USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=16 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 7 THR OG1 : rot 180:sc= 0.0408 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 165:sc= 1.21 (180deg=0.899) USER MOD Single : A 2 GLN : amide:sc= -0.0263 X(o=-0.026,f=0.32) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 142:sc= 0.964 (180deg=-0.93!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.079 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0.763 K(o=0.76,f=-2.4!) USER MOD Single : A 27 LYS NZ :NH3+ -134:sc= 1.25 (180deg=-0.761) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0.529 (180deg=0.529) USER MOD Single : A 31 GLN : amide:sc= -0.438 K(o=-0.44,f=-1.7) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 41 GLN : amide:sc= 1.43 K(o=1.4,f=-3.2!) USER MOD Single : A 48 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.065) USER MOD Single : A 49 GLN : amide:sc= -0.588 K(o=-0.59,f=-1.6) USER MOD Single : A 55 THR OG1 : rot -34:sc= 1.21 USER MOD Single : A 57 SER OG : rot 62:sc= 0.877 USER MOD Single : A 59 TYR OH : rot 90:sc= 0.00117 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 96:sc= 1.26 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= -0.759! C(o=-0.76!,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.063 -7.242 -5.161 1.00 9.67 N ATOM 2 CA MET A 1 11.860 -7.767 -3.747 1.00 10.38 C ATOM 3 C MET A 1 10.348 -7.944 -3.380 1.00 9.62 C ATOM 4 O MET A 1 9.518 -7.749 -4.240 1.00 9.62 O ATOM 5 CB MET A 1 12.504 -6.769 -2.746 1.00 13.77 C ATOM 6 CG MET A 1 11.628 -5.491 -2.508 1.00 16.29 C ATOM 7 SD MET A 1 12.685 -4.211 -1.739 1.00 17.17 S ATOM 8 CE MET A 1 11.339 -3.013 -1.487 1.00 16.11 C ATOM 0 H1 MET A 1 13.041 -6.905 -5.269 1.00 9.67 H new ATOM 0 H2 MET A 1 11.883 -8.005 -5.844 1.00 9.67 H new ATOM 0 H3 MET A 1 11.404 -6.457 -5.338 1.00 9.67 H new ATOM 0 HA MET A 1 12.329 -8.749 -3.691 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.668 -7.273 -1.794 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.482 -6.468 -3.120 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.218 -5.130 -3.451 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.782 -5.725 -1.862 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.736 -2.114 -1.016 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.898 -2.754 -2.449 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.576 -3.453 -0.844 1.00 16.11 H new ATOM 20 N GLN A 2 10.000 -8.479 -2.162 1.00 9.27 N ATOM 21 CA GLN A 2 8.672 -8.750 -1.696 1.00 9.07 C ATOM 22 C GLN A 2 8.362 -8.033 -0.391 1.00 8.72 C ATOM 23 O GLN A 2 9.242 -7.783 0.397 1.00 8.22 O ATOM 24 CB GLN A 2 8.551 -10.304 -1.551 1.00 14.46 C ATOM 25 CG GLN A 2 7.190 -10.752 -0.981 1.00 17.01 C ATOM 26 CD GLN A 2 7.262 -12.270 -0.954 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.343 -12.822 0.147 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.294 -12.933 -2.143 1.00 19.49 N ATOM 0 H GLN A 2 10.707 -8.732 -1.472 1.00 9.27 H new ATOM 0 HA GLN A 2 7.938 -8.372 -2.408 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.700 -10.767 -2.526 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.348 -10.666 -0.901 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.026 -10.346 0.017 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.366 -10.406 -1.605 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.222 -12.414 -3.018 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.390 -13.948 -2.158 1.00 19.49 H new ATOM 37 N ILE A 3 7.097 -7.719 -0.143 1.00 5.87 N ATOM 38 CA ILE A 3 6.522 -6.986 1.057 1.00 5.07 C ATOM 39 C ILE A 3 5.228 -7.663 1.369 1.00 4.01 C ATOM 40 O ILE A 3 4.709 -8.415 0.565 1.00 4.61 O ATOM 41 CB ILE A 3 6.450 -5.455 0.837 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.518 -4.929 -0.346 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.941 -4.933 0.690 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.247 -3.415 -0.332 1.00 10.83 C ATOM 0 H ILE A 3 6.363 -7.974 -0.804 1.00 5.87 H new ATOM 0 HA ILE A 3 7.169 -7.050 1.932 1.00 5.07 H new ATOM 0 HB ILE A 3 5.944 -5.040 1.708 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.980 -5.192 -1.298 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.564 -5.455 -0.299 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.935 -3.854 0.533 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.499 -5.164 1.598 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.415 -5.421 -0.162 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.605 -3.152 -1.173 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.753 -3.142 0.601 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.191 -2.876 -0.414 1.00 10.83 H new ATOM 56 N PHE A 4 4.688 -7.368 2.554 1.00 4.55 N ATOM 57 CA PHE A 4 3.441 -7.933 3.091 1.00 4.68 C ATOM 58 C PHE A 4 2.492 -6.770 3.421 1.00 5.30 C ATOM 59 O PHE A 4 2.842 -5.796 4.034 1.00 5.58 O ATOM 60 CB PHE A 4 3.674 -8.703 4.409 1.00 4.83 C ATOM 61 CG PHE A 4 4.569 -9.871 4.056 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.232 -10.905 3.129 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.775 -9.984 4.703 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.204 -11.800 2.581 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.728 -10.927 4.341 1.00 10.61 C ATOM 66 CZ PHE A 4 6.459 -11.805 3.263 1.00 8.90 C ATOM 0 H PHE A 4 5.123 -6.703 3.194 1.00 4.55 H new ATOM 0 HA PHE A 4 3.036 -8.615 2.344 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.143 -8.064 5.157 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.730 -9.048 4.832 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.200 -11.015 2.830 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.990 -9.315 5.523 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.005 -12.422 1.721 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.664 -10.990 4.876 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.225 -12.498 2.947 1.00 8.90 H new ATOM 76 N VAL A 5 1.289 -6.762 2.941 1.00 4.44 N ATOM 77 CA VAL A 5 0.252 -5.719 3.280 1.00 3.87 C ATOM 78 C VAL A 5 -0.826 -6.488 4.069 1.00 4.93 C ATOM 79 O VAL A 5 -1.170 -7.590 3.700 1.00 6.84 O ATOM 80 CB VAL A 5 -0.276 -5.117 1.973 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.460 -4.151 2.259 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.824 -4.454 1.222 1.00 9.13 C ATOM 0 H VAL A 5 0.950 -7.470 2.290 1.00 4.44 H new ATOM 0 HA VAL A 5 0.626 -4.884 3.872 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.659 -5.918 1.341 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.823 -3.732 1.320 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.266 -4.698 2.748 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.122 -3.344 2.910 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.431 -4.032 0.297 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.252 -3.657 1.831 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.597 -5.186 0.987 1.00 9.13 H new ATOM 92 N LYS A 6 -1.297 -5.902 5.190 1.00 6.04 N ATOM 93 CA LYS A 6 -2.266 -6.547 6.055 1.00 6.12 C ATOM 94 C LYS A 6 -3.534 -5.720 6.419 1.00 6.57 C ATOM 95 O LYS A 6 -3.463 -4.602 6.982 1.00 5.76 O ATOM 96 CB LYS A 6 -1.651 -6.901 7.405 1.00 7.45 C ATOM 97 CG LYS A 6 -0.738 -8.176 7.292 1.00 11.12 C ATOM 98 CD LYS A 6 -0.252 -8.630 8.623 1.00 14.54 C ATOM 99 CE LYS A 6 -1.153 -9.706 9.282 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.495 -10.250 10.492 1.00 20.55 N ATOM 0 H LYS A 6 -1.009 -4.976 5.506 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.563 -7.405 5.452 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.063 -6.060 7.772 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.442 -7.079 8.133 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.297 -8.981 6.815 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.115 -7.956 6.650 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.756 -9.030 8.515 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.184 -7.769 9.288 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -2.117 -9.272 9.547 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.350 -10.510 8.573 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.107 -10.970 10.926 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.414 -10.681 10.229 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.329 -9.481 11.172 1.00 20.55 H new ATOM 114 N THR A 7 -4.671 -6.335 6.163 1.00 7.41 N ATOM 115 CA THR A 7 -5.927 -5.582 6.299 1.00 7.48 C ATOM 116 C THR A 7 -6.300 -5.337 7.808 1.00 8.75 C ATOM 117 O THR A 7 -5.663 -5.888 8.668 1.00 8.58 O ATOM 118 CB THR A 7 -7.090 -6.271 5.533 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.365 -7.601 6.101 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.651 -6.411 4.066 1.00 9.17 C ATOM 0 H THR A 7 -4.765 -7.308 5.872 1.00 7.41 H new ATOM 0 HA THR A 7 -5.766 -4.605 5.843 1.00 7.48 H new ATOM 0 HB THR A 7 -8.001 -5.678 5.614 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.101 -8.021 5.609 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.444 -6.892 3.493 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.451 -5.423 3.650 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.746 -7.017 4.013 1.00 9.17 H new ATOM 128 N LEU A 8 -7.407 -4.559 8.128 1.00 9.84 N ATOM 129 CA LEU A 8 -7.962 -4.302 9.416 1.00 14.15 C ATOM 130 C LEU A 8 -8.296 -5.638 10.150 1.00 17.37 C ATOM 131 O LEU A 8 -8.086 -5.738 11.420 1.00 17.01 O ATOM 132 CB LEU A 8 -9.260 -3.471 9.242 1.00 16.63 C ATOM 133 CG LEU A 8 -9.922 -2.866 10.542 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.010 -1.846 11.155 1.00 19.31 C ATOM 135 CD2 LEU A 8 -11.240 -2.150 10.195 1.00 18.59 C ATOM 0 H LEU A 8 -7.935 -4.084 7.396 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.236 -3.752 10.015 