USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=17 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 166:sc= 1.13 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 1.11 USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 6 LYS NZ :NH3+ 160:sc= 1.16 (180deg=-0.509) USER MOD Set 3.2: A 12 THR OG1 : rot 160:sc= 0.997 USER MOD Single : A 1 MET CE :methyl 166:sc= 0 (180deg=-0.262) USER MOD Single : A 1 MET N :NH3+ -117:sc= 1.22 (180deg=0.109) USER MOD Single : A 2 GLN : amide:sc= -0.0518 X(o=-0.052,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 135:sc= 0.622 (180deg=-0.186) USER MOD Single : A 14 THR OG1 : rot -108:sc= 0.0747 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00898 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 27 LYS NZ :NH3+ -156:sc= 0.866 (180deg=-1.18!) USER MOD Single : A 29 LYS NZ :NH3+ 160:sc= 1.28 (180deg=0.944) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.033) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.347 K(o=-0.35,f=-1.8!) USER MOD Single : A 41 GLN : amide:sc= 1.37 K(o=1.4,f=-0.91) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0.16 K(o=0.16,f=-5.5!) USER MOD Single : A 59 TYR OH : rot 30:sc= 0.0476 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 75:sc= 1.23 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.325 X(o=-0.32,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.701 -7.314 -4.801 1.00 9.67 N ATOM 2 CA MET A 1 11.547 -7.014 -3.400 1.00 10.38 C ATOM 3 C MET A 1 10.248 -7.496 -2.892 1.00 9.62 C ATOM 4 O MET A 1 9.252 -7.251 -3.538 1.00 9.62 O ATOM 5 CB MET A 1 11.778 -5.523 -3.214 1.00 13.77 C ATOM 6 CG MET A 1 11.832 -5.030 -1.760 1.00 16.29 C ATOM 7 SD MET A 1 12.189 -3.220 -1.699 1.00 17.17 S ATOM 8 CE MET A 1 10.505 -2.557 -1.842 1.00 16.11 C ATOM 0 H1 MET A 1 12.504 -7.962 -4.931 1.00 9.67 H new ATOM 0 H2 MET A 1 10.833 -7.763 -5.157 1.00 9.67 H new ATOM 0 H3 MET A 1 11.877 -6.434 -5.327 1.00 9.67 H new ATOM 0 HA MET A 1 12.286 -7.544 -2.799 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.715 -5.256 -3.703 1.00 13.77 H new ATOM 0 HB3 MET A 1 10.984 -4.984 -3.731 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.883 -5.236 -1.265 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.601 -5.576 -1.214 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.506 -1.500 -1.576 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.154 -2.672 -2.868 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.842 -3.100 -1.169 1.00 16.11 H new ATOM 20 N GLN A 2 10.178 -8.183 -1.756 1.00 9.27 N ATOM 21 CA GLN A 2 8.918 -8.677 -1.264 1.00 9.07 C ATOM 22 C GLN A 2 8.431 -7.856 -0.031 1.00 8.72 C ATOM 23 O GLN A 2 9.217 -7.588 0.934 1.00 8.22 O ATOM 24 CB GLN A 2 9.013 -10.201 -0.885 1.00 14.46 C ATOM 25 CG GLN A 2 7.779 -10.799 -0.332 1.00 17.01 C ATOM 26 CD GLN A 2 7.996 -12.360 -0.322 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.116 -12.965 0.741 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.050 -13.035 -1.466 1.00 19.49 N ATOM 0 H GLN A 2 10.982 -8.404 -1.168 1.00 9.27 H new ATOM 0 HA GLN A 2 8.192 -8.561 -2.068 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.300 -10.761 -1.775 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.814 -10.327 -0.157 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.587 -10.429 0.675 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.914 -10.533 -0.940 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.952 -12.543 -2.354 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.190 -14.045 -1.456 1.00 19.49 H new ATOM 37 N ILE A 3 7.138 -7.477 -0.025 1.00 5.87 N ATOM 38 CA ILE A 3 6.519 -6.868 1.100 1.00 5.07 C ATOM 39 C ILE A 3 5.198 -7.474 1.455 1.00 4.01 C ATOM 40 O ILE A 3 4.567 -8.339 0.780 1.00 4.61 O ATOM 41 CB ILE A 3 6.325 -5.323 1.068 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.385 -4.899 -0.057 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.687 -4.598 1.028 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.268 -3.383 -0.205 1.00 10.83 C ATOM 0 H ILE A 3 6.514 -7.599 -0.823 1.00 5.87 H new ATOM 0 HA ILE A 3 7.274 -7.077 1.858 1.00 5.07 H new ATOM 0 HB ILE A 3 5.837 -5.018 1.994 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.739 -5.323 -0.997 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.395 -5.317 0.128 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.525 -3.520 1.006 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.265 -4.860 1.914 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.234 -4.901 0.135 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.585 -3.149 -1.022 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.885 -2.955 0.722 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.250 -2.962 -0.421 1.00 10.83 H new ATOM 56 N PHE A 4 4.764 -7.211 2.690 1.00 4.55 N ATOM 57 CA PHE A 4 3.520 -7.796 3.143 1.00 4.68 C ATOM 58 C PHE A 4 2.573 -6.663 3.513 1.00 5.30 C ATOM 59 O PHE A 4 2.978 -5.703 4.096 1.00 5.58 O ATOM 60 CB PHE A 4 3.764 -8.653 4.361 1.00 4.83 C ATOM 61 CG PHE A 4 4.856 -9.659 4.210 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.613 -10.822 3.482 1.00 6.69 C ATOM 63 CD2 PHE A 4 6.168 -9.360 4.686 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.662 -11.683 3.238 1.00 9.10 C ATOM 65 CE2 PHE A 4 7.067 -10.380 4.691 1.00 10.61 C ATOM 66 CZ PHE A 4 6.863 -11.516 3.887 1.00 8.90 C ATOM 0 H PHE A 4 5.243 -6.617 3.367 1.00 4.55 H new ATOM 0 HA PHE A 4 3.093 -8.417 2.355 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.002 -8.003 5.203 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.840 -9.175 4.612 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.622 -11.045 3.116 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.434 -8.370 5.026 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.540 -12.493 2.534 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.945 -10.317 5.317 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.645 -12.253 3.780 1.00 8.90 H new ATOM 76 N VAL A 5 1.304 -6.792 3.132 1.00 4.44 N ATOM 77 CA VAL A 5 0.229 -5.802 3.265 1.00 3.87 C ATOM 78 C VAL A 5 -0.864 -6.437 4.111 1.00 4.93 C ATOM 79 O VAL A 5 -1.474 -7.440 3.752 1.00 6.84 O ATOM 80 CB VAL A 5 -0.434 -5.217 2.018 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.425 -4.070 2.427 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.661 -4.501 1.156 1.00 9.13 C ATOM 0 H VAL A 5 0.973 -7.650 2.691 1.00 4.44 H new ATOM 0 HA VAL A 5 0.740 -4.939 3.691 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.938 -6.026 1.489 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.894 -3.658 1.533 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.194 -4.472 3.087 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.877 -3.283 2.945 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.202 -4.079 0.262 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.120 -3.703 1.740 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.424 -5.223 0.865 1.00 9.13 H new ATOM 92 N LYS A 6 -1.113 -5.902 5.320 1.00 6.04 N ATOM 93 CA LYS A 6 -2.062 -6.337 6.323 1.00 6.12 C ATOM 94 C LYS A 6 -3.352 -5.527 6.240 1.00 6.57 C ATOM 95 O LYS A 6 -3.302 -4.316 6.062 1.00 5.76 O ATOM 96 CB LYS A 6 -1.423 -6.144 7.661 1.00 7.45 C ATOM 97 CG LYS A 6 -0.154 -6.894 7.917 1.00 11.12 C ATOM 98 CD LYS A 6 -0.300 -8.436 8.057 1.00 14.54 C ATOM 99 CE LYS A 6 1.005 -9.183 8.122 1.00 18.84 C ATOM 100 NZ LYS A 6 0.758 -10.601 8.103 1.00 20.55 N ATOM 0 H LYS A 6 -0.600 -5.079 5.634 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.320 -7.384 6.162 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.221 -5.081 7.791 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.145 -6.427 8.427 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.540 -6.685 7.103 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.298 -6.506 8.830 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.874 -8.654 8.958 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.878 -8.812 7.212 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.637 -8.904 7.279 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.545 -8.911 9.029 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.622 -11.100 7.810 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.480 -10.918 9.054 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.007 -10.811 7.431 1.00 20.55 H new ATOM 114 N THR A 7 -4.509 -6.172 6.295 1.00 7.41 N ATOM 115 CA THR A 7 -5.879 -5.554 6.251 1.00 7.48 C ATOM 116 C THR A 7 -6.539 -5.488 7.588 1.00 8.75 C ATOM 117 O THR A 7 -6.054 -6.109 8.550 1.00 8.58 O ATOM 118 CB THR A 7 -6.841 -6.182 5.236 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.588 -7.289 5.684 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.039 -6.569 3.980 1.00 9.17 C ATOM 0 H THR A 7 -4.549 -7.188 6.375 1.00 7.41 H new ATOM 0 HA THR A 7 -5.672 -4.540 5.908 1.00 7.48 H new ATOM 0 HB THR A 7 -7.593 -5.419 5.036 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.167 -7.607 4.960 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.708 -7.018 3.245 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.578 -5.678 3.554 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.263 -7.285 4.250 1.00 9.17 H new ATOM 128 N LEU A 8 -7.653 -4.742 7.739 1.00 9.84 N ATOM 129 CA LEU A 8 -8.389 -4.544 8.964 1.00 14.15 C ATOM 130 C LEU A 8 -8.952 -5.839 9.519 1.00 17.37 C ATOM 131 O LEU A 8 -8.976 -6.063 10.698 1.00 17.01 O ATOM 132 CB LEU A 8 -9.503 -3.542 8.667 1.00 16.63 C ATOM 133 CG LEU A 8 -10.506 -3.221 9.850 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.916 -2.107 10.722 1.00 19.31 C ATOM 135 CD2 LEU A 8 -11.907 -2.848 9.285 1.00 18.59 C ATOM 0 H LEU A 8 -8.070 -4.242 6.954 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.718 -4.164 9.734 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.043 -2.607 8.348 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.082 -3.917 7.823 1.00 16.63 H new ATOM 0 HG LEU A 8 -10.642 -4.103 10.475 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.602 -1.882 11.538 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -8.960 -2.433 11.131 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -9.766 -1.213 10.117 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -12.586 -2.630 10.110 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -11.819 -1.970 8.645 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -12.299 -3.683 8.704 1.00 18.59 H new ATOM 147 N THR A 9 -9.379 -6.708 8.601 1.00 18.33 N ATOM 148 CA THR A 9 -10.049 -8.012 8.911 1.00 19.24 C ATOM 149 C THR A 9 -9.040 -9.164 8.872 1.00 19.48 C ATOM 150 O THR A 9 -9.337 -10.362 8.783 1.00 23.14 O ATOM 151 CB THR A 9 -11.249 -8.436 7.999 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.875 -8.232 6.580 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.402 -7.538 8.245 1.00 19.70 C ATOM 0 H THR A 9 -9.276 -6.541 7.600 1.00 18.33 H new ATOM 0 HA THR A 9 -10.462 -7.826 9.903 1.00 19.24 H new ATOM 0 HB THR A 9 -11.496 -9.476 8.214 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.622 -8.497 6.003 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.236 -7.835 7.609 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.700 -7.607 9.291 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.119 -6.511 8.016 1.00 19.70 H new ATOM 161 N GLY A 10 -7.721 -8.797 9.011 1.00 19.43 N ATOM 162 CA GLY A 10 -6.627 -9.731 9.329 1.00 18.74 C ATOM 163 C GLY A 10 -6.140 -10.589 8.179 1.00 17.62 C ATOM 164 O GLY A 10 -5.381 -11.551 8.381 1.00 19.74 O ATOM 0 H GLY A 10 -7.405 -7.833 8.901 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.784 -9.157 9.712 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.957 -10.388 10.134 1.00 18.74 H new ATOM 168 N LYS A 11 -6.419 -10.196 6.912 1.00 13.56 N ATOM 169 CA LYS A 11 -5.868 -10.761 5.678 1.00 11.91 C ATOM 170 C LYS A 11 -4.420 -10.380 5.579 1.00 10.18 C ATOM 171 O LYS A 11 -4.063 -9.244 5.900 1.00 9.10 O ATOM 172 CB LYS A 11 -6.671 -10.414 4.461 1.00 13.43 C ATOM 173 CG LYS A 11 -6.199 -11.035 3.170 1.00 16.69 C ATOM 174 CD LYS A 11 -7.263 -11.001 2.080 1.00 17.92 C ATOM 175 CE LYS A 11 -6.887 -11.804 0.822 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.059 -11.804 -0.043 1.00 21.93 N ATOM 0 H LYS A 11 -7.071 -9.434 6.725 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.934 -11.848 5.722 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.705 -10.715 4.632 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.670 -9.330 4.344 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.310 -10.509 2.822 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.906 -12.069 3.354 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.197 -11.392 2.484 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.447 -9.965 1.797 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.033 -11.353 0.316 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.600 -12.822 1.085 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.769 -11.601 -1.021 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.518 -12.736 -0.005 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.728 -11.075 0.278 1.00 21.93 H new ATOM 190 N THR A 12 -3.550 -11.231 5.034 1.00 9.63 N ATOM 191 CA THR A 12 -2.287 -10.738 4.507 1.00 9.85 C ATOM 192 C THR A 12 -2.241 -10.828 2.995 1.00 11.66 C ATOM 193 O THR A 12 -2.674 -11.778 2.387 1.00 12.33 O ATOM 194 CB THR A 12 -1.030 -11.520 4.987 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.103 -11.765 6.374 1.00 10.91 O ATOM 196 CG2 THR A 12 0.129 -10.546 4.788 1.00 9.63 C ATOM 0 H THR A 12 -3.694 -12.237 4.949 1.00 9.63 H new ATOM 0 HA THR A 12 -2.253 -9.714 4.879 1.00 9.85 H new ATOM 0 HB THR A 12 -0.932 -12.466 4.454 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.505 -12.505 6.607 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.059 -11.018 5.103 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.199 -10.274 3.735 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.043 -9.650 5.384 1.00 9.63 H new ATOM 204 N ILE A 13 -1.659 -9.790 2.353 1.00 10.42 N ATOM 205 CA ILE A 13 -1.471 -9.802 0.953 1.00 11.84 C ATOM 206 C ILE A 13 -0.012 -9.606 0.794 1.00 10.55 C ATOM 207 O ILE A 13 0.540 -8.662 1.303 1.00 11.92 O ATOM 208 CB ILE A 13 -2.160 -8.674 0.281 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.623 -8.392 0.796 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.220 -9.065 -1.226 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.297 -7.143 0.193 1.00 16.46 C ATOM 0 H ILE A 13 -1.323 -8.947 2.818 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.865 -10.719 0.515 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.608 -7.757 0.487 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.243 -9.262 0.578 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.596 -8.284 1.880 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.718 -8.275 -1.787 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.208 -9.198 -1.608 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.776 -9.996 -1.339 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.299 -7.034 0.609 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.706 -6.259 0.433 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.363 -7.252 -0.890 1.00 16.46 H new ATOM 223 N THR A 14 0.691 -10.547 0.117 1.00 9.39 N ATOM 224 CA THR A 14 2.105 -10.545 -0.095 1.00 9.63 C ATOM 225 C THR A 14 2.471 -10.052 -1.483 1.00 11.20 C ATOM 226 O THR A 14 2.037 -10.654 -2.457 1.00 11.63 O ATOM 227 CB THR A 14 2.781 -11.920 0.139 1.00 10.38 C ATOM 228 OG1 THR A 14 2.647 -12.426 1.439 1.00 16.30 O ATOM 229 CG2 THR A 14 4.281 -11.749 -0.010 1.00 11.66 C ATOM 0 H THR A 14 0.236 -11.356 -0.305 1.00 9.39 H new ATOM 0 HA THR A 14 2.486 -9.855 0.658 1.00 9.63 H new ATOM 0 HB THR A 14 2.301 -12.591 -0.574 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.507 -12.365 1.904 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.774 -12.707 0.151 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.508 -11.388 -1.013 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.640 -11.028 0.725 1.00 11.66 H new ATOM 237 N LEU A 15 3.195 -8.960 -1.616 1.00 8.29 N ATOM 238 CA LEU A 15 3.383 -8.339 -2.858 1.00 9.03 C ATOM 239 C LEU A 15 4.844 -8.429 -3.293 1.00 8.59 C ATOM 240 O LEU A 15 5.706 -8.332 -2.471 1.00 7.79 O ATOM 241 CB LEU A 15 3.047 -6.848 -2.851 1.00 11.08 C ATOM 242 CG LEU A 15 1.566 -6.468 -2.485 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.422 -4.955 -2.680 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.591 -7.194 -3.406 1.00 15.27 C ATOM 0 H LEU A 15 3.664 -8.493 -0.840 1.00 8.29 H new ATOM 0 HA LEU A 15 2.711 -8.867 -3.534 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.712 -6.351 -2.145 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.270 -6.443 -3.838 1.00 11.08 H new ATOM 0 HG LEU A 15 1.343 -6.755 -1.457 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.404 -4.652 -2.435 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.123 -4.436 -2.026 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.637 -4.700 -3.718 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.431 -6.922 -3.141 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.786 -6.909 -4.440 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.720 -8.271 -3.296 1.00 15.27 H new ATOM 256 N GLU A 16 5.141 -8.649 -4.538 1.00 11.04 N ATOM 257 CA GLU A 16 6.458 -8.500 -5.085 1.00 11.50 C ATOM 258 C GLU A 16 6.418 -7.188 -5.852 1.00 10.13 C ATOM 259 O GLU A 16 5.518 -6.936 -6.677 1.00 9.83 O ATOM 260 CB GLU A 16 6.731 -9.715 -6.110 1.00 17.22 C ATOM 261 CG GLU A 16 7.824 -9.621 -7.178 1.00 23.33 C ATOM 262 CD GLU A 16 9.232 -9.564 -6.597 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.607 -10.621 -6.105 1.00 28.90 O ATOM 264 OE2 GLU A 16 9.978 -8.516 -6.530 1.00 28.86 O ATOM 0 H GLU A 16 4.450 -8.948 -5.226 1.00 11.04 H new ATOM 0 HA GLU A 16 7.237 -8.506 -4.323 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.950 -10.597 -5.508 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.793 -9.909 -6.631 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.747 -10.481 -7.843 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.653 -8.732 -7.786 1.00 23.33 H new ATOM 271 N VAL A 17 7.293 -6.316 -5.465 1.00 8.99 N ATOM 272 CA VAL A 17 7.351 -4.973 -5.896 1.00 8.85 C ATOM 273 C VAL A 17 8.833 -4.624 -6.188 1.00 8.04 C ATOM 274 O VAL A 17 9.697 -5.410 -5.914 1.00 8.99 O ATOM 275 CB VAL A 17 6.774 -4.065 -4.833 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.253 -4.245 -4.680 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.522 -4.385 -3.533 1.00 10.54 C ATOM 0 H VAL A 17 8.029 -6.547 -4.797 1.00 8.99 H new ATOM 0 HA VAL A 17 6.761 -4.834 -6.802 1.00 8.85 H new ATOM 0 HB VAL A 17 6.908 -3.019 -5.109 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.883 -3.573 -3.906 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.762 -4.014 -5.626 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.035 -5.276 -4.400 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.142 -3.754 -2.730 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.370 -5.433 -3.274 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.587 -4.196 -3.670 1.00 10.54 H new ATOM 287 N GLU A 18 9.007 -3.378 -6.773 1.00 7.29 N ATOM 288 CA GLU A 18 10.277 -2.765 -7.088 1.00 7.08 C ATOM 289 C GLU A 18 10.404 -1.581 -6.178 1.00 6.45 C ATOM 290 O GLU A 18 9.427 -0.963 -5.768 1.00 5.28 O ATOM 291 CB GLU A 18 10.381 -2.287 -8.561 1.00 10.28 C ATOM 292 CG GLU A 18 10.216 -3.363 -9.602 1.00 12.65 C ATOM 293 CD GLU A 18 9.570 -2.815 -10.950 1.00 14.15 C ATOM 294 OE1 GLU A 18 10.165 -1.930 -11.622 1.00 18.17 O ATOM 295 OE2 GLU A 18 8.452 -3.284 -11.288 1.00 14.33 O ATOM 0 H GLU A 18 8.215 -2.789 -7.030 1.00 7.29 H new ATOM 0 HA GLU A 18 11.070 -3.500 -6.953 1.00 7.08 H new ATOM 0 HB2 GLU A 18 9.624 -1.521 -8.731 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.352 -1.813 -8.704 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.189 -3.803 -9.822 1.00 12.65 H new ATOM 0 HG3 GLU A 18 9.589 -4.159 -9.200 1.00 12.65 H new ATOM 302 N PRO A 19 11.562 -1.178 -5.707 1.00 7.24 N ATOM 303 CA PRO A 19 11.685 -0.023 -4.836 1.00 7.07 C ATOM 304 C PRO A 19 11.099 1.267 -5.384 1.00 6.65 C ATOM 305 O PRO A 19 10.581 2.088 -4.654 1.00 6.37 O ATOM 306 CB PRO A 19 13.127 0.064 -4.658 1.00 7.61 C ATOM 307 CG PRO A 19 13.749 -1.334 -4.729 1.00 8.16 C ATOM 308 CD PRO A 19 12.741 -2.060 -5.627 1.00 7.49 C ATOM 0 HA PRO A 19 11.114 -0.147 -3.916 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.559 0.703 -5.428 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.356 0.524 -3.697 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.749 -1.318 -5.161 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.834 -1.798 -3.746 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.160 -2.242 -6.617 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.475 -3.031 -5.210 1.00 7.49 H new ATOM 316 N SER A 20 11.140 1.401 -6.758 1.00 6.80 N ATOM 317 CA SER A 20 10.676 2.595 -7.482 1.00 6.28 C ATOM 318 C SER A 20 9.229 2.481 -7.890 1.00 8.45 C ATOM 319 O SER A 20 8.710 3.262 -8.680 1.00 7.26 O ATOM 320 CB SER A 20 11.482 2.843 -8.766 1.00 8.57 C ATOM 321 OG SER A 20 12.883 2.830 -8.474 1.00 11.13 O ATOM 0 H SER A 20 11.500 0.671 -7.373 1.00 6.80 H new ATOM 0 HA SER A 20 10.812 3.420 -6.783 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.249 2.077 -9.505 1.00 8.57 H new ATOM 0 HB3 SER A 20 11.202 3.802 -9.202 1.00 8.57 H new ATOM 0 HG SER A 20 13.390 2.987 -9.298 1.00 11.13 H new ATOM 327 N ASP A 21 8.487 1.539 -7.344 1.00 7.50 N ATOM 328 CA ASP A 21 7.104 1.515 -7.619 1.00 7.70 C ATOM 329 C ASP A 21 6.373 2.484 -6.659 1.00 7.08 C ATOM 330 O ASP A 21 6.558 2.524 -5.497 1.00 8.11 O ATOM 331 CB ASP A 21 6.443 0.139 -7.374 1.00 11.00 C ATOM 332 CG ASP A 21 6.779 -0.970 -8.374 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.398 -0.583 -9.413 1.00 18.03 O ATOM 334 OD2 ASP A 21 6.379 -2.162 -8.223 1.00 14.36 O ATOM 0 H ASP A 21 8.828 0.805 -6.724 1.00 7.50 H new ATOM 0 HA ASP A 21 7.017 1.782 -8.672 1.00 7.70 H new ATOM 0 HB2 ASP A 21 6.726 -0.203 -6.378 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.362 0.277 -7.368 1.00 11.00 H new ATOM 339 N THR A 22 5.480 3.361 -7.204 1.00 5.37 N ATOM 340 CA THR A 22 4.718 4.283 -6.391 1.00 6.01 C ATOM 341 C THR A 22 3.662 3.655 -5.563 1.00 8.01 C ATOM 342 O THR A 22 3.214 2.572 -5.819 1.00 8.11 O ATOM 343 CB THR A 22 4.161 5.442 -7.151 1.00 8.92 C ATOM 344 OG1 THR A 22 3.126 5.104 -8.076 1.00 10.22 O ATOM 345 CG2 THR A 22 5.167 6.324 -7.925 1.00 9.65 C ATOM 0 H THR A 22 5.289 3.428 -8.204 1.00 5.37 H new ATOM 0 HA THR A 22 5.470 4.667 -5.702 1.00 6.01 H new ATOM 0 HB THR A 22 3.769 6.020 -6.314 1.00 8.92 H new ATOM 0 HG1 THR A 22 2.815 5.915 -8.530 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.632 7.127 -8.431 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.888 6.751 -7.228 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.692 5.716 -8.662 1.00 9.65 H new ATOM 353 N ILE A 23 3.151 4.297 -4.448 1.00 8.32 N ATOM 354 CA ILE A 23 2.125 3.867 -3.569 1.00 9.92 C ATOM 355 C ILE A 23 0.808 3.715 -4.411 1.00 10.01 C ATOM 356 O ILE A 23 0.118 2.689 -4.282 1.00 8.71 O ATOM 357 CB ILE A 23 2.037 4.821 -2.458 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.306 4.919 -1.596 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.821 4.568 -1.563 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.809 3.628 -1.026 1.00 12.30 C ATOM 0 H ILE A 23 3.518 5.206 -4.165 1.00 8.32 H new ATOM 0 HA ILE A 23 2.323 2.895 -3.117 1.00 9.92 H new ATOM 0 HB ILE A 23 1.920 5.784 -2.955 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.099 5.361 -2.199 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.111 5.606 -0.773 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.804 5.302 -0.757 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.091 4.657 -2.154 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.883 3.565 -1.140 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.707 3.816 -0.437 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.042 3.188 -0.389 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.045 2.940 -1.837 1.00 12.30 H new ATOM 372 N GLU A 24 0.553 4.598 -5.409 1.00 9.54 N ATOM 373 CA GLU A 24 -0.528 4.332 -6.387 1.00 11.81 C ATOM 374 C GLU A 24 -0.242 3.005 -7.140 1.00 11.14 C ATOM 375 O GLU A 24 -1.169 2.216 -7.213 1.00 10.62 O ATOM 376 CB GLU A 24 -0.571 5.527 -7.395 1.00 19.24 C ATOM 377 CG GLU A 24 -1.548 5.188 -8.583 1.00 27.76 C ATOM 378 CD GLU A 24 -1.655 6.310 -9.584 1.00 32.92 C ATOM 379 OE1 GLU A 24 -1.822 7.523 -9.311 1.00 36.51 O ATOM 380 OE2 GLU A 24 -1.690 5.878 -10.794 1.00 34.80 O ATOM 0 H GLU A 24 1.062 5.470 -5.555 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.487 4.236 -5.879 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.903 6.432 -6.886 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.429 5.726 -7.780 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.200 4.287 -9.089 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.538 4.967 -8.183 1.00 27.76 H new ATOM 387 N ASN A 25 1.004 2.651 -7.646 1.00 9.43 N ATOM 388 CA ASN A 25 1.287 1.428 -8.436 1.00 10.96 C ATOM 389 C ASN A 25 1.078 0.167 -7.520 1.00 9.68 C ATOM 390 O ASN A 25 0.439 -0.763 -7.980 1.00 9.33 O ATOM 391 CB ASN A 25 2.703 1.540 -9.054 1.00 16.78 C ATOM 392 CG ASN A 25 2.838 0.564 -10.176 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.749 -0.650 -10.075 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.303 1.080 -11.364 1.00 24.70 N ATOM 0 H ASN A 25 1.832 3.228 -7.502 1.00 9.43 H new ATOM 0 HA ASN A 25 0.597 1.317 -9.273 1.00 10.96 H new ATOM 0 HB2 ASN A 25 2.873 2.553 -9.418 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.459 1.343 -8.294 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.561 0.453 -12.126 1.00 24.70 H new ATOM 0 HD22 ASN A 25 3.390 2.089 -11.482 1.00 24.70 H new ATOM 401 N VAL A 26 1.561 0.244 -6.259 1.00 6.52 N ATOM 402 CA VAL A 26 1.360 -0.717 -5.229 1.00 5.53 C ATOM 403 C VAL A 26 -0.151 -0.870 -4.849 1.00 4.42 C ATOM 404 O VAL A 26 -0.636 -1.980 -4.779 1.00 3.40 O ATOM 405 CB VAL A 26 2.176 -0.383 -3.969 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.886 -1.531 -2.889 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.677 -0.557 -4.401 1.00 8.12 C ATOM 0 H VAL A 26 2.128 1.033 -5.949 1.00 6.52 H new ATOM 0 HA VAL A 26 1.710 -1.667 -5.633 1.00 5.53 H new ATOM 0 HB VAL A 26 1.946 0.605 -3.571 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.450 -1.326 -1.979 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.821 -1.553 -2.658 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.189 -2.496 -3.294 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.327 -0.336 -3.555 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.845 -1.583 -4.729 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.902 0.127 -5.219 1.00 8.12 H new ATOM 417 N LYS A 27 -0.966 0.173 -4.731 1.00 2.64 N ATOM 418 CA LYS A 27 -2.416 0.039 -4.545 1.00 4.14 C ATOM 419 C LYS A 27 -3.137 -0.546 -5.787 1.00 5.58 C ATOM 420 O LYS A 27 -4.108 -1.282 -5.543 1.00 4.11 O ATOM 421 CB LYS A 27 -3.025 1.369 -4.146 1.00 3.97 C ATOM 422 CG LYS A 27 -2.661 