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 22 THR OG1 : rot -49:sc= 0.289 USER MOD Set 1.2: A 25 ASN : amide:sc= 1.24 K(o=1.5,f=-6.2!) USER MOD Set 2.1: A 7 THR OG1 : rot 138:sc= 0.933 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.616 USER MOD Set 3.1: A 6 LYS NZ :NH3+ 156:sc= 1.17 (180deg=0) USER MOD Set 3.2: A 12 THR OG1 : rot 150:sc= 1.05 USER MOD Single : A 1 MET CE :methyl 140:sc= -0.48 (180deg=-1) USER MOD Single : A 1 MET N :NH3+ -173:sc= 2.32 (180deg=2.02) USER MOD Single : A 2 GLN : amide:sc= -0.0184 K(o=-0.018,f=-1.2) USER MOD Single : A 11 LYS NZ :NH3+ 167:sc= 1.22 (180deg=0.374) USER MOD Single : A 14 THR OG1 : rot -71:sc= 0.398 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -179:sc= 2.33 (180deg=2.33) USER MOD Single : A 29 LYS NZ :NH3+ 177:sc= 0.00277 (180deg=0.000953) USER MOD Single : A 31 GLN : amide:sc= -0.184 X(o=-0.18,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.95) USER MOD Single : A 41 GLN : amide:sc= 0.541 K(o=0.54,f=-1.7) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 55 THR OG1 : rot -87:sc= 0.868 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 30:sc= 0.283 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 96:sc= 1.22 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.0927 X(o=-0.093,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.167 -6.957 -5.460 1.00 9.67 N ATOM 2 CA MET A 1 11.267 -7.299 -4.028 1.00 10.38 C ATOM 3 C MET A 1 9.901 -7.580 -3.459 1.00 9.62 C ATOM 4 O MET A 1 8.879 -7.159 -4.004 1.00 9.62 O ATOM 5 CB MET A 1 12.034 -6.244 -3.209 1.00 13.77 C ATOM 6 CG MET A 1 11.292 -4.895 -2.969 1.00 16.29 C ATOM 7 SD MET A 1 12.140 -3.683 -1.969 1.00 17.17 S ATOM 8 CE MET A 1 10.671 -2.711 -1.543 1.00 16.11 C ATOM 0 H1 MET A 1 12.121 -6.882 -5.867 1.00 9.67 H new ATOM 0 H2 MET A 1 10.636 -7.700 -5.958 1.00 9.67 H new ATOM 0 H3 MET A 1 10.673 -6.048 -5.566 1.00 9.67 H new ATOM 0 HA MET A 1 11.861 -8.210 -3.952 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.284 -6.676 -2.240 1.00 13.77 H new ATOM 0 HB3 MET A 1 12.975 -6.033 -3.716 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.078 -4.447 -3.939 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.333 -5.113 -2.500 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.730 -2.401 -0.500 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.621 -1.829 -2.181 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.778 -3.318 -1.692 1.00 16.11 H new ATOM 20 N GLN A 2 9.912 -8.231 -2.310 1.00 9.27 N ATOM 21 CA GLN A 2 8.708 -8.620 -1.588 1.00 9.07 C ATOM 22 C GLN A 2 8.273 -7.630 -0.464 1.00 8.72 C ATOM 23 O GLN A 2 9.134 -7.313 0.348 1.00 8.22 O ATOM 24 CB GLN A 2 9.013 -9.969 -0.864 1.00 14.46 C ATOM 25 CG GLN A 2 7.691 -10.697 -0.503 1.00 17.01 C ATOM 26 CD GLN A 2 8.002 -12.186 -0.066 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.854 -12.478 0.750 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.206 -13.122 -0.629 1.00 19.49 N ATOM 0 H GLN A 2 10.773 -8.511 -1.841 1.00 9.27 H new ATOM 0 HA GLN A 2 7.909 -8.660 -2.329 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.623 -10.605 -1.506 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.592 -9.781 0.040 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.183 -10.170 0.305 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.017 -10.693 -1.360 1.00 17.01 H new ATOM 0 HE21 GLN A 2 6.499 -12.847 -1.311 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.312 -14.103 -0.372 1.00 19.49 H new ATOM 37 N ILE A 3 6.955 -7.247 -0.298 1.00 5.87 N ATOM 38 CA ILE A 3 6.384 -6.618 0.877 1.00 5.07 C ATOM 39 C ILE A 3 5.090 -7.245 1.248 1.00 4.01 C ATOM 40 O ILE A 3 4.546 -7.990 0.413 1.00 4.61 O ATOM 41 CB ILE A 3 6.219 -5.091 0.689 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.303 -4.773 -0.506 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.595 -4.398 0.633 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.023 -3.250 -0.576 1.00 10.83 C ATOM 0 H ILE A 3 6.262 -7.391 -1.032 1.00 5.87 H new ATOM 0 HA ILE A 3 7.086 -6.775 1.696 1.00 5.07 H new ATOM 0 HB ILE A 3 5.711 -4.675 1.559 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.772 -5.107 -1.432 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.364 -5.319 -0.409 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.457 -3.325 0.500 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.133 -4.582 1.563 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.169 -4.796 -0.204 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.374 -3.038 -1.426 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.534 -2.927 0.343 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.964 -2.712 -0.695 1.00 10.83 H new ATOM 56 N PHE A 4 4.701 -6.946 2.516 1.00 4.55 N ATOM 57 CA PHE A 4 3.448 -7.575 3.116 1.00 4.68 C ATOM 58 C PHE A 4 2.479 -6.408 3.390 1.00 5.30 C ATOM 59 O PHE A 4 2.806 -5.433 4.097 1.00 5.58 O ATOM 60 CB PHE A 4 3.774 -8.357 4.412 1.00 4.83 C ATOM 61 CG PHE A 4 4.619 -9.621 4.143 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.053 -10.687 3.432 1.00 6.69 C ATOM 63 CD2 PHE A 4 6.013 -9.634 4.352 1.00 8.34 C ATOM 64 CE1 PHE A 4 4.831 -11.752 3.064 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.807 -10.668 3.966 1.00 10.61 C ATOM 66 CZ PHE A 4 6.196 -11.806 3.364 1.00 8.90 C ATOM 0 H PHE A 4 5.197 -6.305 3.135 1.00 4.55 H new ATOM 0 HA PHE A 4 3.006 -8.303 2.435 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.311 -7.705 5.101 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.844 -8.643 4.903 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.004 -10.669 3.174 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.470 -8.786 4.840 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.378 -12.573 2.527 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.876 -10.628 4.112 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.775 -12.691 3.144 1.00 8.90 H new ATOM 76 N VAL A 5 1.216 -6.480 2.820 1.00 4.44 N ATOM 77 CA VAL A 5 0.156 -5.487 3.129 1.00 3.87 C ATOM 78 C VAL A 5 -0.926 -6.081 4.099 1.00 4.93 C ATOM 79 O VAL A 5 -1.577 -7.096 3.857 1.00 6.84 O ATOM 80 CB VAL A 5 -0.485 -5.005 1.810 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.609 -4.014 2.162 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.569 -4.204 1.005 1.00 9.13 C ATOM 0 H VAL A 5 0.932 -7.205 2.162 1.00 4.44 H new ATOM 0 HA VAL A 5 0.607 -4.638 3.643 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.853 -5.860 1.242 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.080 -3.657 1.246 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.354 -4.514 2.782 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.191 -3.168 2.708 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.127 -3.858 0.070 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.898 -3.345 1.590 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.424 -4.844 0.787 1.00 9.13 H new ATOM 92 N LYS A 6 -1.129 -5.462 5.291 1.00 6.04 N ATOM 93 CA LYS A 6 -1.927 -5.953 6.379 1.00 6.12 C ATOM 94 C LYS A 6 -3.195 -5.220 6.380 1.00 6.57 C ATOM 95 O LYS A 6 -3.254 -4.013 6.669 1.00 5.76 O ATOM 96 CB LYS A 6 -1.248 -5.754 7.737 1.00 7.45 C ATOM 97 CG LYS A 6 -0.034 -6.656 7.990 1.00 11.12 C ATOM 98 CD LYS A 6 -0.311 -8.139 8.120 1.00 14.54 C ATOM 99 CE LYS A 6 0.928 -9.007 8.477 1.00 18.84 C ATOM 100 NZ LYS A 6 0.634 -10.418 8.475 1.00 20.55 N ATOM 0 H LYS A 6 -0.704 -4.559 5.502 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.074 -7.024 6.236 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.933 -4.714 7.821 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.982 -5.929 8.523 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.675 -6.511 7.175 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.457 -6.319 8.903 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.072 -8.286 8.886 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.730 -8.499 7.181 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.727 -8.805 7.763 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.299 -8.718 9.460 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.510 -10.955 8.312 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.228 -10.689 9.393 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.048 -10.629 7.719 1.00 20.55 H new ATOM 114 N THR A 7 -4.280 -5.829 5.979 1.00 7.41 N ATOM 115 CA THR A 7 -5.636 -5.241 5.804 1.00 7.48 C ATOM 116 C THR A 7 -6.482 -5.098 7.035 1.00 8.75 C ATOM 117 O THR A 7 -6.368 -5.998 7.894 1.00 8.58 O ATOM 118 CB THR A 7 -6.611 -5.887 4.791 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.027 -7.235 5.100 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.914 -6.023 3.421 1.00 9.17 C ATOM 0 H THR A 7 -4.267 -6.821 5.742 1.00 7.41 H new ATOM 0 HA THR A 7 -5.261 -4.289 5.428 1.00 7.48 H new ATOM 0 HB THR A 7 -7.478 -5.227 4.812 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.985 -7.332 4.917 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.601 -6.478 2.707 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.620 -5.036 3.063 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.029 -6.651 3.524 1.00 9.17 H new ATOM 128 N LEU A 8 -7.376 -4.073 7.164 1.00 9.84 N ATOM 129 CA LEU A 8 -8.250 -3.865 8.324 1.00 14.15 C ATOM 130 C LEU A 8 -9.565 -4.697 7.975 1.00 17.37 C ATOM 131 O LEU A 8 -10.589 -4.639 8.636 1.00 17.01 O ATOM 132 CB LEU A 8 -8.505 -2.412 8.618 1.00 16.63 C ATOM 133 CG LEU A 8 -9.066 -2.172 10.025 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.069 -2.237 11.192 1.00 19.31 C ATOM 135 CD2 LEU A 8 -9.749 -0.755 10.116 1.00 18.59 C ATOM 0 H LEU A 8 -7.499 -3.363 6.442 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.795 -4.210 9.253 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -7.574 -1.856 8.505 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.205 -2.016 7.882 1.00 16.63 H new ATOM 0 HG LEU A 8 -9.758 -3.006 10.144 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -8.593 -2.050 12.129 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -7.610 -3.225 11.224 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -7.295 -1.482 11.052 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -10.141 -0.604 11.122 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.014 0.018 9.893 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -10.566 -0.698 9.396 1.00 18.59 H new ATOM 147 N THR A 9 -9.478 -5.621 7.005 1.00 18.33 N ATOM 148 CA THR A 9 -10.416 -6.713 6.833 1.00 19.24 C ATOM 149 C THR A 9 -9.874 -8.044 7.344 1.00 19.48 C ATOM 150 O THR A 9 -10.343 -9.179 7.039 1.00 23.14 O ATOM 151 CB THR A 9 -10.865 -6.934 5.402 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.873 -7.349 4.448 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.462 -5.613 4.892 1.00 19.70 C ATOM 0 H THR A 9 -8.732 -5.619 6.309 1.00 18.33 H new ATOM 0 HA THR A 9 -11.272 -6.392 7.427 1.00 19.24 H new ATOM 0 HB THR A 9 -11.562 -7.770 5.462 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.291 -7.457 3.568 1.00 20.24 H new ATOM 0 HG21 THR A 9 -11.796 -5.738 3.862 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.310 -5.332 5.517 1.00 19.70 H new ATOM 0 HG23 THR A 9 -10.704 -4.831 4.935 1.00 19.70 H new ATOM 161 N GLY A 10 -8.658 -8.008 8.054 1.00 19.43 N ATOM 162 CA GLY A 10 -8.109 -9.170 8.746 1.00 18.74 C ATOM 163 C GLY A 10 -7.250 -10.121 7.914 1.00 17.62 C ATOM 164 O GLY A 10 -7.114 -11.305 8.275 1.00 19.74 O ATOM 0 H GLY A 10 -8.080 -7.171 8.133 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -7.509 -8.815 9.584 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -8.938 -9.739 9.166 1.00 18.74 H new ATOM 168 N LYS A 11 -6.570 -9.653 6.818 1.00 13.56 N ATOM 169 CA LYS A 11 -5.890 -10.604 5.914 1.00 11.91 C ATOM 170 C LYS A 11 -4.559 -10.033 5.447 1.00 10.18 C ATOM 171 O LYS A 11 -4.439 -8.830 5.326 1.00 9.10 O ATOM 172 CB LYS A 11 -6.834 -10.753 4.650 1.00 13.43 C ATOM 173 CG LYS A 11 -6.239 -11.443 3.470 1.00 16.69 C ATOM 174 CD LYS A 11 -7.156 -11.597 2.217 1.00 17.92 C ATOM 175 CE LYS A 11 -6.467 -12.386 1.064 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.454 -12.510 -0.059 1.00 21.93 N ATOM 0 H LYS A 11 -6.487 -8.670 6.559 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.704 -11.552 6.419 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.729 -11.297 4.951 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -7.155 -9.758 4.341 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.343 -10.898 3.172 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.918 -12.437 3.782 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.075 -12.109 2.504 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.441 -10.609 1.856 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.570 -11.866 0.728 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.155 -13.372 1.409 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -6.964 -12.832 -0.918 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.189 -13.199 0.199 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.894 -11.585 -0.238 1.00 21.93 H new ATOM 190 N THR A 12 -3.597 -10.916 5.081 1.00 9.63 N ATOM 191 CA THR A 12 -2.287 -10.474 4.533 1.00 9.85 C ATOM 192 C THR A 12 -2.368 -10.619 3.037 1.00 11.66 C ATOM 193 O THR A 12 -2.858 -11.573 2.475 1.00 12.33 O ATOM 194 CB THR A 12 -1.108 -11.267 5.077 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.158 -11.309 6.509 1.00 10.91 O ATOM 196 CG2 THR A 12 0.358 -10.713 4.823 1.00 9.63 C ATOM 0 H THR A 12 -3.700 -11.928 5.154 1.00 9.63 H new ATOM 0 HA THR A 12 -2.107 -9.442 4.835 1.00 9.85 H new ATOM 0 HB THR A 12 -1.235 -12.206 4.539 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.751 -12.142 6.826 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.085 -11.389 5.272 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.540 -10.644 3.751 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.456 -9.725 5.272 1.00 9.63 H new ATOM 204 N ILE A 13 -1.729 -9.679 2.374 1.00 10.42 N ATOM 205 CA ILE A 13 -1.590 -9.666 0.961 1.00 11.84 C ATOM 206 C ILE A 13 -0.119 -9.676 0.680 1.00 10.55 C ATOM 207 O ILE A 13 0.519 -8.809 1.280 1.00 11.92 O ATOM 208 CB ILE A 13 -2.228 -8.436 0.224 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.587 -8.048 0.853 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.331 -8.669 -1.310 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.189 -6.750 0.300 1.00 16.46 C ATOM 0 H ILE A 13 -1.283 -8.884 2.832 1.00 10.42 H new ATOM 0 HA ILE A 13 -2.129 -10.533 0.579 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.559 -7.587 0.361 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.295 -8.861 0.691 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.460 -7.946 1.931 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.778 -7.794 -1.782 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.335 -8.834 -1.721 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.953 -9.543 -1.504 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.140 -6.551 0.794 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.504 -5.923 0.486 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.352 -6.853 -0.773 1.00 16.46 H new ATOM 223 N THR A 14 0.414 -10.624 -0.090 1.00 9.39 N ATOM 224 CA THR A 14 1.853 -10.570 -0.413 1.00 9.63 C ATOM 225 C THR A 14 2.061 -9.935 -1.803 1.00 11.20 C ATOM 226 O THR A 14 1.309 -10.239 -2.753 1.00 11.63 O ATOM 227 CB THR A 14 2.526 -11.972 -0.394 1.00 10.38 C ATOM 228 OG1 THR A 14 2.407 -12.515 0.921 1.00 16.30 O ATOM 229 CG2 THR A 14 4.028 -11.931 -0.831 1.00 11.66 C ATOM 0 H THR A 14 -0.097 -11.411 -0.491 1.00 9.39 H new ATOM 0 HA THR A 14 2.323 -9.963 0.360 1.00 9.63 H new ATOM 0 HB THR A 14 2.014 -12.603 -1.120 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.995 -12.024 1.532 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.444 -12.938 -0.798 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.101 -11.541 -1.846 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.587 -11.285 -0.153 1.00 11.66 H new ATOM 237 N LEU A 15 3.014 -8.970 -1.953 1.00 8.29 N ATOM 238 CA LEU A 15 3.172 -8.142 -3.127 1.00 9.03 C ATOM 239 C LEU A 15 4.567 -8.133 -3.561 1.00 8.59 C ATOM 240 O LEU A 15 5.531 -8.264 -2.764 1.00 7.79 O ATOM 241 CB LEU A 15 2.799 -6.631 -2.873 1.00 11.08 C ATOM 242 CG LEU A 15 1.307 -6.360 -2.562 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.987 -4.880 -2.506 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.383 -7.045 -3.628 1.00 15.27 C ATOM 0 H LEU A 15 3.698 -8.762 -1.226 1.00 8.29 H new ATOM 0 HA LEU A 15 2.502 -8.573 -3.871 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.399 -6.261 -2.042 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.081 -6.052 -3.752 1.00 11.08 H new ATOM 0 HG LEU A 15 1.116 -6.786 -1.577 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.072 -4.745 -2.285 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.584 -4.408 -1.726 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.218 -4.421 -3.467 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.661 -6.841 -3.389 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.613 -6.649 -4.617 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.554 -8.122 -3.619 1.00 15.27 H new ATOM 256 N GLU A 16 4.825 -8.011 -4.852 1.00 11.04 N ATOM 257 CA GLU A 16 6.034 -7.892 -5.589 1.00 11.50 C ATOM 258 C GLU A 16 6.144 -6.544 -6.214 1.00 10.13 C ATOM 259 O GLU A 16 5.367 -6.201 -7.077 1.00 9.83 O ATOM 260 CB GLU A 16 6.115 -9.018 -6.646 1.00 17.22 C ATOM 261 CG GLU A 16 7.471 -8.973 -7.468 1.00 23.33 C ATOM 262 CD GLU A 16 8.683 -9.481 -6.697 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.648 -10.520 -5.996 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.697 -8.792 -6.761 1.00 28.90 O ATOM 0 H GLU A 16 4.037 -7.992 -5.500 1.00 11.04 H new ATOM 0 HA GLU A 16 6.878 -8.000 -4.908 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.024 -9.985 -6.152 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.273 -8.931 -7.333 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.354 -9.568 -8.374 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.658 -7.947 -7.783 1.00 23.33 H new ATOM 271 N VAL A 17 7.104 -5.755 -5.769 1.00 8.99 N ATOM 272 CA VAL A 17 7.278 -4.345 -5.996 1.00 8.85 C ATOM 273 C VAL A 17 8.771 -4.079 -6.206 1.00 8.04 C ATOM 274 O VAL A 17 9.643 -4.937 -6.088 1.00 8.99 O ATOM 275 CB VAL A 17 6.816 -3.482 -4.746 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.340 -3.838 -4.393 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.722 -3.692 -3.537 1.00 10.54 C ATOM 0 H VAL A 17 7.851 -6.129 -5.183 1.00 8.99 H new ATOM 0 HA VAL A 17 6.676 -4.064 -6.860 1.00 8.85 H new ATOM 0 HB VAL A 17 6.888 -2.428 -5.015 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.019 -3.248 -3.535 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.698 -3.617 -5.246 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.269 -4.898 -4.151 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.367 -3.082 -2.706 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.706 -4.743 -3.248 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.741 -3.402 -3.791 1.00 10.54 H new ATOM 287 N GLU A 18 9.082 -2.793 -6.452 1.00 7.29 N ATOM 288 CA GLU A 18 10.460 -2.350 -6.603 1.00 7.08 C ATOM 289 C GLU A 18 10.593 -1.090 -5.807 1.00 6.45 C ATOM 290 O GLU A 18 9.628 -0.407 -5.496 1.00 5.28 O ATOM 291 CB GLU A 18 10.913 -2.152 -8.091 1.00 10.28 C ATOM 292 CG GLU A 18 10.773 -3.434 -8.866 1.00 12.65 C ATOM 