USER MOD reduce.3.24.130724 H: found=0, std=0, add=754, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 754 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 82 HIS : no HD1:sc= -3.46! K(o=-5.6!,f=-4.9) USER MOD Set 1.2: A 91 HIS : no HD1:sc= -2.04 K(o=-5.6,f=-6.5) USER MOD Set 1.3: A 95 GLN : amide:sc= -0.108 X(o=-5.6,f=-5.2) USER MOD Set 2.1: A 45 THR OG1 : rot -119:sc= 0.929 USER MOD Set 2.2: A 46 HIS : no HD1:sc= -0.0608 X(o=0.87,f=0.97) USER MOD Set 3.1: A 37 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 42 SER OG : rot -54:sc= 0.555 USER MOD Single : A 1 GLY N :NH3+ -119:sc= 0.0991 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0321 USER MOD Single : A 8 THR OG1 : rot 74:sc= 0.41 USER MOD Single : A 9 SER OG : rot 94:sc= 0.367 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -3.43! C(o=-3.4!,f=-11!) USER MOD Single : A 23 THR OG1 : rot -33:sc= -0.347! USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -2.25! C(o=-2.2!,f=-5.1!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot -47:sc= 0.432 USER MOD Single : A 40 THR OG1 : rot 16:sc= 1 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot -144:sc= -3.4! USER MOD Single : A 65 HIS : no HD1:sc= -2.86 K(o=-2.9,f=-1.7) USER MOD Single : A 67 GLN : amide:sc= -4.43! K(o=-4.4!,f=-2.3) USER MOD Single : A 68 THR OG1 : rot 92:sc= 0.163 USER MOD Single : A 70 THR OG1 : rot -63:sc= 1.51 USER MOD Single : A 73 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 75 SER OG : rot 180:sc=-0.00068 USER MOD Single : A 76 SER OG : rot 180:sc= 0 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0 USER MOD Single : A 84 THR OG1 : rot -162:sc= -0.975 USER MOD Single : A 86 HIS : no HD1:sc= -0.572 X(o=-0.57,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.333 13.586 -2.865 1.00 4.26 N ATOM 2 CA GLY A 1 -7.469 14.234 -3.562 1.00 3.40 C ATOM 3 C GLY A 1 -8.727 13.401 -3.483 1.00 2.51 C ATOM 4 O GLY A 1 -8.727 12.332 -2.875 1.00 2.92 O ATOM 0 H1 GLY A 1 -6.005 14.199 -2.091 1.00 4.26 H new ATOM 0 H2 GLY A 1 -6.640 12.672 -2.476 1.00 4.26 H new ATOM 0 H3 GLY A 1 -5.555 13.432 -3.538 1.00 4.26 H new ATOM 0 HA2 GLY A 1 -7.654 15.214 -3.122 1.00 3.40 H new ATOM 0 HA3 GLY A 1 -7.207 14.399 -4.607 1.00 3.40 H new ATOM 10 N SER A 2 -9.800 13.882 -4.096 1.00 1.84 N ATOM 11 CA SER A 2 -11.070 13.169 -4.096 1.00 1.44 C ATOM 12 C SER A 2 -11.095 12.113 -5.202 1.00 1.14 C ATOM 13 O SER A 2 -11.771 12.264 -6.220 1.00 1.80 O ATOM 14 CB SER A 2 -12.223 14.158 -4.265 1.00 1.89 C ATOM 15 OG SER A 2 -12.166 15.165 -3.266 1.00 2.47 O ATOM 0 H SER A 2 -9.816 14.767 -4.602 1.00 1.84 H new ATOM 0 HA SER A 2 -11.186 12.658 -3.140 1.00 1.44 H new ATOM 0 HB2 SER A 2 -12.176 14.615 -5.253 1.00 1.89 H new ATOM 0 HB3 SER A 2 -13.175 13.630 -4.203 1.00 1.89 H new ATOM 0 HG SER A 2 -12.910 15.791 -3.390 1.00 2.47 H new ATOM 21 N THR A 3 -10.346 11.044 -4.987 1.00 0.93 N ATOM 22 CA THR A 3 -10.205 9.981 -5.969 1.00 0.78 C ATOM 23 C THR A 3 -10.692 8.642 -5.406 1.00 0.84 C ATOM 24 O THR A 3 -10.892 7.680 -6.146 1.00 1.82 O ATOM 25 CB THR A 3 -8.724 9.868 -6.399 1.00 0.67 C ATOM 26 OG1 THR A 3 -8.335 11.037 -7.132 1.00 0.74 O ATOM 27 CG2 THR A 3 -8.463 8.618 -7.230 1.00 0.97 C ATOM 0 H THR A 3 -9.819 10.889 -4.128 1.00 0.93 H new ATOM 0 HA THR A 3 -10.820 10.226 -6.835 1.00 0.78 H new ATOM 0 HB THR A 3 -8.124 9.789 -5.492 1.00 0.67 H new ATOM 0 HG1 THR A 3 -7.395 10.958 -7.399 1.00 0.74 H new ATOM 0 HG21 THR A 3 -7.410 8.580 -7.510 1.00 0.97 H new ATOM 0 HG22 THR A 3 -8.715 7.733 -6.645 1.00 0.97 H new ATOM 0 HG23 THR A 3 -9.077 8.645 -8.130 1.00 0.97 H new ATOM 35 N ALA A 4 -10.937 8.615 -4.103 1.00 0.63 N ATOM 36 CA ALA A 4 -11.162 7.372 -3.364 1.00 0.52 C ATOM 37 C ALA A 4 -12.165 6.439 -4.031 1.00 0.42 C ATOM 38 O ALA A 4 -11.958 5.229 -4.047 1.00 0.34 O ATOM 39 CB ALA A 4 -11.631 7.687 -1.959 1.00 0.61 C ATOM 0 H ALA A 4 -10.986 9.454 -3.524 1.00 0.63 H new ATOM 0 HA ALA A 4 -10.206 6.849 -3.346 1.00 0.52 H new ATOM 0 HB1 ALA A 4 -11.797 6.758 -1.414 1.00 0.61 H new ATOM 0 HB2 ALA A 4 -10.872 8.278 -1.446 1.00 0.61 H new ATOM 0 HB3 ALA A 4 -12.562 8.252 -2.004 1.00 0.61 H new ATOM 45 N THR A 5 -13.255 7.004 -4.542 1.00 0.48 N ATOM 46 CA THR A 5 -14.288 6.250 -5.264 1.00 0.48 C ATOM 47 C THR A 5 -13.694 5.259 -6.269 1.00 0.39 C ATOM 48 O THR A 5 -14.310 4.243 -6.585 1.00 0.42 O ATOM 49 CB THR A 5 -15.224 7.228 -5.989 1.00 0.58 C ATOM 50 OG1 THR A 5 -15.592 8.290 -5.098 1.00 0.70 O ATOM 51 CG2 THR A 5 -16.479 6.528 -6.491 1.00 0.66 C ATOM 0 H THR A 5 -13.452 8.002 -4.469 1.00 0.48 H new ATOM 0 HA THR A 5 -14.844 5.669 -4.529 1.00 0.48 H new ATOM 0 HB THR A 5 -14.692 7.630 -6.851 1.00 0.58 H new ATOM 0 HG1 THR A 5 -16.188 8.915 -5.562 1.00 0.70 H new ATOM 0 HG21 THR A 5 -17.119 7.249 -6.999 1.00 0.66 H new ATOM 0 HG22 THR A 5 -16.201 5.737 -7.187 1.00 0.66 H new ATOM 0 HG23 THR A 5 -17.017 6.096 -5.647 1.00 0.66 H new ATOM 59 N LEU A 6 -12.497 5.552 -6.745 1.00 0.30 N ATOM 60 CA LEU A 6 -11.760 4.651 -7.609 1.00 0.23 C ATOM 61 C LEU A 6 -11.574 3.293 -6.940 1.00 0.22 C ATOM 62 O LEU A 6 -12.188 2.301 -7.335 1.00 0.31 O ATOM 63 CB LEU A 6 -10.398 5.273 -7.913 1.00 0.21 C ATOM 64 CG LEU A 6 -9.348 4.349 -8.536 1.00 0.23 C ATOM 65 CD1 LEU A 6 -9.787 3.883 -9.915 1.00 0.29 C ATOM 66 CD2 LEU A 6 -8.009 5.065 -8.609 1.00 0.29 C ATOM 0 H LEU A 6 -12.009 6.424 -6.542 1.00 0.30 H new ATOM 0 HA LEU A 6 -12.318 4.498 -8.533 1.00 0.23 H new ATOM 0 HB2 LEU A 6 -10.551 6.117 -8.585 1.00 0.21 H new ATOM 0 HB3 LEU A 6 -9.991 5.674 -6.985 1.00 0.21 H new ATOM 0 HG LEU A 6 -9.240 3.466 -7.906 1.00 0.23 H new ATOM 0 HD11 LEU A 6 -9.025 3.228 -10.337 1.00 0.29 H new ATOM 0 HD12 LEU A 6 -10.728 3.339 -9.833 1.00 0.29 H new ATOM 0 HD13 LEU A 6 -9.923 4.747 -10.565 1.00 0.29 H new ATOM 0 HD21 LEU A 6 -7.266 4.403 -9.053 1.00 0.29 H new ATOM 0 HD22 LEU A 6 -8.109 5.961 -9.221 1.00 0.29 H new ATOM 0 HD23 LEU A 6 -7.691 5.345 -7.605 1.00 0.29 H new ATOM 78 N LEU A 7 -10.732 3.259 -5.918 1.00 0.16 N ATOM 79 CA LEU A 7 -10.437 2.019 -5.227 1.00 0.15 C ATOM 80 C LEU A 7 -11.574 1.616 -4.311 1.00 0.20 C ATOM 81 O LEU A 7 -11.844 0.442 -4.139 1.00 0.22 O ATOM 82 CB LEU A 7 -9.150 2.148 -4.425 1.00 0.14 C ATOM 83 CG LEU A 7 -8.119 1.060 -4.704 1.00 0.15 C ATOM 84 CD1 LEU A 7 -8.633 -0.266 -4.176 1.00 0.17 C ATOM 85 CD2 LEU A 7 -7.835 0.967 -6.194 1.00 0.19 C ATOM 0 H LEU A 7 -10.243 4.076 -5.552 1.00 0.16 H new ATOM 0 HA LEU A 7 -10.312 1.243 -5.982 1.00 0.15 H new ATOM 0 HB2 LEU A 7 -8.701 3.119 -4.636 1.00 0.14 H new ATOM 0 HB3 LEU A 7 -9.396 2.134 -3.363 1.00 0.14 H new ATOM 0 HG LEU A 7 -7.186 1.310 -4.198 1.00 0.15 H new ATOM 0 HD11 LEU A 7 -7.898 -1.046 -4.374 1.00 0.17 H new ATOM 0 HD12 LEU A 7 -8.800 -0.190 -3.102 1.00 0.17 H new ATOM 0 HD13 LEU A 7 -9.571 -0.517 -4.672 1.00 0.17 H new ATOM 0 HD21 LEU A 7 -7.097 0.186 -6.376 1.00 0.19 H new ATOM 0 HD22 LEU A 7 -8.756 0.727 -6.726 1.00 0.19 H new ATOM 0 HD23 LEU A 7 -7.448 1.921 -6.551 1.00 0.19 H new ATOM 97 N THR A 8 -12.244 2.593 -3.746 1.00 0.24 N ATOM 98 CA THR A 8 -13.344 2.347 -2.820 1.00 0.31 C ATOM 99 C THR A 8 -14.420 1.458 -3.457 1.00 0.35 C ATOM 100 O THR A 8 -14.994 0.588 -2.798 1.00 0.38 O ATOM 101 CB THR A 8 -13.950 3.682 -2.369 1.00 0.36 C ATOM 102 OG1 THR A 8 -13.000 4.389 -1.563 1.00 0.38 O ATOM 103 CG2 THR A 8 -15.243 3.491 -1.591 1.00 0.45 C ATOM 0 H THR A 8 -12.049 3.581 -3.909 1.00 0.24 H new ATOM 0 HA THR A 8 -12.951 1.819 -1.951 1.00 0.31 H new ATOM 0 HB THR A 8 -14.189 4.258 -3.263 1.00 0.36 H new ATOM 0 HG1 THR A 8 -12.293 4.754 -2.135 1.00 0.38 H new ATOM 0 HG21 THR A 8 -15.635 4.463 -1.293 1.00 0.45 H new ATOM 0 HG22 THR A 8 -15.974 2.982 -2.219 1.00 0.45 H new ATOM 0 HG23 THR A 8 -15.048 2.890 -0.703 1.00 0.45 H new ATOM 111 N SER A 9 -14.643 1.649 -4.751 1.00 0.36 N ATOM 112 CA SER A 9 -15.593 0.837 -5.496 1.00 0.42 C ATOM 113 C SER A 9 -15.094 -0.609 -5.627 1.00 0.39 C ATOM 114 O SER A 9 -15.873 -1.523 -5.903 1.00 0.43 O ATOM 115 CB SER A 9 -15.837 1.468 -6.868 1.00 0.49 C ATOM 116 OG SER A 9 -16.718 2.573 -6.767 1.00 1.16 O ATOM 0 H SER A 9 -14.175 2.364 -5.308 1.00 0.36 H new ATOM 0 HA SER A 9 -16.538 0.804 -4.953 1.00 0.42 H new ATOM 0 HB2 SER A 9 -14.889 1.792 -7.298 1.00 0.49 H new ATOM 0 HB3 SER A 9 -16.256 0.724 -7.545 1.00 0.49 H new ATOM 0 HG SER A 9 -16.198 3.399 -6.680 1.00 1.16 H new ATOM 122 N LYS A 10 -13.794 -0.802 -5.418 1.00 0.33 N ATOM 123 CA LYS A 10 -13.197 -2.129 -5.376 1.00 0.31 C ATOM 124 C LYS A 10 -13.548 -2.819 -4.077 1.00 0.28 C ATOM 125 O LYS A 10 -14.147 -3.892 -4.074 1.00 0.29 O ATOM 126 CB LYS A 10 -11.671 -2.036 -5.468 1.00 0.27 C ATOM 127 CG LYS A 10 -10.966 -3.371 -5.637 1.00 0.34 C ATOM 128 CD LYS A 10 -11.074 -3.901 -7.057 1.00 0.75 C ATOM 129 CE LYS A 10 -12.416 -4.564 -7.333 1.00 0.63 C ATOM 130 NZ LYS A 10 -12.347 -5.476 -8.503 1.00 0.77 N ATOM 0 H LYS A 10 -13.128 -0.043 -5.274 1.00 0.33 H new ATOM 0 HA LYS A 10 -13.586 -2.696 -6.222 1.00 0.31 H new ATOM 0 HB2 LYS A 10 -11.409 -1.393 -6.308 1.00 0.27 H new ATOM 0 HB3 LYS A 10 -11.294 -1.552 -4.567 1.00 0.27 H new ATOM 0 HG2 LYS A 10 -9.915 -3.261 -5.371 1.00 0.34 H new ATOM 0 HG3 LYS A 10 -11.395 -4.097 -4.946 1.00 0.34 H new ATOM 0 HD2 LYS A 10 -10.927 -3.081 -7.759 1.00 0.75 H new ATOM 0 HD3 LYS A 10 -10.274 -4.620 -7.235 1.00 0.75 H new ATOM 0 HE2 LYS A 10 -12.733 -5.124 -6.453 1.00 0.63 H new ATOM 0 HE3 LYS A 10 -13.170 -3.798 -7.512 1.00 0.63 H new ATOM 0 HZ1 LYS A 10 -13.279 -5.909 -8.661 1.00 0.77 H new ATOM 0 HZ2 LYS A 10 -12.068 -4.937 -9.348 1.00 0.77 H new ATOM 0 HZ3 LYS A 10 -11.645 -6.221 -8.321 1.00 0.77 H new ATOM 144 N LEU A 11 -13.173 -2.181 -2.973 1.00 0.24 N ATOM 145 CA LEU A 11 -13.336 -2.766 -1.645 1.00 0.23 C ATOM 146 C LEU A 11 -14.792 -3.076 -1.367 1.00 0.27 C ATOM 147 O LEU A 11 -15.105 -3.966 -0.583 1.00 0.28 O ATOM 148 CB LEU A 11 -12.789 -1.844 -0.549 1.00 0.21 C ATOM 149 CG LEU A 11 -11.307 -1.483 -0.660 1.00 0.17 C ATOM 150 CD1 LEU A 11 -10.532 -2.634 -1.270 1.00 0.16 C ATOM 151 CD2 LEU A 11 -11.118 -0.222 -1.478 1.00 0.19 C ATOM 0 H LEU A 11 -12.751 -1.252 -2.972 1.00 0.24 H new ATOM 0 HA LEU A 11 -12.763 -3.693 -1.632 1.00 0.23 H new ATOM 0 HB2 LEU A 11 -13.369 -0.921 -0.554 1.00 0.21 H new ATOM 0 HB3 LEU A 11 -12.956 -2.321 0.417 1.00 0.21 H new ATOM 0 HG LEU A 11 -10.923 -1.295 0.343 1.00 0.17 H new ATOM 0 HD11 LEU A 11 -9.478 -2.365 -1.344 1.00 0.16 H new ATOM 0 HD12 LEU A 11 -10.637 -3.518 -0.641 1.00 0.16 H new ATOM 0 HD13 LEU A 11 -10.922 -2.849 -2.265 1.00 0.16 H new ATOM 0 HD21 LEU A 11 -10.056 0.014 -1.543 1.00 0.19 H new ATOM 0 HD22 LEU A 11 -11.517 -0.375 -2.481 1.00 0.19 H new ATOM 0 HD23 LEU A 11 -11.645 0.604 -1.000 1.00 0.19 H new ATOM 163 N ALA A 12 -15.671 -2.342 -2.024 1.00 0.30 N ATOM 164 CA ALA A 12 -17.103 -2.583 -1.935 1.00 0.35 C ATOM 165 C ALA A 12 -17.441 -4.024 -2.313 1.00 0.36 C ATOM 166 O ALA A 12 -18.388 -4.613 -1.789 1.00 0.40 O ATOM 167 CB ALA A 12 -17.831 -1.619 -2.854 1.00 0.38 C ATOM 0 H ALA A 12 -15.416 -1.564 -2.633 1.00 0.30 H new ATOM 0 HA ALA A 12 -17.422 -2.422 -0.905 1.00 0.35 H new ATOM 0 HB1 ALA A 12 -18.905 -1.796 -2.790 1.00 0.38 H new ATOM 0 HB2 ALA A 12 -17.614 -0.594 -2.552 1.00 0.38 H new ATOM 0 HB3 ALA A 12 -17.498 -1.773 -3.880 1.00 0.38 H new ATOM 173 N GLY A 13 -16.656 -4.581 -3.224 1.00 0.35 N ATOM 174 CA GLY A 13 -16.872 -5.939 -3.675 1.00 0.37 C ATOM 175 C GLY A 13 -16.164 -6.967 -2.809 1.00 0.34 C ATOM 176 O GLY A 13 -16.454 -8.162 -2.892 1.00 0.38 O ATOM 0 H GLY A 13 -15.865 -4.110 -3.663 1.00 0.35 H new ATOM 0 HA2 GLY A 13 -17.941 -6.150 -3.680 1.00 0.37 H new ATOM 0 HA3 GLY A 13 -16.524 -6.035 -4.703 1.00 0.37 H new ATOM 180 N LEU A 14 -15.240 -6.509 -1.972 1.00 0.29 N ATOM 181 CA LEU A 14 -14.464 -7.401 -1.138 1.00 0.26 C ATOM 182 C LEU A 14 -14.976 -7.432 0.277 1.00 0.26 C ATOM 183 O LEU A 14 -15.883 -6.697 0.667 1.00 0.29 O ATOM 184 CB LEU A 14 -13.004 -6.976 -1.063 1.00 0.23 C ATOM 185 CG LEU A 14 -12.161 -7.167 -2.310 1.00 0.24 C ATOM 186 CD1 LEU A 14 -12.717 -8.280 -3.177 1.00 0.28 C ATOM 187 CD2 LEU A 14 -12.041 -5.861 -3.052 1.00 0.24 C ATOM 0 H LEU A 14 -15.014 -5.521 -1.857 1.00 0.29 H new ATOM 0 HA LEU A 14 -14.557 -8.383 -1.602 1.00 0.26 H new ATOM 0 HB2 LEU A 14 -12.973 -5.920 -0.793 1.00 0.23 H new ATOM 0 HB3 LEU A 14 -12.533 -7.527 -0.249 1.00 0.23 H new ATOM 0 HG LEU A 14 -11.156 -7.475 -2.021 1.00 0.24 H new ATOM 0 HD11 LEU A 14 -12.094 -8.396 -4.064 1.00 0.28 H new ATOM 0 HD12 LEU A 14 -12.722 -9.213 -2.613 1.00 0.28 H new ATOM 0 HD13 LEU A 14 -13.735 -8.033 -3.478 1.00 0.28 H new ATOM 0 HD21 LEU A 14 -11.435 -6.005 -3.946 1.00 0.24 H new ATOM 0 HD22 LEU A 14 -13.033 -5.513 -3.339 1.00 0.24 H new ATOM 0 HD23 LEU A 14 -11.568 -5.119 -2.409 1.00 0.24 H new ATOM 199 N THR A 15 -14.366 -8.316 1.020 1.00 0.25 N ATOM 200 CA THR A 15 -14.478 -8.347 2.452 1.00 0.26 C ATOM 201 C THR A 15 -13.202 -7.751 3.003 1.00 0.24 C ATOM 202 O THR A 15 -12.243 -7.634 2.247 1.00 0.21 O ATOM 203 CB THR A 15 -14.631 -9.797 2.935 1.00 0.28 C ATOM 204 OG1 THR A 15 -13.414 -10.518 2.686 1.00 0.27 O ATOM 205 CG2 THR A 15 -15.769 -10.474 2.190 1.00 0.31 C ATOM 0 H THR A 15 -13.766 -9.048 0.639 1.00 0.25 H new ATOM 0 HA THR A 15 -15.350 -7.787 2.789 1.00 0.26 H new ATOM 0 HB THR A 15 -14.847 -9.793 4.003 1.00 0.28 H new ATOM 0 HG1 THR A 15 -13.512 -11.442 2.996 1.00 0.27 H new ATOM 0 HG21 THR A 15 -15.871 -11.502 2.538 1.00 0.31 H new ATOM 0 HG22 THR A 15 -16.697 -9.934 2.376 1.00 0.31 H new ATOM 0 HG23 THR A 15 -15.556 -10.472 1.121 1.00 0.31 H new ATOM 213 N ALA A 16 -13.159 -7.385 4.273 1.00 0.26 N ATOM 214 CA ALA A 16 -11.962 -6.756 4.839 1.00 0.26 C ATOM 215 C ALA A 16 -10.699 -7.545 4.486 1.00 0.23 C ATOM 216 O ALA A 16 -9.634 -6.971 4.254 1.00 0.23 O ATOM 217 CB ALA A 16 -12.105 -6.622 6.347 1.00 0.31 C ATOM 0 H ALA A 16 -13.928 -7.508 4.932 1.00 0.26 H new ATOM 0 HA ALA A 16 -11.863 -5.762 4.404 1.00 0.26 H new ATOM 0 HB1 ALA A 16 -11.210 -6.154 6.757 1.00 0.31 H new ATOM 0 HB2 ALA A 16 -12.975 -6.006 6.577 1.00 0.31 H new ATOM 0 HB3 ALA A 16 -12.233 -7.610 6.790 1.00 0.31 H new ATOM 223 N THR A 17 -10.839 -8.859 4.391 1.00 0.24 N ATOM 224 CA THR A 17 -9.725 -9.722 4.074 1.00 0.24 C ATOM 225 C THR A 17 -9.359 -9.672 2.588 1.00 0.22 C ATOM 226 O THR A 17 -8.186 -9.744 2.231 1.00 0.28 O ATOM 227 CB THR A 17 -10.027 -11.170 4.490 1.00 0.27 C ATOM 228 OG1 THR A 17 -10.253 -11.235 5.904 1.00 0.34 O ATOM 229 CG2 THR A 17 -8.882 -12.084 4.108 1.00 0.30 C ATOM 0 H THR A 17 -11.723 -9.348 4.531 1.00 0.24 H new ATOM 0 HA THR A 17 -8.868 -9.355 4.639 1.00 0.24 H new ATOM 0 HB THR A 17 -10.924 -11.501 3.967 1.00 0.27 H new ATOM 0 HG1 THR A 17 -10.447 -12.160 6.162 1.00 0.34 H new ATOM 0 HG21 THR A 17 -9.115 -13.105 4.411 1.00 0.30 H new ATOM 0 HG22 THR A 17 -8.734 -12.050 3.029 1.00 0.30 H new ATOM 0 HG23 THR A 17 -7.971 -11.756 4.609 1.00 0.30 H new ATOM 237 N GLU A 18 -10.331 -9.570 1.705 1.00 0.20 N ATOM 238 CA GLU A 18 -10.023 -9.425 0.309 1.00 0.19 C ATOM 239 C GLU A 18 -9.595 -7.999 -0.002 1.00 0.17 C ATOM 240 O GLU A 18 -8.795 -7.763 -0.900 1.00 0.16 O ATOM 241 CB GLU A 18 -11.217 -9.821 -0.524 1.00 0.23 C ATOM 242 CG GLU A 18 -11.575 -11.286 -0.419 1.00 0.27 C ATOM 243 CD GLU A 18 -12.650 -11.687 -1.405 1.00 0.33 C ATOM 244 OE1 GLU A 18 -12.316 -11.935 -2.581 1.00 0.47 O ATOM 245 OE2 GLU A 18 -13.831 -11.763 -1.010 1.00 0.43 O ATOM 0 H GLU A 18 -11.326 -9.585 1.930 1.00 0.20 H new ATOM 0 HA GLU A 18 -9.191 -10.085 0.062 1.00 0.19 H new ATOM 0 HB2 GLU A 18 -12.076 -9.224 -0.218 1.00 0.23 H new ATOM 0 HB3 GLU A 18 -11.016 -9.579 -1.568 1.00 0.23 H new ATOM 0 HG2 GLU A 18 -10.683 -11.889 -0.592 1.00 0.27 H new ATOM 0 HG3 GLU A 18 -11.915 -11.503 0.594 1.00 0.27 H new ATOM 252 N GLN A 19 -10.127 -7.056 0.757 1.00 0.16 N ATOM 253 CA GLN A 19 -9.758 -5.657 0.627 1.00 0.16 C ATOM 254 C GLN A 19 -8.300 -5.471 0.978 1.00 0.15 C ATOM 255 O GLN A 19 -7.550 -4.789 0.281 1.00 0.17 O ATOM 256 CB GLN A 19 -10.606 -4.817 1.563 1.00 0.18 C ATOM 257 CG GLN A 19 -12.078 -4.905 1.264 1.00 0.20 C ATOM 258 CD GLN A 19 -12.935 -4.221 2.297 1.00 0.23 C ATOM 259 OE1 GLN A 19 -12.555 -4.093 3.456 1.00 0.25 O ATOM 260 NE2 GLN A 19 -14.113 -3.812 1.883 1.00 0.24 N ATOM 0 H GLN A 19 -10.825 -7.238 1.478 1.00 0.16 H new ATOM 0 HA GLN A 19 -9.925 -5.343 -0.403 1.00 0.16 H new ATOM 0 HB2 GLN A 19 -10.430 -5.138 2.590 1.00 0.18 H new ATOM 0 HB3 GLN A 19 -10.289 -3.776 1.495 1.00 0.18 H new ATOM 0 HG2 GLN A 19 -12.271 -4.460 0.288 1.00 0.20 H new ATOM 0 HG3 GLN A 19 -12.367 -5.954 1.198 1.00 0.20 H new ATOM 0 HE21 GLN A 19 -14.384 -3.941 0.908 1.00 0.24 H new ATOM 0 HE22 GLN A 19 -14.756 -3.366 2.536 1.00 0.24 H new ATOM 269 N ARG A 20 -7.906 -6.089 2.073 1.00 0.18 N ATOM 270 CA ARG A 20 -6.525 -6.059 2.491 1.00 0.22 C ATOM 271 C ARG A 20 -5.664 -6.789 1.478 1.00 0.18 C ATOM 272 O ARG A 20 -4.512 -6.439 1.259 1.00 0.24 O ATOM 273 CB ARG A 20 -6.395 -6.674 3.865 1.00 0.38 C ATOM 274 CG ARG A 20 -6.550 -8.149 3.846 1.00 0.64 C ATOM 275 CD ARG A 20 -6.595 -8.743 5.246 1.00 0.46 C ATOM 276 NE ARG A 20 -5.500 -8.278 6.101 1.00 0.96 N ATOM 277 CZ ARG A 20 -5.363 -8.635 7.380 1.00 1.11 C ATOM 278 NH1 ARG A 20 -6.182 -9.533 7.908 1.00 0.94 N ATOM 279 NH2 ARG A 20 -4.405 -8.109 8.129 1.00 1.77 N ATOM 0 H ARG A 20 -8.525 -6.617 2.688 1.00 0.18 H new ATOM 0 HA ARG A 20 -6.181 -5.026 2.546 1.00 0.22 H new ATOM 0 HB2 ARG A 20 -5.421 -6.420 4.282 1.00 0.38 H new ATOM 0 HB3 ARG A 20 -7.147 -6.242 4.525 1.00 0.38 H new ATOM 0 HG2 ARG A 20 -7.465 -8.409 3.314 1.00 0.64 H new ATOM 0 HG3 ARG A 20 -5.722 -8.592 3.292 1.00 0.64 H new ATOM 0 HD2 ARG A 20 -7.546 -8.488 5.713 1.00 0.46 H new ATOM 0 HD3 ARG A 20 -6.557 -9.830 5.175 1.00 0.46 H new ATOM 0 HE ARG A 20 -4.806 -7.649 5.698 1.00 0.96 H new ATOM 0 HH11 ARG A 20 -6.917 -9.951 7.337 1.00 0.94 H new ATOM 0 HH12 ARG A 20 -6.078 -9.806 8.885 1.00 0.94 H new ATOM 0 HH21 ARG A 20 -3.763 -7.424 7.729 1.00 1.77 H new ATOM 0 HH22 ARG A 20 -4.309 -8.389 9.105 1.00 1.77 H new ATOM 293 N ALA A 21 -6.255 -7.792 0.852 1.00 0.19 N ATOM 294 CA ALA A 21 -5.566 -8.599 -0.153 1.00 0.19 C ATOM 295 C ALA A 21 -5.333 -7.840 -1.457 1.00 0.16 C ATOM 296 O ALA A 21 -4.257 -7.933 -2.049 1.00 0.19 O ATOM 297 CB ALA A 21 -6.344 -9.877 -0.430 1.00 0.21 C ATOM 0 H ALA A 21 -7.221 -8.073 1.021 1.00 0.19 H new ATOM 0 HA ALA A 21 -4.587 -8.846 0.258 1.00 0.19 H new ATOM 0 HB1 ALA A 21 -5.818 -10.467 -1.180 1.00 0.21 H new ATOM 0 HB2 ALA A 21 -6.433 -10.455 0.490 1.00 0.21 H new ATOM 0 HB3 ALA A 21 -7.339 -9.625 -0.798 1.00 0.21 H new ATOM 303 N VAL A 22 -6.331 -7.088 -1.899 1.00 0.12 N ATOM 304 CA VAL A 22 -6.258 -6.429 -3.199 1.00 0.12 C ATOM 305 C VAL A 22 -5.198 -5.336 -3.226 1.00 0.08 C ATOM 306 O VAL A 22 -4.491 -5.190 -4.222 1.00 0.10 O ATOM 307 CB VAL A 22 -7.621 -5.858 -3.661 1.00 0.15 C ATOM 308 CG1 VAL A 22 -8.580 -6.982 -4.018 1.00 0.19 C ATOM 309 CG2 VAL A 22 -8.237 -4.957 -2.599 1.00 0.16 C ATOM 0 H VAL A 22 -7.195 -6.919 -1.383 1.00 0.12 H new ATOM 0 HA VAL A 22 -5.970 -7.208 -3.905 1.00 0.12 H new ATOM 0 HB VAL A 22 -7.440 -5.254 -4.550 1.00 0.15 H new ATOM 0 HG11 VAL A 22 -9.532 -6.560 -4.340 1.00 0.19 H new ATOM 0 HG12 VAL A 22 -8.156 -7.579 -4.825 1.00 0.19 H new ATOM 0 HG13 VAL A 22 -8.741 -7.614 -3.145 1.00 0.19 H new ATOM 0 HG21 VAL A 22 -9.193 -4.574 -2.957 1.00 0.16 H new ATOM 0 HG22 VAL A 22 -8.395 -5.528 -1.684 1.00 0.16 H new ATOM 0 HG23 VAL A 22 -7.565 -4.123 -2.395 1.00 0.16 H new ATOM 319 N THR A 23 -5.064 -4.566 -2.159 1.00 0.06 N ATOM 320 CA THR A 23 -3.997 -3.588 -2.129 1.00 0.04 C ATOM 321 C THR A 23 -2.758 -4.111 -1.439 1.00 0.05 C ATOM 322 O THR A 23 -1.725 -3.490 -1.514 1.00 0.11 O ATOM 323 CB THR A 23 -4.407 -2.232 -1.560 1.00 0.06 C ATOM 324 OG1 THR A 23 -3.271 -1.373 -1.439 1.00 0.09 O ATOM 325 CG2 THR A 23 -5.105 -2.354 -0.226 1.00 0.05 C ATOM 0 H THR A 23 -5.659 -4.597 -1.331 1.00 0.06 H new ATOM 0 HA THR A 23 -3.756 -3.415 -3.178 1.00 0.04 H new ATOM 0 HB THR A 23 -5.117 -1.797 -2.263 1.00 0.06 H new ATOM 0 HG1 THR A 23 -2.478 -1.908 -1.227 1.00 0.09 H new ATOM 0 HG21 THR A 23 -5.376 -1.362 0.135 1.00 0.05 H new ATOM 0 HG22 THR A 23 -6.006 -2.957 -0.341 1.00 0.05 H new ATOM 0 HG23 THR A 23 -4.438 -2.832 0.491 1.00 0.05 H new ATOM 333 N ARG A 24 -2.828 -5.280 -0.815 1.00 0.04 N ATOM 334 CA ARG A 24 -1.596 -5.974 -0.435 1.00 0.05 C ATOM 335 C ARG A 24 -0.854 -6.297 -1.713 1.00 0.08 C ATOM 336 O ARG A 24 0.345 -6.554 -1.726 1.00 0.17 O ATOM 337 CB ARG A 24 -1.892 -7.258 0.339 1.00 0.06 C ATOM 338 CG ARG A 24 -0.654 -8.081 0.644 1.00 0.17 C ATOM 339 CD ARG A 24 -0.975 -9.560 0.733 1.00 0.27 C ATOM 340 NE ARG A 24 0.218 -10.362 0.991 1.00 1.17 N ATOM 341 CZ ARG A 24 0.197 -11.656 1.302 1.00 1.52 C ATOM 342 NH1 ARG A 24 -0.954 -12.317 1.356 1.00 1.37 N ATOM 343 NH2 ARG A 24 1.334 -12.293 1.538 1.00 2.38 N ATOM 0 H ARG A 24 -3.694 -5.759 -0.566 1.00 0.04 H new ATOM 0 HA ARG A 24 -0.999 -5.339 0.220 1.00 0.05 H new ATOM 0 HB2 ARG A 24 -2.388 -7.002 1.275 1.00 0.06 H new ATOM 