USER MOD reduce.3.24.130724 H: found=0, std=0, add=754, rem=0, adj=28 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= -1.28 F(o=-4.8,f=-4) USER MOD Set 1.2: A 91 HIS : no HD1:sc= -2.75! K(o=-4!,f=-5.5) USER MOD Set 1.3: A 95 GLN : amide:sc= 0.0138 X(o=-4,f=-4.4) USER MOD Set 2.1: A 45 THR OG1 : rot 53:sc= 0.408 USER MOD Set 2.2: A 46 HIS :FLIP no HD1:sc= 0.154 F(o=0.024,f=0.56) USER MOD Set 3.1: A 37 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 42 SER OG : rot 66:sc= 0.32 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0166 USER MOD Single : A 3 THR OG1 : rot 19:sc= 0.71 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0433 USER MOD Single : A 8 THR OG1 : rot -140:sc= -0.157 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= -2.43! C(o=-2.4!,f=-9.7!) USER MOD Single : A 23 THR OG1 : rot -89:sc= -0.424 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -2.21! C(o=-2.2!,f=-4.7!) USER MOD Single : A 33 SER OG : rot 68:sc= 0.656 USER MOD Single : A 39 SER OG : rot -41:sc= 0.751 USER MOD Single : A 40 THR OG1 : rot 13:sc= 0.923 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 164:sc= -0.0712 (180deg=-0.393) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot -130:sc= -2.63! USER MOD Single : A 65 HIS :FLIP no HD1:sc= -1.78 F(o=-3.2,f=-1.8) USER MOD Single : A 67 GLN :FLIP amide:sc= -2.5 F(o=-4.6!,f=-2.5) USER MOD Single : A 68 THR OG1 : rot 91:sc= 0.482 USER MOD Single : A 70 THR OG1 : rot -56:sc= 1.4 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 USER MOD Single : A 76 SER OG : rot 180:sc= 0 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.00704 USER MOD Single : A 84 THR OG1 : rot -160:sc= -0.739 USER MOD Single : A 86 HIS : no HD1:sc= -0.548 X(o=-0.55,f=-0.063) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.170 12.730 -4.111 1.00 4.26 N ATOM 2 CA GLY A 1 -4.979 11.625 -3.543 1.00 3.40 C ATOM 3 C GLY A 1 -6.326 12.103 -3.044 1.00 2.51 C ATOM 4 O GLY A 1 -6.503 12.363 -1.853 1.00 2.92 O ATOM 0 H1 GLY A 1 -3.256 12.358 -4.440 1.00 4.26 H new ATOM 0 H2 GLY A 1 -4.679 13.157 -4.911 1.00 4.26 H new ATOM 0 H3 GLY A 1 -4.007 13.452 -3.380 1.00 4.26 H new ATOM 0 HA2 GLY A 1 -5.126 10.857 -4.302 1.00 3.40 H new ATOM 0 HA3 GLY A 1 -4.432 11.161 -2.722 1.00 3.40 H new ATOM 10 N SER A 2 -7.275 12.240 -3.958 1.00 1.84 N ATOM 11 CA SER A 2 -8.618 12.681 -3.613 1.00 1.44 C ATOM 12 C SER A 2 -9.637 12.093 -4.587 1.00 1.14 C ATOM 13 O SER A 2 -10.051 12.742 -5.552 1.00 1.80 O ATOM 14 CB SER A 2 -8.688 14.209 -3.612 1.00 1.89 C ATOM 15 OG SER A 2 -7.798 14.756 -2.651 1.00 2.47 O ATOM 0 H SER A 2 -7.138 12.051 -4.951 1.00 1.84 H new ATOM 0 HA SER A 2 -8.859 12.325 -2.611 1.00 1.44 H new ATOM 0 HB2 SER A 2 -8.438 14.589 -4.603 1.00 1.89 H new ATOM 0 HB3 SER A 2 -9.707 14.530 -3.395 1.00 1.89 H new ATOM 0 HG SER A 2 -7.858 15.734 -2.669 1.00 2.47 H new ATOM 21 N THR A 3 -10.023 10.853 -4.337 1.00 0.93 N ATOM 22 CA THR A 3 -10.983 10.158 -5.179 1.00 0.78 C ATOM 23 C THR A 3 -11.685 9.043 -4.409 1.00 0.84 C ATOM 24 O THR A 3 -12.907 9.059 -4.249 1.00 1.82 O ATOM 25 CB THR A 3 -10.298 9.563 -6.430 1.00 0.67 C ATOM 26 OG1 THR A 3 -10.050 10.592 -7.400 1.00 0.74 O ATOM 27 CG2 THR A 3 -11.138 8.451 -7.044 1.00 0.97 C ATOM 0 H THR A 3 -9.682 10.302 -3.549 1.00 0.93 H new ATOM 0 HA THR A 3 -11.724 10.892 -5.495 1.00 0.78 H new ATOM 0 HB THR A 3 -9.346 9.133 -6.118 1.00 0.67 H new ATOM 0 HG1 THR A 3 -10.075 11.468 -6.961 1.00 0.74 H new ATOM 0 HG21 THR A 3 -10.629 8.053 -7.922 1.00 0.97 H new ATOM 0 HG22 THR A 3 -11.277 7.654 -6.313 1.00 0.97 H new ATOM 0 HG23 THR A 3 -12.110 8.849 -7.337 1.00 0.97 H new ATOM 35 N ALA A 4 -10.884 8.086 -3.946 1.00 0.63 N ATOM 36 CA ALA A 4 -11.356 6.903 -3.226 1.00 0.52 C ATOM 37 C ALA A 4 -12.140 5.955 -4.123 1.00 0.42 C ATOM 38 O ALA A 4 -11.748 4.807 -4.273 1.00 0.34 O ATOM 39 CB ALA A 4 -12.166 7.284 -1.993 1.00 0.61 C ATOM 0 H ALA A 4 -9.871 8.110 -4.062 1.00 0.63 H new ATOM 0 HA ALA A 4 -10.467 6.368 -2.892 1.00 0.52 H new ATOM 0 HB1 ALA A 4 -12.500 6.380 -1.484 1.00 0.61 H new ATOM 0 HB2 ALA A 4 -11.545 7.873 -1.318 1.00 0.61 H new ATOM 0 HB3 ALA A 4 -13.033 7.872 -2.295 1.00 0.61 H new ATOM 45 N THR A 5 -13.230 6.450 -4.712 1.00 0.48 N ATOM 46 CA THR A 5 -14.121 5.668 -5.585 1.00 0.48 C ATOM 47 C THR A 5 -13.368 4.720 -6.517 1.00 0.39 C ATOM 48 O THR A 5 -13.845 3.626 -6.814 1.00 0.42 O ATOM 49 CB THR A 5 -14.985 6.620 -6.425 1.00 0.58 C ATOM 50 OG1 THR A 5 -15.528 7.649 -5.581 1.00 0.70 O ATOM 51 CG2 THR A 5 -16.115 5.869 -7.108 1.00 0.66 C ATOM 0 H THR A 5 -13.527 7.419 -4.597 1.00 0.48 H new ATOM 0 HA THR A 5 -14.741 5.054 -4.932 1.00 0.48 H new ATOM 0 HB THR A 5 -14.356 7.068 -7.195 1.00 0.58 H new ATOM 0 HG1 THR A 5 -16.078 8.257 -6.118 1.00 0.70 H new ATOM 0 HG21 THR A 5 -16.712 6.566 -7.696 1.00 0.66 H new ATOM 0 HG22 THR A 5 -15.699 5.104 -7.764 1.00 0.66 H new ATOM 0 HG23 THR A 5 -16.746 5.397 -6.355 1.00 0.66 H new ATOM 59 N LEU A 6 -12.194 5.141 -6.943 1.00 0.30 N ATOM 60 CA LEU A 6 -11.328 4.333 -7.781 1.00 0.23 C ATOM 61 C LEU A 6 -11.082 2.966 -7.154 1.00 0.22 C ATOM 62 O LEU A 6 -11.434 1.930 -7.720 1.00 0.31 O ATOM 63 CB LEU A 6 -10.005 5.076 -7.970 1.00 0.21 C ATOM 64 CG LEU A 6 -8.835 4.248 -8.498 1.00 0.23 C ATOM 65 CD1 LEU A 6 -9.166 3.646 -9.854 1.00 0.29 C ATOM 66 CD2 LEU A 6 -7.592 5.116 -8.586 1.00 0.29 C ATOM 0 H LEU A 6 -11.811 6.059 -6.717 1.00 0.30 H new ATOM 0 HA LEU A 6 -11.807 4.170 -8.746 1.00 0.23 H new ATOM 0 HB2 LEU A 6 -10.174 5.907 -8.655 1.00 0.21 H new ATOM 0 HB3 LEU A 6 -9.715 5.507 -7.012 1.00 0.21 H new ATOM 0 HG LEU A 6 -8.646 3.427 -7.807 1.00 0.23 H new ATOM 0 HD11 LEU A 6 -8.318 3.061 -10.209 1.00 0.29 H new ATOM 0 HD12 LEU A 6 -10.039 3.000 -9.762 1.00 0.29 H new ATOM 0 HD13 LEU A 6 -9.379 4.445 -10.565 1.00 0.29 H new ATOM 0 HD21 LEU A 6 -6.759 4.522 -8.963 1.00 0.29 H new ATOM 0 HD22 LEU A 6 -7.778 5.950 -9.262 1.00 0.29 H new ATOM 0 HD23 LEU A 6 -7.345 5.499 -7.596 1.00 0.29 H new ATOM 78 N LEU A 7 -10.491 2.975 -5.975 1.00 0.16 N ATOM 79 CA LEU A 7 -10.186 1.745 -5.276 1.00 0.15 C ATOM 80 C LEU A 7 -11.361 1.307 -4.431 1.00 0.20 C ATOM 81 O LEU A 7 -11.604 0.130 -4.261 1.00 0.22 O ATOM 82 CB LEU A 7 -8.965 1.932 -4.392 1.00 0.14 C ATOM 83 CG LEU A 7 -7.859 0.907 -4.617 1.00 0.15 C ATOM 84 CD1 LEU A 7 -8.354 -0.461 -4.186 1.00 0.17 C ATOM 85 CD2 LEU A 7 -7.435 0.887 -6.080 1.00 0.19 C ATOM 0 H LEU A 7 -10.213 3.823 -5.481 1.00 0.16 H new ATOM 0 HA LEU A 7 -9.978 0.974 -6.018 1.00 0.15 H new ATOM 0 HB2 LEU A 7 -8.559 2.929 -4.561 1.00 0.14 H new ATOM 0 HB3 LEU A 7 -9.277 1.888 -3.349 1.00 0.14 H new ATOM 0 HG LEU A 7 -6.988 1.180 -4.021 1.00 0.15 H new ATOM 0 HD11 LEU A 7 -7.568 -1.199 -4.344 1.00 0.17 H new ATOM 0 HD12 LEU A 7 -8.620 -0.435 -3.129 1.00 0.17 H new ATOM 0 HD13 LEU A 7 -9.230 -0.733 -4.774 1.00 0.17 H new ATOM 0 HD21 LEU A 7 -6.645 0.149 -6.220 1.00 0.19 H new ATOM 0 HD22 LEU A 7 -8.290 0.625 -6.703 1.00 0.19 H new ATOM 0 HD23 LEU A 7 -7.066 1.872 -6.365 1.00 0.19 H new ATOM 97 N THR A 8 -12.092 2.268 -3.920 1.00 0.24 N ATOM 98 CA THR A 8 -13.240 2.008 -3.061 1.00 0.31 C ATOM 99 C THR A 8 -14.255 1.097 -3.756 1.00 0.35 C ATOM 100 O THR A 8 -14.870 0.236 -3.124 1.00 0.38 O ATOM 101 CB THR A 8 -13.895 3.336 -2.648 1.00 0.36 C ATOM 102 OG1 THR A 8 -13.049 4.015 -1.711 1.00 0.38 O ATOM 103 CG2 THR A 8 -15.279 3.137 -2.046 1.00 0.45 C ATOM 0 H THR A 8 -11.913 3.259 -4.084 1.00 0.24 H new ATOM 0 HA THR A 8 -12.892 1.492 -2.166 1.00 0.31 H new ATOM 0 HB THR A 8 -14.019 3.937 -3.549 1.00 0.36 H new ATOM 0 HG1 THR A 8 -13.599 4.426 -1.012 1.00 0.38 H new ATOM 0 HG21 THR A 8 -15.699 4.105 -1.771 1.00 0.45 H new ATOM 0 HG22 THR A 8 -15.928 2.655 -2.777 1.00 0.45 H new ATOM 0 HG23 THR A 8 -15.203 2.509 -1.158 1.00 0.45 H new ATOM 111 N SER A 9 -14.383 1.260 -5.067 1.00 0.36 N ATOM 112 CA SER A 9 -15.254 0.412 -5.862 1.00 0.42 C ATOM 113 C SER A 9 -14.713 -1.021 -5.900 1.00 0.39 C ATOM 114 O SER A 9 -15.456 -1.969 -6.142 1.00 0.43 O ATOM 115 CB SER A 9 -15.397 0.997 -7.272 1.00 0.49 C ATOM 116 OG SER A 9 -16.011 0.079 -8.163 1.00 1.16 O ATOM 0 H SER A 9 -13.891 1.976 -5.602 1.00 0.36 H new ATOM 0 HA SER A 9 -16.243 0.377 -5.405 1.00 0.42 H new ATOM 0 HB2 SER A 9 -15.988 1.912 -7.228 1.00 0.49 H new ATOM 0 HB3 SER A 9 -14.413 1.271 -7.653 1.00 0.49 H new ATOM 0 HG SER A 9 -16.087 0.486 -9.051 1.00 1.16 H new ATOM 122 N LYS A 10 -13.415 -1.166 -5.653 1.00 0.33 N ATOM 123 CA LYS A 10 -12.796 -2.473 -5.514 1.00 0.31 C ATOM 124 C LYS A 10 -13.214 -3.110 -4.205 1.00 0.28 C ATOM 125 O LYS A 10 -13.818 -4.177 -4.190 1.00 0.29 O ATOM 126 CB LYS A 10 -11.270 -2.356 -5.529 1.00 0.27 C ATOM 127 CG LYS A 10 -10.534 -3.685 -5.520 1.00 0.34 C ATOM 128 CD LYS A 10 -10.694 -4.450 -6.826 1.00 0.75 C ATOM 129 CE LYS A 10 -11.971 -5.280 -6.866 1.00 0.63 C ATOM 130 NZ LYS A 10 -11.851 -6.435 -7.794 1.00 0.77 N ATOM 0 H LYS A 10 -12.769 -0.384 -5.545 1.00 0.33 H new ATOM 0 HA LYS A 10 -13.122 -3.087 -6.353 1.00 0.31 H new ATOM 0 HB2 LYS A 10 -10.970 -1.796 -6.415 1.00 0.27 H new ATOM 0 HB3 LYS A 10 -10.955 -1.775 -4.662 1.00 0.27 H new ATOM 0 HG2 LYS A 10 -9.475 -3.508 -5.334 1.00 0.34 H new ATOM 0 HG3 LYS A 10 -10.905 -4.296 -4.697 1.00 0.34 H new ATOM 0 HD2 LYS A 10 -10.697 -3.745 -7.658 1.00 0.75 H new ATOM 0 HD3 LYS A 10 -9.834 -5.105 -6.967 1.00 0.75 H new ATOM 0 HE2 LYS A 10 -12.201 -5.642 -5.864 1.00 0.63 H new ATOM 0 HE3 LYS A 10 -12.804 -4.650 -7.176 1.00 0.63 H new ATOM 0 HZ1 LYS A 10 -12.740 -6.975 -7.793 1.00 0.77 H new ATOM 0 HZ2 LYS A 10 -11.657 -6.089 -8.755 1.00 0.77 H new ATOM 0 HZ3 LYS A 10 -11.072 -7.050 -7.484 1.00 0.77 H new ATOM 144 N LEU A 11 -12.896 -2.426 -3.109 1.00 0.24 N ATOM 145 CA LEU A 11 -13.116 -2.965 -1.766 1.00 0.23 C ATOM 146 C LEU A 11 -14.578 -3.294 -1.538 1.00 0.27 C ATOM 147 O LEU A 11 -14.908 -4.164 -0.737 1.00 0.28 O ATOM 148 CB LEU A 11 -12.636 -1.995 -0.681 1.00 0.21 C ATOM 149 CG LEU A 11 -11.150 -1.634 -0.727 1.00 0.17 C ATOM 150 CD1 LEU A 11 -10.346 -2.791 -1.276 1.00 0.16 C ATOM 151 CD2 LEU A 11 -10.920 -0.391 -1.562 1.00 0.19 C ATOM 0 H LEU A 11 -12.483 -1.493 -3.123 1.00 0.24 H new ATOM 0 HA LEU A 11 -12.530 -3.882 -1.697 1.00 0.23 H new ATOM 0 HB2 LEU A 11 -13.217 -1.076 -0.758 1.00 0.21 H new ATOM 0 HB3 LEU A 11 -12.856 -2.431 0.294 1.00 0.21 H new ATOM 0 HG LEU A 11 -10.819 -1.426 0.290 1.00 0.17 H new ATOM 0 HD11 LEU A 11 -9.291 -2.520 -1.303 1.00 0.16 H new ATOM 0 HD12 LEU A 11 -10.480 -3.663 -0.637 1.00 0.16 H new ATOM 0 HD13 LEU A 11 -10.687 -3.025 -2.285 1.00 0.16 H new ATOM 0 HD21 LEU A 11 -9.856 -0.156 -1.579 1.00 0.19 H new ATOM 0 HD22 LEU A 11 -11.269 -0.567 -2.580 1.00 0.19 H new ATOM 0 HD23 LEU A 11 -11.470 0.445 -1.129 1.00 0.19 H new ATOM 163 N ALA A 12 -15.442 -2.594 -2.249 1.00 0.30 N ATOM 164 CA ALA A 12 -16.874 -2.859 -2.208 1.00 0.35 C ATOM 165 C ALA A 12 -17.177 -4.308 -2.589 1.00 0.36 C ATOM 166 O ALA A 12 -18.160 -4.892 -2.131 1.00 0.40 O ATOM 167 CB ALA A 12 -17.590 -1.910 -3.153 1.00 0.38 C ATOM 0 H ALA A 12 -15.176 -1.829 -2.869 1.00 0.30 H new ATOM 0 HA ALA A 12 -17.229 -2.699 -1.190 1.00 0.35 H new ATOM 0 HB1 ALA A 12 -18.662 -2.107 -3.124 1.00 0.38 H new ATOM 0 HB2 ALA A 12 -17.402 -0.881 -2.847 1.00 0.38 H new ATOM 0 HB3 ALA A 12 -17.221 -2.060 -4.168 1.00 0.38 H new ATOM 173 N GLY A 13 -16.325 -4.877 -3.430 1.00 0.35 N ATOM 174 CA GLY A 13 -16.504 -6.244 -3.868 1.00 0.37 C ATOM 175 C GLY A 13 -15.801 -7.249 -2.970 1.00 0.34 C ATOM 176 O GLY A 13 -15.987 -8.456 -3.123 1.00 0.38 O ATOM 0 H GLY A 13 -15.506 -4.410 -3.819 1.00 0.35 H new ATOM 0 HA2 GLY A 13 -17.569 -6.474 -3.898 1.00 0.37 H new ATOM 0 HA3 GLY A 13 -16.126 -6.347 -4.885 1.00 0.37 H new ATOM 180 N LEU A 14 -14.994 -6.755 -2.037 1.00 0.29 N ATOM 181 CA LEU A 14 -14.244 -7.615 -1.137 1.00 0.26 C ATOM 182 C LEU A 14 -14.812 -7.601 0.251 1.00 0.26 C ATOM 183 O LEU A 14 -15.713 -6.832 0.584 1.00 0.29 O ATOM 184 CB LEU A 14 -12.798 -7.163 -1.011 1.00 0.23 C ATOM 185 CG LEU A 14 -11.911 -7.366 -2.223 1.00 0.24 C ATOM 186 CD1 LEU A 14 -12.409 -8.520 -3.071 1.00 0.28 C ATOM 187 CD2 LEU A 14 -11.817 -6.077 -2.994 1.00 0.24 C ATOM 0 H LEU A 14 -14.844 -5.757 -1.886 1.00 0.29 H new ATOM 0 HA LEU A 14 -14.307 -8.614 -1.569 1.00 0.26 H new ATOM 0 HB2 LEU A 14 -12.794 -6.102 -0.761 1.00 0.23 H new ATOM 0 HB3 LEU A 14 -12.349 -7.690 -0.169 1.00 0.23 H new ATOM 0 HG LEU A 14 -10.905 -7.637 -1.902 1.00 0.24 H new ATOM 0 HD11 LEU A 14 -11.756 -8.645 -3.935 1.00 0.28 H new ATOM 0 HD12 LEU A 14 -12.406 -9.435 -2.478 1.00 0.28 H new ATOM 0 HD13 LEU A 14 -13.423 -8.311 -3.411 1.00 0.28 H new ATOM 0 HD21 LEU A 14 -11.179 -6.220 -3.866 1.00 0.24 H new ATOM 0 HD22 LEU A 14 -12.812 -5.773 -3.318 1.00 0.24 H new ATOM 0 HD23 LEU A 14 -11.391 -5.302 -2.357 1.00 0.24 H new ATOM 199 N THR A 15 -14.249 -8.468 1.047 1.00 0.25 N ATOM 200 CA THR A 15 -14.417 -8.435 2.474 1.00 0.26 C ATOM 201 C THR A 15 -13.159 -7.811 3.024 1.00 0.24 C ATOM 202 O THR A 15 -12.187 -7.705 2.280 1.00 0.21 O ATOM 203 CB THR A 15 -14.593 -9.857 3.032 1.00 0.28 C ATOM 204 OG1 THR A 15 -13.356 -10.581 2.931 1.00 0.27 O ATOM 205 CG2 THR A 15 -15.666 -10.592 2.247 1.00 0.31 C ATOM 0 H THR A 15 -13.653 -9.227 0.718 1.00 0.25 H new ATOM 0 HA THR A 15 -15.305 -7.868 2.755 1.00 0.26 H new ATOM 0 HB THR A 15 -14.889 -9.788 4.079 1.00 0.28 H new ATOM 0 HG1 THR A 15 -13.476 -11.485 3.290 1.00 0.27 H new ATOM 0 HG21 THR A 15 -15.785 -11.599 2.648 1.00 0.31 H new ATOM 0 HG22 THR A 15 -16.610 -10.054 2.330 1.00 0.31 H new ATOM 0 HG23 THR A 15 -15.373 -10.651 1.199 1.00 0.31 H new ATOM 213 N ALA A 16 -13.150 -7.405 4.286 1.00 0.26 N ATOM 214 CA ALA A 16 -11.974 -6.756 4.864 1.00 0.26 C ATOM 215 C ALA A 16 -10.698 -7.494 4.488 1.00 0.23 C ATOM 216 O ALA A 16 -9.732 -6.881 4.061 1.00 0.23 O ATOM 217 CB ALA A 16 -12.101 -6.668 6.373 1.00 0.31 C ATOM 0 H ALA A 16 -13.936 -7.511 4.928 1.00 0.26 H new ATOM 0 HA ALA A 16 -11.917 -5.747 4.456 1.00 0.26 H new ATOM 0 HB1 ALA A 16 -11.216 -6.182 6.785 1.00 0.31 H new ATOM 0 HB2 ALA A 16 -12.987 -6.087 6.630 1.00 0.31 H new ATOM 0 HB3 ALA A 16 -12.191 -7.671 6.790 1.00 0.31 H new ATOM 223 N THR A 17 -10.731 -8.816 4.597 1.00 0.24 N ATOM 224 CA THR A 17 -9.587 -9.653 4.286 1.00 0.24 C ATOM 225 C THR A 17 -9.165 -9.530 2.819 1.00 0.22 C ATOM 226 O THR A 17 -7.979 -9.392 2.521 1.00 0.28 O ATOM 227 CB THR A 17 -9.889 -11.124 4.625 1.00 0.27 C ATOM 228 OG1 THR A 17 -10.130 -11.253 6.033 1.00 0.34 O ATOM 229 CG2 THR A 17 -8.738 -12.026 4.218 1.00 0.30 C ATOM 0 H THR A 17 -11.554 -9.335 4.904 1.00 0.24 H new ATOM 0 HA THR A 17 -8.756 -9.303 4.899 1.00 0.24 H new ATOM 0 HB THR A 17 -10.775 -11.430 4.069 1.00 0.27 H new ATOM 0 HG1 THR A 17 -10.324 -12.189 6.247 1.00 0.34 H new ATOM 0 HG21 THR A 17 -8.979 -13.059 4.469 1.00 0.30 H new ATOM 0 HG22 THR A 17 -8.573 -11.943 3.144 1.00 0.30 H new ATOM 0 HG23 THR A 17 -7.835 -11.725 4.748 1.00 0.30 H new ATOM 237 N GLU A 18 -10.122 -9.568 1.907 1.00 0.20 N ATOM 238 CA GLU A 18 -9.818 -9.474 0.503 1.00 0.19 C ATOM 239 C GLU A 18 -9.441 -8.047 0.136 1.00 0.17 C ATOM 240 O GLU A 18 -8.671 -7.816 -0.793 1.00 0.16 O ATOM 241 CB GLU A 18 -11.009 -9.950 -0.303 1.00 0.23 C ATOM 242 CG GLU A 18 -11.368 -11.396 -0.054 1.00 0.27 C ATOM 243 CD GLU A 18 -12.530 -11.855 -0.900 1.00 0.33 C ATOM 244 OE1 GLU A 18 -12.301 -12.262 -2.056 1.00 0.47 O ATOM 245 OE2 GLU A 18 -13.674 -11.817 -0.407 1.00 0.43 O ATOM 0 H GLU A 18 -11.115 -9.664 2.122 1.00 0.20 H new ATOM 0 HA GLU A 18 -8.964 -10.111 0.273 1.00 0.19 H new ATOM 0 HB2 GLU A 18 -11.870 -9.325 -0.067 1.00 0.23 H new ATOM 0 HB3 GLU A 18 -10.797 -9.814 -1.364 1.00 0.23 H new ATOM 0 HG2 GLU A 18 -10.501 -12.023 -0.261 1.00 0.27 H new ATOM 0 HG3 GLU A 18 -11.614 -11.530 0.999 1.00 0.27 H new ATOM 252 N GLN A 19 -9.988 -7.095 0.879 1.00 0.16 N ATOM 253 CA GLN A 19 -9.607 -5.702 0.748 1.00 0.16 C ATOM 254 C GLN A 19 -8.145 -5.530 1.123 1.00 0.15 C ATOM 255 O GLN A 19 -7.423 -4.742 0.512 1.00 0.17 O ATOM 256 CB GLN A 19 -10.488 -4.849 1.647 1.00 0.18 C ATOM 257 CG GLN A 19 -11.950 -4.964 1.304 1.00 0.20 C ATOM 258 CD GLN A 19 -12.852 -4.247 2.277 1.00 0.23 C ATOM 259 OE1 GLN A 19 -12.511 -4.058 3.443 1.00 0.25 O ATOM 260 NE2 GLN A 19 -14.030 -3.889 1.809 1.00 0.24 N ATOM 0 H GLN A 19 -10.704 -7.268 1.585 1.00 0.16 H new ATOM 0 HA GLN A 19 -9.741 -5.383 -0.286 1.00 0.16 H new ATOM 0 HB2 GLN A 19 -10.338 -5.147 2.685 1.00 0.18 H new ATOM 0 HB3 GLN A 19 -10.181 -3.806 1.567 1.00 0.18 H new ATOM 0 HG2 GLN A 19 -12.114 -4.562 0.304 1.00 0.20 H new ATOM 0 HG3 GLN A 19 -12.226 -6.018 1.273 1.00 0.20 H new ATOM 0 HE21 GLN A 19 -14.267 -4.067 0.833 1.00 0.24 H new ATOM 0 HE22 GLN A 19 -14.705 -3.433 2.423 1.00 0.24 H new ATOM 269 N ARG A 20 -7.719 -6.268 2.140 1.00 0.18 N ATOM 270 CA ARG A 20 -6.299 -6.342 2.473 1.00 0.22 C ATOM 271 C ARG A 20 -5.550 -6.861 1.267 1.00 0.18 C ATOM 272 O ARG A 20 -4.594 -6.255 0.804 1.00 0.24 O ATOM 273 CB ARG A 20 -6.026 -7.301 3.636 1.00 0.38 C ATOM 274 CG ARG A 20 -7.066 -7.256 4.727 1.00 0.64 C ATOM 275 CD ARG A 20 -6.785 -8.267 5.823 1.00 0.46 C ATOM 276 NE ARG A 20 -5.606 -7.926 6.619 1.00 0.96 N ATOM 277 CZ ARG A 20 -4.906 -8.818 7.319 1.00 1.11 C ATOM 278 NH1 ARG A 20 -5.195 -10.110 7.229 1.00 0.94 N ATOM 279 NH2 ARG A 20 -3.901 -8.423 8.093 1.00 1.77 N ATOM 0 H ARG A 20 -8.328 -6.819 2.744 1.00 0.18 H new ATOM 0 HA ARG A 20 -5.974 -5.343 2.763 1.00 0.22 H new ATOM 0 HB2 ARG A 20 -5.965 -8.318 3.248 1.00 0.38 H new ATOM 0 HB3 ARG A 20 -5.053 -7.066 4.066 1.00 0.38 H new ATOM 0 HG2 ARG A 20 -7.097 -6.255 5.157 1.00 0.64 H new ATOM 0 HG3 ARG A 20 -8.049 -7.450 4.299 1.00 0.64 H new ATOM 0 HD2 ARG A 20 -7.653 -8.336 6.479 1.00 0.46 H new ATOM 0 HD3 ARG A 20 -6.644 -9.251 5.376 1.00 0.46 H new ATOM 0 HE ARG A 20 -5.303 -6.952 6.639 1.00 0.96 H new ATOM 0 HH11 ARG A 20 -5.954 -10.422 6.623 1.00 0.94 H new ATOM 0 HH12 ARG A 20 -4.658 -10.791 7.766 1.00 0.94 H new ATOM 0 HH21 ARG A 20 -3.662 -7.433 8.153 1.00 1.77 H new ATOM 0 HH22 ARG A 20 -3.368 -9.110 8.627 1.00 1.77 H new ATOM 293 N ALA A 21 -6.049 -7.970 0.744 1.00 0.19 N ATOM 294 CA ALA A 21 -5.384 -8.714 -0.318 1.00 0.19 C ATOM 295 C ALA A 21 -5.168 -7.873 -1.569 1.00 0.16 C ATOM 296 O ALA A 21 -4.077 -7.862 -2.137 1.00 0.19 O ATOM 297 CB ALA A 21 -6.187 -9.962 -0.652 1.00 0.21 C ATOM 0 H ALA A 21 -6.932 -8.383 1.045 1.00 0.19 H new ATOM 0 HA ALA A 21 -4.397 -8.998 0.048 1.00 0.19 H new ATOM 0 HB1 ALA A 21 -5.686 -10.515 -1.447 1.00 0.21 H new ATOM 0 HB2 ALA A 21 -6.266 -10.592 0.234 1.00 0.21 H new ATOM 0 HB3 ALA A 21 -7.185 -9.675 -0.983 1.00 0.21 H new ATOM 303 N VAL A 22 -6.197 -7.154 -1.976 1.00 0.12 N ATOM 304 CA VAL A 22 -6.165 -6.428 -3.237 1.00 0.12 C ATOM 305 C VAL A 22 -5.127 -5.312 -3.247 1.00 0.08 C ATOM 306 O VAL A 22 -4.463 -5.096 -4.259 1.00 0.10 O ATOM 307 CB VAL A 22 -7.551 -5.870 -3.609 1.00 0.15 C ATOM 308 CG1 VAL A 22 -8.491 -7.005 -3.973 1.00 0.19 C ATOM 309 CG2 VAL A 22 -8.132 -5.055 -2.465 1.00 0.16 C ATOM 0 H VAL A 22 -7.067 -7.055 -1.453 1.00 0.12 H new ATOM 0 HA VAL A 22 -5.870 -7.156 -3.993 1.00 0.12 H new ATOM 0 HB VAL A 22 -7.435 -5.214 -4.472 1.00 0.15 H new ATOM 0 HG11 VAL A 22 -9.468 -6.599 -4.234 1.00 0.19 H new ATOM 0 HG12 VAL A 22 -8.087 -7.554 -4.824 1.00 0.19 H new ATOM 0 HG13 VAL A 22 -8.594 -7.679 -3.123 1.00 0.19 H new ATOM 0 HG21 VAL A 22 -9.111 -4.672 -2.752 1.00 0.16 H new ATOM 0 HG22 VAL A 22 -8.234 -5.687 -1.583 1.00 0.16 H new ATOM 0 HG23 VAL A 22 -7.468 -4.221 -2.239 1.00 0.16 H new ATOM 319 N THR A 23 -4.969 -4.584 -2.151 1.00 0.06 N ATOM 320 CA THR A 23 -3.896 -3.612 -2.109 1.00 0.04 C ATOM 321 C THR A 23 -2.647 -4.168 -1.465 1.00 0.05 C ATOM 322 O THR A 23 -1.589 -3.606 -1.622 1.00 0.11 O ATOM 323 CB THR A 23 -4.280 -2.269 -1.491 1.00 0.06 C ATOM 324 OG1 THR A 23 -3.114 -1.466 -1.294 1.00 0.09 O ATOM 325 CG2 THR A 23 -5.024 -2.426 -0.188 1.00 0.05 C ATOM 0 H THR A 23 -5.546 -4.645 -1.312 1.00 0.06 H new ATOM 0 HA THR A 23 -3.679 -3.403 -3.157 1.00 0.04 H new ATOM 0 HB THR A 23 -4.953 -1.775 -2.191 1.00 0.06 H new ATOM 0 HG1 THR A 23 -2.734 -1.652 -0.410 1.00 0.09 H new ATOM 0 HG21 THR A 23 -5.274 -1.442 0.209 1.00 0.05 H new ATOM 0 HG22 THR A 23 -5.940 -2.992 -0.358 1.00 0.05 H new ATOM 0 HG23 THR A 23 -4.397 -2.958 0.527 1.00 0.05 H new ATOM 333 N ARG A 24 -2.735 -5.308 -0.807 1.00 0.04 N ATOM 334 CA ARG A 24 -1.525 -6.042 -0.444 1.00 0.05 C ATOM 335 C ARG A 24 -0.834 -6.451 -1.739 1.00 0.08 C ATOM 336 O ARG A 24 0.312 -6.892 -1.764 1.00 0.17 O ATOM 337 CB ARG A 24 -1.874 -7.265 0.401 1.00 0.06 C ATOM 338 CG ARG A 24 -0.686 -8.132 0.762 1.00 0.17 C ATOM 339 CD ARG A 24 -1.076 -9.593 0.778 1.00 0.27 C ATOM 340 NE ARG A 24 0.028 -10.468 1.163 1.00 1.17 N ATOM 341 CZ ARG A 24 -0.067 -11.793 1.224 1.00 1.52 C ATOM 342 NH1 ARG A 24 -1.220 -12.396 0.957 1.00 1.37 N ATOM 343 NH2 ARG A 24 0.994 -12.515 1.558 1.00 2.38 N ATOM 0 H ARG A 24 -3.610 -5.744 -0.515 1.00 0.04 H new ATOM 0 HA ARG A 24 -0.862 -5.418 0.155 1.00 0.05 H new ATOM 0 HB2 ARG A 24 -2.358 -6.932 1.319 1.00 0.06 H new