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 22 THR OG1 : rot -149:sc= 1.39 USER MOD Set 1.2: A 25 ASN : amide:sc= 1.14 K(o=2.5,f=1.2) USER MOD Set 2.1: A 7 THR OG1 : rot 170:sc= 0.536 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.0123 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 169:sc= 1.28 (180deg=1.24) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 1.35 (180deg=1.35) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0368 USER MOD Single : A 14 THR OG1 : rot -82:sc= 0.621 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -144:sc= 1.05 (180deg=-0.264!) USER MOD Single : A 29 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0359) USER MOD Single : A 31 GLN : amide:sc= -0.157 K(o=-0.16,f=-0.69) USER MOD Single : A 33 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0177) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.027) USER MOD Single : A 41 GLN : amide:sc= 1.11 K(o=1.1,f=-3) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.146 K(o=-0.15,f=-0.71) USER MOD Single : A 55 THR OG1 : rot -59:sc= 1.25 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 90:sc= 0.192 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot -90:sc= 0.322 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.357 K(o=0.36,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.633 -6.976 -5.393 1.00 9.67 N ATOM 2 CA MET A 1 11.451 -7.577 -4.018 1.00 10.38 C ATOM 3 C MET A 1 9.958 -7.935 -3.679 1.00 9.62 C ATOM 4 O MET A 1 9.104 -7.550 -4.446 1.00 9.62 O ATOM 5 CB MET A 1 12.079 -6.590 -2.939 1.00 13.77 C ATOM 6 CG MET A 1 11.231 -5.331 -2.549 1.00 16.29 C ATOM 7 SD MET A 1 12.287 -4.273 -1.472 1.00 17.17 S ATOM 8 CE MET A 1 11.124 -2.986 -1.436 1.00 16.11 C ATOM 0 H1 MET A 1 12.597 -6.595 -5.481 1.00 9.67 H new ATOM 0 H2 MET A 1 11.484 -7.709 -6.115 1.00 9.67 H new ATOM 0 H3 MET A 1 10.944 -6.209 -5.531 1.00 9.67 H new ATOM 0 HA MET A 1 11.976 -8.532 -3.999 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.275 -7.161 -2.031 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.043 -6.246 -3.314 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.922 -4.785 -3.440 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.322 -5.627 -2.025 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.507 -2.166 -0.828 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.942 -2.631 -2.451 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.191 -3.351 -1.007 1.00 16.11 H new ATOM 20 N GLN A 2 9.659 -8.450 -2.419 1.00 9.27 N ATOM 21 CA GLN A 2 8.335 -8.835 -2.058 1.00 9.07 C ATOM 22 C GLN A 2 7.913 -8.240 -0.733 1.00 8.72 C ATOM 23 O GLN A 2 8.724 -8.206 0.188 1.00 8.22 O ATOM 24 CB GLN A 2 8.077 -10.331 -2.181 1.00 14.46 C ATOM 25 CG GLN A 2 8.599 -11.105 -0.929 1.00 17.01 C ATOM 26 CD GLN A 2 8.743 -12.588 -1.312 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.026 -13.170 -2.141 1.00 21.89 O ATOM 28 NE2 GLN A 2 9.801 -13.203 -0.772 1.00 19.49 N ATOM 0 H GLN A 2 10.351 -8.585 -1.682 1.00 9.27 H new ATOM 0 HA GLN A 2 7.673 -8.396 -2.805 1.00 9.07 H new ATOM 0 HB2 GLN A 2 7.008 -10.509 -2.301 1.00 14.46 H new ATOM 0 HB3 GLN A 2 8.566 -10.713 -3.077 1.00 14.46 H new ATOM 0 HG2 GLN A 2 9.558 -10.701 -0.604 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.906 -10.992 -0.095 1.00 17.01 H new ATOM 0 HE21 GLN A 2 10.383 -12.714 -0.092 1.00 19.49 H new ATOM 0 HE22 GLN A 2 10.026 -14.161 -1.041 1.00 19.49 H new ATOM 37 N ILE A 3 6.719 -7.696 -0.549 1.00 5.87 N ATOM 38 CA ILE A 3 6.302 -6.970 0.649 1.00 5.07 C ATOM 39 C ILE A 3 5.054 -7.529 1.179 1.00 4.01 C ATOM 40 O ILE A 3 4.360 -8.353 0.532 1.00 4.61 O ATOM 41 CB ILE A 3 6.238 -5.486 0.429 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.302 -5.081 -0.706 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.707 -5.032 0.146 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.861 -3.623 -0.736 1.00 10.83 C ATOM 0 H ILE A 3 5.984 -7.748 -1.254 1.00 5.87 H new ATOM 0 HA ILE A 3 7.069 -7.109 1.411 1.00 5.07 H new ATOM 0 HB ILE A 3 5.821 -4.997 1.309 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.794 -5.308 -1.652 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.411 -5.706 -0.653 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.729 -3.955 -0.024 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.335 -5.277 1.002 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.083 -5.546 -0.739 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.200 -3.460 -1.587 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.331 -3.384 0.186 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.736 -2.980 -0.829 1.00 10.83 H new ATOM 56 N PHE A 4 4.610 -7.141 2.414 1.00 4.55 N ATOM 57 CA PHE A 4 3.429 -7.652 3.004 1.00 4.68 C ATOM 58 C PHE A 4 2.450 -6.499 3.092 1.00 5.30 C ATOM 59 O PHE A 4 2.848 -5.380 3.316 1.00 5.58 O ATOM 60 CB PHE A 4 3.773 -8.314 4.360 1.00 4.83 C ATOM 61 CG PHE A 4 4.767 -9.418 4.278 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.846 -10.378 3.262 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.697 -9.483 5.317 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.829 -11.384 3.325 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.726 -10.456 5.348 1.00 10.61 C ATOM 66 CZ PHE A 4 6.744 -11.412 4.342 1.00 8.90 C ATOM 0 H PHE A 4 5.097 -6.458 2.994 1.00 4.55 H new ATOM 0 HA PHE A 4 2.962 -8.442 2.415 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.155 -7.549 5.036 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.856 -8.701 4.803 1.00 4.83 H new ATOM 0 HD1 PHE A 4 4.155 -10.347 2.433 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.630 -8.768 6.124 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.861 -12.145 2.559 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.472 -10.454 6.129 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.492 -12.191 4.362 1.00 8.90 H new ATOM 76 N VAL A 5 1.195 -6.789 2.874 1.00 4.44 N ATOM 77 CA VAL A 5 0.105 -5.887 3.076 1.00 3.87 C ATOM 78 C VAL A 5 -0.858 -6.609 3.989 1.00 4.93 C ATOM 79 O VAL A 5 -1.163 -7.790 3.904 1.00 6.84 O ATOM 80 CB VAL A 5 -0.538 -5.422 1.740 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.578 -4.337 2.047 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.492 -4.761 0.886 1.00 9.13 C ATOM 0 H VAL A 5 0.897 -7.704 2.535 1.00 4.44 H new ATOM 0 HA VAL A 5 0.437 -4.955 3.533 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.972 -6.289 1.243 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.038 -4.001 1.118 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.345 -4.744 2.705 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.091 -3.494 2.536 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.036 -4.437 -0.049 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.899 -3.896 1.410 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.295 -5.466 0.673 1.00 9.13 H new ATOM 92 N LYS A 6 -1.460 -5.857 5.013 1.00 6.04 N ATOM 93 CA LYS A 6 -2.235 -6.401 6.084 1.00 6.12 C ATOM 94 C LYS A 6 -3.593 -5.730 6.185 1.00 6.57 C ATOM 95 O LYS A 6 -3.693 -4.472 6.134 1.00 5.76 O ATOM 96 CB LYS A 6 -1.551 -6.545 7.461 1.00 7.45 C ATOM 97 CG LYS A 6 -2.095 -7.755 8.288 1.00 11.12 C ATOM 98 CD LYS A 6 -1.519 -7.931 9.737 1.00 14.54 C ATOM 99 CE LYS A 6 -1.754 -9.283 10.456 1.00 18.84 C ATOM 100 NZ LYS A 6 -1.257 -9.124 11.871 1.00 20.55 N ATOM 0 H LYS A 6 -1.380 -4.841 5.060 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.364 -7.441 5.786 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.477 -6.664 7.317 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.697 -5.627 8.031 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -3.178 -7.658 8.361 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -1.894 -8.668 7.728 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.443 -7.760 9.691 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.941 -7.143 10.361 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -2.812 -9.546 10.446 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.221 -10.087 9.948 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.397 -10.014 12.390 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.245 -8.886 11.859 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -1.786 -8.362 12.341 1.00 20.55 H new ATOM 114 N THR A 7 -4.690 -6.451 6.256 1.00 7.41 N ATOM 115 CA THR A 7 -6.032 -5.968 6.431 1.00 7.48 C ATOM 116 C THR A 7 -6.476 -5.776 7.915 1.00 8.75 C ATOM 117 O THR A 7 -5.947 -6.402 8.823 1.00 8.58 O ATOM 118 CB THR A 7 -7.052 -6.818 5.715 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.079 -8.204 6.205 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.794 -6.915 4.232 1.00 9.17 C ATOM 0 H THR A 7 -4.659 -7.468 6.187 1.00 7.41 H new ATOM 0 HA THR A 7 -5.998 -4.977 5.979 1.00 7.48 H new ATOM 0 HB THR A 7 -7.997 -6.312 5.915 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.856 -8.669 5.830 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.559 -7.539 3.770 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.823 -5.918 3.792 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.813 -7.358 4.062 1.00 9.17 H new ATOM 128 N LEU A 8 -7.607 -5.053 8.163 1.00 9.84 N ATOM 129 CA LEU A 8 -8.212 -5.067 9.535 1.00 14.15 C ATOM 130 C LEU A 8 -8.827 -6.398 9.968 1.00 17.37 C ATOM 131 O LEU A 8 -8.793 -6.770 11.124 1.00 17.01 O ATOM 132 CB LEU A 8 -9.336 -4.061 9.701 1.00 16.63 C ATOM 133 CG LEU A 8 -8.874 -2.564 9.809 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.056 -1.570 9.804 1.00 19.31 C ATOM 135 CD2 LEU A 8 -7.989 -2.396 11.080 1.00 18.59 C ATOM 0 H LEU A 8 -8.098 -4.482 7.475 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.342 -4.834 10.149 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.016 -4.156 8.855 