0 HB3 ARG A 24 -2.590 -7.866 -0.236 1.00 0.06 H new ATOM 0 HG2 ARG A 24 0.093 -7.916 -0.132 1.00 0.17 H new ATOM 0 HG3 ARG A 24 -0.216 -7.746 1.584 1.00 0.17 H new ATOM 0 HD2 ARG A 24 -1.703 -9.726 1.527 1.00 0.27 H new ATOM 0 HD3 ARG A 24 -1.438 -9.888 -0.198 1.00 0.27 H new ATOM 0 HE ARG A 24 1.126 -9.901 0.929 1.00 1.17 H new ATOM 0 HH11 ARG A 24 -1.830 -11.833 1.158 1.00 1.37 H new ATOM 0 HH12 ARG A 24 -0.962 -13.309 1.595 1.00 1.37 H new ATOM 0 HH21 ARG A 24 2.221 -11.792 1.481 1.00 2.38 H new ATOM 0 HH22 ARG A 24 1.323 -13.285 1.777 1.00 2.38 H new ATOM 357 N LYS A 25 -1.612 -6.231 -2.787 1.00 0.05 N ATOM 358 CA LYS A 25 -1.134 -6.437 -4.109 1.00 0.08 C ATOM 359 C LYS A 25 -0.870 -5.070 -4.762 1.00 0.07 C ATOM 360 O LYS A 25 0.064 -4.921 -5.547 1.00 0.11 O ATOM 361 CB LYS A 25 -2.204 -7.256 -4.840 1.00 0.12 C ATOM 362 CG LYS A 25 -2.232 -7.104 -6.342 1.00 0.22 C ATOM 363 CD LYS A 25 -0.935 -7.559 -6.993 1.00 0.50 C ATOM 364 CE LYS A 25 -1.027 -7.497 -8.506 1.00 0.68 C ATOM 365 NZ LYS A 25 0.177 -8.070 -9.163 1.00 1.33 N ATOM 0 H LYS A 25 -2.610 -6.024 -2.746 1.00 0.05 H new ATOM 0 HA LYS A 25 -0.191 -6.983 -4.141 1.00 0.08 H new ATOM 0 HB2 LYS A 25 -2.054 -8.309 -4.603 1.00 0.12 H new ATOM 0 HB3 LYS A 25 -3.181 -6.976 -4.447 1.00 0.12 H new ATOM 0 HG2 LYS A 25 -3.062 -7.682 -6.748 1.00 0.22 H new ATOM 0 HG3 LYS A 25 -2.417 -6.060 -6.596 1.00 0.22 H new ATOM 0 HD2 LYS A 25 -0.113 -6.930 -6.650 1.00 0.50 H new ATOM 0 HD3 LYS A 25 -0.707 -8.578 -6.682 1.00 0.50 H new ATOM 0 HE2 LYS A 25 -1.913 -8.039 -8.837 1.00 0.68 H new ATOM 0 HE3 LYS A 25 -1.152 -6.460 -8.819 1.00 0.68 H new ATOM 0 HZ1 LYS A 25 0.072 -8.007 -10.196 1.00 1.33 H new ATOM 0 HZ2 LYS A 25 1.020 -7.537 -8.868 1.00 1.33 H new ATOM 0 HZ3 LYS A 25 0.283 -9.067 -8.886 1.00 1.33 H new ATOM 379 N LEU A 26 -1.685 -4.060 -4.411 1.00 0.04 N ATOM 380 CA LEU A 26 -1.504 -2.706 -4.934 1.00 0.04 C ATOM 381 C LEU A 26 -0.310 -1.994 -4.291 1.00 0.04 C ATOM 382 O LEU A 26 0.566 -1.525 -5.010 1.00 0.04 O ATOM 383 CB LEU A 26 -2.803 -1.903 -4.764 1.00 0.04 C ATOM 384 CG LEU A 26 -2.772 -0.427 -5.167 1.00 0.04 C ATOM 385 CD1 LEU A 26 -2.224 0.401 -4.022 1.00 0.05 C ATOM 386 CD2 LEU A 26 -1.974 -0.219 -6.443 1.00 0.04 C ATOM 0 H LEU A 26 -2.471 -4.161 -3.769 1.00 0.04 H new ATOM 0 HA LEU A 26 -1.277 -2.780 -5.998 1.00 0.04 H new ATOM 0 HB2 LEU A 26 -3.583 -2.395 -5.345 1.00 0.04 H new ATOM 0 HB3 LEU A 26 -3.101 -1.961 -3.717 1.00 0.04 H new ATOM 0 HG LEU A 26 -3.789 -0.097 -5.377 1.00 0.04 H new ATOM 0 HD11 LEU A 26 -2.203 1.452 -4.311 1.00 0.05 H new ATOM 0 HD12 LEU A 26 -2.861 0.278 -3.146 1.00 0.05 H new ATOM 0 HD13 LEU A 26 -1.213 0.069 -3.784 1.00 0.05 H new ATOM 0 HD21 LEU A 26 -1.971 0.840 -6.702 1.00 0.04 H new ATOM 0 HD22 LEU A 26 -0.949 -0.558 -6.291 1.00 0.04 H new ATOM 0 HD23 LEU A 26 -2.428 -0.790 -7.253 1.00 0.04 H new ATOM 398 N VAL A 27 -0.264 -1.901 -2.956 1.00 0.04 N ATOM 399 CA VAL A 27 0.858 -1.230 -2.287 1.00 0.04 C ATOM 400 C VAL A 27 2.159 -1.877 -2.731 1.00 0.05 C ATOM 401 O VAL A 27 3.178 -1.219 -2.935 1.00 0.05 O ATOM 402 CB VAL A 27 0.766 -1.266 -0.735 1.00 0.05 C ATOM 403 CG1 VAL A 27 0.569 -2.675 -0.223 1.00 0.07 C ATOM 404 CG2 VAL A 27 2.018 -0.673 -0.105 1.00 0.05 C ATOM 0 H VAL A 27 -0.976 -2.274 -2.328 1.00 0.04 H new ATOM 0 HA VAL A 27 0.820 -0.180 -2.577 1.00 0.04 H new ATOM 0 HB VAL A 27 -0.100 -0.668 -0.452 1.00 0.05 H new ATOM 0 HG11 VAL A 27 0.509 -2.662 0.865 1.00 0.07 H new ATOM 0 HG12 VAL A 27 -0.354 -3.085 -0.632 1.00 0.07 H new ATOM 0 HG13 VAL A 27 1.410 -3.295 -0.532 1.00 0.07 H new ATOM 0 HG21 VAL A 27 1.931 -0.709 0.981 1.00 0.05 H new ATOM 0 HG22 VAL A 27 2.890 -1.247 -0.418 1.00 0.05 H new ATOM 0 HG23 VAL A 27 2.131 0.363 -0.426 1.00 0.05 H new ATOM 414 N LEU A 28 2.068 -3.180 -2.909 1.00 0.05 N ATOM 415 CA LEU A 28 3.144 -3.990 -3.411 1.00 0.05 C ATOM 416 C LEU A 28 3.549 -3.517 -4.797 1.00 0.05 C ATOM 417 O LEU A 28 4.713 -3.245 -5.064 1.00 0.06 O ATOM 418 CB LEU A 28 2.649 -5.428 -3.464 1.00 0.06 C ATOM 419 CG LEU A 28 3.681 -6.510 -3.211 1.00 0.06 C ATOM 420 CD1 LEU A 28 4.478 -6.182 -1.973 1.00 0.07 C ATOM 421 CD2 LEU A 28 2.977 -7.844 -3.053 1.00 0.06 C ATOM 0 H LEU A 28 1.222 -3.711 -2.702 1.00 0.05 H new ATOM 0 HA LEU A 28 4.018 -3.914 -2.764 1.00 0.05 H new ATOM 0 HB2 LEU A 28 1.850 -5.541 -2.731 1.00 0.06 H new ATOM 0 HB3 LEU A 28 2.208 -5.601 -4.446 1.00 0.06 H new ATOM 0 HG LEU A 28 4.368 -6.567 -4.056 1.00 0.06 H new ATOM 0 HD11 LEU A 28 5.217 -6.964 -1.798 1.00 0.07 H new ATOM 0 HD12 LEU A 28 4.986 -5.227 -2.109 1.00 0.07 H new ATOM 0 HD13 LEU A 28 3.808 -6.118 -1.116 1.00 0.07 H new ATOM 0 HD21 LEU A 28 3.715 -8.625 -2.871 1.00 0.06 H new ATOM 0 HD22 LEU A 28 2.287 -7.794 -2.211 1.00 0.06 H new ATOM 0 HD23 LEU A 28 2.423 -8.073 -3.963 1.00 0.06 H new ATOM 433 N ASP A 29 2.555 -3.372 -5.650 1.00 0.04 N ATOM 434 CA ASP A 29 2.761 -2.990 -7.042 1.00 0.05 C ATOM 435 C ASP A 29 3.358 -1.599 -7.117 1.00 0.03 C ATOM 436 O ASP A 29 4.247 -1.318 -7.922 1.00 0.04 O ATOM 437 CB ASP A 29 1.428 -2.995 -7.778 1.00 0.07 C ATOM 438 CG ASP A 29 1.585 -2.828 -9.274 1.00 0.16 C ATOM 439 OD1 ASP A 29 1.891 -3.827 -9.954 1.00 0.31 O ATOM 440 OD2 ASP A 29 1.406 -1.698 -9.774 1.00 0.29 O ATOM 0 H ASP A 29 1.576 -3.515 -5.401 1.00 0.04 H new ATOM 0 HA ASP A 29 3.443 -3.704 -7.504 1.00 0.05 H new ATOM 0 HB2 ASP A 29 0.909 -3.931 -7.574 1.00 0.07 H new ATOM 0 HB3 ASP A 29 0.801 -2.192 -7.391 1.00 0.07 H new ATOM 445 N GLN A 30 2.840 -0.724 -6.275 1.00 0.03 N ATOM 446 CA GLN A 30 3.330 0.629 -6.172 1.00 0.03 C ATOM 447 C GLN A 30 4.763 0.650 -5.712 1.00 0.03 C ATOM 448 O GLN A 30 5.604 1.307 -6.314 1.00 0.04 O ATOM 449 CB GLN A 30 2.479 1.390 -5.187 1.00 0.03 C ATOM 450 CG GLN A 30 1.007 1.385 -5.537 1.00 0.04 C ATOM 451 CD GLN A 30 0.740 1.879 -6.947 1.00 0.05 C ATOM 452 OE1 GLN A 30 0.555 3.072 -7.181 1.00 0.07 O ATOM 453 NE2 GLN A 30 0.721 0.958 -7.898 1.00 0.06 N ATOM 0 H GLN A 30 2.067 -0.936 -5.644 1.00 0.03 H new ATOM 0 HA GLN A 30 3.277 1.094 -7.156 1.00 0.03 H new ATOM 0 HB2 GLN A 30 2.611 0.959 -4.195 1.00 0.03 H new ATOM 0 HB3 GLN A 30 2.829 2.421 -5.135 1.00 0.03 H new ATOM 0 HG2 GLN A 30 0.616 0.373 -5.430 1.00 0.04 H new ATOM 0 HG3 GLN A 30 0.467 2.012 -4.828 1.00 0.04 H new ATOM 0 HE21 GLN A 30 0.879 -0.022 -7.662 1.00 0.06 H new ATOM 0 HE22 GLN A 30 0.548 1.228 -8.866 1.00 0.06 H new ATOM 462 N ALA A 31 5.027 -0.093 -4.652 1.00 0.02 N ATOM 463 CA ALA A 31 6.362 -0.194 -4.076 1.00 0.03 C ATOM 464 C ALA A 31 7.315 -0.750 -5.102 1.00 0.03 C ATOM 465 O ALA A 31 8.500 -0.423 -5.133 1.00 0.04 O ATOM 466 CB ALA A 31 6.322 -1.094 -2.856 1.00 0.03 C ATOM 0 H ALA A 31 4.322 -0.645 -4.163 1.00 0.02 H new ATOM 0 HA ALA A 31 6.705 0.796 -3.775 1.00 0.03 H new ATOM 0 HB1 ALA A 31 7.321 -1.169 -2.426 1.00 0.03 H new ATOM 0 HB2 ALA A 31 5.639 -0.675 -2.117 1.00 0.03 H new ATOM 0 HB3 ALA A 31 5.977 -2.086 -3.147 1.00 0.03 H new ATOM 472 N ALA A 32 6.758 -1.572 -5.959 1.00 0.03 N ATOM 473 CA ALA A 32 7.487 -2.183 -7.029 1.00 0.04 C ATOM 474 C ALA A 32 7.852 -1.130 -8.047 1.00 0.05 C ATOM 475 O ALA A 32 8.992 -1.047 -8.490 1.00 0.07 O ATOM 476 CB ALA A 32 6.617 -3.269 -7.641 1.00 0.05 C ATOM 0 H ALA A 32 5.773 -1.834 -5.927 1.00 0.03 H new ATOM 0 HA ALA A 32 8.411 -2.634 -6.666 1.00 0.04 H new ATOM 0 HB1 ALA A 32 7.155 -3.748 -8.459 1.00 0.05 H new ATOM 0 HB2 ALA A 32 6.375 -4.013 -6.882 1.00 0.05 H new ATOM 0 HB3 ALA A 32 5.696 -2.826 -8.021 1.00 0.05 H new ATOM 482 N SER A 33 6.887 -0.290 -8.363 1.00 0.05 N ATOM 483 CA SER A 33 7.090 0.787 -9.308 1.00 0.07 C ATOM 484 C SER A 33 8.169 1.737 -8.794 1.00 0.06 C ATOM 485 O SER A 33 8.971 2.264 -9.563 1.00 0.08 O ATOM 486 CB SER A 33 5.765 1.523 -9.510 1.00 0.10 C ATOM 487 OG SER A 33 5.913 2.661 -10.346 1.00 0.69 O ATOM 0 H SER A 33 5.945 -0.335 -7.974 1.00 0.05 H new ATOM 0 HA SER A 33 7.425 0.386 -10.265 1.00 0.07 H new ATOM 0 HB2 SER A 33 5.035 0.843 -9.949 1.00 0.10 H new ATOM 0 HB3 SER A 33 5.371 1.832 -8.542 1.00 0.10 H new ATOM 0 HG SER A 33 5.045 3.104 -10.453 1.00 0.69 H new ATOM 493 N VAL A 34 8.178 1.933 -7.483 1.00 0.04 N ATOM 494 CA VAL A 34 9.158 2.781 -6.831 1.00 0.04 C ATOM 495 C VAL A 34 10.530 2.189 -6.970 1.00 0.05 C ATOM 496 O VAL A 34 11.449 2.783 -7.531 1.00 0.07 O ATOM 497 CB VAL A 34 8.890 2.879 -5.329 1.00 0.03 C ATOM 498 CG1 VAL A 34 9.765 3.932 -4.694 1.00 0.04 C ATOM 499 CG2 VAL A 34 7.446 3.155 -5.057 1.00 0.04 C ATOM 0 H VAL A 34 7.506 1.508 -6.845 1.00 0.04 H new ATOM 0 HA VAL A 34 9.090 3.761 -7.303 1.00 0.04 H new ATOM 0 HB VAL A 34 9.138 1.916 -4.882 1.00 0.03 H new ATOM 0 HG11 VAL A 34 9.556 3.983 -3.625 1.00 0.04 H new ATOM 0 HG12 VAL A 34 10.813 3.675 -4.847 1.00 0.04 H new ATOM 0 HG13 VAL A 34 9.559 4.900 -5.151 1.00 0.04 H new ATOM 0 HG21 VAL A 34 7.284 3.220 -3.981 1.00 0.04 H new ATOM 0 HG22 VAL A 34 7.162 4.098 -5.524 1.00 0.04 H new ATOM 0 HG23 VAL A 34 6.838 2.349 -5.468 1.00 0.04 H new ATOM 509 N LEU A 35 10.633 0.995 -6.433 1.00 0.04 N ATOM 510 CA LEU A 35 11.889 0.312 -6.273 1.00 0.06 C ATOM 511 C LEU A 35 12.568 -0.032 -7.595 1.00 0.08 C ATOM 512 O LEU A 35 13.794 -0.120 -7.656 1.00 0.12 O ATOM 513 CB LEU A 35 11.625 -0.939 -5.469 1.00 0.05 C ATOM 514 CG LEU A 35 11.971 -0.882 -3.985 1.00 0.06 C ATOM 515 CD1 LEU A 35 11.953 0.540 -3.436 1.00 0.06 C ATOM 516 CD2 LEU A 35 10.970 -1.729 -3.249 1.00 0.06 C ATOM 0 H LEU A 35 9.831 0.465 -6.091 1.00 0.04 H new ATOM 0 HA LEU A 35 12.583 0.978 -5.760 1.00 0.06 H new ATOM 0 HB2 LEU A 35 10.568 -1.188 -5.563 1.00 0.05 H new ATOM 0 HB3 LEU A 35 12.187 -1.758 -5.919 1.00 0.05 H new ATOM 0 HG LEU A 35 12.986 -1.255 -3.846 1.00 0.06 H new ATOM 0 HD11 LEU A 35 12.206 0.524 -2.376 1.00 0.06 H new ATOM 0 HD12 LEU A 35 12.681 1.147 -3.974 1.00 0.06 H new ATOM 0 HD13 LEU A 35 10.959 0.967 -3.565 1.00 0.06 H new ATOM 0 HD21 LEU A 35 11.191 -1.709 -2.182 1.00 0.06 H new ATOM 0 HD22 LEU A 35 9.967 -1.338 -3.419 1.00 0.06 H new ATOM 0 HD23 LEU A 35 11.025 -2.755 -3.612 1.00 0.06 H new ATOM 528 N GLY A 36 11.787 -0.240 -8.644 1.00 0.08 N ATOM 529 CA GLY A 36 12.380 -0.560 -9.925 1.00 0.11 C ATOM 530 C GLY A 36 11.829 -1.829 -10.520 1.00 0.13 C ATOM 531 O GLY A 36 12.405 -2.402 -11.444 1.00 0.17 O ATOM 0 H GLY A 36 10.768 -0.194 -8.633 1.00 0.08 H new ATOM 0 HA2 GLY A 36 12.208 0.265 -10.616 1.00 0.11 H new ATOM 0 HA3 GLY A 36 13.459 -0.658 -9.807 1.00 0.11 H new ATOM 535 N TYR A 37 10.715 -2.265 -9.986 1.00 0.11 N ATOM 536 CA TYR A 37 10.157 -3.561 -10.317 1.00 0.14 C ATOM 