293 CD GLU A 18 11.370 -3.302 -10.266 1.00 14.15 C ATOM 294 OE1 GLU A 18 10.732 -2.728 -11.127 1.00 14.33 O ATOM 295 OE2 GLU A 18 12.490 -3.846 -10.460 1.00 18.17 O ATOM 0 H GLU A 18 8.390 -2.050 -6.549 1.00 7.29 H new ATOM 0 HA GLU A 18 11.128 -3.129 -6.235 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.312 -1.372 -8.558 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.950 -1.816 -8.119 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.271 -4.242 -8.330 1.00 12.65 H new ATOM 0 HG3 GLU A 18 9.719 -3.703 -8.941 1.00 12.65 H new ATOM 302 N PRO A 19 11.744 -0.651 -5.320 1.00 7.24 N ATOM 303 CA PRO A 19 11.874 0.625 -4.498 1.00 7.07 C ATOM 304 C PRO A 19 11.316 1.829 -5.226 1.00 6.65 C ATOM 305 O PRO A 19 10.961 2.853 -4.608 1.00 6.37 O ATOM 306 CB PRO A 19 13.366 0.816 -4.322 1.00 7.61 C ATOM 307 CG PRO A 19 13.928 -0.616 -4.342 1.00 8.16 C ATOM 308 CD PRO A 19 13.025 -1.353 -5.315 1.00 7.49 C ATOM 0 HA PRO A 19 11.324 0.538 -3.561 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.788 1.422 -5.124 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.596 1.322 -3.385 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.967 -0.632 -4.671 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.901 -1.069 -3.351 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.462 -1.366 -6.313 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.895 -2.391 -5.010 1.00 7.49 H new ATOM 316 N SER A 20 11.269 1.758 -6.552 1.00 6.80 N ATOM 317 CA SER A 20 10.886 2.853 -7.456 1.00 6.28 C ATOM 318 C SER A 20 9.390 2.813 -7.762 1.00 8.45 C ATOM 319 O SER A 20 8.906 3.735 -8.366 1.00 7.26 O ATOM 320 CB SER A 20 11.531 2.822 -8.865 1.00 8.57 C ATOM 321 OG SER A 20 11.528 1.525 -9.487 1.00 11.13 O ATOM 0 H SER A 20 11.506 0.902 -7.054 1.00 6.80 H new ATOM 0 HA SER A 20 11.223 3.732 -6.906 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.001 3.523 -9.510 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.560 3.174 -8.789 1.00 8.57 H new ATOM 0 HG SER A 20 11.948 1.585 -10.370 1.00 11.13 H new ATOM 327 N ASP A 21 8.667 1.816 -7.262 1.00 7.50 N ATOM 328 CA ASP A 21 7.194 1.804 -7.459 1.00 7.70 C ATOM 329 C ASP A 21 6.559 2.815 -6.535 1.00 7.08 C ATOM 330 O ASP A 21 6.999 2.976 -5.356 1.00 8.11 O ATOM 331 CB ASP A 21 6.632 0.304 -7.167 1.00 11.00 C ATOM 332 CG ASP A 21 7.026 -0.807 -8.115 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.645 -0.588 -9.191 1.00 14.36 O ATOM 334 OD2 ASP A 21 6.615 -2.002 -7.929 1.00 18.03 O ATOM 0 H ASP A 21 9.044 1.028 -6.735 1.00 7.50 H new ATOM 0 HA ASP A 21 6.944 2.074 -8.485 1.00 7.70 H new ATOM 0 HB2 ASP A 21 6.955 0.017 -6.166 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.543 0.355 -7.148 1.00 11.00 H new ATOM 339 N THR A 22 5.570 3.591 -7.073 1.00 5.37 N ATOM 340 CA THR A 22 4.850 4.515 -6.303 1.00 6.01 C ATOM 341 C THR A 22 3.944 3.732 -5.326 1.00 8.01 C ATOM 342 O THR A 22 3.538 2.603 -5.590 1.00 8.11 O ATOM 343 CB THR A 22 4.081 5.663 -6.952 1.00 8.92 C ATOM 344 OG1 THR A 22 3.166 5.259 -7.946 1.00 10.22 O ATOM 345 CG2 THR A 22 5.057 6.666 -7.649 1.00 9.65 C ATOM 0 H THR A 22 5.290 3.554 -8.053 1.00 5.37 H new ATOM 0 HA THR A 22 5.647 5.088 -5.829 1.00 6.01 H new ATOM 0 HB THR A 22 3.535 6.116 -6.125 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.610 4.648 -8.570 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.484 7.474 -8.104 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.744 7.079 -6.910 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.624 6.145 -8.420 1.00 9.65 H new ATOM 353 N ILE A 23 3.531 4.338 -4.174 1.00 8.32 N ATOM 354 CA ILE A 23 2.428 3.933 -3.345 1.00 9.92 C ATOM 355 C ILE A 23 1.100 3.753 -4.155 1.00 10.01 C ATOM 356 O ILE A 23 0.299 2.889 -3.896 1.00 8.71 O ATOM 357 CB ILE A 23 2.185 4.826 -2.159 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.477 5.024 -1.377 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.081 4.371 -1.274 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.193 3.774 -0.898 1.00 12.30 C ATOM 0 H ILE A 23 4.005 5.163 -3.807 1.00 8.32 H new ATOM 0 HA ILE A 23 2.737 2.963 -2.955 1.00 9.92 H new ATOM 0 HB ILE A 23 1.853 5.784 -2.558 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.167 5.591 -2.002 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.255 5.641 -0.507 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.970 5.068 -0.443 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.152 4.332 -1.842 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.311 3.378 -0.886 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.096 4.057 -0.356 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.536 3.209 -0.237 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.462 3.158 -1.756 1.00 12.30 H new ATOM 372 N GLU A 24 0.878 4.605 -5.159 1.00 9.54 N ATOM 373 CA GLU A 24 -0.147 4.347 -6.160 1.00 11.81 C ATOM 374 C GLU A 24 0.027 3.099 -7.088 1.00 11.14 C ATOM 375 O GLU A 24 -0.875 2.290 -7.296 1.00 10.62 O ATOM 376 CB GLU A 24 -0.192 5.606 -7.126 1.00 19.24 C ATOM 377 CG GLU A 24 -1.323 5.442 -8.192 1.00 27.76 C ATOM 378 CD GLU A 24 -1.543 6.656 -9.044 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.624 7.303 -9.621 1.00 36.51 O ATOM 380 OE2 GLU A 24 -2.755 6.979 -9.242 1.00 34.80 O ATOM 0 H GLU A 24 1.394 5.474 -5.296 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.045 4.150 -5.574 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.362 6.512 -6.544 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.770 5.723 -7.624 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.079 4.598 -8.837 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.255 5.195 -7.683 1.00 27.76 H new ATOM 387 N ASN A 25 1.252 2.788 -7.535 1.00 9.43 N ATOM 388 CA ASN A 25 1.587 1.510 -8.200 1.00 10.96 C ATOM 389 C ASN A 25 1.328 0.208 -7.342 1.00 9.68 C ATOM 390 O ASN A 25 0.738 -0.744 -7.816 1.00 9.33 O ATOM 391 CB ASN A 25 3.084 1.309 -8.661 1.00 16.78 C ATOM 392 CG ASN A 25 3.418 2.402 -9.714 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.442 3.062 -9.547 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.633 2.504 -10.816 1.00 24.70 N ATOM 0 H ASN A 25 2.049 3.419 -7.447 1.00 9.43 H new ATOM 0 HA ASN A 25 0.911 1.615 -9.049 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.758 1.384 -7.808 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.220 0.315 -9.088 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.882 3.155 -11.561 1.00 24.70 H new ATOM 0 HD22 ASN A 25 1.794 1.930 -10.899 1.00 24.70 H new ATOM 401 N VAL A 26 1.704 0.315 -6.012 1.00 6.52 N ATOM 402 CA VAL A 26 1.377 -0.660 -4.938 1.00 5.53 C ATOM 403 C VAL A 26 -0.045 -1.071 -4.756 1.00 4.42 C ATOM 404 O VAL A 26 -0.481 -2.204 -4.678 1.00 3.40 O ATOM 405 CB VAL A 26 1.917 -0.190 -3.597 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.563 -1.230 -2.474 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.447 -0.206 -3.787 1.00 8.12 C ATOM 0 H VAL A 26 2.253 1.103 -5.669 1.00 6.52 H new ATOM 0 HA VAL A 26 1.871 -1.559 -5.306 1.00 5.53 H new ATOM 0 HB VAL A 26 1.510 0.780 -3.310 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.955 -0.882 -1.519 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.480 -1.336 -2.405 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.007 -2.195 -2.718 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.931 0.120 -2.867 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.773 -1.217 -4.030 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.720 0.468 -4.599 1.00 8.12 H new ATOM 417 N LYS A 27 -0.966 -0.070 -4.865 1.00 2.64 N ATOM 418 CA LYS A 27 -2.413 -0.244 -4.879 1.00 4.14 C ATOM 419 C LYS A 27 -2.939 -0.968 -6.092 1.00 5.58 C ATOM 420 O LYS A 27 -3.975 -1.643 -6.062 1.00 4.11 O ATOM 421 CB LYS A 27 -3.075 1.107 -4.752 1.00 3.97 C ATOM 422 CG LYS A 27 -2.767 1.855 -3.406 1.00 7.45 C ATOM 423 CD LYS A 27 -3.421 3.225 -3.141 1.00 9.02 C ATOM 424 CE LYS A 27 -2.851 3.813 -1.863 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.720 4.976 -1.572 1.00 15.47 N ATOM 0 H LYS A 27 -0.690 0.909 -4.947 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.658 -0.882 -4.030 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.755 1.735 -5.584 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.154 0.980 -4.845 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.052 1.192 -2.589 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.687 1.990 -3.345 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.236 3.897 -3.979 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.502 3.114 -3.054 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.871 3.088 -1.049 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.812 4.116 -1.994 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.385 5.453 -0.710 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.688 5.642 -2.371 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.698 4.652 -1.430 1.00 15.47 H new ATOM 439 N ALA A 28 -2.287 -0.821 -7.261 1.00 6.61 N ATOM 440 CA ALA A 28 -2.650 -1.431 -8.478 1.00 7.74 C ATOM 441 C ALA A 28 -2.506 -2.939 -8.424 1.00 9.17 C ATOM 442 O ALA A 28 -3.387 -3.685 -8.900 1.00 11.45 O ATOM 443 CB ALA A 28 -1.874 -0.823 -9.669 1.00 7.68 C ATOM 0 H ALA A 28 -1.456 -0.236 -7.347 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.708 -1.222 -8.638 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.179 -1.317 -10.592 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.091 0.243 -9.739 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.804 -0.966 -9.517 1.00 7.68 H new ATOM 449 N LYS A 29 -1.478 -3.441 -7.785 1.00 8.96 N ATOM 450 CA LYS A 29 -1.238 -4.829 -7.498 1.00 7.90 C ATOM 451 C LYS A 29 -2.325 -5.449 -6.569 1.00 6.92 C ATOM 452 O LYS A 29 -2.820 -6.554 -6.604 