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.903 -4.316 10.596 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.288 -2.323 8.922 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.675 -0.552 9.881 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.618 -1.678 8.877 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.710 -1.778 10.651 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -7.664 -1.359 11.162 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -8.567 -2.667 11.964 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.116 -3.045 11.004 1.00 18.59 H new ATOM 147 N THR A 9 -9.326 -7.201 8.988 1.00 18.33 N ATOM 148 CA THR A 9 -9.877 -8.436 9.316 1.00 19.24 C ATOM 149 C THR A 9 -8.875 -9.564 9.173 1.00 19.48 C ATOM 150 O THR A 9 -9.227 -10.737 8.930 1.00 23.14 O ATOM 151 CB THR A 9 -11.100 -8.817 8.386 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.861 -8.377 7.005 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.220 -7.852 8.856 1.00 19.70 C ATOM 0 H THR A 9 -9.334 -6.972 7.994 1.00 18.33 H new ATOM 0 HA THR A 9 -10.198 -8.326 10.352 1.00 19.24 H new ATOM 0 HB THR A 9 -11.297 -9.888 8.432 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.627 -8.623 6.446 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.123 -8.031 8.272 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.430 -8.025 9.912 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.895 -6.821 8.715 1.00 19.70 H new ATOM 161 N GLY A 10 -7.562 -9.259 9.407 1.00 19.43 N ATOM 162 CA GLY A 10 -6.599 -10.218 9.904 1.00 18.74 C ATOM 163 C GLY A 10 -6.036 -11.035 8.751 1.00 17.62 C ATOM 164 O GLY A 10 -5.654 -12.187 8.861 1.00 19.74 O ATOM 0 H GLY A 10 -7.169 -8.331 9.247 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.792 -9.700 10.422 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.072 -10.878 10.631 1.00 18.74 H new ATOM 168 N LYS A 11 -5.942 -10.434 7.568 1.00 13.56 N ATOM 169 CA LYS A 11 -5.312 -11.139 6.494 1.00 11.91 C ATOM 170 C LYS A 11 -4.014 -10.429 6.069 1.00 10.18 C ATOM 171 O LYS A 11 -4.063 -9.288 5.670 1.00 9.10 O ATOM 172 CB LYS A 11 -6.352 -11.297 5.404 1.00 13.43 C ATOM 173 CG LYS A 11 -5.900 -12.132 4.171 1.00 16.69 C ATOM 174 CD LYS A 11 -6.943 -12.269 3.069 1.00 17.92 C ATOM 175 CE LYS A 11 -7.306 -10.940 2.455 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.107 -11.194 1.254 1.00 21.93 N ATOM 0 H LYS A 11 -6.283 -9.498 7.348 1.00 13.56 H new ATOM 0 HA LYS A 11 -4.979 -12.136 6.782 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.237 -11.765 5.834 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.650 -10.306 5.062 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.005 -11.674 3.749 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.618 -13.129 4.510 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -6.563 -12.933 2.293 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.840 -12.735 3.477 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -7.868 -10.334 3.166 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.406 -10.380 2.200 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.369 -10.289 0.814 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -7.552 -11.759 0.580 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.969 -11.714 1.515 1.00 21.93 H new ATOM 190 N THR A 12 -2.859 -11.175 5.931 1.00 9.63 N ATOM 191 CA THR A 12 -1.619 -10.666 5.463 1.00 9.85 C ATOM 192 C THR A 12 -1.333 -11.316 4.107 1.00 11.66 C ATOM 193 O THR A 12 -1.148 -12.523 4.016 1.00 12.33 O ATOM 194 CB THR A 12 -0.407 -11.013 6.280 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.614 -10.939 7.671 1.00 10.91 O ATOM 196 CG2 THR A 12 0.681 -9.914 5.970 1.00 9.63 C ATOM 0 H THR A 12 -2.819 -12.168 6.162 1.00 9.63 H new ATOM 0 HA THR A 12 -1.747 -9.584 5.476 1.00 9.85 H new ATOM 0 HB THR A 12 -0.132 -12.036 6.022 1.00 10.85 H new ATOM 0 HG1 THR A 12 0.214 -11.179 8.138 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.584 -10.124 6.543 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.916 -9.925 4.906 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.296 -8.933 6.247 1.00 9.63 H new ATOM 204 N ILE A 13 -1.262 -10.482 3.073 1.00 10.42 N ATOM 205 CA ILE A 13 -0.978 -10.890 1.728 1.00 11.84 C ATOM 206 C ILE A 13 0.457 -10.543 1.317 1.00 10.55 C ATOM 207 O ILE A 13 1.069 -9.589 1.764 1.00 11.92 O ATOM 208 CB ILE A 13 -2.002 -10.339 0.700 1.00 14.86 C ATOM 209 CG1 ILE A 13 -1.841 -8.780 0.688 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.400 -10.813 1.204 1.00 17.08 C ATOM 211 CD1 ILE A 13 -2.859 -8.072 -0.267 1.00 16.46 C ATOM 0 H ILE A 13 -1.407 -9.477 3.166 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.076 -11.976 1.719 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.862 -10.690 -0.322 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -1.973 -8.398 1.700 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -0.826 -8.527 0.382 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.172 -10.457 0.522 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.423 -11.902 1.242 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.583 -10.411 2.201 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -2.700 -6.994 -0.234 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.711 -8.429 -1.286 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.876 -8.299 0.053 1.00 16.46 H new ATOM 223 N THR A 14 1.052 -11.285 0.411 1.00 9.39 N ATOM 224 CA THR A 14 2.380 -11.036 -0.142 1.00 9.63 C ATOM 225 C THR A 14 2.186 -10.578 -1.624 1.00 11.20 C ATOM 226 O THR A 14 1.460 -11.147 -2.405 1.00 11.63 O ATOM 227 CB THR A 14 3.363 -12.221 -0.100 1.00 10.38 C ATOM 228 OG1 THR A 14 3.496 -12.638 1.229 1.00 16.30 O ATOM 229 CG2 THR A 14 4.716 -11.836 -0.624 1.00 11.66 C ATOM 0 H THR A 14 0.611 -12.116 0.017 1.00 9.39 H new ATOM 0 HA THR A 14 2.843 -10.279 0.492 1.00 9.63 H new ATOM 0 HB THR A 14 2.970 -13.020 -0.729 1.00 10.38 H new ATOM 0 HG1 THR A 14 4.143 -12.063 1.689 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.382 -12.697 -0.579 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.624 -11.502 -1.658 1.00 11.66 H new ATOM 0 HG23 THR A 14 5.125 -11.029 -0.017 1.00 11.66 H new ATOM 237 N LEU A 15 2.905 -9.495 -2.091 1.00 8.29 N ATOM 238 CA LEU A 15 2.839 -9.028 -3.449 1.00 9.03 C ATOM 239 C LEU A 15 4.185 -8.423 -3.734 1.00 8.59 C ATOM 240 O LEU A 15 4.938 -8.095 -2.809 1.00 7.79 O ATOM 241 CB LEU A 15 1.668 -8.069 -3.633 1.00 11.08 C ATOM 242 CG LEU A 15 1.436 -6.925 -2.658 1.00 15.79 C ATOM 243 CD1 LEU A 15 2.149 -5.581 -3.020 1.00 15.88 C ATOM 244 CD2 LEU A 15 -0.139 -6.755 -2.528 1.00 15.27 C ATOM 0 H LEU A 15 3.535 -8.950 -1.502 1.00 8.29 H new ATOM 0 HA LEU A 15 2.643 -9.826 -4.165 1.00 9.03 H new ATOM 0 HB2 LEU A 15 1.768 -7.629 -4.625 1.00 11.08 H new ATOM 0 HB3 LEU A 15 0.760 -8.671 -3.642 1.00 11.08 H new ATOM 0 HG LEU A 15 1.897 -7.183 -1.705 1.00 15.79 H new ATOM 0 HD11 LEU A 15 1.919 -4.832 -2.262 1.00 15.88 H new ATOM 0 HD12 LEU A 15 3.227 -5.740 -3.058 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.799 -5.234 -3.992 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.361 -5.943 -1.836 1.00 15.27 H new ATOM 0 HD22 LEU A 15 -0.562 -6.525 -3.506 1.00 15.27 H new ATOM 0 HD23 LEU A 15 -0.575 -7.681 -2.153 1.00 15.27 H new ATOM 256 N GLU A 16 4.478 -8.360 -5.045 1.00 11.04 N ATOM 257 CA GLU A 16 5.839 -8.148 -5.470 1.00 11.50 C ATOM 258 C GLU A 16 6.068 -6.811 -6.117 1.00 10.13 C ATOM 259 O GLU A 16 5.417 -6.432 -7.040 1.00 9.83 O ATOM 260 CB GLU A 16 6.350 -9.206 -6.391 1.00 17.22 C ATOM 261 CG GLU A 16 7.858 -9.394 -6.633 1.00 23.33 C ATOM 262 CD GLU A 16 8.243 -10.470 -7.614 1.00 26.99 C ATOM 263 OE1 GLU A 16 7.318 -11.308 -7.775 1.00 28.90 O ATOM 264 OE2 GLU A 16 9.353 -10.413 -8.251 1.00 28.86 O ATOM 0 H GLU A 16 3.797 -8.452 -5.799 1.00 11.04 H new ATOM 0 HA GLU A 16 6.397 -8.190 -4.535 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.965 -10.158 -6.026 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.891 -9.029 -7.364 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.270 -8.447 -6.983 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.334 -9.615 -5.678 1.00 23.33 H new ATOM 271 N VAL A 17 7.029 -6.006 -5.559 1.00 8.99 N ATOM 272 CA VAL A 17 7.202 -4.640 -5.895 1.00 8.85 C ATOM 273 C VAL A 17 8.705 -4.475 -6.192 1.00 8.04 C ATOM 274 O VAL A 17 9.625 -5.199 -5.880 1.00 8.99 O ATOM 275 CB VAL A 17 6.768 -3.665 -4.780 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.280 -3.860 -4.509 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.624 -3.996 -3.520 1.00 10.54 C ATOM 0 H VAL A 17 7.691 -6.338 -4.858 1.00 8.99 H new ATOM 0 HA VAL A 17 6.567 -4.390 -6.745 1.00 8.85 H new ATOM 0 HB VAL A 17 6.924 -2.624 -5.062 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.961 -3.176 -3.722 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.715 -3.656 -5.418 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.099 -4.887 -4.192 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.347 -3.326 -2.706 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.444 -5.028 -3.219 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.681 -3.865 -3.753 1.00 10.54 H new ATOM 287 N GLU A 18 9.008 -3.333 -6.867 1.00 7.29 N ATOM 288 CA GLU A 18 10.304 -2.779 -7.052 1.00 7.08 C ATOM 289 C GLU A 18 10.423 -1.713 -5.971 1.00 6.45 C ATOM 290 O GLU A 18 9.483 -1.004 -5.799 1.00 5.28 O ATOM 291 CB GLU A 18 10.552 -2.178 -8.443 1.00 10.28 C ATOM 292 CG GLU A 18 10.603 -3.288 -9.535 1.00 12.65 C ATOM 293 CD GLU A 18 11.896 -4.108 -9.357 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.979 -3.455 -9.314 1.00 14.33 O ATOM 295 OE2 GLU A 18 11.855 -5.381 -9.253 1.00 18.17 O ATOM 0 H GLU A 18 8.283 -2.768 -7.309 1.00 