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.043 -2.648 8.562 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.000 -4.103 8.751 1.00 16.63 H new ATOM 0 HG LEU A 8 -10.107 -3.689 11.232 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.475 -1.434 12.051 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -8.064 -2.317 11.421 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -8.828 -1.044 10.439 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -11.681 -1.740 11.103 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -11.041 -1.342 9.491 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -11.933 -2.861 9.744 1.00 18.59 H new ATOM 147 N THR A 9 -8.771 -6.654 9.392 1.00 18.33 N ATOM 148 CA THR A 9 -9.195 -7.943 9.853 1.00 19.24 C ATOM 149 C THR A 9 -8.047 -8.949 9.718 1.00 19.48 C ATOM 150 O THR A 9 -8.239 -10.154 9.970 1.00 23.14 O ATOM 151 CB THR A 9 -10.505 -8.448 9.289 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.634 -8.302 7.895 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.590 -7.578 9.980 1.00 19.70 C ATOM 0 H THR A 9 -8.863 -6.562 8.380 1.00 18.33 H new ATOM 0 HA THR A 9 -9.437 -7.820 10.909 1.00 19.24 H new ATOM 0 HB THR A 9 -10.586 -9.519 9.474 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.503 -8.652 7.608 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.577 -7.878 9.627 1.00 19.70 H new ATOM 0 HG22 THR A 9 -11.533 -7.716 11.060 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.423 -6.528 9.739 1.00 19.70 H new ATOM 161 N GLY A 10 -6.841 -8.538 9.392 1.00 19.43 N ATOM 162 CA GLY A 10 -5.658 -9.402 9.501 1.00 18.74 C ATOM 163 C GLY A 10 -5.293 -10.221 8.275 1.00 17.62 C ATOM 164 O GLY A 10 -4.316 -10.989 8.323 1.00 19.74 O ATOM 0 H GLY A 10 -6.640 -7.601 9.044 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -4.803 -8.777 9.759 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -5.814 -10.088 10.334 1.00 18.74 H new ATOM 168 N LYS A 11 -6.084 -10.168 7.184 1.00 13.56 N ATOM 169 CA LYS A 11 -5.812 -10.910 5.993 1.00 11.91 C ATOM 170 C LYS A 11 -4.535 -10.422 5.307 1.00 10.18 C ATOM 171 O LYS A 11 -4.299 -9.199 5.322 1.00 9.10 O ATOM 172 CB LYS A 11 -6.890 -10.850 4.880 1.00 13.43 C ATOM 173 CG LYS A 11 -6.496 -11.520 3.547 1.00 16.69 C ATOM 174 CD LYS A 11 -7.691 -11.314 2.474 1.00 17.92 C ATOM 175 CE LYS A 11 -7.403 -12.197 1.219 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.238 -11.835 0.039 1.00 21.93 N ATOM 0 H LYS A 11 -6.928 -9.598 7.131 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.753 -11.928 6.379 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.799 -11.323 5.251 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -7.131 -9.805 4.686 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.571 -11.086 3.167 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.309 -12.583 3.702 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.647 -11.590 2.918 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.764 -10.265 2.188 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.350 -12.105 0.952 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.577 -13.243 1.472 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.668 -11.915 -0.827 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.052 -12.479 -0.021 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.577 -10.857 0.141 1.00 21.93 H new ATOM 190 N THR A 12 -3.630 -11.276 4.818 1.00 9.63 N ATOM 191 CA THR A 12 -2.252 -10.937 4.382 1.00 9.85 C ATOM 192 C THR A 12 -2.194 -11.021 2.833 1.00 11.66 C ATOM 193 O THR A 12 -2.624 -12.025 2.212 1.00 12.33 O ATOM 194 CB THR A 12 -1.307 -11.910 4.916 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.428 -12.021 6.330 1.00 10.91 O ATOM 196 CG2 THR A 12 0.177 -11.579 4.599 1.00 9.63 C ATOM 0 H THR A 12 -3.837 -12.268 4.706 1.00 9.63 H new ATOM 0 HA THR A 12 -1.997 -9.939 4.737 1.00 9.85 H new ATOM 0 HB THR A 12 -1.566 -12.847 4.422 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.784 -12.681 6.663 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.821 -12.347 5.028 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.320 -11.548 3.519 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.433 -10.610 5.027 1.00 9.63 H new ATOM 204 N ILE A 13 -1.629 -9.984 2.281 1.00 10.42 N ATOM 205 CA ILE A 13 -1.429 -9.734 0.874 1.00 11.84 C ATOM 206 C ILE A 13 0.079 -9.771 0.582 1.00 10.55 C ATOM 207 O ILE A 13 0.868 -9.020 1.170 1.00 11.92 O ATOM 208 CB ILE A 13 -2.019 -8.367 0.313 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.482 -8.133 0.815 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.854 -8.299 -1.194 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.051 -6.724 0.629 1.00 16.46 C ATOM 0 H ILE A 13 -1.263 -9.222 2.852 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.988 -10.517 0.362 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.446 -7.531 0.715 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.136 -8.836 0.299 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.522 -8.380 1.876 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.262 -7.358 -1.563 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.796 -8.359 -1.447 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.385 -9.131 -1.656 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.070 -6.689 1.015 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.433 -6.008 1.170 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.056 -6.471 -0.431 1.00 16.46 H new ATOM 223 N THR A 14 0.466 -10.686 -0.334 1.00 9.39 N ATOM 224 CA THR A 14 1.872 -10.910 -0.603 1.00 9.63 C ATOM 225 C THR A 14 2.155 -10.234 -1.876 1.00 11.20 C ATOM 226 O THR A 14 1.694 -10.617 -2.943 1.00 11.63 O ATOM 227 CB THR A 14 2.369 -12.361 -0.649 1.00 10.38 C ATOM 228 OG1 THR A 14 2.145 -12.957 0.613 1.00 16.30 O ATOM 229 CG2 THR A 14 3.852 -12.423 -0.978 1.00 11.66 C ATOM 0 H THR A 14 -0.174 -11.262 -0.881 1.00 9.39 H new ATOM 0 HA THR A 14 2.418 -10.512 0.252 1.00 9.63 H new ATOM 0 HB THR A 14 1.825 -12.894 -1.429 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.457 -13.886 0.596 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.176 -13.463 -1.004 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.028 -11.964 -1.951 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.417 -11.886 -0.216 1.00 11.66 H new ATOM 237 N LEU A 15 2.962 -9.112 -1.901 1.00 8.29 N ATOM 238 CA LEU A 15 3.131 -8.281 -3.101 1.00 9.03 C ATOM 239 C LEU A 15 4.581 -8.257 -3.564 1.00 8.59 C ATOM 240 O LEU A 15 5.543 -8.326 -2.785 1.00 7.79 O ATOM 241 CB LEU A 15 2.679 -6.821 -2.829 1.00 11.08 C ATOM 242 CG LEU A 15 1.213 -6.591 -2.463 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.000 -5.149 -2.120 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.343 -6.982 -3.695 1.00 15.27 C ATOM 0 H LEU A 15 3.493 -8.785 -1.094 1.00 8.29 H new ATOM 0 HA LEU A 15 2.512 -8.724 -3.881 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.293 -6.424 -2.021 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.900 -6.230 -3.718 1.00 11.08 H new ATOM 0 HG LEU A 15 0.934 -7.196 -1.600 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.046 -4.988 -1.859 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.631 -4.880 -1.273 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.260 -4.529 -2.978 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.710 -6.827 -3.461 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.620 -6.362 -4.548 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.510 -8.031 -3.940 1.00 15.27 H new ATOM 256 N GLU A 16 4.763 -8.024 -4.855 1.00 11.04 N ATOM 257 CA GLU A 16 6.073 -8.076 -5.481 1.00 11.50 C ATOM 258 C GLU A 16 6.322 -6.643 -6.001 1.00 10.13 C ATOM 259 O GLU A 16 5.535 -6.018 -6.714 1.00 9.83 O ATOM 260 CB GLU A 16 6.073 -8.988 -6.732 1.00 17.22 C ATOM 261 CG GLU A 16 7.344 -9.183 -7.481 1.00 23.33 C ATOM 262 CD GLU A 16 8.402 -10.123 -6.739 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.052 -11.125 -6.094 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.570 -9.962 -7.116 1.00 28.90 O ATOM 0 H GLU A 16 4.005 -7.793 -5.498 1.00 11.04 H new ATOM 0 HA GLU A 16 6.810 -8.449 -4.770 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.719 -9.971 -6.423 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.337 -8.589 -7.430 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.116 -9.611 -8.457 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.801 -8.210 -7.659 1.00 23.33 H new ATOM 271 N VAL A 17 7.502 -6.101 -5.538 1.00 8.99 N ATOM 272 CA VAL A 17 7.772 -4.661 -5.601 1.00 8.85 C ATOM 273 C VAL A 17 9.261 -4.436 -5.980 1.00 8.04 C ATOM 274 O VAL A 17 10.148 -5.321 -5.912 1.00 8.99 O ATOM 275 CB VAL A 17 7.321 -3.878 -4.373 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.825 -4.090 -4.193 1.00 12.05 C ATOM 277 CG2 VAL A 17 8.107 -4.295 -3.112 1.00 10.54 C ATOM 0 H VAL A 17 8.256 -6.651 -5.127 1.00 8.99 H new ATOM 0 HA VAL A 17 7.148 -4.239 -6.389 1.00 8.85 H new ATOM 0 HB VAL A 17 7.525 -2.818 -4.522 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.482 -3.537 -3.318 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.298 -3.733 -5.078 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.622 -5.152 -4.054 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.758 -3.716 -2.257 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.950 -5.356 -2.920 1.00 10.54 H new ATOM 0 HG23 VAL A 17 9.170 -4.108 -3.267 1.00 10.54 H new ATOM 287 N GLU A 18 9.617 -3.193 -6.150 1.00 7.29 N ATOM 288 CA GLU A 18 10.986 -2.618 -6.218 1.00 7.08 C ATOM 289 C GLU A 18 10.913 -1.416 -5.232 1.00 6.45 C ATOM 290 O GLU A 18 9.832 -0.867 -5.052 1.00 5.28 O ATOM 291 CB GLU A 18 11.330 -2.194 -7.615 1.00 10.28 C ATOM 292 CG GLU A 18 11.318 -3.355 -8.648 1.00 12.65 C ATOM 