ATOM 0 HB3 ARG A 24 -2.600 -7.871 -0.141 1.00 0.06 H new ATOM 0 HG2 ARG A 24 0.118 -7.973 0.044 1.00 0.17 H new ATOM 0 HG3 ARG A 24 -0.302 -7.842 1.740 1.00 0.17 H new ATOM 0 HD2 ARG A 24 -1.905 -9.736 1.471 1.00 0.27 H new ATOM 0 HD3 ARG A 24 -1.434 -9.880 -0.211 1.00 0.27 H new ATOM 0 HE ARG A 24 0.923 -10.038 1.398 1.00 1.17 H new ATOM 0 HH11 ARG A 24 -2.038 -11.842 0.704 1.00 1.37 H new ATOM 0 HH12 ARG A 24 -1.287 -13.413 1.005 1.00 1.37 H new ATOM 0 HH21 ARG A 24 1.879 -12.054 1.767 1.00 2.38 H new ATOM 0 HH22 ARG A 24 0.925 -13.532 1.606 1.00 2.38 H new ATOM 357 N LYS A 25 -1.583 -6.278 -2.810 1.00 0.05 N ATOM 358 CA LYS A 25 -1.122 -6.437 -4.150 1.00 0.08 C ATOM 359 C LYS A 25 -0.804 -5.049 -4.742 1.00 0.07 C ATOM 360 O LYS A 25 0.182 -4.883 -5.456 1.00 0.11 O ATOM 361 CB LYS A 25 -2.229 -7.158 -4.929 1.00 0.12 C ATOM 362 CG LYS A 25 -2.305 -6.828 -6.404 1.00 0.22 C ATOM 363 CD LYS A 25 -1.068 -7.276 -7.161 1.00 0.50 C ATOM 364 CE LYS A 25 -1.088 -6.771 -8.591 1.00 0.68 C ATOM 365 NZ LYS A 25 0.031 -7.327 -9.392 1.00 1.33 N ATOM 0 H LYS A 25 -2.566 -6.012 -2.754 1.00 0.05 H new ATOM 0 HA LYS A 25 -0.207 -7.027 -4.202 1.00 0.08 H new ATOM 0 HB2 LYS A 25 -2.084 -8.233 -4.821 1.00 0.12 H new ATOM 0 HB3 LYS A 25 -3.188 -6.918 -4.470 1.00 0.12 H new ATOM 0 HG2 LYS A 25 -3.185 -7.305 -6.836 1.00 0.22 H new ATOM 0 HG3 LYS A 25 -2.433 -5.753 -6.527 1.00 0.22 H new ATOM 0 HD2 LYS A 25 -0.175 -6.908 -6.655 1.00 0.50 H new ATOM 0 HD3 LYS A 25 -1.010 -8.364 -7.158 1.00 0.50 H new ATOM 0 HE2 LYS A 25 -2.036 -7.039 -9.057 1.00 0.68 H new ATOM 0 HE3 LYS A 25 -1.029 -5.683 -8.592 1.00 0.68 H new ATOM 0 HZ1 LYS A 25 -0.019 -6.957 -10.363 1.00 1.33 H new ATOM 0 HZ2 LYS A 25 0.937 -7.050 -8.962 1.00 1.33 H new ATOM 0 HZ3 LYS A 25 -0.039 -8.364 -9.413 1.00 1.33 H new ATOM 379 N LEU A 26 -1.636 -4.045 -4.415 1.00 0.04 N ATOM 380 CA LEU A 26 -1.455 -2.684 -4.926 1.00 0.04 C ATOM 381 C LEU A 26 -0.267 -1.970 -4.277 1.00 0.04 C ATOM 382 O LEU A 26 0.614 -1.507 -4.990 1.00 0.04 O ATOM 383 CB LEU A 26 -2.759 -1.885 -4.749 1.00 0.04 C ATOM 384 CG LEU A 26 -2.737 -0.402 -5.128 1.00 0.04 C ATOM 385 CD1 LEU A 26 -2.191 0.414 -3.972 1.00 0.05 C ATOM 386 CD2 LEU A 26 -1.950 -0.168 -6.405 1.00 0.04 C ATOM 0 H LEU A 26 -2.440 -4.156 -3.798 1.00 0.04 H new ATOM 0 HA LEU A 26 -1.222 -2.752 -5.989 1.00 0.04 H new ATOM 0 HB2 LEU A 26 -3.534 -2.372 -5.341 1.00 0.04 H new ATOM 0 HB3 LEU A 26 -3.060 -1.961 -3.704 1.00 0.04 H new ATOM 0 HG LEU A 26 -3.758 -0.075 -5.327 1.00 0.04 H new ATOM 0 HD11 LEU A 26 -2.177 1.469 -4.246 1.00 0.05 H new ATOM 0 HD12 LEU A 26 -2.825 0.275 -3.097 1.00 0.05 H new ATOM 0 HD13 LEU A 26 -1.178 0.086 -3.741 1.00 0.05 H new ATOM 0 HD21 LEU A 26 -1.954 0.895 -6.645 1.00 0.04 H new ATOM 0 HD22 LEU A 26 -0.923 -0.504 -6.266 1.00 0.04 H new ATOM 0 HD23 LEU A 26 -2.407 -0.727 -7.222 1.00 0.04 H new ATOM 398 N VAL A 27 -0.233 -1.868 -2.942 1.00 0.04 N ATOM 399 CA VAL A 27 0.879 -1.192 -2.268 1.00 0.04 C ATOM 400 C VAL A 27 2.188 -1.845 -2.691 1.00 0.05 C ATOM 401 O VAL A 27 3.214 -1.192 -2.873 1.00 0.05 O ATOM 402 CB VAL A 27 0.763 -1.201 -0.717 1.00 0.05 C ATOM 403 CG1 VAL A 27 0.522 -2.593 -0.185 1.00 0.07 C ATOM 404 CG2 VAL A 27 2.020 -0.633 -0.079 1.00 0.05 C ATOM 0 H VAL A 27 -0.950 -2.238 -2.318 1.00 0.04 H new ATOM 0 HA VAL A 27 0.848 -0.145 -2.571 1.00 0.04 H new ATOM 0 HB VAL A 27 -0.092 -0.576 -0.458 1.00 0.05 H new ATOM 0 HG11 VAL A 27 0.447 -2.559 0.902 1.00 0.07 H new ATOM 0 HG12 VAL A 27 -0.406 -2.986 -0.601 1.00 0.07 H new ATOM 0 HG13 VAL A 27 1.351 -3.240 -0.471 1.00 0.07 H new ATOM 0 HG21 VAL A 27 1.916 -0.649 1.006 1.00 0.05 H new ATOM 0 HG22 VAL A 27 2.880 -1.236 -0.370 1.00 0.05 H new ATOM 0 HG23 VAL A 27 2.166 0.394 -0.414 1.00 0.05 H new ATOM 414 N LEU A 28 2.095 -3.146 -2.882 1.00 0.05 N ATOM 415 CA LEU A 28 3.176 -3.950 -3.382 1.00 0.05 C ATOM 416 C LEU A 28 3.586 -3.474 -4.767 1.00 0.05 C ATOM 417 O LEU A 28 4.750 -3.190 -5.025 1.00 0.06 O ATOM 418 CB LEU A 28 2.693 -5.393 -3.442 1.00 0.06 C ATOM 419 CG LEU A 28 3.740 -6.464 -3.202 1.00 0.06 C ATOM 420 CD1 LEU A 28 4.492 -6.173 -1.928 1.00 0.07 C ATOM 421 CD2 LEU A 28 3.069 -7.820 -3.122 1.00 0.06 C ATOM 0 H LEU A 28 1.246 -3.678 -2.688 1.00 0.05 H new ATOM 0 HA LEU A 28 4.044 -3.869 -2.728 1.00 0.05 H new ATOM 0 HB2 LEU A 28 1.900 -5.519 -2.705 1.00 0.06 H new ATOM 0 HB3 LEU A 28 2.247 -5.564 -4.422 1.00 0.06 H new ATOM 0 HG LEU A 28 4.450 -6.469 -4.029 1.00 0.06 H new ATOM 0 HD11 LEU A 28 5.242 -6.947 -1.763 1.00 0.07 H new ATOM 0 HD12 LEU A 28 4.983 -5.203 -2.009 1.00 0.07 H new ATOM 0 HD13 LEU A 28 3.796 -6.158 -1.090 1.00 0.07 H new ATOM 0 HD21 LEU A 28 3.822 -8.589 -2.950 1.00 0.06 H new ATOM 0 HD22 LEU A 28 2.352 -7.823 -2.301 1.00 0.06 H new ATOM 0 HD23 LEU A 28 2.549 -8.025 -4.058 1.00 0.06 H new ATOM 433 N ASP A 29 2.597 -3.340 -5.628 1.00 0.04 N ATOM 434 CA ASP A 29 2.808 -2.964 -7.022 1.00 0.05 C ATOM 435 C ASP A 29 3.398 -1.572 -7.101 1.00 0.03 C ATOM 436 O ASP A 29 4.288 -1.293 -7.905 1.00 0.04 O ATOM 437 CB ASP A 29 1.482 -2.987 -7.772 1.00 0.07 C ATOM 438 CG ASP A 29 1.654 -2.863 -9.273 1.00 0.16 C ATOM 439 OD1 ASP A 29 2.038 -3.865 -9.915 1.00 0.31 O ATOM 440 OD2 ASP A 29 1.415 -1.762 -9.815 1.00 0.29 O ATOM 0 H ASP A 29 1.618 -3.488 -5.385 1.00 0.04 H new ATOM 0 HA ASP A 29 3.497 -3.677 -7.475 1.00 0.05 H new ATOM 0 HB2 ASP A 29 0.958 -3.916 -7.546 1.00 0.07 H new ATOM 0 HB3 ASP A 29 0.853 -2.172 -7.414 1.00 0.07 H new ATOM 445 N GLN A 30 2.879 -0.696 -6.262 1.00 0.03 N ATOM 446 CA GLN A 30 3.364 0.661 -6.163 1.00 0.03 C ATOM 447 C GLN A 30 4.798 0.684 -5.706 1.00 0.03 C ATOM 448 O GLN A 30 5.638 1.345 -6.305 1.00 0.04 O ATOM 449 CB GLN A 30 2.513 1.421 -5.176 1.00 0.03 C ATOM 450 CG GLN A 30 1.034 1.384 -5.499 1.00 0.04 C ATOM 451 CD GLN A 30 0.730 1.830 -6.914 1.00 0.05 C ATOM 452 OE1 GLN A 30 0.506 3.008 -7.175 1.00 0.07 O ATOM 453 NE2 GLN A 30 0.719 0.883 -7.836 1.00 0.06 N ATOM 0 H GLN A 30 2.107 -0.909 -5.630 1.00 0.03 H new ATOM 0 HA GLN A 30 3.306 1.126 -7.147 1.00 0.03 H new ATOM 0 HB2 GLN A 30 2.670 1.008 -4.180 1.00 0.03 H new ATOM 0 HB3 GLN A 30 2.844 2.459 -5.146 1.00 0.03 H new ATOM 0 HG2 GLN A 30 0.661 0.370 -5.355 1.00 0.04 H new ATOM 0 HG3 GLN A 30 0.498 2.024 -4.798 1.00 0.04 H new ATOM 0 HE21 GLN A 30 0.911 -0.084 -7.576 1.00 0.06 H new ATOM 0 HE22 GLN A 30 0.519 1.120 -8.808 1.00 0.06 H new ATOM 462 N ALA A 31 5.064 -0.067 -4.653 1.00 0.02 N ATOM 463 CA ALA A 31 6.402 -0.172 -4.084 1.00 0.03 C ATOM 464 C ALA A 31 7.350 -0.717 -5.120 1.00 0.03 C ATOM 465 O ALA A 31 8.525 -0.363 -5.176 1.00 0.04 O ATOM 466 CB ALA A 31 6.368 -1.084 -2.874 1.00 0.03 C ATOM 0 H ALA A 31 4.361 -0.623 -4.166 1.00 0.02 H new ATOM 0 HA ALA A 31 6.746 0.815 -3.774 1.00 0.03 H new ATOM 0 HB1 ALA A 31 7.369 -1.162 -2.449 1.00 0.03 H new ATOM 0 HB2 ALA A 31 5.688 -0.673 -2.128 1.00 0.03 H new ATOM 0 HB3 ALA A 31 6.023 -2.074 -3.174 1.00 0.03 H new ATOM 472 N ALA A 32 6.798 -1.557 -5.962 1.00 0.03 N ATOM 473 CA ALA A 32 7.523 -2.164 -7.037 1.00 0.04 C ATOM 474 C ALA A 32 7.878 -1.106 -8.055 1.00 0.05 C ATOM 475 O ALA A 32 9.018 -1.014 -8.501 1.00 0.07 O ATOM 476 CB ALA A 32 6.656 -3.248 -7.651 1.00 0.05 C ATOM 0 H ALA A 32 5.819 -1.838 -5.914 1.00 0.03 H new ATOM 0 HA ALA A 32 8.448 -2.614 -6.677 1.00 0.04 H new ATOM 0 HB1 ALA A 32 7.193 -3.722 -8.473 1.00 0.05 H new ATOM 0 HB2 ALA A 32 6.418 -3.996 -6.894 1.00 0.05 H new ATOM 0 HB3 ALA A 32 5.733 -2.806 -8.028 1.00 0.05 H new ATOM 482 N SER A 33 6.904 -0.276 -8.364 1.00 0.05 N ATOM 483 CA SER A 33 7.086 0.805 -9.309 1.00 0.07 C ATOM 484 C SER A 33 8.181 1.752 -8.818 1.00 0.06 C ATOM 485 O SER A 33 8.970 2.275 -9.601 1.00 0.08 O ATOM 486 CB SER A 33 5.760 1.544 -9.460 1.00 0.10 C ATOM 487 OG SER A 33 4.760 0.694 -9.998 1.00 0.69 O ATOM 0 H SER A 33 5.966 -0.332 -7.968 1.00 0.05 H new ATOM 0 HA SER A 33 7.394 0.410 -10.277 1.00 0.07 H new ATOM 0 HB2 SER A 33 5.438 1.921 -8.489 1.00 0.10 H new ATOM 0 HB3 SER A 33 5.894 2.409 -10.109 1.00 0.10 H new ATOM 0 HG SER A 33 4.533 0.001 -9.343 1.00 0.69 H new ATOM 493 N VAL A 34 8.213 1.951 -7.505 1.00 0.04 N ATOM 494 CA VAL A 34 9.206 2.796 -6.867 1.00 0.04 C ATOM 495 C VAL A 34 10.575 2.184 -6.989 1.00 0.05 C ATOM 496 O VAL A 34 11.508 2.764 -7.544 1.00 0.07 O ATOM 497 CB VAL A 34 8.935 2.924 -5.368 1.00 0.03 C ATOM 498 CG1 VAL A 34 9.810 3.992 -4.749 1.00 0.04 C ATOM 499 CG2 VAL A 34 7.491 3.208 -5.106 1.00 0.04 C ATOM 0 H VAL A 34 7.549 1.529 -6.856 1.00 0.04 H new ATOM 0 HA VAL A 34 9.154 3.767 -7.360 1.00 0.04 H new ATOM 0 HB VAL A 34 9.182 1.970 -4.903 1.00 0.03 H new ATOM 0 HG11 VAL A 34 9.598 4.063 -3.682 1.00 0.04 H new ATOM 0 HG12 VAL A 34 10.859 3.732 -4.894 1.00 0.04 H new ATOM 0 HG13 VAL A 34 9.605 4.951 -5.224 1.00 0.04 H new ATOM 0 HG21 VAL A 34 7.326 3.294 -4.032 1.00 0.04 H new ATOM 0 HG22 VAL A 34 7.210 4.142 -5.592 1.00 0.04 H new ATOM 0 HG23 VAL A 34 6.883 2.395 -5.502 1.00 0.04 H new ATOM 509 N LEU A 35 10.662 0.994 -6.439 1.00 0.04 N ATOM 510 CA LEU A 35 11.914 0.307 -6.249 1.00 0.06 C ATOM 511 C LEU A 35 12.622 -0.036 -7.555 1.00 0.08 C ATOM 512 O LEU A 35 13.846 -0.147 -7.587 1.00 0.12 O ATOM 513 CB LEU A 35 11.626 -0.946 -5.453 1.00 0.05 C ATOM 514 CG LEU A 35 11.935 -0.893 -3.960 1.00 0.06 C ATOM 515 CD1 LEU A 35 11.935 0.531 -3.418 1.00 0.06 C ATOM 516 CD2 LEU A 35 10.903 -1.722 -3.242 1.00 0.06 C ATOM 0 H LEU A 35 9.852 0.471 -6.107 1.00 0.04 H new ATOM 0 HA LEU A 35 12.598 0.970 -5.718 1.00 0.06 H new ATOM 0 HB2 LEU A 35 10.571 -1.191 -5.574 1.00 0.05 H new ATOM 0 HB3 LEU A 35 12.196 -1.766 -5.890 1.00 0.05 H new ATOM 0 HG LEU A 35 12.938 -1.288 -3.795 1.00 0.06 H new ATOM 0 HD11 LEU A 35 12.160 0.514 -2.352 1.00 0.06 H new ATOM 0 HD12 LEU A 35 12.691 1.119 -3.939 1.00 0.06 H new ATOM 0 HD13 LEU A 35 10.954 0.980 -3.575 1.00 0.06 H new ATOM 0 HD21 LEU A 35 11.101 -1.701 -2.170 1.00 0.06 H new ATOM 0 HD22 LEU A 35 9.911 -1.315 -3.436 1.00 0.06 H new ATOM 0 HD23 LEU A 35 10.950 -2.751 -3.600 1.00 0.06 H new ATOM 528 N GLY A 36 11.865 -0.215 -8.624 1.00 0.08 N ATOM 529 CA GLY A 36 12.483 -0.534 -9.892 1.00 0.11 C ATOM 530 C GLY A 36 11.921 -1.787 -10.505 1.00 0.13 C ATOM 531 O GLY A 36 12.490 -2.348 -11.440 1.00 0.17 O ATOM 0 H GLY A 36 10.847 -0.147 -8.638 1.00 0.08 H new ATOM 0 HA2 GLY A 36 12.343 0.299 -10.581 1.00 0.11 H new ATOM 0 HA3 GLY A 36 13.557 -0.653 -9.750 1.00 0.11 H new ATOM 535 N TYR A 37 10.804 -2.223 -9.969 1.00 0.11 N ATOM 536 CA TYR A 37 10.224 -3.502 -10.322 1.00 0.14 C ATOM 537 C