USER MOD reduce.3.24.130724 H: found=0, std=0, add=754, rem=0, adj=29 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 :FLIP no HD1:sc= -1.19 F(o=-5.5!,f=-4.2) USER MOD Set 1.2: A 91 HIS : no HD1:sc= -3.05! K(o=-4.2!,f=-5.1) USER MOD Set 1.3: A 95 GLN : amide:sc= 0.00861 X(o=-4.2,f=-4.6) USER MOD Set 2.1: A 45 THR OG1 : rot -110:sc= 0.885 USER MOD Set 2.2: A 46 HIS : no HD1:sc= -0.0661 X(o=0.82,f=0.92) USER MOD Single : A 1 GLY N :NH3+ 154:sc= 0.00209 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.0424 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0126 USER MOD Single : A 8 THR OG1 : rot -170:sc= 0 USER MOD Single : A 9 SER OG : rot 90:sc= 1.08 USER MOD Single : A 10 LYS NZ :NH3+ 141:sc= -2.54 (180deg=-3.47!) 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= -3.2! C(o=-3.2!,f=-11!) USER MOD Single : A 23 THR OG1 : rot -40:sc= -0.327! USER MOD Single : A 25 LYS NZ :NH3+ -124:sc= 0 (180deg=-0.104) USER MOD Single : A 30 GLN : amide:sc= -2.05! C(o=-2!,f=-4.6!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= -0.0132 USER MOD Single : A 40 THR OG1 : rot 16:sc= 0.874 USER MOD Single : A 42 SER OG : rot 180:sc= 0 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= 0.0193 USER MOD Single : A 58 THR OG1 : rot -74:sc= -2.07! USER MOD Single : A 65 HIS :FLIP no HD1:sc= -1.65 F(o=-2.9,f=-1.7) USER MOD Single : A 67 GLN :FLIP amide:sc= -3.47! C(o=-5.4!,f=-3.5!) USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot -73:sc= 1.56 USER MOD Single : A 73 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 75 SER OG : rot 180:sc=-0.00558 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 -160:sc= -0.819 USER MOD Single : A 86 HIS : no HD1:sc= -0.829 X(o=-0.83,f=-0.76) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.831 14.675 -2.650 1.00 4.26 N ATOM 2 CA GLY A 1 -6.511 14.002 -3.782 1.00 3.40 C ATOM 3 C GLY A 1 -7.952 13.671 -3.458 1.00 2.51 C ATOM 4 O GLY A 1 -8.266 13.275 -2.336 1.00 2.92 O ATOM 0 H1 GLY A 1 -4.808 14.497 -2.705 1.00 4.26 H new ATOM 0 H2 GLY A 1 -6.008 15.699 -2.698 1.00 4.26 H new ATOM 0 H3 GLY A 1 -6.200 14.302 -1.752 1.00 4.26 H new ATOM 0 HA2 GLY A 1 -6.475 14.645 -4.661 1.00 3.40 H new ATOM 0 HA3 GLY A 1 -5.976 13.086 -4.035 1.00 3.40 H new ATOM 10 N SER A 2 -8.830 13.839 -4.432 1.00 1.84 N ATOM 11 CA SER A 2 -10.242 13.558 -4.241 1.00 1.44 C ATOM 12 C SER A 2 -10.703 12.505 -5.240 1.00 1.14 C ATOM 13 O SER A 2 -10.949 12.801 -6.411 1.00 1.80 O ATOM 14 CB SER A 2 -11.056 14.845 -4.395 1.00 1.89 C ATOM 15 OG SER A 2 -10.625 15.830 -3.468 1.00 2.47 O ATOM 0 H SER A 2 -8.588 14.170 -5.366 1.00 1.84 H new ATOM 0 HA SER A 2 -10.398 13.169 -3.235 1.00 1.44 H new ATOM 0 HB2 SER A 2 -10.953 15.226 -5.411 1.00 1.89 H new ATOM 0 HB3 SER A 2 -12.114 14.632 -4.240 1.00 1.89 H new ATOM 0 HG SER A 2 -11.157 16.645 -3.585 1.00 2.47 H new ATOM 21 N THR A 3 -10.794 11.267 -4.778 1.00 0.93 N ATOM 22 CA THR A 3 -11.169 10.157 -5.635 1.00 0.78 C ATOM 23 C THR A 3 -11.848 9.049 -4.823 1.00 0.84 C ATOM 24 O THR A 3 -13.072 9.036 -4.698 1.00 1.82 O ATOM 25 CB THR A 3 -9.934 9.593 -6.371 1.00 0.67 C ATOM 26 OG1 THR A 3 -9.337 10.613 -7.184 1.00 0.74 O ATOM 27 CG2 THR A 3 -10.302 8.399 -7.235 1.00 0.97 C ATOM 0 H THR A 3 -10.612 11.007 -3.809 1.00 0.93 H new ATOM 0 HA THR A 3 -11.877 10.529 -6.376 1.00 0.78 H new ATOM 0 HB THR A 3 -9.219 9.261 -5.618 1.00 0.67 H new ATOM 0 HG1 THR A 3 -8.554 10.247 -7.646 1.00 0.74 H new ATOM 0 HG21 THR A 3 -9.410 8.026 -7.739 1.00 0.97 H new ATOM 0 HG22 THR A 3 -10.721 7.612 -6.608 1.00 0.97 H new ATOM 0 HG23 THR A 3 -11.039 8.701 -7.979 1.00 0.97 H new ATOM 35 N ALA A 4 -11.039 8.145 -4.266 1.00 0.63 N ATOM 36 CA ALA A 4 -11.512 7.001 -3.479 1.00 0.52 C ATOM 37 C ALA A 4 -12.315 5.993 -4.306 1.00 0.42 C ATOM 38 O ALA A 4 -11.940 4.827 -4.366 1.00 0.34 O ATOM 39 CB ALA A 4 -12.306 7.459 -2.263 1.00 0.61 C ATOM 0 H ALA A 4 -10.023 8.186 -4.349 1.00 0.63 H new ATOM 0 HA ALA A 4 -10.619 6.479 -3.136 1.00 0.52 H new ATOM 0 HB1 ALA A 4 -12.643 6.589 -1.700 1.00 0.61 H new ATOM 0 HB2 ALA A 4 -11.674 8.080 -1.628 1.00 0.61 H new ATOM 0 HB3 ALA A 4 -13.171 8.037 -2.590 1.00 0.61 H new ATOM 45 N THR A 5 -13.409 6.440 -4.927 1.00 0.48 N ATOM 46 CA THR A 5 -14.291 5.582 -5.738 1.00 0.48 C ATOM 47 C THR A 5 -13.515 4.694 -6.711 1.00 0.39 C ATOM 48 O THR A 5 -13.986 3.627 -7.098 1.00 0.42 O ATOM 49 CB THR A 5 -15.303 6.444 -6.517 1.00 0.58 C ATOM 50 OG1 THR A 5 -15.858 7.438 -5.644 1.00 0.70 O ATOM 51 CG2 THR A 5 -16.429 5.592 -7.085 1.00 0.66 C ATOM 0 H THR A 5 -13.714 7.412 -4.884 1.00 0.48 H new ATOM 0 HA THR A 5 -14.817 4.925 -5.045 1.00 0.48 H new ATOM 0 HB THR A 5 -14.778 6.920 -7.345 1.00 0.58 H new ATOM 0 HG1 THR A 5 -16.500 7.987 -6.140 1.00 0.70 H new ATOM 0 HG21 THR A 5 -17.127 6.228 -7.629 1.00 0.66 H new ATOM 0 HG22 THR A 5 -16.014 4.846 -7.762 1.00 0.66 H new ATOM 0 HG23 THR A 5 -16.953 5.092 -6.271 1.00 0.66 H new ATOM 59 N LEU A 6 -12.326 5.134 -7.077 1.00 0.30 N ATOM 60 CA LEU A 6 -11.418 4.342 -7.887 1.00 0.23 C ATOM 61 C LEU A 6 -11.160 2.984 -7.244 1.00 0.22 C ATOM 62 O LEU A 6 -11.540 1.941 -7.781 1.00 0.31 O ATOM 63 CB LEU A 6 -10.104 5.108 -8.038 1.00 0.21 C ATOM 64 CG LEU A 6 -8.908 4.307 -8.552 1.00 0.23 C ATOM 65 CD1 LEU A 6 -9.182 3.747 -9.937 1.00 0.29 C ATOM 66 CD2 LEU A 6 -7.670 5.185 -8.562 1.00 0.29 C ATOM 0 H LEU A 6 -11.961 6.052 -6.821 1.00 0.30 H new ATOM 0 HA LEU A 6 -11.866 4.169 -8.865 1.00 0.23 H new ATOM 0 HB2 LEU A 6 -10.272 5.945 -8.716 1.00 0.21 H new ATOM 0 HB3 LEU A 6 -9.841 5.531 -7.068 1.00 0.21 H new ATOM 0 HG LEU A 6 -8.739 3.463 -7.883 1.00 0.23 H new ATOM 0 HD11 LEU A 6 -8.315 3.182 -10.279 1.00 0.29 H new ATOM 0 HD12 LEU A 6 -10.051 3.091 -9.899 1.00 0.29 H new ATOM 0 HD13 LEU A 6 -9.377 4.566 -10.629 1.00 0.29 H new ATOM 0 HD21 LEU A 6 -6.819 4.611 -8.929 1.00 0.29 H new ATOM 0 HD22 LEU A 6 -7.837 6.042 -9.214 1.00 0.29 H new ATOM 0 HD23 LEU A 6 -7.463 5.534 -7.550 1.00 0.29 H new ATOM 78 N LEU A 7 -10.529 3.008 -6.084 1.00 0.16 N ATOM 79 CA LEU A 7 -10.191 1.787 -5.380 1.00 0.15 C ATOM 80 C LEU A 7 -11.369 1.296 -4.567 1.00 0.20 C ATOM 81 O LEU A 7 -11.576 0.107 -4.423 1.00 0.22 O ATOM 82 CB LEU A 7 -8.999 2.024 -4.465 1.00 0.14 C ATOM 83 CG LEU A 7 -7.860 1.024 -4.634 1.00 0.15 C ATOM 84 CD1 LEU A 7 -8.303 -0.331 -4.122 1.00 0.17 C ATOM 85 CD2 LEU A 7 -7.442 0.931 -6.094 1.00 0.19 C ATOM 0 H LEU A 7 -10.240 3.863 -5.609 1.00 0.16 H new ATOM 0 HA LEU A 7 -9.933 1.026 -6.117 1.00 0.15 H new ATOM 0 HB2 LEU A 7 -8.614 3.028 -4.645 1.00 0.14 H new ATOM 0 HB3 LEU A 7 -9.340 1.994 -3.430 1.00 0.14 H new ATOM 0 HG LEU A 7 -6.998 1.362 -4.058 1.00 0.15 H new ATOM 0 HD11 LEU A 7 -7.491 -1.048 -4.241 1.00 0.17 H new ATOM 0 HD12 LEU A 7 -8.566 -0.253 -3.067 1.00 0.17 H new ATOM 0 HD13 LEU A 7 -9.171 -0.668 -4.689 1.00 0.17 H new ATOM 0 HD21 LEU A 7 -6.628 0.213 -6.194 1.00 0.19 H new ATOM 0 HD22 LEU A 7 -8.291 0.605 -6.695 1.00 0.19 H new ATOM 0 HD23 LEU A 7 -7.107 1.909 -6.440 1.00 0.19 H new ATOM 97 N THR A 8 -12.143 2.226 -4.057 1.00 0.24 N ATOM 98 CA THR A 8 -13.299 1.911 -3.225 1.00 0.31 C ATOM 99 C THR A 8 -14.272 0.983 -3.959 1.00 0.35 C ATOM 100 O THR A 8 -14.890 0.106 -3.351 1.00 0.38 O ATOM 101 CB THR A 8 -14.001 3.208 -2.795 1.00 0.36 C ATOM 102 OG1 THR A 8 -13.171 3.915 -1.865 1.00 0.38 O ATOM 103 CG2 THR A 8 -15.365 2.946 -2.174 1.00 0.45 C ATOM 0 H THR A 8 -11.995 3.225 -4.203 1.00 0.24 H new ATOM 0 HA THR A 8 -12.953 1.386 -2.335 1.00 0.31 H new ATOM 0 HB THR A 8 -14.162 3.810 -3.689 1.00 0.36 H new ATOM 0 HG1 THR A 8 -13.678 4.655 -1.471 1.00 0.38 H new ATOM 0 HG21 THR A 8 -15.822 3.893 -1.886 1.00 0.45 H new ATOM 0 HG22 THR A 8 -16.004 2.440 -2.898 1.00 0.45 H new ATOM 0 HG23 THR A 8 -15.248 2.317 -1.292 1.00 0.45 H new ATOM 111 N SER A 9 -14.364 1.153 -5.272 1.00 0.36 N ATOM 112 CA SER A 9 -15.185 0.286 -6.102 1.00 0.42 C ATOM 113 C SER A 9 -14.611 -1.134 -6.132 1.00 0.39 C ATOM 114 O SER A 9 -15.322 -2.101 -6.394 1.00 0.43 O ATOM 115 CB SER A 9 -15.291 0.871 -7.509 1.00 0.49 C ATOM 116 OG SER A 9 -16.133 2.012 -7.520 1.00 1.16 O ATOM 0 H SER A 9 -13.877 1.888 -5.785 1.00 0.36 H new ATOM 0 HA SER A 9 -16.187 0.226 -5.676 1.00 0.42 H new ATOM 0 HB2 SER A 9 -14.299 1.143 -7.870 1.00 0.49 H new ATOM 0 HB3 SER A 9 -15.684 0.118 -8.192 1.00 0.49 H new ATOM 0 HG SER A 9 -15.598 2.815 -7.346 1.00 1.16 H new ATOM 122 N LYS A 10 -13.320 -1.249 -5.841 1.00 0.33 N ATOM 123 CA LYS A 10 -12.675 -2.548 -5.696 1.00 0.31 C ATOM 124 C LYS A 10 -13.124 -3.183 -4.394 1.00 0.28 C ATOM 125 O LYS A 10 -13.740 -4.244 -4.400 1.00 0.29 O ATOM 126 CB LYS A 10 -11.140 -2.401 -5.690 1.00 0.27 C ATOM 127 CG LYS A 10 -10.345 -3.661 -6.065 1.00 0.34 C ATOM 128 CD LYS A 10 -11.205 -4.913 -6.114 1.00 0.75 C ATOM 129 CE LYS A 10 -11.591 -5.320 -7.527 1.00 0.63 C ATOM 130 NZ LYS A 10 -11.950 -4.165 -8.398 1.00 0.77 N ATOM 0 H LYS A 10 -12.697 -0.454 -5.700 1.00 0.33 H new ATOM 0 HA LYS A 10 -12.959 -3.176 -6.540 1.00 0.31 H new ATOM 0 HB2 LYS A 10 -10.868 -1.604 -6.382 1.00 0.27 H new ATOM 0 HB3 LYS A 10 -10.829 -2.081 -4.696 1.00 0.27 H new ATOM 0 HG2 LYS A 10 -9.875 -3.511 -7.037 1.00 0.34 H new ATOM 0 HG3 LYS A 10 -9.542 -3.806 -5.342 1.00 0.34 H new ATOM 0 HD2 LYS A 10 -10.667 -5.734 -5.641 1.00 0.75 H new ATOM 0 HD3 LYS A 10 -12.111 -4.747 -5.531 1.00 0.75 H new ATOM 0 HE2 LYS A 10 -10.762 -5.863 -7.980 1.00 0.63 H new ATOM 0 HE3 LYS A 10 -12.436 -6.008 -7.481 1.00 0.63 H new ATOM 0 HZ1 LYS A 10 -11.576 -4.323 -9.355 1.00 0.77 H new ATOM 0 HZ2 LYS A 10 -12.985 -4.072 -8.442 1.00 0.77 H new ATOM 0 HZ3 LYS A 10 -11.540 -3.294 -8.005 1.00 0.77 H new ATOM 144 N LEU A 11 -12.842 -2.501 -3.290 1.00 0.24 N ATOM 145 CA LEU A 11 -13.103 -3.043 -1.956 1.00 0.23 C ATOM 146 C LEU A 11 -14.561 -3.415 -1.793 1.00 0.27 C ATOM 147 O LEU A 11 -14.895 -4.322 -1.037 1.00 0.28 O ATOM 148 CB LEU A 11 -12.698 -2.057 -0.858 1.00 0.21 C ATOM 149 CG LEU A 11 -11.218 -1.676 -0.830 1.00 0.17 C ATOM 150 CD1 LEU A 11 -10.376 -2.848 -1.283 1.00 0.16 C ATOM 151 CD2 LEU A 11 -10.953 -0.468 -1.703 1.00 0.19 C ATOM 0 H LEU A 11 -12.431 -1.568 -3.290 1.00 0.24 H new ATOM 0 HA LEU A 11 -12.495 -3.942 -1.855 1.00 0.23 H new ATOM 0 HB2 LEU A 11 -13.287 -1.148 -0.975 1.00 0.21 H new ATOM 0 HB3 LEU A 11 -12.963 -2.487 0.108 1.00 0.21 H new ATOM 0 HG LEU A 11 -10.947 -1.417 0.194 1.00 0.17 H new ATOM 0 HD11 LEU A 11 -9.322 -2.569 -1.261 1.00 0.16 H new ATOM 0 HD12 LEU A 11 -10.542 -3.694 -0.616 1.00 0.16 H new ATOM 0 HD13 LEU A 11 -10.656 -3.126 -2.299 1.00 0.16 H new ATOM 0 HD21 LEU A 11 -9.893 -0.218 -1.666 1.00 0.19 H new ATOM 0 HD22 LEU A 11 -11.237 -0.693 -2.731 1.00 0.19 H new ATOM 0 HD23 LEU A 11 -11.538 0.377 -1.342 1.00 0.19 H new ATOM 163 N ALA A 12 -15.414 -2.711 -2.516 1.00 0.30 N ATOM 164 CA ALA A 12 -16.840 -3.008 -2.557 1.00 0.35 C ATOM 165 C ALA A 12 -17.092 -4.488 -2.836 1.00 0.36 C ATOM 166 O ALA A 12 -18.013 -5.093 -2.281 1.00 0.40 O ATOM 167 CB ALA A 12 -17.489 -2.171 -3.644 1.00 0.38 C ATOM 0 H ALA A 12 -15.140 -1.916 -3.093 1.00 0.30 H new ATOM 0 HA ALA A 12 -17.271 -2.769 -1.585 1.00 0.35 H new ATOM 0 HB1 ALA A 12 -18.557 -2.387 -3.681 1.00 0.38 H new ATOM 0 HB2 ALA A 12 -17.341 -1.113 -3.426 1.00 0.38 H new ATOM 0 HB3 ALA A 12 -17.037 -2.410 -4.606 1.00 0.38 H new ATOM 173 N GLY A 13 -16.256 -5.057 -3.689 1.00 0.35 N ATOM 174 CA GLY A 13 -16.413 -6.434 -4.096 1.00 0.37 C ATOM 175 C GLY A 13 -15.781 -7.413 -3.126 1.00 0.34 C ATOM 176 O GLY A 13 -16.012 -8.618 -3.217 1.00 0.38 O ATOM 0 H GLY A 13 -15.460 -4.580 -4.112 1.00 0.35 H new ATOM 0 HA2 GLY A 13 -17.475 -6.660 -4.192 1.00 0.37 H new ATOM 0 HA3 GLY A 13 -15.968 -6.569 -5.082 1.00 0.37 H new ATOM 180 N LEU A 14 -14.990 -6.903 -2.190 1.00 0.29 N ATOM 181 CA LEU A 14 -14.262 -7.750 -1.265 1.00 0.26 C ATOM 182 C LEU A 14 -14.840 -7.711 0.122 1.00 0.26 C ATOM 183 O LEU A 14 -15.774 -6.967 0.423 1.00 0.29 O ATOM 184 CB LEU A 14 -12.816 -7.310 -1.145 1.00 0.23 C ATOM 185 CG LEU A 14 -11.938 -7.510 -2.360 1.00 0.24 C ATOM 186 CD1 LEU A 14 -12.436 -8.665 -3.207 1.00 0.28 C ATOM 187 CD2 LEU A 14 -11.856 -6.223 -3.130 1.00 0.24 C ATOM 0 H LEU A 14 -14.839 -5.903 -2.055 1.00 0.29 H new ATOM 0 HA LEU A 14 -14.337 -8.758 -1.673 1.00 0.26 H new ATOM 0 HB2 LEU A 14 -12.804 -6.251 -0.888 1.00 0.23 H new ATOM 0 HB3 LEU A 14 -12.366 -7.846 -0.309 1.00 0.23 H new ATOM 0 HG LEU A 14 -10.930 -7.778 -2.044 1.00 0.24 H new ATOM 0 HD11 LEU A 14 -11.787 -8.787 -4.074 1.00 0.28 H new ATOM 0 HD12 LEU A 14 -12.427 -9.580 -2.615 1.00 0.28 H new ATOM 0 HD13 LEU A 14 -13.453 -8.459 -3.541 1.00 0.28 H new ATOM 0 HD21 LEU A 14 -11.224 -6.363 -4.007 1.00 0.24 H new ATOM 0 HD22 LEU A 14 -12.855 -5.924 -3.447 1.00 0.24 H new ATOM 0 HD23 LEU A 14 -11.429 -5.446 -2.496 1.00 0.24 H new ATOM 199 N THR A 15 -14.260 -8.543 0.949 1.00 0.25 N ATOM 200 CA THR A 15 -14.439 -8.485 2.377 1.00 0.26 C ATOM 201 C THR A 15 -13.184 -7.861 2.947 1.00 0.24 C ATOM 202 O THR A 15 -12.207 -7.758 2.215 1.00 0.21 O ATOM 203 CB THR A 15 -14.627 -9.898 2.954 1.00 0.28 C ATOM 204 OG1 THR A 15 -13.396 -10.631 2.853 1.00 0.27 O ATOM 205 CG2 THR A 15 -15.706 -10.634 2.182 1.00 0.31 C ATOM 0 H THR A 15 -13.639 -9.293 0.643 1.00 0.25 H new ATOM 0 HA THR A 15 -15.324 -7.903 2.632 1.00 0.26 H new ATOM 0 HB THR A 15 -14.921 -9.814 4.000 1.00 0.28 H new ATOM 0 HG1 THR A 15 -13.519 -11.530 3.223 1.00 0.27 H new ATOM 0 HG21 THR A 15 -15.833 -11.634 2.597 1.00 0.31 H new ATOM 0 HG22 THR A 15 -16.646 -10.087 2.259 1.00 0.31 H new ATOM 0 HG23 THR A 15 -15.416 -10.710 1.134 1.00 0.31 H new ATOM 213 N ALA A 16 -13.177 -7.456 4.207 1.00 0.26 N ATOM 214 CA ALA A 16 -11.999 -6.798 4.784 1.00 0.26 C ATOM 215 C ALA A 16 -10.721 -7.589 4.494 1.00 0.23 C ATOM 216 O ALA A 16 -9.648 -7.018 4.302 1.00 0.23 O ATOM 217 CB ALA A 16 -12.180 -6.607 6.282 1.00 0.31 C ATOM 0 H ALA A 16 -13.961 -7.566 4.850 1.00 0.26 H new ATOM 0 HA ALA A 16 -11.898 -5.819 4.315 1.00 0.26 H new ATOM 0 HB1 ALA A 16 -11.298 -6.118 6.696 1.00 0.31 H new ATOM 0 HB2 ALA A 16 -13.058 -5.988 6.466 1.00 0.31 H new ATOM 0 HB3 ALA A 16 -12.314 -7.578 6.759 1.00 0.31 H new ATOM 223 N THR A 17 -10.860 -8.903 4.414 1.00 0.24 N ATOM 224 CA THR A 17 -9.737 -9.779 4.166 1.00 0.24 C ATOM 225 C THR A 17 -9.314 -9.788 2.693 1.00 0.22 C ATOM 226 O THR A 17 -8.132 -9.919 2.385 1.00 0.28 O ATOM 227 CB THR A 17 -10.067 -11.211 4.617 1.00 0.27 C ATOM 228 OG1 THR A 17 -10.388 -11.229 6.013 1.00 0.34 O ATOM 229 CG2 THR A 17 -8.902 -12.135 4.344 1.00 0.30 C ATOM 0 H THR A 17 -11.752 -9.386 4.519 1.00 0.24 H new ATOM 0 HA THR A 17 -8.900 -9.391 4.747 1.00 0.24 H new ATOM 0 HB THR A 17 -10.930 -11.560 4.050 1.00 0.27 H new ATOM 0 HG1 THR A 17 -10.598 -12.146 6.289 1.00 0.34 H new ATOM 0 HG21 THR A 17 -9.154 -13.144 4.670 1.00 0.30 H new ATOM 0 HG22 THR A 17 -8.686 -12.142 3.276 1.00 0.30 H new ATOM 0 HG23 THR A 17 -8.025 -11.786 4.889 1.00 0.30 H new ATOM 237 N GLU A 18 -10.254 -9.683 1.776 1.00 0.20 N ATOM 238 CA GLU A 18 -9.904 -9.585 0.384 1.00 0.19 C ATOM 239 C GLU A 18 -9.541 -8.150 0.023 1.00 0.17 C ATOM 240 O GLU A 18 -8.767 -7.906 -0.896 1.00 0.16 O ATOM 241 CB GLU A 18 -11.056 -10.087 -0.456 1.00 0.23 C ATOM 242 CG GLU A 18 -11.372 -11.552 -0.249 1.00 0.27 C ATOM 243 CD GLU A 18 -12.428 -12.057 -1.207 1.00 0.33 C ATOM 244 OE1 GLU A 18 -12.142 -12.156 -2.416 1.00 0.47 O ATOM 245 OE2 GLU A 18 -13.550 -12.360 -0.755 1.00 0.43 O ATOM 0 H GLU A 18 -11.255 -9.664 1.972 1.00 0.20 H new ATOM 0 HA GLU A 18 -9.029 -10.203 0.184 1.00 0.19 H new ATOM 0 HB2 GLU A 18 -11.944 -9.498 -0.227 1.00 0.23 H new ATOM 0 HB3 GLU A 18 -10.826 -9.920 -1.508 1.00 0.23 H new ATOM 0 HG2 GLU A 18 -10.462 -12.138 -0.375 1.00 0.27 H new ATOM 0 HG3 GLU A 18 -11.711 -11.706 0.775 1.00 0.27 H new ATOM 252 N GLN A 19 -10.101 -7.206 0.762 1.00 0.16 N ATOM 253 CA GLN A 19 -9.780 -5.799 0.598 1.00 0.16 C ATOM 254 C GLN A 19 -8.339 -5.545 0.978 1.00 0.15 C ATOM 255 O GLN A 19 -7.614 -4.825 0.294 1.00 0.17 O ATOM 256 CB GLN A 19 -10.700 -4.962 1.474 1.00 0.18 C ATOM 257 CG GLN A 19 -12.150 -5.088 1.083 1.00 0.20 C ATOM 258 CD GLN A 19 -13.096 -4.408 2.041 1.00 0.23 C ATOM 259 OE1 GLN A 19 -12.814 -4.275 3.226 1.00 0.25 O ATOM 260 NE2 GLN A 19 -14.247 -4.016 1.535 1.00 0.24 N ATOM 0 H GLN A 19 -10.789 -7.394 1.491 1.00 0.16 H new ATOM 0 HA GLN A 19 -9.922 -5.521 -0.446 1.00 0.16 H new ATOM 0 HB2 GLN A 19 -10.581 -5.266 2.514 1.00 0.18 H new ATOM 0 HB3 GLN A 19 -10.401 -3.916 1.412 1.00 0.18 H new ATOM 0 HG2 GLN A 19 -12.287 -4.664 0.088 1.00 0.20 H new ATOM 0 HG3 GLN A 19 -12.409 -6.145 1.018 1.00 0.20 H new ATOM 0 HE21 GLN A 19 -14.439 -4.147 0.542 1.00 0.24 H new ATOM 0 HE22 GLN A 19 -14.947 -3.581 2.136 1.00 0.24 H new ATOM 269 N ARG A 20 -7.932 -6.143 2.080 1.00 0.18 N ATOM 270 CA ARG A 20 -6.550 -6.073 2.499 1.00 0.22 C ATOM 271 C ARG A 20 -5.670 -6.774 1.477 1.00 0.18 C ATOM 272 O ARG A 20 -4.545 -6.366 1.218 1.00 0.24 O ATOM 273 CB ARG A 20 -6.399 -6.687 3.871 1.00 0.38 C ATOM 274 CG ARG A 20 -6.510 -8.166 3.846 1.00 0.64 C ATOM 275 CD ARG A 20 -6.526 -8.772 5.241 1.00 0.46 C ATOM 276 NE ARG A 20 -5.408 -8.323 6.078 1.00 0.96 N ATOM 277 CZ ARG A 20 -5.090 -8.886 7.248 1.00 1.11 C ATOM 278 NH1 ARG A 20 -5.734 -9.967 7.664 1.00 0.94 N ATOM 279 NH2 ARG A 20 -4.127 -8.376 8.004 1.00 1.77 N ATOM 0 H ARG A 20 -8.538 -6.681 2.699 1.00 0.18 H new ATOM 0 HA ARG A 20 -6.235 -5.031 2.560 1.00 0.22 H new ATOM 0 HB2 ARG A 20 -5.432 -6.405 4.287 1.00 0.38 H new ATOM 0 HB3 ARG A 20 -7.162 -6.280 4.534 1.00 0.38 H new ATOM 0 HG2 ARG A 20 -7.421 -8.450 3.319 1.00 0.64 H new ATOM 0 HG3 ARG A 20 -5.674 -8.581 3.283 1.00 0.64 H new ATOM 0 HD2 ARG A 20 -7.465 -8.515 5.731 1.00 0.46 H new ATOM 0 HD3 ARG A 20 -6.497 -9.858 5.159 1.00 0.46 H new ATOM 0 HE ARG A 20 -4.843 -7.540 5.750 1.00 0.96 H new ATOM 0 HH11 ARG A 20 -6.474 -10.372 7.091 1.00 0.94 H new ATOM 0 HH12 ARG A 20 -5.489 -10.394 8.557 1.00 0.94 H new ATOM 0 HH21 ARG A 20 -3.621 -7.546 7.694 1.00 1.77 H new ATOM 0 HH22 ARG A 20 -3.892 -8.814 8.895 1.00 1.77 H new ATOM 293 N ALA A 21 -6.228 -7.813 0.876 1.00 0.19 N ATOM 294 CA ALA A 21 -5.519 -8.619 -0.115 1.00 0.19 C ATOM 295 C ALA A 21 -5.286 -7.876 -1.425 1.00 0.16 C ATOM 296 O ALA A 21 -4.199 -7.953 -1.998 1.00 0.19 O ATOM 297 CB ALA A 21 -6.275 -9.908 -0.383 1.00 0.21 C ATOM 0 H ALA A 21 -7.182 -8.124 1.058 1.00 0.19 H new ATOM 0 HA ALA A 21 -4.539 -8.843 0.307 1.00 0.19 H new ATOM 0 HB1 ALA A 21 -5.736 -10.499 -1.123 1.00 0.21 H new ATOM 0 HB2 ALA A 21 -6.363 -10.478 0.542 1.00 0.21 H new ATOM 0 HB3 ALA A 21 -7.270 -9.674 -0.761 1.00 0.21 H new ATOM 303 N VAL A 22 -6.296 -7.163 -1.900 1.00 0.12 N ATOM 304 CA VAL A 22 -6.213 -6.515 -3.204 1.00 0.12 C ATOM 305 C VAL A 22 -5.166 -5.409 -3.224 1.00 0.08 C ATOM 306 O VAL A 22 -4.460 -5.246 -4.214 1.00 0.10 O ATOM 307 CB VAL A 22 -7.573 -5.957 -3.692 1.00 0.15 C ATOM 308 CG1 VAL A 22 -8.511 -7.085 -4.095 1.00 0.19 C ATOM 309 CG2 VAL A 22 -8.223 -5.092 -2.626 1.00 0.16 C ATOM 0 H VAL A 22 -7.177 -7.018 -1.408 1.00 0.12 H new ATOM 0 HA VAL A 22 -5.910 -7.301 -3.896 1.00 0.12 H new ATOM 0 HB VAL A 22 -7.379 -5.337 -4.568 1.00 0.15 H new ATOM 0 HG11 VAL A 22 -9.459 -6.667 -4.434 1.00 0.19 H new ATOM 0 HG12 VAL A 22 -8.060 -7.662 -4.902 1.00 0.19 H new ATOM 0 HG13 VAL A 22 -8.687 -7.735 -3.238 1.00 0.19 H new ATOM 0 HG21 VAL A 22 -9.176 -4.714 -2.996 1.00 0.16 H new ATOM 0 HG22 VAL A 22 -8.392 -5.687 -1.728 1.00 0.16 H new ATOM 0 HG23 VAL A 22 -7.568 -4.254 -2.388 1.00 0.16 H new ATOM 319 N THR A 23 -5.041 -4.644 -2.152 1.00 0.06 N ATOM 320 CA THR A 23 -3.988 -3.653 -2.120 1.00 0.04 C ATOM 321 C THR A 23 -2.753 -4.149 -1.411 1.00 0.05 C ATOM 322 O THR A 23 -1.741 -3.487 -1.442 1.00 0.11 O ATOM 323 CB THR A 23 -4.418 -2.299 -1.565 1.00 0.06 C ATOM 324 OG1 THR A 23 -3.289 -1.430 -1.451 1.00 0.09 O ATOM 325 CG2 THR A 23 -5.115 -2.421 -0.231 1.00 0.05 C ATOM 0 H THR A 23 -5.633 -4.688 -1.323 1.00 0.06 H new ATOM 0 HA THR A 23 -3.741 -3.490 -3.169 1.00 0.04 H new ATOM 0 HB THR A 23 -5.135 -1.876 -2.269 1.00 0.06 H new ATOM 0 HG1 THR A 23 -2.518 -1.937 -1.120 1.00 0.09 H new ATOM 0 HG21 THR A 23 -5.401 -1.430 0.122 1.00 0.05 H new ATOM 0 HG22 THR A 23 -6.006 -3.039 -0.341 1.00 0.05 H new ATOM 0 HG23 THR A 23 -4.441 -2.882 0.491 1.00 0.05 H new ATOM 333 N ARG A 24 -2.802 -5.326 -0.807 1.00 0.04 N ATOM 334 CA ARG A 24 -1.563 -5.999 -0.426 1.00 0.05 C ATOM 335 C ARG A 24 -0.833 -6.338 -1.710 1.00 0.08 C ATOM 336 O ARG A 24 0.364 -6.603 -1.735 1.00 0.17 O ATOM 337 CB ARG A 24 -1.848 -7.265 0.381 1.00 0.06 C ATOM 338 CG ARG A 24 -0.607 -8.077 0.704 1.00 0.17 C ATOM 339 CD ARG A 24 -0.926 -9.557 0.791 1.00 0.27 C ATOM 340 NE ARG A 24 0.256 -10.375 1.064 1.00 1.17 N ATOM 341 CZ ARG A 24 0.214 -11.678 1.344 1.00 1.52 C ATOM 342 NH1 ARG A 24 -0.954 -12.304 1.437 1.00 1.37 N ATOM 343 NH2 ARG A 24 1.342 -12.352 1.538 1.00 2.38 N ATOM 0 H ARG A 24 -3.659 -5.827 -0.574 1.00 0.04 H new ATOM 0 HA ARG A 24 -0.958 -5.352 0.209 1.00 0.05 H new ATOM 0 HB2 ARG A 24 -2.342 -6.988 1.312 1.00 0.06 H new ATOM 0 HB3 