USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 55 THR OG1 : rot 141:sc= 0.935 USER MOD Set 1.2: A 57 SER OG : rot -72:sc= 0.994 USER MOD Set 2.1: A 22 THR OG1 : rot 180:sc= -0.0357 USER MOD Set 2.2: A 25 ASN : amide:sc= -0.98 X(o=-1,f=-0.68) USER MOD Set 3.1: A 7 THR OG1 : rot 180:sc= 0.0206 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 4.1: A 6 LYS NZ :NH3+ -176:sc= 1.16 (180deg=0) USER MOD Set 4.2: A 12 THR OG1 : rot 140:sc= 0.99 USER MOD Single : A 1 MET CE :methyl -144:sc= -0.289 (180deg=-0.417) USER MOD Single : A 1 MET N :NH3+ 150:sc= 1.13 (180deg=0.955) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 11 LYS NZ :NH3+ 160:sc= 0.934 (180deg=0.192!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0886 USER MOD Single : A 27 LYS NZ :NH3+ 152:sc= 1.4 (180deg=1.14) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -1.53 X(o=-1.5,f=-1.7) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 41 GLN : amide:sc= 1.65 K(o=1.7,f=-2.3) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.36 K(o=-0.36,f=-3.6!) USER MOD Single : A 59 TYR OH : rot 120:sc= 0.64 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 166:sc= -0.0506 (180deg=-0.336) USER MOD Single : A 65 SER OG : rot 82:sc= 1.26 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=-0.014) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.904 -6.671 -4.418 1.00 9.67 N ATOM 2 CA MET A 1 11.492 -6.734 -2.971 1.00 10.38 C ATOM 3 C MET A 1 10.054 -7.082 -2.735 1.00 9.62 C ATOM 4 O MET A 1 9.121 -6.516 -3.335 1.00 9.62 O ATOM 5 CB MET A 1 11.935 -5.420 -2.257 1.00 13.77 C ATOM 6 CG MET A 1 11.385 -4.160 -2.861 1.00 16.29 C ATOM 7 SD MET A 1 11.591 -2.727 -1.714 1.00 17.17 S ATOM 8 CE MET A 1 10.025 -2.864 -0.786 1.00 16.11 C ATOM 0 H1 MET A 1 12.673 -5.980 -4.530 1.00 9.67 H new ATOM 0 H2 MET A 1 12.233 -7.608 -4.726 1.00 9.67 H new ATOM 0 H3 MET A 1 11.091 -6.382 -4.998 1.00 9.67 H new ATOM 0 HA MET A 1 12.014 -7.580 -2.523 1.00 10.38 H new ATOM 0 HB2 MET A 1 11.628 -5.470 -1.212 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.024 -5.366 -2.268 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.894 -3.952 -3.802 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.329 -4.295 -3.093 1.00 16.29 H new ATOM 0 HE1 MET A 1 9.654 -1.867 -0.550 1.00 16.11 H new ATOM 0 HE2 MET A 1 9.288 -3.391 -1.392 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.197 -3.416 0.138 1.00 16.11 H new ATOM 20 N GLN A 2 9.794 -7.986 -1.780 1.00 9.27 N ATOM 21 CA GLN A 2 8.476 -8.262 -1.258 1.00 9.07 C ATOM 22 C GLN A 2 8.079 -7.285 -0.168 1.00 8.72 C ATOM 23 O GLN A 2 8.913 -6.718 0.476 1.00 8.22 O ATOM 24 CB GLN A 2 8.542 -9.610 -0.534 1.00 14.46 C ATOM 25 CG GLN A 2 9.086 -10.737 -1.457 1.00 17.01 C ATOM 26 CD GLN A 2 8.131 -11.175 -2.562 1.00 20.10 C ATOM 27 OE1 GLN A 2 6.992 -10.811 -2.770 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.699 -12.059 -3.472 1.00 19.49 N ATOM 0 H GLN A 2 10.523 -8.553 -1.347 1.00 9.27 H new ATOM 0 HA GLN A 2 7.777 -8.217 -2.094 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.181 -9.520 0.344 1.00 14.46 H new ATOM 0 HB3 GLN A 2 7.548 -9.880 -0.178 1.00 14.46 H new ATOM 0 HG2 GLN A 2 10.016 -10.397 -1.913 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.331 -11.604 -0.843 1.00 17.01 H new ATOM 0 HE21 GLN A 2 9.654 -12.389 -3.334 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.161 -12.377 -4.278 1.00 19.49 H new ATOM 37 N ILE A 3 6.761 -7.131 -0.025 1.00 5.87 N ATOM 38 CA ILE A 3 6.174 -6.404 1.074 1.00 5.07 C ATOM 39 C ILE A 3 5.025 -7.239 1.535 1.00 4.01 C ATOM 40 O ILE A 3 4.492 -8.038 0.770 1.00 4.61 O ATOM 41 CB ILE A 3 5.834 -4.981 0.692 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.226 -4.929 -0.694 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.130 -4.025 0.748 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.509 -3.594 -0.995 1.00 10.83 C ATOM 0 H ILE A 3 6.078 -7.514 -0.678 1.00 5.87 H new ATOM 0 HA ILE A 3 6.865 -6.260 1.905 1.00 5.07 H new ATOM 0 HB ILE A 3 5.107 -4.618 1.419 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.011 -5.087 -1.434 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.515 -5.748 -0.803 1.00 4.72 H new ATOM 0 HG21 ILE A 3 6.846 -3.011 0.467 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.536 -4.021 1.760 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.886 -4.395 0.055 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.096 -3.622 -2.003 1.00 10.83 H new ATOM 0 HD12 ILE A 3 3.703 -3.444 -0.277 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.222 -2.773 -0.918 1.00 10.83 H new ATOM 56 N PHE A 4 4.560 -7.041 2.837 1.00 4.55 N ATOM 57 CA PHE A 4 3.278 -7.537 3.307 1.00 4.68 C ATOM 58 C PHE A 4 2.286 -6.450 3.441 1.00 5.30 C ATOM 59 O PHE A 4 2.636 -5.340 3.868 1.00 5.58 O ATOM 60 CB PHE A 4 3.481 -8.234 4.699 1.00 4.83 C ATOM 61 CG PHE A 4 4.577 -9.309 4.675 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.610 -10.286 3.624 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.458 -9.475 5.738 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.694 -11.193 3.540 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.458 -10.387 5.684 1.00 10.61 C ATOM 66 CZ PHE A 4 6.710 -11.194 4.594 1.00 8.90 C ATOM 0 H PHE A 4 5.089 -6.535 3.547 1.00 4.55 H new ATOM 0 HA PHE A 4 2.896 -8.247 2.574 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.735 -7.480 5.444 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.541 -8.688 5.013 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.810 -10.329 2.899 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.343 -8.866 6.622 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.770 -11.877 2.707 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.098 -10.489 6.548 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.606 -11.793 4.522 1.00 8.90 H new ATOM 76 N VAL A 5 1.058 -6.739 3.003 1.00 4.44 N ATOM 77 CA VAL A 5 0.023 -5.739 3.166 1.00 3.87 C ATOM 78 C VAL A 5 -1.045 -6.465 3.960 1.00 4.93 C ATOM 79 O VAL A 5 -1.715 -7.445 3.572 1.00 6.84 O ATOM 80 CB VAL A 5 -0.565 -5.245 1.875 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.625 -4.221 2.156 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.677 -4.606 1.107 1.00 9.13 C ATOM 0 H VAL A 5 0.774 -7.611 2.557 1.00 4.44 H new ATOM 0 HA VAL A 5 0.428 -4.846 3.642 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.047 -6.028 1.289 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.047 -3.867 1.216 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.413 -4.669 2.761 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.186 -3.382 2.695 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.347 -4.214 0.145 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.096 -3.796 1.704 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.438 -5.370 0.946 1.00 9.13 H new ATOM 92 N LYS A 6 -1.230 -5.881 5.196 1.00 6.04 N ATOM 93 CA LYS A 6 -2.118 -6.509 6.156 1.00 6.12 C ATOM 94 C LYS A 6 -3.388 -5.695 6.329 1.00 6.57 C ATOM 95 O LYS A 6 -3.450 -4.464 6.356 1.00 5.76 O ATOM 96 CB LYS A 6 -1.571 -6.624 7.523 1.00 7.45 C ATOM 97 CG LYS A 6 -0.533 -7.659 7.636 1.00 11.12 C ATOM 98 CD LYS A 6 -0.048 -7.852 9.063 1.00 14.54 C ATOM 99 CE LYS A 6 0.974 -9.034 9.279 1.00 18.84 C ATOM 100 NZ LYS A 6 0.308 -10.357 9.243 1.00 20.55 N ATOM 0 H LYS A 6 -0.785 -5.018 5.509 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.281 -7.501 5.735 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.154 -5.663 7.825 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.381 -6.851 8.216 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.926 -8.604 7.259 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.312 -7.390 7.003 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.419 -6.926 9.398 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.914 -8.022 9.703 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.743 -8.994 8.507 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.477 -8.907 10.237 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.002 -11.101 9.456 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.454 -10.381 9.950 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.093 -10.518 8.297 1.00 20.55 H new ATOM 114 N THR A 7 -4.488 -6.409 6.478 1.00 7.41 N ATOM 115 CA THR A 7 -5.830 -5.906 6.482 1.00 7.48 C ATOM 116 C THR A 7 -6.362 -5.841 7.832 1.00 8.75 C ATOM 117 O THR A 7 -5.848 -6.563 8.708 1.00 8.58 O ATOM 118 CB THR A 7 -6.795 -6.665 5.532 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.327 -7.897 6.135 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.132 -6.962 4.191 1.00 9.17 C ATOM 0 H THR A 7 -4.455 -7.420 6.607 1.00 7.41 H new ATOM 0 HA THR A 7 -5.764 -4.894 6.082 1.00 7.48 H new ATOM 0 HB THR A 7 -7.643 -6.002 5.358 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.930 -8.338 5.500 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.833 -7.494 3.548 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.841 -6.026 3.714 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.247 -7.578 4.351 1.00 9.17 H new ATOM 128 N LEU A 8 -7.461 -5.135 8.055 1.00 9.84 N ATOM 129 CA LEU A 8 -8.241 -5.098 9.336 1.00 14.15 C ATOM 130 C LEU A 8 -8.743 -6.458 9.814 1.00 17.37 C ATOM 131 O LEU A 8 -8.753 -6.752 11.033 1.00 17.01 O ATOM 132 CB LEU A 8 -9.370 -4.048 9.213 1.00 16.63 C ATOM 133 CG LEU A 8 -9.836 -3.376 10.507 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.910 -2.151 10.747 1.00 19.31 C ATOM 135 CD2 LEU A 8 -11.312 -3.033 10.280 1.00 18.59 C ATOM 0 H LEU A 8 -7.871 -4.540 7.335 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.554 -4.796 10.127 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.035 -3.269 8.528 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.232 -4.530 8.752 1.00 16.63 H new ATOM 0 HG LEU A 8 -9.768 -3.990 11.405 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.210 -1.642 11.663 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -7.878 -2.488 10.840 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -8.992 -1.462 9.906 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -11.714 -2.547 11.169 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -11.402 -2.360 9.427 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -11.872 -3.947 10.082 1.00 18.59 H new ATOM 147 N THR A 9 -9.137 -7.357 8.913 1.00 18.33 N ATOM 148 CA THR A 9 -9.908 -8.532 9.287 1.00 19.24 C ATOM 149 C THR A 9 -8.970 -9.762 9.191 1.00 19.48 C ATOM 150 O THR A 9 -9.344 -10.919 9.049 1.00 23.14 O ATOM 151 CB THR A 9 -11.195 -8.767 8.479 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.954 -8.635 7.121 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.141 -7.624 8.927 1.00 19.70 C ATOM 0 H THR A 9 -8.932 -7.289 7.916 1.00 18.33 H new ATOM 0 HA THR A 9 -10.267 -8.365 10.303 1.00 19.24 H new ATOM 0 HB THR A 9 -11.600 -9.765 8.647 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.785 -8.790 6.625 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.091 -7.710 8.400 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.314 -7.695 10.001 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.684 -6.662 8.696 1.00 19.70 H new ATOM 161 N GLY A 10 -7.687 -9.608 9.453 1.00 19.43 N ATOM 162 CA GLY A 10 -6.711 -10.746 9.527 1.00 18.74 C ATOM 163 C GLY A 10 -6.358 -11.515 8.269 1.00 17.62 C ATOM 164 O GLY A 10 -6.039 -12.652 8.335 1.00 19.74 O ATOM 0 H GLY A 10 -7.262 -8.697 9.626 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.782 -10.352 9.940 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.101 -11.464 10.249 1.00 18.74 H new ATOM 168 N LYS A 11 -6.354 -10.888 7.124 1.00 13.56 N ATOM 169 CA LYS A 11 -5.675 -11.365 5.904 1.00 11.91 C ATOM 170 C LYS A 11 -4.316 -10.713 5.740 1.00 10.18 C ATOM 171 O LYS A 11 -4.224 -9.474 5.940 1.00 9.10 O ATOM 172 CB LYS A 11 -6.563 -11.105 4.672 1.00 13.43 C ATOM 173 CG LYS A 11 -6.030 -11.760 3.434 1.00 16.69 C ATOM 174 CD LYS A 11 -7.032 -11.588 2.212 1.00 17.92 C ATOM 175 CE LYS A 11 -6.682 -12.396 0.956 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.622 -12.233 -0.100 1.00 21.93 N ATOM 0 H LYS A 11 -6.834 -9.998 6.988 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.512 -12.439 5.998 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.570 -11.473 4.869 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.643 -10.031 4.506 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.063 -11.326 3.178 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.863 -12.820 3.624 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.031 -11.874 2.540 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.074 -10.532 1.944 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.695 -12.097 0.604 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.620 -13.452 1.218 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.182 -12.508 -1.002 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.452 -12.834 0.078 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.920 -11.238 -0.149 1.00 21.93 H new ATOM 190 N THR A 12 -3.318 -11.442 5.336 1.00 9.63 N ATOM 191 CA THR A 12 -2.075 -10.936 4.865 1.00 9.85 C ATOM 192 C THR A 12 -2.038 -11.270 3.384 1.00 11.66 C ATOM 193 O THR A 12 -2.327 -12.369 2.976 1.00 12.33 O ATOM 194 CB THR A 12 -0.862 -11.472 5.539 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.998 -11.276 6.940 1.00 10.91 O ATOM 196 CG2 THR A 12 0.406 -10.697 5.099 1.00 9.63 C ATOM 0 H THR A 12 -3.358 -12.461 5.328 1.00 9.63 H new ATOM 0 HA THR A 12 -2.036 -9.869 5.083 1.00 9.85 H new ATOM 0 HB THR A 12 -0.764 -12.525 5.276 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.661 -12.064 7.415 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.278 -11.109 5.606 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.535 -10.792 4.021 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.298 -9.644 5.360 1.00 9.63 H new ATOM 204 N ILE A 13 -1.669 -10.245 2.573 1.00 10.42 N ATOM 205 CA ILE A 13 -1.400 -10.481 1.177 1.00 11.84 C ATOM 206 C ILE A 13 0.035 -10.045 0.955 1.00 10.55 C ATOM 207 O ILE A 13 0.603 -9.257 1.701 1.00 11.92 O ATOM 208 CB ILE A 13 -2.335 -9.780 0.187 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.179 -8.210 0.256 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.709 -10.353 0.512 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.167 -7.388 -0.640 1.00 16.46 C ATOM 0 H ILE A 13 -1.560 -9.277 2.876 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.574 -11.538 0.973 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.111 -9.967 -0.863 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.310 -7.896 1.291 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.159 -7.952 -0.029 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.454 -9.910 -0.149 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.695 -11.434 0.370 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.962 -10.126 1.548 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -2.971 -6.323 -0.515 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.025 -7.663 -1.685 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.193 -7.606 -0.344 1.00 16.46 H new ATOM 223 N THR A 14 0.743 -10.599 -0.047 1.00 9.39 N ATOM 224 CA THR A 14 2.132 -10.334 -0.260 1.00 9.63 C ATOM 225 C THR A 14 2.273 -9.819 -1.760 1.00 11.20 C ATOM 226 O THR A 14 1.637 -10.297 -2.724 1.00 11.63 O ATOM 227 CB THR A 14 3.020 -11.501 -0.020 1.00 10.38 C ATOM 228 OG1 THR A 14 2.874 -11.982 1.307 1.00 16.30 O ATOM 229 CG2 THR A 14 4.508 -11.219 -0.312 1.00 11.66 C ATOM 0 H THR A 14 0.340 -11.246 -0.725 1.00 9.39 H new ATOM 0 HA THR A 14 2.460 -9.590 0.466 1.00 9.63 H new ATOM 0 HB THR A 14 2.699 -12.264 -0.729 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.466 -12.751 1.443 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.094 -12.116 -0.114 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.626 -10.932 -1.357 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.857 -10.409 0.328 1.00 11.66 H new ATOM 237 N LEU A 15 3.057 -8.725 -1.892 1.00 8.29 N ATOM 238 CA LEU A 15 3.163 -8.014 -3.152 1.00 9.03 C ATOM 239 C LEU A 15 4.525 -7.945 -3.519 1.00 8.59 C ATOM 240 O LEU A 15 5.394 -7.643 -2.662 1.00 7.79 O ATOM 241 CB LEU A 15 2.555 -6.526 -3.142 1.00 11.08 C ATOM 242 CG LEU A 15 1.244 -6.283 -2.368 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.042 -4.739 -2.323 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.018 -6.974 -2.985 1.00 15.27 C ATOM 0 H LEU A 15 3.616 -8.330 -1.136 1.00 8.29 H new ATOM 0 HA LEU A 15 2.565 -8.578 -3.868 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.313 -5.859 -2.732 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.392 -6.225 -4.177 1.00 11.08 H new ATOM 0 HG LEU A 15 1.332 -6.720 -1.373 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.123 -4.508 -1.784 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.888 -4.276 -1.814 1.00 15.88 H new ATOM 0 HD13 LEU A 15 0.973 -4.351 -3.339 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.864 -6.755 -2.383 1.00 15.27 H new ATOM 0 HD22 LEU A 15 -0.135 -6.606 -4.000 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.182 -8.051 -3.010 1.00 15.27 H new ATOM 256 N GLU A 16 4.844 -8.059 -4.859 1.00 11.04 N ATOM 257 CA GLU A 16 6.218 -8.115 -5.302 1.00 11.50 C ATOM 258 C GLU A 16 6.522 -6.846 -6.140 1.00 10.13 C ATOM 259 O GLU A 16 5.834 -6.546 -7.128 1.00 9.83 O ATOM 260 CB GLU A 16 6.463 -9.364 -6.139 1.00 17.22 C ATOM 261 CG GLU A 16 7.938 -9.544 -6.723 1.00 23.33 C ATOM 262 CD GLU A 16 8.090 -10.941 -7.401 1.00 26.99 C ATOM 263 OE1 GLU A 16 7.304 -11.890 -7.172 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.053 -10.989 -8.182 1.00 28.90 O ATOM 0 H GLU A 16 4.154 -8.110 -5.609 1.00 11.04 H new ATOM 0 HA GLU A 16 6.876 -8.156 -4.434 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.227 -10.236 -5.529 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.762 -9.360 -6.974 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.147 -8.757 -7.447 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.668 -9.441 -5.920 1.00 23.33 H new ATOM 271 N VAL A 17 7.379 -5.981 -5.610 1.00 8.99 N ATOM 272 CA VAL A 17 7.725 -4.673 -6.080 1.00 8.85 C ATOM 273 C VAL A 17 9.220 -4.422 -6.163 1.00 8.04 C ATOM 274 O VAL A 17 10.066 -5.251 -5.702 1.00 8.99 O ATOM 275 CB VAL A 17 7.180 -3.512 -5.176 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.694 -3.562 -4.867 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.881 -3.383 -3.808 1.00 10.54 C ATOM 0 H VAL A 17 7.890 -6.215 -4.759 1.00 8.99 H new ATOM 0 HA VAL A 17 7.265 -4.664 -7.068 1.00 8.85 H new ATOM 0 HB VAL A 17 7.399 -2.656 -5.814 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.425 -2.714 -4.237 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.127 -3.517 -5.797 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.462 -4.490 -4.345 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.441 -2.556 -3.250 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.754 -4.308 -3.246 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.944 -3.193 -3.960 1.00 10.54 H new ATOM 287 N GLU A 18 9.592 -3.290 -6.717 1.00 7.29 N ATOM 288 CA GLU A 18 10.978 -2.851 -6.622 1.00 7.08 C ATOM 289 C GLU A 18 10.940 -1.458 -5.986 1.00 6.45 C ATOM 290 O GLU A 18 9.925 -0.857 -6.117 1.00 5.28 O ATOM 291 CB GLU A 18 11.630 -2.776 -7.999 1.00 10.28 C ATOM 292 CG GLU A 18 12.057 -4.115 -8.507 1.00 12.65 C ATOM 293 CD GLU A 18 13.131 -4.851 -7.710 1.00 14.15 C