 0 HB2 MET A 36 7.457 -2.478 6.165 1.00 0.66 H new ATOM 0 HB3 MET A 36 6.398 -3.043 7.443 1.00 0.66 H new ATOM 0 HG2 MET A 36 5.153 -1.859 4.952 1.00 0.74 H new ATOM 0 HG3 MET A 36 5.800 -3.486 4.873 1.00 0.74 H new ATOM 0 HE1 MET A 36 3.229 -5.503 5.627 1.00 3.18 H new ATOM 0 HE2 MET A 36 4.976 -5.262 5.387 1.00 3.18 H new ATOM 0 HE3 MET A 36 4.341 -5.611 7.012 1.00 3.18 H new ATOM 544 N ARG A 37 8.516 -0.656 7.927 1.00 0.65 N ATOM 545 CA ARG A 37 9.535 -0.410 8.933 1.00 0.74 C ATOM 546 C ARG A 37 9.284 0.932 9.625 1.00 0.75 C ATOM 547 O ARG A 37 9.396 1.035 10.845 1.00 0.86 O ATOM 548 CB ARG A 37 10.932 -0.402 8.311 1.00 0.97 C ATOM 549 CG ARG A 37 11.440 -1.828 8.086 1.00 1.71 C ATOM 550 CD ARG A 37 12.948 -1.918 8.333 1.00 2.77 C ATOM 551 NE ARG A 37 13.656 -2.160 7.057 1.00 3.12 N ATOM 552 CZ ARG A 37 13.831 -1.232 6.106 1.00 3.08 C ATOM 553 NH1 ARG A 37 13.349 0.006 6.282 1.00 3.31 N ATOM 554 NH2 ARG A 37 14.487 -1.542 4.979 1.00 3.73 N ATOM 0 H ARG A 37 8.876 -0.831 6.989 1.00 0.65 H new ATOM 0 HA ARG A 37 9.481 -1.216 9.665 1.00 0.74 H new ATOM 0 HB2 ARG A 37 10.908 0.133 7.362 1.00 0.97 H new ATOM 0 HB3 ARG A 37 11.621 0.135 8.963 1.00 0.97 H new ATOM 0 HG2 ARG A 37 10.917 -2.514 8.753 1.00 1.71 H new ATOM 0 HG3 ARG A 37 11.215 -2.141 7.066 1.00 1.71 H new ATOM 0 HD2 ARG A 37 13.306 -0.994 8.788 1.00 2.77 H new ATOM 0 HD3 ARG A 37 13.162 -2.723 9.036 1.00 2.77 H new ATOM 0 HE ARG A 37 14.035 -3.092 6.890 1.00 3.12 H new ATOM 0 HH11 ARG A 37 12.849 0.242 7.139 1.00 3.31 H new ATOM 0 HH12 ARG A 37 13.482 0.713 5.559 1.00 3.31 H new ATOM 0 HH21 ARG A 37 14.853 -2.484 4.845 1.00 3.73 H new ATOM 0 HH22 ARG A 37 14.620 -0.835 4.255 1.00 3.73 H new ATOM 568 N SER A 38 8.950 1.926 8.815 1.00 0.76 N ATOM 569 CA SER A 38 8.683 3.256 9.334 1.00 0.91 C ATOM 570 C SER A 38 7.718 3.172 10.518 1.00 0.91 C ATOM 571 O SER A 38 7.687 4.065 11.363 1.00 1.11 O ATOM 572 CB SER A 38 8.110 4.167 8.246 1.00 1.00 C ATOM 573 OG SER A 38 8.716 5.457 8.256 1.00 1.45 O ATOM 0 H SER A 38 8.858 1.837 7.803 1.00 0.76 H new ATOM 0 HA SER A 38 9.626 3.687 9.672 1.00 0.91 H new ATOM 0 HB2 SER A 38 8.259 3.704 7.270 1.00 1.00 H new ATOM 0 HB3 SER A 38 7.034 4.271 8.389 1.00 1.00 H new ATOM 0 HG SER A 38 8.325 6.008 7.546 1.00 1.45 H new ATOM 579 N LEU A 39 6.953 2.090 10.541 1.00 0.78 N ATOM 580 CA LEU A 39 5.990 1.878 11.608 1.00 0.88 C ATOM 581 C LEU A 39 6.673 1.153 12.770 1.00 0.94 C ATOM 582 O LEU A 39 6.369 1.412 13.933 1.00 1.60 O ATOM 583 CB LEU A 39 4.751 1.155 11.075 1.00 0.86 C ATOM 584 CG LEU A 39 3.797 1.997 10.226 1.00 0.87 C ATOM 585 CD1 LEU A 39 2.574 1.180 9.804 1.00 1.02 C ATOM 586 CD2 LEU A 39 3.404 3.283 10.954 1.00 1.18 C ATOM 0 H LEU A 39 6.981 1.351 9.838 1.00 0.78 H new ATOM 0 HA LEU A 39 5.633 2.833 11.994 1.00 0.88 H new ATOM 0 HB2 LEU A 39 5.080 0.303 10.480 1.00 0.86 H new ATOM 0 HB3 LEU A 39 4.195 0.756 11.923 1.00 0.86 H new ATOM 0 HG LEU A 39 4.319 2.291 9.315 1.00 0.87 H new ATOM 0 HD11 LEU A 39 1.912 1.801 9.202 1.00 1.02 H new ATOM 0 HD12 LEU A 39 2.896 0.319 9.218 1.00 1.02 H new ATOM 0 HD13 LEU A 39 2.042 0.837 10.691 1.00 1.02 H new ATOM 0 HD21 LEU A 39 2.726 3.863 10.328 1.00 1.18 H new ATOM 0 HD22 LEU A 39 2.908 3.033 11.892 1.00 1.18 H new ATOM 0 HD23 LEU A 39 4.298 3.871 11.162 1.00 1.18 H new ATOM 598 N GLY A 40 7.584 0.259 12.414 1.00 0.77 N ATOM 599 CA GLY A 40 8.313 -0.505 13.412 1.00 0.74 C ATOM 600 C GLY A 40 8.577 -1.932 12.925 1.00 0.84 C ATOM 601 O GLY A 40 9.708 -2.411 12.982 1.00 1.90 O ATOM 0 H GLY A 40 7.834 0.047 11.448 1.00 0.77 H new ATOM 0 HA2 GLY A 40 9.259 -0.011 13.633 1.00 0.74 H new ATOM 0 HA3 GLY A 40 7.744 -0.533 14.341 1.00 0.74 H new ATOM 605 N GLN A 41 7.514 -2.570 12.458 1.00 0.80 N ATOM 606 CA GLN A 41 7.616 -3.931 11.962 1.00 0.78 C ATOM 607 C GLN A 41 8.864 -4.086 11.089 1.00 0.91 C ATOM 608 O GLN A 41 9.490 -3.096 10.715 1.00 1.70 O ATOM 609 CB GLN A 41 6.356 -4.331 11.192 1.00 0.72 C ATOM 610 CG GLN A 41 5.825 -3.159 10.363 1.00 1.93 C ATOM 611 CD GLN A 41 4.406 -2.782 10.794 1.00 3.15 C ATOM 612 OE1 GLN A 41 3.437 -3.459 10.490 1.00 3.87 O ATOM 613 NE2 GLN A 41 4.338 -1.667 11.515 1.00 4.32 N ATOM 0 H GLN A 41 6.577 -2.169 12.413 1.00 0.80 H new ATOM 0 HA GLN A 41 7.708 -4.602 12.816 1.00 0.78 H new ATOM 0 HB2 GLN A 41 6.578 -5.173 10.537 1.00 0.72 H new ATOM 0 HB3 GLN A 41 5.589 -4.664 11.891 1.00 0.72 H new ATOM 0 HG2 GLN A 41 6.485 -2.299 10.478 1.00 1.93 H new ATOM 0 HG3 GLN A 41 5.829 -3.425 9.306 1.00 1.93 H new ATOM 0 HE21 GLN A 41 5.189 -1.148 11.734 1.00 