TYR A 37 9.098 -3.323 -11.323 1.00 0.17 C ATOM 538 O TYR A 37 8.711 -2.197 -11.640 1.00 0.24 O ATOM 539 CB TYR A 37 9.692 -4.170 -9.059 1.00 0.11 C ATOM 540 CG TYR A 37 10.668 -4.177 -7.911 1.00 0.10 C ATOM 541 CD1 TYR A 37 10.208 -4.277 -6.616 1.00 0.09 C ATOM 542 CD2 TYR A 37 12.038 -4.083 -8.118 1.00 0.12 C ATOM 543 CE1 TYR A 37 11.077 -4.291 -5.554 1.00 0.10 C ATOM 544 CE2 TYR A 37 12.920 -4.087 -7.064 1.00 0.13 C ATOM 545 CZ TYR A 37 12.434 -4.194 -5.777 1.00 0.12 C ATOM 546 OH TYR A 37 13.303 -4.212 -4.712 1.00 0.15 O ATOM 0 H TYR A 37 10.270 -1.701 -9.274 1.00 0.11 H new ATOM 0 HA TYR A 37 10.991 -4.127 -10.780 1.00 0.14 H new ATOM 0 HB2 TYR A 37 8.782 -3.658 -8.746 1.00 0.11 H new ATOM 0 HB3 TYR A 37 9.415 -5.198 -9.293 1.00 0.11 H new ATOM 0 HD1 TYR A 37 9.146 -4.346 -6.434 1.00 0.09 H new ATOM 0 HD2 TYR A 37 12.417 -4.005 -9.126 1.00 0.12 H new ATOM 0 HE1 TYR A 37 10.699 -4.378 -4.546 1.00 0.10 H new ATOM 0 HE2 TYR A 37 13.982 -4.007 -7.241 1.00 0.13 H new ATOM 0 HH TYR A 37 14.223 -4.136 -5.040 1.00 0.15 H new ATOM 556 N ALA A 38 8.571 -4.432 -11.812 1.00 0.21 N ATOM 557 CA ALA A 38 7.501 -4.391 -12.795 1.00 0.24 C ATOM 558 C ALA A 38 6.473 -5.482 -12.545 1.00 0.23 C ATOM 559 O ALA A 38 5.445 -5.543 -13.219 1.00 0.26 O ATOM 560 CB ALA A 38 8.072 -4.527 -14.194 1.00 0.33 C ATOM 0 H ALA A 38 8.866 -5.371 -11.545 1.00 0.21 H new ATOM 0 HA ALA A 38 6.999 -3.428 -12.701 1.00 0.24 H new ATOM 0 HB1 ALA A 38 7.262 -4.495 -14.922 1.00 0.33 H new ATOM 0 HB2 ALA A 38 8.765 -3.707 -14.386 1.00 0.33 H new ATOM 0 HB3 ALA A 38 8.600 -5.476 -14.281 1.00 0.33 H new ATOM 566 N SER A 39 6.748 -6.343 -11.579 1.00 0.21 N ATOM 567 CA SER A 39 5.861 -7.450 -11.277 1.00 0.23 C ATOM 568 C SER A 39 5.988 -7.840 -9.805 1.00 0.20 C ATOM 569 O SER A 39 5.718 -8.984 -9.429 1.00 0.25 O ATOM 570 CB SER A 39 6.206 -8.632 -12.192 1.00 0.32 C ATOM 571 OG SER A 39 5.328 -9.731 -11.997 1.00 1.15 O ATOM 0 H SER A 39 7.580 -6.295 -10.991 1.00 0.21 H new ATOM 0 HA SER A 39 4.827 -7.155 -11.455 1.00 0.23 H new ATOM 0 HB2 SER A 39 6.159 -8.311 -13.232 1.00 0.32 H new ATOM 0 HB3 SER A 39 7.231 -8.949 -12.003 1.00 0.32 H new ATOM 0 HG SER A 39 5.149 -9.841 -11.040 1.00 1.15 H new ATOM 577 N THR A 40 6.378 -6.864 -8.978 1.00 0.14 N ATOM 578 CA THR A 40 6.653 -7.080 -7.551 1.00 0.13 C ATOM 579 C THR A 40 7.554 -8.295 -7.344 1.00 0.16 C ATOM 580 O THR A 40 7.391 -9.061 -6.391 1.00 0.22 O ATOM 581 CB THR A 40 5.353 -7.224 -6.723 1.00 0.14 C ATOM 582 OG1 THR A 40 4.555 -8.317 -7.200 1.00 0.18 O ATOM 583 CG2 THR A 40 4.543 -5.941 -6.788 1.00 0.11 C ATOM 0 H THR A 40 6.513 -5.899 -9.279 1.00 0.14 H new ATOM 0 HA THR A 40 7.175 -6.193 -7.191 1.00 0.13 H new ATOM 0 HB THR A 40 5.636 -7.424 -5.690 1.00 0.14 H new ATOM 0 HG1 THR A 40 5.087 -8.867 -7.812 1.00 0.18 H new ATOM 0 HG21 THR A 40 3.631 -6.056 -6.201 1.00 0.11 H new ATOM 0 HG22 THR A 40 5.133 -5.118 -6.385 1.00 0.11 H new ATOM 0 HG23 THR A 40 4.283 -5.727 -7.825 1.00 0.11 H new ATOM 591 N GLU A 41 8.520 -8.433 -8.242 1.00 0.21 N ATOM 592 CA GLU A 41 9.372 -9.611 -8.316 1.00 0.26 C ATOM 593 C GLU A 41 10.146 -9.875 -7.024 1.00 0.25 C ATOM 594 O GLU A 41 10.166 -11.005 -6.535 1.00 0.40 O ATOM 595 CB GLU A 41 10.340 -9.492 -9.501 1.00 0.37 C ATOM 596 CG GLU A 41 11.001 -8.128 -9.640 1.00 0.47 C ATOM 597 CD GLU A 41 10.259 -7.227 -10.609 1.00 1.06 C ATOM 598 OE1 GLU A 41 9.138 -6.790 -10.281 1.00 1.37 O ATOM 599 OE2 GLU A 41 10.800 -6.935 -11.695 1.00 1.58 O ATOM 0 H GLU A 41 8.736 -7.725 -8.944 1.00 0.21 H new ATOM 0 HA GLU A 41 8.712 -10.466 -8.464 1.00 0.26 H new ATOM 0 HB2 GLU A 41 11.117 -10.249 -9.397 1.00 0.37 H new ATOM 0 HB3 GLU A 41 9.798 -9.715 -10.420 1.00 0.37 H new ATOM 0 HG2 GLU A 41 11.047 -7.647 -8.663 1.00 0.47 H new ATOM 0 HG3 GLU A 41 12.028 -8.257 -9.981 1.00 0.47 H new ATOM 606 N SER A 42 10.769 -8.850 -6.463 1.00 0.27 N ATOM 607 CA SER A 42 11.622 -9.044 -5.300 1.00 0.32 C ATOM 608 C SER A 42 11.072 -8.335 -4.073 1.00 0.28 C ATOM 609 O SER A 42 11.824 -7.848 -3.232 1.00 0.41 O ATOM 610 CB SER A 42 13.035 -8.554 -5.609 1.00 0.45 C ATOM 611 OG SER A 42 13.009 -7.236 -6.137 1.00 1.23 O ATOM 0 H SER A 42 10.702 -7.886 -6.789 1.00 0.27 H new ATOM 0 HA SER A 42 11.648 -10.110 -5.075 1.00 0.32 H new ATOM 0 HB2 SER A 42 13.638 -8.575 -4.701 1.00 0.45 H new ATOM 0 HB3 SER A 42 13.510 -9.227 -6.323 1.00 0.45 H new ATOM 0 HG SER A 42 12.690 -6.615 -5.450 1.00 1.23 H new ATOM 617 N LEU A 43 9.760 -8.270 -3.980 1.00 0.16 N ATOM 618 CA LEU A 43 9.121 -7.670 -2.831 1.00 0.12 C ATOM 619 C LEU A 43 8.651 -8.712 -1.842 1.00 0.13 C ATOM 620 O LEU A 43 8.592 -9.905 -2.148 1.00 0.19 O ATOM 621 CB LEU A 43 7.943 -6.832 -3.279 1.00 0.09 C ATOM 622 CG LEU A 43 8.327 -5.529 -3.949 1.00 0.08 C ATOM 623 CD1 LEU A 43 7.119 -4.890 -4.572 1.00 0.08 C ATOM 624 CD2 LEU A 43 8.957 -4.594 -2.942 1.00 0.10 C ATOM 0 H LEU A 43 9.117 -8.626 -4.687 1.00 0.16 H new ATOM 0 HA LEU A 43 9.859 -7.042 -2.333 1.00 0.12 H new ATOM 0 HB2 LEU A 43 7.337 -7.418 -3.970 1.00 0.09 H new ATOM 0 HB3 LEU A 43 7.318 -6.612 -2.414 1.00 0.09 H new ATOM 0 HG LEU A 43 9.053 -5.737 -4.735 1.00 0.08 H new ATOM 0 HD11 LEU A 43 7.408 -3.954 -5.050 1.00 0.08 H new ATOM 0 HD12 LEU A 43 6.695 -5.563 -5.318 1.00 0.08 H new ATOM 0 HD13 LEU A 43 6.375 -4.689 -3.801 1.00 0.08 H new ATOM 0 HD21 LEU A 43 9.230 -3.660 -3.433 1.00 0.10 H new ATOM 0 HD22 LEU A 43 8.246 -4.389 -2.142 1.00 0.10 H new ATOM 0 HD23 LEU A 43 9.850 -5.058 -2.524 1.00 0.10 H new ATOM 636 N ASP A 44 8.304 -8.241 -0.664 1.00 0.10 N ATOM 637 CA ASP A 44 7.780 -9.092 0.380 1.00 0.12 C ATOM 638 C ASP A 44 6.670 -8.356 1.094 1.00 0.12 C ATOM 639 O ASP A 44 6.775 -7.155 1.333 1.00 0.19 O ATOM 640 CB ASP A 44 8.868 -9.446 1.389 1.00 0.14 C ATOM 641 CG ASP A 44 8.650 -10.805 2.014 1.00 0.19 C ATOM 642 OD1 ASP A 44 9.247 -11.789 1.535 1.00 0.35 O ATOM 643 OD2 ASP A 44 7.885 -10.900 2.997 1.00 0.29 O ATOM 0 H ASP A 44 8.377 -7.257 -0.404 1.00 0.10 H new ATOM 0 HA ASP A 44 7.408 -10.013 -0.069 1.00 0.12 H new ATOM 0 HB2 ASP A 44 9.839 -9.428 0.894 1.00 0.14 H new ATOM 0 HB3 ASP A 44 8.895 -8.688 2.172 1.00 0.14 H new ATOM 648 N THR A 45 5.606 -9.056 1.423 1.00 0.09 N ATOM 649 CA THR A 45 4.522 -8.446 2.160 1.00 0.08 C ATOM 650 C THR A 45 4.693 -8.692 3.648 1.00 0.08 C ATOM 651 O THR A 45 3.964 -8.143 4.468 1.00 0.11 O ATOM 652 CB THR A 45 3.157 -8.975 1.693 1.00 0.09 C ATOM 653 OG1 THR A 45 3.214 -10.395 1.492 1.00 0.15 O ATOM 654 CG2 THR A 45 2.723 -8.299 0.410 1.00 0.09 C ATOM 0 H THR A 45 5.469 -10.040 1.194 1.00 0.09 H new ATOM 0 HA THR A 45 4.552 -7.374 1.967 1.00 0.08 H new ATOM 0 HB THR A 45 2.427 -8.749 2.471 1.00 0.09 H new ATOM 0 HG1 THR A 45 3.570 -10.825 2.297 1.00 0.15 H new ATOM 0 HG21 THR A 45 1.754 -8.692 0.102 1.00 0.09 H new ATOM 0 HG22 THR A 45 2.644 -7.224 0.574 1.00 0.09 H new ATOM 0 HG23 THR A 45 3.458 -8.494 -0.371 1.00 0.09 H new ATOM 662 N HIS A 46 5.678 -9.512 3.991 1.00 0.07 N ATOM 663 CA HIS A 46 5.941 -9.849 5.379 1.00 0.08 C ATOM 664 C HIS A 46 7.201 -9.137 5.863 1.00 0.08 C ATOM 665 O HIS A 46 7.575 -9.241 7.031 1.00 0.12 O ATOM 666 CB HIS A 46 6.110 -11.361 5.553 1.00 0.12 C ATOM 667 CG HIS A 46 4.922 -12.178 5.145 1.00 0.18 C ATOM 668 ND1 HIS A 46 4.296 -12.294 3.954 1.00 0.27 N flip ATOM 669 CD2 HIS A 46 4.271 -13.039 6.000 1.00 0.25 C flip ATOM 670 CE1 HIS A 46 3.294 -13.220 4.102 1.00 0.34 C flip ATOM 671 NE2 HIS A 46 3.301 -13.652 5.349 1.00 0.33 N flip ATOM 0 H HIS A 46 6.308 -9.956 3.323 1.00 0.07 H new ATOM 0 HA HIS A 46 5.087 -9.522 5.973 1.00 0.08 H new ATOM 0 HB2 HIS A 46 6.973 -11.685 4.971 1.00 0.12 H new ATOM 0 HB3 HIS A 46 6.334 -11.569 6.599 1.00 0.12 H new ATOM 0 HD2 HIS A 46 4.516 -13.189 7.041 1.00 0.25 H new ATOM 0 HE1 HIS A 46 2.613 -13.541 3.327 1.00 0.34 H new ATOM 0 HE2 HIS A 46 2.663 -14.344 5.743 1.00 0.33 H new ATOM 680 N GLU A 47 7.852 -8.410 4.960 1.00 0.08 N ATOM 681 CA GLU A 47 9.059 -7.674 5.304 1.00 0.08 C ATOM 682 C GLU A 47 8.779 -6.183 5.155 1.00 0.07 C ATOM 683 O GLU A 47 7.969 -5.774 4.317 1.00 0.07 O ATOM 684 CB GLU A 47 10.247 -8.129 4.438 1.00 0.10 C ATOM 685 CG GLU A 47 10.630 -7.169 3.326 1.00 0.12 C ATOM 686 CD GLU A 47 11.704 -7.725 2.401 1.00 0.33 C ATOM 687 OE1 GLU A 47 12.466 -6.929 1.812 1.00 0.55 O ATOM 688 OE2 GLU A 47 11.800 -8.960 2.266 1.00 0.57 O ATOM 0 H GLU A 47 7.563 -8.316 3.986 1.00 0.08 H new ATOM 0 HA GLU A 47 9.337 -7.878 6.338 1.00 0.08 H new ATOM 0 HB2 GLU A 47 11.112 -8.279 5.083 1.00 0.10 H new ATOM 0 HB3 GLU A 47 10.007 -9.096 3.997 1.00 0.10 H new ATOM 0 HG2 GLU A 47 9.743 -6.929 2.740 1.00 0.12 H new ATOM 0 HG3 GLU A 47 10.984 -6.236 3.765 1.00 0.12 H new ATOM 695 N SER A 48 9.426 -5.385 5.982 1.00 0.07 N ATOM 696 CA SER A 48 9.098 -3.975 6.096 1.00 0.07 C ATOM 697 C SER A 48 9.784 -3.173 4.999 1.00 0.06 C ATOM 698 O SER A 48 10.886 -3.510 4.580 1.00 0.09 O ATOM 699 CB SER A 48 9.529 -3.459 7.468 1.00 0.11 C ATOM 700 OG SER A 48 9.330 -4.443 8.474 1.00 0.54 O ATOM 0 H SER A 48 10.187 -5.691 6.589 1.00 0.07 H new ATOM 0 HA SER A 48 8.020 -3.855 5.985 1.00 0.07 H new ATOM 0 HB2 SER A 48 10.581 -3.174 7.438 1.00 0.11 H new ATOM 0 HB3 SER A 48 8.962 -2.562 7.716 1.00 0.11 H new ATOM 0 HG SER A 48 9.616 -4.087 9.341 1.00 0.54 H new ATOM 706 N PHE A 49 9.117 -2.102 4.552 1.00 0.05 N ATOM 707 CA PHE A 49 9.617 -1.240 3.469 1.00 0.05 C ATOM 708 C PHE A 49 11.022 -0.740 3.746 1.00 0.06 C ATOM 709 O PHE A 49 11.756 -0.393 2.823 1.00 0.06 O ATOM 710 CB PHE A 49 8.697 -0.044 3.257 1.00 0.05 C ATOM 711 CG PHE A 49 7.309 -0.415 2.842 1.00 0.03 C ATOM 712 CD1 PHE A 49 6.978 -0.477 1.505 1.00 0.04 C ATOM 713 CD2 PHE A 49 6.342 -0.720 3.784 1.00 0.04 C ATOM 714 CE1 PHE A 49 5.718 -0.838 1.110 1.00 0.05 C ATOM 715 CE2 PHE A 49 5.069 -1.078 3.390 1.00 0.05 C ATOM 716 CZ PHE A 49 4.724 -1.058 2.099 1.00 0.04 C ATOM 0 H PHE A 49 8.216 -1.807 4.929 1.00 0.05 H new ATOM 0 HA PHE A 49 9.637 -1.852 2.567 1.00 0.05 H new ATOM 0 HB2 PHE A 49 8.648 0.533 4.181 1.00 0.05 H new ATOM 0 HB3 PHE A 49 9.131 0.606 2.498 1.00 0.05 H new ATOM 0 HD1 PHE A 49 7.722 -0.238 0.760 1.00 0.04 H new ATOM 0 HD2 PHE A 49 6.586 -0.677 4.835 1.00 0.04 H new ATOM 0 HE1 PHE A 49 5.484 -0.954 0.062 1.00 0.05 H new ATOM 0 HE2 PHE A 49 4.344 -1.377 4.132 1.00 0.05 H new ATOM 0 HZ PHE A 49 3.694 -1.208 1.810 1.00 0.04 H new ATOM 726 N LYS A 50 11.357 -0.649 5.019 1.00 0.07 N ATOM 727 CA LYS A 50 12.717 -0.393 5.444 1.00 0.09 C ATOM 728 C LYS A 50 13.679 -1.323 4.718 1.00 0.09 C ATOM 729 O LYS A 50 14.667 -0.887 4.127 1.00 0.13 O ATOM 730 CB LYS A 50 12.806 -0.634 6.942 1.00 0.14 C ATOM 731 CG LYS A 50 13.972 0.058 7.618 1.00 1.25 C ATOM 732 CD LYS A 50 13.760 1.560 7.736 1.00 2.09 C ATOM 733 CE LYS A 50 12.635 1.898 8.706 1.00 2.22 C ATOM 734 NZ LYS A 50 12.886 1.348 10.067 1.00 2.98 N ATOM 0 H LYS A 50 10.693 -0.751 5.786 1.00 0.07 H new ATOM 0 HA LYS A 50 12.988 0.637 5.210 1.00 0.09 H new ATOM 0 HB2 LYS A 50 11.880 -0.298 7.408 1.00 0.14 H new ATOM 0 HB3 LYS A 50 12.882 -1.706 7.122 1.00 0.14 H new ATOM 0 HG2 LYS A 50 14.117 -0.366 8.612 1.00 1.25 H new ATOM 0 HG3 LYS A 50 14.884 -0.135 7.053 1.00 1.25 H new ATOM 0 HD2 LYS A 50 14.683 2.032 8.072 1.00 2.09 H new ATOM 0 HD3 LYS A 50 13.529 1.973 6.754 1.00 2.09 H new ATOM 0 HE2 LYS A 50 12.523 2.980 8.768 1.00 2.22 H new ATOM 0 HE3 LYS A 50 11.695 1.501 8.323 1.00 2.22 H new ATOM 0 HZ1 LYS A 50 12.257 1.814 10.751 1.00 2.98 H new ATOM 0 HZ2 LYS A 50 12.700 0.325 10.068 1.00 2.98 H new ATOM 0 HZ3 LYS A 50 13.876 1.520 10.334 1.00 2.98 H new ATOM 748 N ASP A 51 13.349 -2.601 4.752 1.00 0.10 N ATOM 749 CA ASP A 51 14.147 -3.643 4.117 1.00 0.12 C ATOM 750 C ASP A 51 13.968 -3.626 2.595 1.00 0.12 C ATOM 751 O ASP A 51 14.815 -4.123 1.854 1.00 0.20 O ATOM 752 CB ASP A 51 13.745 -5.003 4.694 1.00 0.18 C ATOM 753 CG ASP A 51 14.769 -6.091 4.440 1.00 0.26 C ATOM 754 OD1 ASP A 51 14.480 -7.272 4.721 1.00 0.45 O ATOM 755 OD2 ASP A 51 15.859 -5.775 3.918 1.00 0.58 O ATOM 0 H ASP A 51 12.515 -2.951 5.223 1.00 0.10 H new ATOM 0 HA ASP A 51 15.201 -3.458 4.323 1.00 0.12 H new ATOM 0 HB2 ASP A 51 13.592 -4.902 5.768 1.00 0.18 H new ATOM 0 HB3 ASP A 51 12.791 -5.305 4.263 1.00 0.18 H new ATOM 760 N LEU A 52 12.869 -3.031 2.137 1.00 0.08 N ATOM 761 CA LEU A 52 12.601 -2.877 0.709 1.00 0.07 C ATOM 762 C LEU A 52 13.467 -1.771 0.133 1.00 0.08 C ATOM 763 O LEU A 52 13.672 -1.684 -1.078 1.00 0.11 O ATOM 764 CB LEU A 52 11.121 -2.555 0.473 1.00 0.06 C ATOM 765 CG LEU A 52 10.157 -3.747 0.498 1.00 0.07 C ATOM 766 CD1 LEU A 52 10.211 -4.459 1.817 1.00 0.09 C ATOM 767 CD2 LEU A 52 8.736 -3.305 0.246 1.00 0.08 C ATOM 0 H LEU A 52 12.143 -2.644 2.741 1.00 0.08 H new ATOM 0 HA LEU A 52 12.839 -3.816 0.209 1.00 0.07 H new ATOM 0 HB2 LEU A 52 10.801 -1.840 1.230 1.00 0.06 H new ATOM 0 HB3 LEU A 52 11.028 -2.059 -0.493 1.00 0.06 H new ATOM 0 HG LEU A 52 10.472 -4.425 -0.295 1.00 0.07 H new ATOM 0 HD11 LEU A 52 9.517 -5.300 1.805 1.00 0.09 H new ATOM 0 HD12 LEU A 52 11.223 -4.826 1.991 1.00 0.09 H new ATOM 0 HD13 LEU A 52 9.933 -3.770 2.614 1.00 0.09 H new ATOM 0 HD21 LEU A 52 8.076 -4.172 0.270 1.00 0.08 H new ATOM 0 HD22 LEU A 52 8.433 -2.597 1.017 1.00 0.08 H new ATOM 0 HD23 LEU A 52 8.672 -2.827 -0.731 1.00 0.08 H new ATOM 779 N GLY A 53 13.974 -0.928 1.017 1.00 0.06 N ATOM 780 CA GLY A 53 14.872 0.119 0.605 1.00 0.06 C ATOM 781 C GLY A 53 14.244 1.494 0.631 1.00 0.07 C ATOM 782 O GLY A 53 14.810 2.440 0.082 1.00 0.12 O ATOM 0 H GLY A 53 13.776 -0.954 2.017 1.00 0.06 H new ATOM 0 HA2 GLY A 53 15.746 0.115 1.256 1.00 0.06 H new ATOM 0 HA3 GLY A 53 15.225 -0.092 -0.404 1.00 0.06 H new ATOM 786 N PHE A 54 13.074 1.625 1.248 1.00 0.05 N ATOM 787 CA PHE A 54 12.416 2.920 1.321 1.00 0.05 C ATOM 788 C PHE A 54 13.054 3.842 2.359 1.00 0.07 C ATOM 789 O PHE A 54 13.722 3.392 3.297 1.00 0.12 O ATOM 790 CB PHE A 54 10.921 2.747 1.577 1.00 0.04 C ATOM 791 CG PHE A 54 10.219 2.146 0.404 1.00 0.04 C ATOM 792 CD1 PHE A 54 9.641 2.949 -0.557 1.00 0.04 C ATOM 793 CD2 PHE A 54 10.115 0.776 0.281 1.00 0.05 C ATOM 794 CE1 PHE A 54 8.968 2.399 -1.622 1.00 0.06 C ATOM 795 CE2 PHE A 54 9.451 0.213 -0.782 1.00 0.06 C ATOM 796 CZ PHE A 54 8.968 1.037 -1.804 1.00 0.04 C ATOM 0 H PHE A 54 12.570 0.861 1.698 1.00 0.05 H new ATOM 0 HA PHE A 54 12.549 3.406 0.354 1.00 0.05 H new ATOM 0 HB2 PHE A 54 10.774 2.113 2.451 1.00 0.04 H new ATOM 0 HB3 PHE A 54 10.478 3.716 1.807 1.00 0.04 H new ATOM 0 HD1 PHE A 54 9.718 4.023 -0.472 1.00 0.04 H new ATOM 0 HD2 PHE A 54 10.561 0.138 1.030 1.00 0.05 H new ATOM 0 HE1 PHE A 54 8.440 3.037 -2.315 1.00 0.06 H new ATOM 0 HE2 PHE A 54 9.303 -0.856 -0.828 1.00 0.06 H new ATOM 0 HZ PHE A 54 8.600 0.608 -2.724 1.00 0.04 H new ATOM 806 N ASP A 55 12.821 5.139 2.174 1.00 0.08 N ATOM 807 CA ASP A 55 13.417 6.188 2.999 1.00 0.12 C ATOM 808 C ASP A 55 12.593 7.461 2.829 1.00 0.09 C ATOM 809 O ASP A 55 11.492 7.401 2.286 1.00 0.08 O ATOM 810 CB ASP A 55 14.865 6.443 2.565 1.00 0.22 C ATOM 811 CG ASP A 55 15.696 7.143 3.626 1.00 0.76 C ATOM 812 OD1 ASP A 55 16.295 6.453 4.480 1.00 1.08 O ATOM 813 OD2 ASP A 55 15.745 8.389 3.616 1.00 1.05 O ATOM 0 H ASP A 55 12.208 5.495 1.441 1.00 0.08 H new ATOM 0 HA ASP A 55 13.421 5.880 4.044 1.00 0.12 H new ATOM 0 HB2 ASP A 55 15.335 5.492 2.315 1.00 0.22 H new ATOM 0 HB3 ASP A 55 14.864 7.047 1.657 1.00 0.22 H new ATOM 818 N SER A 56 13.129 8.607 3.232 1.00 0.12 N ATOM 819 CA SER A 56 12.426 9.881 3.087 1.00 0.13 C ATOM 820 C SER A 56 12.513 10.392 1.640 1.00 0.12 C ATOM 821 O SER A 56 12.655 11.585 1.388 1.00 0.14 O ATOM 822 CB SER A 56 13.003 10.910 4.060 1.00 0.18 C ATOM 823 OG SER A 56 12.989 10.413 5.392 1.00 1.18 O ATOM 0 H SER A 56 14.050 8.683 3.663 1.00 0.12 H new ATOM 0 HA SER A 56 11.373 9.727 3.324 1.00 0.13 H new ATOM 0 HB2 SER A 56 14.024 11.157 3.771 1.00 0.18 H new ATOM 0 HB3 SER A 56 12.424 11.832 4.006 1.00 0.18 H new ATOM 0 HG SER A 56 13.364 11.087 5.997 1.00 1.18 H new ATOM 829 N LEU A 57 12.395 9.455 0.709 1.00 0.11 N ATOM 830 CA LEU A 57 12.442 9.714 -0.719 1.00 0.11 C ATOM 831 C LEU A 57 11.467 8.793 -1.439 1.00 0.08 C ATOM 832 O LEU A 57 10.442 9.224 -1.964 1.00 0.08 O ATOM 833 CB LEU A 57 13.841 9.421 -1.226 1.00 0.14 C ATOM 834 CG LEU A 57 14.949 10.179 -0.516 1.00 0.19 C ATOM 835 CD1 LEU A 57 16.305 9.606 -0.882 1.00 0.24 C ATOM 836 CD2 LEU A 57 14.879 11.655 -0.856 1.00 0.21 C ATOM 0 H LEU A 57 12.261 8.469 0.934 1.00 0.11 H new ATOM 0 HA LEU A 57 12.176 10.754 -0.907 1.00 0.11 H new ATOM 0 HB2 LEU A 57 14.031 8.352 -1.128 1.00 0.14 H new ATOM 0 HB3 LEU A 57 13.883 9.656 -2.290 1.00 0.14 H new ATOM 0 HG LEU A 57 14.813 10.068 0.560 1.00 0.19 H new ATOM 0 HD11 LEU A 57 17.087 10.162 -0.364 1.00 0.24 H new ATOM 0 HD12 LEU A 57 16.349 8.558 -0.587 1.00 0.24 H new ATOM 0 HD13 LEU A 57 16.455 9.686 -1.959 1.00 0.24 H new ATOM 0 HD21 LEU A 57 15.679 12.186 -0.340 1.00 0.21 H new ATOM 0 HD22 LEU A 57 14.992 11.786 -1.932 1.00 0.21 H new ATOM 0 HD23 LEU A 57 13.916 12.056 -0.541 1.00 0.21 H new ATOM 848 N THR A 58 11.797 7.511 -1.427 1.00 0.06 N ATOM 849 CA THR A 58 11.014 6.495 -2.105 1.00 0.05 C ATOM 850 C THR A 58 9.672 6.279 -1.429 1.00 0.04 C ATOM 851 O THR A 58 8.655 6.099 -2.095 1.00 0.04 O ATOM 852 CB THR A 58 11.782 5.170 -2.133 1.00 0.05 C ATOM 853 OG1 THR A 58 12.430 4.974 -0.870 1.00 0.07 O ATOM 854 CG2 THR A 58 12.806 5.161 -3.249 1.00 0.07 C ATOM 0 H THR A 58 12.619 7.147 -0.945 1.00 0.06 H new ATOM 0 HA THR A 58 10.835 6.844 -3.122 1.00 0.05 H new ATOM 0 HB THR A 58 11.078 4.358 -2.316 1.00 0.05 H new ATOM 0 HG1 THR A 58 13.372 4.749 -1.017 1.00 0.07 H new ATOM 0 HG21 THR A 58 13.338 4.209 -3.247 1.00 0.07 H new ATOM 0 HG22 THR A 58 12.302 5.293 -4.206 1.00 0.07 H new ATOM 0 HG23 THR A 58 13.516 5.974 -3.098 1.00 0.07 H new ATOM 862 N ALA A 59 9.675 6.288 -0.102 1.00 0.04 N ATOM 863 CA ALA A 59 8.449 6.168 0.657 1.00 0.04 C ATOM 864 C ALA A 59 7.480 7.261 0.264 1.00 0.04 C ATOM 865 O ALA A 59 6.275 7.070 0.273 1.00 0.05 O ATOM 866 CB ALA A 59 8.736 6.259 2.148 1.00 0.04 C ATOM 0 H ALA A 59 10.517 6.378 0.466 1.00 0.04 H new ATOM 0 HA ALA A 59 8.005 5.197 0.437 1.00 0.04 H new ATOM 0 HB1 ALA A 59 7.803 6.167 2.704 1.00 0.04 H new ATOM 0 HB2 ALA A 59 9.412 5.455 2.438 1.00 0.04 H new ATOM 0 HB3 ALA A 59 9.198 7.220 2.372 1.00 0.04 H new ATOM 872 N LEU A 60 8.039 8.405 -0.078 1.00 0.05 N ATOM 873 CA LEU A 60 7.266 9.572 -0.447 1.00 0.07 C ATOM 874 C LEU A 60 6.548 9.354 -1.765 1.00 0.06 C ATOM 875 O LEU A 60 5.349 9.618 -1.865 1.00 0.07 O ATOM 876 CB LEU A 60 8.179 10.797 -0.532 1.00 0.09 C ATOM 877 CG LEU A 60 8.698 11.344 0.810 1.00 0.13 C ATOM 878 CD1 LEU A 60 7.568 11.913 1.629 1.00 0.46 C ATOM 879 CD2 LEU A 60 9.393 10.271 1.621 1.00 0.36 C ATOM 0 H LEU A 60 9.048 8.551 -0.108 1.00 0.05 H new ATOM 0 HA LEU A 60 6.512 9.743 0.321 1.00 0.07 H new ATOM 0 HB2 LEU A 60 9.037 10.544 -1.155 1.00 0.09 H new ATOM 0 HB3 LEU A 60 7.638 11.594 -1.042 1.00 0.09 H new ATOM 0 HG LEU A 60 9.416 12.129 0.573 1.00 0.13 H new ATOM 0 HD11 LEU A 60 7.958 12.294 2.573 1.00 0.46 H new ATOM 0 HD12 LEU A 60 7.093 12.725 1.079 1.00 0.46 H new ATOM 0 HD13 LEU A 60 6.834 11.132 1.828 1.00 0.46 H new ATOM 0 HD21 LEU A 60 9.745 10.696 2.561 1.00 0.36 H new ATOM 0 HD22 LEU A 60 8.693 9.461 1.828 1.00 0.36 H new ATOM 0 HD23 LEU A 60 10.242 9.882 1.058 1.00 0.36 H new ATOM 891 N GLU A 61 7.264 8.856 -2.770 1.00 0.05 N ATOM 892 CA GLU A 61 6.635 8.579 -4.053 1.00 0.05 C ATOM 893 C GLU A 61 5.762 7.341 -3.963 1.00 0.05 C ATOM 894 O GLU A 61 4.771 7.227 -4.669 1.00 0.06 O ATOM 895 CB GLU A 61 7.656 8.425 -5.180 1.00 0.07 C ATOM 896 CG GLU A 61 8.869 7.594 -4.824 1.00 0.11 C ATOM 897 CD GLU A 61 9.792 7.401 -6.012 1.00 0.25 C ATOM 898 OE1 GLU A 61 9.371 6.756 -6.999 1.00 0.37 O ATOM 899 OE2 GLU A 61 10.938 7.894 -5.968 1.00 0.44 O ATOM 0 H GLU A 61 8.260 8.640 -2.722 1.00 0.05 H new ATOM 0 HA GLU A 61 6.012 9.441 -4.294 1.00 0.05 H new ATOM 0 HB2 GLU A 61 7.162 7.973 -6.040 1.00 0.07 H new ATOM 0 HB3 GLU A 61 7.989 9.416 -5.488 1.00 0.07 H new ATOM 0 HG2 GLU A 61 9.416 8.078 -4.015 1.00 0.11 H new ATOM 0 HG3 GLU A 61 8.546 6.621 -4.453 1.00 0.11 H new ATOM 906 N LEU A 62 6.127 6.412 -3.093 1.00 0.04 N ATOM 907 CA LEU A 62 5.280 5.259 -2.824 1.00 0.03 C ATOM 908 C LEU A 62 3.993 5.699 -2.165 1.00 0.04 C ATOM 909 O LEU A 62 2.908 5.269 -2.539 1.00 0.05 O ATOM 910 CB LEU A 62 5.957 4.275 -1.900 1.00 0.03 C ATOM 911 CG LEU A 62 5.052 3.135 -1.465 1.00 0.03 C ATOM 912 CD1 LEU A 62 4.551 2.373 -2.668 1.00 0.03 C ATOM 913 CD2 LEU A 62 5.785 2.229 -0.520 1.00 0.04 C ATOM 0 H LEU A 62 6.999 6.433 -2.564 1.00 0.04 H new ATOM 0 HA LEU A 62 5.082 4.780 -3.783 1.00 0.03 H new ATOM 0 HB2 LEU A 62 6.834 3.863 -2.400 1.00 0.03 H new ATOM 0 HB3 LEU A 62 6.313 4.804 -1.016 1.00 0.03 H new ATOM 0 HG LEU A 62 4.188 3.547 -0.944 1.00 0.03 H new ATOM 0 HD11 LEU A 62 3.904 1.559 -2.340 1.00 0.03 H new ATOM 0 HD12 LEU A 62 3.989 3.045 -3.316 1.00 0.03 H new ATOM 0 HD13 LEU A 62 5.398 1.963 -3.218 1.00 0.03 H new ATOM 0 HD21 LEU A 62 5.128 1.415 -0.214 1.00 0.04 H new