ATOM 294 OE1 GLU A 18 14.275 -4.421 -7.590 1.00 18.17 O ATOM 295 OE2 GLU A 18 12.775 -5.841 -7.000 1.00 14.33 O ATOM 0 H GLU A 18 8.973 -2.663 -7.230 1.00 7.29 H new ATOM 0 HA GLU A 18 11.565 -3.554 -6.031 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.929 -2.330 -8.705 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.497 -2.117 -7.951 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.176 -4.754 -8.558 1.00 12.65 H new ATOM 0 HG3 GLU A 18 12.419 -3.990 -9.527 1.00 12.65 H new ATOM 302 N PRO A 19 11.874 -0.895 -5.264 1.00 7.24 N ATOM 303 CA PRO A 19 11.789 0.402 -4.556 1.00 7.07 C ATOM 304 C PRO A 19 11.514 1.574 -5.399 1.00 6.65 C ATOM 305 O PRO A 19 11.308 2.677 -4.899 1.00 6.37 O ATOM 306 CB PRO A 19 13.138 0.650 -3.853 1.00 7.61 C ATOM 307 CG PRO A 19 14.069 -0.292 -4.685 1.00 8.16 C ATOM 308 CD PRO A 19 13.159 -1.478 -4.984 1.00 7.49 C ATOM 0 HA PRO A 19 10.941 0.309 -3.878 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.448 1.693 -3.907 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.111 0.380 -2.797 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.421 0.189 -5.598 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.952 -0.591 -4.121 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.526 -2.053 -5.834 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.107 -2.160 -4.136 1.00 7.49 H new ATOM 316 N SER A 20 11.793 1.363 -6.681 1.00 6.80 N ATOM 317 CA SER A 20 11.741 2.349 -7.685 1.00 6.28 C ATOM 318 C SER A 20 10.367 2.386 -8.337 1.00 8.45 C ATOM 319 O SER A 20 10.162 3.136 -9.289 1.00 7.26 O ATOM 320 CB SER A 20 12.803 1.947 -8.823 1.00 8.57 C ATOM 321 OG SER A 20 12.693 0.536 -9.062 1.00 11.13 O ATOM 0 H SER A 20 12.071 0.448 -7.036 1.00 6.80 H new ATOM 0 HA SER A 20 11.957 3.321 -7.241 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.607 2.504 -9.739 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.814 2.201 -8.506 1.00 8.57 H new ATOM 0 HG SER A 20 13.333 0.271 -9.756 1.00 11.13 H new ATOM 327 N ASP A 21 9.385 1.554 -7.865 1.00 7.50 N ATOM 328 CA ASP A 21 7.976 1.609 -8.244 1.00 7.70 C ATOM 329 C ASP A 21 7.323 2.632 -7.366 1.00 7.08 C ATOM 330 O ASP A 21 7.721 2.968 -6.238 1.00 8.11 O ATOM 331 CB ASP A 21 7.283 0.265 -8.081 1.00 11.00 C ATOM 332 CG ASP A 21 7.890 -0.852 -8.974 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.414 -0.590 -10.059 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.719 -2.026 -8.600 1.00 14.36 O ATOM 0 H ASP A 21 9.582 0.813 -7.192 1.00 7.50 H new ATOM 0 HA ASP A 21 7.895 1.873 -9.298 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.342 -0.042 -7.037 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.226 0.378 -8.321 1.00 11.00 H new ATOM 339 N THR A 22 6.242 3.286 -7.826 1.00 5.37 N ATOM 340 CA THR A 22 5.383 4.245 -7.179 1.00 6.01 C ATOM 341 C THR A 22 4.389 3.627 -6.185 1.00 8.01 C ATOM 342 O THR A 22 3.976 2.470 -6.322 1.00 8.11 O ATOM 343 CB THR A 22 4.585 5.154 -8.115 1.00 8.92 C ATOM 344 OG1 THR A 22 3.795 4.444 -9.019 1.00 10.22 O ATOM 345 CG2 THR A 22 5.470 6.166 -8.855 1.00 9.65 C ATOM 0 H THR A 22 5.927 3.120 -8.782 1.00 5.37 H new ATOM 0 HA THR A 22 6.117 4.852 -6.649 1.00 6.01 H new ATOM 0 HB THR A 22 3.915 5.713 -7.462 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.307 5.073 -9.591 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.851 6.784 -9.505 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.982 6.800 -8.131 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.207 5.634 -9.456 1.00 9.65 H new ATOM 353 N ILE A 23 3.882 4.390 -5.247 1.00 8.32 N ATOM 354 CA ILE A 23 2.805 3.935 -4.363 1.00 9.92 C ATOM 355 C ILE A 23 1.540 3.614 -5.128 1.00 10.01 C ATOM 356 O ILE A 23 0.871 2.600 -4.898 1.00 8.71 O ATOM 357 CB ILE A 23 2.591 4.781 -3.078 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.917 4.964 -2.346 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.539 4.035 -2.206 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.651 3.702 -1.898 1.00 12.30 C ATOM 0 H ILE A 23 4.195 5.344 -5.065 1.00 8.32 H new ATOM 0 HA ILE A 23 3.157 2.990 -3.949 1.00 9.92 H new ATOM 0 HB ILE A 23 2.225 5.780 -3.313 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.585 5.530 -2.995 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.733 5.578 -1.464 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.360 4.599 -1.290 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.606 3.940 -2.762 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.913 3.043 -1.954 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.576 3.979 -1.392 1.00 12.30 H new ATOM 0 HD12 ILE A 23 4.018 3.137 -1.214 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.883 3.088 -2.768 1.00 12.30 H new ATOM 372 N GLU A 24 1.220 4.435 -6.130 1.00 9.54 N ATOM 373 CA GLU A 24 0.221 4.124 -7.158 1.00 11.81 C ATOM 374 C GLU A 24 0.301 2.802 -7.858 1.00 11.14 C ATOM 375 O GLU A 24 -0.703 2.099 -8.047 1.00 10.62 O ATOM 376 CB GLU A 24 0.312 5.274 -8.158 1.00 19.24 C ATOM 377 CG GLU A 24 -0.684 5.150 -9.341 1.00 27.76 C ATOM 378 CD GLU A 24 -0.923 6.484 -9.966 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.076 7.112 -10.356 1.00 36.51 O ATOM 380 OE2 GLU A 24 -2.103 7.000 -10.072 1.00 34.80 O ATOM 0 H GLU A 24 1.654 5.350 -6.253 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.738 4.024 -6.649 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.128 6.213 -7.636 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.327 5.322 -8.552 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.289 4.459 -10.085 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.627 4.733 -8.988 1.00 27.76 H new ATOM 387 N ASN A 25 1.516 2.362 -8.211 1.00 9.43 N ATOM 388 CA ASN A 25 1.827 1.042 -8.785 1.00 10.96 C ATOM 389 C ASN A 25 1.564 -0.018 -7.713 1.00 9.68 C ATOM 390 O ASN A 25 0.990 -1.052 -8.048 1.00 9.33 O ATOM 391 CB ASN A 25 3.309 0.835 -9.223 1.00 16.78 C ATOM 392 CG ASN A 25 3.723 1.740 -10.353 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.875 2.038 -10.531 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.757 2.250 -11.187 1.00 24.70 N ATOM 0 H ASN A 25 2.348 2.941 -8.100 1.00 9.43 H new ATOM 0 HA ASN A 25 1.203 0.964 -9.675 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.962 1.009 -8.368 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.451 -0.202 -9.526 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.019 2.875 -11.949 1.00 24.70 H new ATOM 0 HD22 ASN A 25 1.778 2.003 -11.044 1.00 24.70 H new ATOM 401 N VAL A 26 1.828 0.173 -6.392 1.00 6.52 N ATOM 402 CA VAL A 26 1.565 -0.762 -5.333 1.00 5.53 C ATOM 403 C VAL A 26 0.031 -0.891 -5.213 1.00 4.42 C ATOM 404 O VAL A 26 -0.489 -2.003 -5.059 1.00 3.40 O ATOM 405 CB VAL A 26 2.168 -0.336 -4.097 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.822 -1.337 -2.960 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.715 -0.193 -4.162 1.00 8.12 C ATOM 0 H VAL A 26 2.251 1.036 -6.050 1.00 6.52 H new ATOM 0 HA VAL A 26 2.006 -1.733 -5.557 1.00 5.53 H new ATOM 0 HB VAL A 26 1.756 0.654 -3.900 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.283 -1.005 -2.030 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.740 -1.383 -2.832 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.199 -2.326 -3.219 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.092 0.131 -3.192 1.00 8.12 H new ATOM 0 HG22 VAL A 26 4.159 -1.154 -4.421 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.981 0.545 -4.919 1.00 8.12 H new ATOM 417 N LYS A 27 -0.719 0.189 -5.386 1.00 2.64 N ATOM 418 CA LYS A 27 -2.150 0.075 -5.209 1.00 4.14 C ATOM 419 C LYS A 27 -2.895 -0.538 -6.413 1.00 5.58 C ATOM 420 O LYS A 27 -4.006 -1.063 -6.306 1.00 4.11 O ATOM 421 CB LYS A 27 -2.809 1.415 -4.818 1.00 3.97 C ATOM 422 CG LYS A 27 -2.227 2.057 -3.554 1.00 7.45 C ATOM 423 CD LYS A 27 -2.911 3.363 -3.122 1.00 9.02 C ATOM 424 CE LYS A 27 -2.952 4.553 -4.054 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.849 5.547 -3.544 1.00 15.47 N ATOM 0 H LYS A 27 -0.374 1.115 -5.638 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.251 -0.626 -4.381 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.705 2.114 -5.648 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.877 1.252 -4.671 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.294 1.340 -2.736 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.168 2.255 -3.719 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.942 3.117 -2.868 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -2.426 3.691 -2.203 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -1.953 4.975 -4.162 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.273 4.237 -5.046 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.546 6.487 -3.869 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.812 5.355 -3.888 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -3.841 5.521 -2.504 1.00 15.47 H new ATOM 439 N ALA A 28 -2.342 -0.410 -7.637 1.00 6.61 N ATOM 440 CA ALA A 28 -2.768 -1.245 -8.735 1.00 7.74 C ATOM 441 C ALA A 28 -2.632 -2.769 -8.567 1.00 9.17 C ATOM 442 O ALA A 28 -3.444 -3.573 -9.003 1.00 11.45 O ATOM 443 CB ALA A 28 -2.039 -0.908 -10.030 1.00 7.68 C ATOM 0 H ALA A 28 -1.609 0.261 -7.870 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.832 -1.010 -8.760 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.393 -1.562 -10.827 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.235 0.130 -10.298 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.967 -1.051 -9.892 1.00 7.68 H new ATOM 449 N LYS A 29 -1.514 -3.182 -7.935 1.00 8.96 N ATOM 450 CA LYS A 29 -1.301 -4.587 -7.485 1.00 7.90 C ATOM 451 C LYS A 29 -2.291 -5.115 -6.419 1.00 6.92 C ATOM 452 O LYS A 29 -2.745 -6.227 -6.471 1.00 6.87 O ATOM 453 CB LYS A 29 