USER MOD reduce.3.24.130724 H: found=0, std=0, add=754, rem=0, adj=29 USER MOD reduce.3.24.130724 removed 754 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 82 HIS :FLIP no HD1:sc= -1.17 F(o=-5.2!,f=-3.3) USER MOD Set 1.2: A 91 HIS : no HD1:sc= -2.34! K(o=-3.3!,f=-4.2) USER MOD Set 1.3: A 95 GLN : amide:sc= 0.155 X(o=-3.3,f=-3.8) USER MOD Set 2.1: A 75 SER OG : rot 180:sc= -0.102 USER MOD Set 2.2: A 76 SER OG : rot 180:sc= 0.013 USER MOD Set 3.1: A 45 THR OG1 : rot 54:sc= 0.196 USER MOD Set 3.2: A 46 HIS :FLIP no HD1:sc= 0.2 F(o=-0.21,f=0.4) USER MOD Set 4.1: A 37 TYR OH : rot 180:sc= 0 USER MOD Set 4.2: A 42 SER OG : rot 77:sc= 0.7 USER MOD Single : A 1 GLY N :NH3+ -129:sc= 0.114 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 79:sc= 0.0327 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0174 USER MOD Single : A 8 THR OG1 : rot -60:sc= 0 USER MOD Single : A 9 SER OG : rot 86:sc= 1.23 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -3.58! C(o=-3.6!,f=-11!) USER MOD Single : A 23 THR OG1 : rot -9:sc= -1.24 USER MOD Single : A 25 LYS NZ :NH3+ 157:sc= 0 (180deg=-0.106) USER MOD Single : A 30 GLN : amide:sc= -2.32! C(o=-2.3!,f=-5.2!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= -0.0176 USER MOD Single : A 40 THR OG1 : rot 16:sc= 0.921 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot -145:sc= -2.73! USER MOD Single : A 65 HIS :FLIP no HD1:sc= -1.74 F(o=-3.1,f=-1.7) USER MOD Single : A 67 GLN : amide:sc= -3.98! C(o=-4!,f=-4!) USER MOD Single : A 68 THR OG1 : rot 93:sc= 0.358 USER MOD Single : A 70 THR OG1 : rot -85:sc= 1.64 USER MOD Single : A 73 ASN : amide:sc= 0 K(o=0,f=-0.77) USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.00237 USER MOD Single : A 84 THR OG1 : rot -163:sc= -0.913 USER MOD Single : A 86 HIS :FLIP no HD1:sc= -0.171 F(o=-0.84,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.739 12.863 -3.861 1.00 4.26 N ATOM 2 CA GLY A 1 -6.809 12.585 -2.877 1.00 3.40 C ATOM 3 C GLY A 1 -8.178 12.925 -3.426 1.00 2.51 C ATOM 4 O GLY A 1 -8.332 13.101 -4.637 1.00 2.92 O ATOM 0 H1 GLY A 1 -5.132 12.024 -3.960 1.00 4.26 H new ATOM 0 H2 GLY A 1 -6.165 13.093 -4.782 1.00 4.26 H new ATOM 0 H3 GLY A 1 -5.167 13.668 -3.534 1.00 4.26 H new ATOM 0 HA2 GLY A 1 -6.781 11.532 -2.597 1.00 3.40 H new ATOM 0 HA3 GLY A 1 -6.628 13.161 -1.970 1.00 3.40 H new ATOM 10 N SER A 2 -9.167 13.022 -2.538 1.00 1.84 N ATOM 11 CA SER A 2 -10.542 13.320 -2.925 1.00 1.44 C ATOM 12 C SER A 2 -11.052 12.302 -3.941 1.00 1.14 C ATOM 13 O SER A 2 -11.672 12.651 -4.947 1.00 1.80 O ATOM 14 CB SER A 2 -10.642 14.742 -3.482 1.00 1.89 C ATOM 15 OG SER A 2 -10.184 15.687 -2.528 1.00 2.47 O ATOM 0 H SER A 2 -9.037 12.896 -1.534 1.00 1.84 H new ATOM 0 HA SER A 2 -11.172 13.253 -2.038 1.00 1.44 H new ATOM 0 HB2 SER A 2 -10.051 14.823 -4.394 1.00 1.89 H new ATOM 0 HB3 SER A 2 -11.675 14.961 -3.751 1.00 1.89 H new ATOM 0 HG SER A 2 -10.254 16.590 -2.902 1.00 2.47 H new ATOM 21 N THR A 3 -10.770 11.040 -3.674 1.00 0.93 N ATOM 22 CA THR A 3 -11.169 9.953 -4.546 1.00 0.78 C ATOM 23 C THR A 3 -11.331 8.679 -3.721 1.00 0.84 C ATOM 24 O THR A 3 -10.597 8.463 -2.761 1.00 1.82 O ATOM 25 CB THR A 3 -10.120 9.732 -5.660 1.00 0.67 C ATOM 26 OG1 THR A 3 -9.931 10.944 -6.406 1.00 0.74 O ATOM 27 CG2 THR A 3 -10.539 8.620 -6.609 1.00 0.97 C ATOM 0 H THR A 3 -10.257 10.740 -2.845 1.00 0.93 H new ATOM 0 HA THR A 3 -12.118 10.208 -5.018 1.00 0.78 H new ATOM 0 HB THR A 3 -9.186 9.441 -5.179 1.00 0.67 H new ATOM 0 HG1 THR A 3 -9.350 11.551 -5.902 1.00 0.74 H new ATOM 0 HG21 THR A 3 -9.778 8.493 -7.379 1.00 0.97 H new ATOM 0 HG22 THR A 3 -10.651 7.690 -6.052 1.00 0.97 H new ATOM 0 HG23 THR A 3 -11.489 8.880 -7.077 1.00 0.97 H new ATOM 35 N ALA A 4 -12.309 7.861 -4.059 1.00 0.63 N ATOM 36 CA ALA A 4 -12.509 6.609 -3.352 1.00 0.52 C ATOM 37 C ALA A 4 -13.083 5.555 -4.273 1.00 0.42 C ATOM 38 O ALA A 4 -12.556 4.452 -4.333 1.00 0.34 O ATOM 39 CB ALA A 4 -13.416 6.813 -2.147 1.00 0.61 C ATOM 0 H ALA A 4 -12.973 8.038 -4.813 1.00 0.63 H new ATOM 0 HA ALA A 4 -11.538 6.261 -2.999 1.00 0.52 H new ATOM 0 HB1 ALA A 4 -13.554 5.863 -1.630 1.00 0.61 H new ATOM 0 HB2 ALA A 4 -12.961 7.533 -1.467 1.00 0.61 H new ATOM 0 HB3 ALA A 4 -14.384 7.189 -2.479 1.00 0.61 H new ATOM 45 N THR A 5 -14.143 5.908 -5.001 1.00 0.48 N ATOM 46 CA THR A 5 -14.821 4.989 -5.924 1.00 0.48 C ATOM 47 C THR A 5 -13.833 4.288 -6.852 1.00 0.39 C ATOM 48 O THR A 5 -14.099 3.197 -7.343 1.00 0.42 O ATOM 49 CB THR A 5 -15.872 5.752 -6.751 1.00 0.58 C ATOM 50 OG1 THR A 5 -16.664 6.568 -5.878 1.00 0.70 O ATOM 51 CG2 THR A 5 -16.783 4.796 -7.508 1.00 0.66 C ATOM 0 H THR A 5 -14.558 6.839 -4.969 1.00 0.48 H new ATOM 0 HA THR A 5 -15.315 4.223 -5.326 1.00 0.48 H new ATOM 0 HB THR A 5 -15.348 6.373 -7.477 1.00 0.58 H new ATOM 0 HG1 THR A 5 -17.332 7.056 -6.403 1.00 0.70 H new ATOM 0 HG21 THR A 5 -17.513 5.367 -8.082 1.00 0.66 H new ATOM 0 HG22 THR A 5 -16.187 4.185 -8.186 1.00 0.66 H new ATOM 0 HG23 THR A 5 -17.302 4.151 -6.800 1.00 0.66 H new ATOM 59 N LEU A 6 -12.692 4.913 -7.061 1.00 0.30 N ATOM 60 CA LEU A 6 -11.609 4.310 -7.814 1.00 0.23 C ATOM 61 C LEU A 6 -11.218 2.962 -7.218 1.00 0.22 C ATOM 62 O LEU A 6 -11.417 1.918 -7.838 1.00 0.31 O ATOM 63 CB LEU A 6 -10.411 5.260 -7.832 1.00 0.21 C ATOM 64 CG LEU A 6 -9.102 4.669 -8.344 1.00 0.23 C ATOM 65 CD1 LEU A 6 -9.269 4.134 -9.757 1.00 0.29 C ATOM 66 CD2 LEU A 6 -8.010 5.724 -8.294 1.00 0.29 C ATOM 0 H LEU A 6 -12.489 5.851 -6.715 1.00 0.30 H new ATOM 0 HA LEU A 6 -11.943 4.136 -8.837 1.00 0.23 H new ATOM 0 HB2 LEU A 6 -10.664 6.122 -8.449 1.00 0.21 H new ATOM 0 HB3 LEU A 6 -10.249 5.629 -6.819 1.00 0.21 H new ATOM 0 HG LEU A 6 -8.817 3.835 -7.703 1.00 0.23 H new ATOM 0 HD11 LEU A 6 -8.323 3.717 -10.102 1.00 0.29 H new ATOM 0 HD12 LEU A 6 -10.032 3.356 -9.764 1.00 0.29 H new ATOM 0 HD13 LEU A 6 -9.572 4.945 -10.420 1.00 0.29 H new ATOM 0 HD21 LEU A 6 -7.076 5.298 -8.661 1.00 0.29 H new ATOM 0 HD22 LEU A 6 -8.293 6.571 -8.919 1.00 0.29 H new ATOM 0 HD23 LEU A 6 -7.876 6.061 -7.266 1.00 0.29 H new ATOM 78 N LEU A 7 -10.680 2.984 -6.010 1.00 0.16 N ATOM 79 CA LEU A 7 -10.272 1.757 -5.353 1.00 0.15 C ATOM 80 C LEU A 7 -11.450 1.089 -4.675 1.00 0.20 C ATOM 81 O LEU A 7 -11.534 -0.125 -4.610 1.00 0.22 O ATOM 82 CB LEU A 7 -9.179 2.040 -4.334 1.00 0.14 C ATOM 83 CG LEU A 7 -7.932 1.180 -4.511 1.00 0.15 C ATOM 84 CD1 LEU A 7 -8.259 -0.255 -4.137 1.00 0.17 C ATOM 85 CD2 LEU A 7 -7.431 1.253 -5.945 1.00 0.19 C ATOM 0 H LEU A 7 -10.517 3.833 -5.469 1.00 0.16 H new ATOM 0 HA LEU A 7 -9.882 1.081 -6.114 1.00 0.15 H new ATOM 0 HB2 LEU A 7 -8.896 3.091 -4.401 1.00 0.14 H new ATOM 0 HB3 LEU A 7 -9.579 1.881 -3.333 1.00 0.14 H new ATOM 0 HG LEU A 7 -7.142 1.554 -3.859 1.00 0.15 H new ATOM 0 HD11 LEU A 7 -7.371 -0.875 -4.262 1.00 0.17 H new ATOM 0 HD12 LEU A 7 -8.586 -0.295 -3.098 1.00 0.17 H new ATOM 0 HD13 LEU A 7 -9.055 -0.627 -4.783 1.00 0.17 H new ATOM 0 HD21 LEU A 7 -6.541 0.633 -6.051 1.00 0.19 H new ATOM 0 HD22 LEU A 7 -8.207 0.893 -6.620 1.00 0.19 H new ATOM 0 HD23 LEU A 7 -7.186 2.286 -6.193 1.00 0.19 H new ATOM 97 N THR A 8 -12.363 1.898 -4.194 1.00 0.24 N ATOM 98 CA THR A 8 -13.542 1.423 -3.478 1.00 0.31 C ATOM 99 C THR A 8 -14.365 0.469 -4.342 1.00 0.35 C ATOM 100 O THR A 8 -14.990 -0.461 -3.832 1.00 0.38 O ATOM 101 CB THR A 8 -14.394 2.618 -3.021 1.00 0.36 C ATOM 102 OG1 THR A 8 -13.732 3.299 -1.947 1.00 0.38 O ATOM 103 CG2 THR A 8 -15.796 2.206 -2.594 1.00 0.45 C ATOM 0 H THR A 8 -12.316 2.913 -4.284 1.00 0.24 H new ATOM 0 HA THR A 8 -13.212 0.869 -2.599 1.00 0.31 H new ATOM 0 HB THR A 8 -14.505 3.286 -3.875 1.00 0.36 H new ATOM 0 HG1 THR A 8 -13.609 2.683 -1.195 1.00 0.38 H new ATOM 0 HG21 THR A 8 -16.355 3.088 -2.281 1.00 0.45 H new ATOM 0 HG22 THR A 8 -16.307 1.731 -3.432 1.00 0.45 H new ATOM 0 HG23 THR A 8 -15.732 1.503 -1.763 1.00 0.45 H new ATOM 111 N SER A 9 -14.325 0.675 -5.652 1.00 0.36 N ATOM 112 CA SER A 9 -14.990 -0.222 -6.584 1.00 0.42 C ATOM 113 C SER A 9 -14.351 -1.611 -6.528 1.00 0.39 C ATOM 114 O SER A 9 -14.986 -2.615 -6.847 1.00 0.43 O ATOM 115 CB SER A 9 -14.928 0.356 -7.997 1.00 0.49 C ATOM 116 OG SER A 9 -15.846 1.428 -8.149 1.00 1.16 O ATOM 0 H SER A 9 -13.838 1.456 -6.092 1.00 0.36 H new ATOM 0 HA SER A 9 -16.038 -0.322 -6.301 1.00 0.42 H new ATOM 0 HB2 SER A 9 -13.917 0.706 -8.207 1.00 0.49 H new ATOM 0 HB3 SER A 9 -15.152 -0.425 -8.723 1.00 0.49 H new ATOM 0 HG SER A 9 -15.428 2.262 -7.847 1.00 1.16 H new ATOM 122 N LYS A 10 -13.089 -1.657 -6.114 1.00 0.33 N ATOM 123 CA LYS A 10 -12.401 -2.917 -5.875 1.00 0.31 C ATOM 124 C LYS A 10 -12.908 -3.538 -4.581 1.00 0.28 C ATOM 125 O LYS A 10 -13.490 -4.618 -4.596 1.00 0.29 O ATOM 126 CB LYS