USER MOD reduce.3.24.130724 H: found=0, std=0, add=754, rem=0, adj=31 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= -1.43 F(o=-5.5!,f=-4.1) USER MOD Set 1.2: A 91 HIS : no HD1:sc= -2.73! K(o=-4.1!,f=-5.8) USER MOD Set 1.3: A 95 GLN : amide:sc= 0.0166 K(o=-4.1,f=-4.7) USER MOD Set 2.1: A 45 THR OG1 : rot 46:sc= 0.736 USER MOD Set 2.2: A 46 HIS :FLIP no HD1:sc= 0.0457 F(o=0.27,f=0.78) USER MOD Single : A 1 GLY N :NH3+ -129:sc= 0.0568 (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= 0.0107 USER MOD Single : A 8 THR OG1 : rot 86:sc= 0.0787 USER MOD Single : A 9 SER OG : rot 180:sc= 0 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= -4.16! C(o=-4.2!,f=-12!) USER MOD Single : A 23 THR OG1 : rot -16:sc= -0.952! USER MOD Single : A 25 LYS NZ :NH3+ -100:sc= 1.23 (180deg=0.000486) USER MOD Single : A 30 GLN : amide:sc= -1.9! C(o=-1.9!,f=-4.5!) 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 -43:sc= 0.625 USER MOD Single : A 40 THR OG1 : rot 15:sc= 0.924 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+ 170:sc= -0.019 (180deg=-0.141) USER MOD Single : A 56 SER OG : rot 180:sc= 0.00365 USER MOD Single : A 58 THR OG1 : rot -145:sc= -3.05! USER MOD Single : A 65 HIS :FLIP no HD1:sc= -1.6 F(o=-2.7,f=-1.6) USER MOD Single : A 67 GLN : amide:sc= -3.78! C(o=-3.8!,f=-3.7!) USER MOD Single : A 68 THR OG1 : rot 91:sc= 0.167 USER MOD Single : A 70 THR OG1 : rot -71:sc= 1.65 USER MOD Single : A 73 ASN :FLIP amide:sc=-0.000757 F(o=-1,f=-0.00076) USER MOD Single : A 75 SER OG : rot 180:sc=-0.00378 USER MOD Single : A 76 SER OG : rot 180:sc= 0 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.0191 USER MOD Single : A 84 THR OG1 : rot -160:sc= -0.819 USER MOD Single : A 86 HIS :FLIP no HD1:sc= -0.152 F(o=-0.91,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.878 12.069 1.036 1.00 4.26 N ATOM 2 CA GLY A 1 -11.472 13.029 -0.017 1.00 3.40 C ATOM 3 C GLY A 1 -12.306 12.876 -1.267 1.00 2.51 C ATOM 4 O GLY A 1 -13.439 12.394 -1.203 1.00 2.92 O ATOM 0 H1 GLY A 1 -12.038 12.579 1.928 1.00 4.26 H new ATOM 0 H2 GLY A 1 -12.755 11.590 0.749 1.00 4.26 H new ATOM 0 H3 GLY A 1 -11.126 11.363 1.171 1.00 4.26 H new ATOM 0 HA2 GLY A 1 -11.568 14.046 0.362 1.00 3.40 H new ATOM 0 HA3 GLY A 1 -10.420 12.878 -0.261 1.00 3.40 H new ATOM 10 N SER A 2 -11.752 13.266 -2.403 1.00 1.84 N ATOM 11 CA SER A 2 -12.477 13.205 -3.660 1.00 1.44 C ATOM 12 C SER A 2 -12.425 11.798 -4.247 1.00 1.14 C ATOM 13 O SER A 2 -13.450 11.122 -4.353 1.00 1.80 O ATOM 14 CB SER A 2 -11.897 14.222 -4.648 1.00 1.89 C ATOM 15 OG SER A 2 -12.596 14.206 -5.882 1.00 2.47 O ATOM 0 H SER A 2 -10.802 13.628 -2.480 1.00 1.84 H new ATOM 0 HA SER A 2 -13.522 13.453 -3.472 1.00 1.44 H new ATOM 0 HB2 SER A 2 -11.946 15.221 -4.214 1.00 1.89 H new ATOM 0 HB3 SER A 2 -10.844 14.001 -4.822 1.00 1.89 H new ATOM 0 HG SER A 2 -12.203 14.867 -6.489 1.00 2.47 H new ATOM 21 N THR A 3 -11.229 11.357 -4.608 1.00 0.93 N ATOM 22 CA THR A 3 -11.048 10.063 -5.241 1.00 0.78 C ATOM 23 C THR A 3 -11.271 8.929 -4.243 1.00 0.84 C ATOM 24 O THR A 3 -10.770 8.970 -3.121 1.00 1.82 O ATOM 25 CB THR A 3 -9.637 9.943 -5.848 1.00 0.67 C ATOM 26 OG1 THR A 3 -9.341 11.111 -6.625 1.00 0.74 O ATOM 27 CG2 THR A 3 -9.520 8.706 -6.727 1.00 0.97 C ATOM 0 H THR A 3 -10.365 11.882 -4.471 1.00 0.93 H new ATOM 0 HA THR A 3 -11.787 9.982 -6.038 1.00 0.78 H new ATOM 0 HB THR A 3 -8.923 9.853 -5.029 1.00 0.67 H new ATOM 0 HG1 THR A 3 -8.442 11.030 -7.007 1.00 0.74 H new ATOM 0 HG21 THR A 3 -8.514 8.648 -7.141 1.00 0.97 H new ATOM 0 HG22 THR A 3 -9.719 7.816 -6.130 1.00 0.97 H new ATOM 0 HG23 THR A 3 -10.244 8.767 -7.540 1.00 0.97 H new ATOM 35 N ALA A 4 -12.044 7.938 -4.653 1.00 0.63 N ATOM 36 CA ALA A 4 -12.308 6.764 -3.834 1.00 0.52 C ATOM 37 C ALA A 4 -12.961 5.689 -4.674 1.00 0.42 C ATOM 38 O ALA A 4 -12.545 4.541 -4.631 1.00 0.34 O ATOM 39 CB ALA A 4 -13.194 7.112 -2.645 1.00 0.61 C ATOM 0 H ALA A 4 -12.507 7.923 -5.562 1.00 0.63 H new ATOM 0 HA ALA A 4 -11.358 6.394 -3.449 1.00 0.52 H new ATOM 0 HB1 ALA A 4 -13.374 6.216 -2.051 1.00 0.61 H new ATOM 0 HB2 ALA A 4 -12.698 7.862 -2.029 1.00 0.61 H new ATOM 0 HB3 ALA A 4 -14.145 7.508 -3.003 1.00 0.61 H new ATOM 45 N THR A 5 -13.977 6.080 -5.446 1.00 0.48 N ATOM 46 CA THR A 5 -14.677 5.177 -6.367 1.00 0.48 C ATOM 47 C THR A 5 -13.698 4.365 -7.213 1.00 0.39 C ATOM 48 O THR A 5 -14.012 3.268 -7.670 1.00 0.42 O ATOM 49 CB THR A 5 -15.613 5.979 -7.290 1.00 0.58 C ATOM 50 OG1 THR A 5 -16.395 6.888 -6.504 1.00 0.70 O ATOM 51 CG2 THR A 5 -16.540 5.058 -8.074 1.00 0.66 C ATOM 0 H THR A 5 -14.340 7.033 -5.451 1.00 0.48 H new ATOM 0 HA THR A 5 -15.262 4.483 -5.764 1.00 0.48 H new ATOM 0 HB THR A 5 -14.999 6.531 -8.002 1.00 0.58 H new ATOM 0 HG1 THR A 5 -16.990 7.400 -7.091 1.00 0.70 H new ATOM 0 HG21 THR A 5 -17.188 5.655 -8.716 1.00 0.66 H new ATOM 0 HG22 THR A 5 -15.946 4.380 -8.687 1.00 0.66 H new ATOM 0 HG23 THR A 5 -17.150 4.479 -7.380 1.00 0.66 H new ATOM 59 N LEU A 6 -12.516 4.916 -7.398 1.00 0.30 N ATOM 60 CA LEU A 6 -11.434 4.223 -8.064 1.00 0.23 C ATOM 61 C LEU A 6 -11.143 2.887 -7.386 1.00 0.22 C ATOM 62 O LEU A 6 -11.420 1.826 -7.945 1.00 0.31 O ATOM 63 CB LEU A 6 -10.188 5.110 -8.063 1.00 0.21 C ATOM 64 CG LEU A 6 -8.890 4.434 -8.502 1.00 0.23 C ATOM 65 CD1 LEU A 6 -9.032 3.831 -9.891 1.00 0.29 C ATOM 66 CD2 LEU A 6 -7.755 5.440 -8.473 1.00 0.29 C ATOM 0 H LEU A 6 -12.279 5.859 -7.090 1.00 0.30 H new ATOM 0 HA LEU A 6 -11.727 4.014 -9.093 1.00 0.23 H new ATOM 0 HB2 LEU A 6 -10.371 5.962 -8.718 1.00 0.21 H new ATOM 0 HB3 LEU A 6 -10.047 5.505 -7.057 1.00 0.21 H new ATOM 0 HG LEU A 6 -8.667 3.623 -7.808 1.00 0.23 H new ATOM 0 HD11 LEU A 6 -8.094 3.356 -10.179 1.00 0.29 H new ATOM 0 HD12 LEU A 6 -9.829 3.087 -9.885 1.00 0.29 H new ATOM 0 HD13 LEU A 6 -9.275 4.617 -10.606 1.00 0.29 H new ATOM 0 HD21 LEU A 6 -6.831 4.955 -8.787 1.00 0.29 H new ATOM 0 HD22 LEU A 6 -7.981 6.263 -9.151 1.00 0.29 H new ATOM 0 HD23 LEU A 6 -7.637 5.826 -7.461 1.00 0.29 H new ATOM 78 N LEU A 7 -10.607 2.938 -6.178 1.00 0.16 N ATOM 79 CA LEU A 7 -10.251 1.722 -5.468 1.00 0.15 C ATOM 80 C LEU A 7 -11.448 1.131 -4.751 1.00 0.20 C ATOM 81 O LEU A 7 -11.593 -0.075 -4.668 1.00 0.22 O ATOM 82 CB LEU A 7 -9.138 2.001 -4.468 1.00 0.14 C ATOM 83 CG LEU A 7 -7.926 1.084 -4.615 1.00 0.15 C ATOM 84 CD1 LEU A 7 -8.316 -0.328 -4.223 1.00 0.17 C ATOM 85 CD2 LEU A 7 -7.399 1.110 -6.042 1.00 0.19 C ATOM 0 H LEU A 7 -10.410 3.801 -5.672 1.00 0.16 H new ATOM 0 HA LEU A 7 -9.902 0.998 -6.204 1.00 0.15 H new ATOM 0 HB2 LEU A 7 -8.814 3.036 -4.580 1.00 0.14 H new ATOM 0 HB3 LEU A 7 -9.537 1.900 -3.459 1.00 0.14 H new ATOM 0 HG LEU A 7 -7.132 1.437 -3.958 1.00 0.15 H new ATOM 0 HD11 LEU A 7 -7.453 -0.986 -4.327 1.00 0.17 H new ATOM 0 HD12 LEU A 7 -8.657 -0.337 -3.188 1.00 0.17 H new ATOM 0 HD13 LEU A 7 -9.119 -0.677 -4.872 1.00 0.17 H new ATOM 0 HD21 LEU A 7 -6.536 0.450 -6.123 1.00 0.19 H new ATOM 0 HD22 LEU A 7 -8.179 0.773 -6.724 1.00 0.19 H new ATOM 0 HD23 LEU A 7 -7.104 2.126 -6.302 1.00 0.19 H new ATOM 97 N THR A 8 -12.306 1.993 -4.259 1.00 0.24 N ATOM 98 CA THR A 8 -13.488 1.589 -3.502 1.00 0.31 C ATOM 99 C THR A 8 -14.360 0.625 -4.306 1.00 0.35 C ATOM 100 O THR A 8 -14.969 -0.291 -3.751 1.00 0.38 O ATOM 101 CB THR A 8 -14.295 2.831 -3.085 1.00 0.36 C ATOM 102 OG1 THR A 8 -13.593 3.532 -2.049 1.00 0.38 O ATOM 103 CG2 THR A 8 -15.701 2.484 -2.615 1.00 0.45 C ATOM 0 H THR A 8 -12.211 3.003 -4.368 1.00 0.24 H new ATOM 0 HA THR A 8 -13.157 1.064 -2.606 1.00 0.31 H new ATOM 0 HB THR A 8 -14.400 3.464 -3.966 1.00 0.36 H new ATOM 0 HG1 THR A 8 -12.942 4.144 -2.451 1.00 0.38 H new ATOM 0 HG21 THR A 8 -16.226 3.397 -2.333 1.00 0.45 H new ATOM 0 HG22 THR A 8 -16.242 1.988 -3.421 1.00 0.45 H new ATOM 0 HG23 THR A 8 -15.643 1.818 -1.754 1.00 0.45 H new ATOM 111 N SER A 9 -14.370 0.806 -5.621 1.00 0.36 N ATOM 112 CA SER A 9 -15.105 -0.076 -6.512 1.00 0.42 C ATOM 113 C SER A 9 -14.498 -1.483 -6.479 1.00 0.39 C ATOM 114 O SER A 9 -15.180 -2.476 -6.739 1.00 0.43 O ATOM 115 CB SER A 9 -15.097 0.504 -7.932 1.00 0.49 C ATOM 116 OG SER A 9 -15.645 -0.401 -8.875 1.00 1.16 O ATOM 0 H SER A 9 -13.873 1.561 -6.094 1.00 0.36 H new ATOM 0 HA SER A 9 -16.140 -0.153 -6.180 1.00 0.42 H new ATOM 0 HB2 SER A 9 -15.666 1.434 -7.948 1.00 0.49 H new ATOM 0 HB3 SER A 9 -14.075 0.751 -8.218 1.00 0.49 H new ATOM 0 HG SER A 9 -15.624 0.004 -9.767 1.00 1.16 H new ATOM 122 N LYS A 10 -13.212 -1.557 -6.146 1.00 0.33 N ATOM 123 CA LYS A 10 -12.542 -2.829 -5.927 1.00 0.31 C ATOM 124 C LYS A 10 -13.029 -3.441 -4.620 1.00 0.28 C ATOM 125 O LYS A 10 -13.626 -4.514 -4.619 1.00 0.29 O ATOM 126 CB LYS A 10 -11.013 -2.629 -5.861 1.00 0.27 C ATOM 127 CG LYS A 10 -10.163 -3.862 -6.197 1.00 0.34 C ATOM 128 CD LYS A 10 -10.948 -5.157 -6.130 1.00 0.75 C ATOM 129 CE LYS A 10 -11.556 -5.543 -7.467 1.00 0.63 C ATOM 130 NZ LYS A 10 -10.556 -6.160 -8.377 1.00 0.77 N ATOM 0 H LYS A 10 -12.612 -0.742 -6.022 1.00 0.33 H new ATOM 0 HA LYS A 10 -12.775 -3.496 -6.757 1.00 0.31 H new ATOM 0 HB2 LYS A 10 -10.741 -1.826 -6.546 1.00 0.27 H new ATOM 0 HB3 LYS A 10 -10.752 -2.294 -4.857 1.00 0.27 H new ATOM 0 HG2 LYS A 10 -9.746 -3.748 -7.197 1.00 0.34 H new ATOM 0 HG3 LYS A 10 -9.322 -3.917 -5.505 1.00 0.34 H new ATOM 0 HD2 LYS A 10 -10.292 -5.958 -5.789 1.00 0.75 H new ATOM 0 HD3 LYS A 10 -11.742 -5.058 -5.389 1.00 0.75 H new ATOM 0 HE2 LYS A 10 -12.377 -6.241 -7.304 1.00 0.63 H new ATOM 0 HE3 LYS A 10 -11.980 -4.658 -7.941 1.00 0.63 H new ATOM 0 HZ1 LYS A 10 -11.013 -6.408 -9.278 1.00 0.77 H new ATOM 0 HZ2 LYS A 10 -9.785 -5.485 -8.554 1.00 0.77 H new ATOM 0 HZ3 LYS A 10 -10.169 -7.019 -7.937 1.00 0.77 H new ATOM 144 N LEU A 11 -12.790 -2.735 -3.517 1.00 0.24 N ATOM 145 CA LEU A 11 -13.081 -3.263 -2.179 1.00 0.23 C ATOM 146 C LEU A 11 -14.540 -3.643 -2.034 1.00 0.27 C ATOM 147 O LEU A 11 -14.880 -4.520 -1.243 1.00 0.28 O ATOM 148 CB LEU A 11 -12.712 -2.262 -1.082 1.00 0.21 C ATOM 149 CG LEU A 11 -11.245 -1.845 -1.036 1.00 0.17 C ATOM 150 CD1 LEU A 11 -10.366 -3.005 -1.454 1.00 0.16 C ATOM 151 CD2 LEU A 11 -10.996 -0.641 -1.922 1.00 0.19 C ATOM 0 H LEU A 11 -12.395 -1.795 -3.520 1.00 0.24 H new ATOM 0 HA LEU A 11 -12.468 -4.157 -2.063 1.00 0.23 H new ATOM 0 HB2 LEU A 11 -13.321 -1.368 -1.211 1.00 0.21 H new ATOM 0 HB3 LEU A 11 -12.979 -2.693 -0.117 1.00 0.21 H new ATOM 0 HG LEU A 11 -10.996 -1.564 -0.013 1.00 0.17 H new ATOM 0 HD11 LEU A 11 -9.320 -2.700 -1.419 1.00 0.16 H new ATOM 0 HD12 LEU A 11 -10.523 -3.843 -0.775 1.00 0.16 H new ATOM 0 