4.32 H new ATOM 0 HE22 GLN A 41 3.435 -1.330 11.850 1.00 4.32 H new ATOM 622 N ASN A 42 9.188 -5.336 10.791 1.00 1.04 N ATOM 623 CA ASN A 42 10.349 -5.632 9.970 1.00 1.10 C ATOM 624 C ASN A 42 10.009 -6.770 9.005 1.00 0.97 C ATOM 625 O ASN A 42 10.629 -7.831 9.047 1.00 1.11 O ATOM 626 CB ASN A 42 11.532 -6.080 10.831 1.00 1.40 C ATOM 627 CG ASN A 42 12.370 -4.881 11.278 1.00 1.97 C ATOM 628 OD1 ASN A 42 13.500 -4.690 10.860 1.00 2.13 O ATOM 629 ND2 ASN A 42 11.755 -4.086 12.149 1.00 2.84 N ATOM 0 H ASN A 42 8.666 -6.155 11.104 1.00 1.04 H new ATOM 0 HA ASN A 42 10.619 -4.725 9.429 1.00 1.10 H new ATOM 0 HB2 ASN A 42 11.167 -6.619 11.705 1.00 1.40 H new ATOM 0 HB3 ASN A 42 12.155 -6.774 10.266 1.00 1.40 H new ATOM 0 HD21 ASN A 42 12.231 -3.258 12.508 1.00 2.84 H new ATOM 0 HD22 ASN A 42 10.808 -4.304 12.458 1.00 2.84 H new ATOM 636 N PRO A 43 8.998 -6.503 8.136 1.00 0.76 N ATOM 637 CA PRO A 43 8.568 -7.491 7.162 1.00 0.73 C ATOM 638 C PRO A 43 9.572 -7.603 6.013 1.00 0.69 C ATOM 639 O PRO A 43 10.493 -6.794 5.908 1.00 0.72 O ATOM 640 CB PRO A 43 7.195 -7.024 6.707 1.00 0.68 C ATOM 641 CG PRO A 43 7.106 -5.556 7.090 1.00 0.63 C ATOM 642 CD PRO A 43 8.240 -5.257 8.057 1.00 0.70 C ATOM 0 HA PRO A 43 8.514 -8.496 7.580 1.00 0.73 H new ATOM 0 HB2 PRO A 43 7.074 -7.155 5.632 1.00 0.68 H new ATOM 0 HB3 PRO A 43 6.406 -7.602 7.189 1.00 0.68 H new ATOM 0 HG2 PRO A 43 7.183 -4.925 6.204 1.00 0.63 H new ATOM 0 HG3 PRO A 43 6.143 -5.340 7.552 1.00 0.63 H new ATOM 0 HD2 PRO A 43 8.862 -4.437 7.697 1.00 0.70 H new ATOM 0 HD3 PRO A 43 7.859 -4.962 9.035 1.00 0.70 H new ATOM 650 N THR A 44 9.361 -8.612 5.181 1.00 0.67 N ATOM 651 CA THR A 44 10.237 -8.840 4.044 1.00 0.66 C ATOM 652 C THR A 44 9.532 -8.453 2.742 1.00 0.55 C ATOM 653 O THR A 44 8.320 -8.619 2.615 1.00 0.53 O ATOM 654 CB THR A 44 10.688 -10.301 4.080 1.00 0.74 C ATOM 655 OG1 THR A 44 9.547 -11.005 4.563 1.00 0.77 O ATOM 656 CG2 THR A 44 11.761 -10.557 5.140 1.00 0.88 C ATOM 0 H THR A 44 8.596 -9.281 5.271 1.00 0.67 H new ATOM 0 HA THR A 44 11.125 -8.210 4.096 1.00 0.66 H new ATOM 0 HB THR A 44 11.071 -10.587 3.100 1.00 0.74 H new ATOM 0 HG1 THR A 44 9.751 -11.962 4.616 1.00 0.77 H new ATOM 0 HG21 THR A 44 12.045 -11.609 5.123 1.00 0.88 H new ATOM 0 HG22 THR A 44 12.635 -9.941 4.929 1.00 0.88 H new ATOM 0 HG23 THR A 44 11.368 -10.303 6.124 1.00 0.88 H new ATOM 664 N GLU A 45 10.322 -7.944 1.808 1.00 0.53 N ATOM 665 CA GLU A 45 9.789 -7.532 0.520 1.00 0.45 C ATOM 666 C GLU A 45 9.228 -8.741 -0.233 1.00 0.41 C ATOM 667 O GLU A 45 8.419 -8.586 -1.147 1.00 0.37 O ATOM 668 CB GLU A 45 10.855 -6.815 -0.311 1.00 0.51 C ATOM 669 CG GLU A 45 12.018 -7.754 -0.639 1.00 0.59 C ATOM 670 CD GLU A 45 13.117 -7.017 -1.406 1.00 1.27 C ATOM 671 OE1 GLU A 45 12.868 -6.698 -2.589 1.00 2.39 O ATOM 672 OE2 GLU A 45 14.182 -6.788 -0.792 1.00 2.29 O ATOM 0 H GLU A 45 11.327 -7.807 1.917 1.00 0.53 H new ATOM 0 HA GLU A 45 8.976 -6.827 0.694 1.00 0.45 H new ATOM 0 HB2 GLU A 45 10.412 -6.443 -1.235 1.00 0.51 H new ATOM 0 HB3 GLU A 45 11.226 -5.948 0.236 1.00 0.51 H new ATOM 0 HG2 GLU A 45 12.427 -8.168 0.283 1.00 0.59 H new ATOM 0 HG3 GLU A 45 11.656 -8.594 -1.232 1.00 0.59 H new ATOM 679 N ALA A 46 9.679 -9.916 0.179 1.00 0.46 N ATOM 680 CA ALA A 46 9.232 -11.150 -0.445 1.00 0.45 C ATOM 681 C ALA A 46 7.769 -11.402 -0.077 1.00 0.45 C ATOM 682 O ALA A 46 6.912 -11.502 -0.954 1.00 0.45 O ATOM 683 CB ALA A 46 10.148 -12.299 -0.018 1.00 0.51 C ATOM 0 H ALA A 46 10.350 -10.040 0.937 1.00 0.46 H new ATOM 0 HA ALA A 46 9.290 -11.074 -1.531 1.00 0.45 H new ATOM 0 HB1 ALA A 46 9.813 -13.225 -0.486 1.00 0.51 H new ATOM 0 HB2 ALA A 46 11.170 -12.084 -0.329 1.00 0.51 H new ATOM 0 HB3 ALA A 46 10.114 -12.408 1.066 1.00 0.51 H new ATOM 689 N GLU A 47 7.527 -11.498 1.223 1.00 0.48 N ATOM 690 CA GLU A 47 6.182 -11.736 1.718 1.00 0.50 C ATOM 691 C GLU A 47 5.222 -10.674 1.179 1.00 0.45 C ATOM 692 O GLU A 47 4.080 -10.980 0.840 1.00 0.49 O ATOM 693 CB GLU A 47 6.160 -11.771 3.247 1.00 0.55 C ATOM 694 CG GLU A 47 6.656 -13.119 3.773 1.00 0.59 C ATOM 695 CD GLU A 47 5.889 -13.534 5.030 1.00 1.09 C ATOM 696 OE1 GLU A 47 5.607 -12.630 5.847 1.00 2.18 O ATOM 697 OE2 GLU A 47 5.602 -14.745 5.146 1.00 1.72 O ATOM 0 H GLU A 47 8.240 -11.415 1.948 1.00 0.48 H new ATOM 0 HA GLU A 47 5.851 -12.711 1.360 1.00 0.50 H new ATOM 0 HB2 GLU A 47 6.786 -10.970 3.641 1.00 0.55 H new ATOM 0 HB3 GLU A 47 5.146 -11.588 3.604 1.00 0.55 H new ATOM 0 HG2 GLU A 47 6.537 -13.880 3.002 1.00 0.59 H new ATOM 0 HG3 GLU A 47 7.721 -13.056 3.997 