7.29 H new ATOM 0 HA GLU A 18 11.056 -3.564 -6.978 1.00 7.08 H new ATOM 0 HB2 GLU A 18 9.761 -1.466 -8.681 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.490 -1.623 -8.440 1.00 10.28 H new ATOM 0 HG2 GLU A 18 9.731 -3.937 -9.453 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.575 -2.840 -10.528 1.00 12.65 H new ATOM 302 N PRO A 19 11.492 -1.446 -5.294 1.00 7.24 N ATOM 303 CA PRO A 19 11.604 -0.241 -4.471 1.00 7.07 C ATOM 304 C PRO A 19 11.315 1.066 -5.165 1.00 6.65 C ATOM 305 O PRO A 19 10.981 2.076 -4.535 1.00 6.37 O ATOM 306 CB PRO A 19 13.085 -0.270 -3.959 1.00 7.61 C ATOM 307 CG PRO A 19 13.863 -0.941 -5.094 1.00 8.16 C ATOM 308 CD PRO A 19 12.879 -1.997 -5.548 1.00 7.49 C ATOM 0 HA PRO A 19 10.844 -0.269 -3.690 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.457 0.735 -3.761 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.174 -0.832 -3.029 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.111 -0.241 -5.892 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.801 -1.375 -4.748 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.017 -2.224 -6.605 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.031 -2.927 -5.000 1.00 7.49 H new ATOM 316 N SER A 20 11.395 1.109 -6.487 1.00 6.80 N ATOM 317 CA SER A 20 11.194 2.221 -7.396 1.00 6.28 C ATOM 318 C SER A 20 9.733 2.375 -7.830 1.00 8.45 C ATOM 319 O SER A 20 9.335 3.361 -8.453 1.00 7.26 O ATOM 320 CB SER A 20 12.030 2.116 -8.732 1.00 8.57 C ATOM 321 OG SER A 20 12.009 0.856 -9.389 1.00 11.13 O ATOM 0 H SER A 20 11.630 0.263 -7.006 1.00 6.80 H new ATOM 0 HA SER A 20 11.528 3.077 -6.809 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.661 2.871 -9.427 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.067 2.368 -8.508 1.00 8.57 H new ATOM 0 HG SER A 20 12.555 0.902 -10.202 1.00 11.13 H new ATOM 327 N ASP A 21 8.905 1.485 -7.369 1.00 7.50 N ATOM 328 CA ASP A 21 7.497 1.630 -7.619 1.00 7.70 C ATOM 329 C ASP A 21 6.814 2.630 -6.734 1.00 7.08 C ATOM 330 O ASP A 21 7.010 2.754 -5.523 1.00 8.11 O ATOM 331 CB ASP A 21 6.759 0.316 -7.489 1.00 11.00 C ATOM 332 CG ASP A 21 7.108 -0.707 -8.412 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.382 -0.335 -9.584 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.018 -1.961 -8.120 1.00 14.36 O ATOM 0 H ASP A 21 9.171 0.663 -6.827 1.00 7.50 H new ATOM 0 HA ASP A 21 7.453 1.996 -8.645 1.00 7.70 H new ATOM 0 HB2 ASP A 21 6.920 -0.066 -6.481 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.692 0.514 -7.588 1.00 11.00 H new ATOM 339 N THR A 22 6.029 3.503 -7.365 1.00 5.37 N ATOM 340 CA THR A 22 5.159 4.404 -6.664 1.00 6.01 C ATOM 341 C THR A 22 4.219 3.762 -5.677 1.00 8.01 C ATOM 342 O THR A 22 3.767 2.678 -5.894 1.00 8.11 O ATOM 343 CB THR A 22 4.366 5.510 -7.429 1.00 8.92 C ATOM 344 OG1 THR A 22 3.394 4.970 -8.385 1.00 10.22 O ATOM 345 CG2 THR A 22 5.401 6.479 -8.147 1.00 9.65 C ATOM 0 H THR A 22 5.990 3.594 -8.380 1.00 5.37 H new ATOM 0 HA THR A 22 5.969 4.936 -6.166 1.00 6.01 H new ATOM 0 HB THR A 22 3.776 6.065 -6.700 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.297 5.590 -9.138 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.859 7.256 -8.685 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.048 6.939 -7.400 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.008 5.907 -8.849 1.00 9.65 H new ATOM 353 N ILE A 23 3.847 4.498 -4.600 1.00 8.32 N ATOM 354 CA ILE A 23 2.695 4.058 -3.831 1.00 9.92 C ATOM 355 C ILE A 23 1.441 3.740 -4.655 1.00 10.01 C ATOM 356 O ILE A 23 0.647 2.829 -4.356 1.00 8.71 O ATOM 357 CB ILE A 23 2.407 5.057 -2.653 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.695 5.286 -1.855 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.290 4.498 -1.770 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.245 4.004 -1.251 1.00 12.30 C ATOM 0 H ILE A 23 4.307 5.347 -4.271 1.00 8.32 H new ATOM 0 HA ILE A 23 2.971 3.090 -3.412 1.00 9.92 H new ATOM 0 HB ILE A 23 2.076 6.018 -3.046 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.448 5.728 -2.507 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.502 6.005 -1.059 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.091 5.191 -0.953 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.386 4.369 -2.365 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.596 3.535 -1.362 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.157 4.225 -0.697 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.506 3.574 -0.576 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.467 3.293 -2.047 1.00 12.30 H new ATOM 372 N GLU A 24 1.103 4.595 -5.707 1.00 9.54 N ATOM 373 CA GLU A 24 0.005 4.317 -6.576 1.00 11.81 C ATOM 374 C GLU A 24 0.167 3.037 -7.419 1.00 11.14 C ATOM 375 O GLU A 24 -0.786 2.279 -7.616 1.00 10.62 O ATOM 376 CB GLU A 24 -0.179 5.584 -7.466 1.00 19.24 C ATOM 377 CG GLU A 24 -1.470 5.575 -8.286 1.00 27.76 C ATOM 378 CD GLU A 24 -1.752 6.932 -8.896 1.00 32.92 C ATOM 379 OE1 GLU A 24 -2.051 7.932 -8.165 1.00 34.80 O ATOM 380 OE2 GLU A 24 -1.685 7.014 -10.175 1.00 36.51 O ATOM 0 H GLU A 24 1.604 5.457 -5.924 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.883 4.109 -5.978 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.169 6.469 -6.830 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.671 5.668 -8.143 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.394 4.829 -9.077 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.304 5.281 -7.649 1.00 27.76 H new ATOM 387 N ASN A 25 1.427 2.714 -7.874 1.00 9.43 N ATOM 388 CA ASN A 25 1.692 1.410 -8.424 1.00 10.96 C ATOM 389 C ASN A 25 1.401 0.266 -7.422 1.00 9.68 C ATOM 390 O ASN A 25 0.941 -0.811 -7.817 1.00 9.33 O ATOM 391 CB ASN A 25 3.098 1.424 -8.974 1.00 16.78 C ATOM 392 CG ASN A 25 3.081 2.017 -10.412 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.938 1.250 -11.368 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.130 3.310 -10.573 1.00 24.70 N ATOM 0 H ASN A 25 2.228 3.345 -7.856 1.00 9.43 H new ATOM 0 HA ASN A 25 1.004 1.193 -9.242 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.747 2.018 -8.331 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.505 0.413 -8.990 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.049 3.711 -11.507 1.00 24.70 H new ATOM 0 HD22 ASN A 25 3.249 3.920 -9.765 1.00 24.70 H new ATOM 401 N VAL A 26 1.741 0.420 -6.148 1.00 6.52 N ATOM 402 CA VAL A 26 1.476 -0.633 -5.193 1.00 5.53 C ATOM 403 C VAL A 26 -0.052 -0.705 -4.927 1.00 4.42 C ATOM 404 O VAL A 26 -0.636 -1.783 -4.749 1.00 3.40 O ATOM 405 CB VAL A 26 2.064 -0.364 -3.822 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.680 -1.459 -2.801 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.598 -0.324 -3.923 1.00 8.12 C ATOM 0 H VAL A 26 2.192 1.250 -5.763 1.00 6.52 H new ATOM 0 HA VAL A 26 1.909 -1.534 -5.628 1.00 5.53 H new ATOM 0 HB VAL A 26 1.663 0.590 -3.479 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.123 -1.225 -1.833 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.595 -1.501 -2.703 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.051 -2.424 -3.146 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.023 -0.131 -2.938 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.963 -1.282 -4.294 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.897 0.469 -4.609 1.00 8.12 H new ATOM 417 N LYS A 27 -0.767 0.405 -4.994 1.00 2.64 N ATOM 418 CA LYS A 27 -2.220 0.443 -4.880 1.00 4.14 C ATOM 419 C LYS A 27 -2.892 -0.248 -6.044 1.00 5.58 C ATOM 420 O LYS A 27 -3.885 -1.000 -5.957 1.00 4.11 O ATOM 421 CB LYS A 27 -2.819 1.838 -4.767 1.00 3.97 C ATOM 422 CG LYS A 27 -2.510 2.567 -3.491 1.00 7.45 C ATOM 423 CD LYS A 27 -3.120 4.000 -3.490 1.00 9.02 C ATOM 424 CE LYS A 27 -2.874 4.639 -2.148 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.153 6.063 -2.105 1.00 15.47 N ATOM 0 H LYS A 27 -0.348 1.325 -5.132 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.412 -0.081 -3.944 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.462 2.438 -5.604 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.901 1.760 -4.869 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.902 2.003 -2.645 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.430 2.630 -3.359 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.670 4.601 -4.281 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.190 3.954 -3.694 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.489 4.137 -1.401 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.834 4.476 -1.866 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -2.465 6.533 -1.483 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.081 6.460 -3.064 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.113 6.218 -1.737 1.00 15.47 H new ATOM 439 N ALA A 28 -2.327 -0.106 -7.248 1.00 6.61 N ATOM 440 CA ALA A 28 -2.890 -0.800 -8.384 1.00 7.74 C ATOM 441 C ALA A 28 -2.603 -2.354 -8.319 1.00 9.17 C ATOM 442 O ALA A 28 -3.417 -3.154 -8.772 1.00 11.45 O ATOM 443 CB ALA A 28 -2.260 -0.233 -9.709 1.00 7.68 C ATOM 0 H ALA A 28 -1.507 0.467 -7.447 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.968 -0.642 -8.367 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.684 -0.756 -10.566 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.478 0.832 -9.789 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.180 -0.382 -9.691 1.00 7.68 H new ATOM 449 N LYS A 29 -1.528 -2.813 -7.721 1.00 8.96 N ATOM 450 CA LYS A 29 -1.278 -4.219 -7.599 1.00 7.90 C ATOM 451 C LYS A 29 -2.222 -4.904 -6.504 1.00 6.92 C ATOM 452 O LYS A 29 -2.561 -6.092 -6.612 1.00 6.87 O ATOM 453 CB LYS A 29 0.181 -4.381 -7.084 1.00 10.28 C ATOM 454 CG LYS A 29 1.167 -4.019 -8.196 1.00 14.94 C ATOM 455 CD LYS A 29 2.595 -3.702 -7.719 1.00 19.69 C ATOM 456 CE LYS A 29 3.572 -3.149 -8.780 1.00 