USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 586 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 55 THR OG1 : rot 127:sc= 0.78 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.693 USER MOD Set 2.1: A 7 THR OG1 : rot 139:sc= 1.69 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.97 USER MOD Set 3.1: A 6 LYS NZ :NH3+ 142:sc= 1.22 (180deg=-0.803) USER MOD Set 3.2: A 12 THR OG1 : rot 130:sc= 0.869 USER MOD Single : A 1 MET CE :methyl 154:sc= -0.44 (180deg=-0.895) USER MOD Single : A 1 MET N :NH3+ 154:sc= 1.29 (180deg=0.904) USER MOD Single : A 2 GLN : amide:sc= -0.142 X(o=-0.14,f=0.23) USER MOD Single : A 11 LYS NZ :NH3+ -95:sc= 0.76 (180deg=-1.31!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.127 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 173:sc= 2.2 (180deg=2.02) USER MOD Single : A 29 LYS NZ :NH3+ -155:sc= -0.121 (180deg=-0.793) USER MOD Single : A 31 GLN : amide:sc= -0.525 K(o=-0.53,f=-2) USER MOD Single : A 33 LYS NZ :NH3+ -148:sc= 0 (180deg=-0.0407) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 41 GLN : amide:sc= 1.45 K(o=1.4,f=-3.9!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.195 K(o=-0.19,f=-3.2!) USER MOD Single : A 59 TYR OH : rot 60:sc= 0.706 USER MOD Single : A 60 ASN : amide:sc= -0.0788 K(o=-0.079,f=-1.6!) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= -0.0149 K(o=-0.015,f=-0.57) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.583 -6.861 -4.656 1.00 9.67 N ATOM 2 CA MET A 1 11.657 -7.147 -3.225 1.00 10.38 C ATOM 3 C MET A 1 10.291 -7.477 -2.693 1.00 9.62 C ATOM 4 O MET A 1 9.298 -7.131 -3.330 1.00 9.62 O ATOM 5 CB MET A 1 12.213 -5.852 -2.532 1.00 13.77 C ATOM 6 CG MET A 1 11.303 -4.597 -2.731 1.00 16.29 C ATOM 7 SD MET A 1 11.963 -3.243 -1.757 1.00 17.17 S ATOM 8 CE MET A 1 10.461 -2.373 -1.338 1.00 16.11 C ATOM 0 H1 MET A 1 12.368 -6.234 -4.926 1.00 9.67 H new ATOM 0 H2 MET A 1 11.650 -7.750 -5.192 1.00 9.67 H new ATOM 0 H3 MET A 1 10.678 -6.395 -4.870 1.00 9.67 H new ATOM 0 HA MET A 1 12.304 -8.002 -3.028 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.328 -6.042 -1.465 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.206 -5.637 -2.926 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.266 -4.321 -3.785 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.281 -4.819 -2.424 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.607 -1.820 -0.410 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.208 -1.678 -2.138 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.649 -3.089 -1.209 1.00 16.11 H new ATOM 20 N GLN A 2 10.216 -8.297 -1.637 1.00 9.27 N ATOM 21 CA GLN A 2 8.912 -8.765 -1.109 1.00 9.07 C ATOM 22 C GLN A 2 8.439 -7.979 0.103 1.00 8.72 C ATOM 23 O GLN A 2 9.220 -7.768 0.974 1.00 8.22 O ATOM 24 CB GLN A 2 8.985 -10.221 -0.723 1.00 14.46 C ATOM 25 CG GLN A 2 7.730 -10.896 -0.085 1.00 17.01 C ATOM 26 CD GLN A 2 7.887 -12.369 0.160 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.565 -12.814 1.270 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.287 -13.131 -0.846 1.00 19.49 N ATOM 0 H GLN A 2 11.028 -8.651 -1.131 1.00 9.27 H new ATOM 0 HA GLN A 2 8.197 -8.611 -1.917 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.244 -10.787 -1.618 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.812 -10.335 -0.023 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.506 -10.403 0.861 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.872 -10.736 -0.739 1.00 17.01 H new ATOM 0 HE21 GLN A 2 8.540 -12.706 -1.738 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.343 -14.143 -0.729 1.00 19.49 H new ATOM 37 N ILE A 3 7.165 -7.542 0.135 1.00 5.87 N ATOM 38 CA ILE A 3 6.487 -6.785 1.158 1.00 5.07 C ATOM 39 C ILE A 3 5.201 -7.509 1.464 1.00 4.01 C ATOM 40 O ILE A 3 4.714 -8.203 0.578 1.00 4.61 O ATOM 41 CB ILE A 3 6.222 -5.260 0.967 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.426 -4.908 -0.306 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.665 -4.634 0.983 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.424 -3.406 -0.520 1.00 10.83 C ATOM 0 H ILE A 3 6.537 -7.741 -0.644 1.00 5.87 H new ATOM 0 HA ILE A 3 7.206 -6.749 1.976 1.00 5.07 H new ATOM 0 HB ILE A 3 5.576 -4.863 1.750 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.867 -5.406 -1.170 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.402 -5.272 -0.217 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.594 -3.554 0.855 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.147 -4.856 1.935 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.255 -5.058 0.170 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.859 -3.168 -1.421 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.962 -2.917 0.338 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.449 -3.053 -0.630 1.00 10.83 H new ATOM 56 N PHE A 4 4.679 -7.253 2.643 1.00 4.55 N ATOM 57 CA PHE A 4 3.395 -7.858 3.017 1.00 4.68 C ATOM 58 C PHE A 4 2.459 -6.655 3.140 1.00 5.30 C ATOM 59 O PHE A 4 2.921 -5.615 3.608 1.00 5.58 O ATOM 60 CB PHE A 4 3.384 -8.658 4.390 1.00 4.83 C ATOM 61 CG PHE A 4 4.670 -9.383 4.464 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.772 -10.622 3.874 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.761 -8.900 5.282 1.00 8.34 C ATOM 64 CE1 PHE A 4 6.009 -11.373 3.924 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.937 -9.617 5.366 1.00 10.61 C ATOM 66 CZ PHE A 4 7.093 -10.824 4.697 1.00 8.90 C ATOM 0 H PHE A 4 5.100 -6.650 3.350 1.00 4.55 H new ATOM 0 HA PHE A 4 3.120 -8.607 2.274 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.273 -7.978 5.234 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.545 -9.352 4.428 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.916 -11.041 3.366 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.655 -7.975 5.829 1.00 8.34 H new ATOM 0 HE1 PHE A 4 6.115 -12.312 3.400 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.751 -9.233 5.963 1.00 10.61 H new ATOM 0 HZ PHE A 4 8.032 -11.354 4.757 1.00 8.90 H new ATOM 76 N VAL A 5 1.203 -6.843 2.797 1.00 4.44 N ATOM 77 CA VAL A 5 0.201 -5.945 3.156 1.00 3.87 C ATOM 78 C VAL A 5 -0.770 -6.700 4.065 1.00 4.93 C ATOM 79 O VAL A 5 -1.264 -7.768 3.735 1.00 6.84 O ATOM 80 CB VAL A 5 -0.506 -5.327 1.930 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.653 -4.405 2.438 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.532 -4.313 1.290 1.00 9.13 C ATOM 0 H VAL A 5 0.876 -7.642 2.255 1.00 4.44 H new ATOM 0 HA VAL A 5 0.631 -5.094 3.683 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.859 -6.108 1.257 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.165 -3.958 1.586 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.362 -4.994 3.020 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.236 -3.617 3.064 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.087 -3.842 0.414 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.791 -3.548 2.021 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.432 -4.852 0.994 1.00 9.13 H new ATOM 92 N LYS A 6 -1.082 -6.163 5.266 1.00 6.04 N ATOM 93 CA LYS A 6 -2.100 -6.670 6.121 1.00 6.12 C ATOM 94 C LYS A 6 -3.363 -5.761 6.146 1.00 6.57 C ATOM 95 O LYS A 6 -3.328 -4.567 5.823 1.00 5.76 O ATOM 96 CB LYS A 6 -1.456 -6.757 7.486 1.00 7.45 C ATOM 97 CG LYS A 6 -0.451 -7.926 7.431 1.00 11.12 C ATOM 98 CD LYS A 6 -0.151 -8.455 8.833 1.00 14.54 C ATOM 99 CE LYS A 6 1.012 -9.506 8.879 1.00 18.84 C ATOM 100 NZ LYS A 6 0.596 -10.783 8.266 1.00 20.55 N ATOM 0 H LYS A 6 -0.603 -5.347 5.647 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.462 -7.637 5.772 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.950 -5.824 7.735 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.207 -6.929 8.257 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.855 -8.729 6.814 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.473 -7.594 6.958 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.104 -7.616 9.480 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.054 -8.909 9.241 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.883 -9.113 8.354 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.313 -9.676 9.913 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.392 -11.187 7.732 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.305 -11.448 9.011 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.203 -10.615 7.622 1.00 20.55 H new ATOM 114 N THR A 7 -4.507 -6.305 6.503 1.00 7.41 N ATOM 115 CA THR A 7 -5.779 -5.593 6.376 1.00 7.48 C ATOM 116 C THR A 7 -6.474 -5.762 7.714 1.00 8.75 C ATOM 117 O THR A 7 -6.012 -6.386 8.613 1.00 8.58 O ATOM 118 CB THR A 7 -6.689 -6.218 5.277 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.247 -7.481 5.659 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.903 -6.443 3.996 1.00 9.17 C ATOM 0 H THR A 7 -4.591 -7.246 6.888 1.00 7.41 H new ATOM 0 HA THR A 7 -5.599 -4.553 6.102 1.00 7.48 H new ATOM 0 HB THR A 7 -7.499 -5.503 5.130 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.182 -7.527 5.368 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.556 -6.880 3.241 