HD13 LEU A 11 -10.622 -3.308 -2.469 1.00 0.16 H new ATOM 0 HD21 LEU A 11 -9.943 -0.364 -1.872 1.00 0.19 H new ATOM 0 HD22 LEU A 11 -11.258 -0.886 -2.951 1.00 0.19 H new ATOM 0 HD23 LEU A 11 -11.608 0.194 -1.581 1.00 0.19 H new ATOM 163 N ALA A 12 -15.389 -2.979 -2.793 1.00 0.30 N ATOM 164 CA ALA A 12 -16.811 -3.291 -2.829 1.00 0.35 C ATOM 165 C ALA A 12 -17.042 -4.768 -3.132 1.00 0.36 C ATOM 166 O ALA A 12 -17.994 -5.374 -2.644 1.00 0.40 O ATOM 167 CB ALA A 12 -17.491 -2.436 -3.884 1.00 0.38 C ATOM 0 H ALA A 12 -15.117 -2.208 -3.403 1.00 0.30 H new ATOM 0 HA ALA A 12 -17.237 -3.075 -1.849 1.00 0.35 H new ATOM 0 HB1 ALA A 12 -18.555 -2.670 -3.911 1.00 0.38 H new ATOM 0 HB2 ALA A 12 -17.357 -1.382 -3.640 1.00 0.38 H new ATOM 0 HB3 ALA A 12 -17.050 -2.642 -4.859 1.00 0.38 H new ATOM 173 N GLY A 13 -16.148 -5.339 -3.927 1.00 0.35 N ATOM 174 CA GLY A 13 -16.268 -6.723 -4.324 1.00 0.37 C ATOM 175 C GLY A 13 -15.616 -7.680 -3.340 1.00 0.34 C ATOM 176 O GLY A 13 -15.762 -8.898 -3.459 1.00 0.38 O ATOM 0 H GLY A 13 -15.332 -4.859 -4.307 1.00 0.35 H new ATOM 0 HA2 GLY A 13 -17.323 -6.977 -4.424 1.00 0.37 H new ATOM 0 HA3 GLY A 13 -15.814 -6.855 -5.306 1.00 0.37 H new ATOM 180 N LEU A 14 -14.892 -7.138 -2.368 1.00 0.29 N ATOM 181 CA LEU A 14 -14.176 -7.955 -1.408 1.00 0.26 C ATOM 182 C LEU A 14 -14.779 -7.889 -0.032 1.00 0.26 C ATOM 183 O LEU A 14 -15.697 -7.117 0.252 1.00 0.29 O ATOM 184 CB LEU A 14 -12.739 -7.490 -1.264 1.00 0.23 C ATOM 185 CG LEU A 14 -11.823 -7.718 -2.445 1.00 0.24 C ATOM 186 CD1 LEU A 14 -12.287 -8.902 -3.272 1.00 0.28 C ATOM 187 CD2 LEU A 14 -11.732 -6.451 -3.249 1.00 0.24 C ATOM 0 H LEU A 14 -14.788 -6.133 -2.227 1.00 0.29 H new ATOM 0 HA LEU A 14 -14.234 -8.972 -1.795 1.00 0.26 H new ATOM 0 HB2 LEU A 14 -12.749 -6.423 -1.044 1.00 0.23 H new ATOM 0 HB3 LEU A 14 -12.306 -7.990 -0.398 1.00 0.23 H new ATOM 0 HG LEU A 14 -10.822 -7.969 -2.094 1.00 0.24 H new ATOM 0 HD11 LEU A 14 -11.611 -9.044 -4.115 1.00 0.28 H new ATOM 0 HD12 LEU A 14 -12.289 -9.799 -2.653 1.00 0.28 H new ATOM 0 HD13 LEU A 14 -13.295 -8.714 -3.643 1.00 0.28 H new ATOM 0 HD21 LEU A 14 -11.073 -6.608 -4.103 1.00 0.24 H new ATOM 0 HD22 LEU A 14 -12.725 -6.173 -3.603 1.00 0.24 H new ATOM 0 HD23 LEU A 14 -11.333 -5.652 -2.625 1.00 0.24 H new ATOM 199 N THR A 15 -14.222 -8.719 0.811 1.00 0.25 N ATOM 200 CA THR A 15 -14.423 -8.650 2.234 1.00 0.26 C ATOM 201 C THR A 15 -13.172 -8.028 2.820 1.00 0.24 C ATOM 202 O THR A 15 -12.183 -7.930 2.103 1.00 0.21 O ATOM 203 CB THR A 15 -14.637 -10.059 2.805 1.00 0.28 C ATOM 204 OG1 THR A 15 -13.419 -10.816 2.706 1.00 0.27 O ATOM 205 CG2 THR A 15 -15.725 -10.770 2.021 1.00 0.31 C ATOM 0 H THR A 15 -13.604 -9.477 0.521 1.00 0.25 H new ATOM 0 HA THR A 15 -15.304 -8.058 2.480 1.00 0.26 H new ATOM 0 HB THR A 15 -14.932 -9.975 3.851 1.00 0.28 H new ATOM 0 HG1 THR A 15 -13.561 -11.713 3.073 1.00 0.27 H new ATOM 0 HG21 THR A 15 -15.874 -11.770 2.429 1.00 0.31 H new ATOM 0 HG22 THR A 15 -16.655 -10.206 2.095 1.00 0.31 H new ATOM 0 HG23 THR A 15 -15.429 -10.846 0.975 1.00 0.31 H new ATOM 213 N ALA A 16 -13.184 -7.619 4.079 1.00 0.26 N ATOM 214 CA ALA A 16 -12.024 -6.936 4.668 1.00 0.26 C ATOM 215 C ALA A 16 -10.722 -7.692 4.391 1.00 0.23 C ATOM 216 O ALA A 16 -9.674 -7.090 4.157 1.00 0.23 O ATOM 217 CB ALA A 16 -12.221 -6.763 6.164 1.00 0.31 C ATOM 0 H ALA A 16 -13.972 -7.743 4.714 1.00 0.26 H new ATOM 0 HA ALA A 16 -11.944 -5.955 4.200 1.00 0.26 H new ATOM 0 HB1 ALA A 16 -11.355 -6.256 6.589 1.00 0.31 H new ATOM 0 HB2 ALA A 16 -13.116 -6.168 6.347 1.00 0.31 H new ATOM 0 HB3 ALA A 16 -12.334 -7.741 6.632 1.00 0.31 H new ATOM 223 N THR A 17 -10.809 -9.011 4.375 1.00 0.24 N ATOM 224 CA THR A 17 -9.651 -9.852 4.167 1.00 0.24 C ATOM 225 C THR A 17 -9.231 -9.910 2.691 1.00 0.22 C ATOM 226 O THR A 17 -8.054 -10.075 2.378 1.00 0.28 O ATOM 227 CB THR A 17 -9.916 -11.271 4.695 1.00 0.27 C ATOM 228 OG1 THR A 17 -10.173 -11.227 6.107 1.00 0.34 O ATOM 229 CG2 THR A 17 -8.737 -12.177 4.412 1.00 0.30 C ATOM 0 H THR A 17 -11.681 -9.524 4.505 1.00 0.24 H new ATOM 0 HA THR A 17 -8.828 -9.405 4.725 1.00 0.24 H new ATOM 0 HB THR A 17 -10.790 -11.673 4.183 1.00 0.27 H new ATOM 0 HG1 THR A 17 -10.343 -12.134 6.437 1.00 0.34 H new ATOM 0 HG21 THR A 17 -8.946 -13.176 4.794 1.00 0.30 H new ATOM 0 HG22 THR A 17 -8.567 -12.228 3.337 1.00 0.30 H new ATOM 0 HG23 THR A 17 -7.848 -11.780 4.901 1.00 0.30 H new ATOM 237 N GLU A 18 -10.171 -9.799 1.775 1.00 0.20 N ATOM 238 CA GLU A 18 -9.821 -9.730 0.383 1.00 0.19 C ATOM 239 C GLU A 18 -9.457 -8.303 -0.004 1.00 0.17 C ATOM 240 O GLU A 18 -8.675 -8.076 -0.922 1.00 0.16 O ATOM 241 CB GLU A 18 -10.977 -10.239 -0.439 1.00 0.23 C ATOM 242 CG GLU A 18 -11.367 -11.661 -0.122 1.00 0.27 C ATOM 243 CD GLU A 18 -12.529 -12.135 -0.962 1.00 0.33 C ATOM 244 OE1 GLU A 18 -12.324 -13.022 -1.813 1.00 0.47 O ATOM 245 OE2 GLU A 18 -13.652 -11.621 -0.778 1.00 0.43 O ATOM 0 H GLU A 18 -11.171 -9.756 1.972 1.00 0.20 H new ATOM 0 HA GLU A 18 -8.948 -10.354 0.192 1.00 0.19 H new ATOM 0 HB2 GLU A 18 -11.839 -9.591 -0.278 1.00 0.23 H new ATOM 0 HB3 GLU A 18 -10.718 -10.170 -1.496 1.00 0.23 H new ATOM 0 HG2 GLU A 18 -10.511 -12.316 -0.286 1.00 0.27 H new ATOM 0 HG3 GLU A 18 -11.629 -11.737 0.933 1.00 0.27 H new ATOM 252 N GLN A 19 -10.034 -7.349 0.706 1.00 0.16 N ATOM 253 CA GLN A 19 -9.720 -5.943 0.521 1.00 0.16 C ATOM 254 C GLN A 19 -8.286 -5.669 0.918 1.00 0.15 C ATOM 255 O GLN A 19 -7.548 -4.983 0.212 1.00 0.17 O ATOM 256 CB GLN A 19 -10.661 -5.105 1.365 1.00 0.18 C ATOM 257 CG GLN A 19 -12.100 -5.255 0.946 1.00 0.20 C ATOM 258 CD GLN A 19 -13.074 -4.577 1.873 1.00 0.23 C ATOM 259 OE1 GLN A 19 -12.815 -4.420 3.061 1.00 0.25 O ATOM 260 NE2 GLN A 19 -14.221 -4.211 1.340 1.00 0.24 N ATOM 0 H GLN A 19 -10.733 -7.527 1.427 1.00 0.16 H new ATOM 0 HA GLN A 19 -9.843 -5.683 -0.530 1.00 0.16 H new ATOM 0 HB2 GLN A 19 -10.559 -5.392 2.411 1.00 0.18 H new ATOM 0 HB3 GLN A 19 -10.372 -4.056 1.293 1.00 0.18 H new ATOM 0 HG2 GLN A 19 -12.222 -4.846 -0.057 1.00 0.20 H new ATOM 0 HG3 GLN A 19 -12.344 -6.316 0.889 1.00 0.20 H new ATOM 0 HE21 GLN A 19 -14.392 -4.362 0.346 1.00 0.24 H new ATOM 0 HE22 GLN A 19 -14.938 -3.777 1.921 1.00 0.24 H new ATOM 269 N ARG A 20 -7.896 -6.211 2.056 1.00 0.18 N ATOM 270 CA ARG A 20 -6.519 -6.122 2.492 1.00 0.22 C ATOM 271 C ARG A 20 -5.616 -6.814 1.486 1.00 0.18 C ATOM 272 O ARG A 20 -4.495 -6.392 1.244 1.00 0.24 O ATOM 273 CB ARG A 20 -6.368 -6.738 3.860 1.00 0.38 C ATOM 274 CG ARG A 20 -6.509 -8.215 3.835 1.00 0.64 C ATOM 275 CD ARG A 20 -6.457 -8.814 5.225 1.00 0.46 C ATOM 276 NE ARG A 20 -5.211 -8.490 5.916 1.00 0.96 N ATOM 277 CZ ARG A 20 -5.067 -8.505 7.240 1.00 1.11 C ATOM 278 NH1 ARG A 20 -6.087 -8.842 8.021 1.00 0.94 N ATOM 279 NH2 ARG A 20 -3.902 -8.175 7.779 1.00 1.77 N ATOM 0 H ARG A 20 -8.513 -6.716 2.693 1.00 0.18 H new ATOM 0 HA ARG A 20 -6.228 -5.073 2.556 1.00 0.22 H new ATOM 0 HB2 ARG A 20 -5.392 -6.476 4.267 1.00 0.38 H new ATOM 0 HB3 ARG A 20 -7.117 -6.316 4.530 1.00 0.38 H new ATOM 0 HG2 ARG A 20 -7.454 -8.481 3.361 1.00 0.64 H new ATOM 0 HG3 ARG A 20 -5.714 -8.645 3.225 1.00 0.64 H new ATOM 0 HD2 ARG A 20 -7.301 -8.447 5.809 1.00 0.46 H new ATOM 0 HD3 ARG A 20 -6.563 -9.897 5.157 1.00 0.46 H new ATOM 0 HE ARG A 20 -4.402 -8.237 5.349 1.00 0.96 H new ATOM 0 HH11 ARG A 20 -6.986 -9.091 7.607 1.00 0.94 H new ATOM 0 HH12 ARG A 20 -5.972 -8.852 9.034 1.00 0.94 H new ATOM 0 HH21 ARG A 20 -3.120 -7.911 7.180 1.00 1.77 H new ATOM 0 HH22 ARG A 20 -3.788 -8.185 8.793 1.00 1.77 H new ATOM 293 N ALA A 21 -6.149 -7.866 0.886 1.00 0.19 N ATOM 294 CA ALA A 21 -5.411 -8.664 -0.087 1.00 0.19 C ATOM 295 C ALA A 21 -5.163 -7.914 -1.391 1.00 0.16 C ATOM 296 O ALA A 21 -4.049 -7.924 -1.914 1.00 0.19 O ATOM 297 CB ALA A 21 -6.147 -9.967 -0.363 1.00 0.21 C ATOM 0 H ALA A 21 -7.100 -8.192 1.057 1.00 0.19 H new ATOM 0 HA ALA A 21 -4.436 -8.880 0.349 1.00 0.19 H new ATOM 0 HB1 ALA A 21 -5.587 -10.554 -1.091 1.00 0.21 H new ATOM 0 HB2 ALA A 21 -6.244 -10.533 0.563 1.00 0.21 H new ATOM 0 HB3 ALA A 21 -7.138 -9.748 -0.760 1.00 0.21 H new ATOM 303 N VAL A 22 -6.189 -7.257 -1.907 1.00 0.12 N ATOM 304 CA VAL A 22 -6.096 -6.626 -3.221 1.00 0.12 C ATOM 305 C VAL A 22 -5.078 -5.493 -3.249 1.00 0.08 C ATOM 306 O VAL A 22 -4.340 -5.347 -4.221 1.00 0.10 O ATOM 307 CB VAL A 22 -7.460 -6.115 -3.741 1.00 0.15 C ATOM 308 CG1 VAL A 22 -8.357 -7.277 -4.133 1.00 0.19 C ATOM 309 CG2 VAL A 22 -8.151 -5.246 -2.703 1.00 0.16 C ATOM 0 H VAL A 22 -7.091 -7.145 -1.443 1.00 0.12 H new ATOM 0 HA VAL A 22 -5.755 -7.415 -3.891 1.00 0.12 H new ATOM 0 HB VAL A 22 -7.271 -5.507 -4.625 1.00 0.15 H new ATOM 0 HG11 VAL A 22 -9.311 -6.894 -4.496 1.00 0.19 H new ATOM 0 HG12 VAL A 22 -7.876 -7.858 -4.920 1.00 0.19 H new ATOM 0 HG13 VAL A 22 -8.528 -7.914 -3.265 1.00 0.19 H new ATOM 0 HG21 VAL A 22 -9.107 -4.901 -3.096 1.00 0.16 H new ATOM 0 HG22 VAL A 22 -8.319 -5.827 -1.796 1.00 0.16 H new ATOM 0 HG23 VAL A 22 -7.522 -4.386 -2.472 1.00 0.16 H new ATOM 319 N THR A 23 -5.009 -4.686 -2.203 1.00 0.06 N ATOM 320 CA THR A 23 -3.982 -3.666 -2.167 1.00 0.04 C ATOM 321 C THR A 23 -2.738 -4.152 -1.474 1.00 0.05 C ATOM 322 O THR A 23 -1.716 -3.510 -1.550 1.00 0.11 O ATOM 323 CB THR A 23 -4.442 -2.337 -1.584 1.00 0.06 C ATOM 324 OG1 THR A 23 -3.337 -1.442 -1.471 1.00 0.09 O ATOM 325 CG2 THR A 23 -5.115 -2.499 -0.240 1.00 0.05 C ATOM 0 H THR A 23 -5.630 -4.715 -1.394 1.00 0.06 H new ATOM 0 HA THR A 23 -3.746 -3.469 -3.213 1.00 0.04 H new ATOM 0 HB THR A 23 -5.182 -1.924 -2.270 1.00 0.06 H new ATOM 0 HG1 THR A 23 -2.499 -1.945 -1.550 1.00 0.09 H new ATOM 0 HG21 THR A 23 -5.424 -1.522 0.132 1.00 0.05 H new ATOM 0 HG22 THR A 23 -5.990 -3.140 -0.346 1.00 0.05 H new ATOM 0 HG23 THR A 23 -4.417 -2.951 0.464 1.00 0.05 H new ATOM 333 N ARG A 24 -2.792 -5.311 -0.842 1.00 0.04 N ATOM 334 CA ARG A 24 -1.561 -5.981 -0.450 1.00 0.05 C ATOM 335 C ARG A 24 -0.803 -6.305 -1.722 1.00 0.08 C ATOM 336 O ARG A 24 0.398 -6.548 -1.718 1.00 0.17 O ATOM 337 CB ARG A 24 -1.863 -7.250 0.337 1.00 0.06 C ATOM 338 CG ARG A 24 -0.636 -8.060 0.693 1.00 0.17 C ATOM 339 CD ARG A 24 -0.978 -9.528 0.786 1.00 0.27 C ATOM 340 NE ARG A 24 0.156 -10.347 1.196 1.00 1.17 N ATOM 341 CZ ARG A 24 0.041 -11.488 1.869 1.00 1.52 C ATOM 342 NH1 ARG A 24 -1.157 -11.940 2.218 1.00 1.37 N ATOM 343 NH2 ARG A 24 1.124 -12.179 2.185 1.00 2.38 N ATOM 0 H ARG A 24 -3.652 -5.800 -0.593 1.00 0.04 H new ATOM 0 HA ARG A 24 -0.965 -5.339 0.198 1.00 0.05 H new ATOM 0 HB2 ARG A 24 -2.386 -6.980 1.254 1.00 