1.745 -2.722 1.00 7.45 C ATOM 423 CD LYS A 27 -3.421 2.984 -2.183 1.00 9.02 C ATOM 424 CE LYS A 27 -3.231 4.244 -2.989 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.854 5.421 -2.363 1.00 15.47 N ATOM 0 H LYS A 27 -0.644 1.140 -4.761 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.563 -0.679 -3.738 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.681 2.147 -4.828 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.109 1.317 -4.243 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.863 0.895 -2.070 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.589 1.938 -2.671 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.485 2.751 -2.145 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.099 3.173 -1.159 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.165 4.429 -3.119 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.653 4.101 -3.984 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -4.058 6.135 -3.092 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.740 5.138 -1.898 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -3.205 5.823 -1.657 1.00 15.47 H new ATOM 439 N ALA A 28 -2.666 -0.274 -7.008 1.00 6.61 N ATOM 440 CA ALA A 28 -3.233 -0.826 -8.238 1.00 7.74 C ATOM 441 C ALA A 28 -2.771 -2.267 -8.503 1.00 9.17 C ATOM 442 O ALA A 28 -3.496 -3.072 -9.107 1.00 11.45 O ATOM 443 CB ALA A 28 -2.713 0.014 -9.415 1.00 7.68 C ATOM 0 H ALA A 28 -1.870 0.344 -7.170 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.318 -0.811 -8.135 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -3.120 -0.375 -10.348 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -3.025 1.051 -9.288 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.625 -0.037 -9.445 1.00 7.68 H new ATOM 449 N LYS A 29 -1.664 -2.740 -7.969 1.00 8.96 N ATOM 450 CA LYS A 29 -1.281 -4.105 -7.736 1.00 7.90 C ATOM 451 C LYS A 29 -2.187 -4.830 -6.765 1.00 6.92 C ATOM 452 O LYS A 29 -2.625 -5.957 -7.018 1.00 6.87 O ATOM 453 CB LYS A 29 0.259 -4.126 -7.433 1.00 10.28 C ATOM 454 CG LYS A 29 0.799 -5.571 -7.056 1.00 14.94 C ATOM 455 CD LYS A 29 2.347 -5.640 -7.101 1.00 19.69 C ATOM 456 CE LYS A 29 2.786 -5.531 -8.546 1.00 22.63 C ATOM 457 NZ LYS A 29 4.247 -5.410 -8.621 1.00 24.98 N ATOM 0 H LYS A 29 -0.934 -2.100 -7.655 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.435 -4.712 -8.628 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.800 -3.758 -8.305 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.472 -3.440 -6.613 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.453 -5.839 -6.058 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.383 -6.305 -7.746 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.780 -4.833 -6.511 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.698 -6.576 -6.667 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.457 -6.409 -9.101 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.317 -4.665 -9.012 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.569 -5.672 -9.575 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.525 -4.428 -8.420 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.684 -6.044 -7.922 1.00 24.98 H new ATOM 471 N ILE A 30 -2.581 -4.191 -5.646 1.00 4.57 N ATOM 472 CA ILE A 30 -3.669 -4.673 -4.770 1.00 5.58 C ATOM 473 C ILE A 30 -4.974 -4.755 -5.509 1.00 7.26 C ATOM 474 O ILE A 30 -5.739 -5.712 -5.359 1.00 9.46 O ATOM 475 CB ILE A 30 -3.762 -3.940 -3.451 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.360 -3.932 -2.764 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.908 -4.326 -2.547 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.317 -3.013 -1.588 1.00 2.00 C ATOM 0 H ILE A 30 -2.153 -3.323 -5.323 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.408 -5.692 -4.484 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.042 -2.913 -3.683 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.108 -4.943 -2.443 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.603 -3.629 -3.488 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.867 -3.732 -1.634 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.853 -4.141 -3.058 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.833 -5.384 -2.295 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.323 -3.040 -1.142 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.542 -1.997 -1.912 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.054 -3.331 -0.851 1.00 2.00 H new ATOM 490 N GLN A 31 -5.380 -3.856 -6.397 1.00 7.06 N ATOM 491 CA GLN A 31 -6.627 -3.829 -7.156 1.00 8.67 C ATOM 492 C GLN A 31 -6.651 -5.021 -8.108 1.00 10.90 C ATOM 493 O GLN A 31 -7.752 -5.595 -8.336 1.00 9.63 O ATOM 494 CB GLN A 31 -6.660 -2.535 -7.907 1.00 9.12 C ATOM 495 CG GLN A 31 -7.961 -2.380 -8.726 1.00 10.76 C ATOM 496 CD GLN A 31 -7.993 -1.133 -9.590 1.00 13.78 C ATOM 497 OE1 GLN A 31 -8.949 -0.387 -9.406 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.036 -0.901 -10.540 1.00 14.76 N ATOM 0 H GLN A 31 -4.792 -3.054 -6.626 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.500 -3.898 -6.508 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.571 -1.705 -7.206 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.801 -2.481 -8.576 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.085 -3.256 -9.363 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.810 -2.360 -8.043 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.260 -1.554 -10.652 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.098 -0.075 -11.136 1.00 14.76 H new ATOM 507 N ASP A 32 -5.473 -5.464 -8.661 1.00 10.93 N ATOM 508 CA ASP A 32 -5.349 -6.698 -9.373 1.00 14.01 C ATOM 509 C ASP A 32 -5.663 -7.924 -8.538 1.00 14.04 C ATOM 510 O ASP A 32 -6.409 -8.805 -8.877 1.00 13.39 O ATOM 511 CB ASP A 32 -3.858 -6.805 -9.861 1.00 18.01 C ATOM 512 CG ASP A 32 -3.723 -7.842 -10.918 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.530 -7.943 -11.888 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.767 -8.658 -10.810 1.00 26.29 O ATOM 0 H ASP A 32 -4.600 -4.940 -8.601 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.072 -6.683 -10.189 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.526 -5.841 -10.246 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.211 -7.051 -9.019 1.00 18.01 H new ATOM 519 N LYS A 33 -5.124 -8.008 -7.347 1.00 14.22 N ATOM 520 CA LYS A 33 -5.405 -9.108 -6.425 1.00 14.00 C ATOM 521 C LYS A 33 -6.873 -9.103 -5.895 1.00 12.37 C ATOM 522 O LYS A 33 -7.513 -10.148 -5.819 1.00 12.17 O ATOM 523 CB LYS A 33 -4.501 -8.872 -5.149 1.00 18.62 C ATOM 524 CG LYS A 33 -2.938 -8.953 -5.390 1.00 24.00 C ATOM 525 CD LYS A 33 -2.486 -10.380 -5.779 1.00 27.61 C ATOM 526 CE LYS A 33 -1.032 -10.559 -5.436 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.519 -11.845 -6.031 1.00 30.06 N ATOM 0 H LYS A 33 -4.472 -7.316 -6.977 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.223 -10.041 -6.957 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.736 -7.891 -4.736 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.772 -9.609 -4.393 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.656 -8.256 -6.179 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.415 -8.641 -4.486 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -3.088 -11.120 -5.252 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.642 -10.544 -6.845 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.454 -9.717 -5.815 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.904 -10.572 -4.354 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.486 -11.962 -5.790 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.062 -12.645 -5.649 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.626 -11.816 -7.065 1.00 30.06 H new ATOM 541 N GLU A 34 -7.466 -7.973 -5.460 1.00 10.11 N ATOM 542 CA GLU A 34 -8.601 -7.838 -4.566 1.00 10.07 C ATOM 543 C GLU A 34 -9.751 -7.016 -5.076 1.00 9.32 C ATOM 544 O GLU A 34 -10.753 -6.948 -4.375 1.00 11.61 O ATOM 545 CB GLU A 34 -8.175 -7.145 -3.196 1.00 14.77 C ATOM 546 CG GLU A 34 -7.141 -7.833 -2.312 1.00 18.75 C ATOM 547 CD GLU A 34 -7.603 -9.197 -1.808 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.717 -9.281 -1.254 1.00 25.19 O ATOM 549 OE2 GLU A 34 -6.932 -10.218 -2.048 1.00 21.95 O ATOM 0 H GLU A 34 -7.122 -7.061 -5.760 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.931 -8.871 -4.455 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.796 -6.151 -3.434 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.078 -7.008 -2.601 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.214 -7.953 -2.873 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.917 -7.193 -1.459 1.00 18.75 H new ATOM 556 N GLY A 35 -9.663 -6.395 -6.261 1.00 7.22 N ATOM 557 CA GLY A 35 -10.747 -5.644 -6.840 1.00 6.29 C ATOM 558 C GLY A 35 -11.184 -4.270 -6.237 1.00 6.93 C ATOM 559 O GLY A 35 -12.339 -3.958 -6.341 1.00 7.41 O ATOM 0 H GLY A 35 -8.822 -6.410 -6.837 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.492 -5.468 -7.885 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.624 -6.291 -6.831 1.00 6.29 H new ATOM 563 N ILE A 36 -10.206 -3.560 -5.645 