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.516 -5.490 3.634 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.072 -7.120 4.193 1.00 9.17 H new ATOM 128 N LEU A 8 -7.616 -5.088 7.840 1.00 9.84 N ATOM 129 CA LEU A 8 -8.550 -5.116 8.910 1.00 14.15 C ATOM 130 C LEU A 8 -9.800 -6.026 8.632 1.00 17.37 C ATOM 131 O LEU A 8 -10.718 -6.206 9.392 1.00 17.01 O ATOM 132 CB LEU A 8 -9.060 -3.719 9.240 1.00 16.63 C ATOM 133 CG LEU A 8 -7.945 -2.699 9.666 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.515 -1.312 9.844 1.00 19.31 C ATOM 135 CD2 LEU A 8 -7.150 -3.244 10.844 1.00 18.59 C ATOM 0 H LEU A 8 -7.920 -4.449 7.106 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.994 -5.536 9.748 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.583 -3.323 8.370 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.791 -3.794 10.045 1.00 16.63 H new ATOM 0 HG LEU A 8 -7.215 -2.584 8.865 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -7.720 -0.627 10.139 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -8.954 -0.976 8.905 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -9.283 -1.331 10.617 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -6.381 -2.525 11.128 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -7.819 -3.412 11.688 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -6.680 -4.186 10.561 1.00 18.59 H new ATOM 147 N THR A 9 -9.832 -6.628 7.416 1.00 18.33 N ATOM 148 CA THR A 9 -10.781 -7.679 7.007 1.00 19.24 C ATOM 149 C THR A 9 -10.240 -9.016 7.312 1.00 19.48 C ATOM 150 O THR A 9 -10.876 -10.085 7.113 1.00 23.14 O ATOM 151 CB THR A 9 -11.066 -7.532 5.514 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.882 -7.543 4.748 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.604 -6.105 5.241 1.00 19.70 C ATOM 0 H THR A 9 -9.175 -6.383 6.675 1.00 18.33 H new ATOM 0 HA THR A 9 -11.711 -7.569 7.564 1.00 19.24 H new ATOM 0 HB THR A 9 -11.743 -8.347 5.256 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.106 -7.448 3.799 1.00 20.24 H new ATOM 0 HG21 THR A 9 -11.810 -5.991 4.177 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.522 -5.948 5.807 1.00 19.70 H new ATOM 0 HG23 THR A 9 -10.859 -5.371 5.547 1.00 19.70 H new ATOM 161 N GLY A 10 -9.009 -9.074 7.843 1.00 19.43 N ATOM 162 CA GLY A 10 -8.321 -10.219 8.447 1.00 18.74 C ATOM 163 C GLY A 10 -7.481 -10.931 7.490 1.00 17.62 C ATOM 164 O GLY A 10 -7.300 -12.131 7.547 1.00 19.74 O ATOM 0 H GLY A 10 -8.418 -8.243 7.861 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -7.707 -9.873 9.278 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -9.059 -10.906 8.860 1.00 18.74 H new ATOM 168 N LYS A 11 -6.886 -10.198 6.557 1.00 13.56 N ATOM 169 CA LYS A 11 -6.206 -10.814 5.376 1.00 11.91 C ATOM 170 C LYS A 11 -4.785 -10.344 5.312 1.00 10.18 C ATOM 171 O LYS A 11 -4.518 -9.228 5.723 1.00 9.10 O ATOM 172 CB LYS A 11 -6.942 -10.434 4.082 1.00 13.43 C ATOM 173 CG LYS A 11 -6.587 -11.345 2.850 1.00 16.69 C ATOM 174 CD LYS A 11 -7.568 -11.278 1.746 1.00 17.92 C ATOM 175 CE LYS A 11 -7.221 -12.357 0.710 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.196 -12.298 -0.402 1.00 21.93 N ATOM 0 H LYS A 11 -6.849 -9.179 6.576 1.00 13.56 H new ATOM 0 HA LYS A 11 -6.223 -11.899 5.482 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -8.016 -10.484 4.260 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.708 -9.399 3.834 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.607 -11.056 2.469 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.506 -12.378 3.187 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.577 -11.432 2.128 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.549 -10.291 1.284 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.210 -12.203 0.332 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.240 -13.343 1.174 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.959 -12.984 -0.232 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.598 -11.341 -0.460 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.717 -12.527 -1.296 1.00 21.93 H new ATOM 190 N THR A 12 -3.885 -11.126 4.806 1.00 9.63 N ATOM 191 CA THR A 12 -2.503 -10.730 4.512 1.00 9.85 C ATOM 192 C THR A 12 -2.240 -11.060 3.058 1.00 11.66 C ATOM 193 O THR A 12 -2.451 -12.215 2.645 1.00 12.33 O ATOM 194 CB THR A 12 -1.418 -11.423 5.322 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.597 -11.025 6.667 1.00 10.91 O ATOM 196 CG2 THR A 12 0.052 -11.050 4.912 1.00 9.63 C ATOM 0 H THR A 12 -4.078 -12.099 4.570 1.00 9.63 H new ATOM 0 HA THR A 12 -2.442 -9.672 4.767 1.00 9.85 H new ATOM 0 HB THR A 12 -1.523 -12.494 5.149 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.606 -11.817 7.244 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.755 -11.593 5.544 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.219 -11.320 3.869 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.204 -9.978 5.038 1.00 9.63 H new ATOM 204 N ILE A 13 -1.831 -10.075 2.204 1.00 10.42 N ATOM 205 CA ILE A 13 -1.411 -10.373 0.809 1.00 11.84 C ATOM 206 C ILE A 13 0.072 -10.098 0.644 1.00 10.55 C ATOM 207 O ILE A 13 0.611 -9.189 1.214 1.00 11.92 O ATOM 208 CB ILE A 13 -2.424 -9.795 -0.281 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.397 -8.192 -0.164 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.817 -10.432 0.000 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.126 -7.580 -1.371 1.00 16.46 C ATOM 0 H ILE A 13 -1.785 -9.087 2.455 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.498 -11.439 0.599 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.157 -10.043 -1.308 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.876 -7.876 0.763 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.367 -7.836 -0.128 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.540 -10.061 -0.726 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.744 -11.516 -0.082 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.143 -10.165 1.005 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.109 -6.493 -1.294 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.627 -7.886 -2.291 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.159 -7.926 -1.386 1.00 16.46 H new ATOM 223 N THR A 14 0.879 -10.914 -0.058 1.00 9.39 N ATOM 224 CA THR A 14 2.321 -10.885 -0.063 1.00 9.63 C ATOM 225 C THR A 14 2.585 -10.401 -1.486 1.00 11.20 C ATOM 226 O THR A 14 2.071 -10.997 -2.448 1.00 11.63 O ATOM 227 CB THR A 14 3.004 -12.265 0.073 1.00 10.38 C ATOM 228 OG1 THR A 14 2.578 -12.879 1.243 1.00 16.30 O ATOM 229 CG2 THR A 14 4.479 -12.061 0.225 1.00 11.66 C ATOM 0 H THR A 14 0.505 -11.644 -0.664 1.00 9.39 H new ATOM 0 HA THR A 14 2.702 -10.295 0.770 1.00 9.63 H new ATOM 0 HB THR A 14 2.762 -12.866 -0.804 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.009 -13.755 1.329 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.972 -13.028 0.322 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.867 -11.542 -0.652 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.674 -11.464 1.116 1.00 11.66 H new ATOM 237 N LEU A 15 3.334 -9.322 -1.594 1.00 8.29 N ATOM 238 CA LEU A 15 3.482 -8.555 -2.790 1.00 9.03 C ATOM 239 C LEU A 15 4.981 -8.458 -3.168 1.00 8.59 C ATOM 240 O LEU A 15 5.854 -8.282 -2.338 1.00 7.79 O ATOM 241 CB LEU A 15 2.956 -7.112 -2.749 1.00 11.08 C ATOM 242 CG LEU A 15 1.468 -6.977 -2.345 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.003 -5.522 -2.169 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.574 -7.721 -3.275 1.00 15.27 C ATOM 0 H LEU A 15 3.873 -8.950 -0.812 1.00 8.29 H new ATOM 0 HA LEU A 15 2.873 -9.097 -3.513 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.562 -6.539 -2.048 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.094 -6.661 -3.732 1.00 11.08 H new ATOM 0 HG LEU A 15 1.393 -7.436 -1.359 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.050 -5.508 -1.886 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.595 -5.043 -1.389 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.134 -4.982 -3.107 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.462 -7.602 -2.957 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.692 -7.328 -4.285 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.837 -8.779 -3.264 1.00 15.27 H new ATOM 256 N GLU A 16 5.239 -8.441 -4.485 1.00 11.04 N ATOM 257 CA GLU A 16 6.555 -8.217 -5.062 1.00 11.50 C ATOM 258 C GLU A 16 6.661 -6.879 -5.801 1.00 10.13 C ATOM 259 O GLU A 16 6.038 -6.546 -6.830 1.00 9.83 O ATOM 260 CB GLU A 16 7.021 -9.329 -6.009 1.00 17.22 C ATOM 261 CG GLU A 16 7.225 -10.686 -5.258 1.00 23.33 C ATOM 262 CD GLU A 16 7.880 -11.652 -6.128 1.00 26.99 C ATOM 263 OE1 GLU A 16 7.214 -12.387 -6.868 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.142 -11.934 -5.931 1.00 28.90 O ATOM 0 H GLU A 16 4.514 -8.587 -5.187 1.00 11.04 H new ATOM 0 HA GLU A 16 7.212 -8.209 -4.193 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.287 -9.461 -6.804 1.00 17.22 H new ATOM 0 HB3 GLU A 16 7.956 -9.033 -6.485 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.826 -10.527 -4.363 1.00 23.33 H new ATOM 0 HG3 GLU A 16 6.262 -11.076 -4.930 