537 C TYR A 37 9.027 -3.429 -11.327 1.00 0.17 C ATOM 538 O TYR A 37 8.650 -2.319 -11.711 1.00 0.24 O ATOM 539 CB TYR A 37 9.642 -4.212 -9.037 1.00 0.11 C ATOM 540 CG TYR A 37 10.635 -4.191 -7.901 1.00 0.10 C ATOM 541 CD1 TYR A 37 10.225 -4.268 -6.576 1.00 0.09 C ATOM 542 CD2 TYR A 37 11.984 -4.097 -8.162 1.00 0.12 C ATOM 543 CE1 TYR A 37 11.135 -4.253 -5.546 1.00 0.10 C ATOM 544 CE2 TYR A 37 12.904 -4.078 -7.143 1.00 0.13 C ATOM 545 CZ TYR A 37 12.439 -4.148 -5.796 1.00 0.12 C ATOM 546 OH TYR A 37 13.400 -4.144 -4.809 1.00 0.15 O ATOM 0 H TYR A 37 10.166 -1.735 -9.309 1.00 0.11 H new ATOM 0 HA TYR A 37 10.933 -4.180 -10.767 1.00 0.14 H new ATOM 0 HB2 TYR A 37 8.732 -3.701 -8.721 1.00 0.11 H new ATOM 0 HB3 TYR A 37 9.370 -5.246 -9.250 1.00 0.11 H new ATOM 0 HD1 TYR A 37 9.171 -4.341 -6.351 1.00 0.09 H new ATOM 0 HD2 TYR A 37 12.324 -4.037 -9.185 1.00 0.12 H new ATOM 0 HE1 TYR A 37 10.790 -4.327 -4.525 1.00 0.10 H new ATOM 0 HE2 TYR A 37 13.960 -4.011 -7.357 1.00 0.13 H new ATOM 0 HH TYR A 37 14.287 -4.059 -5.217 1.00 0.15 H new ATOM 556 N ALA A 38 8.498 -4.565 -11.762 1.00 0.21 N ATOM 557 CA ALA A 38 7.418 -4.582 -12.736 1.00 0.24 C ATOM 558 C ALA A 38 6.401 -5.670 -12.426 1.00 0.23 C ATOM 559 O ALA A 38 5.338 -5.738 -13.051 1.00 0.26 O ATOM 560 CB ALA A 38 7.979 -4.780 -14.134 1.00 0.33 C ATOM 0 H ALA A 38 8.801 -5.489 -11.454 1.00 0.21 H new ATOM 0 HA ALA A 38 6.907 -3.621 -12.682 1.00 0.24 H new ATOM 0 HB1 ALA A 38 7.162 -4.791 -14.856 1.00 0.33 H new ATOM 0 HB2 ALA A 38 8.661 -3.964 -14.371 1.00 0.33 H new ATOM 0 HB3 ALA A 38 8.516 -5.727 -14.180 1.00 0.33 H new ATOM 566 N SER A 39 6.720 -6.515 -11.461 1.00 0.21 N ATOM 567 CA SER A 39 5.849 -7.614 -11.097 1.00 0.23 C ATOM 568 C SER A 39 6.084 -7.985 -9.634 1.00 0.20 C ATOM 569 O SER A 39 5.936 -9.144 -9.235 1.00 0.25 O ATOM 570 CB SER A 39 6.104 -8.807 -12.026 1.00 0.32 C ATOM 571 OG SER A 39 5.163 -9.847 -11.814 1.00 1.15 O ATOM 0 H SER A 39 7.580 -6.459 -10.915 1.00 0.21 H new ATOM 0 HA SER A 39 4.806 -7.317 -11.211 1.00 0.23 H new ATOM 0 HB2 SER A 39 6.054 -8.477 -13.064 1.00 0.32 H new ATOM 0 HB3 SER A 39 7.112 -9.188 -11.860 1.00 0.32 H new ATOM 0 HG SER A 39 5.077 -10.020 -10.853 1.00 1.15 H new ATOM 577 N THR A 40 6.444 -6.970 -8.841 1.00 0.14 N ATOM 578 CA THR A 40 6.757 -7.124 -7.417 1.00 0.13 C ATOM 579 C THR A 40 7.745 -8.266 -7.177 1.00 0.16 C ATOM 580 O THR A 40 7.667 -8.985 -6.180 1.00 0.22 O ATOM 581 CB THR A 40 5.477 -7.320 -6.569 1.00 0.14 C ATOM 582 OG1 THR A 40 4.725 -8.457 -7.017 1.00 0.18 O ATOM 583 CG2 THR A 40 4.606 -6.076 -6.651 1.00 0.11 C ATOM 0 H THR A 40 6.527 -6.009 -9.173 1.00 0.14 H new ATOM 0 HA THR A 40 7.232 -6.197 -7.096 1.00 0.13 H new ATOM 0 HB THR A 40 5.782 -7.492 -5.537 1.00 0.14 H new ATOM 0 HG1 THR A 40 5.291 -9.020 -7.585 1.00 0.18 H new ATOM 0 HG21 THR A 40 3.707 -6.221 -6.052 1.00 0.11 H new ATOM 0 HG22 THR A 40 5.161 -5.218 -6.271 1.00 0.11 H new ATOM 0 HG23 THR A 40 4.325 -5.896 -7.689 1.00 0.11 H new ATOM 591 N GLU A 41 8.695 -8.389 -8.094 1.00 0.21 N ATOM 592 CA GLU A 41 9.641 -9.496 -8.110 1.00 0.26 C ATOM 593 C GLU A 41 10.530 -9.537 -6.865 1.00 0.25 C ATOM 594 O GLU A 41 10.776 -10.606 -6.312 1.00 0.40 O ATOM 595 CB GLU A 41 10.504 -9.437 -9.381 1.00 0.37 C ATOM 596 CG GLU A 41 11.083 -8.063 -9.690 1.00 0.47 C ATOM 597 CD GLU A 41 10.190 -7.249 -10.609 1.00 1.06 C ATOM 598 OE1 GLU A 41 9.091 -6.845 -10.177 1.00 1.37 O ATOM 599 OE2 GLU A 41 10.578 -7.006 -11.764 1.00 1.58 O ATOM 0 H GLU A 41 8.832 -7.720 -8.852 1.00 0.21 H new ATOM 0 HA GLU A 41 9.055 -10.415 -8.107 1.00 0.26 H new ATOM 0 HB2 GLU A 41 11.324 -10.148 -9.281 1.00 0.37 H new ATOM 0 HB3 GLU A 41 9.901 -9.762 -10.229 1.00 0.37 H new ATOM 0 HG2 GLU A 41 11.233 -7.518 -8.758 1.00 0.47 H new ATOM 0 HG3 GLU A 41 12.063 -8.181 -10.152 1.00 0.47 H new ATOM 606 N SER A 42 10.991 -8.384 -6.406 1.00 0.27 N ATOM 607 CA SER A 42 11.931 -8.348 -5.291 1.00 0.32 C ATOM 608 C SER A 42 11.300 -7.704 -4.059 1.00 0.28 C ATOM 609 O SER A 42 11.949 -6.968 -3.318 1.00 0.41 O ATOM 610 CB SER A 42 13.210 -7.608 -5.715 1.00 0.45 C ATOM 611 OG SER A 42 14.206 -7.638 -4.702 1.00 1.23 O ATOM 0 H SER A 42 10.735 -7.470 -6.781 1.00 0.27 H new ATOM 0 HA SER A 42 12.194 -9.370 -5.020 1.00 0.32 H new ATOM 0 HB2 SER A 42 13.605 -8.060 -6.625 1.00 0.45 H new ATOM 0 HB3 SER A 42 12.967 -6.572 -5.953 1.00 0.45 H new ATOM 0 HG SER A 42 13.831 -7.293 -3.865 1.00 1.23 H new ATOM 617 N LEU A 43 10.024 -7.970 -3.855 1.00 0.16 N ATOM 618 CA LEU A 43 9.325 -7.455 -2.696 1.00 0.12 C ATOM 619 C LEU A 43 8.933 -8.543 -1.715 1.00 0.13 C ATOM 620 O LEU A 43 9.059 -9.739 -1.993 1.00 0.19 O ATOM 621 CB LEU A 43 8.086 -6.717 -3.153 1.00 0.09 C ATOM 622 CG LEU A 43 8.376 -5.422 -3.883 1.00 0.08 C ATOM 623 CD1 LEU A 43 7.128 -4.894 -4.529 1.00 0.08 C ATOM 624 CD2 LEU A 43 8.942 -4.404 -2.923 1.00 0.10 C ATOM 0 H LEU A 43 9.451 -8.540 -4.478 1.00 0.16 H new ATOM 0 HA LEU A 43 10.007 -6.784 -2.174 1.00 0.12 H new ATOM 0 HB2 LEU A 43 7.507 -7.369 -3.807 1.00 0.09 H new ATOM 0 HB3 LEU A 43 7.463 -6.501 -2.285 1.00 0.09 H new ATOM 0 HG LEU A 43 9.111 -5.616 -4.664 1.00 0.08 H new ATOM 0 HD11 LEU A 43 7.354 -3.963 -5.049 1.00 0.08 H new ATOM 0 HD12 LEU A 43 6.750 -5.626 -5.242 1.00 0.08 H new ATOM 0 HD13 LEU A 43 6.373 -4.709 -3.765 1.00 0.08 H new ATOM 0 HD21 LEU A 43 9.148 -3.476 -3.456 1.00 0.10 H new ATOM 0 HD22 LEU A 43 8.221 -4.214 -2.128 1.00 0.10 H new ATOM 0 HD23 LEU A 43 9.867 -4.786 -2.491 1.00 0.10 H new ATOM 636 N ASP A 44 8.455 -8.101 -0.568 1.00 0.10 N ATOM 637 CA ASP A 44 7.945 -8.986 0.459 1.00 0.12 C ATOM 638 C ASP A 44 6.821 -8.280 1.189 1.00 0.12 C ATOM 639 O ASP A 44 6.962 -7.117 1.563 1.00 0.19 O ATOM 640 CB ASP A 44 9.034 -9.344 1.466 1.00 0.14 C ATOM 641 CG ASP A 44 8.853 -10.729 2.044 1.00 0.19 C ATOM 642 OD1 ASP A 44 9.767 -11.569 1.891 1.00 0.35 O ATOM 643 OD2 ASP A 44 7.793 -10.991 2.650 1.00 0.29 O ATOM 0 H ASP A 44 8.410 -7.112 -0.322 1.00 0.10 H new ATOM 0 HA ASP A 44 7.592 -9.903 -0.012 1.00 0.12 H new ATOM 0 HB2 ASP A 44 10.008 -9.280 0.981 1.00 0.14 H new ATOM 0 HB3 ASP A 44 9.032 -8.613 2.274 1.00 0.14 H new ATOM 648 N THR A 45 5.708 -8.957 1.385 1.00 0.09 N ATOM 649 CA THR A 45 4.612 -8.375 2.134 1.00 0.08 C ATOM 650 C THR A 45 4.769 -8.663 3.616 1.00 0.08 C ATOM 651 O THR A 45 4.053 -8.110 4.444 1.00 0.11 O ATOM 652 CB THR A 45 3.250 -8.894 1.652 1.00 0.09 C ATOM 653 OG1 THR A 45 3.310 -10.306 1.404 1.00 0.15 O ATOM 654 CG2 THR A 45 2.808 -8.172 0.398 1.00 0.09 C ATOM 0 H THR A 45 5.538 -9.902 1.040 1.00 0.09 H new ATOM 0 HA THR A 45 4.644 -7.299 1.965 1.00 0.08 H new ATOM 0 HB THR A 45 2.521 -8.701 2.439 1.00 0.09 H new ATOM 0 HG1 THR A 45 3.107 -10.482 0.461 1.00 0.15 H new ATOM 0 HG21 THR A 45 1.841 -8.558 0.078 1.00 0.09 H new ATOM 0 HG22 THR A 45 2.723 -7.105 0.603 1.00 0.09 H new ATOM 0 HG23 THR A 45 3.542 -8.332 -0.392 1.00 0.09 H new ATOM 662 N HIS A 46 5.719 -9.527 3.946 1.00 0.07 N ATOM 663 CA HIS A 46 5.964 -9.891 5.332 1.00 0.08 C ATOM 664 C HIS A 46 7.225 -9.206 5.849 1.00 0.08 C ATOM 665 O HIS A 46 7.633 -9.418 6.991 1.00 0.12 O ATOM 666 CB HIS A 46 6.094 -11.409 5.481 1.00 0.12 C ATOM 667 CG HIS A 46 4.817 -12.157 5.258 1.00 0.18 C ATOM 668 ND1 HIS A 46 4.285 -13.034 6.178 1.00 0.27 N ATOM 669 CD2 HIS A 46 3.976 -12.171 4.202 1.00 0.25 C ATOM 670 CE1 HIS A 46 3.175 -13.554 5.695 1.00 0.34 C ATOM 671 NE2 HIS A 46 2.964 -13.047 4.498 1.00 0.33 N ATOM 0 H HIS A 46 6.331 -9.988 3.273 1.00 0.07 H new ATOM 0 HA HIS A 46 5.113 -9.556 5.924 1.00 0.08 H new ATOM 0 HB2 HIS A 46 6.842 -11.770 4.775 1.00 0.12 H new ATOM 0 HB3 HIS A 46 6.465 -11.635 6.481 1.00 0.12 H new ATOM 0 HD2 HIS A 46 4.081 -11.598 3.292 1.00 0.25 H new ATOM 0 HE1 HIS A 46 2.545 -14.274 6.196 1.00 0.34 H new ATOM 0 HE2 HIS A 46 2.176 -13.270 3.890 1.00 0.33 H new ATOM 680 N GLU A 47 7.835 -8.380 5.005 1.00 0.08 N ATOM 681 CA GLU A 47 9.021 -7.632 5.388 1.00 0.08 C ATOM 682 C GLU A 47 8.753 -6.144 5.190 1.00 0.07 C ATOM 683 O GLU A 47 7.959 -5.755 4.332 1.00 0.07 O ATOM 684 CB GLU A 47 10.244 -8.109 4.590 1.00 0.10 C ATOM 685 CG GLU A 47 10.741 -7.143 3.525 1.00 0.12 C ATOM 686 CD GLU A 47 11.878 -7.725 2.710 1.00 0.33 C ATOM 687 OE1 GLU A 47 11.753 -7.798 1.469 1.00 0.55 O ATOM 688 OE2 GLU A 47 12.906 -8.106 3.298 1.00 0.57 O ATOM 0 H GLU A 47 7.524 -8.213 4.048 1.00 0.08 H new ATOM 0 HA GLU A 47 9.246 -7.806 6.440 1.00 0.08 H new ATOM 0 HB2 GLU A 47 11.058 -8.306 5.287 1.00 0.10 H new ATOM 0 HB3 GLU A 47 9.998 -9.057 4.111 1.00 0.10 H new ATOM 0 HG2 GLU A 47 9.917 -6.882 2.861 1.00 0.12 H new ATOM 0 HG3 GLU A 47 11.072 -6.220 4.000 1.00 0.12 H new ATOM 695 N SER A 48 9.403 -5.323 5.995 1.00 0.07 N ATOM 696 CA SER A 48 9.074 -3.911 6.070 1.00 0.07 C ATOM 697 C SER A 48 9.806 -3.119 4.995 1.00 0.06 C ATOM 698 O SER A 48 10.920 -3.461 4.615 1.00 0.09 O ATOM 699 CB SER A 48 9.436 -3.378 7.451 1.00 0.11 C ATOM 700 OG SER A 48 9.064 -4.301 8.463 1.00 0.54 O ATOM 0 H SER A 48 10.165 -5.611 6.609 1.00 0.07 H new ATOM 0 HA SER A 48 8.003 -3.795 5.902 1.00 0.07 H new ATOM 0 HB2 SER A 48 10.508 -3.188 7.502 1.00 0.11 H new ATOM 0 HB3 SER A 48 8.935 -2.425 7.620 1.00 0.11 H new ATOM 0 HG SER A 48 9.307 -3.939 9.341 1.00 0.54 H new ATOM 706 N PHE A 49 9.154 -2.049 4.529 1.00 0.05 N ATOM 707 CA PHE A 49 9.668 -1.195 3.448 1.00 0.05 C ATOM 708 C PHE A 49 11.070 -0.694 3.732 1.00 0.06 C ATOM 709 O PHE A 49 11.815 -0.363 2.813 1.00 0.06 O ATOM 710 CB PHE A 49 8.751 -0.002 3.226 1.00 0.05 C ATOM 711 CG PHE A 49 7.363 -0.379 2.825 1.00 0.03 C ATOM 712 CD1 PHE A 49 7.027 -0.459 1.492 1.00 0.04 C ATOM 713 CD2 PHE A 49 6.401 -0.671 3.775 1.00 0.04 C ATOM 714 CE1 PHE A 49 5.764 -0.825 1.107 1.00 0.05 C ATOM 715 CE2 PHE A 49 5.127 -1.033 3.394 1.00 0.05 C ATOM 716 CZ PHE A 49 4.777 -1.040 2.107 1.00 0.04 C ATOM 0 H PHE A 49 8.250 -1.748 4.892 1.00 0.05 H new ATOM 0 HA PHE A 49 9.700 -1.812 2.550 1.00 0.05 H new ATOM 0 HB2 PHE A 49 8.708 0.587 4.142 1.00 0.05 H new ATOM 0 HB3 PHE A 49 9.181 0.638 2.455 1.00 0.05 H new ATOM 0 HD1 PHE A 49 7.768 -0.230 0.741 1.00 0.04 H new ATOM 0 HD2 PHE A 49 6.650 -0.615 4.824 1.00 0.04 H new ATOM 0 HE1 PHE A 49 5.523 -0.948 0.062 1.00 0.05 H new ATOM 0 HE2 PHE A 49 4.404 -1.314 4.146 1.00 0.05 H new ATOM 0 HZ PHE A 49 3.748 -1.208 1.826 1.00 0.04 H new ATOM 726 N LYS A 50 11.388 -0.588 5.007 1.00 0.07 N ATOM 727 CA LYS A 50 12.743 -0.354 5.457 1.00 0.09 C ATOM 728 C LYS A 50 13.708 -1.264 4.716 1.00 0.09 C ATOM 729 O LYS A 50 14.674 -0.817 4.101 