ARG A 24 -2.546 -7.891 -0.176 1.00 0.06 H new ATOM 0 HG2 ARG A 24 0.150 -7.910 -0.063 1.00 0.17 H new ATOM 0 HG3 ARG A 24 -0.183 -7.738 1.649 1.00 0.17 H new ATOM 0 HD2 ARG A 24 -1.664 -9.720 1.576 1.00 0.27 H new ATOM 0 HD3 ARG A 24 -1.379 -9.882 -0.145 1.00 0.27 H new ATOM 0 HE ARG A 24 1.169 -9.920 1.039 1.00 1.17 H new ATOM 0 HH11 ARG A 24 -1.822 -11.788 1.294 1.00 1.37 H new ATOM 0 HH12 ARG A 24 -0.983 -13.301 1.651 1.00 1.37 H new ATOM 0 HH21 ARG A 24 2.240 -11.873 1.473 1.00 2.38 H new ATOM 0 HH22 ARG A 24 1.310 -13.349 1.752 1.00 2.38 H new ATOM 357 N LYS A 25 -1.606 -6.279 -2.777 1.00 0.05 N ATOM 358 CA LYS A 25 -1.149 -6.476 -4.113 1.00 0.08 C ATOM 359 C LYS A 25 -0.860 -5.108 -4.754 1.00 0.07 C ATOM 360 O LYS A 25 0.080 -4.965 -5.535 1.00 0.11 O ATOM 361 CB LYS A 25 -2.251 -7.254 -4.848 1.00 0.12 C ATOM 362 CG LYS A 25 -2.343 -7.007 -6.337 1.00 0.22 C ATOM 363 CD LYS A 25 -1.125 -7.525 -7.080 1.00 0.50 C ATOM 364 CE LYS A 25 -1.211 -7.229 -8.567 1.00 0.68 C ATOM 365 NZ LYS A 25 -1.051 -5.780 -8.853 1.00 1.33 N ATOM 0 H LYS A 25 -2.606 -6.084 -2.720 1.00 0.05 H new ATOM 0 HA LYS A 25 -0.221 -7.045 -4.159 1.00 0.08 H new ATOM 0 HB2 LYS A 25 -2.090 -8.319 -4.684 1.00 0.12 H new ATOM 0 HB3 LYS A 25 -3.211 -7.003 -4.396 1.00 0.12 H new ATOM 0 HG2 LYS A 25 -3.238 -7.490 -6.729 1.00 0.22 H new ATOM 0 HG3 LYS A 25 -2.451 -5.938 -6.520 1.00 0.22 H new ATOM 0 HD2 LYS A 25 -0.225 -7.068 -6.669 1.00 0.50 H new ATOM 0 HD3 LYS A 25 -1.035 -8.600 -6.927 1.00 0.50 H new ATOM 0 HE2 LYS A 25 -0.440 -7.791 -9.094 1.00 0.68 H new ATOM 0 HE3 LYS A 25 -2.172 -7.571 -8.950 1.00 0.68 H new ATOM 0 HZ1 LYS A 25 -1.874 -5.439 -9.389 1.00 1.33 H new ATOM 0 HZ2 LYS A 25 -0.979 -5.255 -7.958 1.00 1.33 H new ATOM 0 HZ3 LYS A 25 -0.187 -5.630 -9.413 1.00 1.33 H new ATOM 379 N LEU A 26 -1.664 -4.091 -4.403 1.00 0.04 N ATOM 380 CA LEU A 26 -1.475 -2.737 -4.925 1.00 0.04 C ATOM 381 C LEU A 26 -0.285 -2.023 -4.277 1.00 0.04 C ATOM 382 O LEU A 26 0.588 -1.541 -4.992 1.00 0.04 O ATOM 383 CB LEU A 26 -2.780 -1.936 -4.772 1.00 0.04 C ATOM 384 CG LEU A 26 -2.749 -0.452 -5.147 1.00 0.04 C ATOM 385 CD1 LEU A 26 -2.211 0.358 -3.986 1.00 0.05 C ATOM 386 CD2 LEU A 26 -1.950 -0.214 -6.417 1.00 0.04 C ATOM 0 H LEU A 26 -2.450 -4.186 -3.760 1.00 0.04 H new ATOM 0 HA LEU A 26 -1.234 -2.811 -5.985 1.00 0.04 H new ATOM 0 HB2 LEU A 26 -3.545 -2.420 -5.380 1.00 0.04 H new ATOM 0 HB3 LEU A 26 -3.102 -2.013 -3.734 1.00 0.04 H new ATOM 0 HG LEU A 26 -3.767 -0.123 -5.355 1.00 0.04 H new ATOM 0 HD11 LEU A 26 -2.191 1.414 -4.257 1.00 0.05 H new ATOM 0 HD12 LEU A 26 -2.854 0.219 -3.117 1.00 0.05 H new ATOM 0 HD13 LEU A 26 -1.201 0.025 -3.747 1.00 0.05 H new ATOM 0 HD21 LEU A 26 -1.950 0.850 -6.653 1.00 0.04 H new ATOM 0 HD22 LEU A 26 -0.925 -0.554 -6.271 1.00 0.04 H new ATOM 0 HD23 LEU A 26 -2.402 -0.768 -7.240 1.00 0.04 H new ATOM 398 N VAL A 27 -0.239 -1.943 -2.942 1.00 0.04 N ATOM 399 CA VAL A 27 0.879 -1.269 -2.268 1.00 0.04 C ATOM 400 C VAL A 27 2.188 -1.907 -2.711 1.00 0.05 C ATOM 401 O VAL A 27 3.204 -1.241 -2.903 1.00 0.05 O ATOM 402 CB VAL A 27 0.779 -1.311 -0.717 1.00 0.05 C ATOM 403 CG1 VAL A 27 0.596 -2.723 -0.210 1.00 0.07 C ATOM 404 CG2 VAL A 27 2.023 -0.707 -0.083 1.00 0.05 C ATOM 0 H VAL A 27 -0.947 -2.328 -2.317 1.00 0.04 H new ATOM 0 HA VAL A 27 0.839 -0.218 -2.556 1.00 0.04 H new ATOM 0 HB VAL A 27 -0.096 -0.725 -0.435 1.00 0.05 H new ATOM 0 HG11 VAL A 27 0.530 -2.713 0.878 1.00 0.07 H new ATOM 0 HG12 VAL A 27 -0.320 -3.143 -0.625 1.00 0.07 H new ATOM 0 HG13 VAL A 27 1.446 -3.333 -0.517 1.00 0.07 H new ATOM 0 HG21 VAL A 27 1.933 -0.746 1.003 1.00 0.05 H new ATOM 0 HG22 VAL A 27 2.901 -1.272 -0.395 1.00 0.05 H new ATOM 0 HG23 VAL A 27 2.127 0.330 -0.402 1.00 0.05 H new ATOM 414 N LEU A 28 2.104 -3.207 -2.904 1.00 0.05 N ATOM 415 CA LEU A 28 3.192 -4.008 -3.399 1.00 0.05 C ATOM 416 C LEU A 28 3.599 -3.527 -4.780 1.00 0.05 C ATOM 417 O LEU A 28 4.763 -3.254 -5.043 1.00 0.06 O ATOM 418 CB LEU A 28 2.710 -5.451 -3.461 1.00 0.06 C ATOM 419 CG LEU A 28 3.741 -6.526 -3.171 1.00 0.06 C ATOM 420 CD1 LEU A 28 4.509 -6.181 -1.919 1.00 0.07 C ATOM 421 CD2 LEU A 28 3.040 -7.863 -3.012 1.00 0.06 C ATOM 0 H LEU A 28 1.257 -3.743 -2.715 1.00 0.05 H new ATOM 0 HA LEU A 28 4.060 -3.928 -2.745 1.00 0.05 H new ATOM 0 HB2 LEU A 28 1.889 -5.567 -2.753 1.00 0.06 H new ATOM 0 HB3 LEU A 28 2.301 -5.631 -4.455 1.00 0.06 H new ATOM 0 HG LEU A 28 4.446 -6.589 -4.000 1.00 0.06 H new ATOM 0 HD11 LEU A 28 5.247 -6.958 -1.719 1.00 0.07 H new ATOM 0 HD12 LEU A 28 5.016 -5.226 -2.055 1.00 0.07 H new ATOM 0 HD13 LEU A 28 3.820 -6.109 -1.078 1.00 0.07 H new ATOM 0 HD21 LEU A 28 3.778 -8.638 -2.804 1.00 0.06 H new ATOM 0 HD22 LEU A 28 2.330 -7.806 -2.187 1.00 0.06 H new ATOM 0 HD23 LEU A 28 2.508 -8.106 -3.932 1.00 0.06 H new ATOM 433 N ASP A 29 2.607 -3.375 -5.631 1.00 0.04 N ATOM 434 CA ASP A 29 2.820 -3.000 -7.022 1.00 0.05 C ATOM 435 C ASP A 29 3.396 -1.598 -7.103 1.00 0.03 C ATOM 436 O ASP A 29 4.278 -1.312 -7.907 1.00 0.04 O ATOM 437 CB ASP A 29 1.500 -3.049 -7.782 1.00 0.07 C ATOM 438 CG ASP A 29 1.694 -2.987 -9.284 1.00 0.16 C ATOM 439 OD1 ASP A 29 2.202 -3.967 -9.864 1.00 0.31 O ATOM 440 OD2 ASP A 29 1.334 -1.956 -9.896 1.00 0.29 O ATOM 0 H ASP A 29 1.627 -3.507 -5.382 1.00 0.04 H new ATOM 0 HA ASP A 29 3.522 -3.703 -7.469 1.00 0.05 H new ATOM 0 HB2 ASP A 29 0.970 -3.966 -7.525 1.00 0.07 H new ATOM 0 HB3 ASP A 29 0.871 -2.217 -7.465 1.00 0.07 H new ATOM 445 N GLN A 30 2.873 -0.726 -6.262 1.00 0.03 N ATOM 446 CA GLN A 30 3.355 0.634 -6.167 1.00 0.03 C ATOM 447 C GLN A 30 4.790 0.669 -5.708 1.00 0.03 C ATOM 448 O GLN A 30 5.623 1.345 -6.303 1.00 0.04 O ATOM 449 CB GLN A 30 2.503 1.393 -5.183 1.00 0.03 C ATOM 450 CG GLN A 30 1.027 1.373 -5.519 1.00 0.04 C ATOM 451 CD GLN A 30 0.743 1.847 -6.930 1.00 0.05 C ATOM 452 OE1 GLN A 30 0.539 3.033 -7.176 1.00 0.07 O ATOM 453 NE2 GLN A 30 0.725 0.914 -7.868 1.00 0.06 N ATOM 0 H GLN A 30 2.104 -0.942 -5.628 1.00 0.03 H new ATOM 0 HA GLN A 30 3.296 1.092 -7.154 1.00 0.03 H new ATOM 0 HB2 GLN A 30 2.647 0.970 -4.189 1.00 0.03 H new ATOM 0 HB3 GLN A 30 2.844 2.427 -5.142 1.00 0.03 H new ATOM 0 HG2 GLN A 30 0.644 0.360 -5.396 1.00 0.04 H new ATOM 0 HG3 GLN A 30 0.489 2.005 -4.812 1.00 0.04 H new ATOM 0 HE21 GLN A 30 0.900 -0.060 -7.622 1.00 0.06 H new ATOM 0 HE22 GLN A 30 0.537 1.169 -8.837 1.00 0.06 H new ATOM 462 N ALA A 31 5.062 -0.077 -4.652 1.00 0.02 N ATOM 463 CA ALA A 31 6.401 -0.172 -4.084 1.00 0.03 C ATOM 464 C ALA A 31 7.351 -0.719 -5.116 1.00 0.03 C ATOM 465 O ALA A 31 8.533 -0.381 -5.156 1.00 0.04 O ATOM 466 CB ALA A 31 6.373 -1.080 -2.869 1.00 0.03 C ATOM 0 H ALA A 31 4.363 -0.635 -4.162 1.00 0.02 H new ATOM 0 HA ALA A 31 6.739 0.819 -3.781 1.00 0.03 H new ATOM 0 HB1 ALA A 31 7.374 -1.151 -2.445 1.00 0.03 H new ATOM 0 HB2 ALA A 31 5.691 -0.670 -2.124 1.00 0.03 H new ATOM 0 HB3 ALA A 31 6.033 -2.073 -3.164 1.00 0.03 H new ATOM 472 N ALA A 32 6.795 -1.544 -5.968 1.00 0.03 N ATOM 473 CA ALA A 32 7.519 -2.143 -7.048 1.00 0.04 C ATOM 474 C ALA A 32 7.880 -1.080 -8.059 1.00 0.05 C ATOM 475 O ALA A 32 9.023 -0.984 -8.492 1.00 0.07 O ATOM 476 CB ALA A 32 6.657 -3.226 -7.668 1.00 0.05 C ATOM 0 H ALA A 32 5.814 -1.818 -5.925 1.00 0.03 H new ATOM 0 HA ALA A 32 8.444 -2.595 -6.690 1.00 0.04 H new ATOM 0 HB1 ALA A 32 7.196 -3.692 -8.493 1.00 0.05 H new ATOM 0 HB2 ALA A 32 6.423 -3.980 -6.916 1.00 0.05 H new ATOM 0 HB3 ALA A 32 5.732 -2.786 -8.041 1.00 0.05 H new ATOM 482 N SER A 33 6.909 -0.250 -8.380 1.00 0.05 N ATOM 483 CA SER A 33 7.099 0.828 -9.327 1.00 0.07 C ATOM 484 C SER A 33 8.188 1.775 -8.828 1.00 0.06 C ATOM 485 O SER A 33 8.983 2.299 -9.609 1.00 0.08 O ATOM 486 CB SER A 33 5.773 1.567 -9.502 1.00 0.10 C ATOM 487 OG SER A 33 5.916 2.724 -10.307 1.00 0.69 O ATOM 0 H SER A 33 5.967 -0.304 -7.992 1.00 0.05 H new ATOM 0 HA SER A 33 7.417 0.429 -10.290 1.00 0.07 H new ATOM 0 HB2 SER A 33 5.041 0.898 -9.955 1.00 0.10 H new ATOM 0 HB3 SER A 33 5.384 1.851 -8.524 1.00 0.10 H new ATOM 0 HG SER A 33 5.048 3.169 -10.397 1.00 0.69 H new ATOM 493 N VAL A 34 8.215 1.973 -7.516 1.00 0.04 N ATOM 494 CA VAL A 34 9.204 2.819 -6.876 1.00 0.04 C ATOM 495 C VAL A 34 10.571 2.219 -7.027 1.00 0.05 C ATOM 496 O VAL A 34 11.490 2.811 -7.593 1.00 0.07 O ATOM 497 CB VAL A 34 8.949 2.925 -5.371 1.00 0.03 C ATOM 498 CG1 VAL A 34 9.834 3.979 -4.742 1.00 0.04 C ATOM 499 CG2 VAL A 34 7.509 3.209 -5.093 1.00 0.04 C ATOM 0 H VAL A 34 7.550 1.550 -6.869 1.00 0.04 H new ATOM 0 HA VAL A 34 9.137 3.799 -7.349 1.00 0.04 H new ATOM 0 HB VAL A 34 9.199 1.964 -4.922 1.00 0.03 H new ATOM 0 HG11 VAL A 34 9.632 4.033 -3.672 1.00 0.04 H new ATOM 0 HG12 VAL A 34 10.880 3.718 -4.901 1.00 0.04 H new ATOM 0 HG13 VAL A 34 9.628 4.947 -5.199 1.00 0.04 H new ATOM 0 HG21 VAL A 34 7.353 3.280 -4.016 1.00 0.04 H new ATOM 0 HG22 VAL A 34 7.227 4.151 -5.563 1.00 0.04 H new ATOM 0 HG23 VAL A 34 6.895 2.404 -5.496 1.00 0.04 H new ATOM 509 N LEU A 35 10.674 1.024 -6.486 1.00 0.04 N ATOM 510 CA LEU A 35 11.926 0.328 -6.352 1.00 0.06 C ATOM 511 C LEU A 35 12.580 -0.007 -7.688 1.00 0.08 C ATOM 512 O LEU A 35 13.808 -0.085 -7.777 1.00 0.12 O ATOM 513 CB LEU A 35 11.663 -0.928 -5.554 1.00 0.05 C ATOM 514 CG LEU A 35 12.021 -0.883 -4.070 1.00 0.06 C ATOM 515 CD1 LEU A 35 11.997 0.536 -3.512 1.00 0.06 C ATOM 516 CD2 LEU A 35 11.031 -1.743 -3.331 1.00 0.06 C ATOM 0 H LEU A 35 9.875 0.505 -6.123 1.00 0.04 H new ATOM 0 HA LEU A 35 12.635 0.981 -5.844 1.00 0.06 H new ATOM 0 HB2 LEU A 35 10.604 -1.172 -5.642 1.00 0.05 H new ATOM 0 HB3 LEU A 35 12.218 -1.746 -6.014 1.00 0.05 H new ATOM 0 HG LEU A 35 13.038 -1.252 -3.941 1.00 0.06 H new ATOM 0 HD11 LEU A 35 12.258 0.515 -2.454 1.00 0.06 H new ATOM 0 HD12 LEU A 35 12.717 1.151 -4.052 1.00 0.06 H new ATOM 0 HD13 LEU A 35 10.999 0.957 -3.631 1.00 0.06 H new ATOM 0 HD21 LEU A 35 11.262 -1.730 -2.266 1.00 0.06 H new ATOM 0 HD22 LEU A 35 10.024 -1.356 -3.489 1.00 0.06 H new ATOM 0 HD23 LEU A 35 11.089 -2.766 -3.703 1.00 0.06 H new ATOM 528 N GLY A 36 11.778 -0.219 -8.720 1.00 0.08 N ATOM 529 CA GLY A 36 12.341 -0.533 -10.018 1.00 0.11 C ATOM 530 C GLY A 36 11.776 -1.800 -10.602 1.00 0.13 C ATOM 531 O GLY A 36 12.351 -2.390 -11.518 1.00 0.17 O ATOM 0 H GLY A 36 10.759 -0.180 -8.685 1.00 0.08 H new ATOM 0 HA2 GLY A 36 12.151 0.294 -10.702 1.00 0.11 H new ATOM 0 HA3 GLY A 36 13.423 -0.630 -9.927 1.00 0.11 H new ATOM 535 N TYR A 37 10.655 -2.220 -10.064 1.00 0.11 N ATOM 536 CA TYR A 37 10.080 -3.513 -10.381 1.00 0.14 C ATOM 537 C TYR