22.63 C ATOM 457 NZ LYS A 29 3.634 -4.089 -9.902 1.00 24.98 N ATOM 0 H LYS A 29 -0.808 -2.219 -7.309 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.458 -4.686 -8.567 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.344 -3.739 -6.218 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.349 -5.407 -6.757 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.212 -4.846 -8.905 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.780 -3.155 -8.737 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.530 -2.979 -6.906 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.025 -4.613 -7.302 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.239 -2.170 -9.126 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.563 -3.014 -8.346 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.364 -3.779 -10.575 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 3.871 -5.038 -9.547 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 2.711 -4.119 -10.381 1.00 24.98 H new ATOM 471 N ILE A 30 -2.637 -4.119 -5.504 1.00 4.57 N ATOM 472 CA ILE A 30 -3.723 -4.412 -4.603 1.00 5.58 C ATOM 473 C ILE A 30 -5.059 -4.425 -5.386 1.00 7.26 C ATOM 474 O ILE A 30 -5.967 -5.234 -5.034 1.00 9.46 O ATOM 475 CB ILE A 30 -3.644 -3.475 -3.395 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.452 -3.829 -2.467 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.998 -3.527 -2.661 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.205 -2.791 -1.358 1.00 2.00 C ATOM 0 H ILE A 30 -2.194 -3.222 -5.303 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.652 -5.414 -4.179 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.455 -2.455 -3.728 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.635 -4.801 -2.009 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.549 -3.926 -3.070 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.968 -2.867 -1.794 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.790 -3.204 -3.336 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.195 -4.548 -2.333 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.357 -3.104 -0.749 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -1.990 -1.822 -1.808 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.093 -2.711 -0.731 1.00 2.00 H new ATOM 490 N GLN A 31 -5.293 -3.638 -6.471 1.00 7.06 N ATOM 491 CA GLN A 31 -6.495 -3.770 -7.280 1.00 8.67 C ATOM 492 C GLN A 31 -6.541 -5.005 -8.034 1.00 10.90 C ATOM 493 O GLN A 31 -7.572 -5.697 -8.078 1.00 9.63 O ATOM 494 CB GLN A 31 -6.732 -2.568 -8.141 1.00 9.12 C ATOM 495 CG GLN A 31 -7.949 -2.630 -9.060 1.00 10.76 C ATOM 496 CD GLN A 31 -8.305 -1.361 -9.805 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.267 -0.605 -9.629 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.406 -0.976 -10.716 1.00 14.76 N ATOM 0 H GLN A 31 -4.653 -2.911 -6.790 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.325 -3.823 -6.576 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.835 -1.697 -7.494 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.846 -2.406 -8.755 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.782 -3.419 -9.793 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.811 -2.927 -8.463 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.590 -1.558 -10.905 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.536 -0.100 -11.222 1.00 14.76 H new ATOM 507 N ASP A 32 -5.425 -5.361 -8.627 1.00 10.93 N ATOM 508 CA ASP A 32 -5.222 -6.629 -9.344 1.00 14.01 C ATOM 509 C ASP A 32 -5.429 -7.861 -8.456 1.00 14.04 C ATOM 510 O ASP A 32 -6.102 -8.827 -8.853 1.00 13.39 O ATOM 511 CB ASP A 32 -3.799 -6.543 -9.916 1.00 18.01 C ATOM 512 CG ASP A 32 -3.447 -7.691 -10.827 1.00 24.33 C ATOM 513 OD1 ASP A 32 -3.892 -7.817 -11.967 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.626 -8.501 -10.364 1.00 25.17 O ATOM 0 H ASP A 32 -4.597 -4.766 -8.632 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.964 -6.759 -10.132 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.693 -5.608 -10.466 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.086 -6.511 -9.092 1.00 18.01 H new ATOM 519 N LYS A 33 -4.769 -7.851 -7.260 1.00 14.22 N ATOM 520 CA LYS A 33 -4.867 -8.965 -6.339 1.00 14.00 C ATOM 521 C LYS A 33 -6.194 -9.024 -5.532 1.00 12.37 C ATOM 522 O LYS A 33 -6.845 -10.051 -5.488 1.00 12.17 O ATOM 523 CB LYS A 33 -3.648 -9.083 -5.379 1.00 18.62 C ATOM 524 CG LYS A 33 -3.550 -10.429 -4.693 1.00 24.00 C ATOM 525 CD LYS A 33 -2.209 -10.611 -3.921 1.00 27.61 C ATOM 526 CE LYS A 33 -0.969 -10.909 -4.890 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.078 -12.316 -5.407 1.00 30.06 N ATOM 0 H LYS A 33 -4.178 -7.084 -6.938 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.863 -9.831 -7.001 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -2.733 -8.903 -5.943 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -3.714 -8.302 -4.622 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -4.383 -10.540 -3.999 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -3.647 -11.220 -5.437 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.003 -9.711 -3.342 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.313 -11.430 -3.210 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.962 -10.203 -5.720 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.030 -10.778 -4.351 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.233 -12.546 -5.969 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.151 -12.975 -4.606 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.925 -12.402 -6.004 1.00 30.06 H new ATOM 541 N GLU A 34 -6.601 -7.926 -4.813 1.00 10.11 N ATOM 542 CA GLU A 34 -7.788 -7.915 -3.884 1.00 10.07 C ATOM 543 C GLU A 34 -9.014 -7.228 -4.528 1.00 9.32 C ATOM 544 O GLU A 34 -10.140 -7.236 -3.979 1.00 11.61 O ATOM 545 CB GLU A 34 -7.520 -7.215 -2.576 1.00 14.77 C ATOM 546 CG GLU A 34 -6.510 -7.862 -1.554 1.00 18.75 C ATOM 547 CD GLU A 34 -7.141 -9.071 -0.971 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.083 -8.984 -0.122 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.809 -10.194 -1.414 1.00 25.19 O ATOM 0 H GLU A 34 -6.119 -7.028 -4.860 1.00 10.11 H new ATOM 0 HA GLU A 34 -7.989 -8.969 -3.691 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.157 -6.214 -2.807 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.475 -7.097 -2.064 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.579 -8.125 -2.056 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.258 -7.150 -0.768 1.00 18.75 H new ATOM 556 N GLY A 35 -8.921 -6.568 -5.710 1.00 7.22 N ATOM 557 CA GLY A 35 -10.071 -5.986 -6.351 1.00 6.29 C ATOM 558 C GLY A 35 -10.391 -4.531 -5.986 1.00 6.93 C ATOM 559 O GLY A 35 -11.301 -3.860 -6.528 1.00 7.41 O ATOM 0 H GLY A 35 -8.047 -6.439 -6.220 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -9.927 -6.044 -7.430 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -10.941 -6.598 -6.113 1.00 6.29 H new ATOM 563 N ILE A 36 -9.761 -3.972 -4.919 1.00 5.86 N ATOM 564 CA ILE A 36 -10.133 -2.676 -4.312 1.00 6.07 C ATOM 565 C ILE A 36 -9.681 -1.514 -5.147 1.00 6.36 C ATOM 566 O ILE A 36 -8.452 -1.435 -5.344 1.00 6.18 O ATOM 567 CB ILE A 36 -9.576 -2.581 -2.901 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.068 -3.690 -2.004 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.890 -1.219 -2.171 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.136 -3.909 -0.863 1.00 9.49 C ATOM 0 H ILE A 36 -8.971 -4.419 -4.454 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.221 -2.629 -4.266 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.500 -2.661 -3.057 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.060 -3.443 -1.625 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.167 -4.611 -2.579 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.457 -1.234 -1.171 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.461 -0.394 -2.740 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -10.969 -1.086 -2.097 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.515 -4.714 -0.233 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.151 -4.180 -1.244 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.059 -2.994 -0.276 1.00 9.49 H new ATOM 582 N PRO A 37 -10.504 -0.593 -5.637 1.00 8.65 N ATOM 583 CA PRO A 37 -10.079 0.600 -6.382 1.00 9.18 C ATOM 584 C PRO A 37 -8.910 1.361 -5.725 1.00 9.85 C ATOM 585 O PRO A 37 -9.163 1.508 -4.526 1.00 8.51 O ATOM 586 CB PRO A 37 -11.340 1.497 -6.319 1.00 11.42 C ATOM 587 CG PRO A 37 -12.444 0.473 -6.459 1.00 9.27 C ATOM 588 CD PRO A 37 -11.935 -0.690 -5.558 1.00 8.33 C ATOM 0 HA PRO A 37 -9.726 0.333 -7.378 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.406 2.046 -5.380 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.360 2.234 -7.122 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.404 0.861 -6.118 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.577 0.157 -7.494 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.286 -0.582 -4.532 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.290 -1.656 -5.916 1.00 8.33 H new ATOM 596 N PRO A 38 -7.795 1.800 -6.367 1.00 8.71 N ATOM 597 CA PRO A 38 -6.717 2.623 -5.734 1.00 9.08 C ATOM 598 C PRO A 38 -7.308 3.846 -4.941 1.00 9.28 C ATOM 599 O PRO A 38 -6.766 4.210 -3.889 1.00 6.50 O ATOM 600 CB PRO A 38 -5.930 3.095 -6.908 1.00 10.31 C ATOM 601 CG PRO A 38 -5.902 1.813 -7.773 1.00 10.81 C ATOM 602 CD PRO A 38 -7.368 1.276 -7.654 1.00 12.00 C ATOM 0 HA PRO A 38 -6.132 2.062 -5.006 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.411 3.928 -7.420 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.930 3.427 -6.629 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.634 2.030 -8.807 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.176 1.090 -7.400 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.998 1.635 -8.467 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.404 0.187 -7.680 1.00 12.00 H new ATOM 610 N ASP A 39 -8.410 4.408 -5.448 1.00 11.20 N ATOM 611 CA ASP A 39 -9.048 5.610 -4.840 1.00 14.96 C ATOM 612 C ASP A 39 -9.559 5.269 -3.405 1.00 13.99 C ATOM 613 O ASP A 39 -9.512 6.095 -2.514 1.00 13.75 O ATOM 614 CB ASP A 39 -10.194 6.174 -5.676 1.00 24.16 C ATOM 615 CG ASP A 39 -9.542 6.601 -6.969 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.725 7.532 -6.969 1.00 34.22 O ATOM 617 OD2 ASP A 39 -9.985 6.064 -8.009 1.00 35.55 O ATOM 0 H ASP A 39 -8.889 4.059 -6.278 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.281 6.383 -4.797 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.966 5.424 -5.849 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.674 7.016 -5.176 1.00 24.16 H new ATOM 622 N GLN A 40 -9.985 4.038 -3.097 1.00 11.60 N ATOM 623 CA GLN A 40 -10.529 3.563 -1.855 1.00 10.76 C ATOM 624 C GLN A 40 -9.490 3.039 -0.860 1.00 8.01 C ATOM 625 O GLN A 40 -9.893 2.679 0.214 1.00 8.96 O ATOM 626 CB GLN A 40 -11.573 2.463 -2.270 1.00 11.14 C ATOM 627 CG GLN A 40 -12.629 2.203 -1.158 1.00 14.85 C ATOM 628 CD GLN A 40 -13.722 1.153 -1.486 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.705 0.045 -0.936 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.687 1.521 -2.359 1.00 18.16 N ATOM 0 H GLN A 40 -9.946 3.291 -3.790 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.984 4.385 -1.302 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.080 2.772 -3.184 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.049 1.534 -2.495 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.106 1.884 -0.257 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.120 3.148 -0.924 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.660 2.446 -2.789 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.441 0.874 -2.588 1.00 18.16 H new ATOM 639 N GLN A 41 -8.194 3.071 -1.191 1.00 6.52 N ATOM 640 CA GLN A 41 -7.157 2.416 -0.379 1.00 3.87 C ATOM 641 C GLN A 41 -6.340 3.489 0.242 1.00 4.79 C ATOM 642 O GLN A 41 -5.877 4.411 -0.397 1.00 6.34 O ATOM 643 CB GLN A 41 -6.127 1.625 -1.239 1.00 4.20 C ATOM 644 CG GLN A 41 -6.778 0.451 -1.945 1.00 3.20 C ATOM 645 CD GLN A 41 -5.785 -0.311 -2.803 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.596 -0.354 -2.328 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.182 -0.663 -4.013 1.00 7.13 N ATOM 0 H GLN A 41 -7.835 3.546 -2.020 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.669 1.749 0.314 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.679 2.291 -1.976 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.319 1.265 -0.602 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.212 -0.223 -1.206 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.597 0.810 -2.568 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.165 -0.581 -4.271 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.505 -1.017 -4.689 1.00 7.13 H new ATOM 656 N ARG A 42 -6.122 3.363 1.575 1.00 5.73 N ATOM 657 CA ARG A 42 -5.245 4.261 2.314 1.00 6.97 C ATOM 658 C ARG A 42 -4.207 3.336 2.970 1.00 7.15 C ATOM 659 O ARG A 42 -4.567 2.469 3.805 1.00 7.33 O ATOM 660 CB ARG A 42 -6.014 4.955 3.454 1.00 13.23 C ATOM 661 CG ARG A 42 -6.808 6.150 2.944 1.00 21.27 C ATOM 662 CD ARG A 42 -7.478 6.918 4.092 1.00 26.14 C ATOM 663 NE ARG A 42 -7.836 8.266 3.553 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.519 9.234 4.203 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.273 9.021 5.266 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.378 10.459 3.774 1.00 36.39 N ATOM 0 H ARG A 42 -6.552 2.638 2.149 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.822 5.023 1.659 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.690 4.242 3.925 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.312 5.283 4.221 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.146 6.820 2.396 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.569 5.809 2.242 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.366 6.393 4.443 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.804 7.008 4.944 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.535 8.475 2.601 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.366 8.078 5.645 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.762 9.799 5.709 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.771 10.654 2.978 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -8.875 11.221 4.235 1.00 36.39 H new ATOM 680 N LEU A 43 -2.914 3.526 2.675 1.00 4.65 N ATOM 681 CA LEU A 43 -1.914 2.599 3.123 1.00 3.51 C ATOM 682 C LEU A 43 -1.068 3.406 4.215 1.00 5.56 C ATOM 683 O LEU A 43 -0.417 4.419 3.915 1.00 4.19 O ATOM 684 CB LEU A 43 -1.024 2.087 1.954 1.00 3.74 C ATOM 685 CG LEU A 43 -1.743 1.531 0.652 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.751 0.893 -0.313 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.813 0.527 1.041 1.00 6.41 C ATOM 0 H LEU A 43 -2.557 4.312 2.132 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.358 1.696 3.542 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.371 2.905 1.650 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.384 1.296 2.345 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.204 2.375 0.140 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.282 0.525 -1.191 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.014 1.635 -0.620 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -0.246 0.062 0.180 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -3.302 0.150 0.143 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -2.355 -0.302 1.580 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.551 1.011 1.680 1.00 6.41 H new ATOM 699 N ILE A 44 -1.146 2.966 5.530 1.00 4.58 N ATOM 700 CA ILE A 44 -0.486 3.515 6.709 1.00 5.55 C ATOM 701 C ILE A 44 0.625 2.559 7.054 1.00 5.46 C ATOM 702 O ILE A 44 0.459 1.358 6.972 1.00 6.04 O ATOM 703 CB ILE A 44 -1.441 3.628 7.850 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.522 4.632 7.432 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.745 3.918 9.197 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.596 4.848 8.544 1.00 13.90 C ATOM 0 H ILE A 44 -1.722 2.159 5.772 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.106 4.517 6.510 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.922 2.672 8.055 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.054 5.587 7.192 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.010 4.279 6.523 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.494 3.989 9.986 1.00 7.39 H new ATOM 0 HG22 ILE A 44 -0.049 3.111 9.428 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.200 4.859 9.129 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.338 5.567 8.198 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -4.086 3.900 8.766 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.115 5.228 9.445 1.00 13.90 H new ATOM 718 N PHE A 45 1.847 3.106 7.236 1.00 6.75 N ATOM 719 CA PHE A 45 3.089 2.461 7.581 1.00 4.70 C ATOM 720 C PHE A 45 3.868 3.474 8.414 1.00 6.34 C ATOM 721 O PHE A 45 4.022 4.630 8.011 1.00 5.45 O ATOM 722 CB PHE A 45 3.872 1.945 6.277 1.00 5.51 C ATOM 723 CG PHE A 45 5.157 1.122 6.607 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.204 -0.254 6.953 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.394 1.828 6.561 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.437 -0.868 7.313 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.575 1.234 6.939 1.00 6.64 C ATOM 728 CZ PHE A 45 7.607 -0.067 7.395 1.00 6.84 C ATOM 0 H PHE A 45 1.978 4.112 7.129 1.00 6.75 H new ATOM 0 HA PHE A 45 2.932 1.552 8.162 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.200 1.330 5.679 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.147 2.804 5.665 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.297 -0.840 6.943 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.404 2.853 6.221 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.482 -1.927 7.521 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.495 1.797 6.878 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.516 -0.474 7.812 1.00 6.84 H new ATOM 738 N ALA A 46 4.257 3.018 9.654 1.00 6.53 N ATOM 739 CA ALA A 46 5.107 3.784 10.554 1.00 7.15 C ATOM 740 C ALA A 46 4.645 5.198 10.854 1.00 9.00 C ATOM 741 O ALA A 46 5.339 6.209 10.586 1.00 11.15 O ATOM 742 CB ALA A 46 6.610 3.709 10.036 1.00 8.99 C ATOM 0 H ALA A 46 3.976 2.112 10.028 1.00 6.53 H new ATOM 0 HA ALA A 46 5.033 3.313 11.534 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.254 4.280 10.704 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.937 2.669 10.018 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.670 4.126 9.031 1.00 8.99 H new ATOM 748 N GLY A 47 3.361 5.299 11.237 1.00 9.35 N ATOM 749 CA GLY A 47 2.589 6.548 11.658 1.00 11.68 C ATOM 750 C GLY A 47 2.100 7.375 10.472 1.00 11.14 C ATOM 751 O GLY A 47 1.601 8.443 10.630 1.00 13.93 O ATOM 0 H GLY A 47 2.767 4.470 11.274 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.733 6.252 12.265 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.227 7.168 12.288 1.00 11.68 H new ATOM 755 N LYS A 48 2.313 6.897 9.208 1.00 10.47 N ATOM 756 CA LYS A 48 2.235 7.692 7.972 1.00 8.82 C ATOM 757 C LYS A 48 1.308 7.075 6.977 1.00 7.68 C ATOM 758 O LYS A 48 1.456 5.946 6.538 1.00 6.47 O ATOM 759 CB LYS A 48 3.670 7.784 7.355 1.00 9.74 C ATOM 760 CG LYS A 48 4.676 8.581 8.225 1.00 14.14 C ATOM 761 CD LYS A 48 5.973 8.740 7.543 1.00 16.32 C ATOM 762 CE LYS A 48 7.007 9.447 8.370 1.00 20.04 C ATOM 763 NZ LYS A 48 8.332 9.347 7.726 1.00 23.92 N ATOM 0 H LYS A 48 2.549 5.920 