ATOM 0 HD22 LEU A 62 6.664 1.819 -1.017 1.00 0.04 H new ATOM 0 HD23 LEU A 62 6.096 2.794 0.358 1.00 0.04 H new ATOM 925 N ARG A 63 4.138 6.550 -1.170 1.00 0.05 N ATOM 926 CA ARG A 63 3.013 7.122 -0.479 1.00 0.06 C ATOM 927 C ARG A 63 2.139 7.800 -1.509 1.00 0.06 C ATOM 928 O ARG A 63 0.930 7.599 -1.553 1.00 0.08 O ATOM 929 CB ARG A 63 3.523 8.132 0.542 1.00 0.10 C ATOM 930 CG ARG A 63 2.469 9.111 1.019 1.00 0.15 C ATOM 931 CD ARG A 63 3.101 10.389 1.542 1.00 0.43 C ATOM 932 NE ARG A 63 3.937 11.046 0.534 1.00 0.21 N ATOM 933 CZ ARG A 63 4.167 12.357 0.501 1.00 0.52 C ATOM 934 NH1 ARG A 63 3.644 13.151 1.424 1.00 0.74 N ATOM 935 NH2 ARG A 63 4.917 12.875 -0.458 1.00 0.76 N ATOM 0 H ARG A 63 5.044 6.862 -0.821 1.00 0.05 H new ATOM 0 HA ARG A 63 2.438 6.359 0.046 1.00 0.06 H new ATOM 0 HB2 ARG A 63 3.921 7.594 1.403 1.00 0.10 H new ATOM 0 HB3 ARG A 63 4.351 8.690 0.104 1.00 0.10 H new ATOM 0 HG2 ARG A 63 1.791 9.347 0.199 1.00 0.15 H new ATOM 0 HG3 ARG A 63 1.871 8.650 1.805 1.00 0.15 H new ATOM 0 HD2 ARG A 63 2.317 11.074 1.864 1.00 0.43 H new ATOM 0 HD3 ARG A 63 3.705 10.161 2.420 1.00 0.43 H new ATOM 0 HE ARG A 63 4.368 10.465 -0.185 1.00 0.21 H new ATOM 0 HH11 ARG A 63 3.062 12.758 2.164 1.00 0.74 H new ATOM 0 HH12 ARG A 63 3.823 14.155 1.394 1.00 0.74 H new ATOM 0 HH21 ARG A 63 5.320 12.270 -1.173 1.00 0.76 H new ATOM 0 HH22 ARG A 63 5.092 13.880 -0.482 1.00 0.76 H new ATOM 949 N ASP A 64 2.804 8.558 -2.375 1.00 0.06 N ATOM 950 CA ASP A 64 2.163 9.215 -3.497 1.00 0.07 C ATOM 951 C ASP A 64 1.410 8.197 -4.339 1.00 0.06 C ATOM 952 O ASP A 64 0.264 8.420 -4.730 1.00 0.07 O ATOM 953 CB ASP A 64 3.210 9.913 -4.356 1.00 0.09 C ATOM 954 CG ASP A 64 2.604 10.895 -5.344 1.00 0.19 C ATOM 955 OD1 ASP A 64 1.963 10.454 -6.323 1.00 0.32 O ATOM 956 OD2 ASP A 64 2.772 12.119 -5.149 1.00 0.39 O ATOM 0 H ASP A 64 3.807 8.731 -2.314 1.00 0.06 H new ATOM 0 HA ASP A 64 1.458 9.954 -3.115 1.00 0.07 H new ATOM 0 HB2 ASP A 64 3.910 10.442 -3.709 1.00 0.09 H new ATOM 0 HB3 ASP A 64 3.784 9.164 -4.901 1.00 0.09 H new ATOM 961 N HIS A 65 2.060 7.061 -4.580 1.00 0.05 N ATOM 962 CA HIS A 65 1.478 5.986 -5.357 1.00 0.05 C ATOM 963 C HIS A 65 0.220 5.456 -4.699 1.00 0.05 C ATOM 964 O HIS A 65 -0.772 5.246 -5.368 1.00 0.06 O ATOM 965 CB HIS A 65 2.464 4.844 -5.526 1.00 0.04 C ATOM 966 CG HIS A 65 3.650 5.144 -6.385 1.00 0.04 C ATOM 967 ND1 HIS A 65 4.881 4.618 -6.346 1.00 0.06 N flip ATOM 968 CD2 HIS A 65 3.672 6.076 -7.402 1.00 0.05 C flip ATOM 969 CE1 HIS A 65 5.629 5.223 -7.315 1.00 0.06 C flip ATOM 970 NE2 HIS A 65 4.880 6.100 -7.940 1.00 0.05 N flip ATOM 0 H HIS A 65 3.002 6.867 -4.240 1.00 0.05 H new ATOM 0 HA HIS A 65 1.226 6.396 -6.335 1.00 0.05 H new ATOM 0 HB2 HIS A 65 2.818 4.543 -4.540 1.00 0.04 H new ATOM 0 HB3 HIS A 65 1.936 3.990 -5.950 1.00 0.04 H new ATOM 0 HD2 HIS A 65 2.837 6.688 -7.709 1.00 0.05 H new ATOM 0 HE1 HIS A 65 6.666 5.014 -7.531 1.00 0.06 H new ATOM 0 HE2 HIS A 65 5.178 6.699 -8.710 1.00 0.05 H new ATOM 979 N LEU A 66 0.257 5.255 -3.383 1.00 0.04 N ATOM 980 CA LEU A 66 -0.872 4.663 -2.674 1.00 0.04 C ATOM 981 C LEU A 66 -2.078 5.583 -2.700 1.00 0.05 C ATOM 982 O LEU A 66 -3.201 5.142 -2.872 1.00 0.06 O ATOM 983 CB LEU A 66 -0.495 4.371 -1.227 1.00 0.05 C ATOM 984 CG LEU A 66 0.242 3.050 -0.968 1.00 0.18 C ATOM 985 CD1 LEU A 66 1.166 2.688 -2.111 1.00 0.44 C ATOM 986 CD2 LEU A 66 1.040 3.161 0.309 1.00 0.38 C ATOM 0 H LEU A 66 1.052 5.492 -2.790 1.00 0.04 H new ATOM 0 HA LEU A 66 -1.129 3.733 -3.180 1.00 0.04 H new ATOM 0 HB2 LEU A 66 0.130 5.188 -0.865 1.00 0.05 H new ATOM 0 HB3 LEU A 66 -1.406 4.377 -0.628 1.00 0.05 H new ATOM 0 HG LEU A 66 -0.505 2.261 -0.879 1.00 0.18 H new ATOM 0 HD11 LEU A 66 1.669 1.747 -1.888 1.00 0.44 H new ATOM 0 HD12 LEU A 66 0.586 2.582 -3.028 1.00 0.44 H new ATOM 0 HD13 LEU A 66 1.910 3.474 -2.241 1.00 0.44 H new ATOM 0 HD21 LEU A 66 1.564 2.223 0.493 1.00 0.38 H new ATOM 0 HD22 LEU A 66 1.765 3.969 0.216 1.00 0.38 H new ATOM 0 HD23 LEU A 66 0.368 3.371 1.141 1.00 0.38 H new ATOM 998 N GLN A 67 -1.834 6.864 -2.519 1.00 0.05 N ATOM 999 CA GLN A 67 -2.907 7.857 -2.519 1.00 0.07 C ATOM 1000 C GLN A 67 -3.440 8.040 -3.916 1.00 0.07 C ATOM 1001 O GLN A 67 -4.607 8.347 -4.116 1.00 0.10 O ATOM 1002 CB GLN A 67 -2.392 9.185 -2.014 1.00 0.07 C ATOM 1003 CG GLN A 67 -1.475 9.018 -0.842 1.00 0.08 C ATOM 1004 CD GLN A 67 -0.555 10.199 -0.642 1.00 0.11 C ATOM 1005 OE1 GLN A 67 -0.081 10.762 -1.739 1.00 0.14 O flip ATOM 1006 NE2 GLN A 67 -0.248 10.577 0.487 1.00 0.10 N flip ATOM 0 H GLN A 67 -0.902 7.251 -2.369 1.00 0.05 H new ATOM 0 HA GLN A 67 -3.703 7.503 -1.864 1.00 0.07 H new ATOM 0 HB2 GLN A 67 -1.865 9.699 -2.817 1.00 0.07 H new ATOM 0 HB3 GLN A 67 -3.234 9.817 -1.730 1.00 0.07 H new ATOM 0 HG2 GLN A 67 -2.069 8.870 0.060 1.00 0.08 H new ATOM 0 HG3 GLN A 67 -0.877 8.117 -0.981 1.00 0.08 H new ATOM 0 HE21 GLN A 67 -0.640 10.111 1.305 1.00 0.10 H new ATOM 0 HE22 GLN A 67 0.399 11.357 0.605 1.00 0.10 H new ATOM 1015 N THR A 68 -2.562 7.880 -4.877 1.00 0.06 N ATOM 1016 CA THR A 68 -2.922 7.892 -6.264 1.00 0.08 C ATOM 1017 C THR A 68 -3.743 6.655 -6.589 1.00 0.07 C ATOM 1018 O THR A 68 -4.816 6.726 -7.190 1.00 0.09 O ATOM 1019 CB THR A 68 -1.616 7.928 -7.073 1.00 0.11 C ATOM 1020 OG1 THR A 68 -1.086 9.261 -7.097 1.00 0.22 O ATOM 1021 CG2 THR A 68 -1.789 7.400 -8.482 1.00 0.10 C ATOM 0 H THR A 68 -1.566 7.736 -4.710 1.00 0.06 H new ATOM 0 HA THR A 68 -3.532 8.761 -6.512 1.00 0.08 H new ATOM 0 HB THR A 68 -0.909 7.266 -6.573 1.00 0.11 H new ATOM 0 HG1 THR A 68 -0.475 9.384 -6.341 1.00 0.22 H new ATOM 0 HG21 THR A 68 -0.836 7.448 -9.008 1.00 0.10 H new ATOM 0 HG22 THR A 68 -2.130 6.365 -8.444 1.00 0.10 H new ATOM 0 HG23 THR A 68 -2.526 8.006 -9.010 1.00 0.10 H new ATOM 1029 N ALA A 69 -3.211 5.535 -6.156 1.00 0.06 N ATOM 1030 CA ALA A 69 -3.820 4.237 -6.338 1.00 0.07 C ATOM 1031 C ALA A 69 -5.176 4.131 -5.656 1.00 0.10 C ATOM 1032 O ALA A 69 -6.149 3.692 -6.258 1.00 0.13 O ATOM 1033 CB ALA A 69 -2.885 3.187 -5.792 1.00 0.08 C ATOM 0 H ALA A 69 -2.323 5.500 -5.656 1.00 0.06 H new ATOM 0 HA ALA A 69 -3.991 4.086 -7.404 1.00 0.07 H new ATOM 0 HB1 ALA A 69 -3.330 2.201 -5.922 1.00 0.08 H new ATOM 0 HB2 ALA A 69 -1.937 3.230 -6.328 1.00 0.08 H new ATOM 0 HB3 ALA A 69 -2.712 3.370 -4.732 1.00 0.08 H new ATOM 1039 N THR A 70 -5.238 4.523 -4.396 1.00 0.10 N ATOM 1040 CA THR A 70 -6.453 4.352 -3.617 1.00 0.13 C ATOM 1041 C THR A 70 -7.369 5.548 -3.782 1.00 0.14 C ATOM 1042 O THR A 70 -8.594 5.422 -3.852 1.00 0.16 O ATOM 1043 CB THR A 70 -6.134 4.160 -2.122 1.00 0.13 C ATOM 1044 OG1 THR A 70 -5.501 5.336 -1.599 1.00 0.11 O ATOM 1045 CG2 THR A 70 -5.208 2.977 -1.930 1.00 0.13 C ATOM 0 H THR A 70 -4.466 4.960 -3.892 1.00 0.10 H new ATOM 0 HA THR A 70 -6.954 3.458 -3.989 1.00 0.13 H new ATOM 0 HB THR A 70 -7.069 3.979 -1.592 1.00 0.13 H new ATOM 0 HG1 THR A 70 -4.699 5.537 -2.125 1.00 0.11 H new ATOM 0 HG21 THR A 70 -4.991 2.853 -0.869 1.00 0.13 H new ATOM 0 HG22 THR A 70 -5.687 2.075 -2.310 1.00 0.13 H new ATOM 0 HG23 THR A 70 -4.279 3.151 -2.472 1.00 0.13 H new ATOM 1053 N GLY A 71 -6.748 6.706 -3.876 1.00 0.13 N ATOM 1054 CA GLY A 71 -7.486 7.944 -3.960 1.00 0.15 C ATOM 1055 C GLY A 71 -7.772 8.500 -2.586 1.00 0.19 C ATOM 1056 O GLY A 71 -8.587 9.411 -2.422 1.00 0.31 O ATOM 0 H GLY A 71 -5.734 6.813 -3.896 1.00 0.13 H new ATOM 0 HA2 GLY A 71 -6.917 8.672 -4.539 1.00 0.15 H new ATOM 0 HA3 GLY A 71 -8.423 7.777 -4.491 1.00 0.15 H new ATOM 1060 N LEU A 72 -7.102 7.928 -1.601 1.00 0.15 N ATOM 1061 CA LEU A 72 -7.248 8.326 -0.213 1.00 0.17 C ATOM 1062 C LEU A 72 -6.097 9.242 0.177 1.00 0.17 C ATOM 1063 O LEU A 72 -5.338 9.698 -0.679 1.00 0.18 O ATOM 1064 CB LEU A 72 -7.271 7.077 0.683 1.00 0.19 C ATOM 1065 CG LEU A 72 -8.592 6.283 0.736 1.00 0.26 C ATOM 1066 CD1 LEU A 72 -9.683 7.077 1.438 1.00 0.65 C ATOM 1067 CD2 LEU A 72 -9.063 5.872 -0.646 1.00 0.32 C ATOM 0 H LEU A 72 -6.436 7.168 -1.744 1.00 0.15 H new ATOM 0 HA LEU A 72 -8.186 8.866 -0.082 1.00 0.17 H new ATOM 0 HB2 LEU A 72 -6.483 6.403 0.347 1.00 0.19 H new ATOM 0 HB3 LEU A 72 -7.017 7.382 1.698 1.00 0.19 H new ATOM 0 HG LEU A 72 -8.390 5.378 1.308 1.00 0.26 H new ATOM 0 HD11 LEU A 72 -10.602 6.492 1.460 1.00 0.65 H new ATOM 0 HD12 LEU A 72 -9.371 7.301 2.458 1.00 0.65 H new ATOM 0 HD13 LEU A 72 -9.859 8.008 0.900 1.00 0.65 H new ATOM 0 HD21 LEU A 72 -9.996 5.315 -0.562 1.00 0.32 H new ATOM 0 HD22 LEU A 72 -9.225 6.762 -1.255 1.00 0.32 H new ATOM 0 HD23 LEU A 72 -8.307 5.243 -1.116 1.00 0.32 H new ATOM 1079 N ASN A 73 -5.956 9.491 1.464 1.00 0.18 N ATOM 1080 CA ASN A 73 -4.935 10.392 1.961 1.00 0.20 C ATOM 1081 C ASN A 73 -4.084 9.675 2.998 1.00 0.17 C ATOM 1082 O ASN A 73 -4.521 9.442 4.125 1.00 0.24 O ATOM 1083 CB ASN A 73 -5.581 11.637 2.562 1.00 0.29 C ATOM 1084 CG ASN A 73 -4.565 12.723 2.875 1.00 0.39 C ATOM 1085 OD1 ASN A 73 -4.232 13.544 2.018 1.00 1.08 O ATOM 1086 ND2 ASN A 73 -4.073 12.743 4.103 1.00 1.26 N ATOM 0 H ASN A 73 -6.541 9.078 2.190 1.00 0.18 H new ATOM 0 HA ASN A 73 -4.295 10.704 1.136 1.00 0.20 H new ATOM 0 HB2 ASN A 73 -6.325 12.028 1.868 1.00 0.29 H new ATOM 0 HB3 ASN A 73 -6.110 11.364 3.475 1.00 0.29 H new ATOM 0 HD21 ASN A 73 -3.393 13.455 4.368 1.00 1.26 H new ATOM 0 HD22 ASN A 73 -4.374 12.046 4.784 1.00 1.26 H new ATOM 1093 N LEU A 74 -2.879 9.299 2.600 1.00 0.10 N ATOM 1094 CA LEU A 74 -2.001 8.537 3.459 1.00 0.09 C ATOM 1095 C LEU A 74 -0.958 9.430 4.148 1.00 0.13 C ATOM 1096 O LEU A 74 -1.149 10.643 4.251 1.00 0.17 O ATOM 1097 CB LEU A 74 -1.353 7.408 2.659 1.00 0.07 C ATOM 1098 CG LEU A 74 -2.309 6.287 2.234 1.00 0.08 C ATOM 1099 CD1 LEU A 74 -3.045 6.624 0.940 1.00 0.41 C ATOM 1100 CD2 LEU A 74 -1.546 4.993 2.085 1.00 0.42 C ATOM 0 H LEU A 74 -2.490 9.513 1.682 1.00 0.10 H new ATOM 0 HA LEU A 74 -2.594 8.095 4.260 1.00 0.09 H new ATOM 0 HB2 LEU A 74 -0.894 7.832 1.766 1.00 0.07 H new ATOM 0 HB3 LEU A 74 -0.550 6.974 3.255 1.00 0.07 H new ATOM 0 HG LEU A 74 -3.063 6.177 3.014 1.00 0.08 H new ATOM 0 HD11 LEU A 74 -3.711 5.803 0.676 1.00 0.41 H new ATOM 0 HD12 LEU A 74 -3.628 7.534 1.080 1.00 0.41 H new ATOM 0 HD13 LEU A 74 -2.322 6.776 0.139 1.00 0.41 H new ATOM 0 HD21 LEU A 74 -2.230 4.200 1.783 1.00 0.42 H new ATOM 0 HD22 LEU A 74 -0.772 5.112 1.327 1.00 0.42 H new ATOM 0 HD23 LEU A 74 -1.085 4.731 3.037 1.00 0.42 H new ATOM 1112 N SER A 75 0.146 8.838 4.609 1.00 0.15 N ATOM 1113 CA SER A 75 1.057 9.530 5.520 1.00 0.22 C ATOM 1114 C SER A 75 2.475 9.612 4.955 1.00 0.15 C ATOM 1115 O SER A 75 