A 37 8.915 -3.381 -11.350 1.00 0.17 C ATOM 538 O TYR A 37 8.372 -2.293 -11.540 1.00 0.24 O ATOM 539 CB TYR A 37 9.603 -4.171 -9.095 1.00 0.11 C ATOM 540 CG TYR A 37 10.621 -4.168 -7.985 1.00 0.10 C ATOM 541 CD1 TYR A 37 10.243 -4.266 -6.652 1.00 0.09 C ATOM 542 CD2 TYR A 37 11.962 -4.068 -8.278 1.00 0.12 C ATOM 543 CE1 TYR A 37 11.179 -4.262 -5.645 1.00 0.10 C ATOM 544 CE2 TYR A 37 12.907 -4.062 -7.283 1.00 0.13 C ATOM 545 CZ TYR A 37 12.469 -4.172 -5.922 1.00 0.12 C ATOM 546 OH TYR A 37 13.459 -4.154 -4.965 1.00 0.15 O ATOM 0 H TYR A 37 10.113 -1.676 -9.393 1.00 0.11 H new ATOM 0 HA TYR A 37 10.845 -4.125 -10.859 1.00 0.14 H new ATOM 0 HB2 TYR A 37 8.704 -3.659 -8.750 1.00 0.11 H new ATOM 0 HB3 TYR A 37 9.320 -5.201 -9.311 1.00 0.11 H new ATOM 0 HD1 TYR A 37 9.195 -4.347 -6.402 1.00 0.09 H new ATOM 0 HD2 TYR A 37 12.276 -3.993 -9.309 1.00 0.12 H new ATOM 0 HE1 TYR A 37 10.857 -4.333 -4.616 1.00 0.10 H new ATOM 0 HE2 TYR A 37 13.957 -3.976 -7.520 1.00 0.13 H new ATOM 0 HH TYR A 37 14.334 -4.083 -5.401 1.00 0.15 H new ATOM 556 N ALA A 38 8.520 -4.501 -11.940 1.00 0.21 N ATOM 557 CA ALA A 38 7.434 -4.509 -12.911 1.00 0.24 C ATOM 558 C ALA A 38 6.455 -5.643 -12.640 1.00 0.23 C ATOM 559 O ALA A 38 5.447 -5.787 -13.331 1.00 0.26 O ATOM 560 CB ALA A 38 7.993 -4.629 -14.318 1.00 0.33 C ATOM 0 H ALA A 38 8.935 -5.416 -11.763 1.00 0.21 H new ATOM 0 HA ALA A 38 6.893 -3.568 -12.817 1.00 0.24 H new ATOM 0 HB1 ALA A 38 7.173 -4.634 -15.036 1.00 0.33 H new ATOM 0 HB2 ALA A 38 8.649 -3.783 -14.522 1.00 0.33 H new ATOM 0 HB3 ALA A 38 8.559 -5.556 -14.407 1.00 0.33 H new ATOM 566 N SER A 39 6.761 -6.458 -11.646 1.00 0.21 N ATOM 567 CA SER A 39 5.909 -7.577 -11.288 1.00 0.23 C ATOM 568 C SER A 39 6.067 -7.914 -9.810 1.00 0.20 C ATOM 569 O SER A 39 5.865 -9.059 -9.404 1.00 0.25 O ATOM 570 CB SER A 39 6.266 -8.793 -12.148 1.00 0.32 C ATOM 571 OG SER A 39 6.009 -8.546 -13.523 1.00 1.15 O ATOM 0 H SER A 39 7.598 -6.364 -11.070 1.00 0.21 H new ATOM 0 HA SER A 39 4.870 -7.303 -11.470 1.00 0.23 H new ATOM 0 HB2 SER A 39 7.319 -9.041 -12.011 1.00 0.32 H new ATOM 0 HB3 SER A 39 5.689 -9.657 -11.817 1.00 0.32 H new ATOM 0 HG SER A 39 6.248 -9.338 -14.048 1.00 1.15 H new ATOM 577 N THR A 40 6.413 -6.898 -9.012 1.00 0.14 N ATOM 578 CA THR A 40 6.727 -7.072 -7.587 1.00 0.13 C ATOM 579 C THR A 40 7.679 -8.247 -7.376 1.00 0.16 C ATOM 580 O THR A 40 7.602 -8.965 -6.379 1.00 0.22 O ATOM 581 CB THR A 40 5.450 -7.253 -6.731 1.00 0.14 C ATOM 582 OG1 THR A 40 4.668 -8.358 -7.202 1.00 0.18 O ATOM 583 CG2 THR A 40 4.609 -5.988 -6.765 1.00 0.11 C ATOM 0 H THR A 40 6.484 -5.933 -9.334 1.00 0.14 H new ATOM 0 HA THR A 40 7.221 -6.158 -7.256 1.00 0.13 H new ATOM 0 HB THR A 40 5.761 -7.455 -5.706 1.00 0.14 H new ATOM 0 HG1 THR A 40 5.213 -8.914 -7.797 1.00 0.18 H new ATOM 0 HG21 THR A 40 3.714 -6.130 -6.159 1.00 0.11 H new ATOM 0 HG22 THR A 40 5.189 -5.155 -6.367 1.00 0.11 H new ATOM 0 HG23 THR A 40 4.320 -5.771 -7.793 1.00 0.11 H new ATOM 591 N GLU A 41 8.593 -8.400 -8.327 1.00 0.21 N ATOM 592 CA GLU A 41 9.472 -9.559 -8.410 1.00 0.26 C ATOM 593 C GLU A 41 10.307 -9.761 -7.148 1.00 0.25 C ATOM 594 O GLU A 41 10.475 -10.889 -6.691 1.00 0.40 O ATOM 595 CB GLU A 41 10.386 -9.442 -9.638 1.00 0.37 C ATOM 596 CG GLU A 41 11.105 -8.102 -9.766 1.00 0.47 C ATOM 597 CD GLU A 41 10.351 -7.104 -10.628 1.00 1.06 C ATOM 598 OE1 GLU A 41 9.154 -6.864 -10.373 1.00 1.37 O ATOM 599 OE2 GLU A 41 10.959 -6.543 -11.561 1.00 1.58 O ATOM 0 H GLU A 41 8.746 -7.717 -9.069 1.00 0.21 H new ATOM 0 HA GLU A 41 8.833 -10.436 -8.509 1.00 0.26 H new ATOM 0 HB2 GLU A 41 11.130 -10.237 -9.598 1.00 0.37 H new ATOM 0 HB3 GLU A 41 9.790 -9.608 -10.536 1.00 0.37 H new ATOM 0 HG2 GLU A 41 11.251 -7.678 -8.773 1.00 0.47 H new ATOM 0 HG3 GLU A 41 12.095 -8.266 -10.191 1.00 0.47 H new ATOM 606 N SER A 42 10.816 -8.680 -6.577 1.00 0.27 N ATOM 607 CA SER A 42 11.709 -8.796 -5.435 1.00 0.32 C ATOM 608 C SER A 42 11.158 -8.065 -4.214 1.00 0.28 C ATOM 609 O SER A 42 11.890 -7.377 -3.501 1.00 0.41 O ATOM 610 CB SER A 42 13.093 -8.262 -5.808 1.00 0.45 C ATOM 611 OG SER A 42 13.563 -8.878 -6.998 1.00 1.23 O ATOM 0 H SER A 42 10.629 -7.724 -6.881 1.00 0.27 H new ATOM 0 HA SER A 42 11.791 -9.850 -5.169 1.00 0.32 H new ATOM 0 HB2 SER A 42 13.047 -7.182 -5.945 1.00 0.45 H new ATOM 0 HB3 SER A 42 13.793 -8.450 -4.994 1.00 0.45 H new ATOM 0 HG SER A 42 14.449 -8.523 -7.222 1.00 1.23 H new ATOM 617 N LEU A 43 9.862 -8.195 -3.995 1.00 0.16 N ATOM 618 CA LEU A 43 9.232 -7.623 -2.823 1.00 0.12 C ATOM 619 C LEU A 43 8.788 -8.680 -1.830 1.00 0.13 C ATOM 620 O LEU A 43 8.801 -9.880 -2.117 1.00 0.19 O ATOM 621 CB LEU A 43 8.034 -6.798 -3.246 1.00 0.09 C ATOM 622 CG LEU A 43 8.388 -5.521 -3.979 1.00 0.08 C ATOM 623 CD1 LEU A 43 7.163 -4.924 -4.607 1.00 0.08 C ATOM 624 CD2 LEU A 43 9.015 -4.538 -3.021 1.00 0.10 C ATOM 0 H LEU A 43 9.225 -8.694 -4.617 1.00 0.16 H new ATOM 0 HA LEU A 43 9.974 -6.997 -2.327 1.00 0.12 H new ATOM 0 HB2 LEU A 43 7.396 -7.407 -3.887 1.00 0.09 H new ATOM 0 HB3 LEU A 43 7.450 -6.546 -2.361 1.00 0.09 H new ATOM 0 HG LEU A 43 9.103 -5.753 -4.768 1.00 0.08 H new ATOM 0 HD11 LEU A 43 7.433 -4.007 -5.130 1.00 0.08 H new ATOM 0 HD12 LEU A 43 6.735 -5.633 -5.315 1.00 0.08 H new ATOM 0 HD13 LEU A 43 6.430 -4.698 -3.832 1.00 0.08 H new ATOM 0 HD21 LEU A 43 9.268 -3.621 -3.554 1.00 0.10 H new ATOM 0 HD22 LEU A 43 8.311 -4.310 -2.221 1.00 0.10 H new ATOM 0 HD23 LEU A 43 9.920 -4.971 -2.595 1.00 0.10 H new ATOM 636 N ASP A 44 8.387 -8.207 -0.664 1.00 0.10 N ATOM 637 CA ASP A 44 7.850 -9.055 0.381 1.00 0.12 C ATOM 638 C ASP A 44 6.735 -8.306 1.081 1.00 0.12 C ATOM 639 O ASP A 44 6.825 -7.093 1.270 1.00 0.19 O ATOM 640 CB ASP A 44 8.926 -9.406 1.406 1.00 0.14 C ATOM 641 CG ASP A 44 8.688 -10.749 2.061 1.00 0.19 C ATOM 642 OD1 ASP A 44 9.473 -11.686 1.809 1.00 0.35 O ATOM 643 OD2 ASP A 44 7.714 -10.876 2.830 1.00 0.29 O ATOM 0 H ASP A 44 8.426 -7.218 -0.416 1.00 0.10 H new ATOM 0 HA ASP A 44 7.482 -9.978 -0.067 1.00 0.12 H new ATOM 0 HB2 ASP A 44 9.900 -9.412 0.917 1.00 0.14 H new ATOM 0 HB3 ASP A 44 8.958 -8.632 2.173 1.00 0.14 H new ATOM 648 N THR A 45 5.685 -9.006 1.456 1.00 0.09 N ATOM 649 CA THR A 45 4.599 -8.381 2.183 1.00 0.08 C ATOM 650 C THR A 45 4.742 -8.631 3.673 1.00 0.08 C ATOM 651 O THR A 45 4.017 -8.059 4.481 1.00 0.11 O ATOM 652 CB THR A 45 3.233 -8.884 1.699 1.00 0.09 C ATOM 653 OG1 THR A 45 3.283 -10.293 1.448 1.00 0.15 O ATOM 654 CG2 THR A 45 2.804 -8.156 0.446 1.00 0.09 C ATOM 0 H THR A 45 5.560 -10.001 1.271 1.00 0.09 H new ATOM 0 HA THR A 45 4.653 -7.309 1.992 1.00 0.08 H new ATOM 0 HB THR A 45 2.503 -8.686 2.483 1.00 0.09 H new ATOM 0 HG1 THR A 45 3.223 -10.456 0.483 1.00 0.15 H new ATOM 0 HG21 THR A 45 1.833 -8.530 0.122 1.00 0.09 H new ATOM 0 HG22 THR A 45 2.731 -7.088 0.652 1.00 0.09 H new ATOM 0 HG23 THR A 45 3.538 -8.324 -0.342 1.00 0.09 H new ATOM 662 N HIS A 46 5.693 -9.481 4.026 1.00 0.07 N ATOM 663 CA HIS A 46 5.944 -9.811 5.419 1.00 0.08 C ATOM 664 C HIS A 46 7.225 -9.134 5.893 1.00 0.08 C ATOM 665 O HIS A 46 7.626 -9.271 7.047 1.00 0.12 O ATOM 666 CB HIS A 46 6.052 -11.329 5.608 1.00 0.12 C ATOM 667 CG HIS A 46 4.776 -12.071 5.359 1.00 0.18 C ATOM 668 ND1 HIS A 46 4.167 -12.861 6.311 1.00 0.27 N ATOM 669 CD2 HIS A 46 4.002 -12.156 4.253 1.00 0.25 C ATOM 670 CE1 HIS A 46 3.078 -13.400 5.799 1.00 0.34 C ATOM 671 NE2 HIS A 46 2.954 -12.988 4.554 1.00 0.33 N ATOM 0 H HIS A 46 6.306 -9.956 3.364 1.00 0.07 H new ATOM 0 HA HIS A 46 5.106 -9.449 6.014 1.00 0.08 H new ATOM 0 HB2 HIS A 46 6.820 -11.714 4.937 1.00 0.12 H new ATOM 0 HB3 HIS A 46 6.386 -11.534 6.625 1.00 0.12 H new ATOM 0 HD2 HIS A 46 4.177 -11.661 3.309 1.00 0.25 H new ATOM 0 HE1 HIS A 46 2.402 -14.067 6.314 1.00 0.34 H new ATOM 0 HE2 HIS A 46 2.200 -13.246 3.917 1.00 0.33 H new ATOM 680 N GLU A 47 7.862 -8.394 4.993 1.00 0.08 N ATOM 681 CA GLU A 47 9.068 -7.662 5.328 1.00 0.08 C ATOM 682 C GLU A 47 8.790 -6.176 5.159 1.00 0.07 C ATOM 683 O GLU A 47 7.976 -5.779 4.322 1.00 0.07 O ATOM 684 CB GLU A 47 10.247 -8.133 4.463 1.00 0.10 C ATOM 685 CG GLU A 47 10.656 -7.174 3.361 1.00 0.12 C ATOM 686 CD GLU A 47 11.668 -7.784 2.410 1.00 0.33 C ATOM 687 OE1 GLU A 47 11.584 -7.516 1.192 1.00 0.55 O ATOM 688 OE2 GLU A 47 12.537 -8.558 2.868 1.00 0.57 O ATOM 0 H GLU A 47 7.559 -8.288 4.025 1.00 0.08 H new ATOM 0 HA GLU A 47 9.351 -7.851 6.364 1.00 0.08 H new ATOM 0 HB2 GLU A 47 11.107 -8.307 5.110 1.00 0.10 H new ATOM 0 HB3 GLU A 47 9.988 -9.091 4.013 1.00 0.10 H new ATOM 0 HG2 GLU A 47 9.772 -6.870 2.801 1.00 0.12 H new ATOM 0 HG3 GLU A 47 11.077 -6.272 3.806 1.00 0.12 H new ATOM 695 N SER A 48 9.440 -5.365 5.969 1.00 0.07 N ATOM 696 CA SER A 48 9.105 -3.957 6.060 1.00 0.07 C ATOM 697 C SER A 48 9.834 -3.154 4.992 1.00 0.06 C ATOM 698 O SER A 48 10.954 -3.482 4.613 1.00 0.09 O ATOM 699 CB SER A 48 9.463 -3.443 7.450 1.00 0.11 C ATOM 700 OG SER A 48 9.071 -4.376 8.446 1.00 0.54 O ATOM 0 H SER A 48 10.206 -5.657 6.576 1.00 0.07 H new ATOM 0 HA SER A 48 8.035 -3.837 5.893 1.00 0.07 H new ATOM 0 HB2 SER A 48 10.537 -3.266 7.513 1.00 0.11 H new ATOM 0 HB3 SER A 48 8.972 -2.486 7.627 1.00 0.11 H new ATOM 0 HG SER A 48 9.310 -4.030 9.331 1.00 0.54 H new ATOM 706 N PHE A 49 9.169 -2.094 4.525 1.00 0.05 N ATOM 707 CA PHE A 49 9.664 -1.233 3.441 1.00 0.05 C ATOM 708 C PHE A 49 11.068 -0.729 3.710 1.00 0.06 C ATOM 709 O PHE A 49 11.801 -0.393 2.781 1.00 0.06 O ATOM 710 CB PHE A 49 8.742 -0.039 3.236 1.00 0.05 C ATOM 711 CG PHE A 49 7.349 -0.411 2.844 1.00 0.03 C ATOM 712 CD1 PHE A 49 7.002 -0.500 1.513 1.00 0.04 C ATOM 713 CD2 PHE A 49 6.394 -0.693 3.803 1.00 0.04 C ATOM 714 CE1 PHE A 49 5.735 -0.865 1.141 1.00 0.05 C ATOM 715 CE2 PHE A 49 5.116 -1.056 3.435 1.00 0.05 C ATOM 716 CZ PHE A 49 4.756 -1.056 2.137 1.00 0.04 C ATOM 0 H PHE A 49 8.262 -1.804 4.891 1.00 0.05 H new ATOM 0 HA PHE A 49 9.683 -1.846 2.540 1.00 0.05 H new ATOM 0 HB2 PHE A 49 8.707 0.543 4.157 1.00 0.05 H new ATOM 0 HB3 PHE A 49 9.165 0.607 2.467 1.00 0.05 H new ATOM 0 HD1 PHE A 49 7.738 -0.279 0.754 1.00 0.04 H new ATOM 0 HD2 PHE A 49 6.651 -0.628 4.850 1.00 0.04 H new ATOM 0 HE1 PHE A 49 5.490 -1.005 0.099 1.00 0.05 H new ATOM 0 HE2 PHE A 49 4.400 -1.342 4.191 1.00 0.05 H new ATOM 0 HZ PHE A 49 3.722 -1.202 1.861 1.00 0.04 H new ATOM 726 N LYS A 50 11.402 -0.623 4.982 1.00 0.07 N ATOM 727 CA LYS A 50 12.760 -0.345 5.399 1.00 0.09 C ATOM 728 C LYS A 50 13.733 -1.256 4.671 1.00 0.09 C ATOM 729 O LYS A 50 14.704 -0.801 4.065 1.00 0.13 O ATOM 730 CB