0.06 H new ATOM 0 HB3 ARG A 24 -2.541 -7.874 -0.245 1.00 0.06 H new ATOM 0 HG2 ARG A 24 0.138 -7.908 -0.060 1.00 0.17 H new ATOM 0 HG3 ARG A 24 -0.229 -7.715 1.643 1.00 0.17 H new ATOM 0 HD2 ARG A 24 -1.793 -9.662 1.497 1.00 0.27 H new ATOM 0 HD3 ARG A 24 -1.339 -9.874 -0.182 1.00 0.27 H new ATOM 0 HE ARG A 24 1.093 -10.026 0.952 1.00 1.17 H new ATOM 0 HH11 ARG A 24 -1.994 -11.412 1.970 1.00 1.37 H new ATOM 0 HH12 ARG A 24 -1.241 -12.816 2.734 1.00 1.37 H new ATOM 0 HH21 ARG A 24 2.045 -11.836 1.912 1.00 2.38 H new ATOM 0 HH22 ARG A 24 1.038 -13.054 2.701 1.00 2.38 H new ATOM 357 N LYS A 25 -1.549 -6.264 -2.810 1.00 0.05 N ATOM 358 CA LYS A 25 -1.018 -6.390 -4.130 1.00 0.08 C ATOM 359 C LYS A 25 -0.751 -4.990 -4.703 1.00 0.07 C ATOM 360 O LYS A 25 0.247 -4.777 -5.384 1.00 0.11 O ATOM 361 CB LYS A 25 -2.027 -7.190 -4.970 1.00 0.12 C ATOM 362 CG LYS A 25 -2.124 -6.800 -6.438 1.00 0.22 C ATOM 363 CD LYS A 25 -0.805 -6.960 -7.184 1.00 0.50 C ATOM 364 CE LYS A 25 -0.912 -6.452 -8.613 1.00 0.68 C ATOM 365 NZ LYS A 25 0.396 -6.480 -9.321 1.00 1.33 N ATOM 0 H LYS A 25 -2.561 -6.139 -2.787 1.00 0.05 H new ATOM 0 HA LYS A 25 -0.067 -6.923 -4.135 1.00 0.08 H new ATOM 0 HB2 LYS A 25 -1.764 -8.246 -4.911 1.00 0.12 H new ATOM 0 HB3 LYS A 25 -3.013 -7.082 -4.519 1.00 0.12 H new ATOM 0 HG2 LYS A 25 -2.885 -7.412 -6.922 1.00 0.22 H new ATOM 0 HG3 LYS A 25 -2.454 -5.764 -6.512 1.00 0.22 H new ATOM 0 HD2 LYS A 25 -0.020 -6.415 -6.660 1.00 0.50 H new ATOM 0 HD3 LYS A 25 -0.514 -8.010 -7.190 1.00 0.50 H new ATOM 0 HE2 LYS A 25 -1.632 -7.061 -9.160 1.00 0.68 H new ATOM 0 HE3 LYS A 25 -1.297 -5.432 -8.606 1.00 0.68 H new ATOM 0 HZ1 LYS A 25 0.811 -5.527 -9.321 1.00 1.33 H new ATOM 0 HZ2 LYS A 25 1.039 -7.138 -8.836 1.00 1.33 H new ATOM 0 HZ3 LYS A 25 0.253 -6.795 -10.302 1.00 1.33 H new ATOM 379 N LEU A 26 -1.633 -4.025 -4.407 1.00 0.04 N ATOM 380 CA LEU A 26 -1.474 -2.663 -4.913 1.00 0.04 C ATOM 381 C LEU A 26 -0.296 -1.939 -4.255 1.00 0.04 C ATOM 382 O LEU A 26 0.582 -1.458 -4.963 1.00 0.04 O ATOM 383 CB LEU A 26 -2.789 -1.883 -4.755 1.00 0.04 C ATOM 384 CG LEU A 26 -2.776 -0.399 -5.129 1.00 0.04 C ATOM 385 CD1 LEU A 26 -2.247 0.417 -3.968 1.00 0.05 C ATOM 386 CD2 LEU A 26 -1.980 -0.154 -6.401 1.00 0.04 C ATOM 0 H LEU A 26 -2.458 -4.165 -3.823 1.00 0.04 H new ATOM 0 HA LEU A 26 -1.238 -2.722 -5.976 1.00 0.04 H new ATOM 0 HB2 LEU A 26 -3.549 -2.377 -5.361 1.00 0.04 H new ATOM 0 HB3 LEU A 26 -3.107 -1.966 -3.716 1.00 0.04 H new ATOM 0 HG LEU A 26 -3.798 -0.080 -5.335 1.00 0.04 H new ATOM 0 HD11 LEU A 26 -2.240 1.473 -4.239 1.00 0.05 H new ATOM 0 HD12 LEU A 26 -2.887 0.270 -3.098 1.00 0.05 H new ATOM 0 HD13 LEU A 26 -1.233 0.096 -3.730 1.00 0.05 H new ATOM 0 HD21 LEU A 26 -1.991 0.910 -6.638 1.00 0.04 H new ATOM 0 HD22 LEU A 26 -0.951 -0.483 -6.255 1.00 0.04 H new ATOM 0 HD23 LEU A 26 -2.426 -0.713 -7.223 1.00 0.04 H new ATOM 398 N VAL A 27 -0.266 -1.857 -2.919 1.00 0.04 N ATOM 399 CA VAL A 27 0.845 -1.191 -2.231 1.00 0.04 C ATOM 400 C VAL A 27 2.156 -1.826 -2.671 1.00 0.05 C ATOM 401 O VAL A 27 3.170 -1.159 -2.869 1.00 0.05 O ATOM 402 CB VAL A 27 0.733 -1.252 -0.682 1.00 0.05 C ATOM 403 CG1 VAL A 27 0.538 -2.671 -0.194 1.00 0.07 C ATOM 404 CG2 VAL A 27 1.974 -0.661 -0.031 1.00 0.05 C ATOM 0 H VAL A 27 -0.985 -2.236 -2.303 1.00 0.04 H new ATOM 0 HA VAL A 27 0.808 -0.137 -2.507 1.00 0.04 H new ATOM 0 HB VAL A 27 -0.141 -0.665 -0.399 1.00 0.05 H new ATOM 0 HG11 VAL A 27 0.464 -2.675 0.893 1.00 0.07 H new ATOM 0 HG12 VAL A 27 -0.377 -3.080 -0.622 1.00 0.07 H new ATOM 0 HG13 VAL A 27 1.387 -3.282 -0.502 1.00 0.07 H new ATOM 0 HG21 VAL A 27 1.876 -0.713 1.053 1.00 0.05 H new ATOM 0 HG22 VAL A 27 2.853 -1.225 -0.343 1.00 0.05 H new ATOM 0 HG23 VAL A 27 2.084 0.380 -0.336 1.00 0.05 H new ATOM 414 N LEU A 28 2.074 -3.127 -2.860 1.00 0.05 N ATOM 415 CA LEU A 28 3.165 -3.930 -3.345 1.00 0.05 C ATOM 416 C LEU A 28 3.579 -3.466 -4.727 1.00 0.05 C ATOM 417 O LEU A 28 4.744 -3.200 -4.990 1.00 0.06 O ATOM 418 CB LEU A 28 2.688 -5.375 -3.398 1.00 0.06 C ATOM 419 CG LEU A 28 3.733 -6.444 -3.145 1.00 0.06 C ATOM 420 CD1 LEU A 28 4.491 -6.131 -1.879 1.00 0.07 C ATOM 421 CD2 LEU A 28 3.054 -7.797 -3.041 1.00 0.06 C ATOM 0 H LEU A 28 1.226 -3.662 -2.675 1.00 0.05 H new ATOM 0 HA LEU A 28 4.028 -3.838 -2.686 1.00 0.05 H new ATOM 0 HB2 LEU A 28 1.891 -5.498 -2.665 1.00 0.06 H new ATOM 0 HB3 LEU A 28 2.249 -5.553 -4.380 1.00 0.06 H new ATOM 0 HG LEU A 28 4.442 -6.467 -3.973 1.00 0.06 H new ATOM 0 HD11 LEU A 28 5.240 -6.903 -1.703 1.00 0.07 H new ATOM 0 HD12 LEU A 28 4.983 -5.164 -1.979 1.00 0.07 H new ATOM 0 HD13 LEU A 28 3.798 -6.100 -1.038 1.00 0.07 H new ATOM 0 HD21 LEU A 28 3.804 -8.567 -2.859 1.00 0.06 H new ATOM 0 HD22 LEU A 28 2.340 -7.784 -2.217 1.00 0.06 H new ATOM 0 HD23 LEU A 28 2.530 -8.014 -3.972 1.00 0.06 H new ATOM 433 N ASP A 29 2.592 -3.326 -5.584 1.00 0.04 N ATOM 434 CA ASP A 29 2.810 -2.980 -6.981 1.00 0.05 C ATOM 435 C ASP A 29 3.376 -1.578 -7.087 1.00 0.03 C ATOM 436 O ASP A 29 4.254 -1.299 -7.902 1.00 0.04 O ATOM 437 CB ASP A 29 1.495 -3.054 -7.746 1.00 0.07 C ATOM 438 CG ASP A 29 1.705 -3.077 -9.245 1.00 0.16 C ATOM 439 OD1 ASP A 29 1.866 -4.176 -9.815 1.00 0.31 O ATOM 440 OD2 ASP A 29 1.703 -1.986 -9.859 1.00 0.29 O ATOM 0 H ASP A 29 1.610 -3.448 -5.336 1.00 0.04 H new ATOM 0 HA ASP A 29 3.519 -3.688 -7.410 1.00 0.05 H new ATOM 0 HB2 ASP A 29 0.951 -3.949 -7.444 1.00 0.07 H new ATOM 0 HB3 ASP A 29 0.874 -2.198 -7.481 1.00 0.07 H new ATOM 445 N GLN A 30 2.853 -0.695 -6.260 1.00 0.03 N ATOM 446 CA GLN A 30 3.340 0.662 -6.182 1.00 0.03 C ATOM 447 C GLN A 30 4.775 0.685 -5.726 1.00 0.03 C ATOM 448 O GLN A 30 5.617 1.333 -6.336 1.00 0.04 O ATOM 449 CB GLN A 30 2.496 1.435 -5.203 1.00 0.03 C ATOM 450 CG GLN A 30 1.017 1.419 -5.532 1.00 0.04 C ATOM 451 CD GLN A 30 0.727 1.889 -6.943 1.00 0.05 C ATOM 452 OE1 GLN A 30 0.528 3.076 -7.192 1.00 0.07 O ATOM 453 NE2 GLN A 30 0.702 0.951 -7.877 1.00 0.06 N ATOM 0 H GLN A 30 2.081 -0.900 -5.626 1.00 0.03 H new ATOM 0 HA GLN A 30 3.279 1.115 -7.172 1.00 0.03 H new ATOM 0 HB2 GLN A 30 2.642 1.022 -4.205 1.00 0.03 H new ATOM 0 HB3 GLN A 30 2.842 2.468 -5.174 1.00 0.03 H new ATOM 0 HG2 GLN A 30 0.631 0.408 -5.404 1.00 0.04 H new ATOM 0 HG3 GLN A 30 0.485 2.055 -4.825 1.00 0.04 H new ATOM 0 HE21 GLN A 30 0.873 -0.023 -7.626 1.00 0.06 H new ATOM 0 HE22 GLN A 30 0.512 1.202 -8.847 1.00 0.06 H new ATOM 462 N ALA A 31 5.037 -0.052 -4.661 1.00 0.02 N ATOM 463 CA ALA A 31 6.372 -0.157 -4.087 1.00 0.03 C ATOM 464 C ALA A 31 7.324 -0.714 -5.112 1.00 0.03 C ATOM 465 O ALA A 31 8.505 -0.375 -5.155 1.00 0.04 O ATOM 466 CB ALA A 31 6.327 -1.062 -2.870 1.00 0.03 C ATOM 0 H ALA A 31 4.330 -0.597 -4.167 1.00 0.02 H new ATOM 0 HA ALA A 31 6.719 0.831 -3.786 1.00 0.03 H new ATOM 0 HB1 ALA A 31 7.325 -1.142 -2.439 1.00 0.03 H new ATOM 0 HB2 ALA A 31 5.645 -0.643 -2.130 1.00 0.03 H new ATOM 0 HB3 ALA A 31 5.979 -2.052 -3.165 1.00 0.03 H new ATOM 472 N ALA A 32 6.769 -1.551 -5.954 1.00 0.03 N ATOM 473 CA ALA A 32 7.498 -2.163 -7.023 1.00 0.04 C ATOM 474 C ALA A 32 7.882 -1.108 -8.031 1.00 0.05 C ATOM 475 O ALA A 32 9.038 -1.008 -8.426 1.00 0.07 O ATOM 476 CB ALA A 32 6.630 -3.238 -7.644 1.00 0.05 C ATOM 0 H ALA A 32 5.788 -1.825 -5.911 1.00 0.03 H new ATOM 0 HA ALA A 32 8.415 -2.625 -6.656 1.00 0.04 H new ATOM 0 HB1 ALA A 32 7.171 -3.715 -8.461 1.00 0.05 H new ATOM 0 HB2 ALA A 32 6.380 -3.984 -6.890 1.00 0.05 H new ATOM 0 HB3 ALA A 32 5.714 -2.789 -8.028 1.00 0.05 H new ATOM 482 N SER A 33 6.920 -0.280 -8.385 1.00 0.05 N ATOM 483 CA SER A 33 7.142 0.791 -9.337 1.00 0.07 C ATOM 484 C SER A 33 8.236 1.724 -8.827 1.00 0.06 C ATOM 485 O SER A 33 9.075 2.203 -9.591 1.00 0.08 O ATOM 486 CB SER A 33 5.835 1.552 -9.540 1.00 0.10 C ATOM 487 OG SER A 33 6.028 2.726 -10.305 1.00 0.69 O ATOM 0 H SER A 33 5.967 -0.329 -8.024 1.00 0.05 H new ATOM 0 HA SER A 33 7.467 0.377 -10.292 1.00 0.07 H new ATOM 0 HB2 SER A 33 5.112 0.907 -10.039 1.00 0.10 H new ATOM 0 HB3 SER A 33 5.412 1.815 -8.570 1.00 0.10 H new ATOM 0 HG SER A 33 5.171 3.188 -10.417 1.00 0.69 H new ATOM 493 N VAL A 34 8.218 1.952 -7.518 1.00 0.04 N ATOM 494 CA VAL A 34 9.190 2.799 -6.860 1.00 0.04 C ATOM 495 C VAL A 34 10.561 2.205 -6.991 1.00 0.05 C ATOM 496 O VAL A 34 11.493 2.813 -7.517 1.00 0.07 O ATOM 497 CB VAL A 34 8.914 2.897 -5.361 1.00 0.03 C ATOM 498 CG1 VAL A 34 9.784 3.953 -4.722 1.00 0.04 C ATOM 499 CG2 VAL A 34 7.469 3.171 -5.098 1.00 0.04 C ATOM 0 H VAL A 34 7.524 1.551 -6.887 1.00 0.04 H new ATOM 0 HA VAL A 34 9.124 3.780 -7.330 1.00 0.04 H new ATOM 0 HB VAL A 34 9.161 1.935 -4.912 1.00 0.03 H new ATOM 0 HG11 VAL A 34 9.569 4.004 -3.655 1.00 0.04 H new ATOM 0 HG12 VAL A 34 10.833 3.698 -4.869 1.00 0.04 H new ATOM 0 HG13 VAL A 34 9.578 4.920 -5.180 1.00 0.04 H new ATOM 0 HG21 VAL A 34 7.301 3.236 -4.023 1.00 0.04 H new ATOM 0 HG22 VAL A 34 7.186 4.113 -5.567 1.00 0.04 H new ATOM 0 HG23 VAL A 34 6.864 2.364 -5.512 1.00 0.04 H new ATOM 509 N LEU A 35 10.651 1.000 -6.481 1.00 0.04 N ATOM 510 CA LEU A 35 11.901 0.303 -6.347 1.00 0.06 C ATOM 511 C LEU A 35 12.547 -0.041 -7.685 1.00 0.08 C ATOM 512 O LEU A 35 13.772 -0.070 -7.791 1.00 0.12 O ATOM 513 CB LEU A 35 11.641 -0.945 -5.537 1.00 0.05 C ATOM 514 CG LEU A 35 12.004 -0.880 -4.055 1.00 0.06 C ATOM 515 CD1 LEU A 35 11.976 0.544 -3.513 1.00 0.06 C ATOM 516 CD2 LEU A 35 11.018 -1.730 -3.303 1.00 0.06 C ATOM 0 H LEU A 35 9.846 0.472 -6.144 1.00 0.04 H new ATOM 0 HA LEU A 35 12.614 0.957 -5.846 1.00 0.06 H new ATOM 0 HB2 LEU A 35 10.582 -1.191 -5.619 1.00 0.05 H new ATOM 0 HB3 LEU A 35 12.196 -1.767 -5.989 1.00 0.05 H new ATOM 0 HG LEU A 35 13.023 -1.245 -3.927 1.00 0.06 H new ATOM 0 HD11 LEU A 35 12.241 0.536 -2.456 1.00 0.06 H new ATOM 0 HD12 LEU A 35 12.691 1.156 -4.062 1.00 0.06 H new ATOM 0 HD13 LEU A 35 10.975 0.959 -3.633 1.00 0.06 H new ATOM 0 HD21 LEU A 35 11.252 -1.703 -2.239 1.00 0.06 H new ATOM 0 HD22 LEU A 35 10.010 -1.346 -3.463 1.00 0.06 H new ATOM 0 HD23 LEU A 35 11.076 -2.758 -3.662 1.00 0.06 H new ATOM 528 N GLY A 36 11.743 -0.303 -8.702 1.00 0.08 N ATOM 529 CA GLY A 36 12.306 -0.649 -9.991 1.00 0.11 C ATOM 530 C GLY A 36 11.709 -1.905 -10.566 1.00 0.13 C ATOM 531 O GLY A 36 12.257 -2.502 -11.492 1.00 0.17 O ATOM 0 H GLY A 36 10.724 -0.283 -8.662 1.00 0.08 H new ATOM 0 HA2 GLY A 36 12.147 0.176 -10.686 1.00 0.11 H new ATOM 0 HA3 GLY A 36 13.384 -0.777 -9.890 1.00 0.11 H new ATOM 535 N TYR A 37 10.588 -2.301 -10.015 1.00 0.11 N ATOM 536 CA TYR A 37 9.978 -3.580 -10.324 1.00 0.14 C ATOM 