1.00 0.59 H new ATOM 704 N LEU A 48 5.720 -9.448 1.117 1.00 0.40 N ATOM 705 CA LEU A 48 4.921 -8.339 0.626 1.00 0.37 C ATOM 706 C LEU A 48 4.709 -8.498 -0.881 1.00 0.37 C ATOM 707 O LEU A 48 3.688 -8.068 -1.417 1.00 0.38 O ATOM 708 CB LEU A 48 5.556 -7.004 1.020 1.00 0.34 C ATOM 709 CG LEU A 48 5.270 -6.520 2.443 1.00 0.38 C ATOM 710 CD1 LEU A 48 3.766 -6.496 2.722 1.00 0.42 C ATOM 711 CD2 LEU A 48 6.030 -7.359 3.471 1.00 0.44 C ATOM 0 H LEU A 48 6.668 -9.198 1.399 1.00 0.40 H new ATOM 0 HA LEU A 48 3.935 -8.345 1.090 1.00 0.37 H new ATOM 0 HB2 LEU A 48 6.636 -7.087 0.896 1.00 0.34 H new ATOM 0 HB3 LEU A 48 5.213 -6.241 0.322 1.00 0.34 H new ATOM 0 HG LEU A 48 5.631 -5.496 2.534 1.00 0.38 H new ATOM 0 HD11 LEU A 48 3.590 -6.148 3.740 1.00 0.42 H new ATOM 0 HD12 LEU A 48 3.276 -5.822 2.019 1.00 0.42 H new ATOM 0 HD13 LEU A 48 3.358 -7.500 2.606 1.00 0.42 H new ATOM 0 HD21 LEU A 48 5.809 -6.994 4.474 1.00 0.44 H new ATOM 0 HD22 LEU A 48 5.723 -8.402 3.389 1.00 0.44 H new ATOM 0 HD23 LEU A 48 7.101 -7.281 3.284 1.00 0.44 H new ATOM 723 N GLN A 49 5.689 -9.116 -1.523 1.00 0.37 N ATOM 724 CA GLN A 49 5.623 -9.337 -2.957 1.00 0.38 C ATOM 725 C GLN A 49 4.323 -10.055 -3.324 1.00 0.35 C ATOM 726 O GLN A 49 3.728 -9.778 -4.364 1.00 0.35 O ATOM 727 CB GLN A 49 6.841 -10.122 -3.448 1.00 0.42 C ATOM 728 CG GLN A 49 6.948 -10.071 -4.974 1.00 0.46 C ATOM 729 CD GLN A 49 8.234 -10.744 -5.456 1.00 0.58 C ATOM 730 OE1 GLN A 49 9.020 -11.265 -4.682 1.00 1.05 O ATOM 731 NE2 GLN A 49 8.403 -10.705 -6.775 1.00 1.49 N ATOM 0 H GLN A 49 6.534 -9.471 -1.076 1.00 0.37 H new ATOM 0 HA GLN A 49 5.633 -8.367 -3.455 1.00 0.38 H new ATOM 0 HB2 GLN A 49 7.747 -9.711 -3.002 1.00 0.42 H new ATOM 0 HB3 GLN A 49 6.766 -11.159 -3.120 1.00 0.42 H new ATOM 0 HG2 GLN A 49 6.085 -10.566 -5.419 1.00 0.46 H new ATOM 0 HG3 GLN A 49 6.928 -9.034 -5.309 1.00 0.46 H new ATOM 0 HE21 GLN A 49 7.705 -10.252 -7.365 1.00 1.49 H new ATOM 0 HE22 GLN A 49 9.230 -11.128 -7.196 1.00 1.49 H new ATOM 740 N ASP A 50 3.920 -10.965 -2.449 1.00 0.35 N ATOM 741 CA ASP A 50 2.702 -11.726 -2.668 1.00 0.36 C ATOM 742 C ASP A 50 1.492 -10.807 -2.488 1.00 0.35 C ATOM 743 O ASP A 50 0.476 -10.972 -3.161 1.00 0.36 O ATOM 744 CB ASP A 50 2.579 -12.872 -1.662 1.00 0.40 C ATOM 745 CG ASP A 50 1.203 -13.537 -1.604 1.00 0.85 C ATOM 746 OD1 ASP A 50 0.940 -14.375 -2.493 1.00 1.40 O ATOM 747 OD2 ASP A 50 0.445 -13.193 -0.671 1.00 2.35 O ATOM 0 H ASP A 50 4.416 -11.192 -1.587 1.00 0.35 H new ATOM 0 HA ASP A 50 2.738 -12.135 -3.678 1.00 0.36 H new ATOM 0 HB2 ASP A 50 3.322 -13.631 -1.906 1.00 0.40 H new ATOM 0 HB3 ASP A 50 2.824 -12.493 -0.670 1.00 0.40 H new ATOM 752 N MET A 51 1.642 -9.857 -1.575 1.00 0.37 N ATOM 753 CA MET A 51 0.575 -8.911 -1.298 1.00 0.39 C ATOM 754 C MET A 51 0.394 -7.932 -2.459 1.00 0.39 C ATOM 755 O MET A 51 -0.691 -7.833 -3.030 1.00 0.41 O ATOM 756 CB MET A 51 0.900 -8.135 -0.020 1.00 0.43 C ATOM 757 CG MET A 51 0.580 -8.967 1.223 1.00 0.52 C ATOM 758 SD MET A 51 -0.706 -8.173 2.174 1.00 1.33 S ATOM 759 CE MET A 51 0.275 -7.450 3.479 1.00 2.73 C ATOM 0 H MET A 51 2.486 -9.723 -1.018 1.00 0.37 H new ATOM 0 HA MET A 51 -0.354 -9.467 -1.170 1.00 0.39 H new ATOM 0 HB2 MET A 51 1.955 -7.859 -0.016 1.00 0.43 H new ATOM 0 HB3 MET A 51 0.328 -7.207 0.002 1.00 0.43 H new ATOM 0 HG2 MET A 51 0.262 -9.967 0.929 1.00 0.52 H new ATOM 0 HG3 MET A 51 1.476 -9.084 1.833 1.00 0.52 H new ATOM 0 HE1 MET A 51 -0.383 -7.004 4.224 1.00 2.73 H new ATOM 0 HE2 MET A 51 0.883 -8.223 3.948 1.00 2.73 H new ATOM 0 HE3 MET A 51 0.925 -6.681 3.062 1.00 2.73 H new ATOM 769 N ILE A 52 1.475 -7.233 -2.775 1.00 0.37 N ATOM 770 CA ILE A 52 1.449 -6.264 -3.858 1.00 0.38 C ATOM 771 C ILE A 52 0.844 -6.914 -5.103 1.00 0.36 C ATOM 772 O ILE A 52 0.042 -6.297 -5.803 1.00 0.34 O ATOM 773 CB ILE A 52 2.844 -5.679 -4.085 1.00 0.40 C ATOM 774 CG1 ILE A 52 3.877 -6.788 -4.298 1.00 0.39 C ATOM 775 CG2 ILE A 52 3.239 -4.740 -2.943 1.00 0.49 C ATOM 776 CD1 ILE A 52 4.044 -7.104 -5.786 1.00 0.40 C ATOM 0 H ILE A 52 2.374 -7.318 -2.300 1.00 0.37 H new ATOM 0 HA ILE A 52 0.812 -5.418 -3.599 1.00 0.38 H new ATOM 0 HB ILE A 52 2.819 -5.083 -4.997 1.00 0.40 H new ATOM 0 HG12 ILE A 52 4.835 -6.483 -3.878 1.00 0.39 H new ATOM 0 HG13 ILE A 52 3.567 -7.686 -3.764 1.00 0.39 H new ATOM 0 HG21 ILE A 52 4.235 -4.338 -3.130 1.00 0.49 H new ATOM 0 HG22 ILE A 52 2.523 -3.920 -2.882 1.00 0.49 H new ATOM 0 HG23 ILE A 52 3.241 -5.291 -2.003 1.00 0.49 H new ATOM 0 HD11 ILE A 52 4.784 -7.895 -5.909 1.00 0.40 H new ATOM 0 HD12 ILE A 