2.836 8.851 4.063 1.00 0.12 O ATOM 1116 CB SER A 75 1.078 8.794 6.855 1.00 0.35 C ATOM 1117 OG SER A 75 -0.238 8.531 7.314 1.00 0.98 O ATOM 0 H SER A 75 0.428 7.888 4.368 1.00 0.15 H new ATOM 0 HA SER A 75 0.697 10.550 5.652 1.00 0.22 H new ATOM 0 HB2 SER A 75 1.623 7.856 6.748 1.00 0.35 H new ATOM 0 HB3 SER A 75 1.612 9.391 7.594 1.00 0.35 H new ATOM 0 HG SER A 75 -0.197 8.057 8.171 1.00 0.98 H new ATOM 1123 N SER A 76 3.280 10.520 5.496 1.00 0.21 N ATOM 1124 CA SER A 76 4.653 10.711 5.038 1.00 0.22 C ATOM 1125 C SER A 76 5.542 9.541 5.467 1.00 0.18 C ATOM 1126 O SER A 76 6.373 9.062 4.698 1.00 0.23 O ATOM 1127 CB SER A 76 5.196 12.028 5.592 1.00 0.31 C ATOM 1128 OG SER A 76 4.282 13.085 5.347 1.00 1.32 O ATOM 0 H SER A 76 3.003 11.140 6.258 1.00 0.21 H new ATOM 0 HA SER A 76 4.658 10.749 3.949 1.00 0.22 H new ATOM 0 HB2 SER A 76 5.373 11.933 6.663 1.00 0.31 H new ATOM 0 HB3 SER A 76 6.156 12.255 5.129 1.00 0.31 H new ATOM 0 HG SER A 76 4.644 13.921 5.709 1.00 1.32 H new ATOM 1134 N THR A 77 5.333 9.066 6.686 1.00 0.15 N ATOM 1135 CA THR A 77 6.062 7.917 7.206 1.00 0.13 C ATOM 1136 C THR A 77 5.132 6.722 7.234 1.00 0.10 C ATOM 1137 O THR A 77 5.228 5.839 8.076 1.00 0.11 O ATOM 1138 CB THR A 77 6.623 8.198 8.606 1.00 0.18 C ATOM 1139 OG1 THR A 77 5.651 8.900 9.393 1.00 0.25 O ATOM 1140 CG2 THR A 77 7.898 9.014 8.504 1.00 0.21 C ATOM 0 H THR A 77 4.658 9.463 7.340 1.00 0.15 H new ATOM 0 HA THR A 77 6.911 7.710 6.555 1.00 0.13 H new ATOM 0 HB THR A 77 6.851 7.249 9.091 1.00 0.18 H new ATOM 0 HG1 THR A 77 6.017 9.074 10.286 1.00 0.25 H new ATOM 0 HG21 THR A 77 8.287 9.207 9.504 1.00 0.21 H new ATOM 0 HG22 THR A 77 8.639 8.461 7.927 1.00 0.21 H new ATOM 0 HG23 THR A 77 7.685 9.961 8.008 1.00 0.21 H new ATOM 1148 N LEU A 78 4.237 6.745 6.269 1.00 0.08 N ATOM 1149 CA LEU A 78 3.186 5.758 6.082 1.00 0.06 C ATOM 1150 C LEU A 78 3.713 4.325 6.219 1.00 0.05 C ATOM 1151 O LEU A 78 3.276 3.567 7.087 1.00 0.06 O ATOM 1152 CB LEU A 78 2.610 6.015 4.686 1.00 0.06 C ATOM 1153 CG LEU A 78 1.377 5.229 4.258 1.00 0.06 C ATOM 1154 CD1 LEU A 78 1.767 4.030 3.419 1.00 0.07 C ATOM 1155 CD2 LEU A 78 0.550 4.834 5.464 1.00 0.09 C ATOM 0 H LEU A 78 4.218 7.481 5.563 1.00 0.08 H new ATOM 0 HA LEU A 78 2.420 5.856 6.851 1.00 0.06 H new ATOM 0 HB2 LEU A 78 2.369 7.076 4.616 1.00 0.06 H new ATOM 0 HB3 LEU A 78 3.398 5.818 3.960 1.00 0.06 H new ATOM 0 HG LEU A 78 0.755 5.870 3.633 1.00 0.06 H new ATOM 0 HD11 LEU A 78 0.870 3.484 3.125 1.00 0.07 H new ATOM 0 HD12 LEU A 78 2.296 4.366 2.527 1.00 0.07 H new ATOM 0 HD13 LEU A 78 2.416 3.375 4.000 1.00 0.07 H new ATOM 0 HD21 LEU A 78 -0.326 4.274 5.137 1.00 0.09 H new ATOM 0 HD22 LEU A 78 1.150 4.213 6.129 1.00 0.09 H new ATOM 0 HD23 LEU A 78 0.230 5.730 5.995 1.00 0.09 H new ATOM 1167 N ILE A 79 4.652 3.973 5.361 1.00 0.05 N ATOM 1168 CA ILE A 79 5.209 2.623 5.321 1.00 0.05 C ATOM 1169 C ILE A 79 6.234 2.374 6.421 1.00 0.06 C ATOM 1170 O ILE A 79 6.903 1.341 6.438 1.00 0.07 O ATOM 1171 CB ILE A 79 5.868 2.375 3.963 1.00 0.04 C ATOM 1172 CG1 ILE A 79 7.055 3.304 3.759 1.00 0.04 C ATOM 1173 CG2 ILE A 79 4.880 2.573 2.836 1.00 0.04 C ATOM 1174 CD1 ILE A 79 7.531 3.336 2.332 1.00 0.05 C ATOM 0 H ILE A 79 5.053 4.609 4.672 1.00 0.05 H new ATOM 0 HA ILE A 79 4.379 1.935 5.480 1.00 0.05 H new ATOM 0 HB ILE A 79 6.215 1.342 3.954 1.00 0.04 H new ATOM 0 HG12 ILE A 79 6.779 4.312 4.068 1.00 0.04 H new ATOM 0 HG13 ILE A 79 7.874 2.986 4.404 1.00 0.04 H new ATOM 0 HG21 ILE A 79 5.375 2.390 1.882 1.00 0.04 H new ATOM 0 HG22 ILE A 79 4.050 1.876 2.953 1.00 0.04 H new ATOM 0 HG23 ILE A 79 4.502 3.595 2.859 1.00 0.04 H new ATOM 0 HD11 ILE A 79 8.379 4.015 2.247 1.00 0.05 H new ATOM 0 HD12 ILE A 79 7.836 2.335 2.028 1.00 0.05 H new ATOM 0 HD13 ILE A 79 6.723 3.681 1.687 1.00 0.05 H new ATOM 1186 N PHE A 80 6.361 3.317 7.326 1.00 0.08 N ATOM 1187 CA PHE A 80 7.237 3.155 8.464 1.00 0.10 C ATOM 1188 C PHE A 80 6.399 3.175 9.726 1.00 0.12 C ATOM 1189 O PHE A 80 6.850 2.799 10.807 1.00 0.19 O ATOM 1190 CB PHE A 80 8.303 4.247 8.467 1.00 0.11 C ATOM 1191 CG PHE A 80 9.182 4.190 7.250 1.00 0.11 C ATOM 1192 CD1 PHE A 80 9.492 5.349 6.551 1.00 0.12 C ATOM 1193 CD2 PHE A 80 9.713 2.989 6.815 1.00 0.12 C ATOM 1194 CE1 PHE A 80 10.315 5.312 5.445 1.00 0.14 C ATOM 1195 CE2 PHE A 80 10.535 2.942 5.705 1.00 0.14 C ATOM 1196 CZ PHE A 80 10.777 4.063 4.979 1.00 0.14 C ATOM 0 H PHE A 80 5.866 4.208 7.296 1.00 0.08 H new ATOM 0 HA PHE A 80 7.760 2.200 8.410 1.00 0.10 H new ATOM 0 HB2 PHE A 80 7.820 5.223 8.518 1.00 0.11 H new ATOM 0 HB3 PHE A 80 8.918 4.149 9.361 1.00 0.11 H new ATOM 0 HD1 PHE A 80 9.083 6.293 6.878 1.00 0.12 H new ATOM 0 HD2 PHE A 80 9.483 2.079 7.348 1.00 0.12 H new ATOM 0 HE1 PHE A 80 10.601 6.225 4.944 1.00 0.14 H new ATOM 0 HE2 PHE A 80 10.988 2.006 5.413 1.00 0.14 H new ATOM 0 HZ PHE A 80 11.321 3.999 4.048 1.00 0.14 H new ATOM 1206 N ASP A 81 5.160 3.612 9.552 1.00 0.11 N ATOM 1207 CA ASP A 81 4.150 3.517 10.579 1.00 0.13 C ATOM 1208 C ASP A 81 3.562 2.128 10.501 1.00 0.10 C ATOM 1209 O ASP A 81 3.276 1.472 11.503 1.00 0.12 O ATOM 1210 CB ASP A 81 3.040 4.536 10.336 1.00 0.18 C ATOM 1211 CG ASP A 81 2.587 5.225 11.605 1.00 0.55 C ATOM 1212 OD1 ASP A 81 1.800 4.625 12.364 1.00 0.89 O ATOM 1213 OD2 ASP A 81 2.999 6.379 11.841 1.00 0.82 O ATOM 0 H ASP A 81 4.832 4.043 8.688 1.00 0.11 H new ATOM 0 HA ASP A 81 4.592 3.714 11.556 1.00 0.13 H new ATOM 0 HB2 ASP A 81 3.390 5.286 9.626 1.00 0.18 H new ATOM 0 HB3 ASP A 81 2.188 4.035 9.876 1.00 0.18 H new ATOM 1218 N HIS A 82 3.394 1.701 9.262 1.00 0.06 N ATOM 1219 CA HIS A 82 2.874 0.404 8.934 1.00 0.05 C ATOM 1220 C HIS A 82 3.947 -0.323 8.155 1.00 0.05 C ATOM 1221 O HIS A 82 4.190 -0.028 6.989 1.00 0.05 O ATOM 1222 CB HIS A 82 1.593 0.557 8.123 1.00 0.05 C ATOM 1223 CG HIS A 82 0.660 1.551 8.736 1.00 0.07 C ATOM 1224 ND1 HIS A 82 0.489 2.867 8.480 1.00 0.10 N flip ATOM 1225 CD2 HIS A 82 -0.166 1.257 9.795 1.00 0.09 C flip ATOM 1226 CE1 HIS A 82 -0.423 3.345 9.387 1.00 0.12 C flip ATOM 1227 NE2 HIS A 82 -0.801 2.349 10.169 1.00 0.11 N flip ATOM 0 H HIS A 82 3.623 2.266 8.444 1.00 0.06 H new ATOM 0 HA HIS A 82 2.622 -0.167 9.828 1.00 0.05 H new ATOM 0 HB2 HIS A 82 1.841 0.869 7.109 1.00 0.05 H new ATOM 0 HB3 HIS A 82 1.095 -0.409 8.046 1.00 0.05 H new ATOM 0 HD2 HIS A 82 -0.277 0.283 10.249 1.00 0.09 H new ATOM 0 HE1 HIS A 82 -0.773 4.365 9.451 1.00 0.12 H new ATOM 0 HE2 HIS A 82 -1.472 2.415 10.934 1.00 0.11 H new ATOM 1236 N PRO A 83 4.596 -1.271 8.814 1.00 0.05 N ATOM 1237 CA PRO A 83 5.884 -1.819 8.383 1.00 0.06 C ATOM 1238 C PRO A 83 5.865 -2.453 7.005 1.00 0.05 C ATOM 1239 O PRO A 83 6.785 -2.259 6.217 1.00 0.06 O ATOM 1240 CB PRO A 83 6.193 -2.881 9.445 1.00 0.08 C ATOM 1241 CG PRO A 83 4.876 -3.198 10.064 1.00 0.09 C ATOM 1242 CD PRO A 83 4.106 -1.915 10.035 1.00 0.06 C ATOM 0 HA PRO A 83 6.627 -1.026 8.298 1.00 0.06 H new ATOM 0 HB2 PRO A 83 6.643 -3.767 8.998 1.00 0.08 H new ATOM 0 HB3 PRO A 83 6.898 -2.505 10.187 1.00 0.08 H new ATOM 0 HG2 PRO A 83 4.358 -3.980 9.508 1.00 0.09 H new ATOM 0 HG3 PRO A 83 4.998 -3.560 11.085 1.00 0.09 H new ATOM 0 HD2 PRO A 83 3.031 -2.089 9.997 1.00 0.06 H new ATOM 0 HD3 PRO A 83 4.299 -1.307 10.919 1.00 0.06 H new ATOM 1250 N THR A 84 4.826 -3.204 6.712 1.00 0.04 N ATOM 1251 CA THR A 84 4.799 -3.994 5.516 1.00 0.04 C ATOM 1252 C THR A 84 3.658 -3.568 4.629 1.00 0.03 C ATOM 1253 O THR A 84 2.708 -2.949 5.093 1.00 0.03 O ATOM 1254 CB THR A 84 4.652 -5.480 5.867 1.00 0.06 C ATOM 1255 OG1 THR A 84 3.426 -5.693 6.579 1.00 0.07 O ATOM 1256 CG2 THR A 84 5.819 -5.947 6.725 1.00 0.07 C ATOM 0 H THR A 84 3.990 -3.279 7.292 1.00 0.04 H new ATOM 0 HA THR A 84 5.737 -3.842 4.982 1.00 0.04 H new ATOM 0 HB THR A 84 4.644 -6.053 4.940 1.00 0.06 H new ATOM 0 HG1 THR A 84 3.475 -6.540 7.069 1.00 0.07 H new ATOM 0 HG21 THR A 84 5.696 -7.004 6.963 1.00 0.07 H new ATOM 0 HG22 THR A 84 6.752 -5.804 6.179 1.00 0.07 H new ATOM 0 HG23 THR A 84 5.847 -5.368 7.648 1.00 0.07 H new ATOM 1264 N PRO A 85 3.742 -3.886 3.332 1.00 0.04 N ATOM 1265 CA PRO A 85 2.640 -3.675 2.399 1.00 0.03 C ATOM 1266 C PRO A 85 1.396 -4.396 2.878 1.00 0.04 C ATOM 1267 O PRO A 85 0.283 -4.117 2.455 1.00 0.04 O ATOM 1268 CB PRO A 85 3.144 -4.287 1.090 1.00 0.04 C ATOM 1269 CG PRO A 85 4.626 -4.329 1.212 1.00 0.05 C ATOM 1270 CD PRO A 85 4.929 -4.458 2.676 1.00 0.04 C ATOM 0 HA PRO A 85 2.368 -2.624 2.296 1.00 0.03 H new ATOM 0 HB2 PRO A 85 2.735 -5.286 0.941 1.00 0.04 H new ATOM 0 HB3 PRO A 85 2.838 -3.686 0.233 1.00 0.04 H new ATOM 0 HG2 PRO A 85 5.037 -5.171 0.655 1.00 0.05 H new ATOM 0 HG3 PRO A 85 5.075 -3.425 0.801 1.00 0.05 H new ATOM 0 HD2 PRO A 85 5.082 -5.498 2.963 1.00 0.04 H new ATOM 0 HD3 PRO A 85 5.835 -3.916 2.946 1.00 0.04 H new ATOM 1278 N HIS A 86 1.620 -5.311 3.786 1.00 0.04 N ATOM 1279 CA HIS A 86 0.556 -6.035 4.437 1.00 0.04 C ATOM 1280 C HIS A 86 -0.104 -5.129 5.466 1.00 0.04 C ATOM 1281 O HIS A 86 -1.325 -5.010 5.518 1.00 0.06 O ATOM 1282 CB HIS A 86 1.151 -7.291 5.081 1.00 0.06 C ATOM 1283 CG HIS A 86 0.421 -7.810 6.281 1.00 0.10 C ATOM 1284 ND1 HIS A 86 -0.356 -8.945 6.267 1.00 0.15 N ATOM 1285 CD2 HIS A 86 0.406 -7.356 7.555 1.00 0.11 C ATOM 1286 CE1 HIS A 86 -0.815 -9.172 7.483 1.00 0.18 C ATOM 1287 NE2 HIS A 86 -0.366 -8.222 8.286 1.00 0.16 N ATOM 0 H HIS A 86 2.554 -5.578 4.098 1.00 0.04 H new ATOM 0 HA HIS A 86 -0.209 -6.342 3.724 1.00 0.04 H new ATOM 0 HB2 HIS A 86 1.187 -8.080 4.330 1.00 0.06 H new ATOM 0 HB3 HIS A 86 2.180 -7.077 5.368 1.00 0.06 H new ATOM 0 HD2 HIS A 86 0.908 -6.475 7.927 1.00 0.11 H new ATOM 0 HE1 HIS A 86 -1.451 -9.995 7.774 1.00 0.18 H new ATOM 0 HE2 HIS A 86 -0.562 -8.146 9.284 1.00 0.16 H new ATOM 1296 N ALA A 87 0.734 -4.466 6.252 1.00 0.03 N ATOM 1297 CA ALA A 87 0.278 -3.575 7.309 1.00 0.03 C ATOM 1298 C ALA A 87 -0.267 -2.299 6.714 1.00 0.03 C ATOM 1299 O ALA A 87 -1.075 -1.592 7.314 1.00 0.06 O ATOM 1300 CB ALA A 87 1.424 -3.248 8.250 1.00 0.04 C ATOM 0 H ALA A 87 1.749 -4.531 6.174 1.00 0.03 H new ATOM 0 HA ALA A 87 -0.512 -4.076 7.868 1.00 0.03 H new ATOM 0 HB1 ALA A 87 1.070 -2.581 9.036 1.00 0.04 H new ATOM 0 HB2 ALA A 87 1.801 -4.168 8.697 1.00 0.04 H new ATOM 0 HB3 ALA A 87 2.224 -2.760 7.693 1.00 0.04 H new ATOM 1306 N VAL A 88 0.191 -2.020 5.520 1.00 0.02 N ATOM 1307 CA VAL A 88 -0.200 -0.829 4.815 1.00 0.03 C ATOM 1308 C VAL A 88 -1.494 -1.055 4.075 1.00 0.03 C ATOM 1309 O VAL A 88 -2.385 -0.213 4.103 1.00 0.04 O ATOM 1310 CB VAL A 88 0.888 -0.400 3.829 1.00 0.03 C ATOM 1311 CG1 VAL A 88 