LYS A 50 12.875 -0.561 6.893 1.00 0.14 C ATOM 731 CG LYS A 50 14.132 0.019 7.472 1.00 1.25 C ATOM 732 CD LYS A 50 14.065 0.134 8.977 1.00 2.09 C ATOM 733 CE LYS A 50 13.797 -1.210 9.619 1.00 2.22 C ATOM 734 NZ LYS A 50 13.798 -1.129 11.104 1.00 2.98 N ATOM 0 H LYS A 50 10.741 -0.727 5.752 1.00 0.07 H new ATOM 0 HA LYS A 50 13.005 0.689 5.156 1.00 0.09 H new ATOM 0 HB2 LYS A 50 12.013 -0.113 7.387 1.00 0.14 H new ATOM 0 HB3 LYS A 50 12.843 -1.630 7.104 1.00 0.14 H new ATOM 0 HG2 LYS A 50 14.981 -0.606 7.194 1.00 1.25 H new ATOM 0 HG3 LYS A 50 14.308 1.005 7.041 1.00 1.25 H new ATOM 0 HD2 LYS A 50 15.003 0.540 9.355 1.00 2.09 H new ATOM 0 HD3 LYS A 50 13.279 0.836 9.256 1.00 2.09 H new ATOM 0 HE2 LYS A 50 12.834 -1.589 9.277 1.00 2.22 H new ATOM 0 HE3 LYS A 50 14.554 -1.924 9.294 1.00 2.22 H new ATOM 0 HZ1 LYS A 50 13.611 -2.071 11.503 1.00 2.98 H new ATOM 0 HZ2 LYS A 50 14.725 -0.792 11.433 1.00 2.98 H new ATOM 0 HZ3 LYS A 50 13.059 -0.468 11.416 1.00 2.98 H new ATOM 748 N ASP A 51 13.435 -2.541 4.722 1.00 0.10 N ATOM 749 CA ASP A 51 14.236 -3.559 4.047 1.00 0.12 C ATOM 750 C ASP A 51 14.113 -3.429 2.527 1.00 0.12 C ATOM 751 O ASP A 51 15.077 -3.648 1.792 1.00 0.20 O ATOM 752 CB ASP A 51 13.801 -4.958 4.498 1.00 0.18 C ATOM 753 CG ASP A 51 14.722 -6.059 3.998 1.00 0.26 C ATOM 754 OD1 ASP A 51 15.362 -6.732 4.835 1.00 0.45 O ATOM 755 OD2 ASP A 51 14.815 -6.263 2.769 1.00 0.58 O ATOM 0 H ASP A 51 12.633 -2.914 5.230 1.00 0.10 H new ATOM 0 HA ASP A 51 15.281 -3.409 4.318 1.00 0.12 H new ATOM 0 HB2 ASP A 51 13.767 -4.988 5.587 1.00 0.18 H new ATOM 0 HB3 ASP A 51 12.789 -5.150 4.142 1.00 0.18 H new ATOM 760 N LEU A 52 12.927 -3.025 2.070 1.00 0.08 N ATOM 761 CA LEU A 52 12.643 -2.866 0.646 1.00 0.07 C ATOM 762 C LEU A 52 13.485 -1.745 0.069 1.00 0.08 C ATOM 763 O LEU A 52 13.674 -1.643 -1.141 1.00 0.11 O ATOM 764 CB LEU A 52 11.157 -2.567 0.427 1.00 0.06 C ATOM 765 CG LEU A 52 10.206 -3.770 0.479 1.00 0.07 C ATOM 766 CD1 LEU A 52 10.257 -4.446 1.820 1.00 0.09 C ATOM 767 CD2 LEU A 52 8.781 -3.350 0.201 1.00 0.08 C ATOM 0 H LEU A 52 12.139 -2.800 2.677 1.00 0.08 H new ATOM 0 HA LEU A 52 12.892 -3.797 0.137 1.00 0.07 H new ATOM 0 HB2 LEU A 52 10.838 -1.846 1.180 1.00 0.06 H new ATOM 0 HB3 LEU A 52 11.045 -2.084 -0.544 1.00 0.06 H new ATOM 0 HG LEU A 52 10.536 -4.468 -0.290 1.00 0.07 H new ATOM 0 HD11 LEU A 52 9.573 -5.294 1.826 1.00 0.09 H new ATOM 0 HD12 LEU A 52 11.271 -4.796 2.013 1.00 0.09 H new ATOM 0 HD13 LEU A 52 9.964 -3.738 2.596 1.00 0.09 H new ATOM 0 HD21 LEU A 52 8.129 -4.223 0.244 1.00 0.08 H new ATOM 0 HD22 LEU A 52 8.464 -2.623 0.948 1.00 0.08 H new ATOM 0 HD23 LEU A 52 8.721 -2.901 -0.790 1.00 0.08 H new ATOM 779 N GLY A 53 13.991 -0.909 0.956 1.00 0.06 N ATOM 780 CA GLY A 53 14.890 0.134 0.556 1.00 0.06 C ATOM 781 C GLY A 53 14.267 1.507 0.607 1.00 0.07 C ATOM 782 O GLY A 53 14.845 2.466 0.096 1.00 0.12 O ATOM 0 H GLY A 53 13.789 -0.939 1.955 1.00 0.06 H new ATOM 0 HA2 GLY A 53 15.768 0.116 1.202 1.00 0.06 H new ATOM 0 HA3 GLY A 53 15.237 -0.063 -0.458 1.00 0.06 H new ATOM 786 N PHE A 54 13.091 1.621 1.212 1.00 0.05 N ATOM 787 CA PHE A 54 12.422 2.906 1.284 1.00 0.05 C ATOM 788 C PHE A 54 13.053 3.837 2.313 1.00 0.07 C ATOM 789 O PHE A 54 13.732 3.401 3.247 1.00 0.12 O ATOM 790 CB PHE A 54 10.930 2.724 1.543 1.00 0.04 C ATOM 791 CG PHE A 54 10.238 2.125 0.366 1.00 0.04 C ATOM 792 CD1 PHE A 54 9.649 2.926 -0.590 1.00 0.04 C ATOM 793 CD2 PHE A 54 10.151 0.757 0.236 1.00 0.05 C ATOM 794 CE1 PHE A 54 8.978 2.373 -1.656 1.00 0.06 C ATOM 795 CE2 PHE A 54 9.491 0.191 -0.826 1.00 0.06 C ATOM 796 CZ PHE A 54 9.014 1.029 -1.861 1.00 0.04 C ATOM 0 H PHE A 54 12.590 0.850 1.653 1.00 0.05 H new ATOM 0 HA PHE A 54 12.548 3.387 0.314 1.00 0.05 H new ATOM 0 HB2 PHE A 54 10.787 2.085 2.414 1.00 0.04 H new ATOM 0 HB3 PHE A 54 10.481 3.689 1.778 1.00 0.04 H new ATOM 0 HD1 PHE A 54 9.715 4.000 -0.501 1.00 0.04 H new ATOM 0 HD2 PHE A 54 10.608 0.121 0.980 1.00 0.05 H new ATOM 0 HE1 PHE A 54 8.422 3.007 -2.331 1.00 0.06 H new ATOM 0 HE2 PHE A 54 9.338 -0.877 -0.871 1.00 0.06 H new ATOM 0 HZ PHE A 54 8.684 0.608 -2.799 1.00 0.04 H new ATOM 806 N ASP A 55 12.804 5.123 2.121 1.00 0.08 N ATOM 807 CA ASP A 55 13.426 6.187 2.901 1.00 0.12 C ATOM 808 C ASP A 55 12.601 7.460 2.789 1.00 0.09 C ATOM 809 O ASP A 55 11.475 7.428 2.297 1.00 0.08 O ATOM 810 CB ASP A 55 14.847 6.468 2.403 1.00 0.22 C ATOM 811 CG ASP A 55 14.959 6.495 0.886 1.00 0.76 C ATOM 812 OD1 ASP A 55 16.043 6.175 0.347 1.00 1.08 O ATOM 813 OD2 ASP A 55 13.959 6.841 0.223 1.00 1.05 O ATOM 0 H ASP A 55 12.156 5.464 1.411 1.00 0.08 H new ATOM 0 HA ASP A 55 13.472 5.863 3.941 1.00 0.12 H new ATOM 0 HB2 ASP A 55 15.182 7.426 2.802 1.00 0.22 H new ATOM 0 HB3 ASP A 55 15.520 5.706 2.797 1.00 0.22 H new ATOM 818 N SER A 56 13.177 8.587 3.200 1.00 0.12 N ATOM 819 CA SER A 56 12.509 9.879 3.090 1.00 0.13 C ATOM 820 C SER A 56 12.582 10.415 1.652 1.00 0.12 C ATOM 821 O SER A 56 12.711 11.618 1.418 1.00 0.14 O ATOM 822 CB SER A 56 13.125 10.869 4.084 1.00 0.18 C ATOM 823 OG SER A 56 14.542 10.848 4.018 1.00 1.18 O ATOM 0 H SER A 56 14.108 8.630 3.614 1.00 0.12 H new ATOM 0 HA SER A 56 11.455 9.752 3.336 1.00 0.13 H new ATOM 0 HB2 SER A 56 12.763 11.875 3.871 1.00 0.18 H new ATOM 0 HB3 SER A 56 12.802 10.622 5.095 1.00 0.18 H new ATOM 0 HG SER A 56 14.909 11.490 4.661 1.00 1.18 H new ATOM 829 N LEU A 57 12.469 9.488 0.705 1.00 0.11 N ATOM 830 CA LEU A 57 12.486 9.765 -0.720 1.00 0.11 C ATOM 831 C LEU A 57 11.521 8.830 -1.440 1.00 0.08 C ATOM 832 O LEU A 57 10.514 9.258 -2.006 1.00 0.08 O ATOM 833 CB LEU A 57 13.883 9.517 -1.256 1.00 0.14 C ATOM 834 CG LEU A 57 14.991 10.267 -0.534 1.00 0.19 C ATOM 835 CD1 LEU A 57 16.349 9.727 -0.940 1.00 0.24 C ATOM 836 CD2 LEU A 57 14.900 11.756 -0.813 1.00 0.21 C ATOM 0 H LEU A 57 12.360 8.497 0.918 1.00 0.11 H new ATOM 0 HA LEU A 57 12.190 10.801 -0.887 1.00 0.11 H new ATOM 0 HB2 LEU A 57 14.093 8.449 -1.201 1.00 0.14 H new ATOM 0 HB3 LEU A 57 13.906 9.793 -2.310 1.00 0.14 H new ATOM 0 HG LEU A 57 14.868 10.114 0.538 1.00 0.19 H new ATOM 0 HD11 LEU A 57 17.131 10.275 -0.414 1.00 0.24 H new ATOM 0 HD12 LEU A 57 16.412 8.670 -0.683 1.00 0.24 H new ATOM 0 HD13 LEU A 57 16.482 9.848 -2.015 1.00 0.24 H new ATOM 0 HD21 LEU A 57 15.702 12.274 -0.287 1.00 0.21 H new ATOM 0 HD22 LEU A 57 14.996 11.932 -1.884 1.00 0.21 H new ATOM 0 HD23 LEU A 57 13.937 12.133 -0.468 1.00 0.21 H new ATOM 848 N THR A 58 11.846 7.542 -1.398 1.00 0.06 N ATOM 849 CA THR A 58 11.065 6.517 -2.079 1.00 0.05 C ATOM 850 C THR A 58 9.727 6.283 -1.403 1.00 0.04 C ATOM 851 O THR A 58 8.709 6.108 -2.071 1.00 0.04 O ATOM 852 CB THR A 58 11.832 5.190 -2.138 1.00 0.05 C ATOM 853 OG1 THR A 58 12.476 4.947 -0.882 1.00 0.07 O ATOM 854 CG2 THR A 58 12.853 5.205 -3.256 1.00 0.07 C ATOM 0 H THR A 58 12.655 7.181 -0.893 1.00 0.06 H new ATOM 0 HA THR A 58 10.887 6.883 -3.090 1.00 0.05 H new ATOM 0 HB THR A 58 11.122 4.388 -2.339 1.00 0.05 H new ATOM 0 HG1 THR A 58 13.254 5.537 -0.794 1.00 0.07 H new ATOM 0 HG21 THR A 58 13.384 4.253 -3.277 1.00 0.07 H new ATOM 0 HG22 THR A 58 12.347 5.359 -4.209 1.00 0.07 H new ATOM 0 HG23 THR A 58 13.565 6.013 -3.088 1.00 0.07 H new ATOM 862 N ALA A 59 9.730 6.273 -0.078 1.00 0.04 N ATOM 863 CA ALA A 59 8.501 6.132 0.678 1.00 0.04 C ATOM 864 C ALA A 59 7.536 7.231 0.297 1.00 0.04 C ATOM 865 O ALA A 59 6.329 7.043 0.292 1.00 0.05 O ATOM 866 CB ALA A 59 8.781 6.198 2.170 1.00 0.04 C ATOM 0 H ALA A 59 10.571 6.361 0.493 1.00 0.04 H new ATOM 0 HA ALA A 59 8.061 5.162 0.445 1.00 0.04 H new ATOM 0 HB1 ALA A 59 7.847 6.090 2.721 1.00 0.04 H new ATOM 0 HB2 ALA A 59 9.461 5.393 2.449 1.00 0.04 H new ATOM 0 HB3 ALA A 59 9.237 7.158 2.413 1.00 0.04 H new ATOM 872 N LEU A 60 8.099 8.378 -0.029 1.00 0.05 N ATOM 873 CA LEU A 60 7.331 9.549 -0.389 1.00 0.07 C ATOM 874 C LEU A 60 6.597 9.336 -1.699 1.00 0.06 C ATOM 875 O LEU A 60 5.406 9.624 -1.792 1.00 0.07 O ATOM 876 CB LEU A 60 8.246 10.771 -0.476 1.00 0.09 C ATOM 877 CG LEU A 60 8.763 11.314 0.867 1.00 0.13 C ATOM 878 CD1 LEU A 60 7.621 11.850 1.694 1.00 0.46 C ATOM 879 CD2 LEU A 60 9.489 10.248 1.665 1.00 0.36 C ATOM 0 H LEU A 60 9.108 8.522 -0.051 1.00 0.05 H new ATOM 0 HA LEU A 60 6.585 9.724 0.387 1.00 0.07 H new ATOM 0 HB2 LEU A 60 9.104 10.516 -1.098 1.00 0.09 H new ATOM 0 HB3 LEU A 60 7.708 11.569 -0.987 1.00 0.09 H new ATOM 0 HG LEU A 60 9.466 12.115 0.637 1.00 0.13 H new ATOM 0 HD11 LEU A 60 8.005 12.230 2.641 1.00 0.46 H new ATOM 0 HD12 LEU A 60 7.127 12.657 1.152 1.00 0.46 H new ATOM 0 HD13 LEU A 60 6.905 11.051 1.887 1.00 0.46 H new ATOM 0 HD21 LEU A 60 9.838 10.673 2.606 1.00 0.36 H new ATOM 0 HD22 LEU A 60 8.809 9.421 1.870 1.00 0.36 H new ATOM 0 HD23 LEU A 60 10.342 9.883 1.093 1.00 0.36 H new ATOM 891 N GLU A 61 7.294 8.818 -2.705 1.00 0.05 N ATOM 892 CA GLU A 61 6.652 8.544 -3.983 1.00 0.05 C ATOM 893 C GLU A 61 5.780 7.302 -3.896 1.00 0.05 C ATOM 894 O GLU A 61 4.793 7.189 -4.606 1.00 0.06 O ATOM 895 CB GLU A 61 7.667 8.403 -5.117 1.00 0.07 C ATOM 896 CG GLU A 61 8.914 7.631 -4.745 1.00 0.11 C ATOM 897 CD GLU A 61 9.892 7.531 -5.894 1.00 0.25 C ATOM 898 OE1 GLU A 61 9.921 6.485 -6.571 1.00 0.37 O ATOM 899 OE2 GLU A 61 10.635 8.504 -6.132 1.00 0.44 O ATOM 0 H GLU A 61 8.286 8.583 -2.662 1.00 0.05 H new ATOM 0 HA GLU A 61 6.020 9.402 -4.212 1.00 0.05 H new ATOM 0 HB2 GLU A 61 7.185 7.908 -5.960 1.00 0.07 H new ATOM 0 HB3 GLU A 61 7.957 9.398 -5.455 1.00 0.07 H new ATOM 0 HG2 GLU A 61 9.400 8.116 -3.899 1.00 0.11 H new ATOM 0 HG3 GLU A 61 8.635 6.629 -4.420 1.00 0.11 H new ATOM 906 N LEU A 62 6.141 6.372 -3.024 1.00 0.04 N ATOM 907 CA LEU A 62 5.296 5.210 -2.774 1.00 0.03 C ATOM 908 C LEU A 62 4.009 5.624 -2.097 1.00 0.04 C ATOM 909 O LEU A 62 2.924 5.204 -2.486 1.00 0.05 O ATOM 910 CB LEU A 62 5.979 4.207 -1.878 1.00 0.03 C ATOM 911 CG LEU A 62 5.071 3.065 -1.450 1.00 0.03 C ATOM 912 CD1 LEU A 62 4.548 2.324 -2.658 1.00 0.03 C ATOM 913 CD2 LEU A 62 5.810 2.140 -0.528 1.00 0.04 C ATOM 0 H LEU A 62 7.004 6.397 -2.482 1.00 0.04 H new ATOM 0 HA LEU A 62 5.094 4.757 -3.745 1.00 0.03 H new ATOM 0 HB2 LEU A 62 6.846 3.798 -2.397 1.00 0.03 H new ATOM 0 HB3 LEU A 62 6.351 4.718 -0.990 1.00 0.03 H new ATOM 0 HG LEU A 62 4.215 3.475 -0.913 1.00 0.03 H new ATOM 0 HD11 LEU A 62 3.900 1.510 -2.333 1.00 0.03 H new ATOM 0 HD12 LEU A 62 3.981 3.010 -3.288 1.00 0.03 H new ATOM 0 HD13 LEU A 62 5.385 1.917 -3.226 1.00 0.03 H new ATOM 0 HD21 LEU A 62 5.152 1.325 -0.226 1.00 0.04 H new ATOM 0 HD22 LEU