A 10 -10.878 -2.699 -5.773 1.00 0.27 C ATOM 127 CG LYS A 10 -10.010 -3.919 -6.107 1.00 0.34 C ATOM 128 CD LYS A 10 -10.794 -5.218 -6.098 1.00 0.75 C ATOM 129 CE LYS A 10 -11.377 -5.557 -7.457 1.00 0.63 C ATOM 130 NZ LYS A 10 -10.366 -6.163 -8.362 1.00 0.77 N ATOM 0 H LYS A 10 -12.520 -0.829 -5.937 1.00 0.33 H new ATOM 0 HA LYS A 10 -12.604 -3.584 -6.713 1.00 0.31 H new ATOM 0 HB2 LYS A 10 -10.600 -1.884 -6.441 1.00 0.27 H new ATOM 0 HB3 LYS A 10 -10.643 -2.375 -4.759 1.00 0.27 H new ATOM 0 HG2 LYS A 10 -9.558 -3.780 -7.089 1.00 0.34 H new ATOM 0 HG3 LYS A 10 -9.194 -3.987 -5.387 1.00 0.34 H new ATOM 0 HD2 LYS A 10 -10.142 -6.029 -5.774 1.00 0.75 H new ATOM 0 HD3 LYS A 10 -11.601 -5.146 -5.368 1.00 0.75 H new ATOM 0 HE2 LYS A 10 -12.211 -6.247 -7.331 1.00 0.63 H new ATOM 0 HE3 LYS A 10 -11.778 -4.653 -7.915 1.00 0.63 H new ATOM 0 HZ1 LYS A 10 -10.806 -6.379 -9.279 1.00 0.77 H new ATOM 0 HZ2 LYS A 10 -9.582 -5.495 -8.503 1.00 0.77 H new ATOM 0 HZ3 LYS A 10 -10.002 -7.040 -7.938 1.00 0.77 H new ATOM 144 N LEU A 11 -12.703 -2.831 -3.473 1.00 0.24 N ATOM 145 CA LEU A 11 -13.010 -3.367 -2.140 1.00 0.23 C ATOM 146 C LEU A 11 -14.471 -3.761 -2.017 1.00 0.27 C ATOM 147 O LEU A 11 -14.822 -4.616 -1.207 1.00 0.28 O ATOM 148 CB LEU A 11 -12.663 -2.368 -1.032 1.00 0.21 C ATOM 149 CG LEU A 11 -11.203 -1.929 -0.972 1.00 0.17 C ATOM 150 CD1 LEU A 11 -10.302 -3.075 -1.376 1.00 0.16 C ATOM 151 CD2 LEU A 11 -10.964 -0.724 -1.859 1.00 0.19 C ATOM 0 H LEU A 11 -12.325 -1.884 -3.467 1.00 0.24 H new ATOM 0 HA LEU A 11 -12.392 -4.256 -2.019 1.00 0.23 H new ATOM 0 HB2 LEU A 11 -13.285 -1.482 -1.159 1.00 0.21 H new ATOM 0 HB3 LEU A 11 -12.930 -2.810 -0.072 1.00 0.21 H new ATOM 0 HG LEU A 11 -10.969 -1.642 0.053 1.00 0.17 H new ATOM 0 HD11 LEU A 11 -9.262 -2.753 -1.331 1.00 0.16 H new ATOM 0 HD12 LEU A 11 -10.453 -3.913 -0.696 1.00 0.16 H new ATOM 0 HD13 LEU A 11 -10.542 -3.385 -2.393 1.00 0.16 H new ATOM 0 HD21 LEU A 11 -9.916 -0.430 -1.799 1.00 0.19 H new ATOM 0 HD22 LEU A 11 -11.212 -0.976 -2.890 1.00 0.19 H new ATOM 0 HD23 LEU A 11 -11.592 0.103 -1.527 1.00 0.19 H new ATOM 163 N ALA A 12 -15.308 -3.134 -2.821 1.00 0.30 N ATOM 164 CA ALA A 12 -16.728 -3.454 -2.868 1.00 0.35 C ATOM 165 C ALA A 12 -16.951 -4.921 -3.220 1.00 0.36 C ATOM 166 O ALA A 12 -17.963 -5.516 -2.854 1.00 0.40 O ATOM 167 CB ALA A 12 -17.411 -2.573 -3.898 1.00 0.38 C ATOM 0 H ALA A 12 -15.027 -2.390 -3.460 1.00 0.30 H new ATOM 0 HA ALA A 12 -17.154 -3.272 -1.881 1.00 0.35 H new ATOM 0 HB1 ALA A 12 -18.474 -2.812 -3.934 1.00 0.38 H new ATOM 0 HB2 ALA A 12 -17.284 -1.526 -3.623 1.00 0.38 H new ATOM 0 HB3 ALA A 12 -16.967 -2.747 -4.878 1.00 0.38 H new ATOM 173 N GLY A 13 -15.998 -5.489 -3.942 1.00 0.35 N ATOM 174 CA GLY A 13 -16.086 -6.871 -4.346 1.00 0.37 C ATOM 175 C GLY A 13 -15.482 -7.815 -3.324 1.00 0.34 C ATOM 176 O GLY A 13 -15.671 -9.029 -3.400 1.00 0.38 O ATOM 0 H GLY A 13 -15.156 -5.008 -4.258 1.00 0.35 H new ATOM 0 HA2 GLY A 13 -17.132 -7.134 -4.505 1.00 0.37 H new ATOM 0 HA3 GLY A 13 -15.576 -7.000 -5.301 1.00 0.37 H new ATOM 180 N LEU A 14 -14.761 -7.262 -2.357 1.00 0.29 N ATOM 181 CA LEU A 14 -14.052 -8.066 -1.383 1.00 0.26 C ATOM 182 C LEU A 14 -14.706 -8.041 -0.032 1.00 0.26 C ATOM 183 O LEU A 14 -15.676 -7.326 0.220 1.00 0.29 O ATOM 184 CB LEU A 14 -12.636 -7.555 -1.184 1.00 0.23 C ATOM 185 CG LEU A 14 -11.675 -7.753 -2.336 1.00 0.24 C ATOM 186 CD1 LEU A 14 -12.083 -8.942 -3.186 1.00 0.28 C ATOM 187 CD2 LEU A 14 -11.586 -6.481 -3.132 1.00 0.24 C ATOM 0 H LEU A 14 -14.655 -6.255 -2.230 1.00 0.29 H new ATOM 0 HA LEU A 14 -14.060 -9.080 -1.783 1.00 0.26 H new ATOM 0 HB2 LEU A 14 -12.687 -6.489 -0.962 1.00 0.23 H new ATOM 0 HB3 LEU A 14 -12.218 -8.044 -0.304 1.00 0.23 H new ATOM 0 HG LEU A 14 -10.681 -7.981 -1.950 1.00 0.24 H new ATOM 0 HD11 LEU A 14 -11.376 -9.062 -4.007 1.00 0.28 H new ATOM 0 HD12 LEU A 14 -12.085 -9.844 -2.574 1.00 0.28 H new ATOM 0 HD13 LEU A 14 -13.082 -8.775 -3.589 1.00 0.28 H new ATOM 0 HD21 LEU A 14 -10.894 -6.619 -3.963 1.00 0.24 H new ATOM 0 HD22 LEU A 14 -12.572 -6.224 -3.519 1.00 0.24 H new ATOM 0 HD23 LEU A 14 -11.227 -5.675 -2.492 1.00 0.24 H new ATOM 199 N THR A 15 -14.139 -8.854 0.820 1.00 0.25 N ATOM 200 CA THR A 15 -14.369 -8.794 2.238 1.00 0.26 C ATOM 201 C THR A 15 -13.160 -8.109 2.833 1.00 0.24 C ATOM 202 O THR A 15 -12.161 -7.982 2.134 1.00 0.21 O ATOM 203 CB THR A 15 -14.510 -10.214 2.809 1.00 0.28 C ATOM 204 OG1 THR A 15 -13.252 -10.905 2.721 1.00 0.27 O ATOM 205 CG2 THR A 15 -15.550 -10.981 2.016 1.00 0.31 C ATOM 0 H THR A 15 -13.491 -9.591 0.541 1.00 0.25 H new ATOM 0 HA THR A 15 -15.286 -8.253 2.472 1.00 0.26 H new ATOM 0 HB THR A 15 -14.816 -10.146 3.853 1.00 0.28 H new ATOM 0 HG1 THR A 15 -13.349 -11.808 3.088 1.00 0.27 H new ATOM 0 HG21 THR A 15 -15.648 -11.988 2.423 1.00 0.31 H new ATOM 0 HG22 THR A 15 -16.509 -10.468 2.082 1.00 0.31 H new ATOM 0 HG23 THR A 15 -15.241 -11.040 0.972 1.00 0.31 H new ATOM 213 N ALA A 16 -13.225 -7.676 4.084 1.00 0.26 N ATOM 214 CA ALA A 16 -12.103 -6.962 4.695 1.00 0.26 C ATOM 215 C ALA A 16 -10.777 -7.672 4.420 1.00 0.23 C ATOM 216 O ALA A 16 -9.795 -7.034 4.066 1.00 0.23 O ATOM 217 CB ALA A 16 -12.321 -6.805 6.192 1.00 0.31 C ATOM 0 H ALA A 16 -14.032 -7.803 4.694 1.00 0.26 H new ATOM 0 HA ALA A 16 -12.053 -5.971 4.243 1.00 0.26 H new ATOM 0 HB1 ALA A 16 -11.477 -6.272 6.629 1.00 0.31 H new ATOM 0 HB2 ALA A 16 -13.237 -6.241 6.369 1.00 0.31 H new ATOM 0 HB3 ALA A 16 -12.406 -7.789 6.653 1.00 0.31 H new ATOM 223 N THR A 17 -10.782 -8.997 4.525 1.00 0.24 N ATOM 224 CA THR A 17 -9.593 -9.800 4.294 1.00 0.24 C ATOM 225 C THR A 17 -9.114 -9.716 2.841 1.00 0.22 C ATOM 226 O THR A 17 -7.922 -9.564 2.583 1.00 0.28 O ATOM 227 CB THR A 17 -9.846 -11.271 4.672 1.00 0.27 C ATOM 228 OG1 THR A 17 -10.183 -11.367 6.064 1.00 0.34 O ATOM 229 CG2 THR A 17 -8.626 -12.123 4.381 1.00 0.30 C ATOM 0 H THR A 17 -11.609 -9.540 4.772 1.00 0.24 H new ATOM 0 HA THR A 17 -8.808 -9.392 4.931 1.00 0.24 H new ATOM 0 HB THR A 17 -10.676 -11.640 4.070 1.00 0.27 H new ATOM 0 HG1 THR A 17 -10.344 -12.305 6.298 1.00 0.34 H new ATOM 0 HG21 THR A 17 -8.830 -13.158 4.657 1.00 0.30 H new ATOM 0 HG22 THR A 17 -8.391 -12.071 3.318 1.00 0.30 H new ATOM 0 HG23 THR A 17 -7.778 -11.754 4.959 1.00 0.30 H new ATOM 237 N GLU A 18 -10.032 -9.809 1.893 1.00 0.20 N ATOM 238 CA GLU A 18 -9.679 -9.740 0.497 1.00 0.19 C ATOM 239 C GLU A 18 -9.325 -8.313 0.109 1.00 0.17 C ATOM 240 O GLU A 18 -8.531 -8.081 -0.799 1.00 0.16 O ATOM 241 CB GLU A 18 -10.832 -10.260 -0.336 1.00 0.23 C ATOM 242 CG GLU A 18 -11.200 -11.695 -0.056 1.00 0.27 C ATOM 243 CD GLU A 18 -12.370 -12.148 -0.895 1.00 0.33 C ATOM 244 OE1 GLU A 18 -12.158 -12.931 -1.841 1.00 0.47 O ATOM 245 OE2 GLU A 18 -13.508 -11.726 -0.615 1.00 0.43 O ATOM 0 H GLU A 18 -11.028 -9.933 2.072 1.00 0.20 H new ATOM 0 HA GLU A 18 -8.802 -10.360 0.312 1.00 0.19 H new ATOM 0 HB2 GLU A 18 -11.705 -9.632 -0.159 1.00 0.23 H new ATOM 0 HB3 GLU A 18 -10.577 -10.162 -1.391 1.00 0.23 H new ATOM 0 HG2 GLU A 18 -10.341 -12.336 -0.254 1.00 0.27 H new ATOM 0 HG3 GLU A 18 -11.445 -11.808 1.000 1.00 0.27 H new ATOM 252 N GLN A 19 -9.920 -7.358 0.810 1.00 0.16 N ATOM 253 CA GLN A 19 -9.571 -5.959 0.653 1.00 0.16 C ATOM 254 C GLN A 19 -8.126 -5.740 1.070 1.00 0.15 C ATOM 255 O GLN A 19 -7.407 -4.935 0.474 1.00 0.17 O ATOM 256 CB GLN A 19 -10.516 -5.106 1.490 1.00 0.18 C ATOM 257 CG GLN A 19 -11.958 -5.276 1.075 1.00 0.20 C ATOM 258 CD GLN A 19 -12.937 -4.533 1.951 1.00 0.23 C ATOM 259 OE1 GLN A 19 -12.676 -4.273 3.121 1.00 0.25 O ATOM 260 NE2 GLN A 19 -14.095 -4.231 1.393 1.00 0.24 N ATOM 0 H GLN A 19 -10.653 -7.532 1.498 1.00 0.16 H new ATOM 0 HA GLN A 19 -9.672 -5.667 -0.392 1.00 0.16 H new ATOM 0 HB2 GLN A 19 -10.409 -5.373 2.541 1.00 0.18 H new ATOM 0 HB3 GLN A 19 -10.234 -4.057 1.397 1.00 0.18 H new ATOM 0 HG2 GLN A 19 -12.073 -4.934 0.047 1.00 0.20 H new ATOM 0 HG3 GLN A 19 -12.207 -6.337 1.087 1.00 0.20 H new ATOM 0 HE21 GLN A 19 -14.267 -4.467 0.416 1.00 0.24 H new ATOM 0 HE22 GLN A 19 -14.817 -3.762 1.939 1.00 0.24 H new ATOM 269 N ARG A 20 -7.706 -6.466 2.099 1.00 0.18 N ATOM 270 CA ARG A 20 -6.290 -6.509 2.468 1.00 0.22 C ATOM 271 C ARG A 20 -5.497 -7.038 1.291 1.00 0.18 C ATOM 272 O ARG A 20 -4.537 -6.426 0.842 1.00 0.24 O ATOM 273 CB ARG A 20 -6.033 -7.443 3.655 1.00 0.38 C ATOM 274 CG ARG A 20 -7.088 -7.381 4.731 1.00 0.64 C ATOM 275 CD ARG A 20 -6.790 -8.332 5.877 1.00 0.46 C ATOM 276 NE ARG A 20 -5.585 -7.961 6.619 1.00 0.96 N ATOM 277 CZ ARG A 20 -5.238 -8.498 7.788 1.00 1.11 C ATOM 278 NH1 ARG A 20 -5.981 -9.453 8.332 1.00 0.94 N ATOM 279 NH2 ARG A 20 -4.146 -8.085 8.417 1.00 1.77 N ATOM 0 H ARG A 20 -8.317 -7.030 