0.102 -4.713 -7.053 1.00 10.28 C ATOM 454 CG LYS A 29 1.159 -4.482 -8.141 1.00 14.94 C ATOM 455 CD LYS A 29 2.637 -4.832 -7.707 1.00 19.69 C ATOM 456 CE LYS A 29 3.715 -4.359 -8.727 1.00 22.63 C ATOM 457 NZ LYS A 29 3.582 -5.096 -9.992 1.00 24.98 N ATOM 0 H LYS A 29 -0.734 -2.561 -7.720 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.513 -5.233 -8.337 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.279 -4.003 -6.245 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.247 -5.711 -6.638 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.899 -5.081 -9.014 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.122 -3.437 -8.449 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.840 -4.375 -6.738 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.722 -5.911 -7.575 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.608 -3.290 -8.909 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.711 -4.514 -8.311 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.307 -4.770 -10.662 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 3.706 -6.113 -9.816 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 2.638 -4.927 -10.395 1.00 24.98 H new ATOM 471 N ILE A 30 -2.560 -4.266 -5.398 1.00 4.57 N ATOM 472 CA ILE A 30 -3.662 -4.487 -4.456 1.00 5.58 C ATOM 473 C ILE A 30 -5.031 -4.452 -5.138 1.00 7.26 C ATOM 474 O ILE A 30 -5.887 -5.282 -4.859 1.00 9.46 O ATOM 475 CB ILE A 30 -3.607 -3.497 -3.272 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.291 -3.624 -2.525 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.784 -3.846 -2.244 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.139 -2.761 -1.265 1.00 2.00 C ATOM 0 H ILE A 30 -2.021 -3.420 -5.213 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.529 -5.493 -4.059 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.710 -2.486 -3.666 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.157 -4.668 -2.243 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.482 -3.373 -3.211 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.752 -3.151 -1.405 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.746 -3.760 -2.750 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.656 -4.864 -1.877 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.160 -2.937 -0.819 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.232 -1.708 -1.532 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.917 -3.024 -0.548 1.00 2.00 H new ATOM 490 N GLN A 31 -5.216 -3.573 -6.169 1.00 7.06 N ATOM 491 CA GLN A 31 -6.420 -3.572 -7.047 1.00 8.67 C ATOM 492 C GLN A 31 -6.612 -4.881 -7.859 1.00 10.90 C ATOM 493 O GLN A 31 -7.667 -5.518 -7.847 1.00 9.63 O ATOM 494 CB GLN A 31 -6.353 -2.314 -7.974 1.00 9.12 C ATOM 495 CG GLN A 31 -7.513 -2.165 -8.904 1.00 10.76 C ATOM 496 CD GLN A 31 -7.445 -0.944 -9.850 1.00 13.78 C ATOM 497 OE1 GLN A 31 -8.406 -0.252 -9.966 1.00 14.48 O ATOM 498 NE2 GLN A 31 -6.269 -0.655 -10.439 1.00 14.76 N ATOM 0 H GLN A 31 -4.537 -2.851 -6.410 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.302 -3.524 -6.408 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.287 -1.422 -7.350 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.436 -2.360 -8.562 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.592 -3.069 -9.508 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.426 -2.096 -8.313 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -5.470 -1.276 -10.313 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -6.178 0.185 -11.011 1.00 14.76 H new ATOM 507 N ASP A 32 -5.566 -5.325 -8.565 1.00 10.93 N ATOM 508 CA ASP A 32 -5.451 -6.571 -9.283 1.00 14.01 C ATOM 509 C ASP A 32 -5.786 -7.755 -8.340 1.00 14.04 C ATOM 510 O ASP A 32 -6.506 -8.675 -8.753 1.00 13.39 O ATOM 511 CB ASP A 32 -4.017 -6.737 -10.023 1.00 18.01 C ATOM 512 CG ASP A 32 -4.077 -7.897 -11.037 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.695 -7.694 -12.128 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.458 -8.965 -10.834 1.00 25.17 O ATOM 0 H ASP A 32 -4.716 -4.767 -8.647 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.182 -6.568 -10.091 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.753 -5.811 -10.533 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.238 -6.928 -9.285 1.00 18.01 H new ATOM 519 N LYS A 33 -5.262 -7.814 -7.092 1.00 14.22 N ATOM 520 CA LYS A 33 -5.388 -8.878 -6.114 1.00 14.00 C ATOM 521 C LYS A 33 -6.748 -8.903 -5.452 1.00 12.37 C ATOM 522 O LYS A 33 -7.670 -9.715 -5.713 1.00 12.17 O ATOM 523 CB LYS A 33 -4.209 -8.984 -5.142 1.00 18.62 C ATOM 524 CG LYS A 33 -3.095 -9.666 -5.808 1.00 24.00 C ATOM 525 CD LYS A 33 -1.847 -9.500 -4.951 1.00 27.61 C ATOM 526 CE LYS A 33 -0.587 -10.237 -5.388 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.727 -11.629 -4.946 1.00 30.06 N ATOM 0 H LYS A 33 -4.696 -7.046 -6.731 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.327 -9.805 -6.684 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -3.900 -7.991 -4.816 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.506 -9.534 -4.249 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -3.324 -10.723 -5.943 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.932 -9.246 -6.800 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.613 -8.437 -4.900 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.090 -9.822 -3.938 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.467 -10.187 -6.470 1.00 27.64 H new ATOM 0 HE3 LYS A 33 0.299 -9.780 -4.947 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.117 -12.169 -5.226 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.828 -11.656 -3.911 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.570 -12.050 -5.387 1.00 30.06 H new ATOM 541 N GLU A 34 -7.039 -7.777 -4.644 1.00 10.11 N ATOM 542 CA GLU A 34 -8.199 -7.735 -3.801 1.00 10.07 C ATOM 543 C GLU A 34 -9.313 -6.905 -4.376 1.00 9.32 C ATOM 544 O GLU A 34 -10.367 -6.800 -3.777 1.00 11.61 O ATOM 545 CB GLU A 34 -7.794 -7.087 -2.448 1.00 14.77 C ATOM 546 CG GLU A 34 -6.607 -7.854 -1.756 1.00 18.75 C ATOM 547 CD GLU A 34 -6.950 -9.290 -1.355 1.00 22.28 C ATOM 548 OE1 GLU A 34 -7.820 -9.419 -0.457 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.440 -10.276 -1.918 1.00 25.19 O ATOM 0 H GLU A 34 -6.459 -6.939 -4.606 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.557 -8.759 -3.693 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.506 -6.049 -2.616 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.655 -7.075 -1.780 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.753 -7.870 -2.433 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.299 -7.302 -0.868 1.00 18.75 H new ATOM 556 N GLY A 35 -9.086 -6.208 -5.532 1.00 7.22 N ATOM 557 CA GLY A 35 -10.231 -5.681 -6.244 1.00 6.29 C ATOM 558 C GLY A 35 -10.626 -4.294 -5.915 1.00 6.93 C ATOM 559 O GLY A 35 -11.690 -3.779 -6.336 1.00 7.41 O ATOM 0 H GLY A 35 -8.173 -6.021 -5.947 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.023 -5.733 -7.313 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.083 -6.334 -6.053 1.00 6.29 H new ATOM 563 N ILE A 36 -9.783 -3.593 -5.140 1.00 5.86 N ATOM 564 CA ILE A 36 -10.187 -2.304 -4.612 1.00 6.07 C ATOM 565 C ILE A 36 -9.541 -1.152 -5.422 1.00 6.36 C ATOM 566 O ILE A 36 -8.316 -1.106 -5.522 1.00 6.18 O ATOM 567 CB ILE A 36 -9.701 -2.220 -3.109 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.153 -3.463 -2.313 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.159 -0.818 -2.541 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.246 -3.789 -1.119 1.00 9.49 C ATOM 0 H ILE A 36 -8.845 -3.896 -4.877 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.270 -2.204 -4.680 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.615 -2.255 -3.017 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.170 -3.305 -1.954 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.182 -4.323 -2.983 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.840 -0.724 -1.503 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.708 -0.021 -3.132 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.245 -0.741 -2.595 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.624 -4.674 -0.606 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.233 -3.980 -1.473 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.236 -2.946 -0.428 1.00 9.49 H new ATOM 582 N PRO A 37 -10.276 -0.176 -5.956 1.00 8.65 N ATOM 583 CA PRO A 37 -9.735 0.990 -6.591 1.00 9.18 C ATOM 584 C PRO A 37 -8.575 1.806 -5.923 1.00 9.85 C ATOM 585 O PRO A 37 -8.665 1.963 -4.689 1.00 8.51 O ATOM 586 CB PRO A 37 -10.887 1.967 -6.717 1.00 11.42 C ATOM 587 CG PRO A 37 -12.163 1.161 -6.316 1.00 9.27 C ATOM 588 CD PRO A 37 -11.734 -0.145 -5.933 1.00 8.33 C ATOM 0 HA PRO A 37 -9.278 0.586 -7.494 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -10.745 2.828 -6.063 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -10.968 2.349 -7.735 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -12.685 1.651 -5.494 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.862 1.107 -7.151 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.103 -0.388 -4.937 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.140 -0.893 -6.614 1.00 8.33 H new ATOM 596 N PRO A 38 -7.502 2.306 -6.656 1.00 8.71 N ATOM 597 CA PRO A 38 -6.395 2.963 -5.984 1.00 9.08 C ATOM 598 C PRO A 38 -6.728 4.075 -5.029 1.00 9.28 C ATOM 599 O PRO A 38 -6.033 4.175 -3.997 1.00 6.50 O ATOM 600 CB PRO A 38 -5.502 3.463 -7.203 1.00 10.31 C ATOM 601 CG PRO A 38 -5.648 2.283 -8.188 1.00 10.81 C ATOM 602 CD PRO A 38 -7.151 1.853 -7.981 1.00 12.00 C ATOM 0 HA PRO A 38 -5.907 2.269 -5.299 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.869 4.399 -7.625 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.465 