293 CD GLU A 18 12.583 -4.199 -8.759 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.570 -4.011 -8.023 1.00 18.17 O ATOM 295 OE2 GLU A 18 12.569 -5.082 -9.684 1.00 14.33 O ATOM 0 H GLU A 18 8.910 -2.466 -6.258 1.00 7.29 H new ATOM 0 HA GLU A 18 11.770 -3.327 -5.951 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.624 -1.428 -7.936 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.318 -1.734 -7.611 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.489 -4.019 -8.401 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.106 -2.932 -9.630 1.00 12.65 H new ATOM 302 N PRO A 19 11.990 -0.942 -4.691 1.00 7.24 N ATOM 303 CA PRO A 19 12.127 0.384 -3.984 1.00 7.07 C ATOM 304 C PRO A 19 11.617 1.605 -4.702 1.00 6.65 C ATOM 305 O PRO A 19 11.483 2.648 -4.084 1.00 6.37 O ATOM 306 CB PRO A 19 13.642 0.541 -3.739 1.00 7.61 C ATOM 307 CG PRO A 19 14.183 -0.893 -3.744 1.00 8.16 C ATOM 308 CD PRO A 19 13.299 -1.596 -4.753 1.00 7.49 C ATOM 0 HA PRO A 19 11.501 0.345 -3.093 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.109 1.144 -4.517 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.841 1.037 -2.789 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.232 -0.926 -4.037 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.113 -1.353 -2.758 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.721 -1.523 -5.755 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.213 -2.657 -4.520 1.00 7.49 H new ATOM 316 N SER A 20 11.491 1.508 -6.006 1.00 6.80 N ATOM 317 CA SER A 20 11.283 2.562 -6.983 1.00 6.28 C ATOM 318 C SER A 20 9.851 2.570 -7.417 1.00 8.45 C ATOM 319 O SER A 20 9.515 3.438 -8.210 1.00 7.26 O ATOM 320 CB SER A 20 12.217 2.270 -8.138 1.00 8.57 C ATOM 321 OG SER A 20 12.329 0.907 -8.369 1.00 11.13 O ATOM 0 H SER A 20 11.536 0.595 -6.459 1.00 6.80 H new ATOM 0 HA SER A 20 11.496 3.549 -6.572 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.850 2.764 -9.038 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.202 2.686 -7.925 1.00 8.57 H new ATOM 0 HG SER A 20 12.937 0.752 -9.122 1.00 11.13 H new ATOM 327 N ASP A 21 8.976 1.715 -6.799 1.00 7.50 N ATOM 328 CA ASP A 21 7.554 1.618 -7.056 1.00 7.70 C ATOM 329 C ASP A 21 6.871 2.659 -6.208 1.00 7.08 C ATOM 330 O ASP A 21 7.099 2.731 -4.981 1.00 8.11 O ATOM 331 CB ASP A 21 7.052 0.226 -6.666 1.00 11.00 C ATOM 332 CG ASP A 21 7.130 -0.721 -7.919 1.00 15.32 C ATOM 333 OD1 ASP A 21 6.632 -0.340 -8.993 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.695 -1.847 -7.810 1.00 18.03 O ATOM 0 H ASP A 21 9.285 1.059 -6.082 1.00 7.50 H new ATOM 0 HA ASP A 21 7.341 1.779 -8.113 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.656 -0.177 -5.853 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.026 0.285 -6.303 1.00 11.00 H new ATOM 339 N THR A 22 6.071 3.486 -6.862 1.00 5.37 N ATOM 340 CA THR A 22 5.214 4.478 -6.189 1.00 6.01 C ATOM 341 C THR A 22 4.052 3.830 -5.530 1.00 8.01 C ATOM 342 O THR A 22 3.673 2.649 -5.767 1.00 8.11 O ATOM 343 CB THR A 22 4.654 5.581 -7.107 1.00 8.92 C ATOM 344 OG1 THR A 22 4.005 5.016 -8.226 1.00 10.22 O ATOM 345 CG2 THR A 22 5.731 6.537 -7.667 1.00 9.65 C ATOM 0 H THR A 22 5.990 3.497 -7.879 1.00 5.37 H new ATOM 0 HA THR A 22 5.884 4.945 -5.467 1.00 6.01 H new ATOM 0 HB THR A 22 3.972 6.146 -6.472 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.654 5.731 -8.797 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.258 7.285 -8.304 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.242 7.033 -6.842 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.454 5.968 -8.251 1.00 9.65 H new ATOM 353 N ILE A 23 3.384 4.576 -4.592 1.00 8.32 N ATOM 354 CA ILE A 23 2.262 3.948 -3.870 1.00 9.92 C ATOM 355 C ILE A 23 1.075 3.927 -4.785 1.00 10.01 C ATOM 356 O ILE A 23 0.258 3.044 -4.648 1.00 8.71 O ATOM 357 CB ILE A 23 1.923 4.707 -2.628 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.026 4.725 -1.604 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.682 4.142 -1.907 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.540 3.377 -1.093 1.00 12.30 C ATOM 0 H ILE A 23 3.593 5.542 -4.341 1.00 8.32 H new ATOM 0 HA ILE A 23 2.545 2.938 -3.574 1.00 9.92 H new ATOM 0 HB ILE A 23 1.742 5.716 -2.999 1.00 10.78 H new ATOM 0 HG12 ILE A 23 3.870 5.267 -2.029 1.00 11.38 H new ATOM 0 HG13 ILE A 23 2.678 5.299 -0.745 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.482 4.731 -1.012 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.179 4.190 -2.573 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.865 3.105 -1.625 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.331 3.543 -0.362 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.722 2.830 -0.624 1.00 12.30 H new ATOM 0 HD13 ILE A 23 3.933 2.797 -1.928 1.00 12.30 H new ATOM 372 N GLU A 24 1.007 4.821 -5.824 1.00 9.54 N ATOM 373 CA GLU A 24 0.088 4.526 -6.936 1.00 11.81 C ATOM 374 C GLU A 24 0.202 3.113 -7.543 1.00 11.14 C ATOM 375 O GLU A 24 -0.814 2.380 -7.713 1.00 10.62 O ATOM 376 CB GLU A 24 0.307 5.590 -8.005 1.00 19.24 C ATOM 377 CG GLU A 24 -0.621 5.375 -9.218 1.00 27.76 C ATOM 378 CD GLU A 24 -0.469 6.411 -10.320 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.670 6.703 -10.761 1.00 34.80 O ATOM 380 OE2 GLU A 24 -1.477 7.025 -10.791 1.00 36.51 O ATOM 0 H GLU A 24 1.542 5.686 -5.902 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.923 4.547 -6.528 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.127 6.577 -7.579 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.346 5.569 -8.333 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.428 4.387 -9.636 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.655 5.379 -8.873 1.00 27.76 H new ATOM 387 N ASN A 25 1.461 2.758 -7.923 1.00 9.43 N ATOM 388 CA ASN A 25 1.827 1.370 -8.391 1.00 10.96 C ATOM 389 C ASN A 25 1.531 0.265 -7.402 1.00 9.68 C ATOM 390 O ASN A 25 1.142 -0.838 -7.775 1.00 9.33 O ATOM 391 CB ASN A 25 3.333 1.143 -8.609 1.00 16.78 C ATOM 392 CG ASN A 25 3.692 1.766 -10.011 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.830 2.332 -10.688 1.00 25.66 O ATOM 394 ND2 ASN A 25 4.999 1.545 -10.381 1.00 24.70 N ATOM 0 H ASN A 25 2.247 3.407 -7.918 1.00 9.43 H new ATOM 0 HA ASN A 25 1.229 1.325 -9.301 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.913 1.616 -7.817 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.570 0.079 -8.587 1.00 16.78 H new ATOM 0 HD21 ASN A 25 5.332 1.861 -11.292 1.00 24.70 H new ATOM 0 HD22 ASN A 25 5.635 1.065 -9.744 1.00 24.70 H new ATOM 401 N VAL A 26 1.745 0.537 -6.104 1.00 6.52 N ATOM 402 CA VAL A 26 1.481 -0.456 -5.060 1.00 5.53 C ATOM 403 C VAL A 26 -0.054 -0.594 -4.986 1.00 4.42 C ATOM 404 O VAL A 26 -0.532 -1.722 -4.950 1.00 3.40 O ATOM 405 CB VAL A 26 2.206 -0.071 -3.735 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.646 -1.014 -2.631 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.716 -0.356 -4.000 1.00 8.12 C ATOM 0 H VAL A 26 2.097 1.430 -5.759 1.00 6.52 H new ATOM 0 HA VAL A 26 1.893 -1.441 -5.279 1.00 5.53 H new ATOM 0 HB VAL A 26 2.063 0.964 -3.425 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.124 -0.784 -1.679 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.569 -0.869 -2.541 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.852 -2.050 -2.899 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.295 -0.109 -3.110 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.851 -1.411 -4.239 1.00 8.12 H new ATOM 0 HG23 VAL A 26 4.060 0.252 -4.837 1.00 8.12 H new ATOM 417 N LYS A 27 -0.847 0.498 -5.045 1.00 2.64 N ATOM 418 CA LYS A 27 -2.271 0.366 -5.101 1.00 4.14 C ATOM 419 C LYS A 27 -2.884 -0.402 -6.346 1.00 5.58 C ATOM 420 O LYS A 27 -3.867 -1.103 -6.234 1.00 4.11 O ATOM 421 CB LYS A 27 -2.957 1.760 -4.993 1.00 3.97 C ATOM 422 CG LYS A 27 -2.684 2.373 -3.532 1.00 7.45 C ATOM 423 CD LYS A 27 -3.427 3.702 -3.325 1.00 9.02 C ATOM 424 CE LYS A 27 -2.958 4.806 -4.286 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.856 5.944 -4.148 1.00 15.47 N ATOM 0 H LYS A 27 -0.505 1.459 -5.054 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.484 -0.272 -4.243 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.568 2.430 -5.760 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.029 1.665 -5.166 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.000 1.658 -2.773 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.614 2.530 -3.397 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.496 3.539 -3.461 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.283 4.037 -2.298 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -1.934 5.100 -4.056 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.962 4.442 -5.313 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -4.126 6.290 -5.091 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.709 5.652 -3.629 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -3.376 6.704 -3.625 1.00 15.47 H new ATOM 439 N ALA A 28 -2.338 -0.273 -7.475 1.00 6.61 N ATOM 440 CA ALA A 28 -2.692 -1.025 -8.685 1.00 7.74 C ATOM 441 C ALA A 28 -2.494 -2.542 -8.557 1.00 9.17 C ATOM 442 O ALA A 28 -3.372 -3.365 -8.958 1.00 11.45 O ATOM 443 CB ALA A 28 -1.925 -0.457 -9.833 1.00 7.68 C ATOM 0 H ALA A 28 -1.580 0.391 -7.635 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.763 -0.909 -8.853 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.174 -1.003 -10.743 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.183 0.595 -9.958 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.857 -0.547 -9.637 1.00 7.68 H new ATOM 449 N LYS A 29 -1.443 -3.000 -7.887 1.00 8.96 N ATOM 450 CA LYS A 29 -1.232 -4.399 -7.470 1.00 7.90 C ATOM 451 C LYS A 29 -2.223 -4.946 -6.429 1.00 6.92 C ATOM 452 O LYS A 29 -2.723 -6.026 -6.549 1.00 6.87 O ATOM 453 CB LYS A 29 0.305 -4.571 -6.913 1.00 10.28 C