1.00 23.33 H new ATOM 271 N VAL A 17 7.502 -5.985 -5.259 1.00 8.99 N ATOM 272 CA VAL A 17 7.603 -4.639 -5.689 1.00 8.85 C ATOM 273 C VAL A 17 9.072 -4.262 -5.993 1.00 8.04 C ATOM 274 O VAL A 17 9.966 -5.045 -5.676 1.00 8.99 O ATOM 275 CB VAL A 17 7.015 -3.615 -4.659 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.524 -3.970 -4.433 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.906 -3.608 -3.365 1.00 10.54 C ATOM 0 H VAL A 17 8.134 -6.214 -4.492 1.00 8.99 H new ATOM 0 HA VAL A 17 7.005 -4.576 -6.598 1.00 8.85 H new ATOM 0 HB VAL A 17 7.038 -2.588 -5.024 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.088 -3.272 -3.719 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.987 -3.904 -5.379 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.447 -4.985 -4.042 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.499 -2.896 -2.647 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.914 -4.605 -2.923 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.924 -3.318 -3.626 1.00 10.54 H new ATOM 287 N GLU A 18 9.372 -3.002 -6.476 1.00 7.29 N ATOM 288 CA GLU A 18 10.739 -2.600 -6.370 1.00 7.08 C ATOM 289 C GLU A 18 10.684 -1.263 -5.660 1.00 6.45 C ATOM 290 O GLU A 18 9.676 -0.623 -5.608 1.00 5.28 O ATOM 291 CB GLU A 18 11.344 -2.391 -7.774 1.00 10.28 C ATOM 292 CG GLU A 18 11.663 -3.770 -8.505 1.00 12.65 C ATOM 293 CD GLU A 18 12.608 -4.742 -7.820 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.653 -4.294 -7.264 1.00 18.17 O ATOM 295 OE2 GLU A 18 12.437 -5.968 -7.908 1.00 14.33 O ATOM 0 H GLU A 18 8.723 -2.337 -6.896 1.00 7.29 H new ATOM 0 HA GLU A 18 11.345 -3.343 -5.851 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.651 -1.811 -8.383 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.260 -1.807 -7.689 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.717 -4.286 -8.671 1.00 12.65 H new ATOM 0 HG3 GLU A 18 12.077 -3.539 -9.487 1.00 12.65 H new ATOM 302 N PRO A 19 11.842 -0.749 -5.123 1.00 7.24 N ATOM 303 CA PRO A 19 11.943 0.585 -4.532 1.00 7.07 C ATOM 304 C PRO A 19 11.410 1.771 -5.381 1.00 6.65 C ATOM 305 O PRO A 19 10.823 2.709 -4.831 1.00 6.37 O ATOM 306 CB PRO A 19 13.425 0.708 -4.170 1.00 7.61 C ATOM 307 CG PRO A 19 13.802 -0.742 -3.873 1.00 8.16 C ATOM 308 CD PRO A 19 13.062 -1.504 -4.940 1.00 7.49 C ATOM 0 HA PRO A 19 11.275 0.667 -3.674 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.012 1.122 -4.990 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.582 1.355 -3.307 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.879 -0.901 -3.935 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.493 -1.044 -2.872 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.639 -1.561 -5.863 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.855 -2.528 -4.629 1.00 7.49 H new ATOM 316 N SER A 20 11.623 1.803 -6.667 1.00 6.80 N ATOM 317 CA SER A 20 11.261 2.912 -7.569 1.00 6.28 C ATOM 318 C SER A 20 9.812 2.872 -8.084 1.00 8.45 C ATOM 319 O SER A 20 9.235 3.861 -8.564 1.00 7.26 O ATOM 320 CB SER A 20 12.153 3.007 -8.820 1.00 8.57 C ATOM 321 OG SER A 20 13.491 2.839 -8.407 1.00 11.13 O ATOM 0 H SER A 20 12.074 1.031 -7.158 1.00 6.80 H new ATOM 0 HA SER A 20 11.402 3.777 -6.922 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.878 2.241 -9.545 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.022 3.972 -9.310 1.00 8.57 H new ATOM 0 HG SER A 20 14.083 2.893 -9.186 1.00 11.13 H new ATOM 327 N ASP A 21 9.091 1.762 -7.787 1.00 7.50 N ATOM 328 CA ASP A 21 7.621 1.653 -7.871 1.00 7.70 C ATOM 329 C ASP A 21 6.950 2.744 -7.052 1.00 7.08 C ATOM 330 O ASP A 21 7.340 3.144 -5.949 1.00 8.11 O ATOM 331 CB ASP A 21 7.061 0.300 -7.316 1.00 11.00 C ATOM 332 CG ASP A 21 7.357 -0.888 -8.237 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.988 -0.682 -9.277 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.069 -2.037 -7.887 1.00 14.36 O ATOM 0 H ASP A 21 9.532 0.897 -7.474 1.00 7.50 H new ATOM 0 HA ASP A 21 7.401 1.734 -8.935 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.493 0.109 -6.334 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.983 0.387 -7.178 1.00 11.00 H new ATOM 339 N THR A 22 5.832 3.274 -7.687 1.00 5.37 N ATOM 340 CA THR A 22 4.986 4.326 -7.071 1.00 6.01 C ATOM 341 C THR A 22 4.101 3.769 -5.964 1.00 8.01 C ATOM 342 O THR A 22 3.732 2.605 -5.865 1.00 8.11 O ATOM 343 CB THR A 22 4.328 5.343 -8.001 1.00 8.92 C ATOM 344 OG1 THR A 22 3.217 4.744 -8.641 1.00 10.22 O ATOM 345 CG2 THR A 22 5.303 5.951 -9.045 1.00 9.65 C ATOM 0 H THR A 22 5.518 2.979 -8.612 1.00 5.37 H new ATOM 0 HA THR A 22 5.703 4.990 -6.589 1.00 6.01 H new ATOM 0 HB THR A 22 4.000 6.179 -7.383 1.00 8.92 H new ATOM 0 HG1 THR A 22 2.792 5.396 -9.237 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.767 6.664 -9.671 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.117 6.460 -8.529 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.710 5.155 -9.669 1.00 9.65 H new ATOM 353 N ILE A 23 3.697 4.562 -4.953 1.00 8.32 N ATOM 354 CA ILE A 23 2.819 4.091 -3.901 1.00 9.92 C ATOM 355 C ILE A 23 1.438 3.720 -4.484 1.00 10.01 C ATOM 356 O ILE A 23 0.712 2.758 -4.189 1.00 8.71 O ATOM 357 CB ILE A 23 2.672 5.134 -2.768 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.982 5.457 -2.039 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.614 4.693 -1.703 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.872 4.295 -1.661 1.00 12.30 C ATOM 0 H ILE A 23 3.976 5.538 -4.856 1.00 8.32 H new ATOM 0 HA ILE A 23 3.269 3.199 -3.465 1.00 9.92 H new ATOM 0 HB ILE A 23 2.341 6.037 -3.281 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.560 6.133 -2.669 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.735 6.002 -1.128 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.542 5.453 -0.925 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.643 4.572 -2.183 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.919 3.746 -1.257 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.761 4.668 -1.153 1.00 12.30 H new ATOM 0 HD12 ILE A 23 4.330 3.623 -0.996 1.00 12.30 H new ATOM 0 HD13 ILE A 23 5.168 3.755 -2.561 1.00 12.30 H new ATOM 372 N GLU A 24 0.960 4.478 -5.492 1.00 9.54 N ATOM 373 CA GLU A 24 -0.165 4.153 -6.273 1.00 11.81 C ATOM 374 C GLU A 24 -0.022 2.835 -7.067 1.00 11.14 C ATOM 375 O GLU A 24 -1.038 2.088 -7.087 1.00 10.62 O ATOM 376 CB GLU A 24 -0.507 5.276 -7.212 1.00 19.24 C ATOM 377 CG GLU A 24 -1.909 5.150 -7.869 1.00 27.76 C ATOM 378 CD GLU A 24 -2.102 6.285 -8.892 1.00 32.92 C ATOM 379 OE1 GLU A 24 -1.375 6.398 -9.899 1.00 36.51 O ATOM 380 OE2 GLU A 24 -3.054 7.064 -8.652 1.00 34.80 O ATOM 0 H GLU A 24 1.392 5.361 -5.764 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.976 4.000 -5.561 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.457 6.219 -6.667 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.248 5.321 -7.997 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -2.006 4.182 -8.361 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.686 5.198 -7.106 1.00 27.76 H new ATOM 387 N ASN A 25 1.121 2.553 -7.715 1.00 9.43 N ATOM 388 CA ASN A 25 1.354 1.317 -8.400 1.00 10.96 C ATOM 389 C ASN A 25 1.178 0.048 -7.517 1.00 9.68 C ATOM 390 O ASN A 25 0.602 -0.952 -8.042 1.00 9.33 O ATOM 391 CB ASN A 25 2.759 1.266 -8.909 1.00 16.78 C ATOM 392 CG ASN A 25 3.184 0.141 -9.848 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.015 -0.693 -9.522 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.520 0.073 -10.986 1.00 24.70 N ATOM 0 H ASN A 25 1.907 3.202 -7.765 1.00 9.43 H new ATOM 0 HA ASN A 25 0.607 1.302 -9.194 1.00 10.96 H new ATOM 0 HB2 ASN A 25 2.954 2.208 -9.421 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.418 1.232 -8.042 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.693 -0.697 -11.632 1.00 24.70 H new ATOM 0 HD22 ASN A 25 1.834 0.791 -11.220 1.00 24.70 H new ATOM 401 N VAL A 26 1.553 0.146 -6.232 1.00 6.52 N ATOM 402 CA VAL A 26 1.204 -0.897 -5.172 1.00 5.53 C ATOM 403 C VAL A 26 -0.299 -1.001 -4.965 1.00 4.42 C ATOM 404 O VAL A 26 -0.938 -2.018 -4.871 1.00 3.40 O ATOM 405 CB VAL A 26 1.808 -0.639 -3.851 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.468 -1.691 -2.770 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.314 -0.601 -4.076 1.00 8.12 C ATOM 0 H VAL A 26 2.100 0.927 -5.871 1.00 6.52 H new ATOM 0 HA VAL A 26 1.616 -1.825 -5.569 1.00 5.53 H new ATOM 0 HB VAL A 26 1.403 0.296 -3.464 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.955 -1.420 -1.833 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.389 -1.725 -2.622 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.821 -2.671 -3.092 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.819 -0.412 -3.129 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.646 -1.558 -4.480 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.557 0.194 -4.781 1.00 8.12 H new ATOM 417 N LYS A 27 -1.018 0.065 -4.793 1.00 2.64 N ATOM 418 CA LYS A 27 -2.464 0.048 -4.704 1.00 4.14 C ATOM 419 C LYS A 27 -3.186 -0.622 -5.929 1.00 5.58 C ATOM 420 O LYS A 27 -4.103 -1.470 -5.802 1.00 4.11 O ATOM 421 CB LYS A 27 -3.010 1.446 -4.293 