3.630 -6.912 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.450 2.585 -9.216 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -4.958 1.472 -7.956 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.796 2.305 -8.734 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.266 0.773 -8.070 1.00 12.00 H new ATOM 610 N ASP A 39 -7.786 4.847 -5.206 1.00 11.20 N ATOM 611 CA ASP A 39 -8.140 5.932 -4.339 1.00 14.96 C ATOM 612 C ASP A 39 -9.079 5.494 -3.199 1.00 13.99 C ATOM 613 O ASP A 39 -9.388 6.318 -2.373 1.00 13.75 O ATOM 614 CB ASP A 39 -8.844 7.051 -5.172 1.00 24.16 C ATOM 615 CG ASP A 39 -7.834 7.707 -6.043 1.00 31.06 C ATOM 616 OD1 ASP A 39 -6.839 8.239 -5.473 1.00 35.55 O ATOM 617 OD2 ASP A 39 -7.864 7.613 -7.272 1.00 34.22 O ATOM 0 H ASP A 39 -8.435 4.724 -5.983 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.219 6.301 -3.888 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -9.644 6.624 -5.777 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -9.303 7.784 -4.508 1.00 24.16 H new ATOM 622 N GLN A 40 -9.475 4.212 -3.090 1.00 11.60 N ATOM 623 CA GLN A 40 -10.379 3.765 -2.041 1.00 10.76 C ATOM 624 C GLN A 40 -9.596 3.054 -0.964 1.00 8.01 C ATOM 625 O GLN A 40 -9.995 2.814 0.168 1.00 8.96 O ATOM 626 CB GLN A 40 -11.436 2.745 -2.584 1.00 11.14 C ATOM 627 CG GLN A 40 -12.609 2.328 -1.639 1.00 14.85 C ATOM 628 CD GLN A 40 -13.794 1.697 -2.357 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.815 0.497 -2.546 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.681 2.560 -2.908 1.00 18.16 N ATOM 0 H GLN A 40 -9.175 3.472 -3.725 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.884 4.651 -1.656 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.871 3.166 -3.490 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -10.905 1.839 -2.877 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.231 1.624 -0.898 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.954 3.208 -1.096 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.611 3.558 -2.711 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.419 2.211 -3.520 1.00 18.16 H new ATOM 639 N GLN A 41 -8.306 2.841 -1.255 1.00 6.52 N ATOM 640 CA GLN A 41 -7.311 2.216 -0.407 1.00 3.87 C ATOM 641 C GLN A 41 -6.680 3.337 0.443 1.00 4.79 C ATOM 642 O GLN A 41 -6.538 4.545 0.113 1.00 6.34 O ATOM 643 CB GLN A 41 -6.240 1.493 -1.273 1.00 4.20 C ATOM 644 CG GLN A 41 -6.788 0.327 -2.113 1.00 3.20 C ATOM 645 CD GLN A 41 -5.679 -0.251 -3.003 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.546 -0.328 -2.520 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.004 -0.764 -4.204 1.00 7.13 N ATOM 0 H GLN A 41 -7.914 3.124 -2.153 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.759 1.460 0.237 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.778 2.220 -1.940 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.454 1.116 -0.618 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.181 -0.450 -1.457 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.617 0.672 -2.730 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -6.957 -0.672 -4.557 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.298 -1.244 -4.761 1.00 7.13 H new ATOM 656 N ARG A 42 -6.199 2.939 1.675 1.00 5.73 N ATOM 657 CA ARG A 42 -5.338 3.707 2.508 1.00 6.97 C ATOM 658 C ARG A 42 -4.201 2.740 2.946 1.00 7.15 C ATOM 659 O ARG A 42 -4.494 1.675 3.397 1.00 7.33 O ATOM 660 CB ARG A 42 -6.133 4.412 3.631 1.00 13.23 C ATOM 661 CG ARG A 42 -6.958 5.607 3.119 1.00 21.27 C ATOM 662 CD ARG A 42 -7.498 6.342 4.263 1.00 26.14 C ATOM 663 NE ARG A 42 -8.066 7.666 3.709 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.491 8.661 4.509 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.565 8.519 5.842 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.764 9.847 3.998 1.00 36.39 N ATOM 0 H ARG A 42 -6.438 2.035 2.084 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.873 4.552 2.001 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.800 3.692 4.104 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.440 4.757 4.399 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.333 6.262 2.512 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.769 5.258 2.480 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.277 5.765 4.762 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.720 6.533 5.002 1.00 26.14 H new ATOM 0 HE ARG A 42 -8.121 7.791 2.698 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.295 7.637 6.277 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.892 9.293 6.420 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.653 10.009 2.997 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.086 10.602 4.604 1.00 36.39 H new ATOM 680 N LEU A 43 -2.948 3.149 2.754 1.00 4.65 N ATOM 681 CA LEU A 43 -1.783 2.419 3.089 1.00 3.51 C ATOM 682 C LEU A 43 -0.963 3.152 4.069 1.00 5.56 C ATOM 683 O LEU A 43 -0.333 4.196 3.827 1.00 4.19 O ATOM 684 CB LEU A 43 -0.831 1.931 1.888 1.00 3.74 C ATOM 685 CG LEU A 43 -1.494 1.019 0.824 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.585 0.814 -0.444 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.610 -0.412 1.520 1.00 6.41 C ATOM 0 H LEU A 43 -2.735 4.054 2.335 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.203 1.501 3.500 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.433 2.812 1.385 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.018 1.398 2.317 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.437 1.463 0.504 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.096 0.168 -1.158 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.385 1.780 -0.908 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.356 0.352 -0.146 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.071 -1.117 0.828 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.615 -0.767 1.790 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.223 -0.331 2.418 1.00 6.41 H new ATOM 699 N ILE A 44 -0.896 2.659 5.298 1.00 4.58 N ATOM 700 CA ILE A 44 -0.270 3.234 6.449 1.00 5.55 C ATOM 701 C ILE A 44 0.949 2.376 6.665 1.00 5.46 C ATOM 702 O ILE A 44 0.856 1.151 6.613 1.00 6.04 O ATOM 703 CB ILE A 44 -1.103 3.278 7.747 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.336 4.183 7.556 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.234 3.915 8.887 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.577 3.429 7.033 1.00 13.90 C ATOM 0 H ILE A 44 -1.324 1.760 5.520 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.082 4.289 6.247 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.412 2.263 7.998 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.581 4.655 8.507 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.086 4.983 6.859 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.814 3.951 9.809 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.660 3.311 9.043 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.056 4.926 8.601 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.407 4.127 6.922 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.349 2.980 6.066 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.853 2.647 7.741 1.00 13.90 H new ATOM 718 N PHE A 45 2.111 3.000 6.976 1.00 6.75 N ATOM 719 CA PHE A 45 3.380 2.248 7.229 1.00 4.70 C ATOM 720 C PHE A 45 4.086 3.063 8.310 1.00 6.34 C ATOM 721 O PHE A 45 4.003 4.295 8.344 1.00 5.45 O ATOM 722 CB PHE A 45 4.218 2.133 5.979 1.00 5.51 C ATOM 723 CG PHE A 45 5.675 1.870 6.215 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.113 0.589 6.604 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.597 2.905 6.062 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.534 0.366 6.879 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.887 2.734 6.490 1.00 6.64 C ATOM 728 CZ PHE A 45 8.369 1.480 6.764 1.00 6.84 C ATOM 0 H PHE A 45 2.203 4.012 7.059 1.00 6.75 H new ATOM 0 HA PHE A 45 3.198 1.219 7.539 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.815 1.330 5.362 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.119 3.055 5.407 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.406 -0.222 6.699 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.295 3.837 5.608 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.915 -0.606 7.155 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.529 3.594 6.613 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.433 1.349 6.896 1.00 6.84 H new ATOM 738 N ALA A 46 4.584 2.384 9.339 1.00 6.53 N ATOM 739 CA ALA A 46 5.225 2.985 10.488 1.00 7.15 C ATOM 740 C ALA A 46 4.398 4.043 11.158 1.00 9.00 C ATOM 741 O ALA A 46 4.868 4.976 11.783 1.00 11.15 O ATOM 742 CB ALA A 46 6.737 3.378 10.161 1.00 8.99 C ATOM 0 H ALA A 46 4.548 1.366 9.391 1.00 6.53 H new ATOM 0 HA ALA A 46 5.291 2.228 11.269 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.195 3.828 11.042 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.293 2.483 9.880 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.757 4.092 9.337 1.00 8.99 H new ATOM 748 N GLY A 47 3.040 3.831 11.258 1.00 9.35 N ATOM 749 CA GLY A 47 2.123 4.776 11.906 1.00 11.68 C ATOM 750 C GLY A 47 1.674 5.905 10.991 1.00 11.14 C ATOM 751 O GLY A 47 0.939 6.815 11.433 1.00 13.93 O ATOM 0 H GLY A 47 2.577 3.001 10.888 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.246 4.235 12.260 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.611 5.201 12.783 1.00 11.68 H new ATOM 755 N LYS A 48 2.123 5.903 9.755 1.00 10.47 N ATOM 756 CA LYS A 48 1.916 7.048 8.825 1.00 8.82 C ATOM 757 C LYS A 48 1.599 6.762 7.362 1.00 7.68 C ATOM 758 O LYS A 48 2.031 5.758 6.890 1.00 6.47 O ATOM 759 CB LYS A 48 3.018 8.084 8.978 1.00 9.74 C ATOM 760 CG LYS A 48 4.413 7.467 8.840 1.00 14.14 C ATOM 761 CD LYS A 48 5.475 8.495 8.524 1.00 16.32 