A 62 6.680 1.732 -1.042 1.00 0.04 H new ATOM 0 HD23 LEU A 62 6.135 2.690 0.355 1.00 0.04 H new ATOM 925 N ARG A 63 4.152 6.437 -1.069 1.00 0.05 N ATOM 926 CA ARG A 63 3.021 6.970 -0.355 1.00 0.06 C ATOM 927 C ARG A 63 2.153 7.690 -1.358 1.00 0.06 C ATOM 928 O ARG A 63 0.940 7.513 -1.403 1.00 0.08 O ATOM 929 CB ARG A 63 3.525 7.930 0.716 1.00 0.10 C ATOM 930 CG ARG A 63 2.477 8.896 1.226 1.00 0.15 C ATOM 931 CD ARG A 63 3.091 10.260 1.491 1.00 0.43 C ATOM 932 NE ARG A 63 3.760 10.792 0.301 1.00 0.21 N ATOM 933 CZ ARG A 63 3.448 11.950 -0.274 1.00 0.52 C ATOM 934 NH1 ARG A 63 2.518 12.732 0.260 1.00 0.74 N ATOM 935 NH2 ARG A 63 4.074 12.334 -1.381 1.00 0.76 N ATOM 0 H ARG A 63 5.056 6.743 -0.710 1.00 0.05 H new ATOM 0 HA ARG A 63 2.444 6.184 0.133 1.00 0.06 H new ATOM 0 HB2 ARG A 63 3.909 7.351 1.556 1.00 0.10 H new ATOM 0 HB3 ARG A 63 4.362 8.499 0.313 1.00 0.10 H new ATOM 0 HG2 ARG A 63 1.674 8.989 0.495 1.00 0.15 H new ATOM 0 HG3 ARG A 63 2.032 8.508 2.142 1.00 0.15 H new ATOM 0 HD2 ARG A 63 2.314 10.953 1.812 1.00 0.43 H new ATOM 0 HD3 ARG A 63 3.808 10.184 2.309 1.00 0.43 H new ATOM 0 HE ARG A 63 4.512 10.240 -0.112 1.00 0.21 H new ATOM 0 HH11 ARG A 63 2.040 12.446 1.114 1.00 0.74 H new ATOM 0 HH12 ARG A 63 2.281 13.619 -0.184 1.00 0.74 H new ATOM 0 HH21 ARG A 63 4.795 11.740 -1.791 1.00 0.76 H new ATOM 0 HH22 ARG A 63 3.834 13.222 -1.821 1.00 0.76 H new ATOM 949 N ASP A 64 2.831 8.453 -2.205 1.00 0.06 N ATOM 950 CA ASP A 64 2.209 9.154 -3.310 1.00 0.07 C ATOM 951 C ASP A 64 1.461 8.178 -4.205 1.00 0.06 C ATOM 952 O ASP A 64 0.328 8.434 -4.615 1.00 0.07 O ATOM 953 CB ASP A 64 3.283 9.873 -4.109 1.00 0.09 C ATOM 954 CG ASP A 64 2.710 10.761 -5.192 1.00 0.19 C ATOM 955 OD1 ASP A 64 2.723 10.354 -6.370 1.00 0.32 O ATOM 956 OD2 ASP A 64 2.227 11.864 -4.862 1.00 0.39 O ATOM 0 H ASP A 64 3.838 8.601 -2.140 1.00 0.06 H new ATOM 0 HA ASP A 64 1.494 9.878 -2.920 1.00 0.07 H new ATOM 0 HB2 ASP A 64 3.890 10.476 -3.434 1.00 0.09 H new ATOM 0 HB3 ASP A 64 3.947 9.137 -4.562 1.00 0.09 H new ATOM 961 N HIS A 65 2.100 7.045 -4.481 1.00 0.05 N ATOM 962 CA HIS A 65 1.503 5.998 -5.284 1.00 0.05 C ATOM 963 C HIS A 65 0.231 5.480 -4.645 1.00 0.05 C ATOM 964 O HIS A 65 -0.762 5.308 -5.323 1.00 0.06 O ATOM 965 CB HIS A 65 2.471 4.843 -5.471 1.00 0.04 C ATOM 966 CG HIS A 65 3.648 5.140 -6.339 1.00 0.04 C ATOM 967 ND1 HIS A 65 4.870 4.592 -6.327 1.00 0.06 N flip ATOM 968 CD2 HIS A 65 3.671 6.099 -7.330 1.00 0.05 C flip ATOM 969 CE1 HIS A 65 5.616 5.210 -7.290 1.00 0.06 C flip ATOM 970 NE2 HIS A 65 4.875 6.116 -7.881 1.00 0.05 N flip ATOM 0 H HIS A 65 3.042 6.833 -4.153 1.00 0.05 H new ATOM 0 HA HIS A 65 1.264 6.430 -6.256 1.00 0.05 H new ATOM 0 HB2 HIS A 65 2.831 4.528 -4.491 1.00 0.04 H new ATOM 0 HB3 HIS A 65 1.928 3.999 -5.897 1.00 0.04 H new ATOM 0 HD2 HIS A 65 2.843 6.732 -7.611 1.00 0.05 H new ATOM 0 HE1 HIS A 65 6.646 4.989 -7.526 1.00 0.06 H new ATOM 0 HE2 HIS A 65 5.175 6.730 -8.638 1.00 0.05 H new ATOM 979 N LEU A 66 0.259 5.252 -3.334 1.00 0.04 N ATOM 980 CA LEU A 66 -0.886 4.666 -2.639 1.00 0.04 C ATOM 981 C LEU A 66 -2.083 5.601 -2.669 1.00 0.05 C ATOM 982 O LEU A 66 -3.215 5.170 -2.829 1.00 0.06 O ATOM 983 CB LEU A 66 -0.523 4.361 -1.192 1.00 0.05 C ATOM 984 CG LEU A 66 0.229 3.047 -0.935 1.00 0.18 C ATOM 985 CD1 LEU A 66 1.096 2.644 -2.113 1.00 0.44 C ATOM 986 CD2 LEU A 66 1.089 3.190 0.300 1.00 0.38 C ATOM 0 H LEU A 66 1.057 5.462 -2.734 1.00 0.04 H new ATOM 0 HA LEU A 66 -1.150 3.743 -3.154 1.00 0.04 H new ATOM 0 HB2 LEU A 66 0.086 5.182 -0.813 1.00 0.05 H new ATOM 0 HB3 LEU A 66 -1.442 4.348 -0.606 1.00 0.05 H new ATOM 0 HG LEU A 66 -0.515 2.264 -0.790 1.00 0.18 H new ATOM 0 HD11 LEU A 66 1.608 1.709 -1.885 1.00 0.44 H new ATOM 0 HD12 LEU A 66 0.471 2.509 -2.996 1.00 0.44 H new ATOM 0 HD13 LEU A 66 1.833 3.424 -2.306 1.00 0.44 H new ATOM 0 HD21 LEU A 66 1.622 2.257 0.482 1.00 0.38 H new ATOM 0 HD22 LEU A 66 1.808 3.996 0.152 1.00 0.38 H new ATOM 0 HD23 LEU A 66 0.458 3.420 1.158 1.00 0.38 H new ATOM 998 N GLN A 67 -1.825 6.883 -2.506 1.00 0.05 N ATOM 999 CA GLN A 67 -2.889 7.887 -2.504 1.00 0.07 C ATOM 1000 C GLN A 67 -3.442 8.061 -3.896 1.00 0.07 C ATOM 1001 O GLN A 67 -4.615 8.352 -4.080 1.00 0.10 O ATOM 1002 CB GLN A 67 -2.355 9.217 -2.019 1.00 0.07 C ATOM 1003 CG GLN A 67 -1.421 9.059 -0.856 1.00 0.08 C ATOM 1004 CD GLN A 67 -0.462 10.218 -0.698 1.00 0.11 C ATOM 1005 OE1 GLN A 67 -0.017 10.772 -1.814 1.00 0.14 O flip ATOM 1006 NE2 GLN A 67 -0.100 10.593 0.417 1.00 0.10 N flip ATOM 0 H GLN A 67 -0.888 7.262 -2.372 1.00 0.05 H new ATOM 0 HA GLN A 67 -3.679 7.546 -1.835 1.00 0.07 H new ATOM 0 HB2 GLN A 67 -1.835 9.718 -2.836 1.00 0.07 H new ATOM 0 HB3 GLN A 67 -3.188 9.858 -1.730 1.00 0.07 H new ATOM 0 HG2 GLN A 67 -2.005 8.952 0.058 1.00 0.08 H new ATOM 0 HG3 GLN A 67 -0.851 8.138 -0.979 1.00 0.08 H new ATOM 0 HE21 GLN A 67 -0.468 10.138 1.252 1.00 0.10 H new ATOM 0 HE22 GLN A 67 0.568 11.359 0.506 1.00 0.10 H new ATOM 1015 N THR A 68 -2.575 7.909 -4.872 1.00 0.06 N ATOM 1016 CA THR A 68 -2.963 7.931 -6.256 1.00 0.08 C ATOM 1017 C THR A 68 -3.738 6.666 -6.597 1.00 0.07 C ATOM 1018 O THR A 68 -4.789 6.701 -7.235 1.00 0.09 O ATOM 1019 CB THR A 68 -1.683 8.063 -7.101 1.00 0.11 C ATOM 1020 OG1 THR A 68 -1.333 9.445 -7.249 1.00 0.22 O ATOM 1021 CG2 THR A 68 -1.805 7.397 -8.459 1.00 0.10 C ATOM 0 H THR A 68 -1.576 7.766 -4.722 1.00 0.06 H new ATOM 0 HA THR A 68 -3.620 8.775 -6.467 1.00 0.08 H new ATOM 0 HB THR A 68 -0.889 7.540 -6.567 1.00 0.11 H new ATOM 0 HG1 THR A 68 -0.517 9.520 -7.786 1.00 0.22 H new ATOM 0 HG21 THR A 68 -0.873 7.522 -9.011 1.00 0.10 H new ATOM 0 HG22 THR A 68 -2.008 6.334 -8.326 1.00 0.10 H new ATOM 0 HG23 THR A 68 -2.621 7.856 -9.017 1.00 0.10 H new ATOM 1029 N ALA A 69 -3.187 5.560 -6.146 1.00 0.06 N ATOM 1030 CA ALA A 69 -3.777 4.249 -6.315 1.00 0.07 C ATOM 1031 C ALA A 69 -5.152 4.150 -5.676 1.00 0.10 C ATOM 1032 O ALA A 69 -6.105 3.704 -6.307 1.00 0.13 O ATOM 1033 CB ALA A 69 -2.857 3.216 -5.714 1.00 0.08 C ATOM 0 H ALA A 69 -2.300 5.546 -5.642 1.00 0.06 H new ATOM 0 HA ALA A 69 -3.906 4.071 -7.383 1.00 0.07 H new ATOM 0 HB1 ALA A 69 -3.293 2.225 -5.837 1.00 0.08 H new ATOM 0 HB2 ALA A 69 -1.891 3.252 -6.218 1.00 0.08 H new ATOM 0 HB3 ALA A 69 -2.721 3.424 -4.653 1.00 0.08 H new ATOM 1039 N THR A 70 -5.251 4.562 -4.424 1.00 0.10 N ATOM 1040 CA THR A 70 -6.486 4.393 -3.675 1.00 0.13 C ATOM 1041 C THR A 70 -7.396 5.596 -3.841 1.00 0.14 C ATOM 1042 O THR A 70 -8.619 5.467 -3.947 1.00 0.16 O ATOM 1043 CB THR A 70 -6.197 4.180 -2.179 1.00 0.13 C ATOM 1044 OG1 THR A 70 -5.585 5.355 -1.628 1.00 0.11 O ATOM 1045 CG2 THR A 70 -5.265 3.004 -1.990 1.00 0.13 C ATOM 0 H THR A 70 -4.497 5.013 -3.906 1.00 0.10 H new ATOM 0 HA THR A 70 -6.987 3.511 -4.073 1.00 0.13 H new ATOM 0 HB THR A 70 -7.139 3.982 -1.668 1.00 0.13 H new ATOM 0 HG1 THR A 70 -4.658 5.417 -1.939 1.00 0.11 H new ATOM 0 HG21 THR A 70 -5.068 2.863 -0.927 1.00 0.13 H new ATOM 0 HG22 THR A 70 -5.728 2.104 -2.396 1.00 0.13 H new ATOM 0 HG23 THR A 70 -4.327 3.196 -2.511 1.00 0.13 H new ATOM 1053 N GLY A 71 -6.779 6.760 -3.896 1.00 0.13 N ATOM 1054 CA GLY A 71 -7.520 8.000 -3.961 1.00 0.15 C ATOM 1055 C GLY A 71 -7.772 8.562 -2.581 1.00 0.19 C ATOM 1056 O GLY A 71 -8.504 9.540 -2.415 1.00 0.31 O ATOM 0 H GLY A 71 -5.765 6.871 -3.897 1.00 0.13 H new ATOM 0 HA2 GLY A 71 -6.966 8.726 -4.556 1.00 0.15 H new ATOM 0 HA3 GLY A 71 -8.471 7.832 -4.467 1.00 0.15 H new ATOM 1060 N LEU A 72 -7.153 7.933 -1.595 1.00 0.15 N ATOM 1061 CA LEU A 72 -7.331 8.293 -0.200 1.00 0.17 C ATOM 1062 C LEU A 72 -6.180 9.185 0.255 1.00 0.17 C ATOM 1063 O LEU A 72 -5.380 9.646 -0.564 1.00 0.18 O ATOM 1064 CB LEU A 72 -7.409 7.018 0.656 1.00 0.19 C ATOM 1065 CG LEU A 72 -8.746 6.243 0.624 1.00 0.26 C ATOM 1066 CD1 LEU A 72 -9.853 7.031 1.304 1.00 0.65 C ATOM 1067 CD2 LEU A 72 -9.167 5.883 -0.790 1.00 0.32 C ATOM 0 H LEU A 72 -6.510 7.155 -1.742 1.00 0.15 H new ATOM 0 HA LEU A 72 -8.262 8.848 -0.081 1.00 0.17 H new ATOM 0 HB2 LEU A 72 -6.616 6.343 0.334 1.00 0.19 H new ATOM 0 HB3 LEU A 72 -7.197 7.289 1.690 1.00 0.19 H new ATOM 0 HG LEU A 72 -8.579 5.316 1.172 1.00 0.26 H new ATOM 0 HD11 LEU A 72 -10.781 6.461 1.266 1.00 0.65 H new ATOM 0 HD12 LEU A 72 -9.583 7.215 2.344 1.00 0.65 H new ATOM 0 HD13 LEU A 72 -9.990 7.983 0.791 1.00 0.65 H new ATOM 0 HD21 LEU A 72 -10.112 5.340 -0.761 1.00 0.32 H new ATOM 0 HD22 LEU A 72 -9.290 6.794 -1.376 1.00 0.32 H new ATOM 0 HD23 LEU A 72 -8.402 5.257 -1.249 1.00 0.32 H new ATOM 1079 N ASN A 73 -6.089 9.420 1.550 1.00 0.18 N ATOM 1080 CA ASN A 73 -5.116 10.357 2.085 1.00 0.20 C ATOM 1081 C ASN A 73 -4.190 9.663 3.076 1.00 0.17 C ATOM 1082 O ASN A 73 -4.534 9.477 4.244 1.00 0.24 O ATOM 1083 CB ASN A 73 -5.838 11.526 2.753 1.00 0.29 C ATOM 1084 CG ASN A 73 -4.893 12.634 3.191 1.00 0.39 C ATOM 1085 OD1 ASN A 73 -4.423 12.654 4.332 1.00 1.08 O ATOM 1086 ND2 ASN A 73 -4.608 13.561 2.290 1.00 1.26 N ATOM 0 H ASN A 73 -6.678 8.974 2.254 1.00 0.18 H new ATOM 0 HA ASN A 73 -4.507 10.739 1.265 1.00 0.20 H new ATOM 0 HB2 ASN A 73 -6.573 11.936 2.061 1.00 0.29 H new ATOM 0 HB3 ASN A 73 -6.387 11.159 3.621 1.00 0.29 H new ATOM 0 HD21 ASN A 73 -3.979 14.328 2.529 1.00 1.26 H new ATOM 0 HD22 ASN A 73 -5.017 13.509 1.357 1.00 1.26 H new ATOM 1093 N LEU A 74 -3.025 9.258 2.590 1.00 0.10 N ATOM 1094 CA LEU A 74 -2.033 8.598 3.418 1.00 0.09 C ATOM 1095 C LEU A 74 -1.007 9.622 3.926 1.00 0.13 C ATOM 1096 O LEU A 74 -1.274 10.821 3.873 1.00 0.17 O ATOM 1097 CB LEU A 74 -1.378 7.457 2.636 1.00 0.07 C ATOM 1098 CG LEU A 74 -2.329 6.327 2.222 1.00 0.08 C ATOM 1099 CD1 LEU A 74 -3.061 6.649 0.920 1.00 0.41 C ATOM 1100 CD2 LEU A 74 -1.562 5.032 2.093 1.00 0.42 C ATOM 0 H LEU A 74 -2.745 9.378 1.617 1.00 0.10 H new ATOM 0 HA LEU A 74 -2.513 8.160 4.293 1.00 0.09 H new ATOM 0 HB2 LEU A 74 -0.916 7.869 1.739 1.00 0.07 H new ATOM 0 HB3 LEU A 74 -0.577 7.034 3.242 1.00 0.07 H new ATOM 0 HG LEU A 74 -3.085 6.222 3.000 1.00 0.08 H new ATOM 0 HD11 LEU A 74 -3.724 5.824 0.662 1.00 0.41 H new ATOM 0 HD12 LEU A 74 -3.647 7.559 1.048 1.00 0.41 H new ATOM 0 HD13 LEU A 74 -2.335 6.794 0.120 1.00 0.41 H new ATOM 0 HD21 LEU A 74 -2.243 4.233 1.799 1.00 0.42 H new ATOM 0 HD22 LEU A 74 -0.785 5.143 1.337 1.00 0.42 H new ATOM 0 HD23 LEU A 74 -1.104 4.784 3.050 1.00 0.42 H new ATOM 1112 N SER A 75 0.163 9.184 4.398 1.00 0.15 N ATOM 1113 CA SER A 75 1.037 10.092 5.144 1.00 0.22 C ATOM 1114 C SER A 75 2.520 9.858 4.828 1.00 0.15 C ATOM 1115 O SER A 75 2.875 8.842 