9.032 1.00 10.47 H new ATOM 0 HA LYS A 48 1.849 8.682 8.216 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.055 6.776 7.203 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.604 8.252 6.373 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.262 9.563 8.455 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.824 8.067 9.175 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.352 7.756 7.268 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.821 9.294 6.617 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.732 10.495 8.491 1.00 20.04 H new ATOM 0 HE3 LYS A 48 7.046 9.010 9.368 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 9.039 9.840 8.308 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.598 8.346 7.633 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 8.294 9.784 6.783 1.00 23.92 H new ATOM 777 N GLN A 49 0.324 7.912 6.502 1.00 8.89 N ATOM 778 CA GLN A 49 -0.391 7.500 5.254 1.00 7.18 C ATOM 779 C GLN A 49 0.440 7.859 4.006 1.00 8.23 C ATOM 780 O GLN A 49 0.728 9.032 3.795 1.00 9.70 O ATOM 781 CB GLN A 49 -1.740 8.250 5.262 1.00 11.67 C ATOM 782 CG GLN A 49 -2.804 7.604 4.385 1.00 15.82 C ATOM 783 CD GLN A 49 -4.014 8.519 4.547 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.793 8.282 5.478 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.284 9.469 3.645 1.00 20.67 N ATOM 0 H GLN A 49 0.032 8.794 6.922 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.546 6.422 5.222 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.110 8.304 6.286 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.578 9.274 4.927 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.483 7.545 3.345 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -3.025 6.587 4.708 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.630 9.650 2.884 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.144 10.012 3.718 1.00 20.67 H new ATOM 794 N LEU A 50 0.793 6.861 3.174 1.00 6.51 N ATOM 795 CA LEU A 50 1.789 6.985 2.172 1.00 7.41 C ATOM 796 C LEU A 50 1.189 7.728 0.995 1.00 8.27 C ATOM 797 O LEU A 50 0.080 7.550 0.590 1.00 8.34 O ATOM 798 CB LEU A 50 2.368 5.624 1.763 1.00 7.13 C ATOM 799 CG LEU A 50 2.705 4.647 2.941 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.091 3.242 2.423 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.681 5.278 3.958 1.00 9.11 C ATOM 0 H LEU A 50 0.364 5.936 3.206 1.00 6.51 H new ATOM 0 HA LEU A 50 2.633 7.552 2.566 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.657 5.132 1.099 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.277 5.795 1.186 1.00 7.13 H new ATOM 0 HG LEU A 50 1.799 4.479 3.523 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.318 2.592 3.268 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.260 2.823 1.856 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.967 3.320 1.780 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.886 4.565 4.756 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.613 5.537 3.455 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.234 6.178 4.381 1.00 9.11 H new ATOM 813 N GLU A 51 1.950 8.605 0.315 1.00 9.43 N ATOM 814 CA GLU A 51 1.491 9.500 -0.718 1.00 11.90 C ATOM 815 C GLU A 51 1.816 8.962 -2.126 1.00 11.49 C ATOM 816 O GLU A 51 2.944 8.549 -2.399 1.00 9.88 O ATOM 817 CB GLU A 51 1.935 10.991 -0.473 1.00 16.56 C ATOM 818 CG GLU A 51 1.179 11.629 0.674 1.00 26.06 C ATOM 819 CD GLU A 51 1.620 13.119 0.878 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.811 13.402 1.124 1.00 32.13 O ATOM 821 OE2 GLU A 51 0.744 14.030 0.780 1.00 33.44 O ATOM 0 H GLU A 51 2.950 8.699 0.494 1.00 9.43 H new ATOM 0 HA GLU A 51 0.403 9.531 -0.663 1.00 11.90 H new ATOM 0 HB2 GLU A 51 3.004 11.021 -0.263 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.772 11.571 -1.381 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.108 11.587 0.476 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.357 11.065 1.590 1.00 26.06 H new ATOM 828 N ASP A 52 0.818 9.047 -3.022 1.00 12.71 N ATOM 829 CA ASP A 52 0.770 8.340 -4.272 1.00 16.56 C ATOM 830 C ASP A 52 1.876 8.562 -5.280 1.00 15.83 C ATOM 831 O ASP A 52 2.272 7.721 -6.113 1.00 17.21 O ATOM 832 CB ASP A 52 -0.617 8.691 -4.844 1.00 21.05 C ATOM 833 CG ASP A 52 -1.711 8.216 -3.965 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.073 8.961 -3.034 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.337 7.204 -4.279 1.00 28.37 O ATOM 0 H ASP A 52 0.001 9.638 -2.871 1.00 12.71 H new ATOM 0 HA ASP A 52 0.936 7.282 -4.067 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.695 9.771 -4.971 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.726 8.245 -5.833 1.00 21.05 H new ATOM 840 N GLY A 53 2.392 9.805 -5.265 1.00 15.00 N ATOM 841 CA GLY A 53 3.369 10.326 -6.220 1.00 11.77 C ATOM 842 C GLY A 53 4.850 10.107 -5.857 1.00 11.10 C ATOM 843 O GLY A 53 5.755 10.634 -6.509 1.00 11.25 O ATOM 0 H GLY A 53 2.126 10.493 -4.560 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.181 9.865 -7.190 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.198 11.396 -6.337 1.00 11.77 H new ATOM 847 N ARG A 54 5.054 9.422 -4.766 1.00 8.53 N ATOM 848 CA ARG A 54 6.290 9.034 -4.108 1.00 9.05 C ATOM 849 C ARG A 54 6.402 7.540 -4.163 1.00 8.96 C ATOM 850 O ARG A 54 5.457 6.805 -4.572 1.00 11.60 O ATOM 851 CB ARG A 54 6.353 9.491 -2.621 1.00 7.97 C ATOM 852 CG ARG A 54 5.987 10.962 -2.360 1.00 9.62 C ATOM 853 CD ARG A 54 6.270 11.405 -0.917 1.00 12.20 C ATOM 854 NE ARG A 54 7.767 11.458 -0.808 1.00 18.23 N ATOM 855 CZ ARG A 54 8.369 12.235 0.006 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.714 12.864 0.985 1.00 25.50 N ATOM 857 NH2 ARG A 54 9.707 12.446 -0.046 1.00 23.38 N ATOM 0 H ARG A 54 4.253 9.072 -4.241 1.00 8.53 H new ATOM 0 HA ARG A 54 7.113 9.522 -4.629 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.683 8.860 -2.037 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.362 9.315 -2.248 1.00 7.97 H new ATOM 0 HG2 ARG A 54 6.548 11.597 -3.046 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.930 11.112 -2.579 1.00 9.62 H new ATOM 0 HD2 ARG A 54 5.825 12.378 -0.709 1.00 12.20 H new ATOM 0 HD3 ARG A 54 5.848 10.702 -0.199 1.00 12.20 H new ATOM 0 HE ARG A 54 8.324 10.849 -1.408 1.00 18.23 H new ATOM 0 HH11 ARG A 54 6.709 12.729 1.095 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.219 13.480 1.623 1.00 25.50 H new ATOM 0 HH21 ARG A 54 10.270 11.976 -0.754 1.00 23.38 H new ATOM 0 HH22 ARG A 54 10.150 13.075 0.623 1.00 23.38 H new ATOM 871 N THR A 55 7.618 7.007 -3.823 1.00 9.05 N ATOM 872 CA THR A 55 7.989 5.587 -3.991 1.00 9.03 C ATOM 873 C THR A 55 8.194 4.948 -2.611 1.00 8.15 C ATOM 874 O THR A 55 8.238 5.598 -1.551 1.00 5.91 O ATOM 875 CB THR A 55 9.193 5.323 -4.789 1.00 11.15 C ATOM 876 OG1 THR A 55 10.364 5.815 -4.217 1.00 11.95 O ATOM 877 CG2 THR A 55 8.959 5.916 -6.149 1.00 11.71 C ATOM 0 H THR A 55 8.368 7.569 -3.421 1.00 9.05 H new ATOM 0 HA THR A 55 7.157 5.155 -4.547 1.00 9.03 H new ATOM 0 HB THR A 55 9.350 4.246 -4.845 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.286 6.784 -4.094 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.833 5.742 -6.777 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.086 5.449 -6.604 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.788 6.988 -6.054 1.00 11.71 H new ATOM 885 N LEU A 56 8.164 3.606 -2.621 1.00 6.91 N ATOM 886 CA LEU A 56 8.568 2.755 -1.467 1.00 8.29 C ATOM 887 C LEU A 56 10.023 3.094 -1.068 1.00 8.05 C ATOM 888 O LEU A 56 10.304 3.171 0.143 1.00 10.17 O ATOM 889 CB LEU A 56 8.619 1.232 -1.920 1.00 6.60 C ATOM 890 CG LEU A 56 7.231 0.589 -2.139 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.241 -0.170 -3.438 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.778 -0.362 -1.026 1.00 8.64 C ATOM 0 H LEU A 56 7.858 3.067 -3.431 1.00 6.91 H new ATOM 0 HA LEU A 56 7.859 2.924 -0.657 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.191 1.159 -2.845 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.158 0.658 -1.166 1.00 6.60 H new ATOM 0 HG LEU A 56 6.521 1.416 -2.144 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.265 -0.627 -3.600 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.462 0.514 -4.257 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.004 -0.948 -3.399 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.794 -0.763 -1.268 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.491 -1.181 -0.934 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.726 0.181 -0.082 1.00 8.64 H new ATOM 904 N SER A 57 10.968 3.327 -1.945 1.00 8.92 N ATOM 905 CA SER A 57 12.302 3.872 -1.558 1.00 9.00 C ATOM 906 C SER A 57 12.200 5.182 -0.788 1.00 9.44 C ATOM 907 O SER A 57 12.949 5.273 0.231 1.00 10.91 O ATOM 908 CB SER A 57 13.325 4.147 -2.751 1.00 10.32 C ATOM 909 OG SER A 57 14.586 4.660 -2.304 1.00 13.59 O ATOM 0 H SER A 57 10.864 3.155 -2.945 1.00 8.92 H new ATOM 0 HA SER A 57 12.692 3.058 -0.946 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.491 3.220 -3.300 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.878 4.855 -3.449 1.00 10.32 H new ATOM 0 HG SER A 57 15.171 4.808 -3.076 1.00 13.59 H new ATOM 915 N ASP A 58 11.422 6.204 -1.130 1.00 9.11 N ATOM 916 CA ASP A 58 11.353 7.483 -0.397 1.00 7.91 C ATOM 917 C ASP A 58 10.853 7.339 0.983 1.00 9.12 C ATOM 918 O ASP A 58 11.187 8.165 1.868 1.00 8.61 O ATOM 919 CB ASP A 58 10.327 8.351 -1.137 1.00 8.41 C ATOM 920 CG ASP A 58 10.745 8.702 -2.576 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.817 9.378 -2.746 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.985 8.369 -3.529 1.00 11.70 O ATOM 0 H ASP A 58 10.804 6.175 -1.941 1.00 9.11 H new ATOM 0 HA ASP A 58 12.359 7.900 -0.352 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.371 7.828 -1.162 