ATOM 454 CG LYS A 29 1.422 -4.320 -7.914 1.00 14.94 C ATOM 455 CD LYS A 29 2.750 -3.973 -7.176 1.00 19.69 C ATOM 456 CE LYS A 29 3.878 -3.531 -8.160 1.00 22.63 C ATOM 457 NZ LYS A 29 4.256 -4.674 -8.982 1.00 24.98 N ATOM 0 H LYS A 29 -0.677 -2.389 -7.603 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.412 -4.995 -8.365 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.441 -3.891 -6.072 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.416 -5.584 -6.525 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.565 -5.203 -8.537 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.145 -3.502 -8.579 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.565 -3.175 -6.457 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.085 -4.842 -6.609 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.531 -2.712 -8.789 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.741 -3.163 -7.605 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 5.008 -4.393 -9.643 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.601 -5.442 -8.371 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.429 -5.004 -9.519 1.00 24.98 H new ATOM 471 N ILE A 30 -2.622 -4.074 -5.539 1.00 4.57 N ATOM 472 CA ILE A 30 -3.589 -4.391 -4.528 1.00 5.58 C ATOM 473 C ILE A 30 -5.063 -4.354 -5.081 1.00 7.26 C ATOM 474 O ILE A 30 -5.975 -5.107 -4.665 1.00 9.46 O ATOM 475 CB ILE A 30 -3.458 -3.552 -3.299 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.006 -3.652 -2.812 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.484 -4.060 -2.190 1.00 2.78 C ATOM 478 CD1 ILE A 30 -1.715 -2.615 -1.729 1.00 2.00 C ATOM 0 H ILE A 30 -2.279 -3.114 -5.498 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.367 -5.416 -4.231 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.695 -2.509 -3.509 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -1.819 -4.652 -2.421 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.327 -3.505 -3.652 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.386 -3.446 -1.295 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.502 -3.983 -2.573 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.267 -5.099 -1.943 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -0.679 -2.710 -1.403 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -1.879 -1.615 -2.130 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.379 -2.779 -0.880 1.00 2.00 H new ATOM 490 N GLN A 31 -5.348 -3.531 -6.114 1.00 7.06 N ATOM 491 CA GLN A 31 -6.566 -3.713 -6.845 1.00 8.67 C ATOM 492 C GLN A 31 -6.677 -5.080 -7.519 1.00 10.90 C ATOM 493 O GLN A 31 -7.695 -5.745 -7.400 1.00 9.63 O ATOM 494 CB GLN A 31 -6.808 -2.686 -7.943 1.00 9.12 C ATOM 495 CG GLN A 31 -8.241 -2.729 -8.529 1.00 10.76 C ATOM 496 CD GLN A 31 -8.569 -1.631 -9.551 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.544 -0.929 -9.368 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.877 -1.553 -10.676 1.00 14.76 N ATOM 0 H GLN A 31 -4.756 -2.765 -6.433 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.313 -3.601 -6.059 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.617 -1.689 -7.545 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.091 -2.851 -8.747 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.392 -3.699 -9.002 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.953 -2.661 -7.707 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -7.061 -2.149 -10.815 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -8.160 -0.897 -11.404 1.00 14.76 H new ATOM 507 N ASP A 32 -5.582 -5.554 -8.208 1.00 10.93 N ATOM 508 CA ASP A 32 -5.547 -6.846 -8.861 1.00 14.01 C ATOM 509 C ASP A 32 -5.636 -8.076 -7.939 1.00 14.04 C ATOM 510 O ASP A 32 -6.302 -9.056 -8.136 1.00 13.39 O ATOM 511 CB ASP A 32 -4.241 -6.722 -9.705 1.00 18.01 C ATOM 512 CG ASP A 32 -4.063 -7.937 -10.565 1.00 24.33 C ATOM 513 OD1 ASP A 32 -5.056 -8.473 -11.078 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.896 -8.310 -10.931 1.00 25.17 O ATOM 0 H ASP A 32 -4.716 -5.025 -8.306 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.435 -7.049 -9.459 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -4.286 -5.829 -10.329 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.382 -6.606 -9.044 1.00 18.01 H new ATOM 519 N LYS A 33 -4.914 -8.050 -6.735 1.00 14.22 N ATOM 520 CA LYS A 33 -5.184 -8.972 -5.647 1.00 14.00 C ATOM 521 C LYS A 33 -6.533 -9.001 -4.975 1.00 12.37 C ATOM 522 O LYS A 33 -7.097 -10.053 -4.814 1.00 12.17 O ATOM 523 CB LYS A 33 -4.136 -8.750 -4.500 1.00 18.62 C ATOM 524 CG LYS A 33 -2.660 -9.102 -4.873 1.00 24.00 C ATOM 525 CD LYS A 33 -2.478 -10.597 -5.012 1.00 27.61 C ATOM 526 CE LYS A 33 -0.953 -10.831 -5.128 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.618 -12.282 -5.298 1.00 30.06 N ATOM 0 H LYS A 33 -4.160 -7.390 -6.544 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.132 -9.920 -6.182 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.177 -7.706 -4.189 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.430 -9.351 -3.639 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.390 -8.611 -5.808 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -1.986 -8.720 -4.106 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.889 -11.122 -4.150 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.999 -10.973 -5.892 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.563 -10.267 -5.976 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.459 -10.447 -4.236 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.413 -12.394 -5.372 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.967 -12.817 -4.477 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.068 -12.643 -6.163 1.00 30.06 H new ATOM 541 N GLU A 34 -7.122 -7.866 -4.605 1.00 10.11 N ATOM 542 CA GLU A 34 -8.281 -7.824 -3.695 1.00 10.07 C ATOM 543 C GLU A 34 -9.482 -7.186 -4.261 1.00 9.32 C ATOM 544 O GLU A 34 -10.543 -7.230 -3.617 1.00 11.61 O ATOM 545 CB GLU A 34 -7.897 -7.112 -2.335 1.00 14.77 C ATOM 546 CG GLU A 34 -6.698 -7.813 -1.625 1.00 18.75 C ATOM 547 CD GLU A 34 -7.104 -9.148 -1.040 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.188 -9.227 -0.369 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.382 -10.134 -1.201 1.00 25.19 O ATOM 0 H GLU A 34 -6.815 -6.947 -4.923 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.542 -8.868 -3.521 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.643 -6.070 -2.531 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.761 -7.110 -1.670 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.886 -7.959 -2.338 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.315 -7.169 -0.833 1.00 18.75 H new ATOM 556 N GLY A 35 -9.490 -6.572 -5.447 1.00 7.22 N ATOM 557 CA GLY A 35 -10.651 -5.968 -6.078 1.00 6.29 C ATOM 558 C GLY A 35 -11.016 -4.623 -5.520 1.00 6.93 C ATOM 559 O GLY A 35 -12.166 -4.234 -5.634 1.00 7.41 O ATOM 0 H GLY A 35 -8.646 -6.482 -6.013 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.460 -5.868 -7.146 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.503 -6.639 -5.968 1.00 6.29 H new ATOM 563 N ILE A 36 -10.038 -3.810 -5.015 1.00 5.86 N ATOM 564 CA ILE A 36 -10.405 -2.591 -4.262 1.00 6.07 C ATOM 565 C ILE A 36 -9.956 -1.489 -5.218 1.00 6.36 C ATOM 566 O ILE A 36 -8.783 -1.425 -5.566 1.00 6.18 O ATOM 567 CB ILE A 36 -9.717 -2.446 -2.922 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.634 -3.831 -2.180 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.411 -1.340 -2.011 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.829 -3.811 -0.869 1.00 9.49 C ATOM 0 H ILE A 36 -9.036 -3.974 -5.114 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.462 -2.584 -3.997 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.700 -2.104 -3.114 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.646 -4.173 -1.964 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.187 -4.562 -2.854 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.884 -1.270 -1.059 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.374 -0.376 -2.518 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.450 -1.616 -1.831 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -8.826 -4.808 -0.428 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.804 -3.503 -1.076 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.285 -3.108 -0.172 1.00 9.49 H new ATOM 582 N PRO A 37 -10.799 -0.593 -5.773 1.00 8.65 N ATOM 583 CA PRO A 37 -10.376 0.608 -6.418 1.00 9.18 C ATOM 584 C PRO A 37 -9.218 1.367 -5.713 1.00 9.85 C ATOM 585 O PRO A 37 -9.379 1.529 -4.505 1.00 8.51 O ATOM 586 CB PRO A 37 -11.644 1.393 -6.550 1.00 11.42 C ATOM 587 CG PRO A 37 -12.718 0.359 -6.815 1.00 9.27 C ATOM 588 CD PRO A 37 -12.230 -0.745 -5.847 1.00 8.33 C ATOM 0 HA PRO A 37 -9.907 0.406 -7.381 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.855 1.958 -5.642 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.579 2.113 -7.366 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.718 0.719 -6.574 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.739 0.030 -7.854 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.687 -0.634 -4.864 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.500 -1.735 -6.214 1.00 8.33 H new ATOM 596 N PRO A 38 -8.173 1.810 -6.342 1.00 8.71 N ATOM 597 CA PRO A 38 -7.130 2.654 -5.728 1.00 9.08 C ATOM 598 C PRO A 38 -7.719 3.864 -5.034 1.00 9.28 C ATOM 599 O PRO A 38 -7.049 4.432 -4.179 1.00 6.50 O ATOM 600 CB PRO A 38 -6.275 2.995 -6.975 1.00 10.31 C ATOM 601 CG PRO A 38 -6.311 1.730 -7.816 1.00 10.81 C ATOM 602 CD PRO A 38 -7.733 1.338 -7.663 1.00 12.00 C ATOM 0 HA PRO A 38 -6.558 2.184 -4.927 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.687 3.845 -7.519 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.254 3.258 -6.697 