1.00 3.97 C ATOM 422 CG LYS A 27 -2.429 1.945 -2.940 1.00 7.45 C ATOM 423 CD LYS A 27 -3.121 3.226 -2.486 1.00 9.02 C ATOM 424 CE LYS A 27 -3.277 4.466 -3.362 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.289 5.387 -2.903 1.00 15.47 N ATOM 0 H LYS A 27 -0.616 0.998 -4.707 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.728 -0.632 -3.894 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.772 2.168 -5.074 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.097 1.400 -4.222 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.552 1.173 -2.181 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.359 2.123 -3.044 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.128 2.938 -2.184 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -2.599 3.552 -1.586 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.321 4.987 -3.409 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.520 4.152 -4.377 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -4.255 6.254 -3.476 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -5.227 4.947 -2.996 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.115 5.625 -1.905 1.00 15.47 H new ATOM 439 N ALA A 28 -2.679 -0.304 -7.162 1.00 6.61 N ATOM 440 CA ALA A 28 -3.108 -0.904 -8.427 1.00 7.74 C ATOM 441 C ALA A 28 -2.729 -2.421 -8.505 1.00 9.17 C ATOM 442 O ALA A 28 -3.531 -3.177 -9.021 1.00 11.45 O ATOM 443 CB ALA A 28 -2.428 -0.190 -9.540 1.00 7.68 C ATOM 0 H ALA A 28 -1.946 0.394 -7.284 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.192 -0.818 -8.499 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.735 -0.623 -10.492 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.701 0.865 -9.516 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.348 -0.287 -9.429 1.00 7.68 H new ATOM 449 N LYS A 29 -1.671 -2.771 -7.859 1.00 8.96 N ATOM 450 CA LYS A 29 -1.293 -4.130 -7.567 1.00 7.90 C ATOM 451 C LYS A 29 -2.317 -4.795 -6.610 1.00 6.92 C ATOM 452 O LYS A 29 -2.684 -5.978 -6.777 1.00 6.87 O ATOM 453 CB LYS A 29 0.179 -4.155 -7.094 1.00 10.28 C ATOM 454 CG LYS A 29 0.781 -5.550 -6.896 1.00 14.94 C ATOM 455 CD LYS A 29 2.214 -5.477 -6.422 1.00 19.69 C ATOM 456 CE LYS A 29 3.207 -5.118 -7.489 1.00 22.63 C ATOM 457 NZ LYS A 29 3.164 -6.218 -8.505 1.00 24.98 N ATOM 0 H LYS A 29 -1.005 -2.089 -7.497 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.330 -4.750 -8.463 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.786 -3.616 -7.821 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.250 -3.610 -6.153 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.185 -6.104 -6.171 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.736 -6.103 -7.834 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.281 -4.742 -5.620 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.491 -6.441 -5.995 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.956 -4.160 -7.945 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.208 -5.018 -7.069 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.071 -6.258 -9.012 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 2.994 -7.126 -8.027 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 2.397 -6.035 -9.183 1.00 24.98 H new ATOM 471 N ILE A 30 -2.781 -4.161 -5.523 1.00 4.57 N ATOM 472 CA ILE A 30 -3.859 -4.610 -4.625 1.00 5.58 C ATOM 473 C ILE A 30 -5.255 -4.668 -5.230 1.00 7.26 C ATOM 474 O ILE A 30 -6.079 -5.472 -4.883 1.00 9.46 O ATOM 475 CB ILE A 30 -3.903 -3.735 -3.301 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.539 -3.802 -2.554 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.022 -4.308 -2.382 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.461 -2.819 -1.445 1.00 2.00 C ATOM 0 H ILE A 30 -2.391 -3.266 -5.228 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.590 -5.643 -4.406 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.104 -2.694 -3.556 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.392 -4.807 -2.158 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.730 -3.616 -3.260 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.073 -3.723 -1.463 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.980 -4.256 -2.899 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.797 -5.347 -2.139 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.492 -2.902 -0.953 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.581 -1.811 -1.843 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.253 -3.021 -0.724 1.00 2.00 H new ATOM 490 N GLN A 31 -5.612 -3.813 -6.197 1.00 7.06 N ATOM 491 CA GLN A 31 -6.828 -3.871 -6.981 1.00 8.67 C ATOM 492 C GLN A 31 -6.829 -5.069 -7.911 1.00 10.90 C ATOM 493 O GLN A 31 -7.835 -5.783 -8.081 1.00 9.63 O ATOM 494 CB GLN A 31 -7.111 -2.604 -7.870 1.00 9.12 C ATOM 495 CG GLN A 31 -8.490 -2.516 -8.449 1.00 10.76 C ATOM 496 CD GLN A 31 -8.667 -1.298 -9.320 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.724 -0.593 -9.667 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.963 -0.968 -9.691 1.00 14.76 N ATOM 0 H GLN A 31 -5.021 -3.024 -6.459 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.611 -3.937 -6.225 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.931 -1.713 -7.269 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.391 -2.588 -8.688 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.694 -3.412 -9.035 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -9.221 -2.491 -7.640 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.743 -1.558 -9.400 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -10.136 -0.136 -10.255 1.00 14.76 H new ATOM 507 N ASP A 32 -5.625 -5.352 -8.447 1.00 10.93 N ATOM 508 CA ASP A 32 -5.358 -6.507 -9.290 1.00 14.01 C ATOM 509 C ASP A 32 -5.615 -7.823 -8.534 1.00 14.04 C ATOM 510 O ASP A 32 -6.339 -8.702 -9.020 1.00 13.39 O ATOM 511 CB ASP A 32 -3.954 -6.418 -9.922 1.00 18.01 C ATOM 512 CG ASP A 32 -3.564 -7.654 -10.739 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.243 -7.927 -11.762 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.614 -8.350 -10.374 1.00 26.29 O ATOM 0 H ASP A 32 -4.804 -4.766 -8.296 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.063 -6.503 -10.122 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.911 -5.540 -10.566 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.219 -6.270 -9.131 1.00 18.01 H new ATOM 519 N LYS A 33 -5.203 -7.987 -7.275 1.00 14.22 N ATOM 520 CA LYS A 33 -5.601 -9.141 -6.448 1.00 14.00 C ATOM 521 C LYS A 33 -6.993 -9.085 -5.820 1.00 12.37 C ATOM 522 O LYS A 33 -7.805 -10.006 -5.916 1.00 12.17 O ATOM 523 CB LYS A 33 -4.557 -9.281 -5.280 1.00 18.62 C ATOM 524 CG LYS A 33 -3.342 -10.173 -5.727 1.00 24.00 C ATOM 525 CD LYS A 33 -2.141 -10.029 -4.824 1.00 27.61 C ATOM 526 CE LYS A 33 -0.834 -10.572 -5.535 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.980 -12.034 -5.525 1.00 30.06 N ATOM 0 H LYS A 33 -4.587 -7.330 -6.797 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.627 -9.987 -7.135 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.201 -8.294 -4.983 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -5.037 -9.723 -4.407 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -3.653 -11.218 -5.745 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -3.058 -9.907 -6.745 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.006 -8.981 -4.556 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.310 -10.576 -3.897 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.750 -10.190 -6.552 1.00 27.64 H new ATOM 0 HE3 LYS A 33 0.064 -10.261 -5.002 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.042 -12.476 -5.451 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.563 -12.319 -4.712 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.439 -12.343 -6.405 1.00 30.06 H new ATOM 541 N GLU A 34 -7.336 -7.966 -5.144 1.00 10.11 N ATOM 542 CA GLU A 34 -8.479 -7.887 -4.259 1.00 10.07 C ATOM 543 C GLU A 34 -9.626 -6.944 -4.753 1.00 9.32 C ATOM 544 O GLU A 34 -10.650 -6.840 -4.088 1.00 11.61 O ATOM 545 CB GLU A 34 -7.988 -7.305 -2.875 1.00 14.77 C ATOM 546 CG GLU A 34 -6.980 -8.274 -2.227 1.00 18.75 C ATOM 547 CD GLU A 34 -7.611 -9.626 -1.866 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.607 -9.654 -1.127 1.00 25.19 O ATOM 549 OE2 GLU A 34 -7.144 -10.592 -2.458 1.00 21.95 O ATOM 0 H GLU A 34 -6.811 -7.094 -5.210 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.884 -8.897 -4.203 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.524 -6.330 -3.025 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.839 -7.154 -2.211 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.147 -8.437 -2.911 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.569 -7.817 -1.327 1.00 18.75 H new ATOM 556 N GLY A 35 -9.611 -6.321 -5.906 1.00 7.22 N ATOM 557 CA GLY A 35 -10.762 -5.619 -6.445 1.00 6.29 C ATOM 558 C GLY A 35 -11.108 -4.256 -5.957 1.00 6.93 C ATOM 559 O GLY A 35 -12.189 -3.765 -6.306 1.00 7.41 O ATOM 0 H GLY A 35 -8.789 -6.284 -6.509 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.621 -5.549 -7.524 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.633 -6.252 -6.278 