2.690 1.00 0.18 H new ATOM 0 HA ARG A 20 -5.990 -5.498 2.745 1.00 0.22 H new ATOM 0 HB2 ARG A 20 -5.964 -8.467 3.288 1.00 0.38 H new ATOM 0 HB3 ARG A 20 -5.067 -7.196 4.095 1.00 0.38 H new ATOM 0 HG2 ARG A 20 -7.156 -6.363 5.114 1.00 0.64 H new ATOM 0 HG3 ARG A 20 -8.059 -7.625 4.301 1.00 0.64 H new ATOM 0 HD2 ARG A 20 -7.640 -8.351 6.559 1.00 0.46 H new ATOM 0 HD3 ARG A 20 -6.674 -9.342 5.485 1.00 0.46 H new ATOM 0 HE ARG A 20 -4.974 -7.249 6.218 1.00 0.96 H new ATOM 0 HH11 ARG A 20 -6.822 -9.779 7.855 1.00 0.94 H new ATOM 0 HH12 ARG A 20 -5.712 -9.861 9.227 1.00 0.94 H new ATOM 0 HH21 ARG A 20 -3.567 -7.353 8.006 1.00 1.77 H new ATOM 0 HH22 ARG A 20 -3.885 -8.500 9.312 1.00 1.77 H new ATOM 293 N ALA A 21 -5.957 -8.171 0.784 1.00 0.19 N ATOM 294 CA ALA A 21 -5.250 -8.921 -0.250 1.00 0.19 C ATOM 295 C ALA A 21 -5.032 -8.105 -1.518 1.00 0.16 C ATOM 296 O ALA A 21 -3.940 -8.115 -2.093 1.00 0.19 O ATOM 297 CB ALA A 21 -6.008 -10.200 -0.572 1.00 0.21 C ATOM 0 H ALA A 21 -6.834 -8.600 1.077 1.00 0.19 H new ATOM 0 HA ALA A 21 -4.264 -9.166 0.144 1.00 0.19 H new ATOM 0 HB1 ALA A 21 -5.475 -10.754 -1.344 1.00 0.21 H new ATOM 0 HB2 ALA A 21 -6.086 -10.813 0.326 1.00 0.21 H new ATOM 0 HB3 ALA A 21 -7.007 -9.951 -0.929 1.00 0.21 H new ATOM 303 N VAL A 22 -6.058 -7.388 -1.940 1.00 0.12 N ATOM 304 CA VAL A 22 -6.018 -6.683 -3.215 1.00 0.12 C ATOM 305 C VAL A 22 -5.012 -5.539 -3.220 1.00 0.08 C ATOM 306 O VAL A 22 -4.257 -5.391 -4.179 1.00 0.10 O ATOM 307 CB VAL A 22 -7.406 -6.163 -3.639 1.00 0.15 C ATOM 308 CG1 VAL A 22 -8.304 -7.318 -4.045 1.00 0.19 C ATOM 309 CG2 VAL A 22 -8.050 -5.365 -2.518 1.00 0.16 C ATOM 0 H VAL A 22 -6.929 -7.277 -1.422 1.00 0.12 H new ATOM 0 HA VAL A 22 -5.691 -7.423 -3.945 1.00 0.12 H new ATOM 0 HB VAL A 22 -7.274 -5.504 -4.497 1.00 0.15 H new ATOM 0 HG11 VAL A 22 -9.280 -6.933 -4.341 1.00 0.19 H new ATOM 0 HG12 VAL A 22 -7.854 -7.851 -4.883 1.00 0.19 H new ATOM 0 HG13 VAL A 22 -8.423 -8.000 -3.203 1.00 0.19 H new ATOM 0 HG21 VAL A 22 -9.028 -5.009 -2.841 1.00 0.16 H new ATOM 0 HG22 VAL A 22 -8.167 -6.000 -1.640 1.00 0.16 H new ATOM 0 HG23 VAL A 22 -7.418 -4.513 -2.268 1.00 0.16 H new ATOM 319 N THR A 23 -4.976 -4.722 -2.180 1.00 0.06 N ATOM 320 CA THR A 23 -3.977 -3.676 -2.145 1.00 0.04 C ATOM 321 C THR A 23 -2.736 -4.111 -1.417 1.00 0.05 C ATOM 322 O THR A 23 -1.759 -3.399 -1.418 1.00 0.11 O ATOM 323 CB THR A 23 -4.476 -2.344 -1.601 1.00 0.06 C ATOM 324 OG1 THR A 23 -3.400 -1.410 -1.528 1.00 0.09 O ATOM 325 CG2 THR A 23 -5.131 -2.482 -0.246 1.00 0.05 C ATOM 0 H THR A 23 -5.604 -4.761 -1.377 1.00 0.06 H new ATOM 0 HA THR A 23 -3.730 -3.500 -3.192 1.00 0.04 H new ATOM 0 HB THR A 23 -5.235 -1.979 -2.293 1.00 0.06 H new ATOM 0 HG1 THR A 23 -2.554 -1.871 -1.709 1.00 0.09 H new ATOM 0 HG21 THR A 23 -5.469 -1.504 0.096 1.00 0.05 H new ATOM 0 HG22 THR A 23 -5.985 -3.155 -0.322 1.00 0.05 H new ATOM 0 HG23 THR A 23 -4.412 -2.887 0.466 1.00 0.05 H new ATOM 333 N ARG A 24 -2.756 -5.288 -0.815 1.00 0.04 N ATOM 334 CA ARG A 24 -1.509 -5.939 -0.448 1.00 0.05 C ATOM 335 C ARG A 24 -0.746 -6.187 -1.724 1.00 0.08 C ATOM 336 O ARG A 24 0.473 -6.295 -1.742 1.00 0.17 O ATOM 337 CB ARG A 24 -1.769 -7.257 0.277 1.00 0.06 C ATOM 338 CG ARG A 24 -0.561 -8.170 0.303 1.00 0.17 C ATOM 339 CD ARG A 24 -0.941 -9.613 0.037 1.00 0.27 C ATOM 340 NE ARG A 24 -1.841 -9.752 -1.112 1.00 1.17 N ATOM 341 CZ ARG A 24 -2.060 -10.899 -1.754 1.00 1.52 C ATOM 342 NH1 ARG A 24 -1.452 -12.011 -1.364 1.00 1.37 N ATOM 343 NH2 ARG A 24 -2.894 -10.938 -2.786 1.00 2.38 N ATOM 0 H ARG A 24 -3.602 -5.804 -0.574 1.00 0.04 H new ATOM 0 HA ARG A 24 -0.940 -5.306 0.233 1.00 0.05 H new ATOM 0 HB2 ARG A 24 -2.080 -7.047 1.300 1.00 0.06 H new ATOM 0 HB3 ARG A 24 -2.597 -7.774 -0.208 1.00 0.06 H new ATOM 0 HG2 ARG A 24 0.160 -7.840 -0.445 1.00 0.17 H new ATOM 0 HG3 ARG A 24 -0.070 -8.096 1.273 1.00 0.17 H new ATOM 0 HD2 ARG A 24 -0.038 -10.197 -0.140 1.00 0.27 H new ATOM 0 HD3 ARG A 24 -1.421 -10.029 0.923 1.00 0.27 H new ATOM 0 HE ARG A 24 -2.330 -8.919 -1.440 1.00 1.17 H new ATOM 0 HH11 ARG A 24 -0.813 -11.991 -0.569 1.00 1.37 H new ATOM 0 HH12 ARG A 24 -1.623 -12.886 -1.859 1.00 1.37 H new ATOM 0 HH21 ARG A 24 -3.369 -10.088 -3.090 1.00 2.38 H new ATOM 0 HH22 ARG A 24 -3.059 -11.818 -3.275 1.00 2.38 H new ATOM 357 N LYS A 25 -1.507 -6.229 -2.798 1.00 0.05 N ATOM 358 CA LYS A 25 -0.990 -6.406 -4.111 1.00 0.08 C ATOM 359 C LYS A 25 -0.773 -5.026 -4.751 1.00 0.07 C ATOM 360 O LYS A 25 0.171 -4.834 -5.514 1.00 0.11 O ATOM 361 CB LYS A 25 -1.987 -7.276 -4.889 1.00 0.12 C ATOM 362 CG LYS A 25 -2.018 -7.058 -6.387 1.00 0.22 C ATOM 363 CD LYS A 25 -0.684 -7.368 -7.049 1.00 0.50 C ATOM 364 CE LYS A 25 -0.769 -7.249 -8.563 1.00 0.68 C ATOM 365 NZ LYS A 25 -1.108 -5.869 -9.001 1.00 1.33 N ATOM 0 H LYS A 25 -2.522 -6.138 -2.766 1.00 0.05 H new ATOM 0 HA LYS A 25 -0.024 -6.911 -4.111 1.00 0.08 H new ATOM 0 HB2 LYS A 25 -1.754 -8.323 -4.697 1.00 0.12 H new ATOM 0 HB3 LYS A 25 -2.986 -7.094 -4.493 1.00 0.12 H new ATOM 0 HG2 LYS A 25 -2.793 -7.687 -6.826 1.00 0.22 H new ATOM 0 HG3 LYS A 25 -2.291 -6.023 -6.595 1.00 0.22 H new ATOM 0 HD2 LYS A 25 0.077 -6.685 -6.672 1.00 0.50 H new ATOM 0 HD3 LYS A 25 -0.369 -8.376 -6.780 1.00 0.50 H new ATOM 0 HE2 LYS A 25 0.184 -7.544 -9.003 1.00 0.68 H new ATOM 0 HE3 LYS A 25 -1.522 -7.942 -8.938 1.00 0.68 H new ATOM 0 HZ1 LYS A 25 -0.785 -5.726 -9.979 1.00 1.33 H new ATOM 0 HZ2 LYS A 25 -2.138 -5.733 -8.953 1.00 1.33 H new ATOM 0 HZ3 LYS A 25 -0.639 -5.182 -8.377 1.00 1.33 H new ATOM 379 N LEU A 26 -1.637 -4.053 -4.421 1.00 0.04 N ATOM 380 CA LEU A 26 -1.485 -2.690 -4.929 1.00 0.04 C ATOM 381 C LEU A 26 -0.292 -1.979 -4.285 1.00 0.04 C ATOM 382 O LEU A 26 0.572 -1.485 -5.000 1.00 0.04 O ATOM 383 CB LEU A 26 -2.795 -1.908 -4.736 1.00 0.04 C ATOM 384 CG LEU A 26 -2.793 -0.419 -5.101 1.00 0.04 C ATOM 385 CD1 LEU A 26 -2.244 0.389 -3.944 1.00 0.05 C ATOM 386 CD2 LEU A 26 -2.023 -0.157 -6.385 1.00 0.04 C ATOM 0 H LEU A 26 -2.441 -4.188 -3.808 1.00 0.04 H new ATOM 0 HA LEU A 26 -1.274 -2.739 -5.997 1.00 0.04 H new ATOM 0 HB2 LEU A 26 -3.569 -2.398 -5.327 1.00 0.04 H new ATOM 0 HB3 LEU A 26 -3.089 -1.997 -3.690 1.00 0.04 H new ATOM 0 HG LEU A 26 -3.820 -0.105 -5.287 1.00 0.04 H new ATOM 0 HD11 LEU A 26 -2.244 1.447 -4.207 1.00 0.05 H new ATOM 0 HD12 LEU A 26 -2.868 0.234 -3.064 1.00 0.05 H new ATOM 0 HD13 LEU A 26 -1.225 0.069 -3.728 1.00 0.05 H new ATOM 0 HD21 LEU A 26 -2.044 0.909 -6.611 1.00 0.04 H new ATOM 0 HD22 LEU A 26 -0.990 -0.482 -6.262 1.00 0.04 H new ATOM 0 HD23 LEU A 26 -2.482 -0.710 -7.204 1.00 0.04 H new ATOM 398 N VAL A 27 -0.233 -1.928 -2.950 1.00 0.04 N ATOM 399 CA VAL A 27 0.893 -1.279 -2.270 1.00 0.04 C ATOM 400 C VAL A 27 2.196 -1.916 -2.734 1.00 0.05 C ATOM 401 O VAL A 27 3.209 -1.250 -2.935 1.00 0.05 O ATOM 402 CB VAL A 27 0.805 -1.351 -0.720 1.00 0.05 C ATOM 403 CG1 VAL A 27 0.648 -2.776 -0.236 1.00 0.07 C ATOM 404 CG2 VAL A 27 2.040 -0.734 -0.085 1.00 0.05 C ATOM 0 H VAL A 27 -0.939 -2.321 -2.328 1.00 0.04 H new ATOM 0 HA VAL A 27 0.856 -0.223 -2.537 1.00 0.04 H new ATOM 0 HB VAL A 27 -0.078 -0.786 -0.421 1.00 0.05 H new ATOM 0 HG11 VAL A 27 0.590 -2.786 0.852 1.00 0.07 H new ATOM 0 HG12 VAL A 27 -0.264 -3.203 -0.652 1.00 0.07 H new ATOM 0 HG13 VAL A 27 1.505 -3.367 -0.559 1.00 0.07 H new ATOM 0 HG21 VAL A 27 1.960 -0.794 1.000 1.00 0.05 H new ATOM 0 HG22 VAL A 27 2.927 -1.275 -0.414 1.00 0.05 H new ATOM 0 HG23 VAL A 27 2.120 0.311 -0.386 1.00 0.05 H new ATOM 414 N LEU A 28 2.112 -3.216 -2.935 1.00 0.05 N ATOM 415 CA LEU A 28 3.202 -4.009 -3.443 1.00 0.05 C ATOM 416 C LEU A 28 3.587 -3.525 -4.829 1.00 0.05 C ATOM 417 O LEU A 28 4.748 -3.264 -5.116 1.00 0.06 O ATOM 418 CB LEU A 28 2.737 -5.462 -3.496 1.00 0.06 C ATOM 419 CG LEU A 28 3.764 -6.527 -3.147 1.00 0.06 C ATOM 420 CD1 LEU A 28 4.487 -6.157 -1.876 1.00 0.07 C ATOM 421 CD2 LEU A 28 3.067 -7.867 -2.980 1.00 0.06 C ATOM 0 H LEU A 28 1.268 -3.756 -2.745 1.00 0.05 H new ATOM 0 HA LEU A 28 4.076 -3.920 -2.798 1.00 0.05 H new ATOM 0 HB2 LEU A 28 1.891 -5.572 -2.818 1.00 0.06 H new ATOM 0 HB3 LEU A 28 2.368 -5.663 -4.502 1.00 0.06 H new ATOM 0 HG LEU A 28 4.494 -6.598 -3.953 1.00 0.06 H new ATOM 0 HD11 LEU A 28 5.220 -6.928 -1.637 1.00 0.07 H new ATOM 0 HD12 LEU A 28 4.995 -5.202 -2.011 1.00 0.07 H new ATOM 0 HD13 LEU A 28 3.769 -6.073 -1.060 1.00 0.07 H new ATOM 0 HD21 LEU A 28 3.803 -8.631 -2.730 1.00 0.06 H new ATOM 0 HD22 LEU A 28 2.330 -7.797 -2.180 1.00 0.06 H new ATOM 0 HD23 LEU A 28 2.567 -8.136 -3.911 1.00 0.06 H new ATOM 433 N ASP A 29 2.579 -3.360 -5.658 1.00 0.04 N ATOM 434 CA ASP A 29 2.753 -2.949 -7.046 1.00 0.05 C ATOM 435 C ASP A 29 3.364 -1.568 -7.108 1.00 0.03 C ATOM 436 O ASP