1.00 6.87 O ATOM 453 CB LYS A 29 0.173 -4.895 -6.882 1.00 10.28 C ATOM 454 CG LYS A 29 1.263 -4.347 -7.853 1.00 14.94 C ATOM 455 CD LYS A 29 2.667 -4.426 -7.158 1.00 19.69 C ATOM 456 CE LYS A 29 3.734 -3.822 -8.087 1.00 22.63 C ATOM 457 NZ LYS A 29 4.002 -4.510 -9.314 1.00 24.98 N ATOM 0 H LYS A 29 -0.733 -2.843 -7.426 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.296 -5.428 -8.407 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.191 -4.320 -5.956 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.406 -5.927 -6.621 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.269 -4.927 -8.776 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.038 -3.316 -8.126 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.647 -3.887 -6.211 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.914 -5.463 -6.929 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.432 -2.803 -8.330 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.667 -3.753 -7.528 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.700 -3.974 -9.867 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.378 -5.457 -9.106 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.122 -4.600 -9.861 1.00 24.98 H new ATOM 471 N ILE A 30 -2.744 -4.615 -5.627 1.00 4.57 N ATOM 472 CA ILE A 30 -3.759 -4.995 -4.677 1.00 5.58 C ATOM 473 C ILE A 30 -5.159 -5.020 -5.344 1.00 7.26 C ATOM 474 O ILE A 30 -5.885 -6.011 -5.071 1.00 9.46 O ATOM 475 CB ILE A 30 -3.837 -4.185 -3.441 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.476 -4.268 -2.738 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.967 -4.614 -2.452 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.396 -3.245 -1.633 1.00 2.00 C ATOM 0 H ILE A 30 -2.389 -3.666 -5.507 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.445 -5.989 -4.359 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.088 -3.167 -3.739 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.331 -5.268 -2.329 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.676 -4.099 -3.458 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.949 -3.966 -1.576 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.935 -4.529 -2.946 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.807 -5.647 -2.143 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.425 -3.315 -1.142 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.520 -2.246 -2.052 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.185 -3.433 -0.905 1.00 2.00 H new ATOM 490 N GLN A 31 -5.510 -4.058 -6.277 1.00 7.06 N ATOM 491 CA GLN A 31 -6.721 -4.257 -7.192 1.00 8.67 C ATOM 492 C GLN A 31 -6.768 -5.532 -7.926 1.00 10.90 C ATOM 493 O GLN A 31 -7.705 -6.303 -7.946 1.00 9.63 O ATOM 494 CB GLN A 31 -6.866 -3.086 -8.180 1.00 9.12 C ATOM 495 CG GLN A 31 -8.153 -3.099 -9.050 1.00 10.76 C ATOM 496 CD GLN A 31 -8.292 -1.810 -9.858 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.334 -1.154 -9.962 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.193 -1.436 -10.565 1.00 14.76 N ATOM 0 H GLN A 31 -5.007 -3.182 -6.417 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.565 -4.288 -6.503 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.839 -2.153 -7.617 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.001 -3.084 -8.843 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.128 -3.953 -9.726 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -9.026 -3.225 -8.409 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.329 -1.972 -10.485 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.233 -0.620 -11.175 1.00 14.76 H new ATOM 507 N ASP A 32 -5.661 -5.900 -8.550 1.00 10.93 N ATOM 508 CA ASP A 32 -5.354 -7.132 -9.285 1.00 14.01 C ATOM 509 C ASP A 32 -5.569 -8.404 -8.431 1.00 14.04 C ATOM 510 O ASP A 32 -6.192 -9.378 -8.895 1.00 13.39 O ATOM 511 CB ASP A 32 -3.977 -7.127 -9.930 1.00 18.01 C ATOM 512 CG ASP A 32 -3.866 -8.201 -11.002 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.722 -8.333 -11.911 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.760 -8.833 -10.973 1.00 26.29 O ATOM 0 H ASP A 32 -4.857 -5.273 -8.558 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.077 -7.159 -10.100 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.783 -6.149 -10.370 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.215 -7.291 -9.168 1.00 18.01 H new ATOM 519 N LYS A 33 -5.160 -8.337 -7.104 1.00 14.22 N ATOM 520 CA LYS A 33 -5.402 -9.364 -6.087 1.00 14.00 C ATOM 521 C LYS A 33 -6.794 -9.364 -5.465 1.00 12.37 C ATOM 522 O LYS A 33 -7.579 -10.278 -5.702 1.00 12.17 O ATOM 523 CB LYS A 33 -4.339 -9.258 -4.961 1.00 18.62 C ATOM 524 CG LYS A 33 -2.899 -9.485 -5.376 1.00 24.00 C ATOM 525 CD LYS A 33 -2.519 -10.991 -5.602 1.00 27.61 C ATOM 526 CE LYS A 33 -1.093 -11.186 -6.082 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.741 -12.574 -6.385 1.00 30.06 N ATOM 0 H LYS A 33 -4.644 -7.537 -6.738 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.325 -10.308 -6.626 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.414 -8.268 -4.511 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.590 -9.981 -4.184 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.707 -8.933 -6.296 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.243 -9.068 -4.611 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.659 -11.537 -4.669 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.203 -11.425 -6.331 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.937 -10.581 -6.975 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.411 -10.809 -5.319 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.247 -12.619 -6.705 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.855 -13.156 -5.530 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.365 -12.935 -7.135 1.00 30.06 H new ATOM 541 N GLU A 34 -7.167 -8.292 -4.746 1.00 10.11 N ATOM 542 CA GLU A 34 -8.342 -8.230 -3.888 1.00 10.07 C ATOM 543 C GLU A 34 -9.540 -7.467 -4.502 1.00 9.32 C ATOM 544 O GLU A 34 -10.606 -7.423 -3.901 1.00 11.61 O ATOM 545 CB GLU A 34 -7.941 -7.629 -2.459 1.00 14.77 C ATOM 546 CG GLU A 34 -6.763 -8.318 -1.727 1.00 18.75 C ATOM 547 CD GLU A 34 -7.023 -9.736 -1.574 1.00 22.28 C ATOM 548 OE1 GLU A 34 -7.954 -10.068 -0.796 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.434 -10.618 -2.243 1.00 25.19 O ATOM 0 H GLU A 34 -6.636 -7.421 -4.752 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.693 -9.255 -3.772 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.693 -6.576 -2.589 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.817 -7.673 -1.812 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.841 -8.169 -2.289 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.617 -7.861 -0.748 1.00 18.75 H new ATOM 556 N GLY A 35 -9.384 -6.806 -5.664 1.00 7.22 N ATOM 557 CA GLY A 35 -10.464 -6.086 -6.315 1.00 6.29 C ATOM 558 C GLY A 35 -11.003 -4.862 -5.525 1.00 6.93 C ATOM 559 O GLY A 35 -12.222 -4.713 -5.255 1.00 7.41 O ATOM 0 H GLY A 35 -8.499 -6.764 -6.169 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.118 -5.746 -7.291 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.288 -6.778 -6.492 1.00 6.29 H new ATOM 563 N ILE A 36 -10.108 -4.070 -4.952 1.00 5.86 N ATOM 564 CA ILE A 36 -10.552 -2.871 -4.204 1.00 6.07 C ATOM 565 C ILE A 36 -9.907 -1.678 -4.980 1.00 6.36 C ATOM 566 O ILE A 36 -8.734 -1.707 -5.402 1.00 6.18 O ATOM 567 CB ILE A 36 -9.917 -2.793 -2.790 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.226 -4.059 -1.994 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.363 -1.461 -2.070 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.382 -4.190 -0.691 1.00 9.49 C ATOM 0 H ILE A 36 -9.099 -4.216 -4.980 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.638 -2.875 -4.116 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.831 -2.750 -2.871 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.285 -4.067 -1.735 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.045 -4.929 -2.625 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.913 -1.415 -1.078 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.036 -0.603 -2.657 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.449 -1.444 -1.976 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.651 -5.111 -0.174 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.322 -4.213 -0.945 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.581 -3.338 -0.041 1.00 9.49 H new ATOM 582 N PRO A 37 -10.696 -0.619 -5.182 1.00 8.65 N ATOM 583 CA PRO A 37 -10.233 0.533 -5.914 1.00 9.18 C ATOM 584 C PRO A 37 -8.989 1.259 -5.480 1.00 9.85 C ATOM 585 O PRO A 37 -8.985 1.632 -4.317 1.00 8.51 O ATOM 586 CB PRO A 37 -11.448 1.530 -5.955 1.00 11.42 C ATOM 587 CG PRO A 37 -12.560 0.491 -6.042 1.00 9.27 C ATOM 588 CD PRO A 37 -12.162 -0.509 -4.998 1.00 8.33 C ATOM 0 HA PRO A 37 -9.900 0.138 -6.874 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.517 2.156 -5.065 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.422 2.200 -6.814 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.537 0.926 -5.834 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.616 0.041 -7.033 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.418 -0.168 -3.995 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.660 -1.467 -5.146 1.00 8.33 H new ATOM 596 N PRO A 38 -7.982 1.586 -6.276 1.00 8.71 N ATOM 597 CA PRO A 38 -6.835 2.389 -5.908 1.00 9.08 C ATOM 598 C PRO A 38 -7.194 3.760 -5.319 1.00 9.28 C ATOM 599 O PRO A 38 -6.381 4.265 -4.540 1.00 6.50 O ATOM 600 CB PRO A 38 -6.038 2.544 -7.247 1.00 10.31 C ATOM 601 CG PRO A 38 -6.181 1.129 -7.902 1.00 10.81 C ATOM 602 CD PRO A 38 -7.627 0.753 -7.535 1.00 12.00 C ATOM 0 HA PRO A 38 -6.267 1.908 -5.111 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.458 