52 3.090 -7.432 -6.198 1.00 0.40 H new ATOM 0 HD13 ILE A 52 4.378 -6.210 -6.313 1.00 0.40 H new ATOM 788 N ASN A 53 1.252 -8.152 -5.343 1.00 0.39 N ATOM 789 CA ASN A 53 0.760 -8.893 -6.492 1.00 0.38 C ATOM 790 C ASN A 53 -0.753 -9.083 -6.362 1.00 0.40 C ATOM 791 O ASN A 53 -1.472 -9.068 -7.360 1.00 0.42 O ATOM 792 CB ASN A 53 1.405 -10.278 -6.573 1.00 0.45 C ATOM 793 CG ASN A 53 1.645 -10.687 -8.027 1.00 0.79 C ATOM 794 OD1 ASN A 53 0.729 -10.822 -8.820 1.00 1.39 O ATOM 795 ND2 ASN A 53 2.926 -10.877 -8.331 1.00 1.65 N ATOM 0 H ASN A 53 1.918 -8.660 -4.761 1.00 0.39 H new ATOM 0 HA ASN A 53 1.009 -8.327 -7.389 1.00 0.38 H new ATOM 0 HB2 ASN A 53 2.351 -10.275 -6.032 1.00 0.45 H new ATOM 0 HB3 ASN A 53 0.762 -11.012 -6.087 1.00 0.45 H new ATOM 0 HD21 ASN A 53 3.190 -11.153 -9.277 1.00 1.65 H new ATOM 0 HD22 ASN A 53 3.644 -10.747 -7.618 1.00 1.65 H new ATOM 802 N GLU A 54 -1.190 -9.256 -5.123 1.00 0.43 N ATOM 803 CA GLU A 54 -2.604 -9.449 -4.850 1.00 0.49 C ATOM 804 C GLU A 54 -3.372 -8.145 -5.079 1.00 0.47 C ATOM 805 O GLU A 54 -4.273 -8.090 -5.914 1.00 0.52 O ATOM 806 CB GLU A 54 -2.822 -9.970 -3.428 1.00 0.56 C ATOM 807 CG GLU A 54 -4.313 -10.055 -3.097 1.00 0.62 C ATOM 808 CD GLU A 54 -4.769 -11.512 -2.992 1.00 0.81 C ATOM 809 OE1 GLU A 54 -4.270 -12.198 -2.074 1.00 1.59 O ATOM 810 OE2 GLU A 54 -5.606 -11.906 -3.833 1.00 1.79 O ATOM 0 H GLU A 54 -0.590 -9.267 -4.298 1.00 0.43 H new ATOM 0 HA GLU A 54 -2.988 -10.200 -5.540 1.00 0.49 H new ATOM 0 HB2 GLU A 54 -2.366 -10.955 -3.324 1.00 0.56 H new ATOM 0 HB3 GLU A 54 -2.325 -9.312 -2.716 1.00 0.56 H new ATOM 0 HG2 GLU A 54 -4.510 -9.540 -2.157 1.00 0.62 H new ATOM 0 HG3 GLU A 54 -4.890 -9.544 -3.868 1.00 0.62 H new ATOM 817 N VAL A 55 -2.986 -7.128 -4.323 1.00 0.42 N ATOM 818 CA VAL A 55 -3.626 -5.828 -4.433 1.00 0.42 C ATOM 819 C VAL A 55 -3.482 -5.313 -5.866 1.00 0.42 C ATOM 820 O VAL A 55 -4.379 -4.650 -6.385 1.00 0.62 O ATOM 821 CB VAL A 55 -3.046 -4.869 -3.392 1.00 0.40 C ATOM 822 CG1 VAL A 55 -2.917 -5.552 -2.029 1.00 0.38 C ATOM 823 CG2 VAL A 55 -1.699 -4.308 -3.853 1.00 0.45 C ATOM 0 H VAL A 55 -2.238 -7.178 -3.632 1.00 0.42 H new ATOM 0 HA VAL A 55 -4.692 -5.909 -4.222 1.00 0.42 H new ATOM 0 HB VAL A 55 -3.738 -4.034 -3.284 1.00 0.40 H new ATOM 0 HG11 VAL A 55 -2.502 -4.848 -1.307 1.00 0.38 H new ATOM 0 HG12 VAL A 55 -3.900 -5.880 -1.692 1.00 0.38 H new ATOM 0 HG13 VAL A 55 -2.256 -6.415 -2.115 1.00 0.38 H new ATOM 0 HG21 VAL A 55 -1.309 -3.629 -3.095 1.00 0.45 H new ATOM 0 HG22 VAL A 55 -0.996 -5.127 -4.003 1.00 0.45 H new ATOM 0 HG23 VAL A 55 -1.832 -3.767 -4.790 1.00 0.45 H new ATOM 833 N ASP A 56 -2.346 -5.637 -6.466 1.00 0.28 N ATOM 834 CA ASP A 56 -2.072 -5.216 -7.830 1.00 0.31 C ATOM 835 C ASP A 56 -3.058 -5.901 -8.778 1.00 0.35 C ATOM 836 O ASP A 56 -2.975 -7.108 -8.999 1.00 0.42 O ATOM 837 CB ASP A 56 -0.656 -5.610 -8.254 1.00 0.44 C ATOM 838 CG ASP A 56 -0.317 -5.321 -9.718 1.00 0.52 C ATOM 839 OD1 ASP A 56 -0.432 -4.138 -10.105 1.00 0.60 O ATOM 840 OD2 ASP A 56 0.050 -6.290 -10.417 1.00 0.98 O ATOM 0 H ASP A 56 -1.604 -6.187 -6.032 1.00 0.28 H new ATOM 0 HA ASP A 56 -2.173 -4.132 -7.875 1.00 0.31 H new ATOM 0 HB2 ASP A 56 0.057 -5.083 -7.620 1.00 0.44 H new ATOM 0 HB3 ASP A 56 -0.520 -6.675 -8.068 1.00 0.44 H new ATOM 845 N ALA A 57 -3.969 -5.101 -9.312 1.00 0.41 N ATOM 846 CA ALA A 57 -4.970 -5.615 -10.232 1.00 0.55 C ATOM 847 C ALA A 57 -4.601 -5.209 -11.660 1.00 0.62 C ATOM 848 O ALA A 57 -4.642 -6.032 -12.574 1.00 0.72 O ATOM 849 CB ALA A 57 -6.352 -5.105 -9.820 1.00 0.61 C ATOM 0 H ALA A 57 -4.035 -4.100 -9.125 1.00 0.41 H new ATOM 0 HA ALA A 57 -5.000 -6.704 -10.196 1.00 0.55 H new ATOM 0 HB1 ALA A 57 -7.103 -5.490 -10.510 1.00 0.61 H new ATOM 0 HB2 ALA A 57 -6.579 -5.445 -8.810 1.00 0.61 H new ATOM 0 HB3 ALA A 57 -6.360 -4.015 -9.846 1.00 0.61 H new ATOM 855 N ASP A 58 -4.248 -3.941 -11.808 1.00 0.63 N ATOM 856 CA ASP A 58 -3.871 -3.415 -13.110 1.00 0.75 C ATOM 857 C ASP A 58 -2.996 -4.440 -13.834 1.00 0.76 C ATOM 858 O ASP A 58 -3.012 -4.518 -15.062 1.00 0.91 O ATOM 859 CB ASP A 58 -3.068 -2.121 -12.970 1.00 0.81 C ATOM 860 CG ASP A 58 -3.515 -1.202 -11.831 1.00 1.52 C ATOM 861 OD1 ASP A 58 -4.599 -0.598 -11.982 1.00 2.89 O ATOM 862 OD2 ASP A 58 -2.762 -1.124 -10.836 1.00 1.85 O ATOM 0 H ASP A 58 -4.215 -3.262 -11.048 1.00 0.63 H new ATOM 0 HA ASP A 58 -4.784 -3.213 -13.670 1.00 0.75 H new ATOM 0 HB2 ASP A 58 -2.019 -2.377 -12.820 1.00 0.81 H new ATOM 0 HB3 ASP A 58 -3.131 -1.569 -13.908 1.00 0.81 H new ATOM 867 N GLY A 59 -2.252 -5.200 -13.044 1.00 0.62 N ATOM 868 CA GLY A 59 -1.372 -6.216 -13.595 1.00 0.66 C ATOM 869 C GLY A 59 0.037 -5.661 -13.814 1.00 0.65 C ATOM 870 O GLY A 59 0.306 -5.027 -14.834 1.00 0.87 O ATOM 0 H GLY A 59 -2.241 -5.132 -12.026 1.00 0.62 H new ATOM 0 HA2 GLY A 59 -1.329 -7.070 -12.919 1.00 0.66 H new ATOM 0 HA3 GLY A 59 -1.775 -6.577 -14.541 1.00 0.66 H new ATOM 874 N ASP A 60 0.898 -5.918 -12.841 1.00 0.49 N ATOM 875 CA ASP A 60 2.272 -5.452 -12.915 1.00 0.52 C ATOM 876 C ASP A 60 3.025 -5.895 -11.660 1.00 0.50 C ATOM 877 O ASP A 60 3.965 -6.685 -11.741 1.00 0.60 O ATOM 878 CB ASP A 60 2.333 -3.925 -12.988 1.00 0.56 C ATOM 879 CG ASP A 60 1.259 -3.196 -12.178 1.00 0.86 C ATOM 880 OD1 ASP A 60 0.067 -3.444 -12.462 1.00 2.18 O ATOM 881 OD2 ASP A 60 1.654 -2.407 -11.293 1.00 1.70 O ATOM 0 H ASP A 60 0.671 -6.443 -11.997 1.00 0.49 H new ATOM 0 HA ASP A 60 2.723 -5.874 -13.813 1.00 0.52 H new ATOM 0 HB2 ASP A 60 3.313 -3.598 -12.640 1.00 0.56 H new ATOM 0 HB3 ASP A 60 2.248 -3.622 -14.032 1.00 0.56 H new ATOM 886 N GLY A 61 2.584 -5.368 -10.527 1.00 0.51 N ATOM 887 CA GLY A 61 3.205 -5.700 -9.255 1.00 0.56 C ATOM 888 C GLY A 61 3.537 -4.435 -8.461 1.00 0.65 C ATOM 889 O GLY A 61 4.639 -4.302 -7.931 1.00 1.25 O ATOM 0 H GLY A 61 1.804 -4.714 -10.463 1.00 0.51 H new ATOM 0 HA2 GLY A 61 2.535 -6.333 -8.673 1.00 0.56 H new ATOM 0 HA3 GLY A 61 4.115 -6.274 -9.429 1.00 0.56 H new ATOM 893 N THR A 62 2.563 -3.538 -8.403 1.00 0.56 N ATOM 894 CA THR A 62 2.738 -2.289 -7.682 1.00 0.56 C ATOM 895 C THR A 62 1.427 -1.870 -7.015 1.00 0.52 C ATOM 896 O THR A 62 0.360 -2.369 -7.368 1.00 0.51 O ATOM 897 CB THR A 62 3.280 -1.248 -8.664 1.00 0.62 C ATOM 898 OG1 THR A 62 4.377 -1.904 -9.295 1.00 0.69 O ATOM 899 CG2 THR A 62 3.918 -0.051 -7.957 1.00 0.61 C ATOM 0 H THR A 62 1.650 -3.652 -8.844 1.00 0.56 H new ATOM 0 HA THR A 62 3.458 -2.398 -6.871 1.00 0.56 H new ATOM 0 HB THR A 62 2.471 -0.900 -9.307 1.00 0.62 H new ATOM 0 HG1 THR A 62 4.787 -1.300 -9.949 1.00 0.69 H new ATOM 0 HG21 THR A 62 4.286 0.657 -8.700 1.00 0.61 H new ATOM 0 HG22 THR A 62 3.175 0.438 -7.327 1.00 0.61 H new ATOM 0 HG23 THR A 62 4.748 -0.393 -7.340 1.00 0.61 H new ATOM 907 N ILE A 63 1.550 -0.958 -6.062 1.00 0.55 N ATOM 908 CA ILE A 63 0.388 -0.466 -5.343 1.00 0.53 C ATOM 909 C ILE A 63 -0.031 0.886 -5.923 1.00 0.55 C ATOM 910 O ILE A 63 0.597 1.388 -6.854 1.00 0.70 O ATOM 911 CB ILE A 63 0.664 -0.431 -3.838 1.00 0.56 C ATOM 912 CG1 ILE A 63 1.610 -1.561 -3.428 1.00 0.68 C ATOM 913 CG2 ILE A 63 -0.640 -0.456 -3.040 1.00 0.56 C ATOM 914 CD1 ILE A 63 1.772 -1.616 -1.908 1.00 0.89 C ATOM 0 H ILE A 63 2.437 -0.547 -5.771 1.00 0.55 H new ATOM 0 HA ILE A 63 -0.455 -1.144 -5.473 1.00 0.53 H new ATOM 0 HB ILE A 63 1.165 0.509 -3.604 1.00 0.56 H new ATOM 0 HG12 ILE A 63 1.223 -2.513 -3.791 1.00 0.68 H new ATOM 0 HG13 ILE A 63 2.583 -1.413 -3.896 1.00 0.68 H new ATOM 0 HG21 ILE A 63 -0.415 -0.430 -1.974 1.00 0.56 H new ATOM 0 HG22 ILE A 63 -1.245 0.411 -3.304 1.00 0.56 H new ATOM 0 HG23 ILE A 63 -1.191 -1.367 -3.272 1.00 0.56 H new ATOM 0 HD11 ILE A 63 2.449 -2.428 -1.643 1.00 0.89 H new ATOM 0 HD12 ILE A 63 2.182 -0.671 -1.551 1.00 0.89 H new ATOM 0 HD13 ILE A 63 0.801 -1.788 -1.445 1.00 0.89 H new ATOM 926 N ASP A 64 -1.090 1.438 -5.348 1.00 0.68 N ATOM 927 CA ASP A 64 -1.601 2.723 -5.797 1.00 0.71 C ATOM 928 C ASP A 64 -2.702 3.190 -4.843 1.00 0.67 C ATOM 929 O ASP A 64 -3.011 2.511 -3.865 1.00 0.70 O ATOM 930 CB ASP A 64 -2.203 2.617 -7.199 1.00 0.68 C ATOM 931 CG ASP A 64 -2.400 3.951 -7.920 1.00 1.79 C ATOM 932 OD1 ASP A 64 -1.678 4.905 -7.557 1.00 3.00 O ATOM 933 OD2 ASP A 64 -3.268 3.988 -8.819 1.00 2.49 O ATOM 0 H ASP A 64 -1.608 1.019 -4.576 1.00 0.68 H new ATOM 0 HA ASP A 64 -0.771 3.429 -5.814 1.00 0.71 H new ATOM 0 HB2 ASP A 64 -1.558 1.984 -7.808 1.00 0.68 H new ATOM 0 HB3 ASP A 64 -3.167 2.114 -7.127 1.00 0.68 H new ATOM 938 N PHE A 65 -3.265 4.346 -5.161 1.00 0.68 N ATOM 939 CA PHE A 65 -4.326 4.912 -4.345 1.00 0.73 C ATOM 940 C PHE A 65 -5.519 3.959 -4.258 1.00 0.63 C ATOM 941 O PHE A 65 -6.002 3.660 -3.167 1.00 0.65 O ATOM 942 CB PHE A 65 -4.771 6.208 -5.026 1.00 0.82 C ATOM 943 CG PHE A 65 -4.894 7.400 -4.076 1.00 1.10 C ATOM 944 CD1 PHE A 65 -3.786 7.902 -3.468 1.00 0.83 C ATOM 945 CD2 PHE A 65 -6.112 7.958 -3.839 1.00 2.70 C ATOM 946 CE1 PHE A 65 -3.900 9.009 -2.585 1.00 0.85 C ATOM 947 CE2 PHE A 65 -6.226 9.065 -2.956 1.00 2.97 C ATOM 948 CZ PHE A 65 -5.118 9.567 -2.348 1.00 1.65 C ATOM 0 H PHE A 65 -3.006 4.907 -5.973 1.00 0.68 H new ATOM 0 HA PHE A 65 -3.963 5.089 -3.333 1.00 0.73 H new ATOM 0 HB2 PHE A 65 -4.059 6.456 -5.813 1.00 0.82 H new ATOM 0 HB3 PHE A 65 -5.734 6.041 -5.509 1.00 0.82 H new ATOM 0 HD1 PHE A 65 -2.819 7.459 -3.656 1.00 0.83 H new ATOM 0 HD2 PHE A 65 -6.992 7.559 -4.322 1.00 2.70 H new ATOM 0 HE1 PHE A 65 -3.020 9.408 -2.102 1.00 0.85 H new ATOM 0 HE2 PHE A 65 -7.193 9.508 -2.768 1.00 2.97 H new ATOM 0 HZ PHE A 65 -5.205 10.409 -1.677 1.00 1.65 H new ATOM 958 N PRO A 66 -5.972 3.495 -5.454 1.00 0.56 N ATOM 959 CA PRO A 66 -7.100 2.581 -5.523 1.00 0.57 C ATOM 960 C PRO A 66 -6.690 1.171 -5.092 1.00 0.51 C ATOM 961 O PRO A 66 -7.475 0.456 -4.470 1.00 0.65 O ATOM 962 CB PRO A 66 -7.571 2.647 -6.966 1.00 0.62 C ATOM 963 CG PRO A 66 -6.413 3.234 -7.757 1.00 0.56 C ATOM 964 CD PRO A 66 -5.425 3.827 -6.766 1.00 0.55 C ATOM 0 HA PRO A 66 -7.906 2.854 -4.842 1.00 0.57 H new ATOM 0 HB2 PRO A 66 -7.834 1.656 -7.336 1.00 0.62 H new ATOM 0 HB3 PRO A 66 -8.462 3.269 -7.058 1.00 0.62 H new ATOM 0 HG2 PRO A 66 -5.933 2.463 -8.360 1.00 0.56 H new ATOM 0 HG3 PRO A 66 -6.770 4.000 -8.445 1.00 0.56 H new ATOM 0 HD2 PRO A 66 -4.429 3.404 -6.898 1.00 0.55 H new ATOM 0 HD3 PRO A 66 -5.333 4.905 -6.895 1.00 0.55 H new ATOM 972 N GLU A 67 -5.463 0.814 -5.440 1.00 0.40 N ATOM 973 CA GLU A 67 -4.940 -0.498 -5.096 1.00 0.43 C ATOM 974 C GLU A 67 -4.725 -0.605 -3.585 1.00 0.44 C ATOM 975 O GLU A 67 -5.164 -1.569 -2.959 1.00 0.59 O ATOM 976 CB GLU A 67 -3.644 -0.787 -5.856 1.00 0.41 C ATOM 977 CG GLU A 67 -3.843 -0.621 -7.364 1.00 0.73 C ATOM 978 CD GLU A 67 -2.582 -1.025 -8.131 1.00 0.70 C ATOM 979 OE1 GLU A 67 -1.647 -0.197 -8.162 1.00 1.97 O ATOM 980 OE2 GLU A 67 -2.583 -2.153 -8.670 1.00 1.22 O ATOM 0 H GLU A 67 -4.816 1.410 -5.956 1.00 0.40 H new ATOM 0 HA GLU A 67 -5.672 -1.249 -5.393 1.00 0.43 H new ATOM 0 HB2 GLU A 67 -2.859 -0.113 -5.513 1.00 0.41 H new ATOM 0 HB3 GLU A 67 -3.310 -1.802 -5.639 1.00 0.41 H new ATOM 0 HG2 GLU A 67 -4.684 -1.231 -7.693 1.00 0.73 H new ATOM 0 HG3 GLU A 67 -4.094 0.416 -7.589 1.00 0.73 H new ATOM 987 N PHE A 68 -4.051 0.398 -3.043 1.00 0.47 N ATOM 988 CA PHE A 68 -3.773 0.429 -1.617 1.00 0.53 C ATOM 989 C PHE A 68 -5.064 0.316 -0.804 1.00 0.38 C ATOM 990 O PHE A 68 -5.207 -0.587 0.019 1.00 0.34 O ATOM 991 CB PHE A 68 -3.113 1.777 -1.319 1.00 0.77 C ATOM 992 CG PHE A 68 -2.756 1.982 0.155 1.00 1.45 C ATOM 993 CD1 PHE A 68 -3.742 2.144 1.077 1.00 3.53 C ATOM 994 CD2 PHE A 68 -1.452 2.003 0.542 1.00 0.39 C ATOM 995 CE1 PHE A 68 -3.410 2.334 2.445 1.00 4.21 C ATOM 996 CE2 PHE A 68 -1.120 2.193 1.909 1.00 0.74 C ATOM 997 CZ PHE A 68 -2.106 2.355 2.832 1.00 2.76 C ATOM 0 H PHE A 68 -3.689 1.196 -3.566 1.00 0.47 H new ATOM 0 HA PHE A 68 -3.130 -0.408 -1.345 1.00 0.53 H new ATOM 0 HB2 PHE A 68 -2.207 1.867 -1.918 1.00 0.77 H new ATOM 0 HB3 PHE A 68 -3.784 2.576 -1.634 1.00 0.77 H new ATOM 0 HD1 PHE A 68 -4.777 2.128 0.769 1.00 3.53 H new ATOM 0 HD2 PHE A 68 -0.669 1.875 -0.191 1.00 0.39 H new ATOM 0 HE1 PHE A 68 -4.193 2.462 3.178 1.00 4.21 H new ATOM 0 HE2 PHE A 68 -0.085 2.209 2.216 1.00 0.74 H new ATOM 0 HZ PHE A 68 -1.854 2.500 3.872 1.00 2.76 H new ATOM 1007 N LEU A 69 -5.972 1.245 -1.063 1.00 0.55 N ATOM 1008 CA LEU A 69 -7.247 1.261 -0.366 1.00 0.64 C ATOM 1009 C LEU A 69 -7.740 -0.175 -0.180 1.00 0.60 C ATOM 1010 O LEU A 69 -8.084 -0.578 0.930 1.00 0.76 O ATOM 1011 CB LEU A 69 -8.245 2.164 -1.094 1.00 0.87 C ATOM 1012 CG LEU A 69 -9.621 1.556 -1.372 1.00 1.53 C ATOM 1013 CD1 LEU A 69 -10.414 1.378 -0.076 1.00 2.45 C ATOM 1014 CD2 LEU A 69 -10.388 2.385 -2.405 1.00 1.80 C ATOM 0 H LEU A 69 -5.850 1.993 -1.746 1.00 0.55 H new ATOM 0 HA LEU A 69 -7.131 1.690 0.629 1.00 0.64 H new ATOM 0 HB2 LEU A 69 -8.383 3.070 -0.504 1.00 0.87 H new ATOM 0 HB3 LEU A 69 -7.805 2.467 -2.044 1.00 0.87 H new ATOM 0 HG LEU A 69 -9.476 0.564 -1.799 1.00 1.53 H new ATOM 0 HD11 LEU A 69 -11.388 0.944 -0.302 1.00 2.45 H new ATOM 0 HD12 LEU A 69 -9.869 0.715 0.596 1.00 2.45 H new ATOM 0 HD13 LEU A 69 -10.551 2.348 0.403 1.00 2.45 H new ATOM 0 HD21 LEU A 69 -11.363 1.931 -2.585 1.00 1.80 H new ATOM 0 HD22 LEU A 69 -10.524 3.399 -2.029 1.00 1.80 H new ATOM 0 HD23 LEU A 69 -9.825 2.416 -3.338 1.00 1.80 H new ATOM 1026 N THR A 70 -7.758 -0.908 -1.284 1.00 0.53 N ATOM 1027 CA THR A 70 -8.203 -2.291 -1.256 1.00 0.68 C ATOM 1028 C THR A 70 -7.446 -3.073 -0.181 1.00 0.66 C ATOM 1029 O THR A 70 -8.054 -3.777 0.624 1.00 0.73 O ATOM 1030 CB THR A 70 -8.034 -2.870 -2.662 1.00 0.91 C ATOM 1031 OG1 THR A 70 -8.866 -2.050 -3.478 1.00 1.07 O ATOM 1032 CG2 THR A 70 -8.641 -4.268 -2.796 1.00 0.89 C ATOM 0 H THR A 70 -7.472 -0.570 -2.203 1.00 0.53 H new ATOM 0 HA THR A 70 -9.256 -2.363 -0.984 1.00 0.68 H new ATOM 0 HB THR A 70 -6.974 -2.909 -2.913 1.00 0.91 H new ATOM 0 HG1 THR A 70 -8.346 -1.292 -3.817 1.00 1.07 H new ATOM 0 HG21 THR A 70 -8.494 -4.633 -3.813 1.00 0.89 H new ATOM 0 HG22 THR A 70 -8.154 -4.945 -2.094 1.00 0.89 H new ATOM 0 HG23 THR A 70 -9.708 -4.224 -2.577 1.00 0.89 H new ATOM 1040 N MET A 71 -6.130 -2.925 -0.203 1.00 0.67 N ATOM 1041 CA MET A 71 -5.283 -3.608 0.760 1.00 0.77 C ATOM 1042 C MET A 71 -5.771 -3.365 2.189 1.00 0.69 C ATOM 1043 O MET A 71 -6.115 -4.307 2.901 1.00 0.77 O ATOM 1044 CB MET A 71 -3.843 -3.110 0.619 1.00 0.86 C ATOM 1045 CG MET A 71 -2.902 -3.884 1.543 1.00 0.91 C ATOM 1046 SD MET A 71 -2.983 -5.629 1.174 1.00 2.28 S ATOM 1047 CE MET A 71 -3.577 -6.249 2.739 1.00 2.98 C ATOM 0 H MET A 71 -5.629 -2.342 -0.873 1.00 0.67 H new ATOM 0 HA MET A 71 -5.327 -4.678 0.559 1.00 0.77 H new ATOM 0 HB2 MET A 71 -3.516 -3.221 -0.415 1.00 0.86 H new ATOM 0 HB3 MET A 71 -3.797 -2.047 0.855 1.00 0.86 H new ATOM 0 HG2 MET A 71 -1.880 -3.525 1.419 1.00 0.91 H new ATOM 0 HG3 MET A 71 -3.177 -3.711 2.583 1.00 0.91 H new ATOM 0 HE1 MET A 71 -3.323 -7.305 2.832 1.00 2.98 H new ATOM 0 HE2 MET A 71 -3.112 -5.691 3.552 1.00 2.98 H new ATOM 0 HE3 MET A 71 -4.659 -6.130 2.790 1.00 2.98 H new ATOM 1057 N MET A 72 -5.784 -2.095 2.567 1.00 0.59 N ATOM 1058 CA MET A 72 -6.224 -1.715 3.899 1.00 0.60 C ATOM 1059 C MET A 72 -7.672 -2.144 4.141 1.00 0.52 C ATOM 1060 O MET A 72 -7.951 -2.907 5.065 1.00 0.60 O ATOM 1061 CB MET A 72 -6.106 -0.199 4.063 1.00 0.63 C ATOM 1062 CG MET A 72 -5.647 0.166 5.476 1.00 1.38 C ATOM 1063 SD MET A 72 -3.944 0.702 5.445 1.00 2.34 S ATOM 1064 CE MET A 72 -3.981 1.924 6.746 1.00 3.01 C ATOM 0 H MET A 72 -5.497 -1.316 1.974 1.00 0.59 H new ATOM 0 HA MET A 72 -5.589 -2.218 4.628 1.00 0.60 H new ATOM 0 HB2 MET A 72 -5.398 0.195 3.334 1.00 0.63 H new ATOM 0 HB3 MET A 72 -7.069 0.269 3.858 1.00 0.63 H new ATOM 0 HG2 MET A 72 -6.279 0.957 5.879 1.00 1.38 H new ATOM 0 HG3 MET A 72 -5.754 -0.695 6.136 1.00 1.38 H new ATOM 0 HE1 MET A 72 -2.990 2.363 6.861 1.00 3.01 H new ATOM 0 HE2 MET A 72 -4.696 2.706 6.491 1.00 3.01 H new ATOM 0 HE3 MET A 72 -4.279 1.451 7.681 1.00 3.01 H new ATOM 1074 N ALA A 73 -8.556 -1.635 3.296 1.00 0.44 N ATOM 1075 CA ALA A 73 -9.969 -1.956 3.406 1.00 0.48 C ATOM 1076 C ALA A 73 -10.131 -3.465 3.604 1.00 0.57 C ATOM 1077 O ALA A 73 -10.753 -3.904 4.570 1.00 0.67 O ATOM 1078 CB ALA A 73 -10.706 -1.448 2.166 1.00 0.48 C ATOM 0 H ALA A 73 -8.321 -1.002 2.531 1.00 0.44 H new ATOM 0 HA ALA A 73 -10.409 -1.461 4.272 1.00 0.48 H new ATOM 0 HB1 ALA A 73 -11.766 -1.689 2.249 1.00 0.48 H new ATOM 0 HB2 ALA A 73 -10.584 -0.368 2.088 1.00 0.48 H new ATOM 0 HB3 ALA A 73 -10.294 -1.925 1.277 1.00 0.48 H new ATOM 1084 N ARG A 74 -9.560 -4.216 2.674 1.00 0.60 N ATOM 1085 CA ARG A 74 -9.633 -5.666 2.734 1.00 0.74 C ATOM 1086 C ARG A 74 -8.980 -6.177 4.020 1.00 0.75 C ATOM 1087 O ARG A 74 -9.457 -7.137 4.623 1.00 0.87 O ATOM 1088 CB ARG A 74 -8.938 -6.303 1.529 1.00 0.84 C ATOM 1089 CG ARG A 74 -9.763 -6.110 0.255 1.00 0.91 C ATOM 1090 CD ARG A 74 -10.588 -7.359 -0.058 1.00 1.10 C ATOM 1091 NE ARG A 74 -11.336 -7.168 -1.321 1.00 1.59 N ATOM 1092 CZ ARG A 74 -12.409 -7.889 -1.676 1.00 2.28 C ATOM 1093 NH1 ARG A 74 -12.866 -8.853 -0.865 1.00 3.01 N ATOM 1094 NH2 ARG A 74 -13.024 -7.646 -2.841 1.00 3.15 N ATOM 0 H ARG A 74 -9.045 -3.848 1.875 1.00 0.60 H new ATOM 0 HA ARG A 74 -10.686 -5.946 2.721 1.00 0.74 H new ATOM 0 HB2 ARG A 74 -7.951 -5.860 1.398 1.00 0.84 H new ATOM 0 HB3 ARG A 74 -8.788 -7.367 1.712 1.00 0.84 H new ATOM 0 HG2 ARG A 74 -10.425 -5.252 0.373 1.00 0.91 H new ATOM 0 HG3 ARG A 74 -9.100 -5.888 -0.582 1.00 0.91 H new ATOM 0 HD2 ARG A 74 -9.933 -8.226 -0.141 1.00 1.10 H new ATOM 0 HD3 ARG A 74 -11.282 -7.561 0.758 1.00 1.10 H new ATOM 0 HE ARG A 74 -11.015 -6.442 -1.962 1.00 1.59 H new ATOM 0 HH11 ARG A 74 -12.397 -9.038 0.022 1.00 3.01 H new ATOM 0 HH12 ARG A 74 -13.682 -9.402 -1.135 1.00 3.01 H new ATOM 0 HH21 ARG A 74 -12.676 -6.912 -3.458 1.00 3.15 H new ATOM 0 HH22 ARG A 74 -13.840 -8.195 -3.111 1.00 3.15 H new ATOM 1108 N LYS A 75 -7.899 -5.513 4.402 1.00 0.70 N ATOM 1109 CA LYS A 75 -7.176 -5.889 5.605 1.00 0.79 C ATOM 1110 C LYS A 75 -8.169 -6.081 6.753 1.00 0.81 C ATOM 1111 O LYS A 75 -8.240 -7.157 7.344 1.00 0.93 O ATOM 1112 CB LYS A 75 -6.075 -4.871 5.908 1.00 0.85 C ATOM 1113 CG LYS A 75 -4.699 -5.540 5.924 1.00 0.86 C ATOM 