537 C TYR A 37 8.757 -3.398 -11.214 1.00 0.17 C ATOM 538 O TYR A 37 8.212 -2.302 -11.313 1.00 0.24 O ATOM 539 CB TYR A 37 9.563 -4.259 -9.024 1.00 0.11 C ATOM 540 CG TYR A 37 10.613 -4.237 -7.944 1.00 0.10 C ATOM 541 CD1 TYR A 37 10.280 -4.257 -6.596 1.00 0.09 C ATOM 542 CD2 TYR A 37 11.947 -4.194 -8.286 1.00 0.12 C ATOM 543 CE1 TYR A 37 11.252 -4.234 -5.623 1.00 0.10 C ATOM 544 CE2 TYR A 37 12.927 -4.170 -7.328 1.00 0.13 C ATOM 545 CZ TYR A 37 12.510 -4.204 -5.922 1.00 0.12 C ATOM 546 OH TYR A 37 13.562 -4.170 -5.024 1.00 0.15 O ATOM 0 H TYR A 37 10.067 -1.746 -9.336 1.00 0.11 H new ATOM 0 HA TYR A 37 10.702 -4.196 -10.857 1.00 0.14 H new ATOM 0 HB2 TYR A 37 8.662 -3.774 -8.647 1.00 0.11 H new ATOM 0 HB3 TYR A 37 9.302 -5.295 -9.238 1.00 0.11 H new ATOM 0 HD1 TYR A 37 9.240 -4.291 -6.307 1.00 0.09 H new ATOM 0 HD2 TYR A 37 12.226 -4.179 -9.329 1.00 0.12 H new ATOM 0 HE1 TYR A 37 10.958 -4.241 -4.584 1.00 0.10 H new ATOM 0 HE2 TYR A 37 13.972 -4.127 -7.599 1.00 0.13 H new ATOM 0 HH TYR A 37 14.410 -4.153 -5.514 1.00 0.15 H new ATOM 556 N ALA A 38 8.322 -4.483 -11.839 1.00 0.21 N ATOM 557 CA ALA A 38 7.186 -4.435 -12.749 1.00 0.24 C ATOM 558 C ALA A 38 6.183 -5.535 -12.441 1.00 0.23 C ATOM 559 O ALA A 38 5.120 -5.615 -13.061 1.00 0.26 O ATOM 560 CB ALA A 38 7.667 -4.556 -14.184 1.00 0.33 C ATOM 0 H ALA A 38 8.739 -5.408 -11.733 1.00 0.21 H new ATOM 0 HA ALA A 38 6.685 -3.476 -12.614 1.00 0.24 H new ATOM 0 HB1 ALA A 38 6.812 -4.519 -14.859 1.00 0.33 H new ATOM 0 HB2 ALA A 38 8.344 -3.733 -14.411 1.00 0.33 H new ATOM 0 HB3 ALA A 38 8.191 -5.503 -14.314 1.00 0.33 H new ATOM 566 N SER A 39 6.517 -6.382 -11.483 1.00 0.21 N ATOM 567 CA SER A 39 5.674 -7.508 -11.134 1.00 0.23 C ATOM 568 C SER A 39 5.914 -7.898 -9.676 1.00 0.20 C ATOM 569 O SER A 39 5.748 -9.057 -9.293 1.00 0.25 O ATOM 570 CB SER A 39 5.975 -8.678 -12.081 1.00 0.32 C ATOM 571 OG SER A 39 5.118 -9.786 -11.848 1.00 1.15 O ATOM 0 H SER A 39 7.372 -6.309 -10.931 1.00 0.21 H new ATOM 0 HA SER A 39 4.624 -7.238 -11.242 1.00 0.23 H new ATOM 0 HB2 SER A 39 5.865 -8.346 -13.113 1.00 0.32 H new ATOM 0 HB3 SER A 39 7.012 -8.989 -11.955 1.00 0.32 H new ATOM 0 HG SER A 39 5.029 -9.933 -10.883 1.00 1.15 H new ATOM 577 N THR A 40 6.294 -6.902 -8.872 1.00 0.14 N ATOM 578 CA THR A 40 6.628 -7.087 -7.454 1.00 0.13 C ATOM 579 C THR A 40 7.599 -8.247 -7.245 1.00 0.16 C ATOM 580 O THR A 40 7.535 -8.963 -6.247 1.00 0.22 O ATOM 581 CB THR A 40 5.361 -7.290 -6.590 1.00 0.14 C ATOM 582 OG1 THR A 40 4.604 -8.424 -7.040 1.00 0.18 O ATOM 583 CG2 THR A 40 4.492 -6.045 -6.642 1.00 0.11 C ATOM 0 H THR A 40 6.380 -5.936 -9.188 1.00 0.14 H new ATOM 0 HA THR A 40 7.120 -6.170 -7.130 1.00 0.13 H new ATOM 0 HB THR A 40 5.678 -7.472 -5.563 1.00 0.14 H new ATOM 0 HG1 THR A 40 5.158 -8.972 -7.635 1.00 0.18 H new ATOM 0 HG21 THR A 40 3.602 -6.197 -6.031 1.00 0.11 H new ATOM 0 HG22 THR A 40 5.054 -5.193 -6.260 1.00 0.11 H new ATOM 0 HG23 THR A 40 4.196 -5.851 -7.673 1.00 0.11 H new ATOM 591 N GLU A 41 8.520 -8.388 -8.185 1.00 0.21 N ATOM 592 CA GLU A 41 9.433 -9.523 -8.228 1.00 0.26 C ATOM 593 C GLU A 41 10.335 -9.613 -6.995 1.00 0.25 C ATOM 594 O GLU A 41 10.577 -10.703 -6.480 1.00 0.40 O ATOM 595 CB GLU A 41 10.283 -9.464 -9.503 1.00 0.37 C ATOM 596 CG GLU A 41 10.892 -8.097 -9.789 1.00 0.47 C ATOM 597 CD GLU A 41 10.026 -7.255 -10.705 1.00 1.06 C ATOM 598 OE1 GLU A 41 8.937 -6.832 -10.275 1.00 1.37 O ATOM 599 OE2 GLU A 41 10.432 -7.001 -11.854 1.00 1.58 O ATOM 0 H GLU A 41 8.657 -7.718 -8.942 1.00 0.21 H new ATOM 0 HA GLU A 41 8.819 -10.424 -8.232 1.00 0.26 H new ATOM 0 HB2 GLU A 41 11.086 -10.197 -9.424 1.00 0.37 H new ATOM 0 HB3 GLU A 41 9.665 -9.758 -10.351 1.00 0.37 H new ATOM 0 HG2 GLU A 41 11.043 -7.567 -8.849 1.00 0.47 H new ATOM 0 HG3 GLU A 41 11.874 -8.228 -10.243 1.00 0.47 H new ATOM 606 N SER A 42 10.823 -8.481 -6.514 1.00 0.27 N ATOM 607 CA SER A 42 11.783 -8.495 -5.418 1.00 0.32 C ATOM 608 C SER A 42 11.218 -7.828 -4.170 1.00 0.28 C ATOM 609 O SER A 42 11.925 -7.124 -3.451 1.00 0.41 O ATOM 610 CB SER A 42 13.076 -7.808 -5.856 1.00 0.45 C ATOM 611 OG SER A 42 13.512 -8.304 -7.111 1.00 1.23 O ATOM 0 H SER A 42 10.576 -7.553 -6.858 1.00 0.27 H new ATOM 0 HA SER A 42 11.996 -9.533 -5.164 1.00 0.32 H new ATOM 0 HB2 SER A 42 12.917 -6.732 -5.921 1.00 0.45 H new ATOM 0 HB3 SER A 42 13.851 -7.971 -5.107 1.00 0.45 H new ATOM 0 HG SER A 42 14.340 -7.849 -7.373 1.00 1.23 H new ATOM 617 N LEU A 43 9.936 -8.038 -3.930 1.00 0.16 N ATOM 618 CA LEU A 43 9.286 -7.497 -2.752 1.00 0.12 C ATOM 619 C LEU A 43 8.879 -8.576 -1.768 1.00 0.13 C ATOM 620 O LEU A 43 9.057 -9.771 -2.014 1.00 0.19 O ATOM 621 CB LEU A 43 8.057 -6.723 -3.180 1.00 0.09 C ATOM 622 CG LEU A 43 8.361 -5.448 -3.942 1.00 0.08 C ATOM 623 CD1 LEU A 43 7.107 -4.901 -4.565 1.00 0.08 C ATOM 624 CD2 LEU A 43 8.973 -4.426 -3.017 1.00 0.10 C ATOM 0 H LEU A 43 9.323 -8.581 -4.538 1.00 0.16 H new ATOM 0 HA LEU A 43 10.001 -6.848 -2.247 1.00 0.12 H new ATOM 0 HB2 LEU A 43 7.435 -7.366 -3.803 1.00 0.09 H new ATOM 0 HB3 LEU A 43 7.472 -6.474 -2.295 1.00 0.09 H new ATOM 0 HG LEU A 43 9.073 -5.675 -4.736 1.00 0.08 H new ATOM 0 HD11 LEU A 43 7.340 -3.986 -5.109 1.00 0.08 H new ATOM 0 HD12 LEU A 43 6.692 -5.637 -5.254 1.00 0.08 H new ATOM 0 HD13 LEU A 43 6.378 -4.683 -3.784 1.00 0.08 H new ATOM 0 HD21 LEU A 43 9.188 -3.514 -3.574 1.00 0.10 H new ATOM 0 HD22 LEU A 43 8.276 -4.203 -2.209 1.00 0.10 H new ATOM 0 HD23 LEU A 43 9.898 -4.822 -2.598 1.00 0.10 H new ATOM 636 N ASP A 44 8.340 -8.124 -0.648 1.00 0.10 N ATOM 637 CA ASP A 44 7.781 -8.998 0.361 1.00 0.12 C ATOM 638 C ASP A 44 6.674 -8.255 1.078 1.00 0.12 C ATOM 639 O ASP A 44 6.749 -7.039 1.248 1.00 0.19 O ATOM 640 CB ASP A 44 8.836 -9.404 1.384 1.00 0.14 C ATOM 641 CG ASP A 44 8.608 -10.801 1.914 1.00 0.19 C ATOM 642 OD1 ASP A 44 9.363 -11.719 1.526 1.00 0.35 O ATOM 643 OD2 ASP A 44 7.667 -10.996 2.711 1.00 0.29 O ATOM 0 H ASP A 44 8.279 -7.133 -0.415 1.00 0.10 H new ATOM 0 HA ASP A 44 7.404 -9.898 -0.125 1.00 0.12 H new ATOM 0 HB2 ASP A 44 9.824 -9.347 0.927 1.00 0.14 H new ATOM 0 HB3 ASP A 44 8.827 -8.697 2.213 1.00 0.14 H new ATOM 648 N THR A 45 5.648 -8.968 1.488 1.00 0.09 N ATOM 649 CA THR A 45 4.582 -8.362 2.258 1.00 0.08 C ATOM 650 C THR A 45 4.761 -8.656 3.735 1.00 0.08 C ATOM 651 O THR A 45 4.076 -8.087 4.581 1.00 0.11 O ATOM 652 CB THR A 45 3.203 -8.848 1.794 1.00 0.09 C ATOM 653 OG1 THR A 45 3.212 -10.269 1.608 1.00 0.15 O ATOM 654 CG2 THR A 45 2.802 -8.164 0.504 1.00 0.09 C ATOM 0 H THR A 45 5.528 -9.964 1.303 1.00 0.09 H new ATOM 0 HA THR A 45 4.634 -7.285 2.096 1.00 0.08 H new ATOM 0 HB THR A 45 2.476 -8.595 2.565 1.00 0.09 H new ATOM 0 HG1 THR A 45 3.645 -10.697 2.376 1.00 0.15 H new ATOM 0 HG21 THR A 45 1.821 -8.522 0.192 1.00 0.09 H new ATOM 0 HG22 THR A 45 2.761 -7.086 0.661 1.00 0.09 H new ATOM 0 HG23 THR A 45 3.535 -8.390 -0.271 1.00 0.09 H new ATOM 662 N HIS A 46 5.699 -9.539 4.042 1.00 0.07 N ATOM 663 CA HIS A 46 5.968 -9.911 5.421 1.00 0.08 C ATOM 664 C HIS A 46 7.190 -9.161 5.927 1.00 0.08 C ATOM 665 O HIS A 46 7.545 -9.253 7.103 1.00 0.12 O ATOM 666 CB HIS A 46 6.213 -11.421 5.554 1.00 0.12 C ATOM 667 CG HIS A 46 5.098 -12.284 5.052 1.00 0.18 C ATOM 668 ND1 HIS A 46 4.523 -12.355 3.834 1.00 0.27 N flip ATOM 669 CD2 HIS A 46 4.482 -13.248 5.818 1.00 0.25 C flip ATOM 670 CE1 HIS A 46 3.584 -13.354 3.878 1.00 0.34 C flip ATOM 671 NE2 HIS A 46 3.580 -13.876 5.088 1.00 0.33 N flip ATOM 0 H HIS A 46 6.286 -10.011 3.354 1.00 0.07 H new ATOM 0 HA HIS A 46 5.093 -9.648 6.016 1.00 0.08 H new ATOM 0 HB2 HIS A 46 7.124 -11.676 5.012 1.00 0.12 H new ATOM 0 HB3 HIS A 46 6.391 -11.655 6.604 1.00 0.12 H new ATOM 0 HD2 HIS A 46 4.703 -13.457 6.854 1.00 0.25 H new ATOM 0 HE1 HIS A 46 2.953 -13.662 3.057 1.00 0.34 H new ATOM 0 HE2 HIS A 46 2.981 -14.637 5.407 1.00 0.33 H new ATOM 680 N GLU A 47 7.827 -8.414 5.035 1.00 0.08 N ATOM 681 CA GLU A 47 9.028 -7.680 5.377 1.00 0.08 C ATOM 682 C GLU A 47 8.783 -6.192 5.168 1.00 0.07 C ATOM 683 O GLU A 47 7.984 -5.796 4.316 1.00 0.07 O ATOM 684 CB GLU A 47 10.212 -8.199 4.553 1.00 0.10 C ATOM 685 CG GLU A 47 10.703 -7.275 3.453 1.00 0.12 C ATOM 686 CD GLU A 47 11.785 -7.936 2.621 1.00 0.33 C ATOM 687 OE1 GLU A 47 11.684 -7.924 1.376 1.00 0.55 O ATOM 688 OE2 GLU A 47 12.728 -8.505 3.213 1.00 0.57 O ATOM 0 H GLU A 47 7.527 -8.303 4.066 1.00 0.08 H new ATOM 0 HA GLU A 47 9.279 -7.832 6.427 1.00 0.08 H new ATOM 0 HB2 GLU A 47 11.042 -8.401 5.230 1.00 0.10 H new ATOM 0 HB3 GLU A 47 9.929 -9.151 4.103 1.00 0.10 H new ATOM 0 HG2 GLU A 47 9.868 -6.994 2.811 1.00 0.12 H new ATOM 0 HG3 GLU A 47 11.090 -6.356 3.893 1.00 0.12 H new ATOM 695 N SER A 48 9.449 -5.377 5.964 1.00 0.07 N ATOM 696 CA SER A 48 9.138 -3.961 6.034 1.00 0.07 C ATOM 697 C SER A 48 9.836 -3.189 4.926 1.00 0.06 C ATOM 698 O SER A 48 10.936 -3.540 4.513 1.00 0.09 O ATOM 699 CB SER A 48 9.553 -3.413 7.394 1.00 0.11 C ATOM 700 OG SER A 48 9.246 -4.338 8.424 1.00 0.54 O ATOM 0 H SER A 48 10.212 -5.672 6.573 1.00 0.07 H new ATOM 0 HA SER A 48 8.063 -3.838 5.903 1.00 0.07 H new ATOM 0 HB2 SER A 48 10.622 -3.202 7.395 1.00 0.11 H new ATOM 0 HB3 SER A 48 9.042 -2.469 7.582 1.00 0.11 H new ATOM 0 HG SER A 48 9.522 -3.968 9.289 1.00 0.54 H new ATOM 706 N PHE A 49 9.172 -2.125 4.468 1.00 0.05 N ATOM 707 CA PHE A 49 9.671 -1.259 3.393 1.00 0.05 C ATOM 708 C PHE A 49 11.088 -0.782 3.662 1.00 0.06 C ATOM 709 O PHE A 49 11.822 -0.448 2.736 1.00 0.06 O ATOM 710 CB PHE A 49 8.757 -0.052 3.210 1.00 0.05 C ATOM 711 CG PHE A 49 7.356 -0.406 2.824 1.00 0.03 C ATOM 712 CD1 PHE A 49 6.987 -0.494 1.494 1.00 0.04 C ATOM 713 CD2 PHE A 49 6.403 -0.631 3.795 1.00 0.04 C ATOM 714 CE1 PHE A 49 5.688 -0.801 1.144 1.00 0.05 C ATOM 715 CE2 PHE A 49 5.111 -0.939 3.454 1.00 0.05 C ATOM 716 CZ PHE A 49 4.750 -1.021 2.128 1.00 0.04 C ATOM 0 H PHE A 49 8.265 -1.837 4.835 1.00 0.05 H new ATOM 0 HA PHE A 49 9.679 -1.855 2.480 1.00 0.05 H new ATOM 0 HB2 PHE A 49 8.735 0.519 4.138 1.00 0.05 H new ATOM 0 HB3 PHE A 49 9.180 0.600 2.446 1.00 0.05 H new ATOM 0 HD1 PHE A 49 7.722 -0.321 0.722 1.00 0.04 H new ATOM 0 HD2 PHE A 49 6.678 -0.564 4.837 1.00 0.04 H new ATOM 0 HE1 PHE A 49 5.408 -0.868 0.103 1.00 0.05 H new ATOM 0 HE2 PHE A 49 4.377 -1.117 4.226 1.00 0.05 H new ATOM 0 HZ PHE A 49 3.731 -1.258 1.859 1.00 0.04 H new ATOM 726 N LYS A 50 11.433 -0.700 4.934 1.00 0.07 N ATOM 727 CA LYS A 50 12.796 -0.458 5.357 1.00 0.09 C ATOM 728 C LYS A 50 13.760 -1.368 4.613 1.00 0.09 C ATOM 729 O LYS A 50 14.741 -0.917 4.028 1.00 