3.327 -7.879 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.994 2.804 -7.069 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.029 1.161 -8.981 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.460 0.418 -7.499 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.308 0.978 -8.356 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.713 -0.315 -7.333 1.00 12.00 H new ATOM 610 N ASP A 39 -8.347 4.420 -5.636 1.00 11.20 N ATOM 611 CA ASP A 39 -8.777 5.663 -4.993 1.00 14.96 C ATOM 612 C ASP A 39 -9.225 5.441 -3.582 1.00 13.99 C ATOM 613 O ASP A 39 -8.942 6.258 -2.681 1.00 13.75 O ATOM 614 CB ASP A 39 -9.842 6.280 -5.924 1.00 24.16 C ATOM 615 CG ASP A 39 -9.928 7.807 -5.793 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.012 8.564 -6.283 1.00 35.55 O ATOM 617 OD2 ASP A 39 -10.923 8.312 -5.262 1.00 34.22 O ATOM 0 H ASP A 39 -8.995 4.089 -6.351 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.955 6.369 -4.875 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -9.610 6.020 -6.957 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.815 5.844 -5.696 1.00 24.16 H new ATOM 622 N GLN A 40 -9.863 4.297 -3.338 1.00 11.60 N ATOM 623 CA GLN A 40 -10.528 3.966 -2.098 1.00 10.76 C ATOM 624 C GLN A 40 -9.549 3.489 -1.016 1.00 8.01 C ATOM 625 O GLN A 40 -9.762 3.843 0.186 1.00 8.96 O ATOM 626 CB GLN A 40 -11.688 2.834 -2.304 1.00 11.14 C ATOM 627 CG GLN A 40 -12.482 2.551 -0.988 1.00 14.85 C ATOM 628 CD GLN A 40 -13.568 1.523 -1.194 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.360 0.423 -1.676 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.778 1.817 -0.719 1.00 18.16 N ATOM 0 H GLN A 40 -9.928 3.552 -4.032 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.992 4.894 -1.764 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.380 3.163 -3.079 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.231 1.909 -2.656 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -11.794 2.203 -0.217 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.925 3.479 -0.625 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.958 2.736 -0.315 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.524 1.123 -0.760 1.00 18.16 H new ATOM 639 N GLN A 41 -8.630 2.666 -1.425 1.00 6.52 N ATOM 640 CA GLN A 41 -7.463 2.160 -0.730 1.00 3.87 C ATOM 641 C GLN A 41 -6.611 3.295 -0.129 1.00 4.79 C ATOM 642 O GLN A 41 -6.324 4.289 -0.770 1.00 6.34 O ATOM 643 CB GLN A 41 -6.557 1.404 -1.791 1.00 4.20 C ATOM 644 CG GLN A 41 -7.050 0.018 -2.132 1.00 3.20 C ATOM 645 CD GLN A 41 -6.022 -0.810 -2.739 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.991 -1.126 -2.132 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.236 -1.135 -4.032 1.00 7.13 N ATOM 0 H GLN A 41 -8.679 2.281 -2.368 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.802 1.511 0.077 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.509 1.998 -2.704 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.541 1.333 -1.403 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.413 -0.467 -1.226 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.897 0.096 -2.813 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.102 -0.853 -4.492 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.532 -1.662 -4.549 1.00 7.13 H new ATOM 656 N ARG A 42 -6.309 3.151 1.185 1.00 5.73 N ATOM 657 CA ARG A 42 -5.235 3.924 1.876 1.00 6.97 C ATOM 658 C ARG A 42 -4.151 3.005 2.370 1.00 7.15 C ATOM 659 O ARG A 42 -4.443 1.957 2.954 1.00 7.33 O ATOM 660 CB ARG A 42 -5.766 4.877 3.015 1.00 13.23 C ATOM 661 CG ARG A 42 -6.022 6.334 2.480 1.00 21.27 C ATOM 662 CD ARG A 42 -6.373 7.380 3.599 1.00 26.14 C ATOM 663 NE ARG A 42 -6.923 8.590 2.924 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.672 9.558 3.484 1.00 34.32 C ATOM 665 NH1 ARG A 42 -7.920 9.573 4.804 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.257 10.412 2.606 1.00 36.39 N ATOM 0 H ARG A 42 -6.799 2.499 1.798 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.808 4.592 1.128 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.691 4.472 3.427 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.042 4.910 3.829 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.134 6.674 1.946 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -6.837 6.305 1.757 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.101 6.966 4.296 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.485 7.634 4.178 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.709 8.696 1.932 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.538 8.841 5.403 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.490 10.316 5.207 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.112 10.291 1.604 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -8.842 11.174 2.949 1.00 36.39 H new ATOM 680 N LEU A 43 -2.907 3.385 2.125 1.00 4.65 N ATOM 681 CA LEU A 43 -1.795 2.596 2.632 1.00 3.51 C ATOM 682 C LEU A 43 -1.113 3.306 3.796 1.00 5.56 C ATOM 683 O LEU A 43 -0.984 4.551 3.796 1.00 4.19 O ATOM 684 CB LEU A 43 -0.828 2.383 1.457 1.00 3.74 C ATOM 685 CG LEU A 43 0.017 1.074 1.521 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.744 -0.273 1.361 1.00 9.55 C ATOM 687 CD2 LEU A 43 1.092 1.166 0.441 1.00 6.41 C ATOM 0 H LEU A 43 -2.645 4.214 1.592 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.140 1.637 3.018 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -1.402 2.381 0.531 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.148 3.233 1.408 1.00 3.74 H new ATOM 0 HG LEU A 43 0.408 1.034 2.538 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.037 -1.100 1.425 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -1.487 -0.368 2.153 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -1.242 -0.296 0.392 1.00 9.55 H new ATOM 0 HD21 LEU A 43 1.703 0.264 0.458 1.00 6.41 H new ATOM 0 HD22 LEU A 43 0.619 1.265 -0.536 1.00 6.41 H new ATOM 0 HD23 LEU A 43 1.723 2.035 0.629 1.00 6.41 H new ATOM 699 N ILE A 44 -0.713 2.571 4.834 1.00 4.58 N ATOM 700 CA ILE A 44 -0.174 3.001 6.128 1.00 5.55 C ATOM 701 C ILE A 44 1.185 2.360 6.297 1.00 5.46 C ATOM 702 O ILE A 44 1.370 1.249 5.904 1.00 6.04 O ATOM 703 CB ILE A 44 -1.130 2.671 7.243 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.624 3.147 6.973 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.670 3.164 8.639 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.817 4.671 6.718 1.00 13.90 C ATOM 0 H ILE A 44 -0.763 1.553 4.785 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.054 4.084 6.163 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.121 1.581 7.256 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.008 2.603 6.110 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.236 2.861 7.828 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.414 2.887 9.386 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.286 2.704 8.890 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.558 4.248 8.623 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.873 4.880 6.546 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.473 5.232 7.587 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.241 4.969 5.842 1.00 13.90 H new ATOM 718 N PHE A 45 2.220 3.085 6.838 1.00 6.75 N ATOM 719 CA PHE A 45 3.388 2.354 7.370 1.00 4.70 C ATOM 720 C PHE A 45 3.741 2.884 8.749 1.00 6.34 C ATOM 721 O PHE A 45 3.854 4.091 8.955 1.00 5.45 O ATOM 722 CB PHE A 45 4.540 2.500 6.352 1.00 5.51 C ATOM 723 CG PHE A 45 5.839 1.792 6.733 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.936 0.370 6.737 1.00 6.86 C ATOM 725 CD2 PHE A 45 7.000 2.546 6.978 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.224 -0.238 7.007 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.207 1.994 7.102 1.00 6.64 C ATOM 728 CZ PHE A 45 8.312 0.596 7.151 1.00 6.84 C ATOM 0 H PHE A 45 2.260 4.102 6.909 1.00 6.75 H new ATOM 0 HA PHE A 45 3.176 1.292 7.496 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.204 2.115 5.389 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.750 3.561 6.215 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.068 -0.242 6.543 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.910 3.618 7.070 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.328 -1.310 7.093 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.090 2.613 7.164 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.285 0.155 7.308 1.00 6.84 H new ATOM 738 N ALA A 46 3.981 2.030 9.740 1.00 6.53 N ATOM 739 CA ALA A 46 4.109 2.350 11.185 1.00 7.15 C ATOM 740 C ALA A 46 3.070 3.346 11.732 1.00 9.00 C ATOM 741 O ALA A 46 3.430 4.295 12.395 1.00 11.15 O ATOM 742 CB ALA A 46 5.542 2.619 11.518 1.00 8.99 C ATOM 0 H ALA A 46 4.101 1.033 9.560 1.00 6.53 H new ATOM 0 HA ALA A 46 3.824 1.466 11.756 1.00 7.15 H new ATOM 0 HB1 ALA A 46 5.631 2.853 12.579 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.140 1.737 11.290 1.00 8.99 H new ATOM 0 HB3 ALA A 46 5.900 3.463 10.929 1.00 8.99 H new ATOM 748 N GLY A 47 1.784 3.092 11.490 1.00 9.35 N ATOM 749 CA GLY A 47 0.659 3.934 11.940 1.00 11.68 C ATOM 750 C GLY A 47 0.419 5.261 11.294 1.00 11.14 C ATOM 751 O GLY A 47 -0.582 5.910 11.646 1.00 13.93 O ATOM 0 H GLY A 47 1.480 2.274 10.962 1.00 9.35 H new ATOM 0 HA2 GLY A 47 -0.252 3.347 11.826 1.00 11.68 H new ATOM 0 HA3 GLY A 47 0.792 4.111 13.007 1.00 11.68 H new ATOM 755 N LYS A 48 1.194 5.630 10.282 1.00 10.47 N ATOM 756 CA LYS A 48 1.024 6.870 9.584 1.00 8.82 C ATOM 757 C LYS A 48 0.945 6.748 8.029 1.00 7.68 C ATOM 758 O LYS A 48 1.378 5.746 7.413 1.00 6.47 O ATOM 759 CB LYS A 48 2.048 7.884 10.086 1.00 9.74 C ATOM 760 CG LYS A 48 3.521 7.604 9.819 1.00 14.14 C ATOM 761 CD LYS A 48 4.490 8.643 10.406 1.00 16.32 C ATOM 762 CE LYS A 48 5.881 8.418 9.876 1.00 20.04 C ATOM 763 NZ LYS A 48 6.655 9.509 10.482 1.00 23.92 N ATOM 0 H LYS A 48 1.963 5.061 9.929 1.00 10.47 H new ATOM 0 HA LYS A 48 0.030 7.245 9.826 1.00 8.82 H new ATOM 0 HB2 LYS A 48 1.806 8.850 9.643 1.00 9.74 H new ATOM 0 HB3 LYS A 48 1.917 7.985 11.163 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.770 6.624 10.227 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.677 7.550 8.742 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.154 9.648 10.151 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.492 8.574 11.494 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.268 7.441 10.165 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.908 8.462 8.787 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.646 9.444 10.175 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.259 10.423 10.183 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.608 9.434 11.518 1.00 23.92 H new ATOM 777 N GLN A 49 0.189 7.653 7.388 1.00 8.89 N ATOM 778 CA GLN A 49 -0.306 7.719 6.019 1.00 7.18 C ATOM 779 C GLN A 49 0.794 7.847 5.058 1.00 8.23 C ATOM 780 O GLN A 49 1.887 8.321 5.322 1.00 9.70 O ATOM 781 CB GLN A 49 -1.234 8.946 5.932 1.00 11.67 C ATOM 782 CG GLN A 49 -2.519 8.780 6.773 1.00 15.82 C ATOM 783 CD GLN A 49 -3.420 10.030 6.763 1.00 20.21 C ATOM 784 OE1 GLN A 49 -2.884 11.145 6.840 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.768 9.851 6.793 1.00 20.67 N ATOM 0 H GLN A 49 -0.131 8.473 7.904 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.840 6.802 5.770 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -0.694 9.830 6.271 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.506 9.118 4.891 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -3.085 7.929 6.394 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.244 8.547 7.802 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -5.159 8.911 6.726 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.388 10.656 6.882 1.00 20.67 H new ATOM 794 N LEU A 50 0.542 7.313 3.846 1.00 6.51 N ATOM 795 CA LEU A 50 1.404 7.308 2.646 1.00 7.41 C ATOM 796 C LEU A 50 0.744 7.937 1.485 1.00 8.27 C ATOM 797 O LEU A 50 -0.456 7.713 1.182 1.00 8.34 O ATOM 798 CB LEU A 50 1.824 5.916 2.303 1.00 7.13 C ATOM 799 CG LEU A 50 2.569 5.215 3.413 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.628 3.662 3.061 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.024 5.707 3.763 1.00 9.11 C ATOM 0 H LEU A 50 -0.341 6.835 3.666 1.00 6.51 H new ATOM 0 HA LEU A 50 2.287 7.900 2.886 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.940 5.332 2.046 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.456 5.945 1.415 1.00 7.13 H new ATOM 0 HG LEU A 50 1.998 5.457 4.310 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.162 3.130 3.848 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.615 3.268 2.981 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.147 3.523 2.113 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.425 5.106 4.579 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.664 5.602 2.887 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.991 6.754 4.066 1.00 9.11 H new ATOM 813 N GLU A 51 1.492 8.795 0.771 1.00 9.43 N ATOM 814 CA GLU A 51 0.955 9.497 -0.367 1.00 11.90 C ATOM 815 C GLU A 51 1.245 8.750 -1.660 1.00 11.49 C ATOM 816 O GLU A 51 2.380 8.474 -1.995 1.00 9.88 O ATOM 817 CB GLU A 51 1.595 10.875 -0.390 1.00 16.56 C ATOM 818 CG GLU A 51 0.945 11.828 -1.439 1.00 26.06 C ATOM 819 CD GLU A 51 1.540 13.254 -1.454 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.220 14.157 -0.617 1.00 32.13 O ATOM 821 OE2 GLU A 51 2.339 13.567 -2.338 1.00 33.44 O ATOM 0 H GLU A 51 2.468 9.007 0.976 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.129 9.576 -0.284 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.515 11.324 0.600 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.658 10.773 -0.609 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.057 11.389 -2.430 1.00 26.06 H new ATOM 0 HG3 GLU A 51 -0.124 11.895 -1.239 1.00 26.06 H new ATOM 828 N ASP A 52 0.173 8.449 -2.414 1.00 12.71 N ATOM 829 CA ASP A 52 0.006 7.759 -3.683 1.00 16.56 C ATOM 830 C ASP A 52 1.091 8.144 -4.702 1.00 15.83 C ATOM 831 O ASP A 52 1.893 7.371 -5.261 1.00 17.21 O ATOM 832 CB ASP A 52 -1.413 7.983 -4.206 1.00 21.05 C ATOM 833 CG ASP A 52 -2.505 7.574 -3.311 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.635 8.182 -2.214 1.00 28.37 O ATOM 835 OD2 ASP A 52 -3.255 6.612 -3.592 1.00 25.82 O ATOM 0 H ASP A 52 -0.744 8.741 -2.076 1.00 12.71 H new ATOM 0 HA ASP A 52 0.138 6.689 -3.521 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.532 9.043 -4.430 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.521 7.444 -5.147 1.00 21.05 H new ATOM 840 N GLY A 53 1.212 9.448 -4.920 1.00 15.00 N ATOM 841 CA GLY A 53 2.238 9.965 -5.836 1.00 11.77 C ATOM 842 C GLY A 53 3.646 9.933 -5.503 1.00 11.10 C ATOM 843 O GLY A 53 4.438 10.573 -6.225 1.00 11.25 O ATOM 0 H GLY A 53 0.626 10.162 -4.486 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.124 9.423 -6.775 1.00 11.77 H new ATOM 0 HA3 GLY A 53 1.985 11.006 -6.036 1.00 11.77 H new ATOM 847 N ARG A 54 4.104 9.190 -4.474 1.00 8.53 N ATOM 848 CA ARG A 54 5.460 9.146 -4.031 1.00 9.05 C ATOM 849 C ARG A 54 5.894 7.722 -3.926 1.00 8.96 C ATOM 850 O ARG A 54 5.101 6.790 -4.063 1.00 11.60 O ATOM 851 CB ARG A 54 5.595 9.794 -2.643 1.00 7.97 C ATOM 852 CG ARG A 54 5.180 11.264 -2.493 1.00 9.62 C ATOM 853 CD ARG A 54 5.589 11.978 -1.209 1.00 12.20 C ATOM 854 NE ARG A 54 4.561 12.871 -0.665 1.00 18.23 N ATOM 855 CZ ARG A 54 4.650 13.473 0.517 1.00 22.08 C ATOM 856 NH1 ARG A 54 5.699 13.414 1.298 1.00 25.50 N ATOM 857 NH2 ARG A 54 3.629 14.279 0.868 1.00 23.38 N ATOM 0 H ARG A 54 3.490 8.589 -3.924 1.00 8.53 H new ATOM 0 HA ARG A 54 6.078 9.688 -4.747 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.004 9.206 -1.941 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.637 9.707 -2.333 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.594 11.819 -3.335 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.095 11.319 -2.579 1.00 9.62 H new ATOM 0 HD2 ARG A 54 5.842 11.232 -0.456 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.493 12.556 -1.400 1.00 12.20 H new ATOM 0 HE ARG A 54 3.727 13.041 -1.227 1.00 18.23 H new ATOM 0 HH11 ARG A 54 6.519 12.880 1.011 1.00 25.50 H new ATOM 0 HH12 ARG A 54 5.696 13.902 2.193 1.00 25.50 H new ATOM 0 HH21 ARG A 54 2.837 14.403 0.237 1.00 23.38 H new ATOM 0 HH22 ARG A 54 3.648 14.765 1.765 1.00 23.38 H new ATOM 871 N THR A 55 7.216 7.427 -3.797 1.00 9.05 N ATOM 872 CA THR A 55 7.687 6.089 -3.936 1.00 9.03 C ATOM 873 C THR A 55 7.967 5.337 -2.687 1.00 8.15 C ATOM 874 O THR A 55 8.008 5.860 -1.618 1.00 5.91 O ATOM 875 CB THR A 55 8.977 6.004 -4.866 1.00 11.15 C ATOM 876 OG1 THR A 55 10.115 6.422 -4.154 1.00 11.95 O ATOM 877 CG2 THR A 55 8.780 6.606 -6.241 1.00 11.71 C ATOM 0 H THR A 55 7.942 8.116 -3.599 1.00 9.05 H new ATOM 0 HA THR A 55 6.826 5.601 -4.393 1.00 9.03 H new ATOM 0 HB THR A 55 9.159 4.960 -5.120 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.206 7.395 -4.225 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.701 6.510 -6.815 1.00 11.71 H new ATOM 0 HG22 THR A 55 7.975 6.081 -6.756 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.521 7.660 -6.143 1.00 11.71 H new ATOM 885 N LEU A 56 8.141 4.049 -2.779 1.00 6.91 N ATOM 886 CA LEU A 56 8.584 3.196 -1.679 1.00 8.29 C ATOM 887 C LEU A 56 9.937 3.663 -1.122 1.00 8.05 C ATOM 888 O LEU A 56 10.135 3.732 0.095 1.00 10.17 O ATOM 889 CB LEU A 56 8.622 1.706 -2.045 1.00 6.60 C ATOM 890 CG LEU A 56 7.291 1.039 -2.303 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.389 -0.075 -3.363 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.685 0.507 -0.893 1.00 8.64 C ATOM 0 H LEU A 56 7.977 3.534 -3.644 1.00 6.91 H new ATOM 0 HA LEU A 56 7.833 3.299 -0.895 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.240 1.589 -2.935 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.121 1.170 -1.238 1.00 6.60 H new ATOM 0 HG LEU A 56 6.603 1.772 -2.725 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.406 -0.523 -3.512 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.742 0.348 -4.304 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.088 -0.839 -3.024 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.724 0.024 -1.069 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.375 -0.210 -0.448 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.549 1.349 -0.215 1.00 8.64 H new ATOM 904 N SER A 57 10.849 4.018 -2.001 1.00 8.92 N ATOM 905 CA SER A 57 12.170 4.422 -1.582 1.00 9.00 C ATOM 906 C SER A 57 12.159 5.723 -0.752 1.00 9.44 C ATOM 907 O SER A 57 12.924 5.916 0.180 1.00 10.91 O ATOM 908 CB SER A 57 13.078 4.547 -2.779 1.00 10.32 C ATOM 909 OG SER A 57 14.450 4.428 -2.317 1.00 13.59 O ATOM 0 H SER A 57 10.698 4.035 -3.010 1.00 8.92 H new ATOM 0 HA SER A 57 12.556 3.644 -0.924 1.00 9.00 H new ATOM 0 HB2 SER A 57 12.854 3.770 -3.510 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.925 5.505 -3.275 1.00 10.32 H new ATOM 0 HG SER A 57 15.060 4.505 -3.080 1.00 13.59 H new ATOM 915 N ASP A 58 11.331 6.695 -1.124 1.00 9.11 N ATOM 916 CA ASP A 58 11.135 7.978 -0.469 1.00 7.91 C ATOM 917 C ASP A 58 10.635 7.825 0.964 1.00 9.12 C ATOM 918 O ASP A 58 11.034 8.620 1.816 1.00 8.61 O ATOM 919 CB ASP A 58 10.077 8.883 -1.195 1.00 8.41 C ATOM 920 CG ASP A 58 10.461 9.186 -2.655 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.569 9.807 -2.839 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.650 8.926 -3.558 1.00 11.70 O ATOM 0 H ASP A 58 10.740 6.597 -1.949 1.00 9.11 H new ATOM 0 HA ASP A 58 12.122 8.441 -0.499 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.106 