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.043 1.917 -8.856 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.629 0.966 -7.443 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.341 1.780 -8.452 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.845 0.257 -7.742 1.00 12.00 H new ATOM 610 N ASP A 39 -8.925 4.337 -5.410 1.00 11.20 N ATOM 611 CA ASP A 39 -9.614 5.476 -4.807 1.00 14.96 C ATOM 612 C ASP A 39 -9.973 5.199 -3.324 1.00 13.99 C ATOM 613 O ASP A 39 -10.040 6.070 -2.517 1.00 13.75 O ATOM 614 CB ASP A 39 -10.888 5.831 -5.558 1.00 24.16 C ATOM 615 CG ASP A 39 -10.380 6.627 -6.773 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.786 7.736 -6.522 1.00 35.55 O ATOM 617 OD2 ASP A 39 -10.376 6.078 -7.881 1.00 34.22 O ATOM 0 H ASP A 39 -9.458 3.915 -6.170 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.921 6.316 -4.865 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.436 4.939 -5.863 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.564 6.425 -4.943 1.00 24.16 H new ATOM 622 N GLN A 40 -10.383 3.918 -3.042 1.00 11.60 N ATOM 623 CA GLN A 40 -10.841 3.399 -1.761 1.00 10.76 C ATOM 624 C GLN A 40 -9.787 2.652 -1.009 1.00 8.01 C ATOM 625 O GLN A 40 -10.029 1.995 -0.023 1.00 8.96 O ATOM 626 CB GLN A 40 -11.944 2.309 -2.012 1.00 11.14 C ATOM 627 CG GLN A 40 -13.213 2.579 -2.841 1.00 14.85 C ATOM 628 CD GLN A 40 -14.216 1.426 -2.958 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.197 0.484 -2.187 1.00 20.52 O ATOM 630 NE2 GLN A 40 -15.049 1.443 -3.990 1.00 18.16 N ATOM 0 H GLN A 40 -10.393 3.199 -3.765 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.173 4.273 -1.201 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.442 1.462 -2.481 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.280 1.977 -1.030 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.728 3.435 -2.406 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.908 2.868 -3.847 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -15.054 2.239 -4.628 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.684 0.660 -4.146 1.00 18.16 H new ATOM 639 N GLN A 41 -8.522 2.762 -1.406 1.00 6.52 N ATOM 640 CA GLN A 41 -7.403 2.173 -0.697 1.00 3.87 C ATOM 641 C GLN A 41 -6.703 3.256 0.007 1.00 4.79 C ATOM 642 O GLN A 41 -6.525 4.361 -0.456 1.00 6.34 O ATOM 643 CB GLN A 41 -6.411 1.532 -1.626 1.00 4.20 C ATOM 644 CG GLN A 41 -6.909 0.293 -2.406 1.00 3.20 C ATOM 645 CD GLN A 41 -5.809 -0.290 -3.260 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.678 -0.344 -2.738 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.041 -0.580 -4.550 1.00 7.13 N ATOM 0 H GLN A 41 -8.247 3.273 -2.245 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.793 1.407 -0.026 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.082 2.281 -2.346 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.535 1.242 -1.045 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.268 -0.461 -1.706 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.754 0.571 -3.036 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -6.988 -0.519 -4.924 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.270 -0.862 -5.156 1.00 7.13 H new ATOM 656 N ARG A 42 -6.240 3.014 1.208 1.00 5.73 N ATOM 657 CA ARG A 42 -5.271 3.833 1.902 1.00 6.97 C ATOM 658 C ARG A 42 -4.234 2.914 2.556 1.00 7.15 C ATOM 659 O ARG A 42 -4.560 1.881 3.177 1.00 7.33 O ATOM 660 CB ARG A 42 -6.020 4.797 2.885 1.00 13.23 C ATOM 661 CG ARG A 42 -5.116 5.396 4.027 1.00 21.27 C ATOM 662 CD ARG A 42 -5.839 6.487 4.825 1.00 26.14 C ATOM 663 NE ARG A 42 -6.190 7.665 3.896 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.201 8.528 4.149 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.001 8.382 5.191 1.00 35.30 N ATOM 666 NH2 ARG A 42 -7.464 9.451 3.265 1.00 36.39 N ATOM 0 H ARG A 42 -6.540 2.206 1.754 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.716 4.483 1.225 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.450 5.618 2.311 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.850 4.257 3.341 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.809 4.597 4.702 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -4.207 5.810 3.590 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -6.746 6.082 5.273 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.206 6.832 5.643 1.00 26.14 H new ATOM 0 HE ARG A 42 -5.635 7.801 3.051 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.865 7.601 5.833 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.754 9.051 5.353 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -6.913 9.509 2.409 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -8.221 10.115 3.430 1.00 36.39 H new ATOM 680 N LEU A 43 -2.921 3.224 2.429 1.00 4.65 N ATOM 681 CA LEU A 43 -1.815 2.455 2.971 1.00 3.51 C ATOM 682 C LEU A 43 -1.054 3.358 3.938 1.00 5.56 C ATOM 683 O LEU A 43 -0.800 4.537 3.792 1.00 4.19 O ATOM 684 CB LEU A 43 -0.826 1.892 1.905 1.00 3.74 C ATOM 685 CG LEU A 43 -1.347 0.870 0.944 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.372 0.606 -0.208 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.593 -0.497 1.736 1.00 6.41 C ATOM 0 H LEU A 43 -2.609 4.053 1.923 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.243 1.579 3.459 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.443 2.732 1.326 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.022 1.455 2.432 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.272 1.254 0.514 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.795 -0.142 -0.878 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.201 1.531 -0.759 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.574 0.242 0.192 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.973 -1.253 1.048 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.654 -0.841 2.169 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.320 -0.331 2.531 1.00 6.41 H new ATOM 699 N ILE A 44 -0.793 2.730 5.146 1.00 4.58 N ATOM 700 CA ILE A 44 -0.144 3.355 6.336 1.00 5.55 C ATOM 701 C ILE A 44 1.019 2.545 6.684 1.00 5.46 C ATOM 702 O ILE A 44 0.912 1.319 6.835 1.00 6.04 O ATOM 703 CB ILE A 44 -1.100 3.358 7.473 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.499 3.915 7.046 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.471 4.135 8.669 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.484 4.080 8.199 1.00 13.90 C ATOM 0 H ILE A 44 -1.040 1.753 5.307 1.00 4.58 H new ATOM 0 HA ILE A 44 0.153 4.381 6.118 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.284 2.334 7.798 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.360 4.881 6.560 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.934 3.245 6.304 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.169 4.140 9.507 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.456 3.648 8.972 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.260 5.161 8.366 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.428 4.470 7.818 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.656 3.113 8.672 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.073 4.775 8.932 1.00 13.90 H new ATOM 718 N PHE A 45 2.184 3.175 6.947 1.00 6.75 N ATOM 719 CA PHE A 45 3.392 2.525 7.436 1.00 4.70 C ATOM 720 C PHE A 45 4.014 3.419 8.434 1.00 6.34 C ATOM 721 O PHE A 45 3.925 4.630 8.292 1.00 5.45 O ATOM 722 CB PHE A 45 4.398 2.251 6.310 1.00 5.51 C ATOM 723 CG PHE A 45 5.685 1.633 6.769 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.754 0.296 7.112 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.830 2.382 6.684 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.962 -0.284 7.578 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.096 1.835 7.065 1.00 6.64 C ATOM 728 CZ PHE A 45 8.121 0.514 7.615 1.00 6.84 C ATOM 0 H PHE A 45 2.300 4.180 6.817 1.00 6.75 H new ATOM 0 HA PHE A 45 3.120 1.563 7.870 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.934 1.592 5.576 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.620 3.189 5.801 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.871 -0.319 7.024 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.776 3.399 6.324 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.992 -1.315 7.897 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.006 2.403 6.941 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.028 0.130 8.058 1.00 6.84 H new ATOM 738 N ALA A 46 4.686 2.849 9.472 1.00 6.53 N ATOM 739 CA ALA A 46 5.153 3.639 10.647 1.00 7.15 C ATOM 740 C ALA A 46 4.423 4.881 11.075 1.00 9.00 C ATOM 741 O ALA A 46 5.031 5.934 11.229 1.00 11.15 O ATOM 742 CB ALA A 46 6.638 4.038 10.401 1.00 8.99 C ATOM 0 H ALA A 46 4.915 1.856 9.520 1.00 6.53 H new ATOM 0 HA ALA A 46 4.960 2.951 11.470 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.004 4.618 11.248 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.243 3.138 10.289 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.708 4.638 9.493 1.00 8.99 H new ATOM 748 N GLY A 47 3.103 4.823 11.174 1.00 9.35 N ATOM 749 CA GLY A 47 2.216 5.908 11.505 1.00 11.68 C ATOM 750 C GLY A 47 1.835 6.913 10.429 1.00 11.14 C ATOM 751 O GLY A 47 0.943 7.728 10.622 1.00 13.93 O ATOM 0 H GLY A 47 2.597 3.952 11.012 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.293 5.472 11.887 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.670 6.463 12.326 1.00 11.68 H new ATOM 755 N LYS A 48 2.386 6.792 9.228 1.00 10.47 N ATOM 756 CA LYS A 48 2.215 7.814 8.197 1.00 8.82 C ATOM 757 C LYS A 48 1.347 7.253 7.127 1.00 7.68 C ATOM 758 O LYS A 48 1.637 6.146 6.615 1.00 6.47 O ATOM 759 CB LYS A 48 3.518 8.227 7.526 1.00 9.74 C ATOM 760 CG LYS A 48 4.601 8.650 8.482 1.00 14.14 C ATOM 761 CD LYS A 48 5.949 8.919 7.820 1.00 16.32 C ATOM 762 CE LYS A 48 6.965 9.429 8.861 1.00 20.04 C ATOM 763 NZ LYS A 48 7.307 8.373 9.881 