1.00 5.86 N ATOM 564 CA ILE A 36 -10.635 -2.441 -4.857 1.00 6.07 C ATOM 565 C ILE A 36 -10.045 -1.185 -5.494 1.00 6.36 C ATOM 566 O ILE A 36 -8.821 -1.185 -5.700 1.00 6.18 O ATOM 567 CB ILE A 36 -10.021 -2.421 -3.442 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.153 -3.757 -2.735 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.575 -1.240 -2.610 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.778 -3.835 -1.266 1.00 9.49 C ATOM 0 H ILE A 36 -9.203 -3.735 -5.699 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.722 -2.497 -4.808 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.949 -2.256 -3.552 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.189 -4.083 -2.831 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.540 -4.480 -3.273 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.125 -1.251 -1.617 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.334 -0.300 -3.107 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.657 -1.335 -2.518 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.927 -4.853 -0.906 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.732 -3.555 -1.142 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -10.406 -3.153 -0.693 1.00 9.49 H new ATOM 582 N PRO A 37 -10.755 -0.112 -5.804 1.00 8.65 N ATOM 583 CA PRO A 37 -10.187 1.159 -6.216 1.00 9.18 C ATOM 584 C PRO A 37 -9.057 1.741 -5.417 1.00 9.85 C ATOM 585 O PRO A 37 -9.212 1.928 -4.220 1.00 8.51 O ATOM 586 CB PRO A 37 -11.369 2.123 -6.184 1.00 11.42 C ATOM 587 CG PRO A 37 -12.598 1.250 -6.312 1.00 9.27 C ATOM 588 CD PRO A 37 -12.200 -0.095 -5.633 1.00 8.33 C ATOM 0 HA PRO A 37 -9.710 0.993 -7.182 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.387 2.694 -5.255 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.311 2.844 -7.000 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.458 1.703 -5.819 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.871 1.101 -7.357 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.486 -0.120 -4.581 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.677 -0.950 -6.113 1.00 8.33 H new ATOM 596 N PRO A 38 -7.880 2.106 -6.030 1.00 8.71 N ATOM 597 CA PRO A 38 -6.830 2.848 -5.271 1.00 9.08 C ATOM 598 C PRO A 38 -7.226 4.136 -4.515 1.00 9.28 C ATOM 599 O PRO A 38 -6.528 4.500 -3.571 1.00 6.50 O ATOM 600 CB PRO A 38 -5.823 3.181 -6.393 1.00 10.31 C ATOM 601 CG PRO A 38 -5.851 1.947 -7.245 1.00 10.81 C ATOM 602 CD PRO A 38 -7.288 1.479 -7.195 1.00 12.00 C ATOM 0 HA PRO A 38 -6.487 2.232 -4.439 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.122 4.066 -6.954 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.826 3.376 -5.997 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.541 2.164 -8.267 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.173 1.185 -6.861 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.821 1.763 -8.102 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.341 0.393 -7.121 1.00 12.00 H new ATOM 610 N ASP A 39 -8.272 4.815 -4.982 1.00 11.20 N ATOM 611 CA ASP A 39 -9.022 5.927 -4.416 1.00 14.96 C ATOM 612 C ASP A 39 -9.657 5.562 -3.101 1.00 13.99 C ATOM 613 O ASP A 39 -9.492 6.286 -2.147 1.00 13.75 O ATOM 614 CB ASP A 39 -10.058 6.362 -5.491 1.00 24.16 C ATOM 615 CG ASP A 39 -10.352 7.827 -5.296 1.00 31.06 C ATOM 616 OD1 ASP A 39 -11.087 8.228 -4.385 1.00 35.55 O ATOM 617 OD2 ASP A 39 -9.741 8.601 -6.079 1.00 34.22 O ATOM 0 H ASP A 39 -8.662 4.560 -5.889 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.363 6.762 -4.179 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -9.665 6.183 -6.492 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.972 5.775 -5.398 1.00 24.16 H new ATOM 622 N GLN A 40 -10.316 4.414 -3.005 1.00 11.60 N ATOM 623 CA GLN A 40 -10.806 3.851 -1.784 1.00 10.76 C ATOM 624 C GLN A 40 -9.728 3.408 -0.759 1.00 8.01 C ATOM 625 O GLN A 40 -9.708 3.782 0.409 1.00 8.96 O ATOM 626 CB GLN A 40 -11.625 2.582 -2.123 1.00 11.14 C ATOM 627 CG GLN A 40 -12.352 1.910 -0.992 1.00 14.85 C ATOM 628 CD GLN A 40 -13.356 0.774 -1.414 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.565 0.409 -2.534 1.00 20.52 O ATOM 630 NE2 GLN A 40 -13.905 0.139 -0.367 1.00 18.16 N ATOM 0 H GLN A 40 -10.525 3.836 -3.819 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.379 4.654 -1.320 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.358 2.847 -2.885 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -10.949 1.853 -2.570 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -11.615 1.485 -0.311 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.902 2.668 -0.435 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -13.717 0.463 0.582 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.510 -0.667 -0.520 1.00 18.16 H new ATOM 639 N GLN A 41 -8.741 2.568 -1.195 1.00 6.52 N ATOM 640 CA GLN A 41 -7.538 2.169 -0.422 1.00 3.87 C ATOM 641 C GLN A 41 -6.652 3.321 0.054 1.00 4.79 C ATOM 642 O GLN A 41 -6.548 4.352 -0.601 1.00 6.34 O ATOM 643 CB GLN A 41 -6.665 1.365 -1.315 1.00 4.20 C ATOM 644 CG GLN A 41 -7.203 0.080 -1.855 1.00 3.20 C ATOM 645 CD GLN A 41 -6.075 -0.580 -2.617 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.943 -0.731 -2.174 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.295 -0.897 -3.958 1.00 7.13 N ATOM 0 H GLN A 41 -8.768 2.142 -2.121 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.924 1.649 0.455 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.387 1.992 -2.162 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.748 1.140 -0.770 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.552 -0.563 -1.047 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -8.056 0.262 -2.508 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.224 -0.784 -4.363 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.526 -1.241 -4.533 1.00 7.13 H new ATOM 656 N ARG A 42 -5.928 3.176 1.191 1.00 5.73 N ATOM 657 CA ARG A 42 -4.877 4.001 1.611 1.00 6.97 C ATOM 658 C ARG A 42 -3.883 3.040 2.292 1.00 7.15 C ATOM 659 O ARG A 42 -4.289 2.013 2.910 1.00 7.33 O ATOM 660 CB ARG A 42 -5.221 5.065 2.694 1.00 13.23 C ATOM 661 CG ARG A 42 -6.139 6.112 2.112 1.00 21.27 C ATOM 662 CD ARG A 42 -6.227 7.405 2.960 1.00 26.14 C ATOM 663 NE ARG A 42 -7.290 8.325 2.419 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.608 9.528 2.957 1.00 34.32 C ATOM 665 NH1 ARG A 42 -7.156 9.962 4.163 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.573 10.242 2.331 1.00 36.39 N ATOM 0 H ARG A 42 -6.111 2.418 1.848 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.536 4.554 0.736 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -5.698 4.585 3.549 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.307 5.533 3.060 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.794 6.368 1.110 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.138 5.689 2.007 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -6.451 7.152 3.996 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.263 7.914 2.958 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.805 8.022 1.592 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -6.539 9.370 4.720 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -7.433 10.880 4.511 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -9.023 9.868 1.495 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -8.850 11.154 2.695 1.00 36.39 H new ATOM 680 N LEU A 43 -2.580 3.224 2.051 1.00 4.65 N ATOM 681 CA LEU A 43 -1.601 2.386 2.744 1.00 3.51 C ATOM 682 C LEU A 43 -1.031 3.178 3.890 1.00 5.56 C ATOM 683 O LEU A 43 -0.873 4.400 3.775 1.00 4.19 O ATOM 684 CB LEU A 43 -0.522 1.775 1.765 1.00 3.74 C ATOM 685 CG LEU A 43 -1.011 0.800 0.666 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.092 0.510 -0.269 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.526 -0.509 1.230 1.00 6.41 C ATOM 0 H LEU A 43 -2.192 3.915 1.409 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.088 1.502 3.156 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.009 2.602 1.274 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.220 1.253 2.369 1.00 3.74 H new ATOM 0 HG LEU A 43 -1.838 1.292 0.154 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.256 -0.176 -1.041 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.429 1.437 -0.733 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.920 0.055 0.275 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.855 -1.152 0.414 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.729 -1.005 1.784 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.365 -0.313 1.898 1.00 6.41 H new ATOM 699 N ILE A 44 -0.745 2.544 5.047 1.00 4.58 N ATOM 700 CA ILE A 44 -0.067 3.114 6.195 1.00 5.55 C ATOM 701 C ILE A 44 1.188 2.303 6.443 1.00 5.46 C ATOM 702 O ILE A 44 1.117 1.063 6.383 1.00 6.04 O ATOM 703 CB ILE A 44 -0.887 3.032 7.450 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.190 3.880 7.253 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.177 3.514 8.736 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.198 3.715 8.354 1.00 13.90 C ATOM 0 H ILE A 44 -1.002 1.568 5.197 1.00 4.58 H new ATOM 0 HA ILE A 44 0.131 