C ATOM 762 CE LYS A 48 6.833 7.783 8.321 1.00 20.04 C ATOM 763 NZ LYS A 48 7.800 8.889 8.084 1.00 23.92 N ATOM 0 H LYS A 48 2.641 5.125 9.346 1.00 10.47 H new ATOM 0 HA LYS A 48 0.961 7.448 9.167 1.00 8.82 H new ATOM 0 HB2 LYS A 48 2.890 8.862 8.225 1.00 9.74 H new ATOM 0 HB3 LYS A 48 2.930 8.565 9.952 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.673 6.955 9.766 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.397 6.713 8.053 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.204 9.049 7.625 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.549 9.219 9.335 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.108 7.196 9.197 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.799 7.097 7.475 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.750 8.493 7.936 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.513 9.426 7.241 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.813 9.522 8.909 1.00 23.92 H new ATOM 777 N GLN A 49 0.895 7.582 6.624 1.00 8.89 N ATOM 778 CA GLN A 49 0.248 7.186 5.443 1.00 7.18 C ATOM 779 C GLN A 49 0.988 7.575 4.184 1.00 8.23 C ATOM 780 O GLN A 49 1.579 8.626 3.989 1.00 9.70 O ATOM 781 CB GLN A 49 -1.245 7.718 5.406 1.00 11.67 C ATOM 782 CG GLN A 49 -2.044 7.142 4.209 1.00 15.82 C ATOM 783 CD GLN A 49 -3.573 7.522 4.235 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.397 7.001 5.002 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.913 8.400 3.235 1.00 20.67 N ATOM 0 H GLN A 49 0.765 8.568 6.853 1.00 8.89 H new ATOM 0 HA GLN A 49 0.237 6.096 5.462 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.746 7.452 6.337 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.239 8.806 5.347 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.603 7.504 3.280 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.947 6.056 4.206 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.189 8.796 2.636 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.890 8.656 3.092 1.00 20.67 H new ATOM 794 N LEU A 50 0.967 6.651 3.197 1.00 6.51 N ATOM 795 CA LEU A 50 1.785 6.819 2.005 1.00 7.41 C ATOM 796 C LEU A 50 1.022 7.575 0.887 1.00 8.27 C ATOM 797 O LEU A 50 -0.131 7.198 0.662 1.00 8.34 O ATOM 798 CB LEU A 50 2.298 5.481 1.403 1.00 7.13 C ATOM 799 CG LEU A 50 2.783 4.421 2.382 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.170 3.130 1.678 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.043 4.914 3.107 1.00 9.11 C ATOM 0 H LEU A 50 0.401 5.803 3.213 1.00 6.51 H new ATOM 0 HA LEU A 50 2.643 7.398 2.348 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.495 5.048 0.807 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.115 5.709 0.719 1.00 7.13 H new ATOM 0 HG LEU A 50 1.959 4.238 3.072 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.510 2.402 2.414 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.305 2.732 1.147 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.972 3.329 0.968 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.383 4.150 3.806 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.828 5.114 2.377 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.814 5.829 3.654 1.00 9.11 H new ATOM 813 N GLU A 51 1.608 8.666 0.310 1.00 9.43 N ATOM 814 CA GLU A 51 1.094 9.491 -0.750 1.00 11.90 C ATOM 815 C GLU A 51 1.175 8.915 -2.174 1.00 11.49 C ATOM 816 O GLU A 51 2.198 8.306 -2.546 1.00 9.88 O ATOM 817 CB GLU A 51 1.776 10.913 -0.767 1.00 16.56 C ATOM 818 CG GLU A 51 1.611 11.585 0.615 1.00 26.06 C ATOM 819 CD GLU A 51 2.274 12.931 0.609 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.823 13.953 -0.005 1.00 33.44 O ATOM 821 OE2 GLU A 51 3.294 13.115 1.392 1.00 32.13 O ATOM 0 H GLU A 51 2.524 8.990 0.622 1.00 9.43 H new ATOM 0 HA GLU A 51 0.035 9.549 -0.499 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.834 10.817 -1.012 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.325 11.534 -1.541 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.553 11.692 0.853 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.050 10.957 1.390 1.00 26.06 H new ATOM 828 N ASP A 52 0.186 9.096 -3.066 1.00 12.71 N ATOM 829 CA ASP A 52 -0.007 8.438 -4.328 1.00 16.56 C ATOM 830 C ASP A 52 1.158 8.492 -5.253 1.00 15.83 C ATOM 831 O ASP A 52 1.785 7.507 -5.687 1.00 17.21 O ATOM 832 CB ASP A 52 -1.183 9.160 -5.090 1.00 21.05 C ATOM 833 CG ASP A 52 -2.516 9.164 -4.318 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.805 8.445 -3.354 1.00 25.82 O ATOM 835 OD2 ASP A 52 -3.339 10.030 -4.656 1.00 28.37 O ATOM 0 H ASP A 52 -0.556 9.773 -2.886 1.00 12.71 H new ATOM 0 HA ASP A 52 -0.195 7.393 -4.080 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.891 10.190 -5.297 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.333 8.672 -6.053 1.00 21.05 H new ATOM 840 N GLY A 53 1.547 9.706 -5.573 1.00 15.00 N ATOM 841 CA GLY A 53 2.589 10.031 -6.600 1.00 11.77 C ATOM 842 C GLY A 53 3.997 10.031 -5.999 1.00 11.10 C ATOM 843 O GLY A 53 4.709 10.992 -6.118 1.00 11.25 O ATOM 0 H GLY A 53 1.155 10.537 -5.131 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.540 9.304 -7.411 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.379 11.008 -7.035 1.00 11.77 H new ATOM 847 N ARG A 54 4.393 8.925 -5.329 1.00 8.53 N ATOM 848 CA ARG A 54 5.602 8.853 -4.602 1.00 9.05 C ATOM 849 C ARG A 54 6.187 7.445 -4.742 1.00 8.96 C ATOM 850 O ARG A 54 5.455 6.595 -5.154 1.00 11.60 O ATOM 851 CB ARG A 54 5.341 9.165 -3.127 1.00 7.97 C ATOM 852 CG ARG A 54 6.519 9.673 -2.328 1.00 9.62 C ATOM 853 CD ARG A 54 7.009 11.101 -2.619 1.00 12.20 C ATOM 854 NE ARG A 54 5.826 12.071 -2.698 1.00 18.23 N ATOM 855 CZ ARG A 54 5.075 12.411 -1.668 1.00 22.08 C ATOM 856 NH1 ARG A 54 5.321 12.104 -0.370 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.057 13.252 -1.955 1.00 23.38 N ATOM 0 H ARG A 54 3.847 8.064 -5.301 1.00 8.53 H new ATOM 0 HA ARG A 54 6.310 9.583 -4.995 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.545 9.907 -3.071 1.00 7.97 H new ATOM 0 HB3 ARG A 54 4.968 8.260 -2.647 1.00 7.97 H new ATOM 0 HG2 ARG A 54 6.259 9.615 -1.271 1.00 9.62 H new ATOM 0 HG3 ARG A 54 7.354 8.991 -2.489 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.698 11.421 -1.837 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.563 11.117 -3.558 1.00 12.20 H new ATOM 0 HE ARG A 54 5.605 12.480 -3.606 1.00 18.23 H new ATOM 0 HH11 ARG A 54 6.150 11.563 -0.122 1.00 25.50 H new ATOM 0 HH12 ARG A 54 4.677 12.414 0.358 1.00 25.50 H new ATOM 0 HH21 ARG A 54 3.917 13.575 -2.912 1.00 23.38 H new ATOM 0 HH22 ARG A 54 3.429 13.564 -1.214 1.00 23.38 H new ATOM 871 N THR A 55 7.509 7.262 -4.471 1.00 9.05 N ATOM 872 CA THR A 55 8.129 5.958 -4.595 1.00 9.03 C ATOM 873 C THR A 55 8.363 5.365 -3.275 1.00 8.15 C ATOM 874 O THR A 55 8.420 6.080 -2.227 1.00 5.91 O ATOM 875 CB THR A 55 9.446 5.936 -5.358 1.00 11.15 C ATOM 876 OG1 THR A 55 10.295 6.924 -4.750 1.00 11.95 O ATOM 877 CG2 THR A 55 9.241 6.256 -6.835 1.00 11.71 C ATOM 0 H THR A 55 8.140 8.005 -4.171 1.00 9.05 H new ATOM 0 HA THR A 55 7.412 5.380 -5.178 1.00 9.03 H new ATOM 0 HB THR A 55 9.892 4.943 -5.310 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.213 6.584 -4.706 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.202 6.232 -7.349 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.573 5.517 -7.278 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.801 7.248 -6.935 1.00 11.71 H new ATOM 885 N LEU A 56 8.502 4.040 -3.228 1.00 6.91 N ATOM 886 CA LEU A 56 9.030 3.355 -2.056 1.00 8.29 C ATOM 887 C LEU A 56 10.423 3.863 -1.683 1.00 8.05 C ATOM 888 O LEU A 56 10.749 4.013 -0.502 1.00 10.17 O ATOM 889 CB LEU A 56 9.053 1.878 -2.379 1.00 6.60 C ATOM 890 CG LEU A 56 7.674 1.268 -2.627 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.768 -0.048 -3.331 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.891 1.111 -1.309 1.00 8.64 C ATOM 0 H LEU A 56 8.253 3.418 -3.997 1.00 6.91 H new ATOM 0 HA LEU A 56 8.399 3.550 -1.189 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.671 1.721 -3.263 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.531 1.345 -1.557 1.00 6.60 H new ATOM 0 HG LEU A 56 7.133 1.958 -3.274 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.767 -0.449 -3.489 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.260 0.089 -4.294 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.346 -0.745 -2.724 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.914 0.675 -1.516 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.444 0.459 -0.633 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.761 2.088 -0.844 1.00 8.64 H new ATOM 904 N SER A 57 11.284 4.247 -2.654 1.00 8.92 N ATOM 905 CA SER A 57 12.645 4.742 -2.549 1.00 9.00 C ATOM 906 C SER A 57 12.768 5.994 -1.691 1.00 9.44 C ATOM 907 O SER A 57 13.725 6.096 -0.947 1.00 10.91 O ATOM 908 CB SER A 57 13.427 4.933 -3.917 1.00 10.32 C ATOM 909 OG SER A 57 12.628 5.395 -4.988 1.00 13.59 O ATOM 0 H SER A 57 10.994 4.207 -3.631 1.00 8.92 H new ATOM 0 HA SER A 57 13.144 3.917 -2.041 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.244 5.637 -3.759 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.877 3.981 -4.200 1.00 10.32 H new ATOM 0 HG SER A 57 12.037 4.674 -5.290 1.00 13.59 H new ATOM 915 N ASP A 58 11.762 6.925 -1.766 1.00 9.11 N ATOM 916 CA ASP A 58 11.667 8.172 -1.003 1.00 7.91 C ATOM 917 C ASP A 58 11.405 7.815 0.418 1.00 9.12 C ATOM 918 O ASP A 58 11.995 8.343 1.378 1.00 8.61 O ATOM 919 CB ASP A 58 10.538 9.050 -1.579 1.00 8.41 C ATOM 920 CG ASP A 58 10.563 10.390 -1.002 1.00 11.50 C ATOM 921 OD1 ASP A 58 9.953 10.722 0.058 1.00 10.05 O ATOM 922 OD2 ASP A 58 11.244 11.269 -1.599 1.00 11.70 O ATOM 0 H ASP A 58 10.969 6.800 -2.395 1.00 9.11 H new ATOM 0 HA ASP A 58 12.592 8.744 -1.069 