1.00 23.92 N ATOM 0 H LYS A 48 2.956 5.996 8.941 1.00 10.47 H new ATOM 0 HA LYS A 48 1.792 8.689 8.691 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.884 7.394 6.926 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.315 9.049 6.839 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.278 9.551 9.003 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.728 7.874 9.237 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.322 8.006 7.355 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.831 9.656 7.026 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.874 9.750 8.353 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.557 10.304 9.368 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.089 8.708 10.479 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.475 8.182 10.475 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.593 7.500 9.394 1.00 23.92 H new ATOM 777 N GLN A 49 0.248 7.948 6.822 1.00 8.89 N ATOM 778 CA GLN A 49 -0.494 7.648 5.595 1.00 7.18 C ATOM 779 C GLN A 49 0.276 7.948 4.313 1.00 8.23 C ATOM 780 O GLN A 49 0.749 9.082 4.077 1.00 9.70 O ATOM 781 CB GLN A 49 -1.919 8.344 5.604 1.00 11.67 C ATOM 782 CG GLN A 49 -2.804 8.006 6.860 1.00 15.82 C ATOM 783 CD GLN A 49 -3.974 8.910 7.129 1.00 20.21 C ATOM 784 OE1 GLN A 49 -5.148 8.541 7.261 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.655 10.233 7.114 1.00 20.67 N ATOM 0 H GLN A 49 -0.139 8.702 7.390 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.639 6.568 5.591 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.782 9.424 5.552 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -2.459 8.048 4.705 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -3.180 6.989 6.747 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.161 8.012 7.740 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.683 10.522 7.004 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.388 10.935 7.212 1.00 20.67 H new ATOM 794 N LEU A 50 0.499 6.937 3.419 1.00 6.51 N ATOM 795 CA LEU A 50 1.459 7.045 2.316 1.00 7.41 C ATOM 796 C LEU A 50 0.810 7.609 1.095 1.00 8.27 C ATOM 797 O LEU A 50 -0.406 7.568 0.973 1.00 8.34 O ATOM 798 CB LEU A 50 2.108 5.652 2.031 1.00 7.13 C ATOM 799 CG LEU A 50 2.608 4.820 3.270 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.088 3.429 2.870 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.667 5.613 4.107 1.00 9.11 C ATOM 0 H LEU A 50 0.015 6.040 3.457 1.00 6.51 H new ATOM 0 HA LEU A 50 2.251 7.735 2.607 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.382 5.046 1.489 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.956 5.805 1.364 1.00 7.13 H new ATOM 0 HG LEU A 50 1.751 4.664 3.925 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.424 2.891 3.757 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.269 2.882 2.402 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.915 3.518 2.165 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.989 5.007 4.954 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.527 5.845 3.479 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.223 6.539 4.471 1.00 9.11 H new ATOM 813 N GLU A 51 1.659 8.201 0.245 1.00 9.43 N ATOM 814 CA GLU A 51 1.206 9.120 -0.790 1.00 11.90 C ATOM 815 C GLU A 51 1.528 8.689 -2.172 1.00 11.49 C ATOM 816 O GLU A 51 2.581 8.141 -2.503 1.00 9.88 O ATOM 817 CB GLU A 51 1.885 10.463 -0.428 1.00 16.56 C ATOM 818 CG GLU A 51 1.221 11.147 0.869 1.00 26.06 C ATOM 819 CD GLU A 51 1.606 12.658 0.897 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.844 12.944 1.027 1.00 33.44 O ATOM 821 OE2 GLU A 51 0.702 13.455 0.568 1.00 32.13 O ATOM 0 H GLU A 51 2.668 8.054 0.260 1.00 9.43 H new ATOM 0 HA GLU A 51 0.118 9.181 -0.804 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.946 10.294 -0.245 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.812 11.146 -1.275 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.137 11.035 0.841 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.569 10.653 1.776 1.00 26.06 H new ATOM 828 N ASP A 52 0.601 8.882 -3.123 1.00 12.71 N ATOM 829 CA ASP A 52 0.418 8.276 -4.443 1.00 16.56 C ATOM 830 C ASP A 52 1.589 8.467 -5.292 1.00 15.83 C ATOM 831 O ASP A 52 1.921 7.512 -5.984 1.00 17.21 O ATOM 832 CB ASP A 52 -0.758 8.909 -5.144 1.00 21.05 C ATOM 833 CG ASP A 52 -1.919 8.969 -4.205 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.246 7.950 -3.581 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.520 10.062 -4.072 1.00 28.37 O ATOM 0 H ASP A 52 -0.139 9.564 -2.955 1.00 12.71 H new ATOM 0 HA ASP A 52 0.255 7.210 -4.283 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.497 9.912 -5.483 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.022 8.332 -6.030 1.00 21.05 H new ATOM 840 N GLY A 53 2.154 9.684 -5.311 1.00 15.00 N ATOM 841 CA GLY A 53 3.327 10.047 -6.063 1.00 11.77 C ATOM 842 C GLY A 53 4.685 9.748 -5.438 1.00 11.10 C ATOM 843 O GLY A 53 5.718 10.016 -6.021 1.00 11.25 O ATOM 0 H GLY A 53 1.776 10.464 -4.773 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.280 9.537 -7.025 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.279 11.117 -6.266 1.00 11.77 H new ATOM 847 N ARG A 54 4.746 9.204 -4.214 1.00 8.53 N ATOM 848 CA ARG A 54 5.972 8.834 -3.568 1.00 9.05 C ATOM 849 C ARG A 54 6.315 7.341 -3.572 1.00 8.96 C ATOM 850 O ARG A 54 5.407 6.512 -3.750 1.00 11.60 O ATOM 851 CB ARG A 54 5.882 9.242 -2.089 1.00 7.97 C ATOM 852 CG ARG A 54 5.521 10.746 -1.838 1.00 9.62 C ATOM 853 CD ARG A 54 6.521 11.777 -2.343 1.00 12.20 C ATOM 854 NE ARG A 54 6.104 13.117 -1.923 1.00 18.23 N ATOM 855 CZ ARG A 54 6.425 14.283 -2.514 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.223 14.388 -3.606 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.712 15.388 -2.269 1.00 23.38 N ATOM 0 H ARG A 54 3.917 9.013 -3.651 1.00 8.53 H new ATOM 0 HA ARG A 54 6.748 9.342 -4.141 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.134 8.618 -1.600 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.837 9.028 -1.610 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.557 10.948 -2.305 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.393 10.892 -0.765 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.514 11.556 -1.953 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.588 11.731 -3.430 1.00 12.20 H new ATOM 0 HE ARG A 54 5.508 13.172 -1.097 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.620 13.550 -4.030 1.00 25.50 H new ATOM 0 HH12 ARG A 54 7.425 15.305 -4.003 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.918 15.351 -1.630 1.00 23.38 H new ATOM 0 HH22 ARG A 54 5.962 16.267 -2.721 1.00 23.38 H new ATOM 871 N THR A 55 7.625 6.988 -3.387 1.00 9.05 N ATOM 872 CA THR A 55 8.048 5.626 -3.509 1.00 9.03 C ATOM 873 C THR A 55 8.357 4.958 -2.178 1.00 8.15 C ATOM 874 O THR A 55 8.668 5.581 -1.172 1.00 5.91 O ATOM 875 CB THR A 55 9.228 5.372 -4.501 1.00 11.15 C ATOM 876 OG1 THR A 55 10.484 5.976 -4.033 1.00 11.95 O ATOM 877 CG2 THR A 55 8.966 6.112 -5.850 1.00 11.71 C ATOM 0 H THR A 55 8.370 7.646 -3.157 1.00 9.05 H new ATOM 0 HA THR A 55 7.164 5.159 -3.943 1.00 9.03 H new ATOM 0 HB THR A 55 9.299 4.288 -4.593 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.289 6.813 -3.562 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.795 5.928 -6.533 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.041 5.743 -6.294 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.878 7.183 -5.667 1.00 11.71 H new ATOM 885 N LEU A 56 8.382 3.579 -2.148 1.00 6.91 N ATOM 886 CA LEU A 56 8.953 2.763 -1.134 1.00 8.29 C ATOM 887 C LEU A 56 10.265 3.194 -0.490 1.00 8.05 C ATOM 888 O LEU A 56 10.390 3.033 0.682 1.00 10.17 O ATOM 889 CB LEU A 56 9.018 1.270 -1.646 1.00 6.60 C ATOM 890 CG LEU A 56 7.690 0.470 -1.703 1.00 7.73 C ATOM 891 CD1 LEU A 56 8.052 -1.022 -1.975 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.877 0.499 -0.439 1.00 8.64 C ATOM 0 H LEU A 56 7.967 3.024 -2.897 1.00 6.91 H new ATOM 0 HA LEU A 56 8.269 2.883 -0.294 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.449 1.277 -2.647 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.711 0.725 -1.005 1.00 6.60 H new ATOM 0 HG LEU A 56 7.085 0.936 -2.480 1.00 7.73 H new ATOM 0 HD11 LEU A 56 7.139 -1.615 -2.021 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.584 -1.100 -2.923 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.686 -1.395 -1.171 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.969 -0.088 -0.577 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.461 0.077 0.379 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.611 1.529 -0.201 1.00 8.64 H new ATOM 904 N SER A 57 11.254 3.752 -1.245 1.00 8.92 N ATOM 905 CA SER A 57 12.468 4.402 -0.724 1.00 9.00 C ATOM 906 C SER A 57 12.295 5.659 0.120 1.00 9.44 C ATOM 907 O SER A 57 13.004 5.893 1.095 1.00 10.91 O ATOM 908 CB SER A 57 13.377 4.896 -1.860 1.00 10.32 C ATOM 909 OG SER A 57 13.708 3.876 -2.794 1.00 13.59 O ATOM 0 H SER A 57 11.216 3.756 -2.264 1.00 8.92 H new ATOM 0 HA SER A 57 12.864 3.596 -0.107 1.00 9.00 H new ATOM 0 HB2 SER A 57 12.882 5.713 -2.384 1.00 10.32 H new ATOM 0 HB3 SER A 57 14.295 5.301 -1.433 1.00 10.32 H new ATOM 0 HG SER A 57 12.890 3.544 -3.220 1.00 13.59 H new ATOM 915 N ASP A 58 11.302 6.480 -0.341 1.00 9.11 N ATOM 916 CA ASP A 58 10.902 7.724 0.335 1.00 7.91 C ATOM 917 C ASP A 58 10.520 7.504 1.798 1.00 9.12 C ATOM 918 O ASP A 58 11.002 8.180 2.703 1.00 8.61 O ATOM 919 CB ASP A 58 9.774 8.548 -0.423 1.00 8.41 C ATOM 920 CG ASP A 58 10.382 8.813 -1.734 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.479 9.437 -1.767 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.859 8.332 -2.761 1.00 11.70 O ATOM 0 H ASP A 58 10.768 6.286 -1.188 1.00 9.11 H new ATOM 0 HA ASP A 58 11.801 8.340 0.307 1.00 7.91 H new ATOM 