0.13 O ATOM 730 CB LYS A 50 12.891 -0.725 6.848 1.00 0.14 C ATOM 731 CG LYS A 50 14.137 -0.162 7.505 1.00 1.25 C ATOM 732 CD LYS A 50 14.239 1.353 7.356 1.00 2.09 C ATOM 733 CE LYS A 50 13.079 2.072 8.033 1.00 2.22 C ATOM 734 NZ LYS A 50 13.049 1.829 9.499 1.00 2.98 N ATOM 0 H LYS A 50 10.772 -0.800 5.704 1.00 0.07 H new ATOM 0 HA LYS A 50 13.065 0.575 5.137 1.00 0.09 H new ATOM 0 HB2 LYS A 50 12.014 -0.302 7.338 1.00 0.14 H new ATOM 0 HB3 LYS A 50 12.861 -1.802 7.015 1.00 0.14 H new ATOM 0 HG2 LYS A 50 14.135 -0.421 8.564 1.00 1.25 H new ATOM 0 HG3 LYS A 50 15.019 -0.628 7.065 1.00 1.25 H new ATOM 0 HD2 LYS A 50 15.180 1.697 7.786 1.00 2.09 H new ATOM 0 HD3 LYS A 50 14.259 1.613 6.298 1.00 2.09 H new ATOM 0 HE2 LYS A 50 13.158 3.143 7.845 1.00 2.22 H new ATOM 0 HE3 LYS A 50 12.140 1.739 7.592 1.00 2.22 H new ATOM 0 HZ1 LYS A 50 12.355 2.465 9.942 1.00 2.98 H new ATOM 0 HZ2 LYS A 50 12.780 0.841 9.682 1.00 2.98 H new ATOM 0 HZ3 LYS A 50 13.991 2.011 9.900 1.00 2.98 H new ATOM 748 N ASP A 51 13.450 -2.650 4.636 1.00 0.10 N ATOM 749 CA ASP A 51 14.266 -3.655 3.964 1.00 0.12 C ATOM 750 C ASP A 51 14.127 -3.543 2.448 1.00 0.12 C ATOM 751 O ASP A 51 15.052 -3.856 1.699 1.00 0.20 O ATOM 752 CB ASP A 51 13.872 -5.056 4.419 1.00 0.18 C ATOM 753 CG ASP A 51 14.896 -6.099 4.015 1.00 0.26 C ATOM 754 OD1 ASP A 51 15.633 -6.602 4.888 1.00 0.45 O ATOM 755 OD2 ASP A 51 14.961 -6.429 2.810 1.00 0.58 O ATOM 0 H ASP A 51 12.633 -3.027 5.116 1.00 0.10 H new ATOM 0 HA ASP A 51 15.307 -3.476 4.232 1.00 0.12 H new ATOM 0 HB2 ASP A 51 13.755 -5.065 5.503 1.00 0.18 H new ATOM 0 HB3 ASP A 51 12.903 -5.316 3.992 1.00 0.18 H new ATOM 760 N LEU A 52 12.968 -3.068 2.009 1.00 0.08 N ATOM 761 CA LEU A 52 12.683 -2.891 0.593 1.00 0.07 C ATOM 762 C LEU A 52 13.526 -1.759 0.035 1.00 0.08 C ATOM 763 O LEU A 52 13.759 -1.666 -1.171 1.00 0.11 O ATOM 764 CB LEU A 52 11.190 -2.605 0.388 1.00 0.06 C ATOM 765 CG LEU A 52 10.257 -3.824 0.429 1.00 0.07 C ATOM 766 CD1 LEU A 52 10.368 -4.551 1.741 1.00 0.09 C ATOM 767 CD2 LEU A 52 8.816 -3.415 0.224 1.00 0.08 C ATOM 0 H LEU A 52 12.201 -2.795 2.624 1.00 0.08 H new ATOM 0 HA LEU A 52 12.934 -3.808 0.060 1.00 0.07 H new ATOM 0 HB2 LEU A 52 10.867 -1.900 1.154 1.00 0.06 H new ATOM 0 HB3 LEU A 52 11.065 -2.109 -0.575 1.00 0.06 H new ATOM 0 HG LEU A 52 10.567 -4.486 -0.380 1.00 0.07 H new ATOM 0 HD11 LEU A 52 9.696 -5.409 1.740 1.00 0.09 H new ATOM 0 HD12 LEU A 52 11.393 -4.894 1.882 1.00 0.09 H new ATOM 0 HD13 LEU A 52 10.096 -3.878 2.554 1.00 0.09 H new ATOM 0 HD21 LEU A 52 8.179 -4.299 0.258 1.00 0.08 H new ATOM 0 HD22 LEU A 52 8.519 -2.723 1.012 1.00 0.08 H new ATOM 0 HD23 LEU A 52 8.710 -2.928 -0.746 1.00 0.08 H new ATOM 779 N GLY A 53 13.999 -0.914 0.932 1.00 0.06 N ATOM 780 CA GLY A 53 14.886 0.151 0.549 1.00 0.06 C ATOM 781 C GLY A 53 14.241 1.515 0.610 1.00 0.07 C ATOM 782 O GLY A 53 14.804 2.488 0.106 1.00 0.12 O ATOM 0 H GLY A 53 13.780 -0.950 1.928 1.00 0.06 H new ATOM 0 HA2 GLY A 53 15.759 0.140 1.201 1.00 0.06 H new ATOM 0 HA3 GLY A 53 15.243 -0.030 -0.465 1.00 0.06 H new ATOM 786 N PHE A 54 13.063 1.609 1.210 1.00 0.05 N ATOM 787 CA PHE A 54 12.383 2.887 1.299 1.00 0.05 C ATOM 788 C PHE A 54 13.000 3.798 2.356 1.00 0.07 C ATOM 789 O PHE A 54 13.627 3.336 3.314 1.00 0.12 O ATOM 790 CB PHE A 54 10.889 2.687 1.550 1.00 0.04 C ATOM 791 CG PHE A 54 10.200 2.081 0.373 1.00 0.04 C ATOM 792 CD1 PHE A 54 9.597 2.874 -0.583 1.00 0.04 C ATOM 793 CD2 PHE A 54 10.134 0.710 0.241 1.00 0.05 C ATOM 794 CE1 PHE A 54 8.939 2.312 -1.652 1.00 0.06 C ATOM 795 CE2 PHE A 54 9.485 0.136 -0.825 1.00 0.06 C ATOM 796 CZ PHE A 54 8.958 0.975 -1.843 1.00 0.04 C ATOM 0 H PHE A 54 12.566 0.826 1.636 1.00 0.05 H new ATOM 0 HA PHE A 54 12.509 3.388 0.339 1.00 0.05 H new ATOM 0 HB2 PHE A 54 10.750 2.046 2.421 1.00 0.04 H new ATOM 0 HB3 PHE A 54 10.429 3.647 1.784 1.00 0.04 H new ATOM 0 HD1 PHE A 54 9.643 3.949 -0.490 1.00 0.04 H new ATOM 0 HD2 PHE A 54 10.598 0.080 0.985 1.00 0.05 H new ATOM 0 HE1 PHE A 54 8.403 2.945 -2.344 1.00 0.06 H new ATOM 0 HE2 PHE A 54 9.377 -0.937 -0.888 1.00 0.06 H new ATOM 0 HZ PHE A 54 8.577 0.549 -2.759 1.00 0.04 H new ATOM 806 N ASP A 55 12.792 5.095 2.172 1.00 0.08 N ATOM 807 CA ASP A 55 13.387 6.119 3.027 1.00 0.12 C ATOM 808 C ASP A 55 12.668 7.442 2.781 1.00 0.09 C ATOM 809 O ASP A 55 11.567 7.448 2.234 1.00 0.08 O ATOM 810 CB ASP A 55 14.886 6.264 2.726 1.00 0.22 C ATOM 811 CG ASP A 55 15.665 6.923 3.855 1.00 0.76 C ATOM 812 OD1 ASP A 55 16.156 6.198 4.751 1.00 1.08 O ATOM 813 OD2 ASP A 55 15.791 8.164 3.852 1.00 1.05 O ATOM 0 H ASP A 55 12.206 5.469 1.426 1.00 0.08 H new ATOM 0 HA ASP A 55 13.279 5.830 4.072 1.00 0.12 H new ATOM 0 HB2 ASP A 55 15.307 5.278 2.530 1.00 0.22 H new ATOM 0 HB3 ASP A 55 15.012 6.851 1.816 1.00 0.22 H new ATOM 818 N SER A 56 13.304 8.553 3.128 1.00 0.12 N ATOM 819 CA SER A 56 12.720 9.882 2.956 1.00 0.13 C ATOM 820 C SER A 56 12.771 10.331 1.490 1.00 0.12 C ATOM 821 O SER A 56 12.944 11.510 1.184 1.00 0.14 O ATOM 822 CB SER A 56 13.458 10.880 3.850 1.00 0.18 C ATOM 823 OG SER A 56 14.864 10.762 3.689 1.00 1.18 O ATOM 0 H SER A 56 14.239 8.561 3.537 1.00 0.12 H new ATOM 0 HA SER A 56 11.670 9.841 3.247 1.00 0.13 H new ATOM 0 HB2 SER A 56 13.144 11.895 3.605 1.00 0.18 H new ATOM 0 HB3 SER A 56 13.192 10.706 4.893 1.00 0.18 H new ATOM 0 HG SER A 56 15.315 11.411 4.269 1.00 1.18 H new ATOM 829 N LEU A 57 12.586 9.366 0.601 1.00 0.11 N ATOM 830 CA LEU A 57 12.616 9.573 -0.831 1.00 0.11 C ATOM 831 C LEU A 57 11.588 8.675 -1.497 1.00 0.08 C ATOM 832 O LEU A 57 10.564 9.129 -2.004 1.00 0.08 O ATOM 833 CB LEU A 57 13.992 9.198 -1.353 1.00 0.14 C ATOM 834 CG LEU A 57 15.159 9.870 -0.645 1.00 0.19 C ATOM 835 CD1 LEU A 57 16.465 9.192 -1.016 1.00 0.24 C ATOM 836 CD2 LEU A 57 15.205 11.349 -0.983 1.00 0.21 C ATOM 0 H LEU A 57 12.407 8.397 0.866 1.00 0.11 H new ATOM 0 HA LEU A 57 12.394 10.617 -1.052 1.00 0.11 H new ATOM 0 HB2 LEU A 57 14.112 8.118 -1.272 1.00 0.14 H new ATOM 0 HB3 LEU A 57 14.040 9.445 -2.414 1.00 0.14 H new ATOM 0 HG LEU A 57 15.016 9.771 0.431 1.00 0.19 H new ATOM 0 HD11 LEU A 57 17.290 9.685 -0.501 1.00 0.24 H new ATOM 0 HD12 LEU A 57 16.427 8.143 -0.721 1.00 0.24 H new ATOM 0 HD13 LEU A 57 16.617 9.260 -2.093 1.00 0.24 H new ATOM 0 HD21 LEU A 57 16.046 11.814 -0.468 1.00 0.21 H new ATOM 0 HD22 LEU A 57 15.325 11.473 -2.059 1.00 0.21 H new ATOM 0 HD23 LEU A 57 14.277 11.824 -0.665 1.00 0.21 H new ATOM 848 N THR A 58 11.872 7.384 -1.457 1.00 0.06 N ATOM 849 CA THR A 58 11.057 6.386 -2.118 1.00 0.05 C ATOM 850 C THR A 58 9.726 6.184 -1.417 1.00 0.04 C ATOM 851 O THR A 58 8.698 5.998 -2.065 1.00 0.04 O ATOM 852 CB THR A 58 11.811 5.056 -2.172 1.00 0.05 C ATOM 853 OG1 THR A 58 12.505 4.861 -0.933 1.00 0.07 O ATOM 854 CG2 THR A 58 12.797 5.041 -3.321 1.00 0.07 C ATOM 0 H THR A 58 12.678 7.000 -0.963 1.00 0.06 H new ATOM 0 HA THR A 58 10.853 6.744 -3.127 1.00 0.05 H new ATOM 0 HB THR A 58 11.095 4.249 -2.329 1.00 0.05 H new ATOM 0 HG1 THR A 58 13.355 4.403 -1.103 1.00 0.07 H new ATOM 0 HG21 THR A 58 13.321 4.085 -3.339 1.00 0.07 H new ATOM 0 HG22 THR A 58 12.263 5.179 -4.261 1.00 0.07 H new ATOM 0 HG23 THR A 58 13.518 5.848 -3.192 1.00 0.07 H new ATOM 862 N ALA A 59 9.745 6.211 -0.092 1.00 0.04 N ATOM 863 CA ALA A 59 8.524 6.115 0.682 1.00 0.04 C ATOM 864 C ALA A 59 7.578 7.229 0.295 1.00 0.04 C ATOM 865 O ALA A 59 6.369 7.060 0.296 1.00 0.05 O ATOM 866 CB ALA A 59 8.824 6.196 2.171 1.00 0.04 C ATOM 0 H ALA A 59 10.594 6.299 0.466 1.00 0.04 H new ATOM 0 HA ALA A 59 8.058 5.153 0.470 1.00 0.04 H new ATOM 0 HB1 ALA A 59 7.894 6.122 2.734 1.00 0.04 H new ATOM 0 HB2 ALA A 59 9.486 5.377 2.454 1.00 0.04 H new ATOM 0 HB3 ALA A 59 9.308 7.147 2.393 1.00 0.04 H new ATOM 872 N LEU A 60 8.157 8.370 -0.040 1.00 0.05 N ATOM 873 CA LEU A 60 7.395 9.547 -0.408 1.00 0.07 C ATOM 874 C LEU A 60 6.648 9.326 -1.710 1.00 0.06 C ATOM 875 O LEU A 60 5.452 9.601 -1.789 1.00 0.07 O ATOM 876 CB LEU A 60 8.318 10.763 -0.516 1.00 0.09 C ATOM 877 CG LEU A 60 8.880 11.293 0.817 1.00 0.13 C ATOM 878 CD1 LEU A 60 7.773 11.811 1.702 1.00 0.46 C ATOM 879 CD2 LEU A 60 9.641 10.222 1.567 1.00 0.36 C ATOM 0 H LEU A 60 9.168 8.504 -0.064 1.00 0.05 H new ATOM 0 HA LEU A 60 6.658 9.736 0.373 1.00 0.07 H new ATOM 0 HB2 LEU A 60 9.155 10.505 -1.165 1.00 0.09 H new ATOM 0 HB3 LEU A 60 7.771 11.569 -1.005 1.00 0.09 H new ATOM 0 HG LEU A 60 9.563 12.106 0.568 1.00 0.13 H new ATOM 0 HD11 LEU A 60 8.196 12.179 2.636 1.00 0.46 H new ATOM 0 HD12 LEU A 60 7.252 12.623 1.195 1.00 0.46 H new ATOM 0 HD13 LEU A 60 7.070 11.005 1.915 1.00 0.46 H new ATOM 0 HD21 LEU A 60 10.022 10.633 2.502 1.00 0.36 H new ATOM 0 HD22 LEU A 60 8.975 9.386 1.783 1.00 0.36 H new ATOM 0 HD23 LEU A 60 10.475 9.873 0.957 1.00 0.36 H new ATOM 891 N GLU A 61 7.338 8.808 -2.719 1.00 0.05 N ATOM 892 CA GLU A 61 6.691 8.530 -3.997 1.00 0.05 C ATOM 893 C GLU A 61 5.786 7.312 -3.890 1.00 0.05 C ATOM 894 O GLU A 61 4.784 7.224 -4.582 1.00 0.06 O ATOM 895 CB GLU A 61 7.713 8.349 -5.122 1.00 0.07 C ATOM 896 CG GLU A 61 8.934 7.549 -4.719 1.00 0.11 C ATOM 897 CD GLU A 61 9.955 7.435 -5.830 1.00 0.25 C ATOM 898 OE1 GLU A 61 9.840 6.514 -6.666 1.00 0.37 O ATOM 899 OE2 GLU A 61 10.885 8.264 -5.872 1.00 0.44 O ATOM 0 H GLU A 61 8.330 8.575 -2.680 1.00 0.05 H new ATOM 0 HA GLU A 61 6.078 9.395 -4.248 1.00 0.05 H new ATOM 0 HB2 GLU A 61 7.228 7.854 -5.964 1.00 0.07 H new ATOM 0 HB3 GLU A 61 8.033 9.331 -5.470 1.00 0.07 H new ATOM 0 HG2 GLU A 61 9.399 8.017 -3.851 1.00 0.11 H new ATOM 0 HG3 GLU A 61 8.623 6.550 -4.414 1.00 0.11 H new ATOM 906 N LEU A 62 6.131 6.379 -3.016 1.00 0.04 N ATOM 907 CA LEU A 62 5.265 5.237 -2.750 1.00 0.03 C ATOM 908 C LEU A 62 3.994 5.685 -2.062 1.00 0.04 C ATOM 909 O LEU A 62 2.896 5.285 -2.434 1.00 0.05 O ATOM 910 CB LEU A 62 5.942 4.224 -1.858 1.00 0.03 C ATOM 911 CG LEU A 62 5.029 3.084 -1.438 1.00 0.03 C ATOM 912 CD1 LEU A 62 4.511 2.349 -2.652 1.00 0.03 C ATOM 913 CD2 LEU A 62 5.760 2.151 -0.517 1.00 0.04 C ATOM 0 H LEU A 62 6.999 6.388 -2.481 1.00 0.04 H new ATOM 0 HA LEU A 62 5.039 4.781 -3.714 1.00 0.03 H new ATOM 0 HB2 LEU A 62 6.807 3.814 -2.378 1.00 0.03 H new ATOM 0 HB3 LEU A 62 6.315 4.728 -0.967 1.00 0.03 H new ATOM 0 HG LEU A 62 4.173 3.495 -0.902 1.00 0.03 H new ATOM 0 HD11 LEU A 62 3.859 1.536 -2.334 1.00 0.03 H new ATOM 0 HD12 LEU A 62 3.950 3.039 -3.283 1.00 0.03 H new ATOM 0 HD13 LEU A 62 5.350 1.942 -3.216 1.00 0.03 H new ATOM 0 HD21 LEU A 62 5.097 1.338 -0.222 1.00 0.04 H new ATOM 0 HD22 LEU