4.163 5.973 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.090 1.972 7.602 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -1.918 4.933 7.178 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.653 3.602 6.306 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.854 3.414 9.585 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.713 2.909 8.909 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.111 4.559 8.623 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.070 4.334 8.144 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.501 2.670 8.416 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.755 4.021 9.302 1.00 13.90 H new ATOM 718 N PHE A 45 2.334 2.862 6.755 1.00 6.75 N ATOM 719 CA PHE A 45 3.462 2.230 7.323 1.00 4.70 C ATOM 720 C PHE A 45 3.769 2.984 8.614 1.00 6.34 C ATOM 721 O PHE A 45 3.775 4.190 8.614 1.00 5.45 O ATOM 722 CB PHE A 45 4.745 2.471 6.341 1.00 5.51 C ATOM 723 CG PHE A 45 5.880 1.669 6.793 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.908 0.260 6.617 1.00 6.86 C ATOM 725 CD2 PHE A 45 7.059 2.287 7.251 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.140 -0.458 6.815 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.261 1.573 7.414 1.00 6.64 C ATOM 728 CZ PHE A 45 8.269 0.157 7.246 1.00 6.84 C ATOM 0 H PHE A 45 2.496 3.857 6.597 1.00 6.75 H new ATOM 0 HA PHE A 45 3.279 1.167 7.477 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.485 2.203 5.317 1.00 5.51 H new ATOM 0 HB3 PHE A 45 5.015 3.527 6.335 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.010 -0.270 6.336 1.00 6.86 H new ATOM 0 HD2 PHE A 45 7.041 3.341 7.484 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.166 -1.519 6.614 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.173 2.095 7.665 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.159 -0.416 7.458 1.00 6.84 H new ATOM 738 N ALA A 46 3.994 2.261 9.711 1.00 6.53 N ATOM 739 CA ALA A 46 4.412 2.797 10.957 1.00 7.15 C ATOM 740 C ALA A 46 3.636 4.035 11.411 1.00 9.00 C ATOM 741 O ALA A 46 4.177 5.015 11.925 1.00 11.15 O ATOM 742 CB ALA A 46 5.882 3.072 10.867 1.00 8.99 C ATOM 0 H ALA A 46 3.879 1.248 9.731 1.00 6.53 H new ATOM 0 HA ALA A 46 4.196 2.057 11.728 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.233 3.486 11.812 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.414 2.144 10.657 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.070 3.787 10.066 1.00 8.99 H new ATOM 748 N GLY A 47 2.308 4.061 11.191 1.00 9.35 N ATOM 749 CA GLY A 47 1.440 5.126 11.618 1.00 11.68 C ATOM 750 C GLY A 47 1.303 6.313 10.721 1.00 11.14 C ATOM 751 O GLY A 47 0.445 7.171 10.942 1.00 13.93 O ATOM 0 H GLY A 47 1.817 3.315 10.698 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.446 4.707 11.773 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.793 5.477 12.588 1.00 11.68 H new ATOM 755 N LYS A 48 2.081 6.311 9.610 1.00 10.47 N ATOM 756 CA LYS A 48 2.128 7.320 8.593 1.00 8.82 C ATOM 757 C LYS A 48 1.427 6.899 7.374 1.00 7.68 C ATOM 758 O LYS A 48 1.673 5.822 6.848 1.00 6.47 O ATOM 759 CB LYS A 48 3.666 7.471 8.236 1.00 9.74 C ATOM 760 CG LYS A 48 4.477 8.023 9.427 1.00 14.14 C ATOM 761 CD LYS A 48 5.819 8.748 9.041 1.00 16.32 C ATOM 762 CE LYS A 48 6.963 7.924 8.520 1.00 20.04 C ATOM 763 NZ LYS A 48 7.621 7.232 9.562 1.00 23.92 N ATOM 0 H LYS A 48 2.723 5.543 9.415 1.00 10.47 H new ATOM 0 HA LYS A 48 1.658 8.237 8.947 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.068 6.502 7.940 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.777 8.137 7.380 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.850 8.722 9.980 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.708 7.199 10.102 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.583 9.499 8.287 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.172 9.282 9.924 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.593 7.210 7.785 1.00 20.04 H new ATOM 0 HE3 LYS A 48 7.674 8.571 8.006 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.405 6.674 9.167 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.995 7.916 10.250 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.948 6.597 10.036 1.00 23.92 H new ATOM 777 N GLN A 49 0.442 7.665 6.834 1.00 8.89 N ATOM 778 CA GLN A 49 -0.155 7.435 5.543 1.00 7.18 C ATOM 779 C GLN A 49 0.791 7.746 4.406 1.00 8.23 C ATOM 780 O GLN A 49 1.432 8.806 4.400 1.00 9.70 O ATOM 781 CB GLN A 49 -1.550 8.217 5.394 1.00 11.67 C ATOM 782 CG GLN A 49 -2.752 7.605 6.121 1.00 15.82 C ATOM 783 CD GLN A 49 -3.992 8.530 6.139 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.554 8.855 5.099 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.430 8.880 7.358 1.00 20.67 N ATOM 0 H GLN A 49 0.050 8.473 7.317 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.370 6.368 5.479 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.412 9.235 5.758 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.791 8.288 4.333 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -3.017 6.663 5.641 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.467 7.371 7.147 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.920 8.580 8.189 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.273 9.446 7.454 1.00 20.67 H new ATOM 794 N LEU A 50 0.882 6.811 3.414 1.00 6.51 N ATOM 795 CA LEU A 50 1.826 6.996 2.351 1.00 7.41 C ATOM 796 C LEU A 50 1.080 7.574 1.104 1.00 8.27 C ATOM 797 O LEU A 50 0.066 7.023 0.673 1.00 8.34 O ATOM 798 CB LEU A 50 2.488 5.703 2.015 1.00 7.13 C ATOM 799 CG LEU A 50 3.031 4.894 3.151 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.542 3.521 2.641 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.999 5.660 4.109 1.00 9.11 C ATOM 0 H LEU A 50 0.320 5.962 3.357 1.00 6.51 H new ATOM 0 HA LEU A 50 2.599 7.697 2.666 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.769 5.086 1.475 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.308 5.912 1.328 1.00 7.13 H new ATOM 0 HG LEU A 50 2.199 4.687 3.825 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.934 2.944 3.479 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.719 2.976 2.178 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.332 3.677 1.907 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.337 4.988 4.898 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.860 6.020 3.545 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.476 6.507 4.553 1.00 9.11 H new ATOM 813 N GLU A 51 1.583 8.667 0.567 1.00 9.43 N ATOM 814 CA GLU A 51 1.070 9.478 -0.512 1.00 11.90 C ATOM 815 C GLU A 51 1.268 8.785 -1.903 1.00 11.49 C ATOM 816 O GLU A 51 2.324 8.310 -2.312 1.00 9.88 O ATOM 817 CB GLU A 51 1.824 10.864 -0.484 1.00 16.56 C ATOM 818 CG GLU A 51 1.550 11.733 -1.799 1.00 26.06 C ATOM 819 CD GLU A 51 2.215 13.107 -1.695 1.00 29.86 C ATOM 820 OE1 GLU A 51 3.464 13.185 -1.812 1.00 33.44 O ATOM 821 OE2 GLU A 51 1.426 14.085 -1.641 1.00 32.13 O ATOM 0 H GLU A 51 2.461 9.049 0.919 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.002 9.618 -0.375 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.509 11.428 0.394 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.895 10.690 -0.383 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.931 11.206 -2.674 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.476 11.854 -1.942 1.00 26.06 H new ATOM 828 N ASP A 52 0.206 8.720 -2.697 1.00 12.71 N ATOM 829 CA ASP A 52 -0.011 8.029 -3.885 1.00 16.56 C ATOM 830 C ASP A 52 1.109 8.193 -4.899 1.00 15.83 C ATOM 831 O ASP A 52 1.450 7.278 -5.653 1.00 17.21 O ATOM 832 CB ASP A 52 -1.355 8.394 -4.516 1.00 21.05 C ATOM 833 CG ASP A 52 -2.469 7.800 -3.766 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.693 8.227 -2.611 1.00 25.82 O ATOM 835 OD2 ASP A 52 -3.216 6.982 -4.353 1.00 28.37 O ATOM 0 H ASP A 52 -0.630 9.247 -2.447 1.00 12.71 H new ATOM 0 HA ASP A 52 -0.028 6.976 -3.603 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.466 9.478 -4.541 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.382 8.047 -5.549 1.00 21.05 H new ATOM 840 N GLY A 53 1.667 9.416 -4.974 1.00 15.00 N ATOM 841 CA GLY A 53 2.695 9.827 -5.986 1.00 11.77 C ATOM 842 C GLY A 53 4.076 9.425 -5.510 1.00 11.10 C ATOM 843 O GLY A 53 5.086 9.600 -6.184 1.00 11.25 O ATOM 0 H GLY A 53 1.422 10.168 -4.330 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.481 9.358 -6.946 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.654 10.905 -6.142 1.00 11.77 H new ATOM 847 N ARG A 54 4.209 8.934 -4.258 1.00 8.53 N ATOM 848 CA ARG A 54 5.459 8.622 -3.626 1.00 9.05 C ATOM 849 C ARG A 54 5.926 7.246 -3.944 1.00 8.96 C ATOM 850 O ARG A 54 5.115 6.284 -4.069 1.00 11.60 O ATOM 851 CB ARG A 54 5.401 8.806 -2.070 1.00 7.97 C ATOM 852 CG ARG A 54 5.240 10.263 -1.667 1.00 9.62 C ATOM 853 CD ARG A 54 6.491 11.089 -1.784 1.00 12.20 C ATOM 854 NE ARG A 54 6.060 12.469 -1.407 1.00 18.23 N ATOM 855 CZ ARG A 54 6.881 13.438 -0.940 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.210 13.254 -0.886 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.447 14.659 -0.691 1.00 23.38 N ATOM 0 H ARG A 54 3.405 8.746 -3.659 1.00 8.53 H new ATOM 0 