1.00 6.29 H new ATOM 563 N ILE A 36 -10.260 -3.702 -5.069 1.00 5.86 N ATOM 564 CA ILE A 36 -10.537 -2.456 -4.414 1.00 6.07 C ATOM 565 C ILE A 36 -9.875 -1.289 -5.142 1.00 6.36 C ATOM 566 O ILE A 36 -8.696 -1.265 -5.321 1.00 6.18 O ATOM 567 CB ILE A 36 -10.014 -2.487 -2.962 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.652 -3.644 -2.165 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.317 -1.163 -2.225 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.720 -4.011 -1.001 1.00 9.49 C ATOM 0 H ILE A 36 -9.370 -4.123 -4.801 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.618 -2.317 -4.422 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.935 -2.632 -3.022 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.631 -3.348 -1.787 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.808 -4.508 -2.811 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.935 -1.219 -1.205 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.835 -0.337 -2.748 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.394 -0.998 -2.201 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -10.158 -4.828 -0.428 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.752 -4.322 -1.394 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.588 -3.144 -0.354 1.00 9.49 H new ATOM 582 N PRO A 37 -10.521 -0.177 -5.510 1.00 8.65 N ATOM 583 CA PRO A 37 -9.911 0.915 -6.269 1.00 9.18 C ATOM 584 C PRO A 37 -8.808 1.641 -5.582 1.00 9.85 C ATOM 585 O PRO A 37 -8.908 1.758 -4.369 1.00 8.51 O ATOM 586 CB PRO A 37 -11.103 1.824 -6.569 1.00 11.42 C ATOM 587 CG PRO A 37 -12.276 0.916 -6.546 1.00 9.27 C ATOM 588 CD PRO A 37 -11.971 0.028 -5.379 1.00 8.33 C ATOM 0 HA PRO A 37 -9.397 0.536 -7.153 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.198 2.614 -5.824 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -10.997 2.311 -7.538 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.210 1.462 -6.409 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.371 0.351 -7.473 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.231 0.499 -4.431 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.521 -0.912 -5.429 1.00 8.33 H new ATOM 596 N PRO A 38 -7.751 2.128 -6.206 1.00 8.71 N ATOM 597 CA PRO A 38 -6.669 2.848 -5.530 1.00 9.08 C ATOM 598 C PRO A 38 -7.104 4.151 -4.846 1.00 9.28 C ATOM 599 O PRO A 38 -6.513 4.429 -3.803 1.00 6.50 O ATOM 600 CB PRO A 38 -5.585 3.140 -6.601 1.00 10.31 C ATOM 601 CG PRO A 38 -5.747 1.972 -7.579 1.00 10.81 C ATOM 602 CD PRO A 38 -7.251 1.678 -7.546 1.00 12.00 C ATOM 0 HA PRO A 38 -6.298 2.221 -4.719 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.748 4.101 -7.089 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.585 3.168 -6.167 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.413 2.240 -8.581 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.163 1.106 -7.269 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.766 2.207 -8.348 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.440 0.615 -7.692 1.00 12.00 H new ATOM 610 N ASP A 39 -8.071 4.871 -5.371 1.00 11.20 N ATOM 611 CA ASP A 39 -8.765 5.962 -4.722 1.00 14.96 C ATOM 612 C ASP A 39 -9.247 5.603 -3.321 1.00 13.99 C ATOM 613 O ASP A 39 -9.051 6.354 -2.364 1.00 13.75 O ATOM 614 CB ASP A 39 -9.891 6.209 -5.725 1.00 24.16 C ATOM 615 CG ASP A 39 -10.861 7.262 -5.248 1.00 31.06 C ATOM 616 OD1 ASP A 39 -10.481 8.461 -5.167 1.00 34.22 O ATOM 617 OD2 ASP A 39 -12.048 6.922 -5.006 1.00 35.55 O ATOM 0 H ASP A 39 -8.414 4.701 -6.317 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.155 6.843 -4.524 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -9.464 6.517 -6.679 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.428 5.277 -5.902 1.00 24.16 H new ATOM 622 N GLN A 40 -9.869 4.444 -3.103 1.00 11.60 N ATOM 623 CA GLN A 40 -10.584 4.095 -1.875 1.00 10.76 C ATOM 624 C GLN A 40 -9.528 3.628 -0.862 1.00 8.01 C ATOM 625 O GLN A 40 -9.792 3.743 0.308 1.00 8.96 O ATOM 626 CB GLN A 40 -11.624 2.983 -2.125 1.00 11.14 C ATOM 627 CG GLN A 40 -12.405 2.500 -0.908 1.00 14.85 C ATOM 628 CD GLN A 40 -13.647 1.654 -1.311 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.617 0.457 -1.590 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.778 2.381 -1.562 1.00 18.16 N ATOM 0 H GLN A 40 -9.890 3.698 -3.799 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.135 4.958 -1.500 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.336 3.342 -2.868 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.111 2.127 -2.563 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -11.752 1.904 -0.271 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.727 3.359 -0.319 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.807 3.374 -1.332 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.592 1.930 -1.979 1.00 18.16 H new ATOM 639 N GLN A 41 -8.363 3.074 -1.300 1.00 6.52 N ATOM 640 CA GLN A 41 -7.225 2.548 -0.500 1.00 3.87 C ATOM 641 C GLN A 41 -6.403 3.515 0.178 1.00 4.79 C ATOM 642 O GLN A 41 -6.017 4.479 -0.433 1.00 6.34 O ATOM 643 CB GLN A 41 -6.399 1.512 -1.333 1.00 4.20 C ATOM 644 CG GLN A 41 -7.007 0.150 -1.931 1.00 3.20 C ATOM 645 CD GLN A 41 -5.910 -0.500 -2.736 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.747 -0.531 -2.332 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.236 -1.032 -3.886 1.00 7.13 N ATOM 0 H GLN A 41 -8.183 2.977 -2.299 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.694 2.037 0.341 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.990 2.061 -2.181 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.557 1.220 -0.706 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.341 -0.509 -1.130 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.875 0.356 -2.557 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.203 -0.999 -4.207 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.523 -1.480 -4.461 1.00 7.13 H new ATOM 656 N ARG A 42 -6.103 3.286 1.437 1.00 5.73 N ATOM 657 CA ARG A 42 -5.048 4.004 2.152 1.00 6.97 C ATOM 658 C ARG A 42 -4.010 3.062 2.734 1.00 7.15 C ATOM 659 O ARG A 42 -4.353 2.010 3.294 1.00 7.33 O ATOM 660 CB ARG A 42 -5.680 4.912 3.278 1.00 13.23 C ATOM 661 CG ARG A 42 -6.559 6.138 2.792 1.00 21.27 C ATOM 662 CD ARG A 42 -7.302 6.813 3.935 1.00 26.14 C ATOM 663 NE ARG A 42 -7.841 8.079 3.444 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.686 8.957 4.013 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.282 8.621 5.198 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.967 10.093 3.382 1.00 36.39 N ATOM 0 H ARG A 42 -6.584 2.591 2.007 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.530 4.638 1.433 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.299 4.281 3.917 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.871 5.298 3.898 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.917 6.868 2.299 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.278 5.793 2.049 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.106 6.172 4.297 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.630 6.986 4.776 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.522 8.342 2.511 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.082 7.720 5.632 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.926 9.272 5.647 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.543 10.291 2.476 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.607 10.766 3.804 1.00 36.39 H new ATOM 680 N LEU A 43 -2.737 3.408 2.621 1.00 4.65 N ATOM 681 CA LEU A 43 -1.623 2.682 3.185 1.00 3.51 C ATOM 682 C LEU A 43 -0.997 3.362 4.345 1.00 5.56 C ATOM 683 O LEU A 43 -0.717 4.565 4.291 1.00 4.19 O ATOM 684 CB LEU A 43 -0.542 2.336 2.183 1.00 3.74 C ATOM 685 CG LEU A 43 -1.136 1.592 0.977 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.024 1.288 0.022 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.848 0.284 1.358 1.00 6.41 C ATOM 0 H LEU A 43 -2.445 4.241 2.110 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.084 1.755 3.527 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.046 3.247 1.847 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.218 1.717 2.660 1.00 3.74 H new ATOM 0 HG LEU A 43 -1.897 2.224 0.519 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.354 0.758 -0.852 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.490 2.222 -0.293 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.762 0.668 0.531 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.244 -0.190 0.460 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.139 -0.389 1.841 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.667 0.502 2.044 1.00 6.41 H new ATOM 699 N ILE A 44 -0.816 2.627 5.413 1.00 4.58 N ATOM 700 CA ILE A 44 -0.264 3.146 6.646 1.00 5.55 C ATOM 701 C ILE A 44 1.014 2.323 6.945 1.00 5.46 C ATOM 702 O ILE A 44 1.056 1.078 6.949 1.00 6.04 O ATOM 703 CB ILE A 44 -1.267 3.102 7.833 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.417 4.202 7.908 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.585 3.125 9.176 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.433 4.163 6.793 1.00 13.90 C ATOM 0 H