A 62 6.631 1.742 -1.030 1.00 0.04 H new ATOM 0 HD23 LEU A 62 6.084 2.695 0.370 1.00 0.04 H new ATOM 925 N ARG A 63 4.165 6.499 -1.041 1.00 0.05 N ATOM 926 CA ARG A 63 3.058 7.088 -0.330 1.00 0.06 C ATOM 927 C ARG A 63 2.196 7.810 -1.341 1.00 0.06 C ATOM 928 O ARG A 63 0.974 7.681 -1.352 1.00 0.08 O ATOM 929 CB ARG A 63 3.609 8.046 0.738 1.00 0.10 C ATOM 930 CG ARG A 63 2.613 9.053 1.294 1.00 0.15 C ATOM 931 CD ARG A 63 2.532 10.322 0.452 1.00 0.43 C ATOM 932 NE ARG A 63 3.824 10.989 0.281 1.00 0.21 N ATOM 933 CZ ARG A 63 4.023 12.287 0.523 1.00 0.52 C ATOM 934 NH1 ARG A 63 3.074 13.018 1.096 1.00 0.74 N ATOM 935 NH2 ARG A 63 5.178 12.853 0.203 1.00 0.76 N ATOM 0 H ARG A 63 5.081 6.769 -0.682 1.00 0.05 H new ATOM 0 HA ARG A 63 2.454 6.336 0.177 1.00 0.06 H new ATOM 0 HB2 ARG A 63 4.000 7.453 1.565 1.00 0.10 H new ATOM 0 HB3 ARG A 63 4.451 8.592 0.312 1.00 0.10 H new ATOM 0 HG2 ARG A 63 1.627 8.592 1.346 1.00 0.15 H new ATOM 0 HG3 ARG A 63 2.897 9.315 2.313 1.00 0.15 H new ATOM 0 HD2 ARG A 63 2.127 10.073 -0.529 1.00 0.43 H new ATOM 0 HD3 ARG A 63 1.832 11.015 0.919 1.00 0.43 H new ATOM 0 HE ARG A 63 4.615 10.432 -0.041 1.00 0.21 H new ATOM 0 HH11 ARG A 63 2.186 12.589 1.354 1.00 0.74 H new ATOM 0 HH12 ARG A 63 3.233 14.009 1.278 1.00 0.74 H new ATOM 0 HH21 ARG A 63 5.916 12.297 -0.229 1.00 0.76 H new ATOM 0 HH22 ARG A 63 5.329 13.845 0.388 1.00 0.76 H new ATOM 949 N ASP A 64 2.876 8.534 -2.222 1.00 0.06 N ATOM 950 CA ASP A 64 2.231 9.241 -3.308 1.00 0.07 C ATOM 951 C ASP A 64 1.466 8.264 -4.195 1.00 0.06 C ATOM 952 O ASP A 64 0.346 8.544 -4.624 1.00 0.07 O ATOM 953 CB ASP A 64 3.270 9.993 -4.130 1.00 0.09 C ATOM 954 CG ASP A 64 2.681 11.182 -4.861 1.00 0.19 C ATOM 955 OD1 ASP A 64 2.123 10.985 -5.963 1.00 0.32 O ATOM 956 OD2 ASP A 64 2.777 12.315 -4.346 1.00 0.39 O ATOM 0 H ASP A 64 3.890 8.644 -2.199 1.00 0.06 H new ATOM 0 HA ASP A 64 1.525 9.958 -2.890 1.00 0.07 H new ATOM 0 HB2 ASP A 64 4.070 10.334 -3.474 1.00 0.09 H new ATOM 0 HB3 ASP A 64 3.719 9.312 -4.853 1.00 0.09 H new ATOM 961 N HIS A 65 2.076 7.102 -4.437 1.00 0.05 N ATOM 962 CA HIS A 65 1.468 6.055 -5.239 1.00 0.05 C ATOM 963 C HIS A 65 0.188 5.541 -4.610 1.00 0.05 C ATOM 964 O HIS A 65 -0.806 5.394 -5.295 1.00 0.06 O ATOM 965 CB HIS A 65 2.424 4.888 -5.423 1.00 0.04 C ATOM 966 CG HIS A 65 3.603 5.161 -6.296 1.00 0.04 C ATOM 967 ND1 HIS A 65 4.814 4.592 -6.287 1.00 0.06 N flip ATOM 968 CD2 HIS A 65 3.636 6.109 -7.298 1.00 0.05 C flip ATOM 969 CE1 HIS A 65 5.560 5.184 -7.264 1.00 0.06 C flip ATOM 970 NE2 HIS A 65 4.834 6.097 -7.862 1.00 0.05 N flip ATOM 0 H HIS A 65 3.002 6.867 -4.081 1.00 0.05 H new ATOM 0 HA HIS A 65 1.235 6.497 -6.208 1.00 0.05 H new ATOM 0 HB2 HIS A 65 2.783 4.576 -4.442 1.00 0.04 H new ATOM 0 HB3 HIS A 65 1.870 4.048 -5.841 1.00 0.04 H new ATOM 0 HD2 HIS A 65 2.817 6.756 -7.577 1.00 0.05 H new ATOM 0 HE1 HIS A 65 6.584 4.940 -7.506 1.00 0.06 H new ATOM 0 HE2 HIS A 65 5.139 6.695 -8.630 1.00 0.05 H new ATOM 979 N LEU A 66 0.207 5.276 -3.305 1.00 0.04 N ATOM 980 CA LEU A 66 -0.937 4.657 -2.637 1.00 0.04 C ATOM 981 C LEU A 66 -2.155 5.563 -2.682 1.00 0.05 C ATOM 982 O LEU A 66 -3.279 5.105 -2.832 1.00 0.06 O ATOM 983 CB LEU A 66 -0.594 4.348 -1.187 1.00 0.05 C ATOM 984 CG LEU A 66 0.196 3.057 -0.927 1.00 0.18 C ATOM 985 CD1 LEU A 66 1.114 2.709 -2.082 1.00 0.44 C ATOM 986 CD2 LEU A 66 1.012 3.210 0.335 1.00 0.38 C ATOM 0 H LEU A 66 0.997 5.479 -2.692 1.00 0.04 H new ATOM 0 HA LEU A 66 -1.170 3.732 -3.165 1.00 0.04 H new ATOM 0 HB2 LEU A 66 -0.021 5.184 -0.787 1.00 0.05 H new ATOM 0 HB3 LEU A 66 -1.524 4.298 -0.620 1.00 0.05 H new ATOM 0 HG LEU A 66 -0.523 2.245 -0.818 1.00 0.18 H new ATOM 0 HD11 LEU A 66 1.653 1.789 -1.854 1.00 0.44 H new ATOM 0 HD12 LEU A 66 0.523 2.569 -2.987 1.00 0.44 H new ATOM 0 HD13 LEU A 66 1.828 3.518 -2.236 1.00 0.44 H new ATOM 0 HD21 LEU A 66 1.573 2.293 0.519 1.00 0.38 H new ATOM 0 HD22 LEU A 66 1.706 4.043 0.221 1.00 0.38 H new ATOM 0 HD23 LEU A 66 0.347 3.404 1.177 1.00 0.38 H new ATOM 998 N GLN A 67 -1.920 6.850 -2.541 1.00 0.05 N ATOM 999 CA GLN A 67 -2.996 7.838 -2.567 1.00 0.07 C ATOM 1000 C GLN A 67 -3.487 8.033 -3.976 1.00 0.07 C ATOM 1001 O GLN A 67 -4.655 8.303 -4.207 1.00 0.10 O ATOM 1002 CB GLN A 67 -2.496 9.158 -2.034 1.00 0.07 C ATOM 1003 CG GLN A 67 -1.648 8.968 -0.814 1.00 0.08 C ATOM 1004 CD GLN A 67 -0.729 10.127 -0.547 1.00 0.11 C ATOM 1005 OE1 GLN A 67 -0.467 10.469 0.603 1.00 0.14 O ATOM 1006 NE2 GLN A 67 -0.191 10.705 -1.607 1.00 0.10 N ATOM 0 H GLN A 67 -0.990 7.246 -2.406 1.00 0.05 H new ATOM 0 HA GLN A 67 -3.814 7.476 -1.944 1.00 0.07 H new ATOM 0 HB2 GLN A 67 -1.918 9.668 -2.805 1.00 0.07 H new ATOM 0 HB3 GLN A 67 -3.344 9.800 -1.794 1.00 0.07 H new ATOM 0 HG2 GLN A 67 -2.295 8.818 0.051 1.00 0.08 H new ATOM 0 HG3 GLN A 67 -1.055 8.061 -0.929 1.00 0.08 H new ATOM 0 HE21 GLN A 67 -0.440 10.386 -2.543 1.00 0.10 H new ATOM 0 HE22 GLN A 67 0.473 11.470 -1.489 1.00 0.10 H new ATOM 1015 N THR A 68 -2.578 7.919 -4.911 1.00 0.06 N ATOM 1016 CA THR A 68 -2.905 7.947 -6.306 1.00 0.08 C ATOM 1017 C THR A 68 -3.712 6.707 -6.663 1.00 0.07 C ATOM 1018 O THR A 68 -4.753 6.772 -7.315 1.00 0.09 O ATOM 1019 CB THR A 68 -1.580 8.007 -7.086 1.00 0.11 C ATOM 1020 OG1 THR A 68 -1.099 9.356 -7.135 1.00 0.22 O ATOM 1021 CG2 THR A 68 -1.696 7.434 -8.483 1.00 0.10 C ATOM 0 H THR A 68 -1.583 7.803 -4.719 1.00 0.06 H new ATOM 0 HA THR A 68 -3.515 8.814 -6.559 1.00 0.08 H new ATOM 0 HB THR A 68 -0.864 7.384 -6.551 1.00 0.11 H new ATOM 0 HG1 THR A 68 -0.506 9.520 -6.372 1.00 0.22 H new ATOM 0 HG21 THR A 68 -0.731 7.503 -8.986 1.00 0.10 H new ATOM 0 HG22 THR A 68 -2.000 6.389 -8.424 1.00 0.10 H new ATOM 0 HG23 THR A 68 -2.440 7.997 -9.047 1.00 0.10 H new ATOM 1029 N ALA A 69 -3.200 5.589 -6.203 1.00 0.06 N ATOM 1030 CA ALA A 69 -3.818 4.293 -6.373 1.00 0.07 C ATOM 1031 C ALA A 69 -5.212 4.226 -5.760 1.00 0.10 C ATOM 1032 O ALA A 69 -6.167 3.839 -6.422 1.00 0.13 O ATOM 1033 CB ALA A 69 -2.924 3.249 -5.747 1.00 0.08 C ATOM 0 H ALA A 69 -2.321 5.554 -5.687 1.00 0.06 H new ATOM 0 HA ALA A 69 -3.938 4.109 -7.441 1.00 0.07 H new ATOM 0 HB1 ALA A 69 -3.376 2.264 -5.866 1.00 0.08 H new ATOM 0 HB2 ALA A 69 -1.950 3.263 -6.236 1.00 0.08 H new ATOM 0 HB3 ALA A 69 -2.800 3.465 -4.686 1.00 0.08 H new ATOM 1039 N THR A 70 -5.323 4.600 -4.496 1.00 0.10 N ATOM 1040 CA THR A 70 -6.570 4.425 -3.761 1.00 0.13 C ATOM 1041 C THR A 70 -7.462 5.647 -3.884 1.00 0.14 C ATOM 1042 O THR A 70 -8.684 5.541 -4.016 1.00 0.16 O ATOM 1043 CB THR A 70 -6.294 4.155 -2.269 1.00 0.13 C ATOM 1044 OG1 THR A 70 -5.660 5.298 -1.672 1.00 0.11 O ATOM 1045 CG2 THR A 70 -5.384 2.955 -2.109 1.00 0.13 C ATOM 0 H THR A 70 -4.569 5.026 -3.957 1.00 0.10 H new ATOM 0 HA THR A 70 -7.081 3.567 -4.199 1.00 0.13 H new ATOM 0 HB THR A 70 -7.246 3.958 -1.776 1.00 0.13 H new ATOM 0 HG1 THR A 70 -4.741 5.373 -2.004 1.00 0.11 H new ATOM 0 HG21 THR A 70 -5.199 2.778 -1.050 1.00 0.13 H new ATOM 0 HG22 THR A 70 -5.859 2.077 -2.546 1.00 0.13 H new ATOM 0 HG23 THR A 70 -4.438 3.146 -2.616 1.00 0.13 H new ATOM 1053 N GLY A 71 -6.827 6.803 -3.868 1.00 0.13 N ATOM 1054 CA GLY A 71 -7.550 8.053 -3.865 1.00 0.15 C ATOM 1055 C GLY A 71 -7.722 8.584 -2.463 1.00 0.19 C ATOM 1056 O GLY A 71 -8.266 9.668 -2.250 1.00 0.31 O ATOM 0 H GLY A 71 -5.812 6.899 -3.857 1.00 0.13 H new ATOM 0 HA2 GLY A 71 -7.016 8.786 -4.471 1.00 0.15 H new ATOM 0 HA3 GLY A 71 -8.528 7.911 -4.325 1.00 0.15 H new ATOM 1060 N LEU A 72 -7.221 7.827 -1.507 1.00 0.15 N ATOM 1061 CA LEU A 72 -7.411 8.128 -0.104 1.00 0.17 C ATOM 1062 C LEU A 72 -6.255 8.984 0.401 1.00 0.17 C ATOM 1063 O LEU A 72 -5.382 9.374 -0.376 1.00 0.18 O ATOM 1064 CB LEU A 72 -7.534 6.822 0.688 1.00 0.19 C ATOM 1065 CG LEU A 72 -8.900 6.102 0.609 1.00 0.26 C ATOM 1066 CD1 LEU A 72 -9.981 6.902 1.318 1.00 0.65 C ATOM 1067 CD2 LEU A 72 -9.321 5.828 -0.827 1.00 0.32 C ATOM 0 H LEU A 72 -6.671 6.986 -1.682 1.00 0.15 H new ATOM 0 HA LEU A 72 -8.331 8.695 0.034 1.00 0.17 H new ATOM 0 HB2 LEU A 72 -6.764 6.135 0.338 1.00 0.19 H new ATOM 0 HB3 LEU A 72 -7.319 7.035 1.735 1.00 0.19 H new ATOM 0 HG LEU A 72 -8.777 5.143 1.113 1.00 0.26 H new ATOM 0 HD11 LEU A 72 -10.931 6.373 1.247 1.00 0.65 H new ATOM 0 HD12 LEU A 72 -9.713 7.026 2.367 1.00 0.65 H new ATOM 0 HD13 LEU A 72 -10.075 7.881 0.849 1.00 0.65 H new ATOM 0 HD21 LEU A 72 -10.286 5.321 -0.833 1.00 0.32 H new ATOM 0 HD22 LEU A 72 -9.403 6.771 -1.368 1.00 0.32 H new ATOM 0 HD23 LEU A 72 -8.576 5.196 -1.310 1.00 0.32 H new ATOM 1079 N ASN A 73 -6.238 9.263 1.691 1.00 0.18 N ATOM 1080 CA ASN A 73 -5.298 10.232 2.238 1.00 0.20 C ATOM 1081 C ASN A 73 -4.314 9.552 3.182 1.00 0.17 C ATOM 1082 O ASN A 73 -4.619 9.316 4.353 1.00 0.24 O ATOM 1083 CB ASN A 73 -6.059 11.345 2.963 1.00 0.29 C ATOM 1084 CG ASN A 73 -5.167 12.488 3.423 1.00 0.39 C ATOM 1085 OD1 ASN A 73 -4.115 12.774 2.670 1.00 1.08 O flip ATOM 1086 ND2 ASN A 73 -5.435 13.125 4.442 1.00 1.26 N flip ATOM 0 H ASN A 73 -6.859 8.837 2.379 1.00 0.18 H new ATOM 0 HA ASN A 73 -4.730 10.671 1.418 1.00 0.20 H new ATOM 0 HB2 ASN A 73 -6.829 11.739 2.300 1.00 0.29 H new ATOM 0 HB3 ASN A 73 -6.569 10.922 3.828 1.00 0.29 H new ATOM 0 HD21 ASN A 73 -6.253 12.877 4.998 1.00 1.26 H new ATOM 0 HD22 ASN A 73 -4.839 13.901 4.730 1.00 1.26 H new ATOM 1093 N LEU A 74 -3.140 9.219 2.659 1.00 0.10 N ATOM 1094 CA LEU A 74 -2.108 8.572 3.446 1.00 0.09 C ATOM 1095 C LEU A 74 -1.068 9.602 3.919 1.00 0.13 C ATOM 1096 O LEU A 74 -1.330 10.804 3.873 1.00 0.17 O ATOM 1097 CB LEU A 74 -1.467 7.437 2.646 1.00 0.07 C ATOM 1098 CG LEU A 74 -2.417 6.299 2.249 1.00 0.08 C ATOM 1099 CD1 LEU A 74 -3.167 6.608 0.954 1.00 0.41 C ATOM 1100 CD2 LEU A 74 -1.644 5.010 2.115 1.00 0.42 C ATOM 0 H LEU A 74 -2.882 9.389 1.687 1.00 0.10 H new ATOM 0 HA LEU A 74 -2.558 8.133 4.336 1.00 0.09 H new ATOM 0 HB2 LEU A 74 -1.029 7.855 1.740 1.00 0.07 H new ATOM 0 HB3 LEU A 74 -0.649 7.018 3.232 1.00 0.07 H new ATOM 0 HG LEU A 74 -3.162 6.195 3.037 1.00 0.08 H new ATOM 0 HD11 LEU A 74 -3.828 5.777 0.709 1.00 0.41 H new ATOM 0 HD12 LEU A 74 -3.757 7.515 1.083 1.00 0.41 H new ATOM 0 HD13 LEU A 74 -2.451 6.753 0.145 1.00 0.41 H new ATOM 0 HD21 LEU A 74 -2.324 4.206 1.833 1.00 0.42 H new ATOM 0 HD22 LEU A 74 -0.878 5.123 1.348 1.00 0.42 H new ATOM 0 HD23 LEU A 74 -1.171 4.769 3.067 1.00 0.42 H new ATOM 1112 N SER A 75 0.115 9.152 4.354 1.00 0.15 N ATOM 1113 CA SER A 75 1.026 10.042 5.080 1.00 0.22 C ATOM 1114 C SER A 75 2.486 9.826 4.668 1.00 0.15 C ATOM 1115 O SER A 75 2.818 8.783 4.124 