4.240 1.00 0.12 O ATOM 1116 CB SER A 75 0.773 9.937 6.645 1.00 0.35 C ATOM 1117 OG SER A 75 1.415 10.952 7.399 1.00 0.98 O ATOM 0 H SER A 75 0.519 8.235 4.282 1.00 0.15 H new ATOM 0 HA SER A 75 0.807 11.112 4.835 1.00 0.22 H new ATOM 0 HB2 SER A 75 -0.301 9.970 6.831 1.00 0.35 H new ATOM 0 HB3 SER A 75 1.124 8.960 6.977 1.00 0.35 H new ATOM 0 HG SER A 75 1.223 10.823 8.351 1.00 0.98 H new ATOM 1123 N SER A 76 3.373 10.800 5.225 1.00 0.21 N ATOM 1124 CA SER A 76 4.786 10.801 4.837 1.00 0.22 C ATOM 1125 C SER A 76 5.509 9.512 5.237 1.00 0.18 C ATOM 1126 O SER A 76 6.155 8.866 4.409 1.00 0.23 O ATOM 1127 CB SER A 76 5.482 12.005 5.467 1.00 0.31 C ATOM 1128 OG SER A 76 4.772 13.199 5.188 1.00 1.32 O ATOM 0 H SER A 76 3.108 11.583 5.823 1.00 0.21 H new ATOM 0 HA SER A 76 4.828 10.864 3.750 1.00 0.22 H new ATOM 0 HB2 SER A 76 5.557 11.864 6.545 1.00 0.31 H new ATOM 0 HB3 SER A 76 6.500 12.084 5.085 1.00 0.31 H new ATOM 0 HG SER A 76 5.233 13.958 5.602 1.00 1.32 H new ATOM 1134 N THR A 77 5.357 9.117 6.490 1.00 0.15 N ATOM 1135 CA THR A 77 6.065 7.963 7.027 1.00 0.13 C ATOM 1136 C THR A 77 5.116 6.787 7.094 1.00 0.10 C ATOM 1137 O THR A 77 5.203 5.932 7.967 1.00 0.11 O ATOM 1138 CB THR A 77 6.647 8.261 8.417 1.00 0.18 C ATOM 1139 OG1 THR A 77 5.639 8.832 9.262 1.00 0.25 O ATOM 1140 CG2 THR A 77 7.820 9.217 8.302 1.00 0.21 C ATOM 0 H THR A 77 4.745 9.582 7.160 1.00 0.15 H new ATOM 0 HA THR A 77 6.900 7.726 6.367 1.00 0.13 H new ATOM 0 HB THR A 77 6.993 7.325 8.856 1.00 0.18 H new ATOM 0 HG1 THR A 77 6.019 9.017 10.146 1.00 0.25 H new ATOM 0 HG21 THR A 77 8.223 9.420 9.294 1.00 0.21 H new ATOM 0 HG22 THR A 77 8.595 8.769 7.680 1.00 0.21 H new ATOM 0 HG23 THR A 77 7.486 10.150 7.849 1.00 0.21 H new ATOM 1148 N LEU A 78 4.218 6.781 6.132 1.00 0.08 N ATOM 1149 CA LEU A 78 3.156 5.798 6.001 1.00 0.06 C ATOM 1150 C LEU A 78 3.683 4.369 6.157 1.00 0.05 C ATOM 1151 O LEU A 78 3.249 3.624 7.036 1.00 0.06 O ATOM 1152 CB LEU A 78 2.534 6.018 4.619 1.00 0.06 C ATOM 1153 CG LEU A 78 1.312 5.192 4.245 1.00 0.06 C ATOM 1154 CD1 LEU A 78 1.712 3.955 3.469 1.00 0.07 C ATOM 1155 CD2 LEU A 78 0.508 4.848 5.480 1.00 0.09 C ATOM 0 H LEU A 78 4.204 7.483 5.393 1.00 0.08 H new ATOM 0 HA LEU A 78 2.414 5.924 6.789 1.00 0.06 H new ATOM 0 HB2 LEU A 78 2.263 7.071 4.539 1.00 0.06 H new ATOM 0 HB3 LEU A 78 3.305 5.830 3.872 1.00 0.06 H new ATOM 0 HG LEU A 78 0.675 5.788 3.592 1.00 0.06 H new ATOM 0 HD11 LEU A 78 0.821 3.382 3.214 1.00 0.07 H new ATOM 0 HD12 LEU A 78 2.228 4.250 2.555 1.00 0.07 H new ATOM 0 HD13 LEU A 78 2.376 3.342 4.079 1.00 0.07 H new ATOM 0 HD21 LEU A 78 -0.362 4.257 5.195 1.00 0.09 H new ATOM 0 HD22 LEU A 78 1.127 4.273 6.169 1.00 0.09 H new ATOM 0 HD23 LEU A 78 0.179 5.766 5.968 1.00 0.09 H new ATOM 1167 N ILE A 79 4.621 4.006 5.305 1.00 0.05 N ATOM 1168 CA ILE A 79 5.182 2.658 5.289 1.00 0.05 C ATOM 1169 C ILE A 79 6.201 2.433 6.396 1.00 0.06 C ATOM 1170 O ILE A 79 6.872 1.403 6.441 1.00 0.07 O ATOM 1171 CB ILE A 79 5.847 2.395 3.941 1.00 0.04 C ATOM 1172 CG1 ILE A 79 7.070 3.277 3.756 1.00 0.04 C ATOM 1173 CG2 ILE A 79 4.878 2.645 2.806 1.00 0.04 C ATOM 1174 CD1 ILE A 79 7.592 3.256 2.347 1.00 0.05 C ATOM 0 H ILE A 79 5.019 4.631 4.604 1.00 0.05 H new ATOM 0 HA ILE A 79 4.355 1.967 5.455 1.00 0.05 H new ATOM 0 HB ILE A 79 6.156 1.350 3.928 1.00 0.04 H new ATOM 0 HG12 ILE A 79 6.819 4.301 4.031 1.00 0.04 H new ATOM 0 HG13 ILE A 79 7.856 2.948 4.435 1.00 0.04 H new ATOM 0 HG21 ILE A 79 5.374 2.451 1.855 1.00 0.04 H new ATOM 0 HG22 ILE A 79 4.019 1.982 2.909 1.00 0.04 H new ATOM 0 HG23 ILE A 79 4.543 3.682 2.836 1.00 0.04 H new ATOM 0 HD11 ILE A 79 8.466 3.904 2.273 1.00 0.05 H new ATOM 0 HD12 ILE A 79 7.871 2.237 2.078 1.00 0.05 H new ATOM 0 HD13 ILE A 79 6.818 3.612 1.667 1.00 0.05 H new ATOM 1186 N PHE A 80 6.319 3.398 7.278 1.00 0.08 N ATOM 1187 CA PHE A 80 7.172 3.264 8.436 1.00 0.10 C ATOM 1188 C PHE A 80 6.309 3.337 9.678 1.00 0.12 C ATOM 1189 O PHE A 80 6.744 3.032 10.788 1.00 0.19 O ATOM 1190 CB PHE A 80 8.254 4.342 8.424 1.00 0.11 C ATOM 1191 CG PHE A 80 9.158 4.226 7.229 1.00 0.11 C ATOM 1192 CD1 PHE A 80 9.456 5.332 6.453 1.00 0.12 C ATOM 1193 CD2 PHE A 80 9.687 2.995 6.868 1.00 0.12 C ATOM 1194 CE1 PHE A 80 10.267 5.214 5.341 1.00 0.14 C ATOM 1195 CE2 PHE A 80 10.499 2.867 5.758 1.00 0.14 C ATOM 1196 CZ PHE A 80 10.789 3.980 4.992 1.00 0.14 C ATOM 0 H PHE A 80 5.831 4.291 7.215 1.00 0.08 H new ATOM 0 HA PHE A 80 7.685 2.303 8.424 1.00 0.10 H new ATOM 0 HB2 PHE A 80 7.784 5.326 8.428 1.00 0.11 H new ATOM 0 HB3 PHE A 80 8.848 4.268 9.335 1.00 0.11 H new ATOM 0 HD1 PHE A 80 9.051 6.297 6.719 1.00 0.12 H new ATOM 0 HD2 PHE A 80 9.460 2.123 7.464 1.00 0.12 H new ATOM 0 HE1 PHE A 80 10.494 6.085 4.744 1.00 0.14 H new ATOM 0 HE2 PHE A 80 10.905 1.903 5.490 1.00 0.14 H new ATOM 0 HZ PHE A 80 11.422 3.887 4.122 1.00 0.14 H new ATOM 1206 N ASP A 81 5.065 3.737 9.453 1.00 0.11 N ATOM 1207 CA ASP A 81 4.030 3.679 10.460 1.00 0.13 C ATOM 1208 C ASP A 81 3.456 2.285 10.424 1.00 0.10 C ATOM 1209 O ASP A 81 3.135 1.678 11.442 1.00 0.12 O ATOM 1210 CB ASP A 81 2.920 4.678 10.147 1.00 0.18 C ATOM 1211 CG ASP A 81 2.172 5.128 11.384 1.00 0.55 C ATOM 1212 OD1 ASP A 81 0.968 4.815 11.506 1.00 0.89 O ATOM 1213 OD2 ASP A 81 2.788 5.783 12.251 1.00 0.82 O ATOM 0 H ASP A 81 4.750 4.112 8.559 1.00 0.11 H new ATOM 0 HA ASP A 81 4.444 3.922 11.439 1.00 0.13 H new ATOM 0 HB2 ASP A 81 3.350 5.548 9.651 1.00 0.18 H new ATOM 0 HB3 ASP A 81 2.217 4.226 9.447 1.00 0.18 H new ATOM 1218 N HIS A 82 3.337 1.801 9.200 1.00 0.06 N ATOM 1219 CA HIS A 82 2.852 0.480 8.911 1.00 0.05 C ATOM 1220 C HIS A 82 3.946 -0.246 8.160 1.00 0.05 C ATOM 1221 O HIS A 82 4.227 0.061 7.006 1.00 0.05 O ATOM 1222 CB HIS A 82 1.571 0.580 8.089 1.00 0.05 C ATOM 1223 CG HIS A 82 0.605 1.550 8.685 1.00 0.07 C ATOM 1224 ND1 HIS A 82 0.447 2.876 8.469 1.00 0.10 N flip ATOM 1225 CD2 HIS A 82 -0.268 1.219 9.691 1.00 0.09 C flip ATOM 1226 CE1 HIS A 82 -0.505 3.322 9.351 1.00 0.12 C flip ATOM 1227 NE2 HIS A 82 -0.918 2.298 10.077 1.00 0.11 N flip ATOM 0 H HIS A 82 3.583 2.335 8.366 1.00 0.06 H new ATOM 0 HA HIS A 82 2.611 -0.071 9.820 1.00 0.05 H new ATOM 0 HB2 HIS A 82 1.815 0.888 7.072 1.00 0.05 H new ATOM 0 HB3 HIS A 82 1.105 -0.403 8.022 1.00 0.05 H new ATOM 0 HD2 HIS A 82 -0.401 0.229 10.102 1.00 0.09 H new ATOM 0 HE1 HIS A 82 -0.858 4.339 9.437 1.00 0.12 H new ATOM 0 HE2 HIS A 82 -1.623 2.337 10.814 1.00 0.11 H new ATOM 1236 N PRO A 83 4.575 -1.204 8.828 1.00 0.05 N ATOM 1237 CA PRO A 83 5.864 -1.760 8.415 1.00 0.06 C ATOM 1238 C PRO A 83 5.849 -2.416 7.046 1.00 0.05 C ATOM 1239 O PRO A 83 6.773 -2.231 6.259 1.00 0.06 O ATOM 1240 CB PRO A 83 6.163 -2.805 9.498 1.00 0.08 C ATOM 1241 CG PRO A 83 4.833 -3.127 10.093 1.00 0.09 C ATOM 1242 CD PRO A 83 4.058 -1.845 10.039 1.00 0.06 C ATOM 0 HA PRO A 83 6.612 -0.972 8.322 1.00 0.06 H new ATOM 0 HB2 PRO A 83 6.632 -3.693 9.073 1.00 0.08 H new ATOM 0 HB3 PRO A 83 6.848 -2.412 10.249 1.00 0.08 H new ATOM 0 HG2 PRO A 83 4.331 -3.915 9.532 1.00 0.09 H new ATOM 0 HG3 PRO A 83 4.936 -3.482 11.118 1.00 0.09 H new ATOM 0 HD2 PRO A 83 2.985 -2.024 9.975 1.00 0.06 H new ATOM 0 HD3 PRO A 83 4.227 -1.232 10.925 1.00 0.06 H new ATOM 1250 N THR A 84 4.816 -3.178 6.758 1.00 0.04 N ATOM 1251 CA THR A 84 4.797 -3.973 5.564 1.00 0.04 C ATOM 1252 C THR A 84 3.663 -3.557 4.664 1.00 0.03 C ATOM 1253 O THR A 84 2.704 -2.936 5.112 1.00 0.03 O ATOM 1254 CB THR A 84 4.663 -5.460 5.919 1.00 0.06 C ATOM 1255 OG1 THR A 84 3.435 -5.681 6.629 1.00 0.07 O ATOM 1256 CG2 THR A 84 5.834 -5.917 6.776 1.00 0.07 C ATOM 0 H THR A 84 3.981 -3.259 7.339 1.00 0.04 H new ATOM 0 HA THR A 84 5.737 -3.816 5.034 1.00 0.04 H new ATOM 0 HB THR A 84 4.661 -6.036 4.994 1.00 0.06 H new ATOM 0 HG1 THR A 84 3.490 -6.526 7.122 1.00 0.07 H new ATOM 0 HG21 THR A 84 5.719 -6.974 7.016 1.00 0.07 H new ATOM 0 HG22 THR A 84 6.765 -5.769 6.229 1.00 0.07 H new ATOM 0 HG23 THR A 84 5.859 -5.336 7.698 1.00 0.07 H new ATOM 1264 N PRO A 85 3.759 -3.884 3.371 1.00 0.04 N ATOM 1265 CA PRO A 85 2.669 -3.670 2.426 1.00 0.03 C ATOM 1266 C PRO A 85 1.421 -4.394 2.890 1.00 0.04 C ATOM 1267 O PRO A 85 0.311 -4.108 2.462 1.00 0.04 O ATOM 1268 CB PRO A 85 3.192 -4.271 1.119 1.00 0.04 C ATOM 1269 CG PRO A 85 4.672 -4.331 1.267 1.00 0.05 C ATOM 1270 CD PRO A 85 4.945 -4.476 2.735 1.00 0.04 C ATOM 0 HA PRO A 85 2.395 -2.620 2.323 1.00 0.03 H new ATOM 0 HB2 PRO A 85 2.775 -5.264 0.950 1.00 0.04 H new ATOM 0 HB3 PRO A 85 2.909 -3.657 0.264 1.00 0.04 H new ATOM 0 HG2 PRO A 85 5.084 -5.173 0.710 1.00 0.05 H new ATOM 0 HG3 PRO A 85 5.139 -3.428 0.872 1.00 0.05 H new ATOM 0 HD2 PRO A 85 5.071 -5.521 3.017 1.00 0.04 H new ATOM 0 HD3 PRO A 85 5.857 -3.955 3.026 1.00 0.04 H new ATOM 1278 N HIS A 86 1.635 -5.317 3.798 1.00 0.04 N ATOM 1279 CA HIS A 86 0.554 -6.022 4.452 1.00 0.04 C ATOM 1280 C HIS A 86 -0.118 -5.081 5.437 1.00 0.04 C ATOM 1281 O HIS A 86 -1.333 -4.912 5.425 1.00 0.06 O ATOM 1282 CB HIS A 86 1.120 -7.263 5.151 1.00 0.06 C ATOM 1283 CG HIS A 86 0.350 -7.734 6.353 1.00 0.10 C ATOM 1284 ND1 HIS A 86 -0.454 -8.850 6.353 1.00 0.15 N ATOM 1285 CD2 HIS A 86 0.301 -7.238 7.612 1.00 0.11 C ATOM 1286 CE1 HIS A 86 -0.963 -9.021 7.558 1.00 0.18 C ATOM 1287 NE2 HIS A 86 -0.520 -8.057 8.343 1.00 0.16 N ATOM 0 H HIS A 86 2.565 -5.602 4.106 1.00 0.04 H new ATOM 0 HA HIS A 86 -0.193 -6.351 3.729 1.00 0.04 H new ATOM 0 HB2 HIS A 86 1.165 -8.077 4.428 1.00 0.06 H new ATOM 0 HB3 HIS A 86 2.144 -7.051 5.457 1.00 0.06 H new ATOM 0 HD2 HIS A 86 0.814 -6.359 7.974 1.00 0.11 H new ATOM 0 HE1 HIS A 86 -1.631 -9.817 7.853 1.00 0.18 H new ATOM 0 HE2 HIS A 86 -0.750 -7.941 9.330 1.00 0.16 H new ATOM 1296 N ALA A 87 0.709 -4.437 6.251 1.00 0.03 N ATOM 1297 CA ALA A 87 0.238 -3.537 7.295 1.00 0.03 C ATOM 1298 C ALA A 87 -0.314 -2.274 6.684 1.00 0.03 C ATOM 1299 O ALA A 87 -1.143 -1.576 7.266 1.00 0.06 O ATOM 1300 CB ALA A 87 1.375 -3.188 8.238 1.00 0.04 C ATOM 0 H ALA A 87 1.724 -4.524 6.206 1.00 0.03 H new ATOM 0 HA ALA A 87 -0.551 -4.039 7.854 1.00 0.03 H new ATOM 0 HB1 ALA A 87 1.011 -2.515 9.014 1.00 0.04 H new ATOM 0 HB2 ALA A 87 1.758 -4.099 8.698 1.00 0.04 H new ATOM 0 HB3 ALA A 87 2.174 -2.700 7.680 1.00 0.04 H new ATOM 1306 N VAL A 88 0.160 -2.001 5.497 1.00 0.02 N ATOM 1307 CA VAL A 88 -0.219 -0.818 4.775 1.00 0.03 C ATOM 1308 C VAL A 88 -1.512 -1.048 4.033 1.00 0.03 C ATOM 1309 O VAL A 88 -2.404 -0.210 4.061 1.00 0.04 O ATOM 1310 CB VAL A 88 0.879 -0.419 3.788 1.00 0.03 C ATOM 1311 CG1 VAL A 88 0.391 