HA ARG A 54 6.176 9.334 -4.034 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.570 8.226 -1.669 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.312 8.407 -1.625 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.464 10.714 -2.286 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.889 10.304 -0.636 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.274 10.722 -1.120 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.893 11.061 -2.797 1.00 12.20 H new ATOM 0 HE ARG A 54 5.071 12.698 -1.509 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.616 12.373 -1.200 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.814 13.996 -0.531 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.467 14.894 -0.850 1.00 23.38 H new ATOM 0 HH22 ARG A 54 7.091 15.367 -0.339 1.00 23.38 H new ATOM 871 N THR A 55 7.223 7.013 -4.124 1.00 9.05 N ATOM 872 CA THR A 55 7.784 5.658 -4.262 1.00 9.03 C ATOM 873 C THR A 55 7.841 5.033 -2.840 1.00 8.15 C ATOM 874 O THR A 55 7.836 5.768 -1.828 1.00 5.91 O ATOM 875 CB THR A 55 9.206 5.510 -4.904 1.00 11.15 C ATOM 876 OG1 THR A 55 10.184 6.295 -4.260 1.00 11.95 O ATOM 877 CG2 THR A 55 9.121 5.907 -6.403 1.00 11.71 C ATOM 0 H THR A 55 7.922 7.754 -4.179 1.00 9.05 H new ATOM 0 HA THR A 55 7.120 5.159 -4.968 1.00 9.03 H new ATOM 0 HB THR A 55 9.514 4.470 -4.791 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.076 6.003 -4.542 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.105 5.808 -6.862 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.415 5.252 -6.913 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.783 6.940 -6.487 1.00 11.71 H new ATOM 885 N LEU A 56 8.025 3.729 -2.732 1.00 6.91 N ATOM 886 CA LEU A 56 8.625 2.962 -1.644 1.00 8.29 C ATOM 887 C LEU A 56 10.051 3.350 -1.280 1.00 8.05 C ATOM 888 O LEU A 56 10.413 3.494 -0.113 1.00 10.17 O ATOM 889 CB LEU A 56 8.621 1.450 -1.919 1.00 6.60 C ATOM 890 CG LEU A 56 7.281 0.848 -2.289 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.401 -0.507 -2.951 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.339 0.678 -0.999 1.00 8.64 C ATOM 0 H LEU A 56 7.726 3.110 -3.486 1.00 6.91 H new ATOM 0 HA LEU A 56 7.981 3.213 -0.801 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.325 1.245 -2.726 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.995 0.938 -1.032 1.00 6.60 H new ATOM 0 HG LEU A 56 6.842 1.550 -2.998 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.407 -0.884 -3.191 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.985 -0.414 -3.867 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.898 -1.201 -2.273 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.386 0.244 -1.299 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.825 0.022 -0.277 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.166 1.653 -0.544 1.00 8.64 H new ATOM 904 N SER A 57 10.795 3.692 -2.300 1.00 8.92 N ATOM 905 CA SER A 57 12.171 4.214 -2.103 1.00 9.00 C ATOM 906 C SER A 57 12.239 5.555 -1.389 1.00 9.44 C ATOM 907 O SER A 57 13.272 5.877 -0.794 1.00 10.91 O ATOM 908 CB SER A 57 13.048 4.290 -3.385 1.00 10.32 C ATOM 909 OG SER A 57 12.506 5.268 -4.329 1.00 13.59 O ATOM 0 H SER A 57 10.498 3.629 -3.274 1.00 8.92 H new ATOM 0 HA SER A 57 12.593 3.445 -1.456 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.069 4.564 -3.117 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.095 3.309 -3.858 1.00 10.32 H new ATOM 0 HG SER A 57 13.073 5.301 -5.128 1.00 13.59 H new ATOM 915 N ASP A 58 11.191 6.420 -1.387 1.00 9.11 N ATOM 916 CA ASP A 58 11.159 7.692 -0.757 1.00 7.91 C ATOM 917 C ASP A 58 10.885 7.527 0.725 1.00 9.12 C ATOM 918 O ASP A 58 11.231 8.444 1.487 1.00 8.61 O ATOM 919 CB ASP A 58 10.124 8.630 -1.363 1.00 8.41 C ATOM 920 CG ASP A 58 10.286 10.103 -1.070 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.133 10.744 -1.719 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.557 10.637 -0.249 1.00 11.70 O ATOM 0 H ASP A 58 10.315 6.201 -1.862 1.00 9.11 H new ATOM 0 HA ASP A 58 12.137 8.146 -0.916 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.135 8.495 -2.445 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.139 8.320 -1.014 1.00 8.41 H new ATOM 927 N TYR A 59 10.358 6.402 1.201 1.00 7.97 N ATOM 928 CA TYR A 59 10.068 6.234 2.583 1.00 8.45 C ATOM 929 C TYR A 59 11.128 5.250 3.097 1.00 10.98 C ATOM 930 O TYR A 59 11.221 4.830 4.241 1.00 12.95 O ATOM 931 CB TYR A 59 8.675 5.664 2.724 1.00 7.94 C ATOM 932 CG TYR A 59 7.614 6.701 2.455 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.497 7.851 3.241 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.646 6.513 1.384 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.500 8.797 3.044 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.602 7.420 1.203 1.00 6.52 C ATOM 937 CZ TYR A 59 5.541 8.480 2.106 1.00 6.76 C ATOM 938 OH TYR A 59 4.522 9.394 1.824 1.00 7.63 O ATOM 0 H TYR A 59 10.128 5.594 0.623 1.00 7.97 H new ATOM 0 HA TYR A 59 10.096 7.167 3.146 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.552 4.831 2.032 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.546 5.265 3.730 1.00 7.94 H new ATOM 0 HD1 TYR A 59 8.212 8.010 4.035 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.737 5.663 0.724 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.477 9.727 3.593 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.881 7.307 0.407 1.00 6.52 H new ATOM 0 HH TYR A 59 4.853 10.306 1.963 1.00 7.63 H new ATOM 948 N ASN A 60 12.099 4.860 2.250 1.00 12.38 N ATOM 949 CA ASN A 60 13.064 3.838 2.502 1.00 13.94 C ATOM 950 C ASN A 60 12.561 2.445 2.845 1.00 14.16 C ATOM 951 O ASN A 60 13.134 1.805 3.720 1.00 14.26 O ATOM 952 CB ASN A 60 14.215 4.269 3.406 1.00 19.23 C ATOM 953 CG ASN A 60 14.782 5.627 2.973 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.606 6.616 3.653 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.341 5.693 1.745 1.00 24.09 N ATOM 0 H ASN A 60 12.215 5.288 1.331 1.00 12.38 H new ATOM 0 HA ASN A 60 13.460 3.709 1.495 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.868 4.329 4.437 1.00 19.23 H new ATOM 0 HB3 ASN A 60 15.004 3.517 3.378 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.629 6.594 1.364 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.475 4.842 1.199 1.00 24.09 H new ATOM 962 N ILE A 61 11.422 2.003 2.201 1.00 11.08 N ATOM 963 CA ILE A 61 10.738 0.768 2.550 1.00 11.78 C ATOM 964 C ILE A 61 11.393 -0.408 1.880 1.00 13.74 C ATOM 965 O ILE A 61 11.622 -0.385 0.689 1.00 14.60 O ATOM 966 CB ILE A 61 9.200 0.873 2.299 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.515 1.799 3.239 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.585 -0.550 2.233 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.051 2.151 3.068 1.00 11.42 C ATOM 0 H ILE A 61 10.981 2.513 1.435 1.00 11.08 H new ATOM 0 HA ILE A 61 10.838 0.598 3.622 1.00 11.78 H new ATOM 0 HB ILE A 61 9.035 1.341 1.328 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.626 1.378 4.238 1.00 11.56 H new ATOM 0 HG13 ILE A 61 9.071 2.736 3.224 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.512 -0.475 2.058 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.047 -1.109 1.419 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.763 -1.068 3.176 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.748 2.839 3.857 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.901 2.623 2.097 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.449 1.244 3.127 1.00 11.42 H new ATOM 981 N GLN A 62 11.748 -1.453 2.645 1.00 13.97 N ATOM 982 CA GLN A 62 12.637 -2.576 2.212 1.00 15.52 C ATOM 983 C GLN A 62 11.978 -3.938 2.153 1.00 13.94 C ATOM 984 O GLN A 62 10.820 -4.163 2.556 1.00 12.15 O ATOM 985 CB GLN A 62 13.833 -2.597 3.145 1.00 19.53 C ATOM 986 CG GLN A 62 14.593 -1.251 3.011 1.00 26.38 C ATOM 987 CD GLN A 62 15.899 -1.340 3.792 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.964 -1.803 3.285 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.827 -0.865 5.031 1.00 32.71 N ATOM 0 H GLN A 62 11.424 -1.555 3.607 1.00 13.97 H new ATOM 0 HA GLN A 62 12.925 -2.382 1.179 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.507 -2.746 4.174 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.492 -3.429 2.896 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.795 -1.036 1.962 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.981 -0.433 3.392 1.00 26.38 H new ATOM 0 HE21 GLN A 62 14.942 -0.504 5.388 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.656 -0.861 5.625 1.00 32.71 H new ATOM 998 N LYS A 63 12.727 -4.971 1.668 1.00 11.73 N ATOM 999 CA LYS A 63 12.274 -6.368 1.766 1.00 11.97 C ATOM 1000 C LYS A 63 11.793 -6.799 3.170 1.00 10.41 C ATOM 1001 O LYS A 63 12.435 -6.576 4.199 1.00 9.59 O ATOM 1002 CB LYS A 63 13.329 -7.400 1.200 1.00 13.73 C ATOM 1003 CG LYS A 63 14.623 -7.500 2.136 1.00 16.98 C ATOM 1004 CD LYS A 63 15.820 -7.923 1.286 1.00 20.19 C ATOM 1005 CE LYS A 63 16.973 -8.059 2.242 1.00 23.42 C ATOM 1006 NZ LYS A 63 18.106 -8.283 1.410 1.00 25.97 N ATOM 0 H LYS A 63 13.633 -4.853 1.214 1.00 11.73 H new ATOM 0 HA LYS A 63 11.393 -6.391 