1.00 0.13 O ATOM 730 CB LYS A 50 12.798 -0.668 6.942 1.00 0.14 C ATOM 731 CG LYS A 50 14.102 -0.298 7.621 1.00 1.25 C ATOM 732 CD LYS A 50 14.336 1.206 7.657 1.00 2.09 C ATOM 733 CE LYS A 50 13.325 1.917 8.545 1.00 2.22 C ATOM 734 NZ LYS A 50 13.634 3.364 8.687 1.00 2.98 N ATOM 0 H LYS A 50 10.708 -0.663 5.764 1.00 0.07 H new ATOM 0 HA LYS A 50 13.027 0.681 5.266 1.00 0.09 H new ATOM 0 HB2 LYS A 50 11.983 -0.143 7.441 1.00 0.14 H new ATOM 0 HB3 LYS A 50 12.622 -1.735 7.080 1.00 0.14 H new ATOM 0 HG2 LYS A 50 14.100 -0.686 8.639 1.00 1.25 H new ATOM 0 HG3 LYS A 50 14.929 -0.778 7.098 1.00 1.25 H new ATOM 0 HD2 LYS A 50 15.344 1.408 8.020 1.00 2.09 H new ATOM 0 HD3 LYS A 50 14.276 1.607 6.645 1.00 2.09 H new ATOM 0 HE2 LYS A 50 12.326 1.798 8.125 1.00 2.22 H new ATOM 0 HE3 LYS A 50 13.314 1.450 9.530 1.00 2.22 H new ATOM 0 HZ1 LYS A 50 12.923 3.812 9.299 1.00 2.98 H new ATOM 0 HZ2 LYS A 50 14.577 3.478 9.111 1.00 2.98 H new ATOM 0 HZ3 LYS A 50 13.619 3.816 7.750 1.00 2.98 H new ATOM 748 N ASP A 51 13.406 -2.545 4.773 1.00 0.10 N ATOM 749 CA ASP A 51 14.227 -3.571 4.149 1.00 0.12 C ATOM 750 C ASP A 51 14.056 -3.565 2.624 1.00 0.12 C ATOM 751 O ASP A 51 14.905 -4.069 1.888 1.00 0.20 O ATOM 752 CB ASP A 51 13.867 -4.939 4.732 1.00 0.18 C ATOM 753 CG ASP A 51 15.024 -5.920 4.694 1.00 0.26 C ATOM 754 OD1 ASP A 51 15.251 -6.611 5.711 1.00 0.45 O ATOM 755 OD2 ASP A 51 15.729 -5.993 3.669 1.00 0.58 O ATOM 0 H ASP A 51 12.583 -2.908 5.254 1.00 0.10 H new ATOM 0 HA ASP A 51 15.275 -3.358 4.360 1.00 0.12 H new ATOM 0 HB2 ASP A 51 13.537 -4.813 5.763 1.00 0.18 H new ATOM 0 HB3 ASP A 51 13.026 -5.355 4.177 1.00 0.18 H new ATOM 760 N LEU A 52 12.964 -2.972 2.155 1.00 0.08 N ATOM 761 CA LEU A 52 12.701 -2.840 0.726 1.00 0.07 C ATOM 762 C LEU A 52 13.556 -1.730 0.139 1.00 0.08 C ATOM 763 O LEU A 52 13.785 -1.670 -1.070 1.00 0.11 O ATOM 764 CB LEU A 52 11.217 -2.543 0.481 1.00 0.06 C ATOM 765 CG LEU A 52 10.269 -3.747 0.517 1.00 0.07 C ATOM 766 CD1 LEU A 52 10.358 -4.472 1.831 1.00 0.09 C ATOM 767 CD2 LEU A 52 8.838 -3.314 0.298 1.00 0.08 C ATOM 0 H LEU A 52 12.239 -2.571 2.750 1.00 0.08 H new ATOM 0 HA LEU A 52 12.955 -3.781 0.237 1.00 0.07 H new ATOM 0 HB2 LEU A 52 10.884 -1.823 1.229 1.00 0.06 H new ATOM 0 HB3 LEU A 52 11.121 -2.060 -0.492 1.00 0.06 H new ATOM 0 HG LEU A 52 10.575 -4.418 -0.286 1.00 0.07 H new ATOM 0 HD11 LEU A 52 9.674 -5.321 1.825 1.00 0.09 H new ATOM 0 HD12 LEU A 52 11.377 -4.828 1.982 1.00 0.09 H new ATOM 0 HD13 LEU A 52 10.088 -3.793 2.640 1.00 0.09 H new ATOM 0 HD21 LEU A 52 8.185 -4.186 0.328 1.00 0.08 H new ATOM 0 HD22 LEU A 52 8.545 -2.615 1.081 1.00 0.08 H new ATOM 0 HD23 LEU A 52 8.750 -2.828 -0.674 1.00 0.08 H new ATOM 779 N GLY A 53 14.034 -0.858 1.012 1.00 0.06 N ATOM 780 CA GLY A 53 14.901 0.212 0.591 1.00 0.06 C ATOM 781 C GLY A 53 14.241 1.572 0.648 1.00 0.07 C ATOM 782 O GLY A 53 14.782 2.548 0.121 1.00 0.12 O ATOM 0 H GLY A 53 13.833 -0.876 2.012 1.00 0.06 H new ATOM 0 HA2 GLY A 53 15.790 0.220 1.222 1.00 0.06 H new ATOM 0 HA3 GLY A 53 15.235 0.020 -0.429 1.00 0.06 H new ATOM 786 N PHE A 54 13.072 1.663 1.271 1.00 0.05 N ATOM 787 CA PHE A 54 12.384 2.939 1.353 1.00 0.05 C ATOM 788 C PHE A 54 13.004 3.861 2.399 1.00 0.07 C ATOM 789 O PHE A 54 13.634 3.408 3.353 1.00 0.12 O ATOM 790 CB PHE A 54 10.892 2.734 1.608 1.00 0.04 C ATOM 791 CG PHE A 54 10.203 2.121 0.432 1.00 0.04 C ATOM 792 CD1 PHE A 54 9.593 2.911 -0.519 1.00 0.04 C ATOM 793 CD2 PHE A 54 10.147 0.750 0.296 1.00 0.05 C ATOM 794 CE1 PHE A 54 8.935 2.347 -1.586 1.00 0.06 C ATOM 795 CE2 PHE A 54 9.498 0.173 -0.769 1.00 0.06 C ATOM 796 CZ PHE A 54 8.965 0.999 -1.779 1.00 0.04 C ATOM 0 H PHE A 54 12.591 0.883 1.718 1.00 0.05 H new ATOM 0 HA PHE A 54 12.501 3.434 0.389 1.00 0.05 H new ATOM 0 HB2 PHE A 54 10.758 2.095 2.481 1.00 0.04 H new ATOM 0 HB3 PHE A 54 10.429 3.693 1.841 1.00 0.04 H new ATOM 0 HD1 PHE A 54 9.633 3.986 -0.425 1.00 0.04 H new ATOM 0 HD2 PHE A 54 10.619 0.121 1.036 1.00 0.05 H new ATOM 0 HE1 PHE A 54 8.391 2.976 -2.275 1.00 0.06 H new ATOM 0 HE2 PHE A 54 9.398 -0.901 -0.831 1.00 0.06 H new ATOM 0 HZ PHE A 54 8.585 0.569 -2.694 1.00 0.04 H new ATOM 806 N ASP A 55 12.796 5.159 2.206 1.00 0.08 N ATOM 807 CA ASP A 55 13.407 6.194 3.039 1.00 0.12 C ATOM 808 C ASP A 55 12.651 7.503 2.814 1.00 0.09 C ATOM 809 O ASP A 55 11.550 7.479 2.266 1.00 0.08 O ATOM 810 CB ASP A 55 14.887 6.368 2.671 1.00 0.22 C ATOM 811 CG ASP A 55 15.707 7.010 3.778 1.00 0.76 C ATOM 812 OD1 ASP A 55 16.297 6.272 4.593 1.00 1.08 O ATOM 813 OD2 ASP A 55 15.764 8.255 3.843 1.00 1.05 O ATOM 0 H ASP A 55 12.198 5.526 1.466 1.00 0.08 H new ATOM 0 HA ASP A 55 13.350 5.906 4.089 1.00 0.12 H new ATOM 0 HB2 ASP A 55 15.312 5.393 2.431 1.00 0.22 H new ATOM 0 HB3 ASP A 55 14.962 6.979 1.771 1.00 0.22 H new ATOM 818 N SER A 56 13.246 8.637 3.174 1.00 0.12 N ATOM 819 CA SER A 56 12.620 9.944 2.971 1.00 0.13 C ATOM 820 C SER A 56 12.710 10.372 1.499 1.00 0.12 C ATOM 821 O SER A 56 12.916 11.544 1.176 1.00 0.14 O ATOM 822 CB SER A 56 13.279 10.988 3.876 1.00 0.18 C ATOM 823 OG SER A 56 13.219 10.592 5.238 1.00 1.18 O ATOM 0 H SER A 56 14.167 8.679 3.611 1.00 0.12 H new ATOM 0 HA SER A 56 11.565 9.866 3.234 1.00 0.13 H new ATOM 0 HB2 SER A 56 14.319 11.127 3.580 1.00 0.18 H new ATOM 0 HB3 SER A 56 12.781 11.949 3.751 1.00 0.18 H new ATOM 0 HG SER A 56 13.648 11.274 5.796 1.00 1.18 H new ATOM 829 N LEU A 57 12.533 9.394 0.623 1.00 0.11 N ATOM 830 CA LEU A 57 12.583 9.569 -0.812 1.00 0.11 C ATOM 831 C LEU A 57 11.558 8.661 -1.472 1.00 0.08 C ATOM 832 O LEU A 57 10.524 9.104 -1.965 1.00 0.08 O ATOM 833 CB LEU A 57 13.962 9.177 -1.314 1.00 0.14 C ATOM 834 CG LEU A 57 15.124 9.865 -0.618 1.00 0.19 C ATOM 835 CD1 LEU A 57 16.432 9.179 -0.967 1.00 0.24 C ATOM 836 CD2 LEU A 57 15.174 11.333 -0.995 1.00 0.21 C ATOM 0 H LEU A 57 12.346 8.431 0.904 1.00 0.11 H new ATOM 0 HA LEU A 57 12.371 10.610 -1.054 1.00 0.11 H new ATOM 0 HB2 LEU A 57 14.079 8.099 -1.202 1.00 0.14 H new ATOM 0 HB3 LEU A 57 14.018 9.394 -2.381 1.00 0.14 H new ATOM 0 HG LEU A 57 14.975 9.792 0.459 1.00 0.19 H new ATOM 0 HD11 LEU A 57 17.254 9.684 -0.460 1.00 0.24 H new ATOM 0 HD12 LEU A 57 16.393 8.138 -0.647 1.00 0.24 H new ATOM 0 HD13 LEU A 57 16.589 9.222 -2.045 1.00 0.24 H new ATOM 0 HD21 LEU A 57 16.012 11.811 -0.488 1.00 0.21 H new ATOM 0 HD22 LEU A 57 15.301 11.428 -2.073 1.00 0.21 H new ATOM 0 HD23 LEU A 57 14.245 11.817 -0.695 1.00 0.21 H new ATOM 848 N THR A 58 11.854 7.371 -1.435 1.00 0.06 N ATOM 849 CA THR A 58 11.043 6.366 -2.090 1.00 0.05 C ATOM 850 C THR A 58 9.706 6.176 -1.395 1.00 0.04 C ATOM 851 O THR A 58 8.682 5.977 -2.045 1.00 0.04 O ATOM 852 CB THR A 58 11.798 5.033 -2.123 1.00 0.05 C ATOM 853 OG1 THR A 58 12.487 4.854 -0.879 1.00 0.07 O ATOM 854 CG2 THR A 58 12.793 5.001 -3.265 1.00 0.07 C ATOM 0 H THR A 58 12.667 6.994 -0.947 1.00 0.06 H new ATOM 0 HA THR A 58 10.846 6.710 -3.105 1.00 0.05 H new ATOM 0 HB THR A 58 11.080 4.227 -2.274 1.00 0.05 H new ATOM 0 HG1 THR A 58 13.344 4.408 -1.041 1.00 0.07 H new ATOM 0 HG21 THR A 58 13.315 4.044 -3.266 1.00 0.07 H new ATOM 0 HG22 THR A 58 12.266 5.127 -4.211 1.00 0.07 H new ATOM 0 HG23 THR A 58 13.515 5.808 -3.141 1.00 0.07 H new ATOM 862 N ALA A 59 9.718 6.229 -0.070 1.00 0.04 N ATOM 863 CA ALA A 59 8.492 6.154 0.696 1.00 0.04 C ATOM 864 C ALA A 59 7.550 7.264 0.284 1.00 0.04 C ATOM 865 O ALA A 59 6.342 7.097 0.291 1.00 0.05 O ATOM 866 CB ALA A 59 8.782 6.261 2.185 1.00 0.04 C ATOM 0 H ALA A 59 10.564 6.324 0.492 1.00 0.04 H new ATOM 0 HA ALA A 59 8.024 5.190 0.496 1.00 0.04 H new ATOM 0 HB1 ALA A 59 7.847 6.202 2.743 1.00 0.04 H new ATOM 0 HB2 ALA A 59 9.437 5.444 2.488 1.00 0.04 H new ATOM 0 HB3 ALA A 59 9.270 7.213 2.393 1.00 0.04 H new ATOM 872 N LEU A 60 8.129 8.396 -0.076 1.00 0.05 N ATOM 873 CA LEU A 60 7.366 9.563 -0.474 1.00 0.07 C ATOM 874 C LEU A 60 6.623 9.305 -1.770 1.00 0.06 C ATOM 875 O LEU A 60 5.420 9.552 -1.852 1.00 0.07 O ATOM 876 CB LEU A 60 8.287 10.777 -0.617 1.00 0.09 C ATOM 877 CG LEU A 60 8.836 11.359 0.699 1.00 0.13 C ATOM 878 CD1 LEU A 60 7.722 11.936 1.538 1.00 0.46 C ATOM 879 CD2 LEU A 60 9.565 10.309 1.511 1.00 0.36 C ATOM 0 H LEU A 60 9.140 8.531 -0.100 1.00 0.05 H new ATOM 0 HA LEU A 60 6.631 9.773 0.303 1.00 0.07 H new ATOM 0 HB2 LEU A 60 9.130 10.498 -1.249 1.00 0.09 H new ATOM 0 HB3 LEU A 60 7.743 11.563 -1.141 1.00 0.09 H new ATOM 0 HG LEU A 60 9.538 12.147 0.427 1.00 0.13 H new ATOM 0 HD11 LEU A 60 8.135 12.341 2.462 1.00 0.46 H new ATOM 0 HD12 LEU A 60 7.224 12.732 0.984 1.00 0.46 H new ATOM 0 HD13 LEU A 60 7.002 11.153 1.775 1.00 0.46 H new ATOM 0 HD21 LEU A 60 9.938 10.756 2.432 1.00 0.36 H new ATOM 0 HD22 LEU A 60 8.880 9.496 1.754 1.00 0.36 H new ATOM 0 HD23 LEU A 60 10.402 9.918 0.932 1.00 0.36 H new ATOM 891 N GLU A 61 7.326 8.787 -2.769 1.00 0.05 N ATOM 892 CA GLU A 61 6.690 8.483 -4.044 1.00 0.05 C ATOM 893 C GLU A 61 5.779 7.271 -3.915 1.00 0.05 C ATOM 894 O GLU A 61 4.780 7.174 -4.611 1.00 0.06 O ATOM 895 CB GLU A 61 7.721 8.267 -5.156 1.00 0.07 C ATOM 896 CG GLU A 61 8.899 7.404 -4.745 1.00 0.11 C ATOM 897 CD GLU A 61 9.866 7.148 -5.882 1.00 0.25 C ATOM 898 OE1 GLU A 61 9.443 6.598 -6.921 1.00 0.37 O ATOM 899 OE2 GLU A 61 11.058 7.488 -5.740 1.00 0.44 O ATOM 0 H GLU A 61 8.322 8.571 -2.723 1.00 0.05 H new ATOM 0 HA GLU A 61 6.085 9.346 -4.321 1.00 0.05 H new ATOM 0 HB2 GLU A 61 7.227 7.806 -6.011 1.00 0.07 H new ATOM 0 HB3 GLU A 61 8.092 9.237 -5.487 1.00 0.07 H new ATOM 0 HG2 GLU A 61 9.430 7.889 -3.925 1.00 0.11 H new ATOM 0 HG3 GLU A 61 8.530 6.451 -4.367 1.00 0.11 H new ATOM 906 N LEU A 62 6.117 6.353 -3.023 1.00 0.04 N ATOM 907 CA LEU A 62 5.248 5.217 -2.743 1.00 0.03 C ATOM 908 C LEU A 62 3.977 5.675 -2.060 1.00 0.04 C ATOM 909 O LEU A 62 2.879 5.271 -2.430 1.00 0.05 O ATOM 910 CB LEU A 62 5.921 4.214 -1.838 1.00 0.03 C ATOM 911 CG LEU A 62 5.010 3.073 -1.417 1.00 0.03 C ATOM 912 CD1 LEU A 62 4.511 2.320 -2.630 1.00 0.03 C ATOM 913 CD2 LEU A 62 5.739 2.157 -0.476 1.00 0.04 C ATOM 0 H LEU A 62 6.982 6.370 -2.482 1.00 0.04 H new ATOM 0 HA LEU A 62 5.022 4.751 -3.702 1.00 0.03 H new ATOM 0 HB2 LEU A 62 6.793 3.804 -2.348 1.00 0.03 H new ATOM 0 HB3 LEU A 62 6.284 4.726 -0.947 1.00 0.03 H new ATOM 0 HG LEU A 62 4.144 3.483 -0.898 1.00 0.03 H new ATOM 0 HD11 LEU A 62 3.860 1.506 -2.311 1.00 0.03 H new ATOM 0 HD12 LEU A 62 3.954 2.999 -3.276 1.00 0.03 H new ATOM 0 HD13 LEU A 62 5.359 1.912 -3.179 1.00 0.03 H new ATOM 0 HD21 LEU A 62 5.080 1.342 -0.178 1.00 0.04 H