ILE A 44 -1.051 1.635 5.454 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.032 4.204 6.526 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.753 2.153 7.607 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.941 4.089 8.857 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -1.952 5.188 7.917 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.336 3.092 9.966 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.073 2.261 9.265 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.002 4.039 9.271 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.168 4.954 6.943 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.930 4.312 5.837 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.935 3.196 6.792 1.00 13.90 H new ATOM 718 N PHE A 45 2.092 3.083 7.224 1.00 6.75 N ATOM 719 CA PHE A 45 3.341 2.547 7.549 1.00 4.70 C ATOM 720 C PHE A 45 4.009 3.565 8.460 1.00 6.34 C ATOM 721 O PHE A 45 3.945 4.742 8.159 1.00 5.45 O ATOM 722 CB PHE A 45 4.136 2.228 6.262 1.00 5.51 C ATOM 723 CG PHE A 45 5.654 2.058 6.378 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.089 0.885 7.055 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.634 2.906 5.848 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.506 0.678 7.305 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.994 2.609 5.971 1.00 6.64 C ATOM 728 CZ PHE A 45 8.445 1.530 6.695 1.00 6.84 C ATOM 0 H PHE A 45 2.073 4.103 7.218 1.00 6.75 H new ATOM 0 HA PHE A 45 3.274 1.594 8.074 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.729 1.311 5.837 1.00 5.51 H new ATOM 0 HB3 PHE A 45 3.943 3.025 5.544 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.368 0.150 7.382 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.333 3.807 5.334 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.835 -0.122 7.952 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.714 3.248 5.482 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.504 1.340 6.794 1.00 6.84 H new ATOM 738 N ALA A 46 4.623 3.154 9.589 1.00 6.53 N ATOM 739 CA ALA A 46 5.565 3.947 10.339 1.00 7.15 C ATOM 740 C ALA A 46 5.129 5.339 10.700 1.00 9.00 C ATOM 741 O ALA A 46 5.879 6.292 10.644 1.00 11.15 O ATOM 742 CB ALA A 46 6.869 3.906 9.445 1.00 8.99 C ATOM 0 H ALA A 46 4.459 2.234 9.998 1.00 6.53 H new ATOM 0 HA ALA A 46 5.706 3.533 11.337 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.658 4.484 9.926 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.196 2.873 9.326 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.652 4.333 8.466 1.00 8.99 H new ATOM 748 N GLY A 47 3.905 5.480 11.289 1.00 9.35 N ATOM 749 CA GLY A 47 3.316 6.708 11.698 1.00 11.68 C ATOM 750 C GLY A 47 3.014 7.673 10.578 1.00 11.14 C ATOM 751 O GLY A 47 2.762 8.850 10.863 1.00 13.93 O ATOM 0 H GLY A 47 3.306 4.677 11.483 1.00 9.35 H new ATOM 0 HA2 GLY A 47 2.390 6.490 12.230 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.984 7.196 12.408 1.00 11.68 H new ATOM 755 N LYS A 48 2.980 7.163 9.352 1.00 10.47 N ATOM 756 CA LYS A 48 2.620 8.010 8.238 1.00 8.82 C ATOM 757 C LYS A 48 1.445 7.413 7.478 1.00 7.68 C ATOM 758 O LYS A 48 1.036 6.270 7.650 1.00 6.47 O ATOM 759 CB LYS A 48 3.872 8.220 7.320 1.00 9.74 C ATOM 760 CG LYS A 48 5.111 8.849 7.981 1.00 14.14 C ATOM 761 CD LYS A 48 6.327 8.840 7.015 1.00 16.32 C ATOM 762 CE LYS A 48 7.610 9.276 7.709 1.00 20.04 C ATOM 763 NZ LYS A 48 8.891 8.780 7.028 1.00 23.92 N ATOM 0 H LYS A 48 3.192 6.194 9.115 1.00 10.47 H new ATOM 0 HA LYS A 48 2.301 8.987 8.602 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.159 7.252 6.908 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.577 8.849 6.480 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.887 9.873 8.279 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.360 8.300 8.889 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.458 7.838 6.607 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.127 9.503 6.174 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.634 10.365 7.754 1.00 20.04 H new ATOM 0 HE3 LYS A 48 7.595 8.915 8.737 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 9.719 9.117 7.559 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.893 7.740 7.008 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 8.931 9.145 6.055 1.00 23.92 H new ATOM 777 N GLN A 49 0.855 8.168 6.556 1.00 8.89 N ATOM 778 CA GLN A 49 -0.029 7.632 5.556 1.00 7.18 C ATOM 779 C GLN A 49 0.658 7.793 4.267 1.00 8.23 C ATOM 780 O GLN A 49 1.071 8.920 3.857 1.00 9.70 O ATOM 781 CB GLN A 49 -1.449 8.306 5.607 1.00 11.67 C ATOM 782 CG GLN A 49 -2.430 7.656 4.564 1.00 15.82 C ATOM 783 CD GLN A 49 -3.891 7.891 4.902 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.426 7.205 5.765 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.524 8.925 4.285 1.00 20.67 N ATOM 0 H GLN A 49 0.986 9.177 6.491 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.237 6.576 5.729 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.864 8.208 6.610 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.355 9.373 5.404 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.221 8.062 3.574 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.242 6.584 4.515 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -4.038 9.468 3.572 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.485 9.157 4.536 1.00 20.67 H new ATOM 794 N LEU A 50 0.882 6.717 3.472 1.00 6.51 N ATOM 795 CA LEU A 50 1.686 6.799 2.271 1.00 7.41 C ATOM 796 C LEU A 50 0.966 7.443 1.165 1.00 8.27 C ATOM 797 O LEU A 50 -0.100 6.952 0.681 1.00 8.34 O ATOM 798 CB LEU A 50 2.094 5.405 1.799 1.00 7.13 C ATOM 799 CG LEU A 50 2.702 4.485 2.851 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.106 3.203 2.224 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.934 5.107 3.547 1.00 9.11 C ATOM 0 H LEU A 50 0.506 5.787 3.660 1.00 6.51 H new ATOM 0 HA LEU A 50 2.560 7.395 2.532 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.214 4.914 1.383 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.812 5.516 0.986 1.00 7.13 H new ATOM 0 HG LEU A 50 1.935 4.323 3.609 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.540 2.549 2.980 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.232 2.721 1.786 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.843 3.396 1.445 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.326 4.408 4.286 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.703 5.319 2.804 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.643 6.033 4.042 1.00 9.11 H new ATOM 813 N GLU A 51 1.477 8.575 0.621 1.00 9.43 N ATOM 814 CA GLU A 51 0.727 9.382 -0.340 1.00 11.90 C ATOM 815 C GLU A 51 1.019 9.002 -1.762 1.00 11.49 C ATOM 816 O GLU A 51 2.118 8.584 -2.086 1.00 9.88 O ATOM 817 CB GLU A 51 0.938 10.910 -0.142 1.00 16.56 C ATOM 818 CG GLU A 51 0.865 11.372 1.353 1.00 26.06 C ATOM 819 CD GLU A 51 0.551 12.860 1.513 1.00 29.86 C ATOM 820 OE1 GLU A 51 -0.553 13.405 1.253 1.00 32.13 O ATOM 821 OE2 GLU A 51 1.530 13.551 1.793 1.00 33.44 O ATOM 0 H GLU A 51 2.405 8.939 0.839 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.321 9.162 -0.137 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.909 11.189 -0.551 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.184 11.448 -0.716 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.102 10.789 1.869 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.816 11.154 1.840 1.00 26.06 H new ATOM 828 N ASP A 52 -0.020 8.973 -2.636 1.00 12.71 N ATOM 829 CA ASP A 52 0.009 8.284 -3.853 1.00 16.56 C ATOM 830 C ASP A 52 1.102 8.591 -4.866 1.00 15.83 C ATOM 831 O ASP A 52 1.670 7.744 -5.530 1.00 17.21 O ATOM 832 CB ASP A 52 -1.334 8.474 -4.616 1.00 21.05 C ATOM 833 CG ASP A 52 -2.495 8.053 -3.774 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.649 8.355 -2.592 1.00 25.82 O ATOM 835 OD2 ASP A 52 -3.331 7.283 -4.345 1.00 28.37 O ATOM 0 H ASP A 52 -0.902 9.456 -2.464 1.00 12.71 H new ATOM 0 HA ASP A 52 0.214 7.274 -3.499 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.448 9.519 -4.902 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.318 7.891 -5.537 1.00 21.05 H new ATOM 840 N GLY A 53 1.383 9.911 -4.898 1.00 15.00 N ATOM 841 CA GLY A 53 2.266 10.640 -5.854 1.00 11.77 C ATOM 842 C GLY A 53 3.739 10.692 -5.552 1.00 11.10 C ATOM 843 O GLY A 53 4.511 11.654 -5.772 1.00 11.25 O ATOM 0 H GLY A 53 0.974 10.546 -4.212 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.142 10.186 -6.837 1.00 11.77 H new ATOM 0 HA3 GLY A 53 1.904 11.665 -5.929 1.00 11.77 H new ATOM 847 N ARG A 54 4.126 9.587 -4.805 1.00 8.53 N ATOM 848 CA ARG A 54 5.463 9.327 -4.406 1.00 9.05 C ATOM 849 C ARG A 54 5.800 7.880 -4.644 1.00 8.96 C ATOM 850 O ARG A 54 4.918 7.051 -4.915 1.00 11.60 O ATOM 851 CB ARG A 54 5.603 9.547 -2.865 1.00 7.97 C ATOM 852 CG ARG A 54 5.247 10.978 -2.354 1.00 9.62 C ATOM 853 CD ARG A 54 5.596 11.147 -0.887 1.00 12.20 C ATOM 854 NE ARG A 54 5.502 12.578 -0.432 1.00 18.23 N ATOM 855 CZ ARG A 54 6.388 13.536 -0.552 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.620 13.292 -0.893 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.046 