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.642 9.116 -2.662 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.573 8.583 -1.379 1.00 8.41 H new ATOM 927 N TYR A 59 10.388 6.944 0.677 1.00 7.97 N ATOM 928 CA TYR A 59 10.050 6.489 2.021 1.00 8.45 C ATOM 929 C TYR A 59 10.979 5.512 2.703 1.00 10.98 C ATOM 930 O TYR A 59 10.954 5.359 3.911 1.00 12.95 O ATOM 931 CB TYR A 59 8.685 5.812 2.001 1.00 7.94 C ATOM 932 CG TYR A 59 7.521 6.679 1.870 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.093 7.429 2.926 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.785 6.659 0.705 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.989 8.248 2.859 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.630 7.441 0.635 1.00 6.52 C ATOM 937 CZ TYR A 59 5.213 8.271 1.683 1.00 6.76 C ATOM 938 OH TYR A 59 4.164 9.197 1.565 1.00 7.63 O ATOM 0 H TYR A 59 9.792 6.550 -0.051 1.00 7.97 H new ATOM 0 HA TYR A 59 10.108 7.414 2.595 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.672 5.099 1.176 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.578 5.237 2.921 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.644 7.378 3.854 1.00 4.59 H new ATOM 0 HD2 TYR A 59 7.094 6.053 -0.134 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.720 8.868 3.701 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.034 7.404 -0.265 1.00 6.52 H new ATOM 0 HH TYR A 59 4.328 9.780 0.795 1.00 7.63 H new ATOM 948 N ASN A 60 11.902 4.886 1.926 1.00 12.38 N ATOM 949 CA ASN A 60 13.034 4.086 2.353 1.00 13.94 C ATOM 950 C ASN A 60 12.623 2.676 2.699 1.00 14.16 C ATOM 951 O ASN A 60 13.270 1.928 3.417 1.00 14.26 O ATOM 952 CB ASN A 60 13.981 4.621 3.482 1.00 19.23 C ATOM 953 CG ASN A 60 14.534 5.963 3.160 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.163 7.040 3.719 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.613 6.064 2.322 1.00 24.09 N ATOM 0 H ASN A 60 11.851 4.945 0.909 1.00 12.38 H new ATOM 0 HA ASN A 60 13.649 4.143 1.455 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.431 4.672 4.422 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.801 3.918 3.630 1.00 19.23 H new ATOM 0 HD21 ASN A 60 16.066 6.967 2.180 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.964 5.236 1.840 1.00 24.09 H new ATOM 962 N ILE A 61 11.509 2.178 2.138 1.00 11.08 N ATOM 963 CA ILE A 61 10.897 0.889 2.416 1.00 11.78 C ATOM 964 C ILE A 61 11.687 -0.335 1.968 1.00 13.74 C ATOM 965 O ILE A 61 12.114 -0.520 0.811 1.00 14.60 O ATOM 966 CB ILE A 61 9.411 0.858 1.960 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.601 2.016 2.628 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.771 -0.442 2.518 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.208 2.192 2.078 1.00 11.42 C ATOM 0 H ILE A 61 10.988 2.705 1.437 1.00 11.08 H new ATOM 0 HA ILE A 61 10.920 0.800 3.502 1.00 11.78 H new ATOM 0 HB ILE A 61 9.385 0.935 0.873 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.536 1.828 3.700 1.00 11.56 H new ATOM 0 HG13 ILE A 61 9.150 2.949 2.501 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.725 -0.492 2.214 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.305 -1.308 2.126 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.833 -0.440 3.606 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.714 3.015 2.595 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.263 2.414 1.012 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.639 1.275 2.229 1.00 11.42 H new ATOM 981 N GLN A 62 11.868 -1.223 2.870 1.00 13.97 N ATOM 982 CA GLN A 62 12.748 -2.301 2.788 1.00 15.52 C ATOM 983 C GLN A 62 11.987 -3.584 2.663 1.00 13.94 C ATOM 984 O GLN A 62 10.907 -3.767 3.202 1.00 12.15 O ATOM 985 CB GLN A 62 13.585 -2.208 4.087 1.00 19.53 C ATOM 986 CG GLN A 62 14.735 -3.200 4.236 1.00 26.38 C ATOM 987 CD GLN A 62 15.661 -2.708 5.309 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.804 -2.429 5.008 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.268 -2.780 6.621 1.00 32.71 N ATOM 0 H GLN A 62 11.358 -1.204 3.753 1.00 13.97 H new ATOM 0 HA GLN A 62 13.394 -2.275 1.910 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.994 -1.200 4.156 1.00 19.53 H new ATOM 0 HB3 GLN A 62 12.912 -2.338 4.935 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.351 -4.187 4.492 1.00 26.38 H new ATOM 0 HG3 GLN A 62 15.271 -3.301 3.292 1.00 26.38 H new ATOM 0 HE21 GLN A 62 14.303 -3.016 6.852 1.00 32.71 H new ATOM 0 HE22 GLN A 62 15.941 -2.598 7.366 1.00 32.71 H new ATOM 998 N LYS A 63 12.548 -4.617 1.886 1.00 11.73 N ATOM 999 CA LYS A 63 12.095 -5.949 1.829 1.00 11.97 C ATOM 1000 C LYS A 63 11.277 -6.500 3.080 1.00 10.41 C ATOM 1001 O LYS A 63 11.698 -6.411 4.213 1.00 9.59 O ATOM 1002 CB LYS A 63 13.173 -6.904 1.338 1.00 13.73 C ATOM 1003 CG LYS A 63 14.384 -7.086 2.333 1.00 16.98 C ATOM 1004 CD LYS A 63 15.400 -8.055 1.761 1.00 20.19 C ATOM 1005 CE LYS A 63 16.573 -8.056 2.726 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.250 -8.312 4.150 1.00 25.97 N ATOM 0 H LYS A 63 13.357 -4.457 1.286 1.00 11.73 H new ATOM 0 HA LYS A 63 11.315 -5.907 1.069 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.721 -7.878 1.153 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.554 -6.542 0.383 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.857 -6.122 2.520 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.022 -7.454 3.293 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.974 -9.054 1.664 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.716 -7.745 0.765 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.287 -8.810 2.396 1.00 23.42 H new ATOM 0 HE3 LYS A 63 17.074 -7.091 2.657 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.124 -8.524 4.672 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.798 -7.470 4.560 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 15.601 -9.121 4.219 1.00 25.97 H new ATOM 1020 N GLU A 64 10.107 -7.177 2.862 1.00 10.04 N ATOM 1021 CA GLU A 64 9.236 -7.727 3.925 1.00 10.94 C ATOM 1022 C GLU A 64 8.741 -6.782 4.943 1.00 9.74 C ATOM 1023 O GLU A 64 8.284 -7.197 6.011 1.00 9.42 O ATOM 1024 CB GLU A 64 9.951 -8.948 4.598 1.00 18.31 C ATOM 1025 CG GLU A 64 10.486 -9.929 3.505 1.00 24.16 C ATOM 1026 CD GLU A 64 11.003 -11.309 3.992 1.00 29.00 C ATOM 1027 OE1 GLU A 64 10.250 -12.221 4.459 1.00 31.72 O ATOM 1028 OE2 GLU A 64 12.233 -11.391 3.922 1.00 32.61 O ATOM 0 H GLU A 64 9.747 -7.353 1.924 1.00 10.04 H new ATOM 0 HA GLU A 64 8.324 -8.027 3.408 1.00 10.94 H new ATOM 0 HB2 GLU A 64 10.776 -8.599 5.219 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.255 -9.469 5.256 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.687 -10.101 2.784 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.296 -9.433 2.971 1.00 24.16 H new ATOM 1035 N SER A 65 8.754 -5.453 4.668 1.00 6.85 N ATOM 1036 CA SER A 65 8.051 -4.512 5.516 1.00 6.90 C ATOM 1037 C SER A 65 6.558 -4.741 5.584 1.00 4.72 C ATOM 1038 O SER A 65 5.954 -5.325 4.649 1.00 3.91 O ATOM 1039 CB SER A 65 8.330 -3.028 5.184 1.00 7.28 C ATOM 1040 OG SER A 65 9.740 -2.853 5.346 1.00 10.56 O ATOM 0 H SER A 65 9.240 -5.034 3.875 1.00 6.85 H new ATOM 0 HA SER A 65 8.470 -4.719 6.501 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.020 -2.790 4.166 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.775 -2.367 5.849 1.00 7.28 H new ATOM 0 HG SER A 65 10.203 -3.162 4.539 1.00 10.56 H new ATOM 1046 N THR A 66 5.927 -4.332 6.693 1.00 4.48 N ATOM 1047 CA THR A 66 4.466 -4.479 6.814 1.00 3.80 C ATOM 1048 C THR A 66 3.835 -3.158 6.573 1.00 4.60 C ATOM 1049 O THR A 66 3.965 -2.209 7.310 1.00 5.33 O ATOM 1050 CB THR A 66 4.044 -5.064 8.148 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.512 -6.379 8.355 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.548 -5.291 8.226 1.00 3.40 C ATOM 0 H THR A 66 6.387 -3.908 7.499 1.00 4.48 H new ATOM 0 HA THR A 66 4.126 -5.193 6.064 1.00 3.80 H new ATOM 0 HB THR A 66 4.438 -4.338 8.859 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.210 -6.700 9.230 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.294 -5.711 9.199 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.029 -4.342 8.093 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.244 -5.984 7.441 1.00 3.40 H new ATOM 1060 N LEU A 67 3.006 -3.018 5.487 1.00 4.17 N ATOM 1061 CA LEU A 67 2.120 -1.874 5.298 1.00 3.85 C ATOM 1062 C LEU A 67 0.704 -2.253 5.880 1.00 3.80 C ATOM 1063 O LEU A 67 0.242 -3.451 5.813 1.00 5.54 O ATOM 1064 CB LEU A 67 2.033 -1.514 3.798 1.00 7.18 C ATOM 1065 CG LEU A 67 3.244 -1.553 2.929 1.00 9.67 C ATOM 1066 CD1 LEU A 67 2.920 -0.918 1.573 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.466 -0.818 3.376 1.00 11.66 C ATOM 0 H LEU A 67 2.952 -3.705 4.735 1.00 4.17 H new ATOM 0 HA LEU A 67 2.504 -0.998 5.821 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.297 -2.183 3.351 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.627 -0.505 3.735 1.00 7.18 H new ATOM 0 HG LEU A 67 3.479 -2.617 2.933 1.00 9.67 H new ATOM 0 HD11 LEU A 67 3.805 -0.946 0.937 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.112 -1.472 1.095 1.00 8.12 H new ATOM 0 HD13 LEU A 67 2.612 0.117 1.720 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.257 -0.944 2.637 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.234 0.242 3.483 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.799 -1.215 4.335 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.071 -1.289 6.414 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.309 -1.517 7.002 1.00 4.17 C ATOM 1081 C HIS A 68 -2.440 -0.902 6.187 1.00 5.32 C ATOM 1082 O HIS A 68 -2.525 0.310 6.071 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.314 -0.869 8.389 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.651 -1.847 9.356 