new ATOM 0 HD22 LEU A 62 6.619 1.749 -0.974 1.00 0.04 H new ATOM 0 HD23 LEU A 62 6.048 2.715 0.408 1.00 0.04 H new ATOM 925 N ARG A 63 4.150 6.505 -1.050 1.00 0.05 N ATOM 926 CA ARG A 63 3.043 7.104 -0.344 1.00 0.06 C ATOM 927 C ARG A 63 2.168 7.787 -1.369 1.00 0.06 C ATOM 928 O ARG A 63 0.954 7.609 -1.402 1.00 0.08 O ATOM 929 CB ARG A 63 3.599 8.118 0.654 1.00 0.10 C ATOM 930 CG ARG A 63 2.607 9.183 1.088 1.00 0.15 C ATOM 931 CD ARG A 63 3.321 10.479 1.448 1.00 0.43 C ATOM 932 NE ARG A 63 4.148 10.974 0.341 1.00 0.21 N ATOM 933 CZ ARG A 63 4.447 12.258 0.142 1.00 0.52 C ATOM 934 NH1 ARG A 63 4.036 13.185 1.000 1.00 0.74 N ATOM 935 NH2 ARG A 63 5.163 12.615 -0.920 1.00 0.76 N ATOM 0 H ARG A 63 5.066 6.781 -0.698 1.00 0.05 H new ATOM 0 HA ARG A 63 2.459 6.362 0.200 1.00 0.06 H new ATOM 0 HB2 ARG A 63 3.950 7.585 1.537 1.00 0.10 H new ATOM 0 HB3 ARG A 63 4.467 8.607 0.211 1.00 0.10 H new ATOM 0 HG2 ARG A 63 1.892 9.368 0.286 1.00 0.15 H new ATOM 0 HG3 ARG A 63 2.038 8.827 1.946 1.00 0.15 H new ATOM 0 HD2 ARG A 63 2.585 11.236 1.718 1.00 0.43 H new ATOM 0 HD3 ARG A 63 3.948 10.317 2.325 1.00 0.43 H new ATOM 0 HE ARG A 63 4.518 10.291 -0.320 1.00 0.21 H new ATOM 0 HH11 ARG A 63 3.488 12.916 1.817 1.00 0.74 H new ATOM 0 HH12 ARG A 63 4.268 14.165 0.842 1.00 0.74 H new ATOM 0 HH21 ARG A 63 5.483 11.907 -1.581 1.00 0.76 H new ATOM 0 HH22 ARG A 63 5.393 13.597 -1.074 1.00 0.76 H new ATOM 949 N ASP A 64 2.843 8.522 -2.243 1.00 0.06 N ATOM 950 CA ASP A 64 2.214 9.200 -3.354 1.00 0.07 C ATOM 951 C ASP A 64 1.447 8.208 -4.218 1.00 0.06 C ATOM 952 O ASP A 64 0.316 8.468 -4.632 1.00 0.07 O ATOM 953 CB ASP A 64 3.276 9.900 -4.186 1.00 0.09 C ATOM 954 CG ASP A 64 2.690 10.914 -5.146 1.00 0.19 C ATOM 955 OD1 ASP A 64 2.416 10.549 -6.309 1.00 0.32 O ATOM 956 OD2 ASP A 64 2.500 12.079 -4.742 1.00 0.39 O ATOM 0 H ASP A 64 3.852 8.662 -2.195 1.00 0.06 H new ATOM 0 HA ASP A 64 1.510 9.937 -2.967 1.00 0.07 H new ATOM 0 HB2 ASP A 64 3.981 10.399 -3.522 1.00 0.09 H new ATOM 0 HB3 ASP A 64 3.840 9.156 -4.749 1.00 0.09 H new ATOM 961 N HIS A 65 2.068 7.057 -4.464 1.00 0.05 N ATOM 962 CA HIS A 65 1.463 6.004 -5.259 1.00 0.05 C ATOM 963 C HIS A 65 0.189 5.493 -4.621 1.00 0.05 C ATOM 964 O HIS A 65 -0.811 5.345 -5.299 1.00 0.06 O ATOM 965 CB HIS A 65 2.426 4.846 -5.437 1.00 0.04 C ATOM 966 CG HIS A 65 3.603 5.132 -6.307 1.00 0.04 C ATOM 967 ND1 HIS A 65 3.635 6.093 -7.299 1.00 0.06 N ATOM 968 CD2 HIS A 65 4.818 4.570 -6.298 1.00 0.05 C ATOM 969 CE1 HIS A 65 4.836 6.096 -7.854 1.00 0.06 C ATOM 970 NE2 HIS A 65 5.567 5.180 -7.264 1.00 0.05 N ATOM 0 H HIS A 65 3.001 6.833 -4.117 1.00 0.05 H new ATOM 0 HA HIS A 65 1.223 6.433 -6.232 1.00 0.05 H new ATOM 0 HB2 HIS A 65 2.785 4.538 -4.455 1.00 0.04 H new ATOM 0 HB3 HIS A 65 1.880 4.001 -5.856 1.00 0.04 H new ATOM 0 HD2 HIS A 65 5.147 3.776 -5.644 1.00 0.05 H new ATOM 0 HE1 HIS A 65 5.160 6.743 -8.656 1.00 0.06 H new ATOM 0 HE2 HIS A 65 6.537 4.959 -7.490 1.00 0.05 H new ATOM 979 N LEU A 66 0.219 5.236 -3.316 1.00 0.04 N ATOM 980 CA LEU A 66 -0.928 4.645 -2.630 1.00 0.04 C ATOM 981 C LEU A 66 -2.141 5.555 -2.697 1.00 0.05 C ATOM 982 O LEU A 66 -3.257 5.103 -2.898 1.00 0.06 O ATOM 983 CB LEU A 66 -0.588 4.373 -1.172 1.00 0.05 C ATOM 984 CG LEU A 66 0.159 3.067 -0.881 1.00 0.18 C ATOM 985 CD1 LEU A 66 1.126 2.707 -1.995 1.00 0.44 C ATOM 986 CD2 LEU A 66 0.911 3.201 0.420 1.00 0.38 C ATOM 0 H LEU A 66 1.020 5.426 -2.714 1.00 0.04 H new ATOM 0 HA LEU A 66 -1.165 3.708 -3.135 1.00 0.04 H new ATOM 0 HB2 LEU A 66 0.015 5.202 -0.801 1.00 0.05 H new ATOM 0 HB3 LEU A 66 -1.515 4.372 -0.599 1.00 0.05 H new ATOM 0 HG LEU A 66 -0.578 2.267 -0.811 1.00 0.18 H new ATOM 0 HD11 LEU A 66 1.634 1.775 -1.748 1.00 0.44 H new ATOM 0 HD12 LEU A 66 0.577 2.585 -2.928 1.00 0.44 H new ATOM 0 HD13 LEU A 66 1.862 3.503 -2.109 1.00 0.44 H new ATOM 0 HD21 LEU A 66 1.443 2.273 0.630 1.00 0.38 H new ATOM 0 HD22 LEU A 66 1.626 4.020 0.344 1.00 0.38 H new ATOM 0 HD23 LEU A 66 0.208 3.406 1.227 1.00 0.38 H new ATOM 998 N GLN A 67 -1.910 6.840 -2.523 1.00 0.05 N ATOM 999 CA GLN A 67 -2.990 7.825 -2.538 1.00 0.07 C ATOM 1000 C GLN A 67 -3.506 8.008 -3.943 1.00 0.07 C ATOM 1001 O GLN A 67 -4.672 8.306 -4.157 1.00 0.10 O ATOM 1002 CB GLN A 67 -2.485 9.154 -2.020 1.00 0.07 C ATOM 1003 CG GLN A 67 -1.590 8.978 -0.826 1.00 0.08 C ATOM 1004 CD GLN A 67 -0.609 10.115 -0.637 1.00 0.11 C ATOM 1005 OE1 GLN A 67 -0.260 10.462 0.490 1.00 0.14 O ATOM 1006 NE2 GLN A 67 -0.133 10.682 -1.737 1.00 0.10 N ATOM 0 H GLN A 67 -0.982 7.235 -2.368 1.00 0.05 H new ATOM 0 HA GLN A 67 -3.796 7.465 -1.899 1.00 0.07 H new ATOM 0 HB2 GLN A 67 -1.941 9.670 -2.811 1.00 0.07 H new ATOM 0 HB3 GLN A 67 -3.332 9.786 -1.751 1.00 0.07 H new ATOM 0 HG2 GLN A 67 -2.205 8.886 0.069 1.00 0.08 H new ATOM 0 HG3 GLN A 67 -1.037 8.044 -0.930 1.00 0.08 H new ATOM 0 HE21 GLN A 67 -0.449 10.364 -2.653 1.00 0.10 H new ATOM 0 HE22 GLN A 67 0.550 11.437 -1.667 1.00 0.10 H new ATOM 1015 N THR A 68 -2.616 7.854 -4.894 1.00 0.06 N ATOM 1016 CA THR A 68 -2.961 7.875 -6.285 1.00 0.08 C ATOM 1017 C THR A 68 -3.755 6.626 -6.642 1.00 0.07 C ATOM 1018 O THR A 68 -4.801 6.684 -7.287 1.00 0.09 O ATOM 1019 CB THR A 68 -1.645 7.943 -7.075 1.00 0.11 C ATOM 1020 OG1 THR A 68 -1.168 9.293 -7.120 1.00 0.22 O ATOM 1021 CG2 THR A 68 -1.770 7.375 -8.475 1.00 0.10 C ATOM 0 H THR A 68 -1.622 7.709 -4.716 1.00 0.06 H new ATOM 0 HA THR A 68 -3.587 8.734 -6.526 1.00 0.08 H new ATOM 0 HB THR A 68 -0.922 7.319 -6.549 1.00 0.11 H new ATOM 0 HG1 THR A 68 -0.565 9.452 -6.364 1.00 0.22 H new ATOM 0 HG21 THR A 68 -0.810 7.450 -8.985 1.00 0.10 H new ATOM 0 HG22 THR A 68 -2.070 6.329 -8.418 1.00 0.10 H new ATOM 0 HG23 THR A 68 -2.521 7.938 -9.030 1.00 0.10 H new ATOM 1029 N ALA A 69 -3.220 5.513 -6.199 1.00 0.06 N ATOM 1030 CA ALA A 69 -3.809 4.208 -6.396 1.00 0.07 C ATOM 1031 C ALA A 69 -5.182 4.085 -5.748 1.00 0.10 C ATOM 1032 O ALA A 69 -6.140 3.656 -6.387 1.00 0.13 O ATOM 1033 CB ALA A 69 -2.873 3.169 -5.831 1.00 0.08 C ATOM 0 H ALA A 69 -2.343 5.488 -5.679 1.00 0.06 H new ATOM 0 HA ALA A 69 -3.954 4.056 -7.466 1.00 0.07 H new ATOM 0 HB1 ALA A 69 -3.303 2.177 -5.972 1.00 0.08 H new ATOM 0 HB2 ALA A 69 -1.914 3.225 -6.346 1.00 0.08 H new ATOM 0 HB3 ALA A 69 -2.725 3.353 -4.767 1.00 0.08 H new ATOM 1039 N THR A 70 -5.272 4.457 -4.481 1.00 0.10 N ATOM 1040 CA THR A 70 -6.499 4.265 -3.721 1.00 0.13 C ATOM 1041 C THR A 70 -7.415 5.464 -3.852 1.00 0.14 C ATOM 1042 O THR A 70 -8.637 5.335 -3.954 1.00 0.16 O ATOM 1043 CB THR A 70 -6.194 4.025 -2.230 1.00 0.13 C ATOM 1044 OG1 THR A 70 -5.582 5.191 -1.660 1.00 0.11 O ATOM 1045 CG2 THR A 70 -5.254 2.852 -2.075 1.00 0.13 C ATOM 0 H THR A 70 -4.513 4.893 -3.957 1.00 0.10 H new ATOM 0 HA THR A 70 -6.997 3.387 -4.132 1.00 0.13 H new ATOM 0 HB THR A 70 -7.131 3.813 -1.715 1.00 0.13 H new ATOM 0 HG1 THR A 70 -4.721 5.356 -2.098 1.00 0.11 H new ATOM 0 HG21 THR A 70 -5.045 2.691 -1.018 1.00 0.13 H new ATOM 0 HG22 THR A 70 -5.716 1.958 -2.494 1.00 0.13 H new ATOM 0 HG23 THR A 70 -4.323 3.060 -2.602 1.00 0.13 H new ATOM 1053 N GLY A 71 -6.800 6.629 -3.880 1.00 0.13 N ATOM 1054 CA GLY A 71 -7.542 7.866 -3.900 1.00 0.15 C ATOM 1055 C GLY A 71 -7.810 8.367 -2.501 1.00 0.19 C ATOM 1056 O GLY A 71 -8.529 9.346 -2.300 1.00 0.31 O ATOM 0 H GLY A 71 -5.786 6.742 -3.889 1.00 0.13 H new ATOM 0 HA2 GLY A 71 -6.984 8.618 -4.457 1.00 0.15 H new ATOM 0 HA3 GLY A 71 -8.487 7.718 -4.423 1.00 0.15 H new ATOM 1060 N LEU A 72 -7.213 7.684 -1.537 1.00 0.15 N ATOM 1061 CA LEU A 72 -7.388 7.998 -0.133 1.00 0.17 C ATOM 1062 C LEU A 72 -6.242 8.874 0.344 1.00 0.17 C ATOM 1063 O LEU A 72 -5.437 9.350 -0.459 1.00 0.18 O ATOM 1064 CB LEU A 72 -7.455 6.701 0.686 1.00 0.19 C ATOM 1065 CG LEU A 72 -8.794 5.939 0.647 1.00 0.26 C ATOM 1066 CD1 LEU A 72 -9.902 6.758 1.290 1.00 0.65 C ATOM 1067 CD2 LEU A 72 -9.189 5.553 -0.768 1.00 0.32 C ATOM 0 H LEU A 72 -6.592 6.894 -1.710 1.00 0.15 H new ATOM 0 HA LEU A 72 -8.322 8.543 0.003 1.00 0.17 H new ATOM 0 HB2 LEU A 72 -6.670 6.032 0.333 1.00 0.19 H new ATOM 0 HB3 LEU A 72 -7.227 6.940 1.725 1.00 0.19 H new ATOM 0 HG LEU A 72 -8.653 5.021 1.217 1.00 0.26 H new ATOM 0 HD11 LEU A 72 -10.837 6.199 1.250 1.00 0.65 H new ATOM 0 HD12 LEU A 72 -9.646 6.964 2.329 1.00 0.65 H new ATOM 0 HD13 LEU A 72 -10.018 7.699 0.752 1.00 0.65 H new ATOM 0 HD21 LEU A 72 -10.139 5.018 -0.748 1.00 0.32 H new ATOM 0 HD22 LEU A 72 -9.292 6.452 -1.375 1.00 0.32 H new ATOM 0 HD23 LEU A 72 -8.420 4.911 -1.198 1.00 0.32 H new ATOM 1079 N ASN A 73 -6.158 9.080 1.644 1.00 0.18 N ATOM 1080 CA ASN A 73 -5.193 10.010 2.196 1.00 0.20 C ATOM 1081 C ASN A 73 -4.208 9.292 3.107 1.00 0.17 C ATOM 1082 O ASN A 73 -4.541 8.907 4.228 1.00 0.24 O ATOM 1083 CB ASN A 73 -5.919 11.119 2.951 1.00 0.29 C ATOM 1084 CG ASN A 73 -4.974 12.192 3.458 1.00 0.39 C ATOM 1085 OD1 ASN A 73 -4.533 12.157 4.607 1.00 1.08 O ATOM 1086 ND2 ASN A 73 -4.645 13.143 2.597 1.00 1.26 N ATOM 0 H ASN A 73 -6.746 8.616 2.337 1.00 0.18 H new ATOM 0 HA ASN A 73 -4.626 10.454 1.378 1.00 0.20 H new ATOM 0 HB2 ASN A 73 -6.662 11.574 2.296 1.00 0.29 H new ATOM 0 HB3 ASN A 73 -6.459 10.687 3.794 1.00 0.29 H new ATOM 0 HD21 ASN A 73 -4.003 13.884 2.877 1.00 1.26 H new ATOM 0 HD22 ASN A 73 -5.034 13.134 1.654 1.00 1.26 H new ATOM 1093 N LEU A 74 -3.000 9.104 2.604 1.00 0.10 N ATOM 1094 CA LEU A 74 -1.956 8.424 3.345 1.00 0.09 C ATOM 1095 C LEU A 74 -0.970 9.459 3.901 1.00 0.13 C ATOM 1096 O LEU A 74 -1.254 10.656 3.848 1.00 0.17 O ATOM 1097 CB LEU A 74 -1.268 7.370 2.460 1.00 0.07 C ATOM 1098 CG LEU A 74 -2.147 6.190 2.014 1.00 0.08 C ATOM 1099 CD1 LEU A 74 -2.983 5.701 3.165 1.00 0.41 C ATOM 1100 CD2 LEU A 74 -3.042 6.557 0.836 1.00 0.42 C ATOM 0 H LEU A 74 -2.718 9.417 1.675 1.00 0.10 H new ATOM 0 HA LEU A 74 -2.388 7.888 4.190 1.00 0.09 H new ATOM 0 HB2 LEU A 74 -0.882 7.867 1.570 1.00 0.07 H new ATOM 0 HB3 LEU A 74 -0.409 6.974 3.002 1.00 0.07 H new ATOM 0 HG LEU A 74 -1.481 5.393 1.685 1.00 0.08 H new ATOM 0 HD11 LEU A 74 -3.601 4.865 2.837 1.00 0.41 H new ATOM 0 HD12 LEU A 74 -2.331 5.374 3.975 1.00 0.41 H new ATOM 0 HD13 LEU A 74 -3.623 6.509 3.519 1.00 0.41 H new ATOM 0 HD21 LEU A 74 -3.645 5.694 0.555 1.00 0.42 H new ATOM 0 HD22 LEU A 74 -3.697 7.381 1.120 1.00 0.42 H new ATOM 0 HD23 LEU A 74 -2.424 6.859 -0.010 1.00 0.42 H new ATOM 1112 N SER A 75 0.184 9.034 4.421 1.00 0.15 N ATOM 1113 CA SER A 75 1.000 9.948 5.220 1.00 0.22 C ATOM 1114 C SER A 75 2.495 9.843 4.893 1.00 0.15 C ATOM 1115 O SER A 75 2.913 8.943 