14.813 -0.399 1.00 23.38 N ATOM 0 H ARG A 54 3.466 8.877 -4.488 1.00 8.53 H new ATOM 0 HA ARG A 54 6.116 9.990 -4.974 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.963 8.828 -2.354 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.629 9.322 -2.576 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.784 11.720 -2.945 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.183 11.163 -2.500 1.00 9.62 H new ATOM 0 HD2 ARG A 54 4.926 10.533 -0.285 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.607 10.780 -0.713 1.00 12.20 H new ATOM 0 HE ARG A 54 4.632 12.837 0.032 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.919 12.334 -1.075 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.287 14.059 -0.978 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.080 15.060 -0.184 1.00 23.38 H new ATOM 0 HH22 ARG A 54 6.750 15.545 -0.496 1.00 23.38 H new ATOM 871 N THR A 55 7.101 7.455 -4.359 1.00 9.05 N ATOM 872 CA THR A 55 7.540 6.088 -4.464 1.00 9.03 C ATOM 873 C THR A 55 7.823 5.504 -3.138 1.00 8.15 C ATOM 874 O THR A 55 7.820 6.166 -2.097 1.00 5.91 O ATOM 875 CB THR A 55 8.896 5.982 -5.275 1.00 11.15 C ATOM 876 OG1 THR A 55 9.984 6.755 -4.793 1.00 11.95 O ATOM 877 CG2 THR A 55 8.706 6.270 -6.730 1.00 11.71 C ATOM 0 H THR A 55 7.836 8.093 -4.054 1.00 9.05 H new ATOM 0 HA THR A 55 6.730 5.557 -4.964 1.00 9.03 H new ATOM 0 HB THR A 55 9.177 4.940 -5.118 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.763 6.176 -4.660 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.663 6.185 -7.246 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.001 5.555 -7.153 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.316 7.280 -6.853 1.00 11.71 H new ATOM 885 N LEU A 56 8.034 4.154 -3.068 1.00 6.91 N ATOM 886 CA LEU A 56 8.426 3.442 -1.832 1.00 8.29 C ATOM 887 C LEU A 56 9.824 3.900 -1.391 1.00 8.05 C ATOM 888 O LEU A 56 10.000 4.054 -0.159 1.00 10.17 O ATOM 889 CB LEU A 56 8.581 1.884 -2.008 1.00 6.60 C ATOM 890 CG LEU A 56 7.320 1.111 -2.274 1.00 7.73 C ATOM 891 CD1 LEU A 56 6.675 1.235 -3.675 1.00 9.85 C ATOM 892 CD2 LEU A 56 7.492 -0.356 -1.960 1.00 8.64 C ATOM 0 H LEU A 56 7.934 3.537 -3.874 1.00 6.91 H new ATOM 0 HA LEU A 56 7.628 3.667 -1.124 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.273 1.701 -2.830 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.043 1.483 -1.106 1.00 6.60 H new ATOM 0 HG LEU A 56 6.622 1.602 -1.596 1.00 7.73 H new ATOM 0 HD11 LEU A 56 5.775 0.622 -3.717 1.00 9.85 H new ATOM 0 HD12 LEU A 56 6.414 2.276 -3.865 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.381 0.894 -4.432 1.00 9.85 H new ATOM 0 HD21 LEU A 56 6.560 -0.883 -2.164 1.00 8.64 H new ATOM 0 HD22 LEU A 56 8.287 -0.770 -2.580 1.00 8.64 H new ATOM 0 HD23 LEU A 56 7.753 -0.475 -0.908 1.00 8.64 H new ATOM 904 N SER A 57 10.827 4.158 -2.287 1.00 8.92 N ATOM 905 CA SER A 57 12.149 4.633 -1.935 1.00 9.00 C ATOM 906 C SER A 57 12.111 5.941 -1.198 1.00 9.44 C ATOM 907 O SER A 57 12.984 6.259 -0.414 1.00 10.91 O ATOM 908 CB SER A 57 13.011 4.748 -3.186 1.00 10.32 C ATOM 909 OG SER A 57 12.543 5.631 -4.216 1.00 13.59 O ATOM 0 H SER A 57 10.707 4.029 -3.292 1.00 8.92 H new ATOM 0 HA SER A 57 12.589 3.902 -1.257 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.006 5.076 -2.884 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.120 3.752 -3.616 1.00 10.32 H new ATOM 0 HG SER A 57 13.175 5.624 -4.965 1.00 13.59 H new ATOM 915 N ASP A 58 11.046 6.781 -1.405 1.00 9.11 N ATOM 916 CA ASP A 58 10.854 8.035 -0.676 1.00 7.91 C ATOM 917 C ASP A 58 10.396 7.868 0.755 1.00 9.12 C ATOM 918 O ASP A 58 10.514 8.793 1.606 1.00 8.61 O ATOM 919 CB ASP A 58 9.905 8.923 -1.512 1.00 8.41 C ATOM 920 CG ASP A 58 10.019 10.407 -1.153 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.131 10.959 -1.186 1.00 11.70 O ATOM 922 OD2 ASP A 58 8.950 11.006 -0.960 1.00 10.05 O ATOM 0 H ASP A 58 10.311 6.588 -2.085 1.00 9.11 H new ATOM 0 HA ASP A 58 11.824 8.520 -0.562 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.128 8.791 -2.571 1.00 8.41 H new ATOM 0 HB3 ASP A 58 8.877 8.594 -1.360 1.00 8.41 H new ATOM 927 N TYR A 59 9.829 6.662 1.043 1.00 7.97 N ATOM 928 CA TYR A 59 9.495 6.372 2.388 1.00 8.45 C ATOM 929 C TYR A 59 10.412 5.442 3.110 1.00 10.98 C ATOM 930 O TYR A 59 10.254 5.179 4.294 1.00 12.95 O ATOM 931 CB TYR A 59 8.069 5.682 2.465 1.00 7.94 C ATOM 932 CG TYR A 59 6.986 6.680 2.274 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.615 7.492 3.348 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.393 6.839 0.990 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.543 8.431 3.181 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.390 7.773 0.842 1.00 6.52 C ATOM 937 CZ TYR A 59 4.936 8.539 1.965 1.00 6.76 C ATOM 938 OH TYR A 59 3.933 9.523 1.718 1.00 7.63 O ATOM 0 H TYR A 59 9.617 5.930 0.365 1.00 7.97 H new ATOM 0 HA TYR A 59 9.551 7.350 2.866 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.994 4.907 1.702 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.950 5.191 3.431 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.130 7.414 4.294 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.721 6.242 0.152 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.221 9.045 4.009 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.942 7.929 -0.128 1.00 6.52 H new ATOM 0 HH TYR A 59 4.309 10.417 1.861 1.00 7.63 H new ATOM 948 N ASN A 60 11.435 4.906 2.465 1.00 12.38 N ATOM 949 CA ASN A 60 12.254 3.825 2.963 1.00 13.94 C ATOM 950 C ASN A 60 11.565 2.482 3.348 1.00 14.16 C ATOM 951 O ASN A 60 11.841 1.874 4.371 1.00 14.26 O ATOM 952 CB ASN A 60 13.207 4.336 4.068 1.00 19.23 C ATOM 953 CG ASN A 60 14.179 5.270 3.481 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.590 5.134 2.339 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.721 6.164 4.327 1.00 24.09 N ATOM 0 H ASN A 60 11.725 5.229 1.542 1.00 12.38 H new ATOM 0 HA ASN A 60 12.815 3.516 2.081 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.638 4.833 4.854 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.726 3.498 4.532 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.497 6.751 4.020 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.356 6.255 5.275 1.00 24.09 H new ATOM 962 N ILE A 61 10.584 1.961 2.523 1.00 11.08 N ATOM 963 CA ILE A 61 10.036 0.605 2.750 1.00 11.78 C ATOM 964 C ILE A 61 10.963 -0.406 2.077 1.00 13.74 C ATOM 965 O ILE A 61 11.556 -0.088 1.044 1.00 14.60 O ATOM 966 CB ILE A 61 8.659 0.501 2.029 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.751 1.705 2.441 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.020 -0.845 2.403 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.455 1.787 1.539 1.00 11.42 C ATOM 0 H ILE A 61 10.181 2.455 1.727 1.00 11.08 H new ATOM 0 HA ILE A 61 9.942 0.415 3.819 1.00 11.78 H new ATOM 0 HB ILE A 61 8.785 0.545 0.947 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.462 1.603 3.487 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.315 2.634 2.355 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.053 -0.939 1.908 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.672 -1.658 2.084 1.00 13.29 H new ATOM 0 HG23 ILE A 61 7.881 -0.894 3.483 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.846 2.635 1.853 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.745 1.914 0.496 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.879 0.868 1.646 1.00 11.42 H new ATOM 981 N GLN A 62 11.169 -1.593 2.688 1.00 13.97 N ATOM 982 CA GLN A 62 12.247 -2.493 2.330 1.00 15.52 C ATOM 983 C GLN A 62 11.657 -3.845 2.214 1.00 13.94 C ATOM 984 O GLN A 62 10.480 -4.083 2.487 1.00 12.15 O ATOM 985 CB GLN A 62 13.433 -2.620 3.353 1.00 19.53 C ATOM 986 CG GLN A 62 14.335 -1.365 3.357 1.00 26.38 C ATOM 987 CD GLN A 62 15.538 -1.468 4.397 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.307 -1.300 5.597 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.771 -1.822 3.923 1.00 32.71 N ATOM 0 H GLN A 62 10.580 -1.940 3.445 1.00 13.97 H new ATOM 0 HA GLN A 62 12.678 -2.078 1.419 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.032 -2.781 4.354 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.033 -3.496 3.105 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.739 -1.211 2.356 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.730 -0.490 3.595 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.915 -1.950 2.921 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.547 -1.958 4.571 1.00 32.71 H new ATOM 998 N LYS A 63 12.482 -4.795 1.730 1.00 11.73 N ATOM 999 CA LYS A 63 12.098 -6.200 1.826 1.00 11.97 C ATOM 1000 C LYS A 63 11.726 -6.681 3.201 1.00 10.41 C ATOM 1001 O LYS A 63 12.418 -6.347 4.184 1.00 9.59 O ATOM 1002 CB LYS A 63 13.213 -7.124 1.225 1.00 13.73 C ATOM 1003 CG LYS A 63 14.541 -7.429 2.084 1.00 16.98 C ATOM 1004 CD LYS A 63 15.562 -8.402 1.487 1.00 20.19 C ATOM 1005 CE LYS A 63 16.426 -9.299 2.459 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.286 -10.281 1.717 1.00 25.97 N ATOM 0 H LYS A 63 13.383 -4.617 1.286 1.00 11.73 H new ATOM 0 HA LYS A 63 11.182 -6.267 1.239 