8.389 -1.174 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.970 9.820 -0.649 1.00 8.41 H new ATOM 927 N TYR A 59 9.880 6.706 1.223 1.00 7.97 N ATOM 928 CA TYR A 59 9.440 6.434 2.574 1.00 8.45 C ATOM 929 C TYR A 59 10.363 5.449 3.309 1.00 10.98 C ATOM 930 O TYR A 59 10.034 5.017 4.439 1.00 12.95 O ATOM 931 CB TYR A 59 8.010 5.853 2.418 1.00 7.94 C ATOM 932 CG TYR A 59 7.090 6.925 2.066 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.921 7.989 3.010 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.433 6.958 0.862 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.026 9.022 2.675 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.453 7.922 0.651 1.00 6.52 C ATOM 937 CZ TYR A 59 5.206 8.984 1.571 1.00 6.76 C ATOM 938 OH TYR A 59 4.274 10.023 1.323 1.00 7.63 O ATOM 0 H TYR A 59 9.590 6.023 0.524 1.00 7.97 H new ATOM 0 HA TYR A 59 9.459 7.338 3.182 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.000 5.082 1.647 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.695 5.378 3.347 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.461 7.998 3.945 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.674 6.244 0.088 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.981 9.889 3.317 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.854 7.864 -0.246 1.00 6.52 H new ATOM 0 HH TYR A 59 4.619 10.865 1.686 1.00 7.63 H new ATOM 948 N ASN A 60 11.488 5.008 2.641 1.00 12.38 N ATOM 949 CA ASN A 60 12.394 3.937 3.067 1.00 13.94 C ATOM 950 C ASN A 60 11.787 2.532 3.316 1.00 14.16 C ATOM 951 O ASN A 60 12.133 1.845 4.197 1.00 14.26 O ATOM 952 CB ASN A 60 13.342 4.448 4.247 1.00 19.23 C ATOM 953 CG ASN A 60 13.982 5.829 3.956 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.958 5.915 3.244 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.448 6.940 4.523 1.00 24.09 N ATOM 0 H ASN A 60 11.777 5.424 1.756 1.00 12.38 H new ATOM 0 HA ASN A 60 12.998 3.728 2.184 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.764 4.509 5.169 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.132 3.716 4.414 1.00 19.23 H new ATOM 0 HD21 ASN A 60 13.869 7.853 4.350 1.00 24.09 H new ATOM 0 HD22 ASN A 60 12.626 6.862 5.122 1.00 24.09 H new ATOM 962 N ILE A 61 10.934 2.015 2.459 1.00 11.08 N ATOM 963 CA ILE A 61 10.143 0.786 2.689 1.00 11.78 C ATOM 964 C ILE A 61 10.862 -0.316 1.971 1.00 13.74 C ATOM 965 O ILE A 61 10.901 -0.346 0.733 1.00 14.60 O ATOM 966 CB ILE A 61 8.679 0.921 2.290 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.117 2.092 3.115 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.014 -0.417 2.694 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.567 2.236 2.862 1.00 11.42 C ATOM 0 H ILE A 61 10.753 2.438 1.549 1.00 11.08 H new ATOM 0 HA ILE A 61 10.080 0.567 3.755 1.00 11.78 H new ATOM 0 HB ILE A 61 8.513 1.113 1.230 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.307 1.925 4.175 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.626 3.017 2.842 1.00 11.56 H new ATOM 0 HG21 ILE A 61 6.956 -0.390 2.435 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.497 -1.238 2.164 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.121 -0.567 3.768 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.178 3.067 3.450 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.387 2.425 1.804 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.063 1.316 3.157 1.00 11.42 H new ATOM 981 N GLN A 62 11.598 -1.128 2.802 1.00 13.97 N ATOM 982 CA GLN A 62 12.532 -2.117 2.366 1.00 15.52 C ATOM 983 C GLN A 62 11.935 -3.549 2.304 1.00 13.94 C ATOM 984 O GLN A 62 10.855 -3.846 2.864 1.00 12.15 O ATOM 985 CB GLN A 62 13.704 -2.127 3.376 1.00 19.53 C ATOM 986 CG GLN A 62 14.446 -0.728 3.463 1.00 26.38 C ATOM 987 CD GLN A 62 15.654 -0.857 4.382 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.016 -1.903 4.918 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.348 0.293 4.563 1.00 32.71 N ATOM 0 H GLN A 62 11.523 -1.076 3.818 1.00 13.97 H new ATOM 0 HA GLN A 62 12.842 -1.856 1.354 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.326 -2.396 4.363 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.420 -2.897 3.088 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.762 -0.408 2.470 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.766 0.035 3.842 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.036 1.153 4.112 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.182 0.298 5.150 1.00 32.71 H new ATOM 998 N LYS A 63 12.642 -4.434 1.586 1.00 11.73 N ATOM 999 CA LYS A 63 12.336 -5.864 1.561 1.00 11.97 C ATOM 1000 C LYS A 63 11.767 -6.578 2.743 1.00 10.41 C ATOM 1001 O LYS A 63 12.338 -6.528 3.829 1.00 9.59 O ATOM 1002 CB LYS A 63 13.629 -6.574 1.025 1.00 13.73 C ATOM 1003 CG LYS A 63 13.622 -8.141 1.105 1.00 16.98 C ATOM 1004 CD LYS A 63 14.698 -8.956 0.333 1.00 20.19 C ATOM 1005 CE LYS A 63 14.534 -10.475 0.476 1.00 23.42 C ATOM 1006 NZ LYS A 63 15.585 -11.250 -0.322 1.00 25.97 N ATOM 0 H LYS A 63 13.441 -4.174 1.008 1.00 11.73 H new ATOM 0 HA LYS A 63 11.451 -5.928 0.927 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.779 -6.281 -0.014 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.486 -6.203 1.587 1.00 13.73 H new ATOM 0 HG2 LYS A 63 13.700 -8.414 2.157 1.00 16.98 H new ATOM 0 HG3 LYS A 63 12.646 -8.481 0.759 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.654 -8.692 -0.724 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.686 -8.670 0.692 1.00 20.19 H new ATOM 0 HE2 LYS A 63 14.606 -10.748 1.529 1.00 23.42 H new ATOM 0 HE3 LYS A 63 13.539 -10.764 0.139 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 15.434 -12.271 -0.195 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.501 -11.011 -1.331 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 16.535 -10.996 0.016 1.00 25.97 H new ATOM 1020 N GLU A 64 10.635 -7.328 2.544 1.00 10.04 N ATOM 1021 CA GLU A 64 9.909 -8.145 3.466 1.00 10.94 C ATOM 1022 C GLU A 64 9.204 -7.303 4.590 1.00 9.74 C ATOM 1023 O GLU A 64 8.665 -7.891 5.552 1.00 9.42 O ATOM 1024 CB GLU A 64 10.583 -9.366 3.985 1.00 18.31 C ATOM 1025 CG GLU A 64 10.936 -10.373 2.926 1.00 24.16 C ATOM 1026 CD GLU A 64 11.888 -11.405 3.445 1.00 29.00 C ATOM 1027 OE1 GLU A 64 13.179 -11.143 3.468 1.00 32.61 O ATOM 1028 OE2 GLU A 64 11.488 -12.492 3.892 1.00 31.72 O ATOM 0 H GLU A 64 10.196 -7.349 1.624 1.00 10.04 H new ATOM 0 HA GLU A 64 9.135 -8.578 2.832 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.493 -9.071 4.507 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.933 -9.841 4.720 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.029 -10.860 2.569 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.381 -9.863 2.072 1.00 24.16 H new ATOM 1035 N SER A 65 9.232 -5.965 4.433 1.00 6.85 N ATOM 1036 CA SER A 65 8.521 -5.039 5.323 1.00 6.90 C ATOM 1037 C SER A 65 7.020 -5.279 5.354 1.00 4.72 C ATOM 1038 O SER A 65 6.431 -5.736 4.353 1.00 3.91 O ATOM 1039 CB SER A 65 8.697 -3.557 5.082 1.00 7.28 C ATOM 1040 OG SER A 65 10.042 -3.106 5.274 1.00 10.56 O ATOM 0 H SER A 65 9.748 -5.501 3.686 1.00 6.85 H new ATOM 0 HA SER A 65 9.010 -5.282 6.266 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.385 -3.322 4.064 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.038 -3.006 5.753 1.00 7.28 H new ATOM 0 HG SER A 65 10.504 -3.077 4.410 1.00 10.56 H new ATOM 1046 N THR A 66 6.343 -4.912 6.437 1.00 4.48 N ATOM 1047 CA THR A 66 4.888 -4.891 6.661 1.00 3.80 C ATOM 1048 C THR A 66 4.337 -3.478 6.610 1.00 4.60 C ATOM 1049 O THR A 66 4.775 -2.565 7.258 1.00 5.33 O ATOM 1050 CB THR A 66 4.537 -5.525 8.016 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.687 -6.969 7.891 1.00 2.15 O ATOM 1052 CG2 THR A 66 3.122 -5.211 8.461 1.00 3.40 C ATOM 0 H THR A 66 6.842 -4.589 7.266 1.00 4.48 H new ATOM 0 HA THR A 66 4.431 -5.472 5.860 1.00 3.80 H new ATOM 0 HB THR A 66 5.209 -5.111 8.768 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.469 -7.396 8.746 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.930 -5.685 9.424 1.00 3.40 H new ATOM 0 HG22 THR A 66 3.002 -4.132 8.557 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.416 -5.591 7.723 1.00 3.40 H new ATOM 1060 N LEU A 67 3.405 -3.250 5.678 1.00 4.17 N ATOM 1061 CA LEU A 67 2.576 -2.106 5.491 1.00 3.85 C ATOM 1062 C LEU A 67 1.184 -2.502 5.868 1.00 3.80 C ATOM 1063 O LEU A 67 0.794 -3.677 5.871 1.00 5.54 O ATOM 1064 CB LEU A 67 2.539 -1.593 4.039 1.00 7.18 C ATOM 1065 CG LEU A 67 3.905 -1.148 3.437 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.902 -2.225 3.104 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.733 -0.251 2.225 1.00 11.66 C ATOM 0 H LEU A 67 3.210 -3.957 4.969 1.00 4.17 H new ATOM 0 HA LEU A 67 2.984 -1.302 6.103 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.125 -2.379 3.407 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.851 -0.749 3.990 1.00 7.18 H new ATOM 0 HG LEU A 67 4.339 -0.605 4.276 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.804 -1.771 2.694 1.00 8.12 H new ATOM 0 HD12 LEU A 67 5.153 -2.780 4.008 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.471 -2.905 2.369 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.713 0.033 1.841 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.181 -0.786 1.452 1.00 11.66 H new ATOM 0 HD23 LEU A 67 3.182 0.645 2.511 1.00 11.66 H new ATOM 1079 N HIS A 68 0.409 -1.505 6.231 1.00 2.94 N ATOM 1080 CA HIS A 68 -0.959 -1.769 6.594 1.00 4.17 C ATOM 1081 C HIS A 68 -1.810 -1.068 5.488 1.00 5.32 C ATOM 1082 O HIS A 68 -1.369 -0.226 4.731 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.251 -1.164 8.027 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.909 -2.139 9.139 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -1.791 -2.626 10.066 