0 HB2 ASP A 58 8.850 7.977 -0.515 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.527 9.471 0.101 1.00 8.41 H new ATOM 927 N TYR A 59 9.811 6.361 2.015 1.00 7.97 N ATOM 928 CA TYR A 59 9.436 5.752 3.295 1.00 8.45 C ATOM 929 C TYR A 59 10.390 4.677 3.878 1.00 10.98 C ATOM 930 O TYR A 59 10.084 4.075 4.954 1.00 12.95 O ATOM 931 CB TYR A 59 8.033 5.104 3.168 1.00 7.94 C ATOM 932 CG TYR A 59 7.055 6.158 2.716 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.697 7.177 3.600 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.525 6.157 1.343 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.829 8.207 3.191 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.662 7.204 0.983 1.00 6.52 C ATOM 937 CZ TYR A 59 5.325 8.217 1.907 1.00 6.76 C ATOM 938 OH TYR A 59 4.370 9.094 1.462 1.00 7.63 O ATOM 0 H TYR A 59 9.467 5.809 1.229 1.00 7.97 H new ATOM 0 HA TYR A 59 9.477 6.589 3.992 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.060 4.281 2.453 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.722 4.685 4.125 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.089 7.175 4.606 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.790 5.381 0.640 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.557 8.990 3.883 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.250 7.235 -0.015 1.00 6.52 H new ATOM 0 HH TYR A 59 4.804 9.895 1.101 1.00 7.63 H new ATOM 948 N ASN A 60 11.510 4.413 3.249 1.00 12.38 N ATOM 949 CA ASN A 60 12.461 3.402 3.580 1.00 13.94 C ATOM 950 C ASN A 60 11.971 1.983 3.865 1.00 14.16 C ATOM 951 O ASN A 60 12.364 1.178 4.700 1.00 14.26 O ATOM 952 CB ASN A 60 13.475 3.789 4.711 1.00 19.23 C ATOM 953 CG ASN A 60 14.163 5.023 4.292 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.909 6.152 4.745 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.103 4.850 3.325 1.00 24.09 N ATOM 0 H ASN A 60 11.794 4.948 2.428 1.00 12.38 H new ATOM 0 HA ASN A 60 12.951 3.363 2.607 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.954 3.944 5.656 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.194 2.986 4.871 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.613 5.654 2.960 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.298 3.916 2.965 1.00 24.09 H new ATOM 962 N ILE A 61 10.877 1.582 3.137 1.00 11.08 N ATOM 963 CA ILE A 61 10.252 0.268 3.251 1.00 11.78 C ATOM 964 C ILE A 61 11.034 -0.796 2.424 1.00 13.74 C ATOM 965 O ILE A 61 10.822 -0.940 1.203 1.00 14.60 O ATOM 966 CB ILE A 61 8.792 0.204 2.802 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.990 1.282 3.522 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.112 -1.161 2.950 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.561 1.506 3.022 1.00 11.42 C ATOM 0 H ILE A 61 10.419 2.187 2.455 1.00 11.08 H new ATOM 0 HA ILE A 61 10.281 0.060 4.321 1.00 11.78 H new ATOM 0 HB ILE A 61 8.811 0.381 1.727 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.947 1.027 4.581 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.533 2.224 3.442 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.081 -1.093 2.603 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.648 -1.901 2.355 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.123 -1.461 3.998 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.090 2.295 3.608 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.585 1.799 1.972 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.989 0.584 3.129 1.00 11.42 H new ATOM 981 N GLN A 62 11.919 -1.505 3.167 1.00 13.97 N ATOM 982 CA GLN A 62 12.759 -2.558 2.688 1.00 15.52 C ATOM 983 C GLN A 62 11.822 -3.788 2.654 1.00 13.94 C ATOM 984 O GLN A 62 10.675 -3.774 3.111 1.00 12.15 O ATOM 985 CB GLN A 62 13.916 -2.756 3.613 1.00 19.53 C ATOM 986 CG GLN A 62 14.716 -1.488 3.889 1.00 26.38 C ATOM 987 CD GLN A 62 15.984 -1.764 4.703 1.00 30.61 C ATOM 988 OE1 GLN A 62 17.058 -1.586 4.174 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.844 -2.015 6.023 1.00 32.71 N ATOM 0 H GLN A 62 12.050 -1.326 4.163 1.00 13.97 H new ATOM 0 HA GLN A 62 13.199 -2.358 1.711 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.547 -3.153 4.559 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.582 -3.508 3.189 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.989 -1.021 2.943 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.090 -0.776 4.427 1.00 26.38 H new ATOM 0 HE21 GLN A 62 14.915 -2.158 6.419 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.667 -2.062 6.623 1.00 32.71 H new ATOM 998 N LYS A 63 12.296 -4.877 1.924 1.00 11.73 N ATOM 999 CA LYS A 63 11.683 -6.213 1.819 1.00 11.97 C ATOM 1000 C LYS A 63 11.079 -6.763 3.201 1.00 10.41 C ATOM 1001 O LYS A 63 11.673 -6.525 4.242 1.00 9.59 O ATOM 1002 CB LYS A 63 12.669 -7.251 1.240 1.00 13.73 C ATOM 1003 CG LYS A 63 13.986 -7.442 1.953 1.00 16.98 C ATOM 1004 CD LYS A 63 15.021 -8.296 1.130 1.00 20.19 C ATOM 1005 CE LYS A 63 16.173 -8.857 1.921 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.063 -7.800 2.374 1.00 25.97 N ATOM 0 H LYS A 63 13.156 -4.812 1.380 1.00 11.73 H new ATOM 0 HA LYS A 63 10.847 -6.080 1.132 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.161 -8.215 1.209 1.00 13.73 H new ATOM 0 HB3 LYS A 63 12.884 -6.971 0.209 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.420 -6.465 2.168 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.805 -7.928 2.912 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.490 -9.123 0.658 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.421 -7.676 0.328 1.00 20.19 H new ATOM 0 HE2 LYS A 63 15.793 -9.409 2.780 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.729 -9.566 1.307 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.847 -8.215 2.916 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.443 -7.290 1.551 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 16.536 -7.138 2.979 1.00 25.97 H new ATOM 1020 N GLU A 64 10.031 -7.606 3.170 1.00 10.04 N ATOM 1021 CA GLU A 64 9.554 -8.345 4.300 1.00 10.94 C ATOM 1022 C GLU A 64 9.035 -7.403 5.428 1.00 9.74 C ATOM 1023 O GLU A 64 8.715 -7.850 6.504 1.00 9.42 O ATOM 1024 CB GLU A 64 10.530 -9.452 4.853 1.00 18.31 C ATOM 1025 CG GLU A 64 10.971 -10.496 3.792 1.00 24.16 C ATOM 1026 CD GLU A 64 11.809 -11.614 4.311 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.477 -12.221 5.350 1.00 32.61 O ATOM 1028 OE2 GLU A 64 12.869 -12.018 3.697 1.00 31.72 O ATOM 0 H GLU A 64 9.493 -7.781 2.321 1.00 10.04 H new ATOM 0 HA GLU A 64 8.710 -8.915 3.911 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.417 -8.968 5.261 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.042 -9.972 5.678 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.079 -10.917 3.328 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.526 -9.981 3.008 1.00 24.16 H new ATOM 1035 N SER A 65 8.829 -6.112 5.157 1.00 6.85 N ATOM 1036 CA SER A 65 8.083 -5.131 5.971 1.00 6.90 C ATOM 1037 C SER A 65 6.555 -5.536 5.954 1.00 4.72 C ATOM 1038 O SER A 65 6.014 -6.061 4.964 1.00 3.91 O ATOM 1039 CB SER A 65 8.265 -3.721 5.493 1.00 7.28 C ATOM 1040 OG SER A 65 9.662 -3.378 5.633 1.00 10.56 O ATOM 0 H SER A 65 9.202 -5.689 4.307 1.00 6.85 H new ATOM 0 HA SER A 65 8.476 -5.154 6.988 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.952 -3.628 4.453 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.645 -3.039 6.074 1.00 7.28 H new ATOM 0 HG SER A 65 10.121 -3.522 4.779 1.00 10.56 H new ATOM 1046 N THR A 66 5.873 -5.207 7.066 1.00 4.48 N ATOM 1047 CA THR A 66 4.442 -5.356 7.146 1.00 3.80 C ATOM 1048 C THR A 66 3.862 -4.008 6.990 1.00 4.60 C ATOM 1049 O THR A 66 4.335 -3.102 7.741 1.00 5.33 O ATOM 1050 CB THR A 66 3.948 -5.956 8.500 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.519 -7.270 8.704 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.427 -6.125 8.534 1.00 3.40 C ATOM 0 H THR A 66 6.307 -4.838 7.912 1.00 4.48 H new ATOM 0 HA THR A 66 4.130 -6.053 6.368 1.00 3.80 H new ATOM 0 HB THR A 66 4.260 -5.257 9.276 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.203 -7.635 9.557 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.129 -6.545 9.495 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.950 -5.154 8.399 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.117 -6.796 7.733 1.00 3.40 H new ATOM 1060 N LEU A 67 2.877 -3.771 6.052 1.00 4.17 N ATOM 1061 CA LEU A 67 2.280 -2.474 5.790 1.00 3.85 C ATOM 1062 C LEU A 67 0.827 -2.683 6.066 1.00 3.80 C ATOM 1063 O LEU A 67 0.348 -3.802 5.980 1.00 5.54 O ATOM 1064 CB LEU A 67 2.423 -1.987 4.383 1.00 7.18 C ATOM 1065 CG LEU A 67 3.791 -1.626 3.840 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.881 -2.730 3.878 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.708 -1.003 2.416 1.00 11.66 C ATOM 0 H LEU A 67 2.493 -4.511 5.465 1.00 4.17 H new ATOM 0 HA LEU A 67 2.776 -1.721 6.402 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.008 -2.755 3.731 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.790 -1.105 4.280 1.00 7.18 H new ATOM 0 HG LEU A 67 4.134 -0.883 4.560 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.809 -2.340 3.460 1.00 8.12 H new ATOM 0 HD12 LEU A 67 5.049 -3.040 4.909 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.551 -3.587 3.291 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.711 -0.760 2.066 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.249 -1.717 1.733 1.00 11.66 H new ATOM 0 HD23 LEU A 67 3.106 -0.095 2.451 1.00 11.66 H new ATOM 1079 N HIS A 68 0.095 -1.663 6.613 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.327 -1.799 7.026 1.00 4.17 C ATOM 1081 C HIS A 68 -2.273 -1.113 5.986 1.00 5.32 C ATOM 1082 O HIS A 68 -2.061 -0.009 5.525 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.678 -1.248 8.468 1.00 5.57 C ATOM 1084 CG HIS A 68 -3.129 -1.384 8.927 