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.750 -8.082 0.988 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.530 -6.681 0.281 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.047 -6.481 2.268 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.232 -7.819 3.054 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.025 -9.070 0.814 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.252 -7.820 0.876 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.058 -8.659 3.074 1.00 23.42 H new ATOM 0 HE3 LYS A 63 15.764 -9.839 3.136 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.834 -10.846 2.397 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.683 -10.911 1.149 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.938 -9.767 1.090 1.00 25.97 H new ATOM 1020 N GLU A 64 10.665 -7.529 3.329 1.00 10.04 N ATOM 1021 CA GLU A 64 10.124 -8.025 4.560 1.00 10.94 C ATOM 1022 C GLU A 64 9.662 -6.938 5.456 1.00 9.74 C ATOM 1023 O GLU A 64 10.042 -6.974 6.609 1.00 9.42 O ATOM 1024 CB GLU A 64 10.993 -9.110 5.216 1.00 18.31 C ATOM 1025 CG GLU A 64 11.490 -10.212 4.268 1.00 24.16 C ATOM 1026 CD GLU A 64 12.411 -11.199 4.964 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.901 -12.082 5.694 1.00 31.72 O ATOM 1028 OE2 GLU A 64 13.655 -11.145 4.727 1.00 32.61 O ATOM 0 H GLU A 64 10.162 -7.883 2.515 1.00 10.04 H new ATOM 0 HA GLU A 64 9.211 -8.565 4.311 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.858 -8.631 5.676 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.421 -9.575 6.019 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.634 -10.746 3.855 1.00 24.16 H new ATOM 0 HG3 GLU A 64 12.016 -9.756 3.429 1.00 24.16 H new ATOM 1035 N SER A 65 8.896 -5.999 4.908 1.00 6.85 N ATOM 1036 CA SER A 65 8.282 -4.900 5.661 1.00 6.90 C ATOM 1037 C SER A 65 6.818 -5.047 5.538 1.00 4.72 C ATOM 1038 O SER A 65 6.356 -5.618 4.589 1.00 3.91 O ATOM 1039 CB SER A 65 8.803 -3.580 5.022 1.00 7.28 C ATOM 1040 OG SER A 65 8.722 -2.534 5.946 1.00 10.56 O ATOM 0 H SER A 65 8.678 -5.976 3.912 1.00 6.85 H new ATOM 0 HA SER A 65 8.533 -4.899 6.722 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.835 -3.708 4.695 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.216 -3.339 4.136 1.00 7.28 H new ATOM 0 HG SER A 65 9.053 -1.708 5.535 1.00 10.56 H new ATOM 1046 N THR A 66 6.021 -4.515 6.535 1.00 4.48 N ATOM 1047 CA THR A 66 4.568 -4.617 6.611 1.00 3.80 C ATOM 1048 C THR A 66 3.943 -3.267 6.321 1.00 4.60 C ATOM 1049 O THR A 66 4.224 -2.221 6.978 1.00 5.33 O ATOM 1050 CB THR A 66 3.880 -5.109 7.850 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.555 -6.331 8.273 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.433 -5.422 7.633 1.00 3.40 C ATOM 0 H THR A 66 6.416 -3.993 7.317 1.00 4.48 H new ATOM 0 HA THR A 66 4.411 -5.411 5.880 1.00 3.80 H new ATOM 0 HB THR A 66 3.930 -4.318 8.599 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.128 -6.677 9.084 1.00 2.15 H new ATOM 0 HG21 THR A 66 1.993 -5.773 8.566 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.912 -4.524 7.301 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.339 -6.198 6.873 1.00 3.40 H new ATOM 1060 N LEU A 67 3.037 -3.288 5.379 1.00 4.17 N ATOM 1061 CA LEU A 67 2.191 -2.161 5.158 1.00 3.85 C ATOM 1062 C LEU A 67 0.740 -2.544 5.584 1.00 3.80 C ATOM 1063 O LEU A 67 0.277 -3.672 5.427 1.00 5.54 O ATOM 1064 CB LEU A 67 2.147 -1.603 3.756 1.00 7.18 C ATOM 1065 CG LEU A 67 3.481 -1.266 3.044 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.255 -0.760 1.612 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.310 -0.247 3.831 1.00 11.66 C ATOM 0 H LEU A 67 2.871 -4.078 4.755 1.00 4.17 H new ATOM 0 HA LEU A 67 2.630 -1.363 5.758 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.612 -2.319 3.132 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.548 -0.693 3.782 1.00 7.18 H new ATOM 0 HG LEU A 67 4.042 -2.199 2.995 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.216 -0.535 1.150 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.743 -1.528 1.031 1.00 8.12 H new ATOM 0 HD13 LEU A 67 2.645 0.143 1.637 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.236 -0.040 3.295 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.741 0.676 3.942 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.543 -0.651 4.816 1.00 11.66 H new ATOM 1079 N HIS A 68 0.018 -1.677 6.247 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.259 -1.791 6.732 1.00 4.17 C ATOM 1081 C HIS A 68 -2.197 -1.089 5.831 1.00 5.32 C ATOM 1082 O HIS A 68 -1.964 0.047 5.461 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.290 -1.254 8.152 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.241 -1.866 9.000 1.00 9.95 C ATOM 1085 ND1 HIS A 68 1.019 -1.405 9.039 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.268 -3.013 9.795 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.724 -2.205 9.892 1.00 14.75 C ATOM 1088 NE2 HIS A 68 1.005 -3.269 10.348 1.00 16.30 N ATOM 0 H HIS A 68 0.405 -0.760 6.469 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.575 -2.834 6.764 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.156 -0.172 8.134 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.269 -1.446 8.591 1.00 5.57 H new ATOM 0 HD1 HIS A 68 1.384 -0.603 8.525 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.144 -3.622 9.964 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.748 -2.014 10.177 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.298 -1.802 5.488 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.153 -1.347 4.492 1.00 3.97 C ATOM 1098 C LEU A 69 -5.497 -0.856 5.157 1.00 5.07 C ATOM 1099 O LEU A 69 -6.068 -1.474 6.062 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.419 -2.422 3.452 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.561 -2.280 2.334 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.384 -1.031 1.418 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.510 -3.568 1.451 1.00 9.96 C ATOM 0 H LEU A 69 -3.570 -2.687 5.916 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.680 -0.515 3.970 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.481 -2.580 2.920 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.633 -3.340 4.000 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.517 -2.156 2.842 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.191 -0.999 0.686 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.410 -0.127 2.026 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.427 -1.092 0.900 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.275 -3.509 0.676 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.528 -3.651 0.986 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.692 -4.444 2.074 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.957 0.375 4.848 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.234 0.907 5.338 1.00 6.26 C ATOM 1117 C VAL A 70 -8.096 1.371 4.152 1.00 9.22 C ATOM 1118 O VAL A 70 -7.562 2.016 3.249 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.954 2.061 6.223 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.259 2.718 6.669 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.086 1.611 7.425 1.00 8.54 C ATOM 0 H VAL A 70 -5.447 1.025 4.250 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.772 0.133 5.885 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.387 2.811 5.672 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.037 3.564 7.319 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.808 3.066 5.794 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.864 1.993 7.212 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.886 2.467 8.070 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.617 0.846 7.992 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.143 1.203 7.060 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.378 1.041 4.177 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.230 1.406 3.072 1.00 16.06 C ATOM 1133 C LEU A 71 -11.284 2.464 3.456 1.00 18.09 C ATOM 1134 O LEU A 71 -12.056 2.364 4.463 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.082 0.188 2.608 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.319 -1.113 2.311 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.227 -2.114 1.711 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.034 -0.912 1.466 1.00 19.57 C ATOM 0 H LEU A 71 -9.837 0.533 4.934 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.548 1.778 2.308 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.825 -0.021 3.378 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.627 0.476 1.709 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.962 -1.491 3.269 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.674 -3.030 1.506 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.041 -2.329 2.404 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.637 -1.722 0.780 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.553 -1.876 1.300 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.296 -0.467 0.506 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.349 -0.252 1.997 1.00 19.57 H new