A 29 4.264 -1.295 -7.902 1.00 0.04 O ATOM 437 CB ASP A 29 1.403 -2.913 -7.743 1.00 0.07 C ATOM 438 CG ASP A 29 1.513 -2.591 -9.217 1.00 0.16 C ATOM 439 OD1 ASP A 29 1.722 -3.522 -10.019 1.00 0.31 O ATOM 440 OD2 ASP A 29 1.374 -1.406 -9.579 1.00 0.29 O ATOM 0 H ASP A 29 1.605 -3.507 -5.391 1.00 0.04 H new ATOM 0 HA ASP A 29 3.411 -3.664 -7.539 1.00 0.05 H new ATOM 0 HB2 ASP A 29 0.911 -3.878 -7.622 1.00 0.07 H new ATOM 0 HB3 ASP A 29 0.769 -2.169 -7.260 1.00 0.07 H new ATOM 445 N GLN A 30 2.841 -0.694 -6.273 1.00 0.03 N ATOM 446 CA GLN A 30 3.325 0.660 -6.170 1.00 0.03 C ATOM 447 C GLN A 30 4.763 0.679 -5.723 1.00 0.03 C ATOM 448 O GLN A 30 5.601 1.334 -6.330 1.00 0.04 O ATOM 449 CB GLN A 30 2.482 1.414 -5.174 1.00 0.03 C ATOM 450 CG GLN A 30 0.996 1.392 -5.489 1.00 0.04 C ATOM 451 CD GLN A 30 0.683 1.878 -6.889 1.00 0.05 C ATOM 452 OE1 GLN A 30 0.481 3.067 -7.120 1.00 0.07 O ATOM 453 NE2 GLN A 30 0.641 0.955 -7.836 1.00 0.06 N ATOM 0 H GLN A 30 2.065 -0.907 -5.646 1.00 0.03 H new ATOM 0 HA GLN A 30 3.259 1.132 -7.150 1.00 0.03 H new ATOM 0 HB2 GLN A 30 2.640 0.989 -4.183 1.00 0.03 H new ATOM 0 HB3 GLN A 30 2.821 2.449 -5.135 1.00 0.03 H new ATOM 0 HG2 GLN A 30 0.620 0.376 -5.370 1.00 0.04 H new ATOM 0 HG3 GLN A 30 0.467 2.015 -4.767 1.00 0.04 H new ATOM 0 HE21 GLN A 30 0.815 -0.023 -7.603 1.00 0.06 H new ATOM 0 HE22 GLN A 30 0.435 1.221 -8.799 1.00 0.06 H new ATOM 462 N ALA A 31 5.033 -0.072 -4.670 1.00 0.02 N ATOM 463 CA ALA A 31 6.373 -0.178 -4.106 1.00 0.03 C ATOM 464 C ALA A 31 7.322 -0.721 -5.145 1.00 0.03 C ATOM 465 O ALA A 31 8.505 -0.393 -5.179 1.00 0.04 O ATOM 466 CB ALA A 31 6.343 -1.094 -2.896 1.00 0.03 C ATOM 0 H ALA A 31 4.332 -0.627 -4.180 1.00 0.02 H new ATOM 0 HA ALA A 31 6.716 0.809 -3.797 1.00 0.03 H new ATOM 0 HB1 ALA A 31 7.345 -1.173 -2.475 1.00 0.03 H new ATOM 0 HB2 ALA A 31 5.665 -0.685 -2.147 1.00 0.03 H new ATOM 0 HB3 ALA A 31 5.997 -2.083 -3.197 1.00 0.03 H new ATOM 472 N ALA A 32 6.762 -1.534 -6.010 1.00 0.03 N ATOM 473 CA ALA A 32 7.485 -2.134 -7.091 1.00 0.04 C ATOM 474 C ALA A 32 7.852 -1.070 -8.102 1.00 0.05 C ATOM 475 O ALA A 32 8.992 -0.986 -8.546 1.00 0.07 O ATOM 476 CB ALA A 32 6.611 -3.209 -7.714 1.00 0.05 C ATOM 0 H ALA A 32 5.777 -1.797 -5.976 1.00 0.03 H new ATOM 0 HA ALA A 32 8.408 -2.591 -6.734 1.00 0.04 H new ATOM 0 HB1 ALA A 32 7.145 -3.678 -8.540 1.00 0.05 H new ATOM 0 HB2 ALA A 32 6.370 -3.962 -6.964 1.00 0.05 H new ATOM 0 HB3 ALA A 32 5.690 -2.759 -8.086 1.00 0.05 H new ATOM 482 N SER A 33 6.888 -0.227 -8.417 1.00 0.05 N ATOM 483 CA SER A 33 7.094 0.857 -9.356 1.00 0.07 C ATOM 484 C SER A 33 8.172 1.801 -8.834 1.00 0.06 C ATOM 485 O SER A 33 8.969 2.344 -9.601 1.00 0.08 O ATOM 486 CB SER A 33 5.775 1.603 -9.557 1.00 0.10 C ATOM 487 OG SER A 33 5.948 2.786 -10.321 1.00 0.69 O ATOM 0 H SER A 33 5.945 -0.274 -8.031 1.00 0.05 H new ATOM 0 HA SER A 33 7.427 0.457 -10.314 1.00 0.07 H new ATOM 0 HB2 SER A 33 5.060 0.949 -10.057 1.00 0.10 H new ATOM 0 HB3 SER A 33 5.350 1.857 -8.586 1.00 0.10 H new ATOM 0 HG SER A 33 5.083 3.235 -10.430 1.00 0.69 H new ATOM 493 N VAL A 34 8.184 1.979 -7.521 1.00 0.04 N ATOM 494 CA VAL A 34 9.163 2.820 -6.864 1.00 0.04 C ATOM 495 C VAL A 34 10.533 2.231 -7.018 1.00 0.05 C ATOM 496 O VAL A 34 11.441 2.826 -7.602 1.00 0.07 O ATOM 497 CB VAL A 34 8.899 2.905 -5.361 1.00 0.03 C ATOM 498 CG1 VAL A 34 9.766 3.965 -4.724 1.00 0.04 C ATOM 499 CG2 VAL A 34 7.454 3.167 -5.084 1.00 0.04 C ATOM 0 H VAL A 34 7.515 1.544 -6.886 1.00 0.04 H new ATOM 0 HA VAL A 34 9.093 3.806 -7.323 1.00 0.04 H new ATOM 0 HB VAL A 34 9.157 1.942 -4.920 1.00 0.03 H new ATOM 0 HG11 VAL A 34 9.561 4.008 -3.654 1.00 0.04 H new ATOM 0 HG12 VAL A 34 10.816 3.720 -4.883 1.00 0.04 H new ATOM 0 HG13 VAL A 34 9.547 4.933 -5.174 1.00 0.04 H new ATOM 0 HG21 VAL A 34 7.294 3.223 -4.007 1.00 0.04 H new ATOM 0 HG22 VAL A 34 7.161 4.111 -5.544 1.00 0.04 H new ATOM 0 HG23 VAL A 34 6.852 2.359 -5.499 1.00 0.04 H new ATOM 509 N LEU A 35 10.645 1.040 -6.476 1.00 0.04 N ATOM 510 CA LEU A 35 11.902 0.357 -6.340 1.00 0.06 C ATOM 511 C LEU A 35 12.569 0.049 -7.679 1.00 0.08 C ATOM 512 O LEU A 35 13.796 0.073 -7.784 1.00 0.12 O ATOM 513 CB LEU A 35 11.641 -0.909 -5.555 1.00 0.05 C ATOM 514 CG LEU A 35 11.993 -0.872 -4.068 1.00 0.06 C ATOM 515 CD1 LEU A 35 11.962 0.541 -3.499 1.00 0.06 C ATOM 516 CD2 LEU A 35 11.004 -1.740 -3.335 1.00 0.06 C ATOM 0 H LEU A 35 9.850 0.514 -6.113 1.00 0.04 H new ATOM 0 HA LEU A 35 12.606 1.006 -5.819 1.00 0.06 H new ATOM 0 HB2 LEU A 35 10.584 -1.158 -5.650 1.00 0.05 H new ATOM 0 HB3 LEU A 35 12.202 -1.720 -6.019 1.00 0.05 H new ATOM 0 HG LEU A 35 13.012 -1.239 -3.941 1.00 0.06 H new ATOM 0 HD11 LEU A 35 12.219 0.513 -2.440 1.00 0.06 H new ATOM 0 HD12 LEU A 35 12.682 1.163 -4.031 1.00 0.06 H new ATOM 0 HD13 LEU A 35 10.963 0.960 -3.619 1.00 0.06 H new ATOM 0 HD21 LEU A 35 11.232 -1.732 -2.269 1.00 0.06 H new ATOM 0 HD22 LEU A 35 9.996 -1.356 -3.493 1.00 0.06 H new ATOM 0 HD23 LEU A 35 11.067 -2.761 -3.712 1.00 0.06 H new ATOM 528 N GLY A 36 11.777 -0.231 -8.702 1.00 0.08 N ATOM 529 CA GLY A 36 12.356 -0.544 -9.993 1.00 0.11 C ATOM 530 C GLY A 36 11.804 -1.814 -10.583 1.00 0.13 C ATOM 531 O GLY A 36 12.368 -2.377 -11.522 1.00 0.17 O ATOM 0 H GLY A 36 10.758 -0.248 -8.665 1.00 0.08 H new ATOM 0 HA2 GLY A 36 12.171 0.282 -10.680 1.00 0.11 H new ATOM 0 HA3 GLY A 36 13.437 -0.636 -9.889 1.00 0.11 H new ATOM 535 N TYR A 37 10.701 -2.260 -10.035 1.00 0.11 N ATOM 536 CA TYR A 37 10.150 -3.561 -10.354 1.00 0.14 C ATOM 537 C TYR A 37 9.021 -3.442 -11.361 1.00 0.17 C ATOM 538 O TYR A 37 8.520 -2.347 -11.619 1.00 0.24 O ATOM 539 CB TYR A 37 9.633 -4.202 -9.076 1.00 0.11 C ATOM 540 CG TYR A 37 10.619 -4.167 -7.939 1.00 0.10 C ATOM 541 CD1 TYR A 37 10.204 -4.251 -6.615 1.00 0.09 C ATOM 542 CD2 TYR A 37 11.968 -4.061 -8.195 1.00 0.12 C ATOM 543 CE1 TYR A 37 11.109 -4.227 -5.583 1.00 0.10 C ATOM 544 CE2 TYR A 37 12.882 -4.032 -7.172 1.00 0.13 C ATOM 545 CZ TYR A 37 12.414 -4.093 -5.831 1.00 0.12 C ATOM 546 OH TYR A 37 13.367 -4.100 -4.839 1.00 0.15 O ATOM 0 H TYR A 37 10.156 -1.733 -9.353 1.00 0.11 H new ATOM 0 HA TYR A 37 10.932 -4.178 -10.796 1.00 0.14 H new ATOM 0 HB2 TYR A 37 8.719 -3.693 -8.769 1.00 0.11 H new ATOM 0 HB3 TYR A 37 9.366 -5.239 -9.282 1.00 0.11 H new ATOM 0 HD1 TYR A 37 9.150 -4.337 -6.394 1.00 0.09 H new ATOM 0 HD2 TYR A 37 12.312 -4.000 -9.217 1.00 0.12 H new ATOM 0 HE1 TYR A 37 10.763 -4.317 -4.564 1.00 0.10 H new ATOM 0 HE2 TYR A 37 13.939 -3.964 -7.382 1.00 0.13 H new ATOM 0 HH TYR A 37 14.255 -3.989 -5.238 1.00 0.15 H new ATOM 556 N ALA A 38 8.615 -4.572 -11.912 1.00 0.21 N ATOM 557 CA ALA A 38 7.564 -4.590 -12.914 1.00 0.24 C ATOM 558 C ALA A 38 6.539 -5.675 -12.621 1.00 0.23 C ATOM 559 O ALA A 38 5.504 -5.759 -13.283 1.00 0.26 O ATOM 560 CB ALA A 38 8.168 -4.792 -14.294 1.00 0.33 C ATOM 0 H ALA A 38 8.997 -5.489 -11.683 1.00 0.21 H new ATOM 0 HA ALA A 38 7.049 -3.630 -12.885 1.00 0.24 H new ATOM 0 HB1 ALA A 38 7.374 -4.804 -15.040 1.00 0.33 H new ATOM 0 HB2 ALA A 38 8.858 -3.977 -14.512 1.00 0.33 H new ATOM 0 HB3 ALA A 38 8.706 -5.740 -14.321 1.00 0.33 H new ATOM 566 N SER A 39 6.826 -6.508 -11.634 1.00 0.21 N ATOM 567 CA SER A 39 5.940 -7.600 -11.272 1.00 0.23 C ATOM 568 C SER A 39 6.083 -7.936 -9.792 1.00 0.20 C ATOM 569 O SER A 39 5.863 -9.077 -9.386 1.00 0.25 O ATOM 570 CB SER A 39 6.256 -8.830 -12.125 1.00 0.32 C ATOM 571 OG SER A 39 6.047 -8.563 -13.504 1.00 1.15 O ATOM 0 H SER A 39 7.671 -6.447 -11.067 1.00 0.21 H new ATOM 0 HA SER A 39 4.911 -7.292 -11.457 1.00 0.23 H new ATOM 0 HB2 SER A 39 7.290 -9.133 -11.963 1.00 0.32 H new ATOM 0 HB3 SER A 39 5.627 -9.664 -11.813 1.00 0.32 H new ATOM 0 HG SER A 39 6.257 -9.364 -14.028 1.00 1.15 H new ATOM 577 N THR A 40 6.449 -6.925 -8.993 1.00 0.14 N ATOM 578 CA THR A 40 6.704 -7.093 -7.556 1.00 0.13 C ATOM 579 C THR A 40 7.625 -8.282 -7.298 1.00 0.16 C ATOM 580 O THR A 40 7.477 -9.009 -6.316 1.00 0.22 O ATOM 581 CB THR A 40 5.388 -7.245 -6.750 1.00 0.14 C ATOM 582 OG1 THR A 40 4.604 -8.343 -7.243 1.00 0.18 O ATOM 583 CG2 THR A 40 4.571 -5.966 -6.832 1.00 0.11 C ATOM 0 H THR A 40 6.577 -5.969 -9.324 1.00 0.14 H new ATOM 0 HA THR A 40 7.202 -6.186 -7.212 1.00 0.13 H new ATOM 0 HB THR A 40 5.654 -7.443 -5.712 1.00 0.14 H new ATOM 0 HG1 THR A 40 5.165 -8.921 -7.801 1.00 0.18 H new ATOM 0 HG21 THR A 40 3.650 -6.086 -6.262 1.00 0.11 H new ATOM 0 HG22 THR A 40 5.148 -5.139 -6.419 1.00 0.11 H new ATOM 0 HG23 THR A 40 4.329 -5.755 -7.874 1.00 0.11 H new ATOM 591 N GLU A 41 8.594 -8.439 -8.189 1.00 0.21 N ATOM 592 CA GLU A 41 9.460 -9.608 -8.228 1.00 0.26 C ATOM 593 C GLU A 41 10.265 -9.805 -6.942 1.00 0.25 C ATOM 594 O GLU A 41 10.362 -10.921 -6.436 1.00 0.40 O ATOM 595 CB GLU A 41 10.400 -9.520 -9.438 1.00 0.37 C ATOM 596 CG GLU A 41 11.072 -8.167 -9.618 1.00 0.47 C ATOM 597 CD GLU A 41 10.311 -7.262 -10.569 1.00 1.06 C ATOM 598 OE1 GLU A 41 9.165 -6.882 -10.252 1.00 1.37 O ATOM 599 OE2 GLU A 41 10.856 -6.920 -11.636 1.00 1.58 O ATOM 0 H GLU A 41 8.803 -7.751 -8.912 1.00 0.21 H new ATOM 0 HA GLU A 41 8.812 -10.480 -8.322 1.00 0.26 H new ATOM 0 HB2 GLU A 41 11.171 -10.284 -9.339 1.00 0.37 H new ATOM 0 HB3 GLU A 41 9.834 -9.753 -10.340 1.00 0.37 H new ATOM 0 HG2 GLU A 41 11.161 -7.677 -8.648 1.00 0.47 H new ATOM 0 HG3 GLU A 41 12.084 -8.315 -9.994 1.00 0.47 H new ATOM 606 N SER A 42 10.827 -8.737 -6.402 1.00 0.27 N ATOM 607 CA SER A 42 11.710 -8.862 -5.250 1.00 0.32 C ATOM 608 C SER A 42 11.154 -8.150 -4.022 1.00 0.28 C ATOM 609 O SER A 42 11.898 -7.588 -3.219 1.00 0.41 O ATOM 610 CB SER A 42 13.092 -8.324 -5.614 1.00 0.45 C ATOM 611 OG SER A 42 12.978 -7.128 -6.368 1.00 1.23 O ATOM 0 H SER A 42 10.691 -7.783 -6.736 1.00 0.27 H new ATOM 0 HA SER A 42 11.787 -9.918 -4.989 1.00 0.32 H new ATOM 0 HB2 SER A 42 13.666 -8.135 -4.707 1.00 0.45 H new ATOM 0 HB3 SER A 42 13.640 -9.071 -6.188 1.00 0.45 H new ATOM 0 HG SER A 42 12.753 -6.385 -5.770 1.00 1.23 H new ATOM 617 N LEU A 43 9.843 -8.176 -3.879 1.00 0.16 N ATOM 618 CA LEU A 43 9.194 -7.583 -2.726 1.00 0.12 C ATOM 619 C LEU A 43 8.750 -8.628 -1.722 1.00 0.13 C ATOM 620 O LEU A 43 8.814 -9.830 -1.983 1.00 0.19 O ATOM 621 CB LEU A 43 7.994 -6.778 -3.185 1.00 0.09 C ATOM 622 CG LEU A 43 8.347 -5.506 -3.932 1.00 0.08 C ATOM 623 CD1 LEU A 43 7.123 -4.914 -4.573 1.00 0.08 C ATOM 624 CD2 LEU A 43 8.976 -4.511 -2.983 1.00 0.10 C ATOM 0 H LEU A 43 9.204 -8.603 -4.550 1.00 0.16 H new ATOM 0 HA LEU A 43 9.919 -6.937 -2.230 1.00 0.12 H new ATOM 0 HB2 LEU A 43 7.375 -7.404 -3.828 1.00 0.09 H new ATOM 0 HB3 LEU A 43 7.390 -6.519 -2.315 1.00 0.09 H new ATOM 0 HG LEU A 43 9.062 -5.748 -4.718 1.00 0.08 H new ATOM 0 HD11 LEU A 43 7.395 -4.002 -5.104 1.00 0.08 H new ATOM 0 HD12 LEU A 43 6.698 -5.630 -5.276 1.00 0.08 H new ATOM 0 HD13 LEU A 43 6.387 -4.680 -3.804 1.00 0.08 H new ATOM 0 HD21 LEU A 43 9.227 -3.600 -3.525 1.00 0.10 H new ATOM 0 HD22 LEU A 43 8.273 -4.276 -2.184 1.00 0.10 H new ATOM 0 HD23 LEU A 43 9.882 -4.940 -2.554 1.00 0.10 H new ATOM 636 N ASP A 44 8.301 -8.152 -0.575 1.00 0.10 N ATOM 637 CA ASP A 44 7.753 -9.009 0.459 1.00 0.12 C ATOM 638 C ASP A 44 6.650 -8.261 1.179 1.00 0.12 C ATOM 639 O ASP A 44 6.733 -7.044 1.353 1.00 0.19 O ATOM 640 CB ASP A 44 8.824 -9.403 1.476 1.00 0.14 C ATOM 641 CG ASP A 44 8.559 -10.758 2.100 1.00 0.19 C ATOM 642 OD1 ASP A 44 9.448 -11.635 2.022 1.00 0.35 O ATOM 643 OD2 ASP A 44 7.462 -10.960 2.659 1.00 0.29 O ATOM 0 H ASP A 44 8.306 -7.161 -0.335 1.00 0.10 H new ATOM 0 HA ASP A 44 7.369 -9.915 -0.010 1.00 0.12 H new ATOM 0 HB2 ASP A 44 9.798 -9.416 0.987 1.00 0.14 H new ATOM 0 HB3 ASP A 44 8.871 -8.648 2.261 1.00 0.14 H new ATOM 648 N THR A 45 5.620 -8.970 1.586 1.00 0.09 N ATOM 649 CA THR A 45 4.550 -8.361 2.345 1.00 0.08 C ATOM 650 C THR A 45 4.739 -8.626 3.826 1.00 0.08 C ATOM 651 O THR A 45 4.054 -8.050 4.663 1.00 0.11 O ATOM 652 CB THR A 45 3.175 -8.880 1.899 1.00 0.09 C ATOM 653 OG1 THR A 45 3.177 -10.312 1.847 1.00 0.15 O ATOM 654 CG2 THR A 45 2.810 -8.312 0.544 1.00 0.09 C ATOM 0 H THR A 45 5.501 -9.967 1.405 1.00 0.09 H new ATOM 0 HA THR A 45 4.585 -7.288 2.159 1.00 0.08 H new ATOM 0 HB THR A 45 2.431 -8.555 2.626 1.00 0.09 H new ATOM 0 HG1 THR A 45 3.472 -10.670 2.710 1.00 0.15 H new ATOM 0 HG21 THR A 45 1.833 -8.690 0.242 1.00 0.09 H new ATOM 0 HG22 THR A 45 2.776 -7.224 0.603 1.00 0.09 H new ATOM 0 HG23 THR A 45 3.558 -8.613 -0.190 1.00 0.09 H new ATOM 662 N HIS A 46 5.683 -9.499 4.142 1.00 0.07 N ATOM 663 CA HIS A 46 5.961 -9.852 5.523 1.00 0.08 C ATOM 664 C HIS A 46 7.209 -9.136 6.006 1.00 0.08 C ATOM 665 O HIS A 46 7.593 -9.243 7.171 1.00 0.12 O ATOM 666 CB HIS A 46 6.141 -11.364 5.670 1.00 0.12 C ATOM 667 CG HIS A 46 4.904 -12.149 5.380 1.00 0.18 C ATOM 668 ND1 HIS A 46 4.155 -12.230 4.260 1.00 0.27 N flip ATOM 669 CD2 HIS A 46 4.315 -12.993 6.295 1.00 0.25 C flip ATOM 670 CE1 HIS A 46 3.139 -13.115 4.510 1.00 0.34 C flip ATOM 671 NE2 HIS A 46 3.259 -13.562 5.745 1.00 0.33 N flip ATOM 0 H HIS A 46 6.270 -9.976 3.458 1.00 0.07 H new ATOM 0 HA HIS A 46 5.112 -9.542 6.132 1.00 0.08 H new ATOM 0 HB2 HIS A 46 6.935 -11.693 4.999 1.00 0.12 H new ATOM 0 HB3 HIS A 46 6.470 -11.584 6.685 1.00 0.12 H new ATOM 0 HD2 HIS A 46 4.662 -13.162 7.303 1.00 0.25 H new ATOM 0 HE1 HIS A 46 2.367 -13.400 3.811 1.00 0.34 H new ATOM 0 HE2 HIS A 46 2.640 -14.234 6.198 1.00 0.33 H new ATOM 680 N GLU A 47 7.832 -8.390 5.108 1.00 0.08 N ATOM 681 CA GLU A 47 9.038 -7.660 5.433 1.00 0.08 C ATOM 682 C GLU A 47 8.783 -6.176 5.244 1.00 0.07 C ATOM 683 O GLU A 47 7.969 -5.775 4.407 1.00 0.07 O ATOM 684 CB GLU A 47 10.205 -8.158 4.579 1.00 0.10 C ATOM 685 CG GLU A 47 10.624 -7.228 3.457 1.00 0.12 C ATOM 686 CD GLU A 47 11.639 -7.874 2.538 1.00 0.33 C ATOM 687 OE1 GLU A 47 11.620 -7.588 1.324 1.00 0.55 O ATOM 688 OE2 GLU A 47 12.445 -8.700 3.020 1.00 0.57 O ATOM 0 H GLU A 47 7.517 -8.276 4.144 1.00 0.08 H new ATOM 0 HA GLU A 47 9.312 -7.829 6.474 1.00 0.08 H new ATOM 0 HB2 GLU A 47 11.064 -8.328 5.229 1.00 0.10 H new ATOM 0 HB3 GLU A 47 9.935 -9.122 4.149 1.00 0.10 H new ATOM 0 HG2 GLU A 47 9.746 -6.936 2.880 1.00 0.12 H new ATOM 0 HG3 GLU A 47 11.046 -6.316 3.880 1.00 0.12 H new ATOM 695 N SER A 48 9.456 -5.371 6.038 1.00 0.07 N ATOM 696 CA SER A 48 9.161 -3.957 6.121 1.00 0.07 C ATOM 697 C SER A 48 9.842 -3.191 4.995 1.00 0.06 C ATOM 698 O SER A 48 10.929 -3.557 4.560 1.00 0.09 O ATOM 699 CB SER A 48 9.626 -3.440 7.479 1.00 0.11 C ATOM 700 OG SER A 48 9.408 -4.419 8.487 1.00 0.54 O ATOM 0 H SER A 48 10.219 -5.677 6.641 1.00 0.07 H new ATOM 0 HA SER A 48 8.087 -3.805 6.016 1.00 0.07 H new ATOM 0 HB2 SER A 48 10.685 -3.185 7.434 1.00 0.11 H new ATOM 0 HB3 SER A 48 9.088 -2.526 7.730 1.00 0.11 H new ATOM 0 HG SER A 48 9.713 -4.072 9.351 1.00 0.54 H new ATOM 706 N PHE A 49 9.179 -2.122 4.537 1.00 0.05 N ATOM 707 CA PHE A 49 9.665 -1.280 3.433 1.00 0.05 C ATOM 708 C PHE A 49 11.082 -0.804 3.674 1.00 0.06 C ATOM 709 O PHE A 49 11.806 -0.477 2.736 1.00 0.06 O ATOM 710 CB PHE A 49 8.762 -0.070 3.236 1.00 0.05 C ATOM 711 CG PHE A 49 7.362 -0.416 2.853 1.00 0.03 C ATOM 712 CD1 PHE A 49 7.005 -0.493 1.524 1.00 0.04 C ATOM 713 CD2 PHE A 49 6.409 -0.684 3.818 1.00 0.04 C ATOM 714 CE1 PHE A 49 5.728 -0.833 1.160 1.00 0.05 C ATOM 715 CE2 PHE A 49 5.122 -1.021 3.459 1.00 0.05 C ATOM 716 CZ PHE A 49 4.754 -1.019 2.160 1.00 0.04 C ATOM 0 H PHE A 49 8.286 -1.814 4.922 1.00 0.05 H new ATOM 0 HA PHE A 49 9.651 -1.898 2.535 1.00 0.05 H new ATOM 0 HB2 PHE A 49 8.743 0.511 4.158 1.00 0.05 H new ATOM 0 HB3 PHE A 49 9.192 0.570 2.465 1.00 0.05 H new ATOM 0 HD1 PHE A 49 7.740 -0.283 0.761 1.00 0.04 H new ATOM 0 HD2 PHE A 49 6.676 -0.629 4.863 1.00 0.04 H new ATOM 0 HE1 PHE A 49 5.472 -0.957 0.118 1.00 0.05 H new ATOM 0 HE2 PHE A 49 4.404 -1.288 4.220 1.00 0.05 H new ATOM 0 HZ PHE A 49 3.718 -1.159 1.889 1.00 0.04 H new ATOM 726 N LYS A 50 11.436 -0.707 4.939 1.00 0.07 N ATOM 727 CA LYS A 50 12.803 -0.499 5.352 1.00 0.09 C ATOM 728 C LYS A 50 13.740 -1.420 4.587 1.00 0.09 C ATOM 729 O LYS A 50 14.693 -0.975 3.947 1.00 0.13 O ATOM 730 CB LYS A 50 12.890 -0.794 6.838 1.00 0.14 C ATOM 731 CG LYS A 50 14.221 -0.445 7.471 1.00 1.25 C ATOM 732 CD LYS A 50 14.574 1.027 7.318 1.00 2.09 C ATOM 733 CE LYS A 50 13.562 1.931 8.005 1.00 2.22 C ATOM 734 NZ LYS A 50 14.011 3.347 8.022 1.00 2.98 N ATOM 0 H LYS A 50 10.775 -0.771 5.714 1.00 0.07 H new ATOM 0 HA LYS A 50 13.101 0.529 5.145 1.00 0.09 H new ATOM 0 HB2 LYS A 50 12.102 -0.243 7.352 1.00 0.14 H new ATOM 0 HB3 LYS A 50 12.693 -1.854 6.997 1.00 0.14 H new ATOM 0 HG2 LYS A 50 14.193 -0.700 8.530 1.00 1.25 H new ATOM 0 HG3 LYS A 50 15.005 -1.052 7.018 1.00 1.25 H new ATOM 0 HD2 LYS A 50 15.564 1.208 7.737 1.00 2.09 H new ATOM 0 HD3 LYS A 50 14.625 1.279 6.259 1.00 2.09 H new ATOM 0 HE2 LYS A 50 12.603 1.860 7.492 1.00 2.22 H new ATOM 0 HE3 LYS A 50 13.403 1.588 9.027 1.00 2.22 H new ATOM 0 HZ1 LYS A 50 13.295 3.932 8.498 1.00 2.98 H new ATOM 0 HZ2 LYS A 50 14.914 3.419 8.534 1.00 2.98 H new ATOM 0 HZ3 LYS A 50 14.139 3.682 7.046 1.00 2.98 H new ATOM 748 N ASP A 51 13.433 -2.700 4.648 1.00 0.10 N ATOM 749 CA ASP A 51 14.219 -3.729 3.968 1.00 0.12 C ATOM 750 C ASP A 51 14.032 -3.639 2.451 1.00 0.12 C ATOM 751 O ASP A 51 14.910 -4.018 1.681 1.00 0.20 O ATOM 752 CB ASP A 51 13.818 -5.120 4.472 1.00 0.18 C ATOM 753 CG ASP A 51 14.829 -6.200 4.113 1.00 0.26 C ATOM 754 OD1 ASP A 51 15.480 -6.740 5.035 1.00 0.45 O