4.168 1.00 0.12 O ATOM 1116 CB SER A 75 0.759 9.687 6.710 1.00 0.35 C ATOM 1117 OG SER A 75 1.252 10.750 7.506 1.00 0.98 O ATOM 0 H SER A 75 0.565 8.094 4.309 1.00 0.15 H new ATOM 0 HA SER A 75 0.695 10.964 4.969 1.00 0.22 H new ATOM 0 HB2 SER A 75 -0.308 9.559 6.891 1.00 0.35 H new ATOM 0 HB3 SER A 75 1.245 8.756 7.001 1.00 0.35 H new ATOM 0 HG SER A 75 1.083 10.556 8.452 1.00 0.98 H new ATOM 1123 N SER A 76 3.292 10.761 5.442 1.00 0.21 N ATOM 1124 CA SER A 76 4.722 10.852 5.132 1.00 0.22 C ATOM 1125 C SER A 76 5.470 9.569 5.501 1.00 0.18 C ATOM 1126 O SER A 76 6.153 8.970 4.669 1.00 0.23 O ATOM 1127 CB SER A 76 5.334 12.037 5.884 1.00 0.31 C ATOM 1128 OG SER A 76 4.537 13.202 5.737 1.00 1.32 O ATOM 0 H SER A 76 2.968 11.460 6.111 1.00 0.21 H new ATOM 0 HA SER A 76 4.821 10.996 4.056 1.00 0.22 H new ATOM 0 HB2 SER A 76 5.431 11.790 6.941 1.00 0.31 H new ATOM 0 HB3 SER A 76 6.339 12.230 5.508 1.00 0.31 H new ATOM 0 HG SER A 76 4.948 13.944 6.228 1.00 1.32 H new ATOM 1134 N THR A 77 5.297 9.127 6.739 1.00 0.15 N ATOM 1135 CA THR A 77 6.009 7.962 7.250 1.00 0.13 C ATOM 1136 C THR A 77 5.072 6.776 7.254 1.00 0.10 C ATOM 1137 O THR A 77 5.127 5.905 8.111 1.00 0.11 O ATOM 1138 CB THR A 77 6.561 8.213 8.662 1.00 0.18 C ATOM 1139 OG1 THR A 77 5.529 8.719 9.520 1.00 0.25 O ATOM 1140 CG2 THR A 77 7.709 9.203 8.603 1.00 0.21 C ATOM 0 H THR A 77 4.666 9.560 7.413 1.00 0.15 H new ATOM 0 HA THR A 77 6.861 7.760 6.601 1.00 0.13 H new ATOM 0 HB THR A 77 6.923 7.267 9.066 1.00 0.18 H new ATOM 0 HG1 THR A 77 5.895 8.872 10.416 1.00 0.25 H new ATOM 0 HG21 THR A 77 8.094 9.375 9.608 1.00 0.21 H new ATOM 0 HG22 THR A 77 8.504 8.802 7.974 1.00 0.21 H new ATOM 0 HG23 THR A 77 7.356 10.145 8.184 1.00 0.21 H new ATOM 1148 N LEU A 78 4.215 6.787 6.257 1.00 0.08 N ATOM 1149 CA LEU A 78 3.158 5.811 6.070 1.00 0.06 C ATOM 1150 C LEU A 78 3.676 4.374 6.213 1.00 0.05 C ATOM 1151 O LEU A 78 3.226 3.620 7.078 1.00 0.06 O ATOM 1152 CB LEU A 78 2.575 6.073 4.676 1.00 0.06 C ATOM 1153 CG LEU A 78 1.365 5.261 4.233 1.00 0.06 C ATOM 1154 CD1 LEU A 78 1.786 4.015 3.484 1.00 0.07 C ATOM 1155 CD2 LEU A 78 0.476 4.938 5.416 1.00 0.09 C ATOM 0 H LEU A 78 4.234 7.500 5.527 1.00 0.08 H new ATOM 0 HA LEU A 78 2.391 5.915 6.838 1.00 0.06 H new ATOM 0 HB2 LEU A 78 2.305 7.128 4.622 1.00 0.06 H new ATOM 0 HB3 LEU A 78 3.369 5.909 3.948 1.00 0.06 H new ATOM 0 HG LEU A 78 0.781 5.866 3.539 1.00 0.06 H new ATOM 0 HD11 LEU A 78 0.901 3.456 3.181 1.00 0.07 H new ATOM 0 HD12 LEU A 78 2.357 4.298 2.600 1.00 0.07 H new ATOM 0 HD13 LEU A 78 2.404 3.393 4.131 1.00 0.07 H new ATOM 0 HD21 LEU A 78 -0.383 4.358 5.078 1.00 0.09 H new ATOM 0 HD22 LEU A 78 1.040 4.359 6.148 1.00 0.09 H new ATOM 0 HD23 LEU A 78 0.130 5.864 5.875 1.00 0.09 H new ATOM 1167 N ILE A 79 4.626 4.016 5.371 1.00 0.05 N ATOM 1168 CA ILE A 79 5.184 2.664 5.354 1.00 0.05 C ATOM 1169 C ILE A 79 6.197 2.428 6.468 1.00 0.06 C ATOM 1170 O ILE A 79 6.876 1.402 6.496 1.00 0.07 O ATOM 1171 CB ILE A 79 5.856 2.401 4.005 1.00 0.04 C ATOM 1172 CG1 ILE A 79 7.034 3.338 3.791 1.00 0.04 C ATOM 1173 CG2 ILE A 79 4.873 2.575 2.871 1.00 0.04 C ATOM 1174 CD1 ILE A 79 7.518 3.348 2.366 1.00 0.05 C ATOM 0 H ILE A 79 5.036 4.645 4.680 1.00 0.05 H new ATOM 0 HA ILE A 79 4.353 1.977 5.514 1.00 0.05 H new ATOM 0 HB ILE A 79 6.215 1.372 4.016 1.00 0.04 H new ATOM 0 HG12 ILE A 79 6.746 4.349 4.079 1.00 0.04 H new ATOM 0 HG13 ILE A 79 7.853 3.041 4.446 1.00 0.04 H new ATOM 0 HG21 ILE A 79 5.374 2.383 1.922 1.00 0.04 H new ATOM 0 HG22 ILE A 79 4.048 1.874 2.994 1.00 0.04 H new ATOM 0 HG23 ILE A 79 4.487 3.594 2.877 1.00 0.04 H new ATOM 0 HD11 ILE A 79 8.360 4.034 2.272 1.00 0.05 H new ATOM 0 HD12 ILE A 79 7.835 2.344 2.082 1.00 0.05 H new ATOM 0 HD13 ILE A 79 6.711 3.673 1.710 1.00 0.05 H new ATOM 1186 N PHE A 80 6.303 3.374 7.375 1.00 0.08 N ATOM 1187 CA PHE A 80 7.160 3.221 8.532 1.00 0.10 C ATOM 1188 C PHE A 80 6.303 3.271 9.780 1.00 0.12 C ATOM 1189 O PHE A 80 6.744 2.962 10.886 1.00 0.19 O ATOM 1190 CB PHE A 80 8.237 4.301 8.532 1.00 0.11 C ATOM 1191 CG PHE A 80 9.121 4.222 7.320 1.00 0.11 C ATOM 1192 CD1 PHE A 80 9.402 5.353 6.575 1.00 0.12 C ATOM 1193 CD2 PHE A 80 9.647 3.003 6.911 1.00 0.12 C ATOM 1194 CE1 PHE A 80 10.191 5.274 5.445 1.00 0.14 C ATOM 1195 CE2 PHE A 80 10.438 2.916 5.783 1.00 0.14 C ATOM 1196 CZ PHE A 80 10.711 4.054 5.048 1.00 0.14 C ATOM 0 H PHE A 80 5.804 4.262 7.334 1.00 0.08 H new ATOM 0 HA PHE A 80 7.673 2.260 8.504 1.00 0.10 H new ATOM 0 HB2 PHE A 80 7.765 5.283 8.571 1.00 0.11 H new ATOM 0 HB3 PHE A 80 8.846 4.204 9.431 1.00 0.11 H new ATOM 0 HD1 PHE A 80 9.000 6.308 6.880 1.00 0.12 H new ATOM 0 HD2 PHE A 80 9.434 2.112 7.483 1.00 0.12 H new ATOM 0 HE1 PHE A 80 10.403 6.164 4.871 1.00 0.14 H new ATOM 0 HE2 PHE A 80 10.842 1.962 5.476 1.00 0.14 H new ATOM 0 HZ PHE A 80 11.329 3.992 4.165 1.00 0.14 H new ATOM 1206 N ASP A 81 5.057 3.667 9.565 1.00 0.11 N ATOM 1207 CA ASP A 81 4.026 3.576 10.572 1.00 0.13 C ATOM 1208 C ASP A 81 3.455 2.182 10.499 1.00 0.10 C ATOM 1209 O ASP A 81 3.135 1.545 11.501 1.00 0.12 O ATOM 1210 CB ASP A 81 2.914 4.578 10.285 1.00 0.18 C ATOM 1211 CG ASP A 81 2.354 5.203 11.545 1.00 0.55 C ATOM 1212 OD1 ASP A 81 1.360 4.674 12.090 1.00 0.89 O ATOM 1213 OD2 ASP A 81 2.894 6.237 11.983 1.00 0.82 O ATOM 0 H ASP A 81 4.738 4.062 8.680 1.00 0.11 H new ATOM 0 HA ASP A 81 4.442 3.791 11.557 1.00 0.13 H new ATOM 0 HB2 ASP A 81 3.297 5.363 9.634 1.00 0.18 H new ATOM 0 HB3 ASP A 81 2.111 4.078 9.744 1.00 0.18 H new ATOM 1218 N HIS A 82 3.333 1.732 9.262 1.00 0.06 N ATOM 1219 CA HIS A 82 2.832 0.426 8.937 1.00 0.05 C ATOM 1220 C HIS A 82 3.920 -0.295 8.173 1.00 0.05 C ATOM 1221 O HIS A 82 4.188 0.016 7.016 1.00 0.05 O ATOM 1222 CB HIS A 82 1.555 0.568 8.113 1.00 0.05 C ATOM 1223 CG HIS A 82 0.626 1.581 8.701 1.00 0.07 C ATOM 1224 ND1 HIS A 82 -0.219 1.310 9.752 1.00 0.10 N ATOM 1225 CD2 HIS A 82 0.493 2.902 8.445 1.00 0.09 C ATOM 1226 CE1 HIS A 82 -0.826 2.420 10.122 1.00 0.12 C ATOM 1227 NE2 HIS A 82 -0.412 3.406 9.345 1.00 0.11 N ATOM 0 H HIS A 82 3.588 2.285 8.443 1.00 0.06 H new ATOM 0 HA HIS A 82 2.580 -0.147 9.829 1.00 0.05 H new ATOM 0 HB2 HIS A 82 1.810 0.857 7.094 1.00 0.05 H new ATOM 0 HB3 HIS A 82 1.051 -0.397 8.054 1.00 0.05 H new ATOM 0 HD2 HIS A 82 1.005 3.458 7.674 1.00 0.09 H new ATOM 0 HE1 HIS A 82 -1.542 2.509 10.926 1.00 0.12 H new ATOM 0 HE2 HIS A 82 -0.714 4.378 9.404 1.00 0.11 H new ATOM 1236 N PRO A 83 4.558 -1.253 8.832 1.00 0.05 N ATOM 1237 CA PRO A 83 5.850 -1.802 8.410 1.00 0.06 C ATOM 1238 C PRO A 83 5.850 -2.413 7.019 1.00 0.05 C ATOM 1239 O PRO A 83 6.764 -2.177 6.232 1.00 0.06 O ATOM 1240 CB PRO A 83 6.140 -2.885 9.458 1.00 0.08 C ATOM 1241 CG PRO A 83 4.811 -3.198 10.063 1.00 0.09 C ATOM 1242 CD PRO A 83 4.054 -1.906 10.047 1.00 0.06 C ATOM 0 HA PRO A 83 6.597 -1.011 8.350 1.00 0.06 H new ATOM 0 HB2 PRO A 83 6.584 -3.769 9.000 1.00 0.08 H new ATOM 0 HB3 PRO A 83 6.843 -2.528 10.211 1.00 0.08 H new ATOM 0 HG2 PRO A 83 4.290 -3.966 9.491 1.00 0.09 H new ATOM 0 HG3 PRO A 83 4.921 -3.577 11.079 1.00 0.09 H new ATOM 0 HD2 PRO A 83 2.977 -2.068 10.003 1.00 0.06 H new ATOM 0 HD3 PRO A 83 4.250 -1.310 10.938 1.00 0.06 H new ATOM 1250 N THR A 84 4.837 -3.190 6.715 1.00 0.04 N ATOM 1251 CA THR A 84 4.838 -3.968 5.509 1.00 0.04 C ATOM 1252 C THR A 84 3.706 -3.548 4.609 1.00 0.03 C ATOM 1253 O THR A 84 2.749 -2.926 5.061 1.00 0.03 O ATOM 1254 CB THR A 84 4.703 -5.458 5.845 1.00 0.06 C ATOM 1255 OG1 THR A 84 3.445 -5.696 6.489 1.00 0.07 O ATOM 1256 CG2 THR A 84 5.831 -5.907 6.762 1.00 0.07 C ATOM 0 H THR A 84 4.002 -3.297 7.291 1.00 0.04 H new ATOM 0 HA THR A 84 5.782 -3.799 4.990 1.00 0.04 H new ATOM 0 HB THR A 84 4.757 -6.027 4.917 1.00 0.06 H new ATOM 0 HG1 THR A 84 3.473 -6.559 6.952 1.00 0.07 H new ATOM 0 HG21 THR A 84 5.716 -6.967 6.988 1.00 0.07 H new ATOM 0 HG22 THR A 84 6.789 -5.743 6.268 1.00 0.07 H new ATOM 0 HG23 THR A 84 5.797 -5.333 7.688 1.00 0.07 H new ATOM 1264 N PRO A 85 3.801 -3.872 3.315 1.00 0.04 N ATOM 1265 CA PRO A 85 2.707 -3.663 2.376 1.00 0.03 C ATOM 1266 C PRO A 85 1.464 -4.395 2.839 1.00 0.04 C ATOM 1267 O PRO A 85 0.352 -4.122 2.405 1.00 0.04 O ATOM 1268 CB PRO A 85 3.226 -4.259 1.065 1.00 0.04 C ATOM 1269 CG PRO A 85 4.709 -4.297 1.204 1.00 0.05 C ATOM 1270 CD PRO A 85 4.989 -4.451 2.671 1.00 0.04 C ATOM 0 HA PRO A 85 2.429 -2.614 2.279 1.00 0.03 H new ATOM 0 HB2 PRO A 85 2.822 -5.258 0.901 1.00 0.04 H new ATOM 0 HB3 PRO A 85 2.927 -3.650 0.212 1.00 0.04 H new ATOM 0 HG2 PRO A 85 5.132 -5.127 0.638 1.00 0.05 H new ATOM 0 HG3 PRO A 85 5.160 -3.384 0.816 1.00 0.05 H new ATOM 0 HD2 PRO A 85 5.123 -5.497 2.945 1.00 0.04 H new ATOM 0 HD3 PRO A 85 5.899 -3.926 2.962 1.00 0.04 H new ATOM 1278 N HIS A 86 1.680 -5.314 3.748 1.00 0.04 N ATOM 1279 CA HIS A 86 0.600 -6.029 4.389 1.00 0.04 C ATOM 1280 C HIS A 86 -0.071 -5.103 5.392 1.00 0.04 C ATOM 1281 O HIS A 86 -1.286 -4.944 5.391 1.00 0.06 O ATOM 1282 CB HIS A 86 1.160 -7.287 5.063 1.00 0.06 C ATOM 1283 CG HIS A 86 0.377 -7.786 6.242 1.00 0.10 C ATOM 1284 ND1 HIS A 86 -0.426 -8.903 6.206 1.00 0.15 N ATOM 1285 CD2 HIS A 86 0.309 -7.314 7.508 1.00 0.11 C ATOM 1286 CE1 HIS A 86 -0.955 -9.097 7.401 1.00 0.18 C ATOM 1287 NE2 HIS A 86 -0.522 -8.148 8.210 1.00 0.16 N ATOM 0 H HIS A 86 2.610 -5.589 4.066 1.00 0.04 H new ATOM 0 HA HIS A 86 -0.147 -6.344 3.660 1.00 0.04 H new ATOM 0 HB2 HIS A 86 1.214 -8.083 4.321 1.00 0.06 H new ATOM 0 HB3 HIS A 86 2.181 -7.082 5.386 1.00 0.06 H new ATOM 0 HD2 HIS A 86 0.816 -6.442 7.894 1.00 0.11 H new ATOM 0 HE1 HIS A 86 -1.628 -9.897 7.671 1.00 0.18 H new ATOM 0 HE2 HIS A 86 -0.766 -8.051 9.196 1.00 0.16 H new ATOM 1296 N ALA A 87 0.760 -4.461 6.205 1.00 0.03 N ATOM 1297 CA ALA A 87 0.295 -3.569 7.260 1.00 0.03 C ATOM 1298 C ALA A 87 -0.237 -2.285 6.670 1.00 0.03 C ATOM 1299 O ALA A 87 -1.023 -1.563 7.280 1.00 0.06 O ATOM 1300 CB ALA A 87 1.431 -3.253 8.214 1.00 0.04 C ATOM 0 H ALA A 87 1.775 -4.544 6.151 1.00 0.03 H new ATOM 0 HA ALA A 87 -0.506 -4.069 7.804 1.00 0.03 H new ATOM 0 HB1 ALA A 87 1.073 -2.586 8.998 1.00 0.04 H new ATOM 0 HB2 ALA A 87 1.797 -4.177 8.662 1.00 0.04 H new ATOM 0 HB3 ALA A 87 2.241 -2.769 7.668 1.00 0.04 H new ATOM 1306 N VAL A 88 0.215 -2.013 5.476 1.00 0.02 N ATOM 1307 CA VAL A 88 -0.160 -0.816 4.772 1.00 0.03 C ATOM 1308 C VAL A 88 -1.448 -1.030 4.014 1.00 0.03 C ATOM 1309 O VAL A 88 -2.333 -0.182 4.032 1.00 0.04 O ATOM 1310 CB VAL A 88 0.943 -0.397 3.801 1.00 0.03 C ATOM 1311 CG1 VAL A 88 0.458 0.693 2.874 