0.659 2.849 1.00 0.04 C ATOM 1312 CG2 VAL A 88 2.132 0.022 4.525 1.00 0.03 C ATOM 0 H VAL A 88 0.823 -2.597 5.002 1.00 0.02 H new ATOM 0 HA VAL A 88 -0.360 -0.010 5.493 1.00 0.03 H new ATOM 0 HB VAL A 88 1.133 -1.293 3.189 1.00 0.03 H new ATOM 0 HG11 VAL A 88 1.189 0.927 2.156 1.00 0.04 H new ATOM 0 HG12 VAL A 88 -0.468 0.291 2.288 1.00 0.04 H new ATOM 0 HG13 VAL A 88 0.100 1.538 3.424 1.00 0.04 H new ATOM 0 HG21 VAL A 88 2.899 0.301 3.803 1.00 0.03 H new ATOM 0 HG22 VAL A 88 1.900 0.879 5.157 1.00 0.03 H new ATOM 0 HG23 VAL A 88 2.497 -0.797 5.144 1.00 0.03 H new ATOM 1322 N ALA A 89 -1.615 -2.190 3.387 1.00 0.03 N ATOM 1323 CA ALA A 89 -2.822 -2.525 2.660 1.00 0.04 C ATOM 1324 C ALA A 89 -4.017 -2.578 3.591 1.00 0.04 C ATOM 1325 O ALA A 89 -5.083 -2.088 3.243 1.00 0.06 O ATOM 1326 CB ALA A 89 -2.669 -3.834 1.923 1.00 0.04 C ATOM 0 H ALA A 89 -0.882 -2.899 3.350 1.00 0.03 H new ATOM 0 HA ALA A 89 -2.993 -1.739 1.924 1.00 0.04 H new ATOM 0 HB1 ALA A 89 -3.591 -4.059 1.387 1.00 0.04 H new ATOM 0 HB2 ALA A 89 -1.845 -3.758 1.213 1.00 0.04 H new ATOM 0 HB3 ALA A 89 -2.460 -4.631 2.637 1.00 0.04 H new ATOM 1332 N GLU A 90 -3.845 -3.138 4.788 1.00 0.04 N ATOM 1333 CA GLU A 90 -4.944 -3.176 5.742 1.00 0.05 C ATOM 1334 C GLU A 90 -5.166 -1.786 6.322 1.00 0.05 C ATOM 1335 O GLU A 90 -6.257 -1.448 6.781 1.00 0.07 O ATOM 1336 CB GLU A 90 -4.666 -4.191 6.844 1.00 0.08 C ATOM 1337 CG GLU A 90 -3.309 -4.026 7.489 1.00 0.11 C ATOM 1338 CD GLU A 90 -3.065 -5.042 8.579 1.00 0.21 C ATOM 1339 OE1 GLU A 90 -3.260 -4.702 9.762 1.00 0.34 O ATOM 1340 OE2 GLU A 90 -2.665 -6.179 8.261 1.00 0.30 O ATOM 0 H GLU A 90 -2.975 -3.561 5.112 1.00 0.04 H new ATOM 0 HA GLU A 90 -5.852 -3.489 5.227 1.00 0.05 H new ATOM 0 HB2 GLU A 90 -5.436 -4.103 7.610 1.00 0.08 H new ATOM 0 HB3 GLU A 90 -4.742 -5.196 6.429 1.00 0.08 H new ATOM 0 HG2 GLU A 90 -2.534 -4.119 6.728 1.00 0.11 H new ATOM 0 HG3 GLU A 90 -3.227 -3.022 7.906 1.00 0.11 H new ATOM 1347 N HIS A 91 -4.113 -0.984 6.292 1.00 0.05 N ATOM 1348 CA HIS A 91 -4.203 0.414 6.654 1.00 0.05 C ATOM 1349 C HIS A 91 -5.032 1.174 5.625 1.00 0.05 C ATOM 1350 O HIS A 91 -5.606 2.220 5.920 1.00 0.06 O ATOM 1351 CB HIS A 91 -2.803 1.021 6.786 1.00 0.05 C ATOM 1352 CG HIS A 91 -2.797 2.514 6.787 1.00 0.06 C ATOM 1353 ND1 HIS A 91 -3.201 3.277 7.859 1.00 0.08 N ATOM 1354 CD2 HIS A 91 -2.460 3.381 5.813 1.00 0.07 C ATOM 1355 CE1 HIS A 91 -3.111 4.554 7.543 1.00 0.10 C ATOM 1356 NE2 HIS A 91 -2.662 4.646 6.306 1.00 0.09 N ATOM 0 H HIS A 91 -3.178 -1.286 6.017 1.00 0.05 H new ATOM 0 HA HIS A 91 -4.701 0.496 7.620 1.00 0.05 H new ATOM 0 HB2 HIS A 91 -2.347 0.663 7.709 1.00 0.05 H new ATOM 0 HB3 HIS A 91 -2.182 0.664 5.964 1.00 0.05 H new ATOM 0 HD2 HIS A 91 -2.098 3.128 4.827 1.00 0.07 H new ATOM 0 HE1 HIS A 91 -3.362 5.384 8.187 1.00 0.10 H new ATOM 0 HE2 HIS A 91 -2.493 5.515 5.799 1.00 0.09 H new ATOM 1365 N LEU A 92 -5.084 0.646 4.414 1.00 0.05 N ATOM 1366 CA LEU A 92 -5.863 1.258 3.358 1.00 0.06 C ATOM 1367 C LEU A 92 -7.344 0.987 3.559 1.00 0.08 C ATOM 1368 O LEU A 92 -8.182 1.673 2.996 1.00 0.12 O ATOM 1369 CB LEU A 92 -5.366 0.785 1.987 1.00 0.07 C ATOM 1370 CG LEU A 92 -4.272 1.671 1.375 1.00 0.07 C ATOM 1371 CD1 LEU A 92 -3.296 2.158 2.434 1.00 0.07 C ATOM 1372 CD2 LEU A 92 -3.522 0.921 0.297 1.00 0.09 C ATOM 0 H LEU A 92 -4.595 -0.206 4.140 1.00 0.05 H new ATOM 0 HA LEU A 92 -5.729 2.339 3.397 1.00 0.06 H new ATOM 0 HB2 LEU A 92 -4.984 -0.231 2.082 1.00 0.07 H new ATOM 0 HB3 LEU A 92 -6.212 0.745 1.300 1.00 0.07 H new ATOM 0 HG LEU A 92 -4.762 2.539 0.934 1.00 0.07 H new ATOM 0 HD11 LEU A 92 -2.534 2.783 1.967 1.00 0.07 H new ATOM 0 HD12 LEU A 92 -3.833 2.740 3.184 1.00 0.07 H new ATOM 0 HD13 LEU A 92 -2.820 1.302 2.912 1.00 0.07 H new ATOM 0 HD21 LEU A 92 -2.751 1.565 -0.125 1.00 0.09 H new ATOM 0 HD22 LEU A 92 -3.058 0.033 0.727 1.00 0.09 H new ATOM 0 HD23 LEU A 92 -4.216 0.623 -0.489 1.00 0.09 H new ATOM 1384 N LEU A 93 -7.646 0.025 4.427 1.00 0.08 N ATOM 1385 CA LEU A 93 -9.030 -0.316 4.768 1.00 0.10 C ATOM 1386 C LEU A 93 -9.562 0.728 5.713 1.00 0.11 C ATOM 1387 O LEU A 93 -10.750 1.038 5.743 1.00 0.13 O ATOM 1388 CB LEU A 93 -9.127 -1.677 5.449 1.00 0.12 C ATOM 1389 CG LEU A 93 -8.988 -2.914 4.561 1.00 0.13 C ATOM 1390 CD1 LEU A 93 -7.932 -2.719 3.491 1.00 0.44 C ATOM 1391 CD2 LEU A 93 -8.636 -4.104 5.426 1.00 0.42 C ATOM 0 H LEU A 93 -6.947 -0.538 4.912 1.00 0.08 H new ATOM 0 HA LEU A 93 -9.608 -0.353 3.845 1.00 0.10 H new ATOM 0 HB2 LEU A 93 -8.357 -1.725 6.219 1.00 0.12 H new ATOM 0 HB3 LEU A 93 -10.090 -1.733 5.957 1.00 0.12 H new ATOM 0 HG LEU A 93 -9.938 -3.085 4.055 1.00 0.13 H new ATOM 0 HD11 LEU A 93 -7.862 -3.619 2.880 1.00 0.44 H new ATOM 0 HD12 LEU A 93 -8.205 -1.873 2.860 1.00 0.44 H new ATOM 0 HD13 LEU A 93 -6.968 -2.525 3.962 1.00 0.44 H new ATOM 0 HD21 LEU A 93 -8.535 -4.991 4.801 1.00 0.42 H new ATOM 0 HD22 LEU A 93 -7.694 -3.914 5.941 1.00 0.42 H new ATOM 0 HD23 LEU A 93 -9.425 -4.266 6.161 1.00 0.42 H new ATOM 1403 N GLU A 94 -8.636 1.266 6.482 1.00 0.11 N ATOM 1404 CA GLU A 94 -8.919 2.321 7.432 1.00 0.13 C ATOM 1405 C GLU A 94 -9.490 3.535 6.719 1.00 0.14 C ATOM 1406 O GLU A 94 -10.285 4.292 7.274 1.00 0.17 O ATOM 1407 CB GLU A 94 -7.617 2.689 8.131 1.00 0.15 C ATOM 1408 CG GLU A 94 -7.114 1.622 9.083 1.00 0.26 C ATOM 1409 CD GLU A 94 -8.004 1.448 10.293 1.00 0.44 C ATOM 1410 OE1 GLU A 94 -9.129 0.933 10.134 1.00 0.59 O ATOM 1411 OE2 GLU A 94 -7.588 1.824 11.403 1.00 0.64 O ATOM 0 H GLU A 94 -7.657 0.980 6.464 1.00 0.11 H new ATOM 0 HA GLU A 94 -9.656 1.980 8.160 1.00 0.13 H new ATOM 0 HB2 GLU A 94 -6.853 2.881 7.378 1.00 0.15 H new ATOM 0 HB3 GLU A 94 -7.761 3.618 8.683 1.00 0.15 H new ATOM 0 HG2 GLU A 94 -7.041 0.673 8.552 1.00 0.26 H new ATOM 0 HG3 GLU A 94 -6.108 1.881 9.412 1.00 0.26 H new ATOM 1418 N GLN A 95 -9.075 3.700 5.475 1.00 0.12 N ATOM 1419 CA GLN A 95 -9.452 4.842 4.674 1.00 0.14 C ATOM 1420 C GLN A 95 -10.816 4.613 4.034 1.00 0.15 C ATOM 1421 O GLN A 95 -11.522 5.553 3.668 1.00 0.16 O ATOM 1422 CB GLN A 95 -8.394 5.008 3.592 1.00 0.13 C ATOM 1423 CG GLN A 95 -6.989 4.719 4.084 1.00 0.11 C ATOM 1424 CD GLN A 95 -6.488 5.747 5.068 1.00 0.14 C ATOM 1425 OE1 GLN A 95 -6.830 6.926 4.992 1.00 0.18 O ATOM 1426 NE2 GLN A 95 -5.697 5.296 6.018 1.00 0.13 N ATOM 0 H GLN A 95 -8.464 3.040 4.994 1.00 0.12 H new ATOM 0 HA GLN A 95 -9.517 5.736 5.294 1.00 0.14 H new ATOM 0 HB2 GLN A 95 -8.626 4.342 2.761 1.00 0.13 H new ATOM 0 HB3 GLN A 95 -8.435 6.026 3.206 1.00 0.13 H new ATOM 0 HG2 GLN A 95 -6.969 3.735 4.553 1.00 0.11 H new ATOM 0 HG3 GLN A 95 -6.312 4.680 3.231 1.00 0.11 H new ATOM 0 HE21 GLN A 95 -5.439 4.309 6.042 1.00 0.13 H new ATOM 0 HE22 GLN A 95 -5.341 5.933 6.731 1.00 0.13 H new ATOM 1435 N ILE A 96 -11.173 3.346 3.926 1.00 0.16 N ATOM 1436 CA ILE A 96 -12.342 2.913 3.190 1.00 0.19 C ATOM 1437 C ILE A 96 -13.642 3.245 3.918 1.00 0.24 C ATOM 1438 O ILE A 96 -13.749 3.111 5.136 1.00 0.25 O ATOM 1439 CB ILE A 96 -12.206 1.407 2.925 1.00 0.17 C ATOM 1440 CG1 ILE A 96 -10.873 1.179 2.238 1.00 0.15 C ATOM 1441 CG2 ILE A 96 -13.334 0.848 2.088 1.00 0.19 C ATOM 1442 CD1 ILE A 96 -10.780 1.786 0.852 1.00 0.19 C ATOM 0 H ILE A 96 -10.651 2.581 4.353 1.00 0.16 H new ATOM 0 HA ILE A 96 -12.394 3.453 2.245 1.00 0.19 H new ATOM 0 HB ILE A 96 -12.256 0.880 3.878 1.00 0.17 H new ATOM 0 HG12 ILE A 96 -10.080 1.595 2.859 1.00 0.15 H new ATOM 0 HG13 ILE A 96 -10.692 0.107 2.166 1.00 0.15 H new ATOM 0 HG21 ILE A 96 -13.180 -0.220 1.936 1.00 0.19 H new ATOM 0 HG22 ILE A 96 -14.282 1.008 2.601 1.00 0.19 H new ATOM 0 HG23 ILE A 96 -13.355 1.352 1.122 1.00 0.19 H new ATOM 0 HD11 ILE A 96 -9.797 1.579 0.429 1.00 0.19 H new ATOM 0 HD12 ILE A 96 -11.549 1.352 0.212 1.00 0.19 H new ATOM 0 HD13 ILE A 96 -10.927 2.864 0.916 1.00 0.19 H new ATOM 1454 N PRO A 97 -14.639 3.689 3.145 1.00 0.27 N ATOM 1455 CA PRO A 97 -15.910 4.214 3.657 1.00 0.33 C ATOM 1456 C PRO A 97 -16.876 3.138 4.161 1.00 0.35 C ATOM 1457 O PRO A 97 -17.784 2.721 3.439 1.00 0.36 O ATOM 1458 CB PRO A 97 -16.493 4.901 2.428 1.00 0.36 C ATOM 1459 CG PRO A 97 -15.991 4.079 1.300 1.00 0.33 C ATOM 1460 CD PRO A 97 -14.595 3.712 1.676 1.00 0.28 C ATOM 0 HA PRO A 97 -15.755 4.855 4.525 1.00 0.33 H new ATOM 0 HB2 PRO A 97 -17.582 4.919 2.457 1.00 0.36 H new ATOM 0 HB3 PRO A 97 -16.159 5.936 2.350 1.00 0.36 H new ATOM 0 HG2 PRO A 97 -16.606 3.191 1.155 1.00 0.33 H new ATOM 0 HG3 PRO A 97 -16.013 4.638 0.365 1.00 0.33 H new ATOM 0 HD2 PRO A 97 -14.309 2.743 1.266 1.00 0.28 H new ATOM 0 HD3 PRO A 97 -13.873 4.440 1.306 1.00 0.28 H new ATOM 1468 N GLY A 98 -16.682 2.694 5.392 1.00 0.36 N ATOM 1469 CA GLY A 98 -17.630 1.778 6.017 1.00 0.39 C ATOM 1470 C GLY A 98 -17.458 0.333 5.584 1.00 0.38 C ATOM 1471 O GLY A 98 -17.321 -0.556 6.422 1.00 0.42 O ATOM 0 H GLY A 98 -15.885 2.948 5.976 1.00 0.36 H new ATOM 0 HA2 GLY A 98 -17.521 1.839 7.100 1.00 0.39 H new ATOM 0 HA3 GLY A 98 -18.644 2.101 5.780 1.00 0.39 H new ATOM 1475 N ILE A 99 -17.489 0.105 4.274 1.00 0.34 N ATOM 1476 CA ILE A 99 -17.330 -1.234 3.702 1.00 0.34 C ATOM 1477 C ILE A 99 -16.063 -1.917 4.198 1.00 0.37 C ATOM 1478 O ILE A 99 -16.064 -3.111 4.491 1.00 0.59 O ATOM 1479 CB ILE A 99 -17.271 -1.193 2.161 1.00 0.32 C ATOM 1480 CG1 ILE A 99 -16.752 0.166 1.693 1.00 0.39 C ATOM 1481 CG2 ILE A 99 -18.633 -1.495 1.557 1.00 0.34 C ATOM 1482 CD1 ILE A 99 -15.995 0.118 0.387 1.00 0.29 C ATOM 0 H ILE A 99 -17.624 0.839 3.579 1.00 0.34 H new ATOM 0 HA ILE A 99 -18.204 -1.799 4.026 1.00 0.34 H new ATOM 0 HB ILE A 99 -16.581 -1.964 1.818 1.00 0.32 H new ATOM 0 HG12 ILE A 99 -17.595 0.849 1.587 1.00 0.39 H new ATOM 0 HG13 ILE A 99 -16.101 0.580 2.463 1.00 0.39 H new ATOM 0 HG21 ILE A 99 -18.565 -1.460 0.470 1.00 0.34 H new ATOM 0 HG22 ILE A 99 -18.957 -2.488 1.868 1.00 0.34 H new ATOM 0 HG23 ILE A 99 -19.355 -0.754 1.899 1.00 0.34 H new ATOM 0 HD11 ILE A 99 -15.660 1.121 0.124 1.00 0.29 H new ATOM 0 HD12 ILE A 99 -15.130 -0.538 0.491 1.00 0.29 H new ATOM 0 HD13 ILE A 99 -16.648 -0.264 -0.398 1.00 0.29 H new ATOM 1494 N GLY A 100 -14.988 -1.153 4.290 1.00 0.26 N ATOM 1495 CA GLY A 100 -13.714 -1.715 4.655 1.00 0.28 C ATOM 1496 C GLY A 100 -13.395 -1.474 6.111 1.00 0.56 C ATOM 1497 O GLY A 100 -12.696 -2.308 6.716 1.00 1.33 O ATOM 1498 OXT GLY A 100 -13.858 -0.453 6.662 1.00 1.31 O ATOM 0 H GLY A 100 -14.979 -0.148 4.117 1.00 0.26 H new ATOM 0 HA2 GLY A 100 -13.718 -2.787 4.456 1.00 0.28 H new ATOM 0 HA3 GLY A 100 -12.932 -1.278 4.034 1.00 0.28 H new TER 1502 GLY A 100