ATOM 755 OD2 ASP A 51 14.981 -6.519 2.918 1.00 0.58 O ATOM 0 H ASP A 51 12.634 -3.064 5.168 1.00 0.10 H new ATOM 0 HA ASP A 51 15.272 -3.563 4.193 1.00 0.12 H new ATOM 0 HB2 ASP A 51 13.700 -5.087 5.555 1.00 0.18 H new ATOM 0 HB3 ASP A 51 12.847 -5.386 4.053 1.00 0.18 H new ATOM 760 N LEU A 52 12.887 -3.112 2.030 1.00 0.08 N ATOM 761 CA LEU A 52 12.591 -2.922 0.614 1.00 0.07 C ATOM 762 C LEU A 52 13.436 -1.791 0.056 1.00 0.08 C ATOM 763 O LEU A 52 13.615 -1.664 -1.153 1.00 0.11 O ATOM 764 CB LEU A 52 11.104 -2.616 0.413 1.00 0.06 C ATOM 765 CG LEU A 52 10.152 -3.820 0.465 1.00 0.07 C ATOM 766 CD1 LEU A 52 10.252 -4.536 1.783 1.00 0.09 C ATOM 767 CD2 LEU A 52 8.718 -3.391 0.257 1.00 0.08 C ATOM 0 H LEU A 52 12.142 -2.806 2.656 1.00 0.08 H new ATOM 0 HA LEU A 52 12.830 -3.842 0.081 1.00 0.07 H new ATOM 0 HB2 LEU A 52 10.795 -1.901 1.176 1.00 0.06 H new ATOM 0 HB3 LEU A 52 10.983 -2.124 -0.552 1.00 0.06 H new ATOM 0 HG LEU A 52 10.451 -4.494 -0.338 1.00 0.07 H new ATOM 0 HD11 LEU A 52 9.566 -5.383 1.790 1.00 0.09 H new ATOM 0 HD12 LEU A 52 11.272 -4.893 1.927 1.00 0.09 H new ATOM 0 HD13 LEU A 52 9.990 -3.851 2.590 1.00 0.09 H new ATOM 0 HD21 LEU A 52 8.067 -4.264 0.299 1.00 0.08 H new ATOM 0 HD22 LEU A 52 8.432 -2.687 1.039 1.00 0.08 H new ATOM 0 HD23 LEU A 52 8.619 -2.911 -0.717 1.00 0.08 H new ATOM 779 N GLY A 53 13.951 -0.971 0.955 1.00 0.06 N ATOM 780 CA GLY A 53 14.856 0.078 0.568 1.00 0.06 C ATOM 781 C GLY A 53 14.245 1.459 0.647 1.00 0.07 C ATOM 782 O GLY A 53 14.852 2.429 0.193 1.00 0.12 O ATOM 0 H GLY A 53 13.754 -1.017 1.955 1.00 0.06 H new ATOM 0 HA2 GLY A 53 15.737 0.042 1.208 1.00 0.06 H new ATOM 0 HA3 GLY A 53 15.195 -0.103 -0.452 1.00 0.06 H new ATOM 786 N PHE A 54 13.051 1.568 1.215 1.00 0.05 N ATOM 787 CA PHE A 54 12.377 2.856 1.288 1.00 0.05 C ATOM 788 C PHE A 54 13.001 3.778 2.329 1.00 0.07 C ATOM 789 O PHE A 54 13.647 3.327 3.274 1.00 0.12 O ATOM 790 CB PHE A 54 10.886 2.665 1.549 1.00 0.04 C ATOM 791 CG PHE A 54 10.188 2.063 0.376 1.00 0.04 C ATOM 792 CD1 PHE A 54 9.583 2.859 -0.574 1.00 0.04 C ATOM 793 CD2 PHE A 54 10.113 0.693 0.245 1.00 0.05 C ATOM 794 CE1 PHE A 54 8.910 2.300 -1.637 1.00 0.06 C ATOM 795 CE2 PHE A 54 9.452 0.121 -0.814 1.00 0.06 C ATOM 796 CZ PHE A 54 8.942 0.966 -1.842 1.00 0.04 C ATOM 0 H PHE A 54 12.535 0.790 1.627 1.00 0.05 H new ATOM 0 HA PHE A 54 12.503 3.343 0.321 1.00 0.05 H new ATOM 0 HB2 PHE A 54 10.749 2.025 2.421 1.00 0.04 H new ATOM 0 HB3 PHE A 54 10.433 3.628 1.786 1.00 0.04 H new ATOM 0 HD1 PHE A 54 9.638 3.934 -0.483 1.00 0.04 H new ATOM 0 HD2 PHE A 54 10.580 0.061 0.985 1.00 0.05 H new ATOM 0 HE1 PHE A 54 8.353 2.933 -2.312 1.00 0.06 H new ATOM 0 HE2 PHE A 54 9.321 -0.950 -0.867 1.00 0.06 H new ATOM 0 HZ PHE A 54 8.586 0.546 -2.771 1.00 0.04 H new ATOM 806 N ASP A 55 12.782 5.077 2.141 1.00 0.08 N ATOM 807 CA ASP A 55 13.380 6.110 2.984 1.00 0.12 C ATOM 808 C ASP A 55 12.652 7.433 2.742 1.00 0.09 C ATOM 809 O ASP A 55 11.559 7.432 2.174 1.00 0.08 O ATOM 810 CB ASP A 55 14.869 6.265 2.658 1.00 0.22 C ATOM 811 CG ASP A 55 15.675 6.788 3.832 1.00 0.76 C ATOM 812 OD1 ASP A 55 16.345 5.983 4.508 1.00 1.08 O ATOM 813 OD2 ASP A 55 15.647 8.010 4.081 1.00 1.05 O ATOM 0 H ASP A 55 12.185 5.444 1.400 1.00 0.08 H new ATOM 0 HA ASP A 55 13.284 5.823 4.031 1.00 0.12 H new ATOM 0 HB2 ASP A 55 15.271 5.300 2.348 1.00 0.22 H new ATOM 0 HB3 ASP A 55 14.983 6.944 1.813 1.00 0.22 H new ATOM 818 N SER A 56 13.267 8.554 3.117 1.00 0.12 N ATOM 819 CA SER A 56 12.663 9.879 2.948 1.00 0.13 C ATOM 820 C SER A 56 12.705 10.335 1.483 1.00 0.12 C ATOM 821 O SER A 56 12.836 11.520 1.182 1.00 0.14 O ATOM 822 CB SER A 56 13.388 10.894 3.834 1.00 0.18 C ATOM 823 OG SER A 56 13.454 10.435 5.175 1.00 1.18 O ATOM 0 H SER A 56 14.193 8.572 3.544 1.00 0.12 H new ATOM 0 HA SER A 56 11.617 9.814 3.246 1.00 0.13 H new ATOM 0 HB2 SER A 56 14.395 11.063 3.453 1.00 0.18 H new ATOM 0 HB3 SER A 56 12.869 11.852 3.798 1.00 0.18 H new ATOM 0 HG SER A 56 13.923 11.097 5.725 1.00 1.18 H new ATOM 829 N LEU A 57 12.553 9.373 0.590 1.00 0.11 N ATOM 830 CA LEU A 57 12.575 9.591 -0.839 1.00 0.11 C ATOM 831 C LEU A 57 11.558 8.681 -1.509 1.00 0.08 C ATOM 832 O LEU A 57 10.530 9.127 -2.015 1.00 0.08 O ATOM 833 CB LEU A 57 13.957 9.254 -1.369 1.00 0.14 C ATOM 834 CG LEU A 57 15.101 9.986 -0.685 1.00 0.19 C ATOM 835 CD1 LEU A 57 16.433 9.370 -1.072 1.00 0.24 C ATOM 836 CD2 LEU A 57 15.069 11.465 -1.035 1.00 0.21 C ATOM 0 H LEU A 57 12.408 8.397 0.848 1.00 0.11 H new ATOM 0 HA LEU A 57 12.333 10.632 -1.052 1.00 0.11 H new ATOM 0 HB2 LEU A 57 14.118 8.181 -1.266 1.00 0.14 H new ATOM 0 HB3 LEU A 57 13.986 9.480 -2.435 1.00 0.14 H new ATOM 0 HG LEU A 57 14.981 9.887 0.394 1.00 0.19 H new ATOM 0 HD11 LEU A 57 17.240 9.906 -0.573 1.00 0.24 H new ATOM 0 HD12 LEU A 57 16.451 8.323 -0.769 1.00 0.24 H new ATOM 0 HD13 LEU A 57 16.565 9.438 -2.152 1.00 0.24 H new ATOM 0 HD21 LEU A 57 15.894 11.975 -0.538 1.00 0.21 H new ATOM 0 HD22 LEU A 57 15.166 11.586 -2.114 1.00 0.21 H new ATOM 0 HD23 LEU A 57 14.124 11.897 -0.705 1.00 0.21 H new ATOM 848 N THR A 58 11.852 7.392 -1.468 1.00 0.06 N ATOM 849 CA THR A 58 11.037 6.391 -2.124 1.00 0.05 C ATOM 850 C THR A 58 9.702 6.195 -1.425 1.00 0.04 C ATOM 851 O THR A 58 8.674 6.016 -2.077 1.00 0.04 O ATOM 852 CB THR A 58 11.791 5.060 -2.176 1.00 0.05 C ATOM 853 OG1 THR A 58 12.497 4.870 -0.943 1.00 0.07 O ATOM 854 CG2 THR A 58 12.767 5.037 -3.338 1.00 0.07 C ATOM 0 H THR A 58 12.663 7.013 -0.978 1.00 0.06 H new ATOM 0 HA THR A 58 10.833 6.744 -3.135 1.00 0.05 H new ATOM 0 HB THR A 58 11.072 4.253 -2.320 1.00 0.05 H new ATOM 0 HG1 THR A 58 13.344 4.410 -1.119 1.00 0.07 H new ATOM 0 HG21 THR A 58 13.291 4.081 -3.354 1.00 0.07 H new ATOM 0 HG22 THR A 58 12.223 5.168 -4.273 1.00 0.07 H new ATOM 0 HG23 THR A 58 13.490 5.845 -3.222 1.00 0.07 H new ATOM 862 N ALA A 59 9.717 6.224 -0.099 1.00 0.04 N ATOM 863 CA ALA A 59 8.491 6.134 0.669 1.00 0.04 C ATOM 864 C ALA A 59 7.542 7.245 0.270 1.00 0.04 C ATOM 865 O ALA A 59 6.332 7.068 0.256 1.00 0.05 O ATOM 866 CB ALA A 59 8.784 6.227 2.159 1.00 0.04 C ATOM 0 H ALA A 59 10.564 6.309 0.462 1.00 0.04 H new ATOM 0 HA ALA A 59 8.028 5.170 0.460 1.00 0.04 H new ATOM 0 HB1 ALA A 59 7.851 6.157 2.718 1.00 0.04 H new ATOM 0 HB2 ALA A 59 9.444 5.411 2.452 1.00 0.04 H new ATOM 0 HB3 ALA A 59 9.267 7.180 2.376 1.00 0.04 H new ATOM 872 N LEU A 60 8.118 8.389 -0.056 1.00 0.05 N ATOM 873 CA LEU A 60 7.356 9.562 -0.438 1.00 0.07 C ATOM 874 C LEU A 60 6.610 9.324 -1.738 1.00 0.06 C ATOM 875 O LEU A 60 5.411 9.588 -1.824 1.00 0.07 O ATOM 876 CB LEU A 60 8.281 10.776 -0.567 1.00 0.09 C ATOM 877 CG LEU A 60 8.842 11.338 0.752 1.00 0.13 C ATOM 878 CD1 LEU A 60 7.735 11.908 1.608 1.00 0.46 C ATOM 879 CD2 LEU A 60 9.576 10.277 1.546 1.00 0.36 C ATOM 0 H LEU A 60 9.128 8.529 -0.063 1.00 0.05 H new ATOM 0 HA LEU A 60 6.621 9.761 0.342 1.00 0.07 H new ATOM 0 HB2 LEU A 60 9.119 10.503 -1.209 1.00 0.09 H new ATOM 0 HB3 LEU A 60 7.736 11.571 -1.075 1.00 0.09 H new ATOM 0 HG LEU A 60 9.544 12.127 0.484 1.00 0.13 H new ATOM 0 HD11 LEU A 60 8.156 12.299 2.534 1.00 0.46 H new ATOM 0 HD12 LEU A 60 7.235 12.713 1.068 1.00 0.46 H new ATOM 0 HD13 LEU A 60 7.014 11.124 1.840 1.00 0.46 H new ATOM 0 HD21 LEU A 60 9.957 10.712 2.470 1.00 0.36 H new ATOM 0 HD22 LEU A 60 8.892 9.462 1.784 1.00 0.36 H new ATOM 0 HD23 LEU A 60 10.408 9.892 0.956 1.00 0.36 H new ATOM 891 N GLU A 61 7.309 8.799 -2.739 1.00 0.05 N ATOM 892 CA GLU A 61 6.681 8.520 -4.024 1.00 0.05 C ATOM 893 C GLU A 61 5.790 7.287 -3.938 1.00 0.05 C ATOM 894 O GLU A 61 4.819 7.171 -4.673 1.00 0.06 O ATOM 895 CB GLU A 61 7.723 8.361 -5.133 1.00 0.07 C ATOM 896 CG GLU A 61 8.961 7.605 -4.703 1.00 0.11 C ATOM 897 CD GLU A 61 10.053 7.622 -5.748 1.00 0.25 C ATOM 898 OE1 GLU A 61 10.165 6.643 -6.511 1.00 0.37 O ATOM 899 OE2 GLU A 61 10.799 8.616 -5.818 1.00 0.44 O ATOM 0 H GLU A 61 8.299 8.561 -2.686 1.00 0.05 H new ATOM 0 HA GLU A 61 6.056 9.376 -4.277 1.00 0.05 H new ATOM 0 HB2 GLU A 61 7.266 7.843 -5.976 1.00 0.07 H new ATOM 0 HB3 GLU A 61 8.017 9.349 -5.487 1.00 0.07 H new ATOM 0 HG2 GLU A 61 9.343 8.039 -3.779 1.00 0.11 H new ATOM 0 HG3 GLU A 61 8.692 6.572 -4.483 1.00 0.11 H new ATOM 906 N LEU A 62 6.112 6.374 -3.034 1.00 0.04 N ATOM 907 CA LEU A 62 5.250 5.227 -2.775 1.00 0.03 C ATOM 908 C LEU A 62 3.971 5.668 -2.101 1.00 0.04 C ATOM 909 O LEU A 62 2.880 5.245 -2.470 1.00 0.05 O ATOM 910 CB LEU A 62 5.927 4.221 -1.874 1.00 0.03 C ATOM 911 CG LEU A 62 5.013 3.089 -1.432 1.00 0.03 C ATOM 912 CD1 LEU A 62 4.492 2.331 -2.631 1.00 0.03 C ATOM 913 CD2 LEU A 62 5.748 2.176 -0.494 1.00 0.04 C ATOM 0 H LEU A 62 6.960 6.403 -2.468 1.00 0.04 H new ATOM 0 HA LEU A 62 