0.383 0.694 2.917 1.00 0.04 C ATOM 1312 CG2 VAL A 88 2.141 0.038 4.566 1.00 0.03 C ATOM 0 H VAL A 88 0.846 -2.613 5.010 1.00 0.02 H new ATOM 0 HA VAL A 88 -0.342 -0.036 5.549 1.00 0.03 H new ATOM 0 HB VAL A 88 1.147 -1.260 3.211 1.00 0.03 H new ATOM 0 HG11 VAL A 88 1.173 0.984 2.224 1.00 0.04 H new ATOM 0 HG12 VAL A 88 -0.477 0.331 2.355 1.00 0.04 H new ATOM 0 HG13 VAL A 88 0.089 1.558 3.513 1.00 0.04 H new ATOM 0 HG21 VAL A 88 2.901 0.339 3.845 1.00 0.03 H new ATOM 0 HG22 VAL A 88 1.905 0.880 5.217 1.00 0.03 H new ATOM 0 HG23 VAL A 88 2.518 -0.790 5.167 1.00 0.03 H new ATOM 1322 N ALA A 89 -1.600 -2.195 3.425 1.00 0.03 N ATOM 1323 CA ALA A 89 -2.811 -2.530 2.706 1.00 0.04 C ATOM 1324 C ALA A 89 -3.999 -2.572 3.646 1.00 0.04 C ATOM 1325 O ALA A 89 -5.058 -2.067 3.304 1.00 0.06 O ATOM 1326 CB ALA A 89 -2.669 -3.844 1.971 1.00 0.04 C ATOM 0 H ALA A 89 -0.866 -2.902 3.380 1.00 0.03 H new ATOM 0 HA ALA A 89 -2.983 -1.749 1.965 1.00 0.04 H new ATOM 0 HB1 ALA A 89 -3.595 -4.067 1.441 1.00 0.04 H new ATOM 0 HB2 ALA A 89 -1.850 -3.774 1.255 1.00 0.04 H new ATOM 0 HB3 ALA A 89 -2.459 -4.640 2.686 1.00 0.04 H new ATOM 1332 N GLU A 90 -3.828 -3.133 4.844 1.00 0.04 N ATOM 1333 CA GLU A 90 -4.927 -3.157 5.800 1.00 0.05 C ATOM 1334 C GLU A 90 -5.150 -1.758 6.356 1.00 0.05 C ATOM 1335 O GLU A 90 -6.256 -1.391 6.743 1.00 0.07 O ATOM 1336 CB GLU A 90 -4.656 -4.151 6.925 1.00 0.08 C ATOM 1337 CG GLU A 90 -3.311 -3.961 7.590 1.00 0.11 C ATOM 1338 CD GLU A 90 -3.119 -4.883 8.774 1.00 0.21 C ATOM 1339 OE1 GLU A 90 -3.328 -4.441 9.923 1.00 0.34 O ATOM 1340 OE2 GLU A 90 -2.775 -6.063 8.561 1.00 0.30 O ATOM 0 H GLU A 90 -2.962 -3.565 5.166 1.00 0.04 H new ATOM 0 HA GLU A 90 -5.831 -3.484 5.286 1.00 0.05 H new ATOM 0 HB2 GLU A 90 -5.440 -4.059 7.677 1.00 0.08 H new ATOM 0 HB3 GLU A 90 -4.715 -5.164 6.526 1.00 0.08 H new ATOM 0 HG2 GLU A 90 -2.520 -4.139 6.862 1.00 0.11 H new ATOM 0 HG3 GLU A 90 -3.214 -2.926 7.919 1.00 0.11 H new ATOM 1347 N HIS A 91 -4.082 -0.973 6.372 1.00 0.05 N ATOM 1348 CA HIS A 91 -4.165 0.423 6.735 1.00 0.05 C ATOM 1349 C HIS A 91 -4.988 1.187 5.703 1.00 0.05 C ATOM 1350 O HIS A 91 -5.562 2.235 5.996 1.00 0.06 O ATOM 1351 CB HIS A 91 -2.761 1.023 6.865 1.00 0.05 C ATOM 1352 CG HIS A 91 -2.751 2.517 6.894 1.00 0.06 C ATOM 1353 ND1 HIS A 91 -3.103 3.259 7.997 1.00 0.08 N ATOM 1354 CD2 HIS A 91 -2.453 3.402 5.924 1.00 0.07 C ATOM 1355 CE1 HIS A 91 -3.018 4.541 7.704 1.00 0.10 C ATOM 1356 NE2 HIS A 91 -2.625 4.660 6.451 1.00 0.09 N ATOM 0 H HIS A 91 -3.142 -1.289 6.134 1.00 0.05 H new ATOM 0 HA HIS A 91 -4.662 0.507 7.701 1.00 0.05 H new ATOM 0 HB2 HIS A 91 -2.297 0.647 7.777 1.00 0.05 H new ATOM 0 HB3 HIS A 91 -2.149 0.680 6.031 1.00 0.05 H new ATOM 0 HD2 HIS A 91 -2.137 3.167 4.918 1.00 0.07 H new ATOM 0 HE1 HIS A 91 -3.234 5.357 8.377 1.00 0.10 H new ATOM 0 HE2 HIS A 91 -2.474 5.539 5.956 1.00 0.09 H new ATOM 1365 N LEU A 92 -5.030 0.663 4.492 1.00 0.05 N ATOM 1366 CA LEU A 92 -5.800 1.277 3.429 1.00 0.06 C ATOM 1367 C LEU A 92 -7.280 1.006 3.614 1.00 0.08 C ATOM 1368 O LEU A 92 -8.110 1.697 3.044 1.00 0.12 O ATOM 1369 CB LEU A 92 -5.292 0.807 2.063 1.00 0.07 C ATOM 1370 CG LEU A 92 -4.196 1.696 1.461 1.00 0.07 C ATOM 1371 CD1 LEU A 92 -3.261 2.224 2.538 1.00 0.07 C ATOM 1372 CD2 LEU A 92 -3.399 0.939 0.421 1.00 0.09 C ATOM 0 H LEU A 92 -4.538 -0.188 4.221 1.00 0.05 H new ATOM 0 HA LEU A 92 -5.665 2.358 3.472 1.00 0.06 H new ATOM 0 HB2 LEU A 92 -4.908 -0.209 2.160 1.00 0.07 H new ATOM 0 HB3 LEU A 92 -6.132 0.765 1.370 1.00 0.07 H new ATOM 0 HG LEU A 92 -4.690 2.542 0.983 1.00 0.07 H new ATOM 0 HD11 LEU A 92 -2.495 2.850 2.080 1.00 0.07 H new ATOM 0 HD12 LEU A 92 -3.830 2.814 3.257 1.00 0.07 H new ATOM 0 HD13 LEU A 92 -2.786 1.387 3.050 1.00 0.07 H new ATOM 0 HD21 LEU A 92 -2.628 1.590 0.009 1.00 0.09 H new ATOM 0 HD22 LEU A 92 -2.931 0.070 0.883 1.00 0.09 H new ATOM 0 HD23 LEU A 92 -4.063 0.611 -0.379 1.00 0.09 H new ATOM 1384 N LEU A 93 -7.592 0.040 4.470 1.00 0.08 N ATOM 1385 CA LEU A 93 -8.980 -0.293 4.795 1.00 0.10 C ATOM 1386 C LEU A 93 -9.504 0.745 5.749 1.00 0.11 C ATOM 1387 O LEU A 93 -10.677 1.101 5.744 1.00 0.13 O ATOM 1388 CB LEU A 93 -9.103 -1.661 5.462 1.00 0.12 C ATOM 1389 CG LEU A 93 -8.945 -2.895 4.571 1.00 0.13 C ATOM 1390 CD1 LEU A 93 -7.872 -2.694 3.520 1.00 0.44 C ATOM 1391 CD2 LEU A 93 -8.599 -4.089 5.435 1.00 0.42 C ATOM 0 H LEU A 93 -6.900 -0.531 4.956 1.00 0.08 H new ATOM 0 HA LEU A 93 -9.548 -0.317 3.865 1.00 0.10 H new ATOM 0 HB2 LEU A 93 -8.355 -1.719 6.253 1.00 0.12 H new ATOM 0 HB3 LEU A 93 -10.080 -1.715 5.942 1.00 0.12 H new ATOM 0 HG LEU A 93 -9.888 -3.065 4.051 1.00 0.13 H new ATOM 0 HD11 LEU A 93 -7.790 -3.592 2.908 1.00 0.44 H new ATOM 0 HD12 LEU A 93 -8.136 -1.846 2.888 1.00 0.44 H new ATOM 0 HD13 LEU A 93 -6.917 -2.499 4.008 1.00 0.44 H new ATOM 0 HD21 LEU A 93 -8.485 -4.972 4.806 1.00 0.42 H new ATOM 0 HD22 LEU A 93 -7.665 -3.897 5.964 1.00 0.42 H new ATOM 0 HD23 LEU A 93 -9.397 -4.259 6.158 1.00 0.42 H new ATOM 1403 N GLU A 94 -8.584 1.237 6.555 1.00 0.11 N ATOM 1404 CA GLU A 94 -8.863 2.256 7.543 1.00 0.13 C ATOM 1405 C GLU A 94 -9.395 3.515 6.870 1.00 0.14 C ATOM 1406 O GLU A 94 -10.143 4.294 7.464 1.00 0.17 O ATOM 1407 CB GLU A 94 -7.569 2.557 8.281 1.00 0.15 C ATOM 1408 CG GLU A 94 -7.073 1.404 9.139 1.00 0.26 C ATOM 1409 CD GLU A 94 -8.037 1.030 10.243 1.00 0.44 C ATOM 1410 OE1 GLU A 94 -8.977 0.255 9.976 1.00 0.59 O ATOM 1411 OE2 GLU A 94 -7.867 1.516 11.379 1.00 0.64 O ATOM 0 H GLU A 94 -7.610 0.935 6.541 1.00 0.11 H new ATOM 0 HA GLU A 94 -9.623 1.906 8.242 1.00 0.13 H new ATOM 0 HB2 GLU A 94 -6.798 2.816 7.555 1.00 0.15 H new ATOM 0 HB3 GLU A 94 -7.717 3.432 8.914 1.00 0.15 H new ATOM 0 HG2 GLU A 94 -6.901 0.534 8.505 1.00 0.26 H new ATOM 0 HG3 GLU A 94 -6.113 1.673 9.579 1.00 0.26 H new ATOM 1418 N GLN A 95 -9.001 3.697 5.620 1.00 0.12 N ATOM 1419 CA GLN A 95 -9.376 4.857 4.843 1.00 0.14 C ATOM 1420 C GLN A 95 -10.740 4.648 4.186 1.00 0.15 C ATOM 1421 O GLN A 95 -11.425 5.599 3.814 1.00 0.16 O ATOM 1422 CB GLN A 95 -8.314 5.052 3.768 1.00 0.13 C ATOM 1423 CG GLN A 95 -6.909 4.753 4.254 1.00 0.11 C ATOM 1424 CD GLN A 95 -6.396 5.773 5.241 1.00 0.14 C ATOM 1425 OE1 GLN A 95 -6.722 6.958 5.173 1.00 0.18 O ATOM 1426 NE2 GLN A 95 -5.606 5.304 6.183 1.00 0.13 N ATOM 0 H GLN A 95 -8.408 3.037 5.117 1.00 0.12 H new ATOM 0 HA GLN A 95 -9.445 5.733 5.488 1.00 0.14 H new ATOM 0 HB2 GLN A 95 -8.543 4.407 2.919 1.00 0.13 H new ATOM 0 HB3 GLN A 95 -8.356 6.080 3.408 1.00 0.13 H new ATOM 0 HG2 GLN A 95 -6.893 3.767 4.718 1.00 0.11 H new ATOM 0 HG3 GLN A 95 -6.235 4.713 3.398 1.00 0.11 H new ATOM 0 HE21 GLN A 95 -5.363 4.313 6.199 1.00 0.13 H new ATOM 0 HE22 GLN A 95 -5.236 5.931 6.898 1.00 0.13 H new ATOM 1435 N ILE A 96 -11.115 3.386 4.060 1.00 0.16 N ATOM 1436 CA ILE A 96 -12.279 2.975 3.295 1.00 0.19 C ATOM 1437 C ILE A 96 -13.596 3.286 4.008 1.00 0.24 C ATOM 1438 O ILE A 96 -13.718 3.147 5.224 1.00 0.25 O ATOM 1439 CB ILE A 96 -12.140 1.475 2.995 1.00 0.17 C ATOM 1440 CG1 ILE A 96 -10.806 1.265 2.309 1.00 0.15 C ATOM 1441 CG2 ILE A 96 -13.264 0.933 2.140 1.00 0.19 C ATOM 1442 CD1 ILE A 96 -10.714 1.902 0.937 1.00 0.19 C ATOM 0 H ILE A 96 -10.613 2.610 4.491 1.00 0.16 H new ATOM 0 HA ILE A 96 -12.315 3.545 2.367 1.00 0.19 H new ATOM 0 HB ILE A 96 -12.194 0.927 3.936 1.00 0.17 H new ATOM 0 HG12 ILE A 96 -10.016 1.671 2.941 1.00 0.15 H new ATOM 0 HG13 ILE A 96 -10.621 0.195 2.215 1.00 0.15 H new ATOM 0 HG21 ILE A 96 -13.107 -0.131 1.964 1.00 0.19 H new ATOM 0 HG22 ILE A 96 -14.215 1.080 2.653 1.00 0.19 H new ATOM 0 HG23 ILE A 96 -13.282 1.459 1.186 1.00 0.19 H new ATOM 0 HD11 ILE A 96 -9.730 1.708 0.511 1.00 0.19 H new ATOM 0 HD12 ILE A 96 -11.480 1.479 0.287 1.00 0.19 H new ATOM 0 HD13 ILE A 96 -10.866 2.978 1.024 1.00 0.19 H new ATOM 1454 N PRO A 97 -14.591 3.719 3.225 1.00 0.27 N ATOM 1455 CA PRO A 97 -15.884 4.201 3.722 1.00 0.33 C ATOM 1456 C PRO A 97 -16.848 3.090 4.156 1.00 0.35 C ATOM 1457 O PRO A 97 -17.704 2.657 3.380 1.00 0.36 O ATOM 1458 CB PRO A 97 -16.443 4.930 2.506 1.00 0.36 C ATOM 1459 CG PRO A 97 -15.912 4.147 1.365 1.00 0.33 C ATOM 1460 CD PRO A 97 -14.523 3.775 1.757 1.00 0.28 C ATOM 0 HA PRO A 97 -15.764 4.806 4.621 1.00 0.33 H new ATOM 0 HB2 PRO A 97 -17.533 4.944 2.511 1.00 0.36 H new ATOM 0 HB3 PRO A 97 -16.111 5.968 2.471 1.00 0.36 H new ATOM 0 HG2 PRO A 97 -16.519 3.261 1.179 1.00 0.33 H new ATOM 0 HG3 PRO A 97 -15.918 4.735 0.447 1.00 0.33 H new ATOM 0 HD2 PRO A 97 -14.228 2.816 1.331 1.00 0.28 H new ATOM 0 HD3 PRO A 97 -13.797 4.513 1.415 1.00 0.28 H new ATOM 1468 N GLY A 98 -16.707 2.630 5.390 1.00 0.36 N ATOM 1469 CA GLY A 98 -17.658 1.676 5.950 1.00 0.39 C ATOM 1470 C GLY A 98 -17.405 0.244 5.517 1.00 0.38 C ATOM 1471 O GLY A 98 -17.216 -0.641 6.355 1.00 0.42 O ATOM 0 H GLY A 98 -15.951 2.898 6.020 1.00 0.36 H new ATOM 0 HA2 GLY A 98 -17.618 1.731 7.038 1.00 0.39 H new ATOM 0 HA3 GLY A 98 -18.667 1.964 5.654 1.00 0.39 H new ATOM 1475 N ILE A 99 -17.416 0.022 4.207 1.00 0.34 N ATOM 1476 CA ILE A 99 -17.151 -1.294 3.620 1.00 0.34 C ATOM 1477 C ILE A 99 -15.811 -1.857 4.083 1.00 0.37 C ATOM 1478 O ILE A 99 -15.638 -3.070 4.195 1.00 0.59 O ATOM 1479 CB ILE A 99 -17.139 -1.222 2.080 1.00 0.32 C ATOM 1480 CG1 ILE A 99 -16.676 0.165 1.632 1.00 0.39 C ATOM 1481 CG2 ILE A 99 -18.513 -1.549 1.516 1.00 0.34 C ATOM 1482 CD1 ILE A 99 -15.865 0.166 0.359 1.00 0.29 C ATOM 0 H ILE A 99 -17.609 0.749 3.518 1.00 0.34 H new ATOM 0 HA ILE A 99 -17.954 -1.950 3.956 1.00 0.34 H new ATOM 0 HB ILE A 99 -16.439 -1.964 1.695 1.00 0.32 H new ATOM 0 HG12 ILE A 99 -17.551 0.800 1.493 1.00 0.39 H new ATOM 0 HG13 ILE A 99 -16.081 0.612 2.429 1.00 0.39 H new ATOM 0 HG21 ILE A 99 -18.483 -1.492 0.428 1.00 0.34 H new ATOM 0 HG22 ILE A 99 -18.801 -2.556 1.819 1.00 0.34 H new ATOM 0 HG23 ILE A 99 -19.242 -0.833 1.896 1.00 0.34 H new ATOM 0 HD11 ILE A 99 -15.577 1.188 0.112 1.00 0.29 H new ATOM 0 HD12 ILE A 99 -14.970 -0.440 0.497 1.00 0.29 H new ATOM 0 HD13 ILE A 99 -16.462 -0.249 -0.453 1.00 0.29 H new ATOM 1494 N GLY A 100 -14.872 -0.965 4.340 1.00 0.26 N ATOM 1495 CA GLY A 100 -13.561 -1.361 4.777 1.00 0.28 C ATOM 1496 C GLY A 100 -13.274 -0.814 6.153 1.00 0.56 C ATOM 1497 O GLY A 100 -12.434 -1.384 6.870 1.00 1.33 O ATOM 1498 OXT GLY A 100 -13.934 0.170 6.542 1.00 1.31 O ATOM 0 H GLY A 100 -15.002 0.043 4.251 1.00 0.26 H new ATOM 0 HA2 GLY A 100 -13.489 -2.449 4.789 1.00 0.28 H new ATOM 0 HA3 GLY A 100 -12.812 -1.000 4.072 1.00 0.28 H new TER 1502 GLY A 100