1114 CD LYS A 75 -4.313 -5.966 7.341 1.00 2.31 C ATOM 1115 CE LYS A 75 -4.612 -7.450 7.568 1.00 2.35 C ATOM 1116 NZ LYS A 75 -3.380 -8.174 7.953 1.00 2.89 N ATOM 0 H LYS A 75 -7.506 -4.717 3.900 1.00 0.70 H new ATOM 0 HA LYS A 75 -6.667 -6.842 5.461 1.00 0.79 H new ATOM 0 HB2 LYS A 75 -6.090 -4.080 5.158 1.00 0.85 H new ATOM 0 HB3 LYS A 75 -6.266 -4.400 6.872 1.00 0.85 H new ATOM 0 HG2 LYS A 75 -4.706 -6.411 5.268 1.00 0.86 H new ATOM 0 HG3 LYS A 75 -3.951 -4.851 5.531 1.00 0.86 H new ATOM 0 HD2 LYS A 75 -3.252 -5.776 7.506 1.00 2.31 H new ATOM 0 HD3 LYS A 75 -4.861 -5.366 8.067 1.00 2.31 H new ATOM 0 HE2 LYS A 75 -5.365 -7.560 8.349 1.00 2.35 H new ATOM 0 HE3 LYS A 75 -5.028 -7.886 6.660 1.00 2.35 H new ATOM 0 HZ1 LYS A 75 -3.601 -9.179 8.103 1.00 2.89 H new ATOM 0 HZ2 LYS A 75 -2.673 -8.084 7.195 1.00 2.89 H new ATOM 0 HZ3 LYS A 75 -2.999 -7.768 8.832 1.00 2.89 H new ATOM 1130 N MET A 76 -8.912 -5.020 7.033 1.00 0.77 N ATOM 1131 CA MET A 76 -9.898 -5.058 8.100 1.00 0.89 C ATOM 1132 C MET A 76 -10.880 -6.215 7.898 1.00 1.00 C ATOM 1133 O MET A 76 -11.234 -6.906 8.851 1.00 1.20 O ATOM 1134 CB MET A 76 -10.667 -3.736 8.132 1.00 1.00 C ATOM 1135 CG MET A 76 -9.976 -2.722 9.046 1.00 1.73 C ATOM 1136 SD MET A 76 -11.171 -1.970 10.138 1.00 2.20 S ATOM 1137 CE MET A 76 -10.166 -1.759 11.598 1.00 3.92 C ATOM 0 H MET A 76 -8.851 -4.129 6.540 1.00 0.77 H new ATOM 0 HA MET A 76 -9.377 -5.209 9.046 1.00 0.89 H new ATOM 0 HB2 MET A 76 -10.742 -3.330 7.123 1.00 1.00 H new ATOM 0 HB3 MET A 76 -11.685 -3.911 8.481 1.00 1.00 H new ATOM 0 HG2 MET A 76 -9.199 -3.216 9.629 1.00 1.73 H new ATOM 0 HG3 MET A 76 -9.486 -1.955 8.447 1.00 1.73 H new ATOM 0 HE1 MET A 76 -10.761 -1.298 12.386 1.00 3.92 H new ATOM 0 HE2 MET A 76 -9.807 -2.731 11.936 1.00 3.92 H new ATOM 0 HE3 MET A 76 -9.315 -1.119 11.365 1.00 3.92 H new ATOM 1147 N LYS A 77 -11.291 -6.389 6.651 1.00 0.96 N ATOM 1148 CA LYS A 77 -12.225 -7.449 6.312 1.00 1.14 C ATOM 1149 C LYS A 77 -11.606 -8.802 6.671 1.00 1.27 C ATOM 1150 O LYS A 77 -12.177 -9.562 7.452 1.00 1.52 O ATOM 1151 CB LYS A 77 -12.652 -7.339 4.847 1.00 1.10 C ATOM 1152 CG LYS A 77 -14.175 -7.407 4.713 1.00 1.15 C ATOM 1153 CD LYS A 77 -14.590 -7.581 3.251 1.00 1.80 C ATOM 1154 CE LYS A 77 -15.001 -6.242 2.635 1.00 1.83 C ATOM 1155 NZ LYS A 77 -13.935 -5.731 1.745 1.00 3.43 N ATOM 0 H LYS A 77 -10.994 -5.814 5.863 1.00 0.96 H new ATOM 0 HA LYS A 77 -13.140 -7.351 6.896 1.00 1.14 H new ATOM 0 HB2 LYS A 77 -12.288 -6.401 4.428 1.00 1.10 H new ATOM 0 HB3 LYS A 77 -12.196 -8.144 4.270 1.00 1.10 H new ATOM 0 HG2 LYS A 77 -14.559 -8.238 5.305 1.00 1.15 H new ATOM 0 HG3 LYS A 77 -14.620 -6.497 5.115 1.00 1.15 H new ATOM 0 HD2 LYS A 77 -13.764 -8.008 2.683 1.00 1.80 H new ATOM 0 HD3 LYS A 77 -15.419 -8.285 3.186 1.00 1.80 H new ATOM 0 HE2 LYS A 77 -15.926 -6.363 2.071 1.00 1.83 H new ATOM 0 HE3 LYS A 77 -15.201 -5.518 3.425 1.00 1.83 H new ATOM 0 HZ1 LYS A 77 -14.231 -4.822 1.336 1.00 3.43 H new ATOM 0 HZ2 LYS A 77 -13.061 -5.596 2.292 1.00 3.43 H new ATOM 0 HZ3 LYS A 77 -13.763 -6.415 0.981 1.00 3.43 H new ATOM 1169 N ASP A 78 -10.447 -9.061 6.085 1.00 1.20 N ATOM 1170 CA ASP A 78 -9.744 -10.308 6.333 1.00 1.44 C ATOM 1171 C ASP A 78 -9.543 -10.483 7.840 1.00 1.58 C ATOM 1172 O ASP A 78 -10.034 -11.446 8.427 1.00 1.83 O ATOM 1173 CB ASP A 78 -8.366 -10.306 5.670 1.00 1.48 C ATOM 1174 CG ASP A 78 -7.889 -11.669 5.164 1.00 1.87 C ATOM 1175 OD1 ASP A 78 -8.725 -12.373 4.558 1.00 2.23 O ATOM 1176 OD2 ASP A 78 -6.700 -11.976 5.395 1.00 3.02 O ATOM 0 H ASP A 78 -9.976 -8.428 5.438 1.00 1.20 H new ATOM 0 HA ASP A 78 -10.342 -11.120 5.919 1.00 1.44 H new ATOM 0 HB2 ASP A 78 -8.384 -9.610 4.831 1.00 1.48 H new ATOM 0 HB3 ASP A 78 -7.636 -9.925 6.385 1.00 1.48 H new ATOM 1181 N THR A 79 -8.821 -9.538 8.422 1.00 1.46 N ATOM 1182 CA THR A 79 -8.549 -9.576 9.849 1.00 1.61 C ATOM 1183 C THR A 79 -9.856 -9.523 10.643 1.00 1.70 C ATOM 1184 O THR A 79 -9.918 -9.996 11.776 1.00 1.93 O ATOM 1185 CB THR A 79 -7.591 -8.430 10.179 1.00 1.48 C ATOM 1186 OG1 THR A 79 -7.274 -8.627 11.554 1.00 2.01 O ATOM 1187 CG2 THR A 79 -8.279 -7.064 10.147 1.00 1.51 C ATOM 0 H THR A 79 -8.416 -8.741 7.932 1.00 1.46 H new ATOM 0 HA THR A 79 -8.069 -10.512 10.135 1.00 1.61 H new ATOM 0 HB THR A 79 -6.762 -8.435 9.471 1.00 1.48 H new ATOM 0 HG1 THR A 79 -6.655 -7.927 11.851 1.00 2.01 H new ATOM 0 HG21 THR A 79 -7.555 -6.286 10.388 1.00 1.51 H new ATOM 0 HG22 THR A 79 -8.686 -6.885 9.152 1.00 1.51 H new ATOM 0 HG23 THR A 79 -9.087 -7.046 10.878 1.00 1.51 H new