5.035 4.767 -3.739 1.00 0.03 H new ATOM 0 HB2 LEU A 62 6.787 3.800 -2.395 1.00 0.03 H new ATOM 0 HB3 LEU A 62 6.308 4.735 -0.992 1.00 0.03 H new ATOM 0 HG LEU A 62 4.156 3.509 -0.905 1.00 0.03 H new ATOM 0 HD11 LEU A 62 3.840 1.524 -2.296 1.00 0.03 H new ATOM 0 HD12 LEU A 62 3.930 3.009 -3.274 1.00 0.03 H new ATOM 0 HD13 LEU A 62 5.330 1.912 -3.189 1.00 0.03 H new ATOM 0 HD21 LEU A 62 5.087 1.367 -0.181 1.00 0.04 H new ATOM 0 HD22 LEU A 62 6.618 1.758 -1.000 1.00 0.04 H new ATOM 0 HD23 LEU A 62 6.073 2.738 0.381 1.00 0.04 H new ATOM 925 N ARG A 63 4.124 6.506 -1.096 1.00 0.05 N ATOM 926 CA ARG A 63 2.999 7.073 -0.397 1.00 0.06 C ATOM 927 C ARG A 63 2.145 7.790 -1.419 1.00 0.06 C ATOM 928 O ARG A 63 0.928 7.635 -1.465 1.00 0.08 O ATOM 929 CB ARG A 63 3.510 8.047 0.658 1.00 0.10 C ATOM 930 CG ARG A 63 2.451 8.999 1.182 1.00 0.15 C ATOM 931 CD ARG A 63 3.048 10.362 1.491 1.00 0.43 C ATOM 932 NE ARG A 63 3.669 10.967 0.310 1.00 0.21 N ATOM 933 CZ ARG A 63 3.165 12.017 -0.341 1.00 0.52 C ATOM 934 NH1 ARG A 63 2.039 12.590 0.074 1.00 0.74 N ATOM 935 NH2 ARG A 63 3.790 12.495 -1.410 1.00 0.76 N ATOM 0 H ARG A 63 5.032 6.810 -0.745 1.00 0.05 H new ATOM 0 HA ARG A 63 2.410 6.304 0.104 1.00 0.06 H new ATOM 0 HB2 ARG A 63 3.920 7.480 1.494 1.00 0.10 H new ATOM 0 HB3 ARG A 63 4.329 8.628 0.235 1.00 0.10 H new ATOM 0 HG2 ARG A 63 1.656 9.105 0.444 1.00 0.15 H new ATOM 0 HG3 ARG A 63 1.998 8.584 2.082 1.00 0.15 H new ATOM 0 HD2 ARG A 63 2.268 11.023 1.870 1.00 0.43 H new ATOM 0 HD3 ARG A 63 3.792 10.262 2.281 1.00 0.43 H new ATOM 0 HE ARG A 63 4.539 10.561 -0.035 1.00 0.21 H new ATOM 0 HH11 ARG A 63 1.555 12.227 0.895 1.00 0.74 H new ATOM 0 HH12 ARG A 63 1.660 13.392 -0.429 1.00 0.74 H new ATOM 0 HH21 ARG A 63 4.654 12.060 -1.733 1.00 0.76 H new ATOM 0 HH22 ARG A 63 3.406 13.298 -1.909 1.00 0.76 H new ATOM 949 N ASP A 64 2.840 8.529 -2.274 1.00 0.06 N ATOM 950 CA ASP A 64 2.239 9.210 -3.403 1.00 0.07 C ATOM 951 C ASP A 64 1.470 8.224 -4.271 1.00 0.06 C ATOM 952 O ASP A 64 0.352 8.501 -4.704 1.00 0.07 O ATOM 953 CB ASP A 64 3.338 9.873 -4.221 1.00 0.09 C ATOM 954 CG ASP A 64 2.805 10.757 -5.331 1.00 0.19 C ATOM 955 OD1 ASP A 64 2.807 10.319 -6.500 1.00 0.32 O ATOM 956 OD2 ASP A 64 2.404 11.904 -5.045 1.00 0.39 O ATOM 0 H ASP A 64 3.847 8.671 -2.198 1.00 0.06 H new ATOM 0 HA ASP A 64 1.541 9.964 -3.040 1.00 0.07 H new ATOM 0 HB2 ASP A 64 3.965 10.470 -3.559 1.00 0.09 H new ATOM 0 HB3 ASP A 64 3.975 9.102 -4.654 1.00 0.09 H new ATOM 961 N HIS A 65 2.077 7.061 -4.496 1.00 0.05 N ATOM 962 CA HIS A 65 1.461 6.006 -5.279 1.00 0.05 C ATOM 963 C HIS A 65 0.181 5.511 -4.631 1.00 0.05 C ATOM 964 O HIS A 65 -0.820 5.363 -5.304 1.00 0.06 O ATOM 965 CB HIS A 65 2.411 4.831 -5.453 1.00 0.04 C ATOM 966 CG HIS A 65 3.589 5.089 -6.333 1.00 0.04 C ATOM 967 ND1 HIS A 65 4.816 4.554 -6.289 1.00 0.06 N flip ATOM 968 CD2 HIS A 65 3.609 5.995 -7.372 1.00 0.05 C flip ATOM 969 CE1 HIS A 65 5.559 5.129 -7.280 1.00 0.06 C flip ATOM 970 NE2 HIS A 65 4.814 5.996 -7.918 1.00 0.05 N flip ATOM 0 H HIS A 65 3.005 6.829 -4.141 1.00 0.05 H new ATOM 0 HA HIS A 65 1.226 6.431 -6.255 1.00 0.05 H new ATOM 0 HB2 HIS A 65 2.772 4.528 -4.470 1.00 0.04 H new ATOM 0 HB3 HIS A 65 1.851 3.989 -5.861 1.00 0.04 H new ATOM 0 HD2 HIS A 65 2.776 6.605 -7.689 1.00 0.05 H new ATOM 0 HE1 HIS A 65 6.592 4.905 -7.501 1.00 0.06 H new ATOM 0 HE2 HIS A 65 5.112 6.575 -8.703 1.00 0.05 H new ATOM 979 N LEU A 66 0.206 5.273 -3.321 1.00 0.04 N ATOM 980 CA LEU A 66 -0.942 4.685 -2.631 1.00 0.04 C ATOM 981 C LEU A 66 -2.143 5.616 -2.661 1.00 0.05 C ATOM 982 O LEU A 66 -3.272 5.182 -2.842 1.00 0.06 O ATOM 983 CB LEU A 66 -0.586 4.377 -1.182 1.00 0.05 C ATOM 984 CG LEU A 66 0.164 3.061 -0.924 1.00 0.18 C ATOM 985 CD1 LEU A 66 1.061 2.681 -2.086 1.00 0.44 C ATOM 986 CD2 LEU A 66 0.994 3.187 0.332 1.00 0.38 C ATOM 0 H LEU A 66 1.003 5.477 -2.718 1.00 0.04 H new ATOM 0 HA LEU A 66 -1.201 3.763 -3.152 1.00 0.04 H new ATOM 0 HB2 LEU A 66 0.022 5.197 -0.799 1.00 0.05 H new ATOM 0 HB3 LEU A 66 -1.507 4.364 -0.600 1.00 0.05 H new ATOM 0 HG LEU A 66 -0.581 2.274 -0.807 1.00 0.18 H new ATOM 0 HD11 LEU A 66 1.572 1.745 -1.861 1.00 0.44 H new ATOM 0 HD12 LEU A 66 0.458 2.558 -2.986 1.00 0.44 H new ATOM 0 HD13 LEU A 66 1.799 3.467 -2.248 1.00 0.44 H new ATOM 0 HD21 LEU A 66 1.525 2.252 0.513 1.00 0.38 H new ATOM 0 HD22 LEU A 66 1.714 3.996 0.212 1.00 0.38 H new ATOM 0 HD23 LEU A 66 0.342 3.404 1.179 1.00 0.38 H new ATOM 998 N GLN A 67 -1.889 6.894 -2.474 1.00 0.05 N ATOM 999 CA GLN A 67 -2.953 7.897 -2.472 1.00 0.07 C ATOM 1000 C GLN A 67 -3.473 8.097 -3.872 1.00 0.07 C ATOM 1001 O GLN A 67 -4.643 8.382 -4.082 1.00 0.10 O ATOM 1002 CB GLN A 67 -2.426 9.216 -1.949 1.00 0.07 C ATOM 1003 CG GLN A 67 -1.540 9.026 -0.754 1.00 0.08 C ATOM 1004 CD GLN A 67 -0.584 10.175 -0.534 1.00 0.11 C ATOM 1005 OE1 GLN A 67 -0.286 10.546 0.601 1.00 0.14 O ATOM 1006 NE2 GLN A 67 -0.065 10.718 -1.621 1.00 0.10 N ATOM 0 H GLN A 67 -0.954 7.272 -2.320 1.00 0.05 H new ATOM 0 HA GLN A 67 -3.759 7.546 -1.827 1.00 0.07 H new ATOM 0 HB2 GLN A 67 -1.870 9.724 -2.737 1.00 0.07 H new ATOM 0 HB3 GLN A 67 -3.263 9.862 -1.682 1.00 0.07 H new ATOM 0 HG2 GLN A 67 -2.160 8.902 0.134 1.00 0.08 H new ATOM 0 HG3 GLN A 67 -0.970 8.105 -0.875 1.00 0.08 H new ATOM 0 HE21 GLN A 67 -0.341 10.379 -2.542 1.00 0.10 H new ATOM 0 HE22 GLN A 67 0.612 11.477 -1.539 1.00 0.10 H new ATOM 1015 N THR A 68 -2.580 7.968 -4.823 1.00 0.06 N ATOM 1016 CA THR A 68 -2.923 8.020 -6.213 1.00 0.08 C ATOM 1017 C THR A 68 -3.731 6.787 -6.591 1.00 0.07 C ATOM 1018 O THR A 68 -4.774 6.871 -7.240 1.00 0.09 O ATOM 1019 CB THR A 68 -1.608 8.105 -7.002 1.00 0.11 C ATOM 1020 OG1 THR A 68 -1.123 9.454 -6.998 1.00 0.22 O ATOM 1021 CG2 THR A 68 -1.741 7.592 -8.420 1.00 0.10 C ATOM 0 H THR A 68 -1.586 7.823 -4.646 1.00 0.06 H new ATOM 0 HA THR A 68 -3.542 8.888 -6.441 1.00 0.08 H new ATOM 0 HB THR A 68 -0.889 7.456 -6.503 1.00 0.11 H new ATOM 0 HG1 THR A 68 -0.507 9.578 -6.246 1.00 0.22 H new ATOM 0 HG21 THR A 68 -0.781 7.677 -8.929 1.00 0.10 H new ATOM 0 HG22 THR A 68 -2.051 6.547 -8.401 1.00 0.10 H new ATOM 0 HG23 THR A 68 -2.487 8.182 -8.952 1.00 0.10 H new ATOM 1029 N ALA A 69 -3.222 5.659 -6.149 1.00 0.06 N ATOM 1030 CA ALA A 69 -3.854 4.370 -6.327 1.00 0.07 C ATOM 1031 C ALA A 69 -5.249 4.327 -5.717 1.00 0.10 C ATOM 1032 O ALA A 69 -6.218 3.986 -6.390 1.00 0.13 O ATOM 1033 CB ALA A 69 -2.978 3.305 -5.705 1.00 0.08 C ATOM 0 H ALA A 69 -2.337 5.611 -5.644 1.00 0.06 H new ATOM 0 HA ALA A 69 -3.968 4.188 -7.396 1.00 0.07 H new ATOM 0 HB1 ALA A 69 -3.445 2.329 -5.834 1.00 0.08 H new ATOM 0 HB2 ALA A 69 -2.002 3.307 -6.191 1.00 0.08 H new ATOM 0 HB3 ALA A 69 -2.854 3.511 -4.642 1.00 0.08 H new ATOM 1039 N THR A 70 -5.347 4.684 -4.445 1.00 0.10 N ATOM 1040 CA THR A 70 -6.588 4.518 -3.699 1.00 0.13 C ATOM 1041 C THR A 70 -7.476 5.746 -3.813 1.00 0.14 C ATOM 1042 O THR A 70 -8.694 5.643 -3.969 1.00 0.16 O ATOM 1043 CB THR A 70 -6.297 4.245 -2.209 1.00 0.13 C ATOM 1044 OG1 THR A 70 -5.646 5.382 -1.623 1.00 0.11 O ATOM 1045 CG2 THR A 70 -5.395 3.039 -2.058 1.00 0.13 C ATOM 0 H THR A 70 -4.582 5.091 -3.907 1.00 0.10 H new ATOM 0 HA THR A 70 -7.110 3.665 -4.133 1.00 0.13 H new ATOM 0 HB THR A 70 -7.245 4.055 -1.705 1.00 0.13 H new ATOM 0 HG1 THR A 70 -4.680 5.323 -1.780 1.00 0.11 H new ATOM 0 HG21 THR A 70 -5.200 2.861 -1.001 1.00 0.13 H new ATOM 0 HG22 THR A 70 -5.882 2.164 -2.490 1.00 0.13 H new ATOM 0 HG23 THR A 70 -4.453 3.222 -2.575 1.00 0.13 H new ATOM 1053 N GLY A 71 -6.845 6.904 -3.763 1.00 0.13 N ATOM 1054 CA GLY A 71 -7.579 8.149 -3.752 1.00 0.15 C ATOM 1055 C GLY A 71 -7.688 8.715 -2.357 1.00 0.19 C ATOM 1056 O GLY A 71 -8.218 9.811 -2.149 1.00 0.31 O ATOM 0 H GLY A 71 -5.831 7.006 -3.730 1.00 0.13 H new ATOM 0 HA2 GLY A 71 -7.083 8.871 -4.401 1.00 0.15 H new ATOM 0 HA3 GLY A 71 -8.577 7.988 -4.159 1.00 0.15 H new ATOM 1060 N LEU A 72 -7.151 7.972 -1.406 1.00 0.15 N ATOM 1061 CA LEU A 72 -7.311 8.277 0.002 1.00 0.17 C ATOM 1062 C LEU A 72 -6.140 9.122 0.490 1.00 0.17 C ATOM 1063 O LEU A 72 -5.288 9.527 -0.304 1.00 0.18 O ATOM 1064 CB LEU A 72 -7.428 6.967 0.793 1.00 0.19 C ATOM 1065 CG LEU A 72 -8.792 6.241 0.722 1.00 0.26 C ATOM 1066 CD1 LEU A 72 -9.869 7.025 1.453 1.00 0.65 C ATOM 1067 CD2 LEU A 72 -9.229 5.978 -0.710 1.00 0.32 C ATOM 0 H LEU A 72 -6.591 7.139 -1.590 1.00 0.15 H new ATOM 0 HA LEU A 72 -8.222 8.856 0.156 1.00 0.17 H new ATOM 0 HB2 LEU A 72 -6.658 6.283 0.437 1.00 0.19 H new ATOM 0 HB3 LEU A 72 -7.208 7.179 1.839 1.00 0.19 H new ATOM 0 HG LEU A 72 -8.656 5.278 1.214 1.00 0.26 H new ATOM 0 HD11 LEU A 72 -10.817 6.491 1.386 1.00 0.65 H new ATOM 0 HD12 LEU A 72 -9.589 7.138 2.500 1.00 0.65 H new