1.00 13.74 N ATOM 1086 CD2 HIS A 68 0.273 -2.753 9.372 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -1.099 -3.490 10.856 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.157 -3.597 10.458 1.00 16.30 N ATOM 0 H HIS A 68 0.696 -0.527 6.282 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.190 -2.833 6.652 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.674 -0.249 8.158 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.304 -0.890 8.097 1.00 5.57 H new ATOM 0 HD2 HIS A 68 1.174 -2.605 8.794 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -1.520 -4.019 11.698 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.887 -4.180 10.867 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.009 -1.584 5.382 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.074 -1.087 4.491 1.00 3.97 C ATOM 1098 C LEU A 69 -5.253 -0.697 5.295 1.00 5.07 C ATOM 1099 O LEU A 69 -5.692 -1.415 6.229 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.318 -2.132 3.355 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.290 -1.743 2.240 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -4.918 -2.335 0.949 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.744 -2.069 2.536 1.00 9.96 C ATOM 0 H LEU A 69 -3.300 -2.395 5.928 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.789 -0.172 3.972 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.356 -2.364 2.898 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.682 -3.051 3.815 1.00 6.08 H new ATOM 0 HG LEU A 69 -5.205 -0.658 2.185 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.637 -2.031 0.188 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -3.923 -1.993 0.665 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.918 -3.422 1.034 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.365 -1.761 1.695 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -6.852 -3.142 2.692 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -7.060 -1.538 3.434 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.823 0.454 4.958 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.217 0.797 5.390 1.00 6.26 C ATOM 1117 C VAL A 70 -8.083 1.313 4.227 1.00 9.22 C ATOM 1118 O VAL A 70 -7.608 1.400 3.121 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.170 1.820 6.541 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.561 1.277 7.792 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.419 3.111 6.106 1.00 8.54 C ATOM 0 H VAL A 70 -5.367 1.172 4.395 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.690 -0.119 5.743 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.209 2.059 6.769 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.560 2.049 8.561 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.142 0.422 8.138 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.537 0.963 7.591 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.399 3.818 6.936 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.398 2.859 5.820 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -6.933 3.562 5.257 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.273 1.823 4.498 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.084 2.380 3.406 1.00 16.06 C ATOM 1133 C LEU A 71 -10.521 3.705 3.732 1.00 18.09 C ATOM 1134 O LEU A 71 -10.566 4.064 4.918 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.396 1.648 3.004 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.169 0.141 2.637 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.518 -0.586 2.551 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -10.374 0.037 1.340 1.00 19.57 C ATOM 0 H LEU A 71 -9.695 1.868 5.425 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.386 2.292 2.573 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.108 1.713 3.827 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.845 2.160 2.153 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.585 -0.346 3.418 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -12.352 -1.633 2.296 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -13.027 -0.524 3.513 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.135 -0.119 1.783 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -10.220 -1.013 1.091 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.925 0.524 0.535 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.408 0.526 1.465 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.796 4.544 2.712 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.294 5.877 2.880 1.00 25.83 C ATOM 1152 C ARG A 72 -12.846 5.907 3.153 1.00 27.74 C ATOM 1153 O ARG A 72 -13.585 5.143 2.519 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.052 6.714 1.568 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.254 8.167 1.809 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.996 9.023 0.550 1.00 34.05 C ATOM 1157 NE ARG A 72 -11.609 10.331 0.792 1.00 35.08 N ATOM 1158 CZ ARG A 72 -11.717 11.375 -0.084 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -11.308 11.274 -1.332 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -12.225 12.539 0.291 1.00 35.02 N ATOM 0 H ARG A 72 -10.666 4.283 1.734 1.00 21.47 H new ATOM 0 HA ARG A 72 -10.762 6.295 3.735 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.039 6.541 1.205 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -11.732 6.375 0.787 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.274 8.335 2.155 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -10.589 8.494 2.608 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.927 9.126 0.365 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -11.428 8.551 -0.333 1.00 34.05 H new ATOM 0 HE ARG A 72 -12.001 10.480 1.722 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -10.899 10.401 -1.666 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -11.400 12.069 -1.965 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -12.545 12.670 1.250 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -12.296 13.304 -0.380 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.269 6.791 4.010 1.00 28.93 N ATOM 1175 CA LEU A 73 -14.683 7.040 4.225 1.00 30.76 C ATOM 1176 C LEU A 73 -15.222 7.898 3.174 1.00 32.18 C ATOM 1177 O LEU A 73 -14.606 8.797 2.640 1.00 32.31 O ATOM 1178 CB LEU A 73 -14.837 7.735 5.571 1.00 30.53 C ATOM 1179 CG LEU A 73 -14.303 6.926 6.819 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -14.080 7.809 8.064 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -15.192 5.744 7.288 1.00 29.11 C ATOM 0 H LEU A 73 -12.651 7.364 4.584 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.228 6.096 4.208 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -14.314 8.691 5.529 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -15.893 7.956 5.728 1.00 30.53 H new ATOM 0 HG LEU A 73 -13.365 6.531 6.428 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -13.713 7.194 8.886 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -13.347 8.583 7.835 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -15.022 8.276 8.353 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -14.730 5.261 8.149 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -16.177 6.118 7.567 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.294 5.022 6.478 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.513 7.677 2.839 1.00 33.82 N ATOM 1194 CA ARG A 74 -17.231 8.451 1.796 1.00 35.33 C ATOM 1195 C ARG A 74 -17.591 9.895 2.336 1.00 36.22 C ATOM 1196 O ARG A 74 -17.601 10.933 1.651 1.00 36.70 O ATOM 1197 CB ARG A 74 -18.580 7.748 1.445 1.00 36.91 C ATOM 1198 CG ARG A 74 -18.544 6.337 0.800 1.00 38.62 C ATOM 1199 CD ARG A 74 -17.907 6.451 -0.591 1.00 39.75 C ATOM 1200 NE ARG A 74 -17.973 5.097 -1.253 1.00 41.13 N ATOM 1201 CZ ARG A 74 -17.457 4.817 -2.493 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -17.064 5.731 -3.390 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -17.342 3.506 -2.761 1.00 41.93 N ATOM 0 H ARG A 74 -17.087 6.959 3.282 1.00 33.82 H new ATOM 0 HA ARG A 74 -16.583 8.515 0.922 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -19.163 7.676 2.363 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -19.128 8.405 0.770 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -17.971 5.651 1.423 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -19.552 5.931 0.722 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -18.434 7.193 -1.191 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -16.872 6.784 -0.509 1.00 39.75 H new ATOM 0 HE ARG A 74 -18.431 4.340 -0.745 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -17.138 6.725 -3.172 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -16.691 5.433 -4.291 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -17.629 2.816 -2.066 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -16.968 3.200 -3.659 1.00 41.93 H new ATOM 1217 N GLY A 75 -17.979 10.071 3.600 1.00 36.31 N ATOM 1218 CA GLY A 75 -18.135 11.457 4.041 1.00 36.07 C ATOM 1219 C GLY A 75 -16.824 12.232 4.354 1.00 36.16 C ATOM 1220 O GLY A 75 -16.896 13.374 4.829 1.00 36.26 O ATOM 0 H GLY A 75 -18.177 9.342 4.285 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -18.679 12.002 3.270 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -18.758 11.463 4.935 1.00 36.07 H new ATOM 1224 N GLY A 76 -15.693 11.576 4.244 1.00 36.05 N ATOM 1225 CA GLY A 76 -14.354 12.014 4.725 1.00 36.19 C ATOM 1226 C GLY A 76 -13.373 11.915 3.542 1.00 36.20 C ATOM 1227 O GLY A 76 -12.539 11.019 3.511 1.00 0.00 O ATOM 1228 OXT GLY A 76 -13.500 12.742 2.590 1.00 0.00 O ATOM 0 H GLY A 76 -15.654 10.663 3.792 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -14.398 13.037 5.100 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -14.021 11.386 5.551 1.00 36.19 H new TER 1232 GLY A 76