1.124 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.866 -8.383 1.114 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.629 -7.100 0.196 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.819 -6.539 2.611 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.455 -8.222 2.935 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.623 -8.865 0.774 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.035 -7.181 0.517 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.096 -7.159 2.845 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.819 -8.888 2.933 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.955 -8.389 2.001 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.962 -9.149 0.853 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 18.230 -7.475 0.767 1.00 25.97 H new ATOM 1020 N GLU A 64 10.664 -7.531 3.209 1.00 10.04 N ATOM 1021 CA GLU A 64 10.147 -8.167 4.468 1.00 10.94 C ATOM 1022 C GLU A 64 9.272 -7.173 5.297 1.00 9.74 C ATOM 1023 O GLU A 64 8.718 -7.528 6.320 1.00 9.42 O ATOM 1024 CB GLU A 64 11.197 -8.897 5.367 1.00 18.31 C ATOM 1025 CG GLU A 64 11.923 -9.991 4.551 1.00 24.16 C ATOM 1026 CD GLU A 64 12.672 -10.893 5.459 1.00 29.00 C ATOM 1027 OE1 GLU A 64 13.730 -10.485 5.904 1.00 31.72 O ATOM 1028 OE2 GLU A 64 12.120 -11.999 5.795 1.00 32.61 O ATOM 0 H GLU A 64 10.081 -7.706 2.390 1.00 10.04 H new ATOM 0 HA GLU A 64 9.521 -8.980 4.101 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.921 -8.178 5.752 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.702 -9.343 6.229 1.00 18.31 H new ATOM 0 HG2 GLU A 64 11.199 -10.565 3.972 1.00 24.16 H new ATOM 0 HG3 GLU A 64 12.607 -9.530 3.838 1.00 24.16 H new ATOM 1035 N SER A 65 9.064 -5.958 4.746 1.00 6.85 N ATOM 1036 CA SER A 65 8.335 -4.862 5.412 1.00 6.90 C ATOM 1037 C SER A 65 6.888 -5.232 5.610 1.00 4.72 C ATOM 1038 O SER A 65 6.217 -5.913 4.824 1.00 3.91 O ATOM 1039 CB SER A 65 8.460 -3.490 4.687 1.00 7.28 C ATOM 1040 OG SER A 65 9.870 -3.100 4.758 1.00 10.56 O ATOM 0 H SER A 65 9.402 -5.710 3.816 1.00 6.85 H new ATOM 0 HA SER A 65 8.812 -4.729 6.383 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.133 -3.570 3.650 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.828 -2.742 5.164 1.00 7.28 H new ATOM 0 HG SER A 65 10.389 -3.633 4.121 1.00 10.56 H new ATOM 1046 N THR A 66 6.314 -4.681 6.686 1.00 4.48 N ATOM 1047 CA THR A 66 4.848 -4.840 7.000 1.00 3.80 C ATOM 1048 C THR A 66 4.161 -3.551 6.851 1.00 4.60 C ATOM 1049 O THR A 66 4.482 -2.483 7.401 1.00 5.33 O ATOM 1050 CB THR A 66 4.577 -5.365 8.356 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.326 -6.560 8.610 1.00 2.15 O ATOM 1052 CG2 THR A 66 3.067 -5.755 8.522 1.00 3.40 C ATOM 0 H THR A 66 6.823 -4.117 7.367 1.00 4.48 H new ATOM 0 HA THR A 66 4.472 -5.576 6.289 1.00 3.80 H new ATOM 0 HB THR A 66 4.857 -4.571 9.048 1.00 2.85 H new ATOM 0 HG1 THR A 66 5.129 -6.884 9.514 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.899 -6.138 9.529 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.444 -4.876 8.359 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.807 -6.523 7.794 1.00 3.40 H new ATOM 1060 N LEU A 67 3.060 -3.505 6.030 1.00 4.17 N ATOM 1061 CA LEU A 67 2.283 -2.322 5.718 1.00 3.85 C ATOM 1062 C LEU A 67 0.909 -2.536 6.184 1.00 3.80 C ATOM 1063 O LEU A 67 0.385 -3.660 6.180 1.00 5.54 O ATOM 1064 CB LEU A 67 2.212 -2.094 4.215 1.00 7.18 C ATOM 1065 CG LEU A 67 3.306 -1.084 3.743 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.734 -1.580 3.862 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.027 -0.639 2.359 1.00 11.66 C ATOM 0 H LEU A 67 2.701 -4.339 5.565 1.00 4.17 H new ATOM 0 HA LEU A 67 2.755 -1.465 6.198 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.341 -3.043 3.694 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.225 -1.716 3.948 1.00 7.18 H new ATOM 0 HG LEU A 67 3.240 -0.244 4.435 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.418 -0.808 3.510 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.953 -1.811 4.904 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.859 -2.478 3.257 1.00 8.12 H new ATOM 0 HD21 LEU A 67 3.796 0.065 2.041 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.026 -1.502 1.693 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.053 -0.152 2.323 1.00 11.66 H new ATOM 1079 N HIS A 68 0.143 -1.470 6.383 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.231 -1.589 6.827 1.00 4.17 C ATOM 1081 C HIS A 68 -2.258 -0.905 5.927 1.00 5.32 C ATOM 1082 O HIS A 68 -2.231 0.306 5.728 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.353 -1.024 8.294 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.392 -1.821 9.013 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.868 -1.364 9.388 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.509 -3.075 9.525 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.416 -2.366 10.126 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.620 -3.438 10.245 1.00 16.30 N ATOM 0 H HIS A 68 0.457 -0.510 6.241 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.469 -2.652 6.786 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.116 0.039 8.341 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.360 -1.144 8.693 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -1.373 -3.709 9.388 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.397 -2.304 10.573 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.801 -4.309 10.744 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.129 -1.711 5.320 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.129 -1.311 4.385 1.00 3.97 C ATOM 1098 C LEU A 69 -5.329 -0.896 5.125 1.00 5.07 C ATOM 1099 O LEU A 69 -5.866 -1.584 6.033 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.521 -2.508 3.437 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.619 -2.350 2.331 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.488 -1.057 1.542 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.565 -3.581 1.414 1.00 9.96 C ATOM 0 H LEU A 69 -3.139 -2.716 5.492 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.736 -0.492 3.782 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.608 -2.826 2.934 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.834 -3.331 4.079 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.593 -2.289 2.817 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.277 -1.007 0.792 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.576 -0.207 2.219 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.516 -1.028 1.049 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.323 -3.489 0.636 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.579 -3.649 0.953 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.754 -4.480 2.000 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.722 0.352 4.840 1.00 4.29 N ATOM 1116 CA VAL A 70 -6.947 0.896 5.428 1.00 6.26 C ATOM 1117 C VAL A 70 -7.775 1.316 4.229 1.00 9.22 C ATOM 1118 O VAL A 70 -7.302 1.775 3.206 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.901 1.994 6.562 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.139 1.460 7.848 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.157 3.176 5.973 1.00 8.54 C ATOM 0 H VAL A 70 -5.221 0.989 4.221 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.368 0.107 6.051 1.00 6.26 H new ATOM 0 HB VAL A 70 -7.908 2.263 6.879 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.124 2.238 8.611 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -6.653 0.581 8.237 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.116 1.194 7.581 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.093 3.972 6.715 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.152 2.867 5.685 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -6.690 3.541 5.095 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.129 1.197 4.367 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.060 1.632 3.372 1.00 16.06 C ATOM 1133 C LEU A 71 -10.909 2.812 3.861 1.00 18.09 C ATOM 1134 O LEU A 71 -11.355 2.815 5.031 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.140 0.563 3.028 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.500 -0.725 2.506 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.548 -1.830 2.117 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.562 -0.442 1.306 1.00 19.57 C ATOM 0 H LEU A 71 -9.571 0.789 5.191 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.421 1.869 2.521 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.733 0.343 3.916 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.824 0.962 2.279 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.914 -1.118 3.337 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.026 -2.716 1.755 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.143 -2.092 2.992 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.204 -1.450 1.334 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.123 -1.377 0.959 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.133 0.013 0.497 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.768 0.238 1.617 1.00 19.57 H new