1.00 0.12 O ATOM 1116 CB SER A 75 0.860 9.823 6.586 1.00 0.35 C ATOM 1117 OG SER A 75 1.679 10.702 7.338 1.00 0.98 O ATOM 0 H SER A 75 0.457 8.201 4.220 1.00 0.15 H new ATOM 0 HA SER A 75 0.769 11.070 4.827 1.00 0.22 H new ATOM 0 HB2 SER A 75 -0.184 9.973 6.862 1.00 0.35 H new ATOM 0 HB3 SER A 75 1.111 8.791 6.833 1.00 0.35 H new ATOM 0 HG SER A 75 1.546 10.535 8.294 1.00 0.98 H new ATOM 1123 N SER A 76 3.354 10.797 4.931 1.00 0.21 N ATOM 1124 CA SER A 76 4.749 10.727 4.484 1.00 0.22 C ATOM 1125 C SER A 76 5.477 9.494 5.043 1.00 0.18 C ATOM 1126 O SER A 76 6.180 8.793 4.312 1.00 0.23 O ATOM 1127 CB SER A 76 5.488 12.002 4.891 1.00 0.31 C ATOM 1128 OG SER A 76 4.829 13.149 4.379 1.00 1.32 O ATOM 0 H SER A 76 3.121 11.643 5.451 1.00 0.21 H new ATOM 0 HA SER A 76 4.742 10.635 3.398 1.00 0.22 H new ATOM 0 HB2 SER A 76 5.545 12.064 5.978 1.00 0.31 H new ATOM 0 HB3 SER A 76 6.512 11.969 4.520 1.00 0.31 H new ATOM 0 HG SER A 76 5.316 13.955 4.651 1.00 1.32 H new ATOM 1134 N THR A 77 5.261 9.206 6.320 1.00 0.15 N ATOM 1135 CA THR A 77 5.936 8.099 6.994 1.00 0.13 C ATOM 1136 C THR A 77 5.001 6.908 7.082 1.00 0.10 C ATOM 1137 O THR A 77 5.074 6.086 7.991 1.00 0.11 O ATOM 1138 CB THR A 77 6.399 8.515 8.395 1.00 0.18 C ATOM 1139 OG1 THR A 77 5.401 9.344 9.009 1.00 0.25 O ATOM 1140 CG2 THR A 77 7.713 9.266 8.311 1.00 0.21 C ATOM 0 H THR A 77 4.618 9.727 6.916 1.00 0.15 H new ATOM 0 HA THR A 77 6.817 7.823 6.415 1.00 0.13 H new ATOM 0 HB THR A 77 6.545 7.620 9.000 1.00 0.18 H new ATOM 0 HG1 THR A 77 5.700 9.606 9.905 1.00 0.25 H new ATOM 0 HG21 THR A 77 8.031 9.556 9.312 1.00 0.21 H new ATOM 0 HG22 THR A 77 8.471 8.624 7.861 1.00 0.21 H new ATOM 0 HG23 THR A 77 7.583 10.159 7.699 1.00 0.21 H new ATOM 1148 N LEU A 78 4.136 6.848 6.094 1.00 0.08 N ATOM 1149 CA LEU A 78 3.084 5.851 5.981 1.00 0.06 C ATOM 1150 C LEU A 78 3.624 4.426 6.151 1.00 0.05 C ATOM 1151 O LEU A 78 3.199 3.689 7.042 1.00 0.06 O ATOM 1152 CB LEU A 78 2.448 6.045 4.603 1.00 0.06 C ATOM 1153 CG LEU A 78 1.219 5.218 4.257 1.00 0.06 C ATOM 1154 CD1 LEU A 78 1.613 3.974 3.489 1.00 0.07 C ATOM 1155 CD2 LEU A 78 0.422 4.894 5.505 1.00 0.09 C ATOM 0 H LEU A 78 4.142 7.512 5.320 1.00 0.08 H new ATOM 0 HA LEU A 78 2.348 5.981 6.775 1.00 0.06 H new ATOM 0 HB2 LEU A 78 2.180 7.097 4.505 1.00 0.06 H new ATOM 0 HB3 LEU A 78 3.211 5.839 3.852 1.00 0.06 H new ATOM 0 HG LEU A 78 0.571 5.806 3.607 1.00 0.06 H new ATOM 0 HD11 LEU A 78 0.720 3.396 3.251 1.00 0.07 H new ATOM 0 HD12 LEU A 78 2.117 4.261 2.566 1.00 0.07 H new ATOM 0 HD13 LEU A 78 2.286 3.369 4.097 1.00 0.07 H new ATOM 0 HD21 LEU A 78 -0.453 4.302 5.235 1.00 0.09 H new ATOM 0 HD22 LEU A 78 1.044 4.327 6.197 1.00 0.09 H new ATOM 0 HD23 LEU A 78 0.100 5.820 5.982 1.00 0.09 H new ATOM 1167 N ILE A 79 4.561 4.053 5.297 1.00 0.05 N ATOM 1168 CA ILE A 79 5.114 2.700 5.291 1.00 0.05 C ATOM 1169 C ILE A 79 6.108 2.468 6.420 1.00 0.06 C ATOM 1170 O ILE A 79 6.764 1.428 6.481 1.00 0.07 O ATOM 1171 CB ILE A 79 5.804 2.428 3.956 1.00 0.04 C ATOM 1172 CG1 ILE A 79 7.014 3.327 3.776 1.00 0.04 C ATOM 1173 CG2 ILE A 79 4.850 2.640 2.805 1.00 0.04 C ATOM 1174 CD1 ILE A 79 7.559 3.291 2.376 1.00 0.05 C ATOM 0 H ILE A 79 4.961 4.671 4.591 1.00 0.05 H new ATOM 0 HA ILE A 79 4.279 2.016 5.438 1.00 0.05 H new ATOM 0 HB ILE A 79 6.131 1.388 3.964 1.00 0.04 H new ATOM 0 HG12 ILE A 79 6.741 4.352 4.029 1.00 0.04 H new ATOM 0 HG13 ILE A 79 7.795 3.023 4.473 1.00 0.04 H new ATOM 0 HG21 ILE A 79 5.364 2.440 1.865 1.00 0.04 H new ATOM 0 HG22 ILE A 79 4.002 1.963 2.906 1.00 0.04 H new ATOM 0 HG23 ILE A 79 4.494 3.670 2.812 1.00 0.04 H new ATOM 0 HD11 ILE A 79 8.423 3.952 2.305 1.00 0.05 H new ATOM 0 HD12 ILE A 79 7.860 2.273 2.129 1.00 0.05 H new ATOM 0 HD13 ILE A 79 6.790 3.622 1.678 1.00 0.05 H new ATOM 1186 N PHE A 80 6.224 3.432 7.302 1.00 0.08 N ATOM 1187 CA PHE A 80 7.073 3.293 8.461 1.00 0.10 C ATOM 1188 C PHE A 80 6.204 3.349 9.700 1.00 0.12 C ATOM 1189 O PHE A 80 6.626 3.007 10.806 1.00 0.19 O ATOM 1190 CB PHE A 80 8.148 4.374 8.454 1.00 0.11 C ATOM 1191 CG PHE A 80 9.046 4.274 7.252 1.00 0.11 C ATOM 1192 CD1 PHE A 80 9.413 5.415 6.546 1.00 0.12 C ATOM 1193 CD2 PHE A 80 9.541 3.050 6.840 1.00 0.12 C ATOM 1194 CE1 PHE A 80 10.256 5.335 5.455 1.00 0.14 C ATOM 1195 CE2 PHE A 80 10.381 2.961 5.746 1.00 0.14 C ATOM 1196 CZ PHE A 80 10.673 4.079 5.005 1.00 0.14 C ATOM 0 H PHE A 80 5.738 4.326 7.238 1.00 0.08 H new ATOM 0 HA PHE A 80 7.593 2.335 8.449 1.00 0.10 H new ATOM 0 HB2 PHE A 80 7.674 5.355 8.471 1.00 0.11 H new ATOM 0 HB3 PHE A 80 8.747 4.294 9.361 1.00 0.11 H new ATOM 0 HD1 PHE A 80 9.033 6.377 6.856 1.00 0.12 H new ATOM 0 HD2 PHE A 80 9.268 2.155 7.379 1.00 0.12 H new ATOM 0 HE1 PHE A 80 10.589 6.233 4.955 1.00 0.14 H new ATOM 0 HE2 PHE A 80 10.809 2.008 5.473 1.00 0.14 H new ATOM 0 HZ PHE A 80 11.222 3.989 4.079 1.00 0.14 H new ATOM 1206 N ASP A 81 4.966 3.767 9.482 1.00 0.11 N ATOM 1207 CA ASP A 81 3.931 3.671 10.486 1.00 0.13 C ATOM 1208 C ASP A 81 3.380 2.266 10.429 1.00 0.10 C ATOM 1209 O ASP A 81 3.047 1.648 11.439 1.00 0.12 O ATOM 1210 CB ASP A 81 2.801 4.652 10.199 1.00 0.18 C ATOM 1211 CG ASP A 81 2.028 5.025 11.450 1.00 0.55 C ATOM 1212 OD1 ASP A 81 0.962 4.420 11.701 1.00 0.89 O ATOM 1213 OD2 ASP A 81 2.480 5.923 12.189 1.00 0.82 O ATOM 0 H ASP A 81 4.656 4.181 8.603 1.00 0.11 H new ATOM 0 HA ASP A 81 4.346 3.905 11.466 1.00 0.13 H new ATOM 0 HB2 ASP A 81 3.213 5.554 9.747 1.00 0.18 H new ATOM 0 HB3 ASP A 81 2.119 4.213 9.471 1.00 0.18 H new ATOM 1218 N HIS A 82 3.297 1.785 9.199 1.00 0.06 N ATOM 1219 CA HIS A 82 2.819 0.463 8.892 1.00 0.05 C ATOM 1220 C HIS A 82 3.915 -0.259 8.137 1.00 0.05 C ATOM 1221 O HIS A 82 4.153 0.010 6.963 1.00 0.05 O ATOM 1222 CB HIS A 82 1.545 0.568 8.062 1.00 0.05 C ATOM 1223 CG HIS A 82 0.567 1.530 8.651 1.00 0.07 C ATOM 1224 ND1 HIS A 82 0.413 2.857 8.443 1.00 0.10 N flip ATOM 1225 CD2 HIS A 82 -0.331 1.190 9.632 1.00 0.09 C flip ATOM 1226 CE1 HIS A 82 -0.563 3.294 9.303 1.00 0.12 C flip ATOM 1227 NE2 HIS A 82 -0.993 2.264 10.008 1.00 0.11 N flip ATOM 0 H HIS A 82 3.568 2.321 8.374 1.00 0.06 H new ATOM 0 HA HIS A 82 2.579 -0.094 9.797 1.00 0.05 H new ATOM 0 HB2 HIS A 82 1.798 0.883 7.050 1.00 0.05 H new ATOM 0 HB3 HIS A 82 1.082 -0.416 7.983 1.00 0.05 H new ATOM 0 HD2 HIS A 82 -0.472 0.197 10.033 1.00 0.09 H new ATOM 0 HE1 HIS A 82 -0.919 4.310 9.389 1.00 0.12 H new ATOM 0 HE2 HIS A 82 -1.718 2.295 10.725 1.00 0.11 H new ATOM 1236 N PRO A 83 4.592 -1.172 8.821 1.00 0.05 N ATOM 1237 CA PRO A 83 5.897 -1.690 8.402 1.00 0.06 C ATOM 1238 C PRO A 83 5.895 -2.374 7.043 1.00 0.05 C ATOM 1239 O PRO A 83 6.833 -2.213 6.265 1.00 0.06 O ATOM 1240 CB PRO A 83 6.257 -2.696 9.504 1.00 0.08 C ATOM 1241 CG PRO A 83 4.956 -3.042 10.146 1.00 0.09 C ATOM 1242 CD PRO A 83 4.123 -1.797 10.060 1.00 0.06 C ATOM 0 HA PRO A 83 6.610 -0.875 8.282 1.00 0.06 H new ATOM 0 HB2 PRO A 83 6.741 -3.580 9.089 1.00 0.08 H new ATOM 0 HB3 PRO A 83 6.950 -2.262 10.224 1.00 0.08 H new ATOM 0 HG2 PRO A 83 4.474 -3.873 9.632 1.00 0.09 H new ATOM 0 HG3 PRO A 83 5.099 -3.348 11.182 1.00 0.09 H new ATOM 0 HD2 PRO A 83 3.058 -2.026 10.019 1.00 0.06 H new ATOM 0 HD3 PRO A 83 4.276 -1.148 10.922 1.00 0.06 H new ATOM 1250 N THR A 84 4.858 -3.134 6.754 1.00 0.04 N ATOM 1251 CA THR A 84 4.838 -3.931 5.561 1.00 0.04 C ATOM 1252 C THR A 84 3.694 -3.518 4.670 1.00 0.03 C ATOM 1253 O THR A 84 2.740 -2.899 5.131 1.00 0.03 O ATOM 1254 CB THR A 84 4.706 -5.420 5.911 1.00 0.06 C ATOM 1255 OG1 THR A 84 3.481 -5.645 6.622 1.00 0.07 O ATOM 1256 CG2 THR A 84 5.875 -5.882 6.765 1.00 0.07 C ATOM 0 H THR A 84 4.022 -3.211 7.333 1.00 0.04 H new ATOM 0 HA THR A 84 5.777 -3.772 5.031 1.00 0.04 H new ATOM 0 HB THR A 84 4.705 -5.990 4.982 1.00 0.06 H new ATOM 0 HG1 THR A 84 3.538 -6.492 7.112 1.00 0.07 H new ATOM 0 HG21 THR A 84 5.758 -6.940 7.000 1.00 0.07 H new ATOM 0 HG22 THR A 84 6.806 -5.732 6.219 1.00 0.07 H new ATOM 0 HG23 THR A 84 5.900 -5.306 7.690 1.00 0.07 H new ATOM 1264 N PRO A 85 3.775 -3.850 3.378 1.00 0.04 N ATOM 1265 CA PRO A 85 2.671 -3.644 2.448 1.00 0.03 C ATOM 1266 C PRO A 85 1.434 -4.380 2.927 1.00 0.04 C ATOM 1267 O PRO A 85 0.317 -4.105 2.510 1.00 0.04 O ATOM 1268 CB PRO A 85 3.179 -4.238 1.132 1.00 0.04 C ATOM 1269 CG PRO A 85 4.663 -4.295 1.262 1.00 0.05 C ATOM 1270 CD PRO A 85 4.956 -4.436 2.727 1.00 0.04 C ATOM 0 HA PRO A 85 2.388 -2.596 2.351 1.00 0.03 H new ATOM 0 HB2 PRO A 85 2.762 -5.231 0.964 1.00 0.04 H new ATOM 0 HB3 PRO A 85 2.884 -3.620 0.284 1.00 0.04 H new ATOM 0 HG2 PRO A 85 5.070 -5.137 0.702 1.00 0.05 H new ATOM 0 HG3 PRO A 85 5.123 -3.393 0.859 1.00 0.05 H new ATOM 0 HD2 PRO A 85 5.092 -5.480 3.009 1.00 0.04 H new ATOM 0 HD3 PRO A 85 5.869 -3.909 3.005 1.00 0.04 H new ATOM 1278 N HIS A 86 1.664 -5.297 3.841 1.00 0.04 N ATOM 1279 CA HIS A 86 0.600 -6.022 4.504 1.00 0.04 C ATOM 1280 C HIS A 86 -0.077 -5.096 5.500 1.00 0.04 C ATOM 1281 O HIS A 86 -1.298 -4.988 5.540 1.00 0.06 O ATOM 1282 CB HIS A 86 1.197 -7.257 5.194 1.00 0.06 C ATOM 1283 CG HIS A 86 0.507 -7.704 6.457 1.00 0.10 C ATOM 1284 ND1 HIS A 86 0.512 -7.165 7.701 1.00 0.15 N flip ATOM 1285 CD2 HIS A 86 -0.255 -8.846 6.545 1.00 0.11 C flip ATOM 1286 CE1 HIS A 86 -0.235 -7.985 8.506 1.00 0.18 C flip ATOM 1287 NE2 HIS A 86 -0.688 -8.991 7.785 1.00 0.16 N flip ATOM 0 H HIS A 86 2.600 -5.563 4.148 1.00 0.04 H new ATOM 0 HA HIS A 86 -0.149 -6.360 3.788 1.00 0.04 H new ATOM 0 HB2 HIS A 86 1.187 -8.085 4.485 1.00 0.06 H new ATOM 0 HB3 HIS A 86 2.241 -7.049 5.428 1.00 0.06 H new ATOM 0 HD2 HIS A 86 -0.466 -9.519 5.728 1.00 0.11 H new ATOM 0 HE1 HIS A 86 -0.422 -7.832 9.559 1.00 0.18 H new ATOM 0 HE2 HIS A 86 -1.274 -9.753 8.127 1.00 0.16 H new ATOM 1296 N ALA A 87 0.753 -4.408 6.272 1.00 0.03 N ATOM 1297 CA ALA A 87 0.286 -3.507 7.313 1.00 0.03 C ATOM 1298 C ALA A 87 -0.271 -2.245 6.702 1.00 0.03 C ATOM 1299 O ALA A 87 -1.072 -1.532 7.302 1.00 0.06 O ATOM 1300 CB ALA A 87 1.426 -3.160 8.252 1.00 0.04 C ATOM 0 H ALA A 87 1.769 -4.460 6.193 1.00 0.03 H new ATOM 0 HA ALA A 87 -0.503 -4.006 7.876 1.00 0.03 H new ATOM 0 HB1 ALA A 87 1.066 -2.485 9.028 1.00 0.04 H new ATOM 0 HB2 ALA A 87 1.808 -4.071 8.713 1.00 0.04 H new ATOM 0 HB3 ALA A 87 2.225 -2.675 7.691 1.00 0.04 H new ATOM 1306 N VAL A 88 0.168 -1.988 5.498 1.00 0.02 N ATOM 1307 CA VAL A 88 -0.233 -0.812 4.772 1.00 0.03 C ATOM 1308 C VAL A 88 -1.521 -1.068 4.028 1.00 0.03 C ATOM 1309 O VAL A 88 -2.430 -0.247 4.052 1.00 0.04 O ATOM 1310 CB VAL A 88 0.857 -0.396 3.783 1.00 0.03 C ATOM 1311 CG1 VAL A 88 