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -3.917 -2.504 8.613 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -3.782 -0.719 9.879 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -5.069 -2.332 9.341 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -4.996 -1.285 10.133 1.00 16.30 N ATOM 0 H HIS A 68 0.478 -0.732 6.776 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.486 -2.877 7.065 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.044 -1.762 9.191 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -1.409 -0.192 8.502 1.00 5.57 H new ATOM 0 HD1 HIS A 68 -3.685 -3.273 7.985 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -3.399 0.155 10.384 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -5.931 -2.979 9.271 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.308 -1.858 5.442 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.187 -1.350 4.461 1.00 3.97 C ATOM 1098 C LEU A 69 -5.543 -1.117 5.105 1.00 5.07 C ATOM 1099 O LEU A 69 -6.148 -1.981 5.715 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.402 -2.412 3.333 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.456 -2.070 2.313 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.144 -0.866 1.375 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.585 -3.258 1.441 1.00 9.96 C ATOM 0 H LEU A 69 -3.506 -2.822 5.712 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.765 -0.433 4.049 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.455 -2.563 2.815 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.666 -3.362 3.798 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.346 -1.788 2.876 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.975 -0.717 0.685 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.003 0.034 1.973 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.235 -1.072 0.809 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.339 -3.069 0.677 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.628 -3.464 0.962 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.883 -4.118 2.040 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.055 0.087 4.905 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.388 0.451 5.332 1.00 6.26 C ATOM 1117 C VAL A 70 -8.173 0.923 4.121 1.00 9.22 C ATOM 1118 O VAL A 70 -7.533 1.397 3.157 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.406 1.563 6.495 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.811 0.852 7.750 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.519 2.741 6.084 1.00 8.54 C ATOM 0 H VAL A 70 -5.551 0.841 4.438 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.852 -0.434 5.768 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.406 1.951 6.687 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.791 1.549 8.588 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.429 -0.008 8.008 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.797 0.517 7.532 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.529 3.496 6.870 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.498 2.391 5.930 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -6.897 3.176 5.159 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.510 0.746 4.107 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.408 1.313 3.096 1.00 16.06 C ATOM 1133 C LEU A 71 -10.567 2.773 3.247 1.00 18.09 C ATOM 1134 O LEU A 71 -10.428 3.330 4.324 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.813 0.671 3.211 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.930 -0.878 3.051 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -13.311 -1.391 3.485 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -11.691 -1.198 1.571 1.00 19.57 C ATOM 0 H LEU A 71 -9.998 0.195 4.813 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.957 1.103 2.126 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.222 0.937 4.186 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.453 1.133 2.459 1.00 17.10 H new ATOM 0 HG LEU A 71 -11.196 -1.371 3.688 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -13.353 -2.473 3.359 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -13.479 -1.141 4.532 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -14.082 -0.924 2.872 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -11.764 -2.274 1.415 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -12.441 -0.692 0.964 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -10.698 -0.856 1.281 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.788 3.542 2.138 1.00 21.47 N ATOM 1151 CA ARG A 72 -10.712 4.947 2.123 1.00 25.83 C ATOM 1152 C ARG A 72 -12.052 5.487 1.707 1.00 27.74 C ATOM 1153 O ARG A 72 -12.609 5.006 0.704 1.00 30.65 O ATOM 1154 CB ARG A 72 -9.620 5.510 1.238 1.00 28.49 C ATOM 1155 CG ARG A 72 -9.438 7.022 1.251 1.00 31.79 C ATOM 1156 CD ARG A 72 -8.508 7.478 0.102 1.00 34.05 C ATOM 1157 NE ARG A 72 -8.251 8.996 0.222 1.00 35.08 N ATOM 1158 CZ ARG A 72 -7.331 9.677 -0.449 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -6.475 9.117 -1.271 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -7.069 10.967 -0.131 1.00 35.02 N ATOM 0 H ARG A 72 -11.027 3.143 1.230 1.00 21.47 H new ATOM 0 HA ARG A 72 -10.446 5.264 3.131 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -8.675 5.051 1.530 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -9.821 5.201 0.212 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -10.408 7.510 1.154 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -9.019 7.333 2.208 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -7.565 6.934 0.145 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -8.964 7.250 -0.862 1.00 34.05 H new ATOM 0 HE ARG A 72 -8.838 9.519 0.872 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -6.496 8.108 -1.420 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -5.788 9.691 -1.761 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -7.580 11.419 0.627 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -6.361 11.486 -0.650 1.00 35.02 H new ATOM 1174 N LEU A 73 -12.676 6.386 2.444 1.00 28.93 N ATOM 1175 CA LEU A 73 -13.914 7.044 1.998 1.00 30.76 C ATOM 1176 C LEU A 73 -13.651 8.478 1.545 1.00 32.18 C ATOM 1177 O LEU A 73 -12.546 9.036 1.641 1.00 32.31 O ATOM 1178 CB LEU A 73 -15.050 7.076 3.111 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.500 5.746 3.667 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -16.412 5.982 4.845 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.107 4.678 2.683 1.00 29.11 C ATOM 0 H LEU A 73 -12.352 6.687 3.363 1.00 28.93 H new ATOM 0 HA LEU A 73 -14.268 6.439 1.164 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -14.695 7.688 3.940 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -15.921 7.581 2.692 1.00 30.53 H new ATOM 0 HG LEU A 73 -14.566 5.262 3.953 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -16.739 5.024 5.249 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -15.876 6.537 5.615 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -17.281 6.556 4.523 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -16.379 3.782 3.241 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -16.995 5.089 2.202 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.369 4.422 1.923 1.00 29.11 H new ATOM 1193 N ARG A 74 -14.628 9.062 0.864 1.00 33.82 N ATOM 1194 CA ARG A 74 -14.491 10.164 -0.046 1.00 35.33 C ATOM 1195 C ARG A 74 -13.984 11.386 0.605 1.00 36.22 C ATOM 1196 O ARG A 74 -13.150 12.133 0.114 1.00 36.70 O ATOM 1197 CB ARG A 74 -15.760 10.337 -0.899 1.00 36.91 C ATOM 1198 CG ARG A 74 -15.538 11.368 -2.087 1.00 38.62 C ATOM 1199 CD ARG A 74 -16.595 11.371 -3.161 1.00 39.75 C ATOM 1200 NE ARG A 74 -16.527 10.020 -3.757 1.00 41.13 N ATOM 1201 CZ ARG A 74 -16.205 9.810 -5.042 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -15.788 10.695 -5.902 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -16.355 8.564 -5.499 1.00 41.93 N ATOM 0 H ARG A 74 -15.595 8.749 0.946 1.00 33.82 H new ATOM 0 HA ARG A 74 -13.702 9.926 -0.759 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -16.058 9.371 -1.307 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -16.578 10.682 -0.267 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -15.473 12.371 -1.665 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -14.575 11.155 -2.552 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -17.582 11.571 -2.745 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -16.401 12.143 -3.906 1.00 39.75 H new ATOM 0 HE ARG A 74 -16.733 9.214 -3.167 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -15.677 11.669 -5.619 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -15.573 10.414 -6.859 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -16.699 7.831 -4.878 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -16.126 8.345 -6.469 1.00 41.93 H new ATOM 1217 N GLY A 75 -14.488 11.746 1.799 1.00 36.31 N ATOM 1218 CA GLY A 75 -14.230 12.966 2.507 1.00 36.07 C ATOM 1219 C GLY A 75 -13.096 13.028 3.453 1.00 36.16 C ATOM 1220 O GLY A 75 -12.790 14.116 3.932 1.00 36.26 O ATOM 0 H GLY A 75 -15.126 11.136 2.310 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -14.080 13.750 1.765 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -15.133 13.220 3.062 1.00 36.07 H new ATOM 1224 N GLY A 76 -12.492 11.858 3.779 1.00 36.05 N ATOM 1225 CA GLY A 76 -11.664 11.692 4.965 1.00 36.19 C ATOM 1226 C GLY A 76 -10.422 10.791 4.666 1.00 36.20 C ATOM 1227 O GLY A 76 -10.361 9.670 5.254 1.00 0.00 O ATOM 1228 OXT GLY A 76 -9.582 11.131 3.828 1.00 0.00 O ATOM 0 H GLY A 76 -12.575 11.012 3.216 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -11.332 12.668 5.319 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -12.255 11.247 5.765 1.00 36.19 H new TER 1232 GLY A 76