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -1.341 -2.964 9.848 1.00 13.74 N ATOM 1086 CD2 HIS A 68 0.591 -1.889 9.924 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -0.430 -3.662 10.551 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.748 -3.057 10.642 1.00 16.30 N ATOM 0 H HIS A 68 0.203 -0.306 6.424 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.467 -2.594 7.059 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.774 0.078 8.372 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.334 -0.649 8.706 1.00 5.57 H new ATOM 0 HD2 HIS A 68 1.342 -1.119 9.825 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -0.638 -4.623 10.998 1.00 14.75 H new ATOM 0 HE2 HIS A 68 1.581 -3.382 11.132 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.307 -1.723 5.625 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.263 -1.339 4.601 1.00 3.97 C ATOM 1098 C LEU A 69 -5.611 -1.207 5.289 1.00 5.07 C ATOM 1099 O LEU A 69 -5.948 -2.123 6.017 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.405 -2.401 3.516 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.649 -2.430 2.611 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.663 -1.246 1.601 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.665 -3.660 1.712 1.00 9.96 C ATOM 0 H LEU A 69 -3.368 -2.710 5.877 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.923 -0.417 4.130 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.535 -2.314 2.865 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.341 -3.372 4.006 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.490 -2.401 3.304 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.559 -1.306 0.982 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.661 -0.302 2.147 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.779 -1.299 0.966 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.559 -3.643 1.089 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.779 -3.658 1.077 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.668 -4.560 2.327 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.373 -0.090 5.089 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.749 -0.025 5.500 1.00 6.26 C ATOM 1117 C VAL A 70 -8.477 0.676 4.329 1.00 9.22 C ATOM 1118 O VAL A 70 -7.859 1.104 3.353 1.00 9.36 O ATOM 1119 CB VAL A 70 -8.074 0.770 6.680 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -7.667 0.067 7.927 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -7.414 2.172 6.647 1.00 8.54 C ATOM 0 H VAL A 70 -6.028 0.760 4.643 1.00 4.29 H new ATOM 0 HA VAL A 70 -8.032 -1.047 5.752 1.00 6.26 H new ATOM 0 HB VAL A 70 -9.156 0.902 6.670 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.921 0.682 8.791 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.190 -0.887 7.994 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -6.591 -0.109 7.911 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -7.687 2.724 7.547 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.330 2.063 6.603 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -7.760 2.717 5.769 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.773 0.801 4.391 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.462 1.511 3.294 1.00 16.06 C ATOM 1133 C LEU A 71 -10.809 2.950 3.699 1.00 18.09 C ATOM 1134 O LEU A 71 -11.065 3.241 4.894 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.752 0.854 2.836 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.415 -0.574 2.337 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.734 -1.289 1.845 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -10.498 -0.517 1.101 1.00 19.57 C ATOM 0 H LEU A 71 -10.369 0.448 5.140 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.749 1.483 2.470 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.469 0.811 3.656 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.214 1.437 2.039 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.938 -1.101 3.163 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -12.495 -2.293 1.495 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -13.443 -1.352 2.670 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.176 -0.716 1.030 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -10.274 -1.530 0.767 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -11.000 0.026 0.300 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.570 -0.007 1.360 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.832 3.892 2.661 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.040 5.284 2.790 1.00 25.83 C ATOM 1152 C ARG A 72 -12.007 5.786 3.903 1.00 27.74 C ATOM 1153 O ARG A 72 -13.108 5.278 3.996 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.300 5.887 1.389 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.294 7.433 1.379 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.967 7.955 -0.078 1.00 34.05 C ATOM 1157 NE ARG A 72 -10.714 9.424 -0.068 1.00 35.08 N ATOM 1158 CZ ARG A 72 -10.046 10.009 -1.046 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -9.665 9.280 -2.136 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -9.696 11.273 -0.943 1.00 35.02 N ATOM 0 H ARG A 72 -10.692 3.615 1.689 1.00 21.47 H new ATOM 0 HA ARG A 72 -10.110 5.679 3.199 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.540 5.523 0.697 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -12.262 5.532 1.021 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.263 7.812 1.703 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -10.553 7.808 2.085 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -10.093 7.433 -0.469 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -11.798 7.729 -0.746 1.00 34.05 H new ATOM 0 HE ARG A 72 -11.063 9.987 0.708 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -9.896 8.288 -2.192 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -9.149 9.727 -2.894 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -9.940 11.803 -0.107 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -9.180 11.723 -1.699 1.00 35.02 H new ATOM 1174 N LEU A 73 -11.667 6.833 4.624 1.00 28.93 N ATOM 1175 CA LEU A 73 -12.553 7.472 5.619 1.00 30.76 C ATOM 1176 C LEU A 73 -12.664 8.907 5.093 1.00 32.18 C ATOM 1177 O LEU A 73 -11.693 9.697 5.117 1.00 32.31 O ATOM 1178 CB LEU A 73 -11.961 7.409 7.062 1.00 30.53 C ATOM 1179 CG LEU A 73 -12.743 8.267 8.067 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -14.192 7.807 8.317 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -11.943 8.252 9.433 1.00 29.11 C ATOM 0 H LEU A 73 -10.755 7.284 4.546 1.00 28.93 H new ATOM 0 HA LEU A 73 -13.519 6.978 5.717 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -11.956 6.374 7.402 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -10.923 7.741 7.038 1.00 30.53 H new ATOM 0 HG LEU A 73 -12.828 9.266 7.640 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -14.665 8.472 9.040 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -14.749 7.834 7.380 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -14.188 6.790 8.708 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -12.473 8.854 10.171 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -11.858 7.227 9.794 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -10.947 8.665 9.276 1.00 29.11 H new ATOM 1193 N ARG A 74 -13.823 9.364 4.710 1.00 33.82 N ATOM 1194 CA ARG A 74 -14.118 10.732 4.230 1.00 35.33 C ATOM 1195 C ARG A 74 -14.020 11.777 5.295 1.00 36.22 C ATOM 1196 O ARG A 74 -13.959 13.010 5.003 1.00 36.70 O ATOM 1197 CB ARG A 74 -15.481 10.756 3.609 1.00 36.91 C ATOM 1198 CG ARG A 74 -15.594 9.882 2.309 1.00 38.62 C ATOM 1199 CD ARG A 74 -14.712 10.224 1.099 1.00 39.75 C ATOM 1200 NE ARG A 74 -15.046 9.225 -0.020 1.00 41.13 N ATOM 1201 CZ ARG A 74 -14.521 9.384 -1.225 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -13.641 10.349 -1.626 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -14.922 8.562 -2.209 1.00 41.93 N ATOM 0 H ARG A 74 -14.655 8.773 4.716 1.00 33.82 H new ATOM 0 HA ARG A 74 -13.354 10.980 3.493 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -16.210 10.403 4.339 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -15.744 11.786 3.368 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -15.383 8.850 2.588 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -16.632 9.917 1.979 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -14.897 11.246 0.767 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -13.657 10.162 1.365 1.00 39.75 H new ATOM 0 HE ARG A 74 -15.671 8.441 0.165 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -13.318 11.053 -0.962 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -13.307 10.366 -2.589 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -15.614 7.838 -2.018 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -14.534 8.662 -3.147 1.00 41.93 H new ATOM 1217 N GLY A 75 -14.051 11.372 6.607 1.00 36.31 N ATOM 1218 CA GLY A 75 -13.764 12.229 7.748 1.00 36.07 C ATOM 1219 C GLY A 75 -12.329 12.586 8.062 1.00 36.16 C ATOM 1220 O GLY A 75 -12.106 13.483 8.836 1.00 36.26 O ATOM 0 H GLY A 75 -14.284 10.416 6.877 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -14.309 13.161 7.603 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -14.183 11.749 8.632 1.00 36.07 H new ATOM 1224 N GLY A 76 -11.257 11.907 7.510 1.00 36.05 N ATOM 1225 CA GLY A 76 -9.901 12.203 7.906 1.00 36.19 C ATOM 1226 C GLY A 76 -8.829 11.375 7.130 1.00 36.20 C ATOM 1227 O GLY A 76 -8.617 11.685 5.946 1.00 0.00 O ATOM 1228 OXT GLY A 76 -8.123 10.522 7.805 1.00 0.00 O ATOM 0 H GLY A 76 -11.344 11.173 6.807 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -9.710 13.265 7.751 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -9.793 12.012 8.974 1.00 36.19 H new TER 1232 GLY A 76