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.171 9.273 -0.577 1.00 8.41 H new ATOM 927 N TYR A 59 9.983 6.348 1.223 1.00 7.97 N ATOM 928 CA TYR A 59 9.574 6.008 2.558 1.00 8.45 C ATOM 929 C TYR A 59 10.479 4.980 3.212 1.00 10.98 C ATOM 930 O TYR A 59 10.355 4.692 4.406 1.00 12.95 O ATOM 931 CB TYR A 59 8.066 5.591 2.597 1.00 7.94 C ATOM 932 CG TYR A 59 7.102 6.657 2.383 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.741 7.527 3.419 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.585 6.889 1.102 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.836 8.605 3.226 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.651 7.942 0.907 1.00 6.52 C ATOM 937 CZ TYR A 59 5.294 8.801 1.972 1.00 6.76 C ATOM 938 OH TYR A 59 4.250 9.714 1.880 1.00 7.63 O ATOM 0 H TYR A 59 9.557 5.776 0.494 1.00 7.97 H new ATOM 0 HA TYR A 59 9.679 6.910 3.161 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.903 4.824 1.840 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.862 5.133 3.565 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.166 7.373 4.400 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.893 6.273 0.270 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.577 9.259 4.045 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.208 8.088 -0.067 1.00 6.52 H new ATOM 0 HH TYR A 59 4.611 10.608 1.703 1.00 7.63 H new ATOM 948 N ASN A 60 11.499 4.475 2.471 1.00 12.38 N ATOM 949 CA ASN A 60 12.441 3.505 2.937 1.00 13.94 C ATOM 950 C ASN A 60 11.872 2.159 3.358 1.00 14.16 C ATOM 951 O ASN A 60 12.312 1.476 4.308 1.00 14.26 O ATOM 952 CB ASN A 60 13.495 3.953 3.911 1.00 19.23 C ATOM 953 CG ASN A 60 14.279 5.133 3.354 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.934 6.312 3.513 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.358 4.796 2.628 1.00 24.09 N ATOM 0 H ASN A 60 11.667 4.761 1.506 1.00 12.38 H new ATOM 0 HA ASN A 60 12.965 3.361 1.992 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.028 4.234 4.855 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.174 3.127 4.124 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.923 5.522 2.187 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.613 3.814 2.518 1.00 24.09 H new ATOM 962 N ILE A 61 10.934 1.655 2.568 1.00 11.08 N ATOM 963 CA ILE A 61 10.205 0.443 2.821 1.00 11.78 C ATOM 964 C ILE A 61 11.043 -0.786 2.485 1.00 13.74 C ATOM 965 O ILE A 61 11.603 -0.868 1.379 1.00 14.60 O ATOM 966 CB ILE A 61 8.766 0.347 2.289 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.963 1.515 2.956 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.240 -1.075 2.599 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.612 1.896 2.387 1.00 11.42 C ATOM 0 H ILE A 61 10.656 2.108 1.697 1.00 11.08 H new ATOM 0 HA ILE A 61 10.030 0.479 3.896 1.00 11.78 H new ATOM 0 HB ILE A 61 8.673 0.470 1.210 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.817 1.257 4.005 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.593 2.404 2.931 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.218 -1.173 2.232 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.874 -1.813 2.108 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.256 -1.242 3.676 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.193 2.720 2.965 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.728 2.203 1.348 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.941 1.039 2.439 1.00 11.42 H new ATOM 981 N GLN A 62 11.236 -1.746 3.404 1.00 13.97 N ATOM 982 CA GLN A 62 12.121 -2.882 3.321 1.00 15.52 C ATOM 983 C GLN A 62 11.471 -4.061 2.701 1.00 13.94 C ATOM 984 O GLN A 62 10.239 -4.197 2.560 1.00 12.15 O ATOM 985 CB GLN A 62 12.611 -3.179 4.816 1.00 19.53 C ATOM 986 CG GLN A 62 13.895 -3.887 4.822 1.00 26.38 C ATOM 987 CD GLN A 62 14.162 -4.399 6.233 1.00 30.61 C ATOM 988 OE1 GLN A 62 13.777 -3.743 7.206 1.00 33.23 O ATOM 989 NE2 GLN A 62 14.875 -5.520 6.401 1.00 32.71 N ATOM 0 H GLN A 62 10.729 -1.731 4.289 1.00 13.97 H new ATOM 0 HA GLN A 62 12.968 -2.663 2.671 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.707 -2.241 5.363 1.00 19.53 H new ATOM 0 HB3 GLN A 62 11.861 -3.776 5.336 1.00 19.53 H new ATOM 0 HG2 GLN A 62 13.872 -4.717 4.116 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.696 -3.220 4.504 1.00 26.38 H new ATOM 0 HE21 GLN A 62 15.187 -6.053 5.589 1.00 32.71 H new ATOM 0 HE22 GLN A 62 15.106 -5.841 7.341 1.00 32.71 H new ATOM 998 N LYS A 63 12.217 -5.023 2.159 1.00 11.73 N ATOM 999 CA LYS A 63 11.679 -6.272 1.676 1.00 11.97 C ATOM 1000 C LYS A 63 11.098 -7.000 2.833 1.00 10.41 C ATOM 1001 O LYS A 63 11.650 -6.946 3.903 1.00 9.59 O ATOM 1002 CB LYS A 63 12.673 -7.241 0.878 1.00 13.73 C ATOM 1003 CG LYS A 63 13.895 -7.746 1.648 1.00 16.98 C ATOM 1004 CD LYS A 63 14.767 -8.517 0.657 1.00 20.19 C ATOM 1005 CE LYS A 63 16.160 -8.811 1.232 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.046 -9.657 0.451 1.00 25.97 N ATOM 0 H LYS A 63 13.228 -4.945 2.046 1.00 11.73 H new ATOM 0 HA LYS A 63 10.942 -5.991 0.924 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.105 -8.105 0.534 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.022 -6.715 -0.011 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.449 -6.913 2.080 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.591 -8.389 2.474 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.277 -9.455 0.394 1.00 20.19 H new ATOM 0 HD3 LYS A 63 14.868 -7.941 -0.263 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.664 -7.858 1.396 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.029 -9.274 2.210 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.949 -9.772 0.954 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.605 -10.589 0.314 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.220 -9.216 -0.475 1.00 25.97 H new ATOM 1020 N GLU A 64 10.051 -7.774 2.605 1.00 10.04 N ATOM 1021 CA GLU A 64 9.398 -8.506 3.685 1.00 10.94 C ATOM 1022 C GLU A 64 8.865 -7.625 4.864 1.00 9.74 C ATOM 1023 O GLU A 64 8.750 -8.144 6.026 1.00 9.42 O ATOM 1024 CB GLU A 64 10.215 -9.683 4.216 1.00 18.31 C ATOM 1025 CG GLU A 64 10.515 -10.747 3.135 1.00 24.16 C ATOM 1026 CD GLU A 64 11.109 -12.025 3.637 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.086 -12.321 4.849 1.00 32.61 O ATOM 1028 OE2 GLU A 64 11.660 -12.822 2.764 1.00 31.72 O ATOM 0 H GLU A 64 9.633 -7.914 1.685 1.00 10.04 H new ATOM 0 HA GLU A 64 8.516 -8.911 3.189 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.155 -9.311 4.623 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.675 -10.151 5.039 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.588 -10.979 2.611 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.196 -10.313 2.402 1.00 24.16 H new ATOM 1035 N SER A 65 8.472 -6.341 4.582 1.00 6.85 N ATOM 1036 CA SER A 65 7.925 -5.383 5.492 1.00 6.90 C ATOM 1037 C SER A 65 6.449 -5.114 5.362 1.00 4.72 C ATOM 1038 O SER A 65 5.874 -5.124 4.262 1.00 3.91 O ATOM 1039 CB SER A 65 8.575 -4.043 5.201 1.00 7.28 C ATOM 1040 OG SER A 65 8.236 -3.101 6.192 1.00 10.56 O ATOM 0 H SER A 65 8.551 -5.962 3.638 1.00 6.85 H new ATOM 0 HA SER A 65 8.108 -5.806 6.480 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.658 -4.160 5.158 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.254 -3.682 4.224 1.00 7.28 H new ATOM 0 HG SER A 65 7.420 -2.627 5.927 1.00 10.56 H new ATOM 1046 N THR A 66 5.768 -4.888 6.477 1.00 4.48 N ATOM 1047 CA THR A 66 4.282 -5.010 6.501 1.00 3.80 C ATOM 1048 C THR A 66 3.476 -3.711 6.580 1.00 4.60 C ATOM 1049 O THR A 66 3.613 -2.976 7.549 1.00 5.33 O ATOM 1050 CB THR A 66 3.848 -5.765 7.753 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.633 -6.979 7.834 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.372 -6.215 7.814 1.00 3.40 C ATOM 0 H THR A 66 6.191 -4.624 7.367 1.00 4.48 H new ATOM 0 HA THR A 66 4.075 -5.495 5.547 1.00 3.80 H new ATOM 0 HB THR A 66 3.993 -5.054 8.566 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.374 -7.483 8.633 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.190 -6.740 8.752 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.723 -5.342 7.755 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.160 -6.882 6.978 1.00 3.40 H new ATOM 1060 N LEU A 67 2.743 -3.415 5.491 1.00 4.17 N ATOM 1061 CA LEU A 67 1.912 -2.246 5.305 1.00 3.85 C ATOM 1062 C LEU A 67 0.526 -2.484 5.861 1.00 3.80 C ATOM 1063 O LEU A 67 -0.025 -3.573 5.790 1.00 5.54 O ATOM 1064 CB LEU A 67 1.774 -1.831 3.825 1.00 7.18 C ATOM 1065 CG LEU A 67 3.075 -1.887 3.034 1.00 9.67 C ATOM 1066 CD1 LEU A 67 2.747 -1.554 1.559 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.261 -1.073 3.572 1.00 11.66 C ATOM 0 H LEU A 67 2.725 -4.032 4.679 1.00 4.17 H new ATOM 0 HA LEU A 67 2.412 -1.439 5.841 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.042 -2.480 3.345 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.378 -0.816 3.780 1.00 7.18 H new ATOM 0 HG LEU A 67 3.456 -2.902 3.143 1.00 9.67 H new ATOM 0 HD11 LEU A 67 3.661 -1.586 0.967 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.037 -2.284 1.170 1.00 8.12 H new ATOM 0 HD13 LEU A 67 2.311 -0.557 1.499 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.120 -1.203 2.914 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.990 -0.018 3.611 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.515 -1.419 4.574 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.186 -1.526 6.493 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.556 -1.579 6.903 1.00 4.17 C ATOM 1081 C HIS A 68 -2.477 -1.078 5.776 1.00 5.32 C ATOM 1082 O HIS A 68 -2.314 0.025 5.283 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.816 -0.661 8.146 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.848 -1.002 9.269 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.374 -0.325 9.388 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.791 -2.021 10.095 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.083 -0.937 10.394 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.376 -1.947 10.858 1.00 16.30 N ATOM 0 H HIS A 68 0.242 -0.633 6.737 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.768 -2.619 7.150 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.701 0.385 7.864 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.842 -0.787 8.491 1.00 5.57 H new ATOM 0 HD1 HIS A 68 0.680 0.473 8.832 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.535 -2.800 10.173 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.059 -0.639 10.746 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.483 -1.894 5.343 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.411 -1.539 4.265 1.00 3.97 C ATOM 1098 C LEU A 69 -5.676 -1.157 4.947 1.00 5.07 C ATOM 1099 O LEU A 69 -6.342 -1.913 5.661 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.531 -2.677 3.248 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.813 -2.659 2.304 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.955 -1.439 1.371 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.806 -3.907 1.451 1.00 9.96 C ATOM 0 H LEU A 69 -3.660 -2.815 5.743 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.071 -0.701 3.656 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.643 -2.664 2.616 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.522 -3.622 3.792 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.662 -2.605 2.986 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.864 -1.538 0.778 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -6.009 -0.529 1.968 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -5.092 -1.387 0.707 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.680 -3.907 0.799 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.901 -3.928 0.844 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.833 -4.787 2.094 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.088 0.122 4.757 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.198 0.796 5.403 1.00 6.26 C ATOM 1117 C VAL A 70 -8.074 1.348 4.385 1.00 9.22 C ATOM 1118 O VAL A 70 -7.749 2.105 3.498 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.607 1.845 6.342 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -7.776 2.493 7.068 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.719 1.131 7.384 1.00 8.54 C ATOM 0 H VAL A 70 -5.607 0.735 4.099 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.813 0.121 5.998 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.017 2.581 5.796 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.402 3.253 7.754 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.444 2.956 6.342 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.321 1.734 7.630 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.290 1.868 8.062 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.322 0.423 7.952 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.917 0.597 6.874 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.384 1.004 4.391 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.365 1.568 3.465 1.00 16.06 C ATOM 1133 C LEU A 71 -10.668 3.066 3.755 1.00 18.09 C ATOM 1134 O LEU A 71 -10.681 3.520 4.894 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.678 0.681 3.323 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.398 -0.800 2.882 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.743 -1.511 2.706 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -10.576 -0.839 1.554 1.00 19.57 C ATOM 0 H LEU A 71 -9.779 0.326 5.043 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.895 1.542 2.482 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.204 0.673 4.277 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.343 1.147 2.596 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.807 -1.306 3.645 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -12.572 -2.543 2.399 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -13.287 -1.499 3.650 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.329 -0.998 1.943 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -10.394 -1.875 1.269 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -11.136 -0.338 0.764 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.623 -0.331 1.701 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.907 3.842 2.673 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.080 5.278 2.726 1.00 25.83 C ATOM 1152 C ARG A 72 -12.331 5.720 3.321 1.00 27.74 C ATOM 1153 O ARG A 72 -13.484 5.454 2.848 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.868 5.865 1.315 1.00 28.49 C ATOM 1155 CG ARG A 72 -10.514 7.367 1.289 1.00 31.79 C ATOM 1156 CD ARG A 72 -9.890 7.752 0.028 1.00 34.05 C ATOM 1157 NE ARG A 72 -9.726 9.163 -0.074 1.00 35.08 N ATOM 1158 CZ ARG A 72 -9.169 9.801 -1.122 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -8.731 9.073 -2.145 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -9.025 11.142 -1.044 1.00 35.02 N ATOM 0 H ARG A 72 -10.983 3.462 1.729 1.00 21.47 H new ATOM 0 HA ARG A 72 -10.322 5.665 3.407 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.071 5.309 0.821 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -11.775 5.709 0.731 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -11.418 7.957 1.443 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -9.839 7.596 2.114 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -8.918 7.266 -0.059 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -10.500 7.396 -0.802 1.00 34.05 H new ATOM 0 HE ARG A 72 -10.055 9.734 0.705 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -8.821 8.057 -2.124 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -8.305 9.530 -2.951 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -9.334 11.640 -0.209 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -8.607 11.656 -1.820 1.00 35.02 H new ATOM 1174 N LEU A 73 -12.191 6.610 4.326 1.00 28.93 N ATOM 1175 CA LEU A 73 -13.278 7.360 4.919 1.00 30.76 C ATOM 1176 C LEU A 73 -13.525 8.663 4.190 1.00 32.18 C ATOM 1177 O LEU A 73 -12.579 9.456 3.948 1.00 32.31 O ATOM 1178 CB LEU A 73 -13.137 7.680 6.387 1.00 30.53 C ATOM 1179 CG LEU A 73 -13.072 6.413 7.291 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -12.286 6.667 8.600 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -14.424 5.843 7.586 1.00 29.11 C ATOM 0 H LEU A 73 -11.286 6.820 4.747 1.00 28.93 H new ATOM 0 HA LEU A 73 -14.119 6.674 4.818 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -12.234 8.272 6.538 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -13.979 8.298 6.699 1.00 30.53 H new ATOM 0 HG LEU A 73 -12.526 5.668 6.713 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -12.268 5.755 9.197 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -11.265 6.963 8.360 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -12.771 7.462 9.167 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -14.317 4.962 8.219 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -15.029 6.589 8.101 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -14.912 5.562 6.653 1.00 29.11 H new ATOM 1193 N ARG A 74 -14.826 9.002 3.917 1.00 33.82 N ATOM 1194 CA ARG A 74 -15.243 10.083 2.953 1.00 35.33 C ATOM 1195 C ARG A 74 -15.791 11.275 3.718 1.00 36.22 C ATOM 1196 O ARG A 74 -16.498 12.201 3.252 1.00 36.70 O ATOM 1197 CB ARG A 74 -16.197 9.579 1.868 1.00 36.91 C ATOM 1198 CG ARG A 74 -15.672 8.458 0.927 1.00 38.62 C ATOM 1199 CD ARG A 74 -14.733 8.942 -0.100 1.00 39.75 C ATOM 1200 NE ARG A 74 -14.430 7.848 -1.082 1.00 41.13 N ATOM 1201 CZ ARG A 74 -13.752 8.054 -2.258 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -13.143 9.220 -2.500 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -13.674 7.097 -3.160 1.00 41.93 N ATOM 0 H ARG A 74 -15.618 8.534 4.359 1.00 33.82 H new ATOM 0 HA ARG A 74 -14.357 10.411 2.409 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -17.101 9.215 2.355 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -16.487 10.430 1.251 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -15.179 7.693 1.527 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -16.520 7.981 0.436 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -15.161 9.799 -0.620 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -13.811 9.283 0.371 1.00 39.75 H new ATOM 0 HE ARG A 74 -14.744 6.902 -0.864 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -13.179 9.968 -1.807 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -12.642 9.361 -3.377 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -14.119 6.196 -2.987 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -13.169 7.257 -4.031 1.00 41.93 H new ATOM 1217 N GLY A 75 -15.493 11.306 5.000 1.00 36.31 N ATOM 1218 CA GLY A 75 -15.537 12.445 5.895 1.00 36.07 C ATOM 1219 C GLY A 75 -14.294 13.266 5.936 1.00 36.16 C ATOM 1220 O GLY A 75 -14.203 14.269 6.667 1.00 36.26 O ATOM 0 H GLY A 75 -15.187 10.462 5.485 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -16.368 13.086 5.601 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -15.751 12.088 6.902 1.00 36.07 H new ATOM 1224 N GLY A 76 -13.287 12.910 5.179 1.00 36.05 N ATOM 1225 CA GLY A 76 -12.042 13.599 5.329 1.00 36.19 C ATOM 1226 C GLY A 76 -11.012 13.031 4.239 1.00 36.20 C ATOM 1227 O GLY A 76 -9.983 12.438 4.681 1.00 0.00 O ATOM 1228 OXT GLY A 76 -11.324 13.163 3.047 1.00 0.00 O ATOM 0 H GLY A 76 -13.305 12.171 4.476 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -12.184 14.671 5.194 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -11.648 13.454 6.335 1.00 36.19 H new TER 1232 GLY A 76