0.353 0.686 2.857 1.00 0.04 C ATOM 1312 CG2 VAL A 88 2.114 0.048 4.515 1.00 0.03 C ATOM 0 H VAL A 88 0.816 -2.591 4.991 1.00 0.02 H new ATOM 0 HA VAL A 88 -0.389 -0.005 5.489 1.00 0.03 H new ATOM 0 HB VAL A 88 1.116 -1.264 3.176 1.00 0.03 H new ATOM 0 HG11 VAL A 88 1.144 0.967 2.162 1.00 0.04 H new ATOM 0 HG12 VAL A 88 -0.506 0.316 2.298 1.00 0.04 H new ATOM 0 HG13 VAL A 88 0.057 1.557 3.442 1.00 0.04 H new ATOM 0 HG21 VAL A 88 2.874 0.339 3.790 1.00 0.03 H new ATOM 0 HG22 VAL A 88 1.881 0.898 5.156 1.00 0.03 H new ATOM 0 HG23 VAL A 88 2.490 -0.774 5.124 1.00 0.03 H new ATOM 1322 N ALA A 89 -1.600 -2.210 3.375 1.00 0.03 N ATOM 1323 CA ALA A 89 -2.798 -2.567 2.645 1.00 0.04 C ATOM 1324 C ALA A 89 -3.991 -2.661 3.576 1.00 0.04 C ATOM 1325 O ALA A 89 -5.075 -2.228 3.215 1.00 0.06 O ATOM 1326 CB ALA A 89 -2.614 -3.863 1.892 1.00 0.04 C ATOM 0 H ALA A 89 -0.853 -2.903 3.335 1.00 0.03 H new ATOM 0 HA ALA A 89 -2.989 -1.777 1.918 1.00 0.04 H new ATOM 0 HB1 ALA A 89 -3.531 -4.104 1.354 1.00 0.04 H new ATOM 0 HB2 ALA A 89 -1.793 -3.758 1.182 1.00 0.04 H new ATOM 0 HB3 ALA A 89 -2.385 -4.663 2.596 1.00 0.04 H new ATOM 1332 N GLU A 90 -3.798 -3.191 4.785 1.00 0.04 N ATOM 1333 CA GLU A 90 -4.897 -3.249 5.740 1.00 0.05 C ATOM 1334 C GLU A 90 -5.163 -1.856 6.290 1.00 0.05 C ATOM 1335 O GLU A 90 -6.281 -1.521 6.676 1.00 0.07 O ATOM 1336 CB GLU A 90 -4.585 -4.220 6.873 1.00 0.08 C ATOM 1337 CG GLU A 90 -3.270 -3.922 7.561 1.00 0.11 C ATOM 1338 CD GLU A 90 -3.050 -4.754 8.804 1.00 0.21 C ATOM 1339 OE1 GLU A 90 -3.590 -4.394 9.872 1.00 0.34 O ATOM 1340 OE2 GLU A 90 -2.343 -5.777 8.720 1.00 0.30 O ATOM 0 H GLU A 90 -2.914 -3.576 5.117 1.00 0.04 H new ATOM 0 HA GLU A 90 -5.789 -3.611 5.229 1.00 0.05 H new ATOM 0 HB2 GLU A 90 -5.390 -4.184 7.607 1.00 0.08 H new ATOM 0 HB3 GLU A 90 -4.560 -5.235 6.478 1.00 0.08 H new ATOM 0 HG2 GLU A 90 -2.453 -4.100 6.862 1.00 0.11 H new ATOM 0 HG3 GLU A 90 -3.237 -2.866 7.827 1.00 0.11 H new ATOM 1347 N HIS A 91 -4.114 -1.044 6.314 1.00 0.05 N ATOM 1348 CA HIS A 91 -4.230 0.349 6.676 1.00 0.05 C ATOM 1349 C HIS A 91 -5.058 1.097 5.642 1.00 0.05 C ATOM 1350 O HIS A 91 -5.646 2.140 5.931 1.00 0.06 O ATOM 1351 CB HIS A 91 -2.843 0.978 6.814 1.00 0.05 C ATOM 1352 CG HIS A 91 -2.879 2.468 6.879 1.00 0.06 C ATOM 1353 ND1 HIS A 91 -3.311 3.174 7.981 1.00 0.08 N ATOM 1354 CD2 HIS A 91 -2.561 3.379 5.945 1.00 0.07 C ATOM 1355 CE1 HIS A 91 -3.253 4.464 7.719 1.00 0.10 C ATOM 1356 NE2 HIS A 91 -2.799 4.618 6.490 1.00 0.09 N ATOM 0 H HIS A 91 -3.165 -1.338 6.083 1.00 0.05 H new ATOM 0 HA HIS A 91 -4.737 0.420 7.638 1.00 0.05 H new ATOM 0 HB2 HIS A 91 -2.364 0.593 7.714 1.00 0.05 H new ATOM 0 HB3 HIS A 91 -2.226 0.672 5.969 1.00 0.05 H new ATOM 0 HD2 HIS A 91 -2.188 3.176 4.952 1.00 0.07 H new ATOM 0 HE1 HIS A 91 -3.530 5.259 8.395 1.00 0.10 H new ATOM 0 HE2 HIS A 91 -2.649 5.511 6.021 1.00 0.09 H new ATOM 1365 N LEU A 92 -5.099 0.568 4.435 1.00 0.05 N ATOM 1366 CA LEU A 92 -5.881 1.172 3.381 1.00 0.06 C ATOM 1367 C LEU A 92 -7.359 0.898 3.593 1.00 0.08 C ATOM 1368 O LEU A 92 -8.199 1.601 3.055 1.00 0.12 O ATOM 1369 CB LEU A 92 -5.385 0.699 2.010 1.00 0.07 C ATOM 1370 CG LEU A 92 -4.328 1.612 1.377 1.00 0.07 C ATOM 1371 CD1 LEU A 92 -3.359 2.138 2.423 1.00 0.07 C ATOM 1372 CD2 LEU A 92 -3.562 0.875 0.305 1.00 0.09 C ATOM 0 H LEU A 92 -4.599 -0.278 4.162 1.00 0.05 H new ATOM 0 HA LEU A 92 -5.751 2.254 3.411 1.00 0.06 H new ATOM 0 HB2 LEU A 92 -4.969 -0.303 2.112 1.00 0.07 H new ATOM 0 HB3 LEU A 92 -6.237 0.624 1.334 1.00 0.07 H new ATOM 0 HG LEU A 92 -4.850 2.457 0.929 1.00 0.07 H new ATOM 0 HD11 LEU A 92 -2.621 2.782 1.944 1.00 0.07 H new ATOM 0 HD12 LEU A 92 -3.907 2.709 3.173 1.00 0.07 H new ATOM 0 HD13 LEU A 92 -2.852 1.301 2.903 1.00 0.07 H new ATOM 0 HD21 LEU A 92 -2.817 1.540 -0.132 1.00 0.09 H new ATOM 0 HD22 LEU A 92 -3.064 0.010 0.743 1.00 0.09 H new ATOM 0 HD23 LEU A 92 -4.251 0.542 -0.471 1.00 0.09 H new ATOM 1384 N LEU A 93 -7.655 -0.076 4.451 1.00 0.08 N ATOM 1385 CA LEU A 93 -9.040 -0.420 4.795 1.00 0.10 C ATOM 1386 C LEU A 93 -9.575 0.633 5.731 1.00 0.11 C ATOM 1387 O LEU A 93 -10.764 0.950 5.744 1.00 0.13 O ATOM 1388 CB LEU A 93 -9.137 -1.775 5.490 1.00 0.12 C ATOM 1389 CG LEU A 93 -8.978 -3.025 4.620 1.00 0.13 C ATOM 1390 CD1 LEU A 93 -7.914 -2.836 3.557 1.00 0.44 C ATOM 1391 CD2 LEU A 93 -8.617 -4.202 5.503 1.00 0.42 C ATOM 0 H LEU A 93 -6.953 -0.645 4.924 1.00 0.08 H new ATOM 0 HA LEU A 93 -9.616 -0.469 3.871 1.00 0.10 H new ATOM 0 HB2 LEU A 93 -8.377 -1.809 6.270 1.00 0.12 H new ATOM 0 HB3 LEU A 93 -10.106 -1.831 5.986 1.00 0.12 H new ATOM 0 HG LEU A 93 -9.924 -3.211 4.111 1.00 0.13 H new ATOM 0 HD11 LEU A 93 -7.831 -3.744 2.960 1.00 0.44 H new ATOM 0 HD12 LEU A 93 -8.189 -2.002 2.912 1.00 0.44 H new ATOM 0 HD13 LEU A 93 -6.957 -2.626 4.034 1.00 0.44 H new ATOM 0 HD21 LEU A 93 -8.502 -5.096 4.889 1.00 0.42 H new ATOM 0 HD22 LEU A 93 -7.680 -3.995 6.021 1.00 0.42 H new ATOM 0 HD23 LEU A 93 -9.408 -4.364 6.235 1.00 0.42 H new ATOM 1403 N GLU A 94 -8.656 1.171 6.512 1.00 0.11 N ATOM 1404 CA GLU A 94 -8.943 2.247 7.442 1.00 0.13 C ATOM 1405 C GLU A 94 -9.520 3.441 6.698 1.00 0.14 C ATOM 1406 O GLU A 94 -10.319 4.208 7.234 1.00 0.17 O ATOM 1407 CB GLU A 94 -7.647 2.655 8.132 1.00 0.15 C ATOM 1408 CG GLU A 94 -7.161 1.671 9.183 1.00 0.26 C ATOM 1409 CD GLU A 94 -8.139 1.496 10.323 1.00 0.44 C ATOM 1410 OE1 GLU A 94 -8.613 0.364 10.532 1.00 0.59 O ATOM 1411 OE2 GLU A 94 -8.442 2.488 11.016 1.00 0.64 O ATOM 0 H GLU A 94 -7.681 0.871 6.518 1.00 0.11 H new ATOM 0 HA GLU A 94 -9.671 1.908 8.179 1.00 0.13 H new ATOM 0 HB2 GLU A 94 -6.870 2.776 7.377 1.00 0.15 H new ATOM 0 HB3 GLU A 94 -7.790 3.628 8.601 1.00 0.15 H new ATOM 0 HG2 GLU A 94 -6.982 0.704 8.713 1.00 0.26 H new ATOM 0 HG3 GLU A 94 -6.206 2.014 9.580 1.00 0.26 H new ATOM 1418 N GLN A 95 -9.106 3.578 5.448 1.00 0.12 N ATOM 1419 CA GLN A 95 -9.484 4.698 4.620 1.00 0.14 C ATOM 1420 C GLN A 95 -10.827 4.434 3.945 1.00 0.15 C ATOM 1421 O GLN A 95 -11.561 5.356 3.591 1.00 0.16 O ATOM 1422 CB GLN A 95 -8.405 4.872 3.560 1.00 0.13 C ATOM 1423 CG GLN A 95 -7.007 4.600 4.082 1.00 0.11 C ATOM 1424 CD GLN A 95 -6.509 5.671 5.019 1.00 0.14 C ATOM 1425 OE1 GLN A 95 -6.831 6.848 4.877 1.00 0.18 O ATOM 1426 NE2 GLN A 95 -5.742 5.255 6.005 1.00 0.13 N ATOM 0 H GLN A 95 -8.495 2.907 4.982 1.00 0.12 H new ATOM 0 HA GLN A 95 -9.582 5.597 5.228 1.00 0.14 H new ATOM 0 HB2 GLN A 95 -8.612 4.201 2.726 1.00 0.13 H new ATOM 0 HB3 GLN A 95 -8.449 5.889 3.169 1.00 0.13 H new ATOM 0 HG2 GLN A 95 -6.998 3.640 4.599 1.00 0.11 H new ATOM 0 HG3 GLN A 95 -6.321 4.514 3.239 1.00 0.11 H new ATOM 0 HE21 GLN A 95 -5.501 4.267 6.082 1.00 0.13 H new ATOM 0 HE22 GLN A 95 -5.389 5.921 6.692 1.00 0.13 H new ATOM 1435 N ILE A 96 -11.136 3.158 3.794 1.00 0.16 N ATOM 1436 CA ILE A 96 -12.268 2.705 3.011 1.00 0.19 C ATOM 1437 C ILE A 96 -13.602 3.021 3.682 1.00 0.24 C ATOM 1438 O ILE A 96 -13.752 2.901 4.899 1.00 0.25 O ATOM 1439 CB ILE A 96 -12.106 1.198 2.762 1.00 0.17 C ATOM 1440 CG1 ILE A 96 -10.758 0.976 2.101 1.00 0.15 C ATOM 1441 CG2 ILE A 96 -13.213 0.616 1.909 1.00 0.19 C ATOM 1442 CD1 ILE A 96 -10.663 1.518 0.689 1.00 0.19 C ATOM 0 H ILE A 96 -10.601 2.400 4.217 1.00 0.16 H new ATOM 0 HA ILE A 96 -12.283 3.241 2.062 1.00 0.19 H new ATOM 0 HB ILE A 96 -12.165 0.682 3.720 1.00 0.17 H new ATOM 0 HG12 ILE A 96 -9.985 1.444 2.711 1.00 0.15 H new ATOM 0 HG13 ILE A 96 -10.546 -0.093 2.083 1.00 0.15 H new ATOM 0 HG21 ILE A 96 -13.042 -0.451 1.769 1.00 0.19 H new ATOM 0 HG22 ILE A 96 -14.172 0.768 2.404 1.00 0.19 H new ATOM 0 HG23 ILE A 96 -13.223 1.112 0.938 1.00 0.19 H new ATOM 0 HD11 ILE A 96 -9.669 1.319 0.289 1.00 0.19 H new ATOM 0 HD12 ILE A 96 -11.411 1.032 0.062 1.00 0.19 H new ATOM 0 HD13 ILE A 96 -10.841 2.593 0.699 1.00 0.19 H new ATOM 1454 N PRO A 97 -14.577 3.435 2.866 1.00 0.27 N ATOM 1455 CA PRO A 97 -15.884 3.924 3.319 1.00 0.33 C ATOM 1456 C PRO A 97 -16.846 2.817 3.768 1.00 0.35 C ATOM 1457 O PRO A 97 -17.719 2.392 3.007 1.00 0.36 O ATOM 1458 CB PRO A 97 -16.423 4.609 2.067 1.00 0.36 C ATOM 1459 CG PRO A 97 -15.852 3.805 0.961 1.00 0.33 C ATOM 1460 CD PRO A 97 -14.469 3.464 1.401 1.00 0.28 C ATOM 0 HA PRO A 97 -15.790 4.561 4.198 1.00 0.33 H new ATOM 0 HB2 PRO A 97 -17.513 4.605 2.045 1.00 0.36 H new ATOM 0 HB3 PRO A 97 -16.106 5.651 2.011 1.00 0.36 H new ATOM 0 HG2 PRO A 97 -16.442 2.906 0.782 1.00 0.33 H new ATOM 0 HG3 PRO A 97 -15.841 4.369 0.029 1.00 0.33 H new ATOM 0 HD2 PRO A 97 -14.146 2.502 1.003 1.00 0.28 H new ATOM 0 HD3 PRO A 97 -13.746 4.207 1.066 1.00 0.28 H new ATOM 1468 N GLY A 98 -16.681 2.349 4.996 1.00 0.36 N ATOM 1469 CA GLY A 98 -17.621 1.397 5.578 1.00 0.39 C ATOM 1470 C GLY A 98 -17.407 -0.033 5.114 1.00 0.38 C ATOM 1471 O GLY A 98 -17.284 -0.945 5.930 1.00 0.42 O ATOM 0 H GLY A 98 -15.909 2.610 5.609 1.00 0.36 H new ATOM 0 HA2 GLY A 98 -17.536 1.434 6.664 1.00 0.39 H new ATOM 0 HA3 GLY A 98 -18.637 1.703 5.327 1.00 0.39 H new ATOM 1475 N ILE A 99 -17.377 -0.223 3.802 1.00 0.34 N ATOM 1476 CA ILE A 99 -17.177 -1.541 3.198 1.00 0.34 C ATOM 1477 C ILE A 99 -15.879 -2.191 3.659 1.00 0.37 C ATOM 1478 O ILE A 99 -15.766 -3.417 3.703 1.00 0.59 O ATOM 1479 CB ILE A 99 -17.137 -1.445 1.662 1.00 0.32 C ATOM 1480 CG1 ILE A 99 -16.590 -0.081 1.245 1.00 0.39 C ATOM 1481 CG2 ILE A 99 -18.516 -1.687 1.071 1.00 0.34 C ATOM 1482 CD1 ILE A 99 -15.733 -0.114 0.004 1.00 0.29 C ATOM 0 H ILE A 99 -17.490 0.530 3.123 1.00 0.34 H new ATOM 0 HA ILE A 99 -18.021 -2.151 3.519 1.00 0.34 H new ATOM 0 HB ILE A 99 -16.474 -2.219 1.275 1.00 0.32 H new ATOM 0 HG12 ILE A 99 -17.426 0.598 1.078 1.00 0.39 H new ATOM 0 HG13 ILE A 99 -16.004 0.330 2.067 1.00 0.39 H new ATOM 0 HG21 ILE A 99 -18.464 -1.614 -0.015 1.00 0.34 H new ATOM 0 HG22 ILE A 99 -18.863 -2.681 1.352 1.00 0.34 H new ATOM 0 HG23 ILE A 99 -19.211 -0.939 1.452 1.00 0.34 H new ATOM 0 HD11 ILE A 99 -15.384 0.893 -0.224 1.00 0.29 H new ATOM 0 HD12 ILE A 99 -14.875 -0.766 0.171 1.00 0.29 H new ATOM 0 HD13 ILE A 99 -16.319 -0.494 -0.833 1.00 0.29 H new ATOM 1494 N GLY A 100 -14.898 -1.368 3.982 1.00 0.26 N ATOM 1495 CA GLY A 100 -13.614 -1.871 4.388 1.00 0.28 C ATOM 1496 C GLY A 100 -13.414 -1.746 5.880 1.00 0.56 C ATOM 1497 O GLY A 100 -13.994 -0.816 6.481 1.00 1.33 O ATOM 1498 OXT GLY A 100 -12.697 -2.580 6.464 1.00 1.31 O ATOM 0 H GLY A 100 -14.973 -0.351 3.969 1.00 0.26 H new ATOM 0 HA2 GLY A 100 -13.523 -2.917 4.095 1.00 0.28 H new ATOM 0 HA3 GLY A 100 -12.827 -1.324 3.868 1.00 0.28 H new TER 1502 GLY A 100