1.00 0.04 C ATOM 1312 CG2 VAL A 88 2.184 0.041 4.555 1.00 0.03 C ATOM 0 H VAL A 88 0.856 -2.617 4.962 1.00 0.02 H new ATOM 0 HA VAL A 88 -0.307 -0.024 5.506 1.00 0.03 H new ATOM 0 HB VAL A 88 1.207 -1.261 3.192 1.00 0.03 H new ATOM 0 HG11 VAL A 88 1.261 0.975 2.192 1.00 0.04 H new ATOM 0 HG12 VAL A 88 -0.395 0.330 2.300 1.00 0.04 H new ATOM 0 HG13 VAL A 88 0.158 1.562 3.460 1.00 0.04 H new ATOM 0 HG21 VAL A 88 2.957 0.335 3.845 1.00 0.03 H new ATOM 0 HG22 VAL A 88 1.940 0.888 5.197 1.00 0.03 H new ATOM 0 HG23 VAL A 88 2.549 -0.784 5.166 1.00 0.03 H new ATOM 1322 N ALA A 89 -1.553 -2.167 3.356 1.00 0.03 N ATOM 1323 CA ALA A 89 -2.759 -2.496 2.633 1.00 0.04 C ATOM 1324 C ALA A 89 -3.947 -2.556 3.571 1.00 0.04 C ATOM 1325 O ALA A 89 -5.010 -2.055 3.236 1.00 0.06 O ATOM 1326 CB ALA A 89 -2.609 -3.802 1.889 1.00 0.04 C ATOM 0 H ALA A 89 -0.820 -2.874 3.309 1.00 0.03 H new ATOM 0 HA ALA A 89 -2.934 -1.707 1.901 1.00 0.04 H new ATOM 0 HB1 ALA A 89 -3.532 -4.024 1.354 1.00 0.04 H new ATOM 0 HB2 ALA A 89 -1.787 -3.723 1.177 1.00 0.04 H new ATOM 0 HB3 ALA A 89 -2.399 -4.603 2.598 1.00 0.04 H new ATOM 1332 N GLU A 90 -3.769 -3.135 4.759 1.00 0.04 N ATOM 1333 CA GLU A 90 -4.857 -3.177 5.726 1.00 0.05 C ATOM 1334 C GLU A 90 -5.089 -1.783 6.290 1.00 0.05 C ATOM 1335 O GLU A 90 -6.191 -1.435 6.711 1.00 0.07 O ATOM 1336 CB GLU A 90 -4.549 -4.171 6.843 1.00 0.08 C ATOM 1337 CG GLU A 90 -3.184 -3.967 7.461 1.00 0.11 C ATOM 1338 CD GLU A 90 -2.883 -4.950 8.570 1.00 0.21 C ATOM 1339 OE1 GLU A 90 -2.877 -4.541 9.748 1.00 0.34 O ATOM 1340 OE2 GLU A 90 -2.663 -6.141 8.272 1.00 0.30 O ATOM 0 H GLU A 90 -2.900 -3.572 5.067 1.00 0.04 H new ATOM 0 HA GLU A 90 -5.766 -3.512 5.226 1.00 0.05 H new ATOM 0 HB2 GLU A 90 -5.309 -4.083 7.619 1.00 0.08 H new ATOM 0 HB3 GLU A 90 -4.614 -5.184 6.447 1.00 0.08 H new ATOM 0 HG2 GLU A 90 -2.423 -4.059 6.686 1.00 0.11 H new ATOM 0 HG3 GLU A 90 -3.118 -2.953 7.854 1.00 0.11 H new ATOM 1347 N HIS A 91 -4.034 -0.982 6.278 1.00 0.05 N ATOM 1348 CA HIS A 91 -4.124 0.408 6.654 1.00 0.05 C ATOM 1349 C HIS A 91 -4.951 1.180 5.632 1.00 0.05 C ATOM 1350 O HIS A 91 -5.538 2.217 5.939 1.00 0.06 O ATOM 1351 CB HIS A 91 -2.729 1.016 6.785 1.00 0.05 C ATOM 1352 CG HIS A 91 -2.754 2.500 6.902 1.00 0.06 C ATOM 1353 ND1 HIS A 91 -3.133 3.165 8.046 1.00 0.08 N ATOM 1354 CD2 HIS A 91 -2.481 3.446 5.986 1.00 0.07 C ATOM 1355 CE1 HIS A 91 -3.090 4.464 7.827 1.00 0.10 C ATOM 1356 NE2 HIS A 91 -2.694 4.664 6.584 1.00 0.09 N ATOM 0 H HIS A 91 -3.098 -1.282 6.007 1.00 0.05 H new ATOM 0 HA HIS A 91 -4.620 0.476 7.622 1.00 0.05 H new ATOM 0 HB2 HIS A 91 -2.235 0.596 7.661 1.00 0.05 H new ATOM 0 HB3 HIS A 91 -2.132 0.735 5.917 1.00 0.05 H new ATOM 0 HD2 HIS A 91 -2.155 3.279 4.970 1.00 0.07 H new ATOM 0 HE1 HIS A 91 -3.337 5.234 8.543 1.00 0.10 H new ATOM 0 HE2 HIS A 91 -2.567 5.574 6.140 1.00 0.09 H new ATOM 1365 N LEU A 92 -4.985 0.675 4.412 1.00 0.05 N ATOM 1366 CA LEU A 92 -5.756 1.295 3.352 1.00 0.06 C ATOM 1367 C LEU A 92 -7.235 0.989 3.524 1.00 0.08 C ATOM 1368 O LEU A 92 -8.070 1.595 2.875 1.00 0.12 O ATOM 1369 CB LEU A 92 -5.224 0.852 1.984 1.00 0.07 C ATOM 1370 CG LEU A 92 -4.146 1.771 1.388 1.00 0.07 C ATOM 1371 CD1 LEU A 92 -3.197 2.294 2.459 1.00 0.07 C ATOM 1372 CD2 LEU A 92 -3.354 1.037 0.328 1.00 0.09 C ATOM 0 H LEU A 92 -4.484 -0.168 4.131 1.00 0.05 H new ATOM 0 HA LEU A 92 -5.645 2.378 3.409 1.00 0.06 H new ATOM 0 HB2 LEU A 92 -4.814 -0.154 2.077 1.00 0.07 H new ATOM 0 HB3 LEU A 92 -6.059 0.793 1.286 1.00 0.07 H new ATOM 0 HG LEU A 92 -4.658 2.622 0.939 1.00 0.07 H new ATOM 0 HD11 LEU A 92 -2.449 2.940 1.999 1.00 0.07 H new ATOM 0 HD12 LEU A 92 -3.761 2.862 3.199 1.00 0.07 H new ATOM 0 HD13 LEU A 92 -2.701 1.455 2.947 1.00 0.07 H new ATOM 0 HD21 LEU A 92 -2.595 1.702 -0.084 1.00 0.09 H new ATOM 0 HD22 LEU A 92 -2.872 0.166 0.772 1.00 0.09 H new ATOM 0 HD23 LEU A 92 -4.024 0.714 -0.468 1.00 0.09 H new ATOM 1384 N LEU A 93 -7.534 0.080 4.448 1.00 0.08 N ATOM 1385 CA LEU A 93 -8.916 -0.260 4.800 1.00 0.10 C ATOM 1386 C LEU A 93 -9.427 0.755 5.792 1.00 0.11 C ATOM 1387 O LEU A 93 -10.611 1.078 5.846 1.00 0.13 O ATOM 1388 CB LEU A 93 -9.011 -1.641 5.439 1.00 0.12 C ATOM 1389 CG LEU A 93 -8.905 -2.850 4.511 1.00 0.13 C ATOM 1390 CD1 LEU A 93 -7.845 -2.642 3.446 1.00 0.44 C ATOM 1391 CD2 LEU A 93 -8.575 -4.076 5.335 1.00 0.42 C ATOM 0 H LEU A 93 -6.832 -0.441 4.973 1.00 0.08 H new ATOM 0 HA LEU A 93 -9.508 -0.259 3.885 1.00 0.10 H new ATOM 0 HB2 LEU A 93 -8.224 -1.721 6.189 1.00 0.12 H new ATOM 0 HB3 LEU A 93 -9.962 -1.704 5.968 1.00 0.12 H new ATOM 0 HG LEU A 93 -9.861 -2.984 4.004 1.00 0.13 H new ATOM 0 HD11 LEU A 93 -7.797 -3.521 2.804 1.00 0.44 H new ATOM 0 HD12 LEU A 93 -8.099 -1.768 2.846 1.00 0.44 H new ATOM 0 HD13 LEU A 93 -6.877 -2.487 3.922 1.00 0.44 H new ATOM 0 HD21 LEU A 93 -8.497 -4.944 4.681 1.00 0.42 H new ATOM 0 HD22 LEU A 93 -7.626 -3.924 5.850 1.00 0.42 H new ATOM 0 HD23 LEU A 93 -9.363 -4.244 6.069 1.00 0.42 H new ATOM 1403 N GLU A 94 -8.489 1.253 6.574 1.00 0.11 N ATOM 1404 CA GLU A 94 -8.751 2.270 7.573 1.00 0.13 C ATOM 1405 C GLU A 94 -9.318 3.518 6.918 1.00 0.14 C ATOM 1406 O GLU A 94 -10.061 4.284 7.529 1.00 0.17 O ATOM 1407 CB GLU A 94 -7.443 2.606 8.279 1.00 0.15 C ATOM 1408 CG GLU A 94 -6.913 1.489 9.163 1.00 0.26 C ATOM 1409 CD GLU A 94 -7.894 1.083 10.238 1.00 0.44 C ATOM 1410 OE1 GLU A 94 -8.612 0.082 10.049 1.00 0.59 O ATOM 1411 OE2 GLU A 94 -7.950 1.765 11.279 1.00 0.64 O ATOM 0 H GLU A 94 -7.513 0.959 6.533 1.00 0.11 H new ATOM 0 HA GLU A 94 -9.480 1.897 8.292 1.00 0.13 H new ATOM 0 HB2 GLU A 94 -6.690 2.851 7.530 1.00 0.15 H new ATOM 0 HB3 GLU A 94 -7.589 3.499 8.887 1.00 0.15 H new ATOM 0 HG2 GLU A 94 -6.678 0.622 8.545 1.00 0.26 H new ATOM 0 HG3 GLU A 94 -5.982 1.811 9.629 1.00 0.26 H new ATOM 1418 N GLN A 95 -8.946 3.711 5.667 1.00 0.12 N ATOM 1419 CA GLN A 95 -9.348 4.871 4.902 1.00 0.14 C ATOM 1420 C GLN A 95 -10.732 4.657 4.294 1.00 0.15 C ATOM 1421 O GLN A 95 -11.418 5.603 3.908 1.00 0.16 O ATOM 1422 CB GLN A 95 -8.319 5.063 3.797 1.00 0.13 C ATOM 1423 CG GLN A 95 -6.900 4.771 4.252 1.00 0.11 C ATOM 1424 CD GLN A 95 -6.373 5.803 5.219 1.00 0.14 C ATOM 1425 OE1 GLN A 95 -6.700 6.983 5.132 1.00 0.18 O ATOM 1426 NE2 GLN A 95 -5.585 5.350 6.171 1.00 0.13 N ATOM 0 H GLN A 95 -8.352 3.061 5.151 1.00 0.12 H new ATOM 0 HA GLN A 95 -9.399 5.751 5.544 1.00 0.14 H new ATOM 0 HB2 GLN A 95 -8.568 4.412 2.959 1.00 0.13 H new ATOM 0 HB3 GLN A 95 -8.374 6.088 3.431 1.00 0.13 H new ATOM 0 HG2 GLN A 95 -6.869 3.789 4.723 1.00 0.11 H new ATOM 0 HG3 GLN A 95 -6.246 4.728 3.381 1.00 0.11 H new ATOM 0 HE21 GLN A 95 -5.340 4.360 6.203 1.00 0.13 H new ATOM 0 HE22 GLN A 95 -5.219 5.989 6.877 1.00 0.13 H new ATOM 1435 N ILE A 96 -11.125 3.397 4.229 1.00 0.16 N ATOM 1436 CA ILE A 96 -12.317 2.975 3.526 1.00 0.19 C ATOM 1437 C ILE A 96 -13.591 3.230 4.328 1.00 0.24 C ATOM 1438 O ILE A 96 -13.637 3.043 5.546 1.00 0.25 O ATOM 1439 CB ILE A 96 -12.156 1.491 3.176 1.00 0.17 C ATOM 1440 CG1 ILE A 96 -10.847 1.337 2.429 1.00 0.15 C ATOM 1441 CG2 ILE A 96 -13.302 0.950 2.352 1.00 0.19 C ATOM 1442 CD1 ILE A 96 -10.819 2.033 1.082 1.00 0.19 C ATOM 0 H ILE A 96 -10.616 2.631 4.670 1.00 0.16 H new ATOM 0 HA ILE A 96 -12.427 3.566 2.617 1.00 0.19 H new ATOM 0 HB ILE A 96 -12.157 0.912 4.099 1.00 0.17 H new ATOM 0 HG12 ILE A 96 -10.040 1.731 3.047 1.00 0.15 H new ATOM 0 HG13 ILE A 96 -10.647 0.276 2.282 1.00 0.15 H new ATOM 0 HG21 ILE A 96 -13.129 -0.105 2.137 1.00 0.19 H new ATOM 0 HG22 ILE A 96 -14.233 1.059 2.908 1.00 0.19 H new ATOM 0 HG23 ILE A 96 -13.371 1.505 1.416 1.00 0.19 H new ATOM 0 HD11 ILE A 96 -9.849 1.875 0.611 1.00 0.19 H new ATOM 0 HD12 ILE A 96 -11.603 1.623 0.444 1.00 0.19 H new ATOM 0 HD13 ILE A 96 -10.986 3.101 1.221 1.00 0.19 H new ATOM 1454 N PRO A 97 -14.633 3.677 3.619 1.00 0.27 N ATOM 1455 CA PRO A 97 -15.906 4.116 4.201 1.00 0.33 C ATOM 1456 C PRO A 97 -16.829 2.972 4.632 1.00 0.35 C ATOM 1457 O PRO A 97 -17.715 2.560 3.883 1.00 0.36 O ATOM 1458 CB PRO A 97 -16.539 4.883 3.045 1.00 0.36 C ATOM 1459 CG PRO A 97 -16.052 4.161 1.848 1.00 0.33 C ATOM 1460 CD PRO A 97 -14.638 3.801 2.155 1.00 0.28 C ATOM 0 HA PRO A 97 -15.749 4.686 5.117 1.00 0.33 H new ATOM 0 HB2 PRO A 97 -17.627 4.874 3.105 1.00 0.36 H new ATOM 0 HB3 PRO A 97 -16.229 5.928 3.038 1.00 0.36 H new ATOM 0 HG2 PRO A 97 -16.651 3.271 1.654 1.00 0.33 H new ATOM 0 HG3 PRO A 97 -16.114 4.787 0.958 1.00 0.33 H new ATOM 0 HD2 PRO A 97 -14.346 2.869 1.671 1.00 0.28 H new ATOM 0 HD3 PRO A 97 -13.944 4.569 1.814 1.00 0.28 H new ATOM 1468 N GLY A 98 -16.624 2.461 5.834 1.00 0.36 N ATOM 1469 CA GLY A 98 -17.537 1.471 6.393 1.00 0.39 C ATOM 1470 C GLY A 98 -17.306 0.066 5.866 1.00 0.38 C ATOM 1471 O GLY A 98 -17.093 -0.864 6.641 1.00 0.42 O ATOM 0 H GLY A 98 -15.842 2.710 6.439 1.00 0.36 H new ATOM 0 HA2 GLY A 98 -17.433 1.465 7.478 1.00 0.39 H new ATOM 0 HA3 GLY A 98 -18.562 1.769 6.173 1.00 0.39 H new ATOM 1475 N ILE A 99 -17.368 -0.082 4.549 1.00 0.34 N ATOM 1476 CA ILE A 99 -17.132 -1.365 3.884 1.00 0.34 C ATOM 1477 C ILE A 99 -15.786 -1.962 4.274 1.00 0.37 C ATOM 1478 O ILE A 99 -15.620 -3.181 4.306 1.00 0.59 O ATOM 1479 CB ILE A 99 -17.166 -1.210 2.350 1.00 0.32 C ATOM 1480 CG1 ILE A 99 -16.695 0.191 1.962 1.00 0.39 C ATOM 1481 CG2 ILE A 99 -18.562 -1.486 1.812 1.00 0.34 C ATOM 1482 CD1 ILE A 99 -15.943 0.253 0.656 1.00 0.29 C ATOM 0 H ILE A 99 -17.583 0.682 3.908 1.00 0.34 H new ATOM 0 HA ILE A 99 -17.931 -2.032 4.208 1.00 0.34 H new ATOM 0 HB ILE A 99 -16.490 -1.940 1.905 1.00 0.32 H new ATOM 0 HG12 ILE A 99 -17.562 0.849 1.900 1.00 0.39 H new ATOM 0 HG13 ILE A 99 -16.056 0.579 2.755 1.00 0.39 H new ATOM 0 HG21 ILE A 99 -18.564 -1.371 0.728 1.00 0.34 H new ATOM 0 HG22 ILE A 99 -18.857 -2.503 2.069 1.00 0.34 H new ATOM 0 HG23 ILE A 99 -19.268 -0.782 2.252 1.00 0.34 H new ATOM 0 HD11 ILE A 99 -15.645 1.282 0.456 1.00 0.29 H new ATOM 0 HD12 ILE A 99 -15.055 -0.376 0.717 1.00 0.29 H new ATOM 0 HD13 ILE A 99 -16.585 -0.102 -0.150 1.00 0.29 H new ATOM 1494 N GLY A 100 -14.828 -1.096 4.559 1.00 0.26 N ATOM 1495 CA GLY A 100 -13.511 -1.539 4.937 1.00 0.28 C ATOM 1496 C GLY A 100 -13.211 -1.190 6.377 1.00 0.56 C ATOM 1497 O GLY A 100 -13.768 -0.185 6.867 1.00 1.33 O ATOM 1498 OXT GLY A 100 -12.448 -1.924 7.037 1.00 1.31 O ATOM 0 H GLY A 100 -14.945 -0.083 4.534 1.00 0.26 H new ATOM 0 HA2 GLY A 100 -13.433 -2.617 4.797 1.00 0.28 H new ATOM 0 HA3 GLY A 100 -12.768 -1.078 4.286 1.00 0.28 H new TER 1502 GLY A 100