ATOM 0 HD13 LEU A 72 -9.975 8.010 0.997 1.00 0.65 H new ATOM 0 HD21 LEU A 72 -10.192 5.467 -0.709 1.00 0.32 H new ATOM 0 HD22 LEU A 72 -9.322 6.925 -1.242 1.00 0.32 H new ATOM 0 HD23 LEU A 72 -8.487 5.353 -1.208 1.00 0.32 H new ATOM 1079 N ASN A 73 -6.085 9.374 1.786 1.00 0.18 N ATOM 1080 CA ASN A 73 -5.126 10.328 2.327 1.00 0.20 C ATOM 1081 C ASN A 73 -4.151 9.646 3.280 1.00 0.17 C ATOM 1082 O ASN A 73 -4.439 9.472 4.466 1.00 0.24 O ATOM 1083 CB ASN A 73 -5.862 11.456 3.044 1.00 0.29 C ATOM 1084 CG ASN A 73 -4.933 12.569 3.484 1.00 0.39 C ATOM 1085 OD1 ASN A 73 -3.894 12.812 2.868 1.00 1.08 O ATOM 1086 ND2 ASN A 73 -5.304 13.258 4.550 1.00 1.26 N ATOM 0 H ASN A 73 -6.688 8.936 2.482 1.00 0.18 H new ATOM 0 HA ASN A 73 -4.552 10.743 1.498 1.00 0.20 H new ATOM 0 HB2 ASN A 73 -6.626 11.865 2.382 1.00 0.29 H new ATOM 0 HB3 ASN A 73 -6.378 11.052 3.915 1.00 0.29 H new ATOM 0 HD21 ASN A 73 -4.722 14.023 4.891 1.00 1.26 H new ATOM 0 HD22 ASN A 73 -6.172 13.024 5.031 1.00 1.26 H new ATOM 1093 N LEU A 74 -3.000 9.258 2.751 1.00 0.10 N ATOM 1094 CA LEU A 74 -1.980 8.591 3.539 1.00 0.09 C ATOM 1095 C LEU A 74 -0.935 9.602 4.039 1.00 0.13 C ATOM 1096 O LEU A 74 -1.177 10.810 3.983 1.00 0.17 O ATOM 1097 CB LEU A 74 -1.353 7.465 2.715 1.00 0.07 C ATOM 1098 CG LEU A 74 -2.321 6.343 2.312 1.00 0.08 C ATOM 1099 CD1 LEU A 74 -3.067 6.670 1.020 1.00 0.41 C ATOM 1100 CD2 LEU A 74 -1.575 5.039 2.174 1.00 0.42 C ATOM 0 H LEU A 74 -2.750 9.396 1.772 1.00 0.10 H new ATOM 0 HA LEU A 74 -2.433 8.145 4.425 1.00 0.09 H new ATOM 0 HB2 LEU A 74 -0.920 7.894 1.811 1.00 0.07 H new ATOM 0 HB3 LEU A 74 -0.533 7.030 3.286 1.00 0.07 H new ATOM 0 HG LEU A 74 -3.066 6.249 3.102 1.00 0.08 H new ATOM 0 HD11 LEU A 74 -3.741 5.850 0.771 1.00 0.41 H new ATOM 0 HD12 LEU A 74 -3.643 7.585 1.154 1.00 0.41 H new ATOM 0 HD13 LEU A 74 -2.350 6.808 0.211 1.00 0.41 H new ATOM 0 HD21 LEU A 74 -2.271 4.250 1.888 1.00 0.42 H new ATOM 0 HD22 LEU A 74 -0.806 5.139 1.408 1.00 0.42 H new ATOM 0 HD23 LEU A 74 -1.109 4.784 3.126 1.00 0.42 H new ATOM 1112 N SER A 75 0.229 9.135 4.513 1.00 0.15 N ATOM 1113 CA SER A 75 1.121 10.015 5.275 1.00 0.22 C ATOM 1114 C SER A 75 2.591 9.857 4.873 1.00 0.15 C ATOM 1115 O SER A 75 2.950 8.906 4.183 1.00 0.12 O ATOM 1116 CB SER A 75 0.958 9.751 6.774 1.00 0.35 C ATOM 1117 OG SER A 75 1.670 10.701 7.550 1.00 0.98 O ATOM 0 H SER A 75 0.567 8.181 4.387 1.00 0.15 H new ATOM 0 HA SER A 75 0.834 11.041 5.044 1.00 0.22 H new ATOM 0 HB2 SER A 75 -0.099 9.784 7.037 1.00 0.35 H new ATOM 0 HB3 SER A 75 1.314 8.748 7.009 1.00 0.35 H new ATOM 0 HG SER A 75 1.544 10.506 8.502 1.00 0.98 H new ATOM 1123 N SER A 76 3.434 10.781 5.323 1.00 0.21 N ATOM 1124 CA SER A 76 4.847 10.803 4.952 1.00 0.22 C ATOM 1125 C SER A 76 5.581 9.537 5.405 1.00 0.18 C ATOM 1126 O SER A 76 6.326 8.926 4.634 1.00 0.23 O ATOM 1127 CB SER A 76 5.509 12.045 5.550 1.00 0.31 C ATOM 1128 OG SER A 76 5.112 12.230 6.900 1.00 1.32 O ATOM 0 H SER A 76 3.159 11.534 5.953 1.00 0.21 H new ATOM 0 HA SER A 76 4.911 10.837 3.864 1.00 0.22 H new ATOM 0 HB2 SER A 76 6.593 11.946 5.496 1.00 0.31 H new ATOM 0 HB3 SER A 76 5.240 12.924 4.964 1.00 0.31 H new ATOM 0 HG SER A 76 5.549 13.029 7.263 1.00 1.32 H new ATOM 1134 N THR A 77 5.339 9.125 6.639 1.00 0.15 N ATOM 1135 CA THR A 77 6.006 7.964 7.208 1.00 0.13 C ATOM 1136 C THR A 77 5.052 6.791 7.219 1.00 0.10 C ATOM 1137 O THR A 77 5.100 5.926 8.082 1.00 0.11 O ATOM 1138 CB THR A 77 6.507 8.249 8.631 1.00 0.18 C ATOM 1139 OG1 THR A 77 5.488 8.925 9.381 1.00 0.25 O ATOM 1140 CG2 THR A 77 7.767 9.092 8.584 1.00 0.21 C ATOM 0 H THR A 77 4.680 9.581 7.270 1.00 0.15 H new ATOM 0 HA THR A 77 6.873 7.728 6.591 1.00 0.13 H new ATOM 0 HB THR A 77 6.739 7.303 9.120 1.00 0.18 H new ATOM 0 HG1 THR A 77 5.813 9.102 10.288 1.00 0.25 H new ATOM 0 HG21 THR A 77 8.112 9.287 9.599 1.00 0.21 H new ATOM 0 HG22 THR A 77 8.542 8.558 8.034 1.00 0.21 H new ATOM 0 HG23 THR A 77 7.554 10.037 8.085 1.00 0.21 H new ATOM 1148 N LEU A 78 4.191 6.801 6.224 1.00 0.08 N ATOM 1149 CA LEU A 78 3.136 5.817 6.048 1.00 0.06 C ATOM 1150 C LEU A 78 3.666 4.385 6.194 1.00 0.05 C ATOM 1151 O LEU A 78 3.231 3.634 7.069 1.00 0.06 O ATOM 1152 CB LEU A 78 2.534 6.058 4.659 1.00 0.06 C ATOM 1153 CG LEU A 78 1.339 5.209 4.241 1.00 0.06 C ATOM 1154 CD1 LEU A 78 1.783 4.002 3.441 1.00 0.07 C ATOM 1155 CD2 LEU A 78 0.519 4.810 5.451 1.00 0.09 C ATOM 0 H LEU A 78 4.203 7.512 5.493 1.00 0.08 H new ATOM 0 HA LEU A 78 2.376 5.928 6.821 1.00 0.06 H new ATOM 0 HB2 LEU A 78 2.237 7.105 4.601 1.00 0.06 H new ATOM 0 HB3 LEU A 78 3.323 5.909 3.922 1.00 0.06 H new ATOM 0 HG LEU A 78 0.701 5.809 3.592 1.00 0.06 H new ATOM 0 HD11 LEU A 78 0.911 3.414 3.156 1.00 0.07 H new ATOM 0 HD12 LEU A 78 2.307 4.333 2.544 1.00 0.07 H new ATOM 0 HD13 LEU A 78 2.451 3.390 4.047 1.00 0.07 H new ATOM 0 HD21 LEU A 78 -0.329 4.205 5.132 1.00 0.09 H new ATOM 0 HD22 LEU A 78 1.139 4.233 6.137 1.00 0.09 H new ATOM 0 HD23 LEU A 78 0.156 5.705 5.956 1.00 0.09 H new ATOM 1167 N ILE A 79 4.610 4.025 5.344 1.00 0.05 N ATOM 1168 CA ILE A 79 5.167 2.674 5.330 1.00 0.05 C ATOM 1169 C ILE A 79 6.176 2.443 6.446 1.00 0.06 C ATOM 1170 O ILE A 79 6.844 1.410 6.495 1.00 0.07 O ATOM 1171 CB ILE A 79 5.843 2.404 3.984 1.00 0.04 C ATOM 1172 CG1 ILE A 79 7.042 3.318 3.783 1.00 0.04 C ATOM 1173 CG2 ILE A 79 4.871 2.605 2.846 1.00 0.04 C ATOM 1174 CD1 ILE A 79 7.544 3.312 2.365 1.00 0.05 C ATOM 0 H ILE A 79 5.013 4.651 4.647 1.00 0.05 H new ATOM 0 HA ILE A 79 4.335 1.988 5.487 1.00 0.05 H new ATOM 0 HB ILE A 79 6.181 1.368 3.991 1.00 0.04 H new ATOM 0 HG12 ILE A 79 6.769 4.335 4.063 1.00 0.04 H new ATOM 0 HG13 ILE A 79 7.846 3.008 4.450 1.00 0.04 H new ATOM 0 HG21 ILE A 79 5.374 2.408 1.899 1.00 0.04 H new ATOM 0 HG22 ILE A 79 4.030 1.921 2.960 1.00 0.04 H new ATOM 0 HG23 ILE A 79 4.506 3.632 2.856 1.00 0.04 H new ATOM 0 HD11 ILE A 79 8.400 3.981 2.279 1.00 0.05 H new ATOM 0 HD12 ILE A 79 7.845 2.301 2.090 1.00 0.05 H new ATOM 0 HD13 ILE A 79 6.751 3.649 1.697 1.00 0.05 H new ATOM 1186 N PHE A 80 6.288 3.405 7.334 1.00 0.08 N ATOM 1187 CA PHE A 80 7.151 3.270 8.486 1.00 0.10 C ATOM 1188 C PHE A 80 6.299 3.342 9.737 1.00 0.12 C ATOM 1189 O PHE A 80 6.756 3.090 10.848 1.00 0.19 O ATOM 1190 CB PHE A 80 8.228 4.349 8.466 1.00 0.11 C ATOM 1191 CG PHE A 80 9.102 4.260 7.244 1.00 0.11 C ATOM 1192 CD1 PHE A 80 9.415 5.390 6.509 1.00 0.12 C ATOM 1193 CD2 PHE A 80 9.588 3.033 6.818 1.00 0.12 C ATOM 1194 CE1 PHE A 80 10.198 5.297 5.374 1.00 0.14 C ATOM 1195 CE2 PHE A 80 10.370 2.931 5.686 1.00 0.14 C ATOM 1196 CZ PHE A 80 10.676 4.067 4.961 1.00 0.14 C ATOM 0 H PHE A 80 5.790 4.293 7.280 1.00 0.08 H new ATOM 0 HA PHE A 80 7.664 2.308 8.468 1.00 0.10 H new ATOM 0 HB2 PHE A 80 7.756 5.331 8.502 1.00 0.11 H new ATOM 0 HB3 PHE A 80 8.846 4.259 9.359 1.00 0.11 H new ATOM 0 HD1 PHE A 80 9.044 6.354 6.825 1.00 0.12 H new ATOM 0 HD2 PHE A 80 9.350 2.143 7.382 1.00 0.12 H new ATOM 0 HE1 PHE A 80 10.437 6.186 4.809 1.00 0.14 H new ATOM 0 HE2 PHE A 80 10.741 1.968 5.368 1.00 0.14 H new ATOM 0 HZ PHE A 80 11.287 3.994 4.074 1.00 0.14 H new ATOM 1206 N ASP A 81 5.044 3.698 9.518 1.00 0.11 N ATOM 1207 CA ASP A 81 4.024 3.610 10.535 1.00 0.13 C ATOM 1208 C ASP A 81 3.460 2.212 10.483 1.00 0.10 C ATOM 1209 O ASP A 81 3.163 1.584 11.498 1.00 0.12 O ATOM 1210 CB ASP A 81 2.899 4.596 10.251 1.00 0.18 C ATOM 1211 CG ASP A 81 2.218 5.087 11.513 1.00 0.55 C ATOM 1212 OD1 ASP A 81 1.367 4.354 12.063 1.00 0.89 O ATOM 1213 OD2 ASP A 81 2.511 6.219 11.947 1.00 0.82 O ATOM 0 H ASP A 81 4.709 4.057 8.624 1.00 0.11 H new ATOM 0 HA ASP A 81 4.452 3.840 11.511 1.00 0.13 H new ATOM 0 HB2 ASP A 81 3.299 5.449 9.704 1.00 0.18 H new ATOM 0 HB3 ASP A 81 2.160 4.121 9.606 1.00 0.18 H new ATOM 1218 N HIS A 82 3.320 1.753 9.250 1.00 0.06 N ATOM 1219 CA HIS A 82 2.825 0.440 8.939 1.00 0.05 C ATOM 1220 C HIS A 82 3.923 -0.281 8.188 1.00 0.05 C ATOM 1221 O HIS A 82 4.177 0.004 7.022 1.00 0.05 O ATOM 1222 CB HIS A 82 1.562 0.556 8.091 1.00 0.05 C ATOM 1223 CG HIS A 82 0.598 1.555 8.644 1.00 0.07 C ATOM 1224 ND1 HIS A 82 0.462 2.876 8.390 1.00 0.10 N flip ATOM 1225 CD2 HIS A 82 -0.313 1.262 9.628 1.00 0.09 C flip ATOM 1226 CE1 HIS A 82 -0.512 3.358 9.225 1.00 0.12 C flip ATOM 1227 NE2 HIS A 82 -0.964 2.359 9.961 1.00 0.11 N flip ATOM 0 H HIS A 82 3.556 2.303 8.424 1.00 0.06 H new ATOM 0 HA HIS A 82 2.564 -0.114 9.841 1.00 0.05 H new ATOM 0 HB2 HIS A 82 1.834 0.841 7.075 1.00 0.05 H new ATOM 0 HB3 HIS A 82 1.077 -0.418 8.030 1.00 0.05 H new ATOM 0 HD2 HIS A 82 -0.472 0.286 10.062 1.00 0.09 H new ATOM 0 HE1 HIS A 82 -0.852 4.382 9.273 1.00 0.12 H new ATOM 0 HE2 HIS A 82 -1.695 2.425 10.669 1.00 0.11 H new ATOM 1236 N PRO A 83 4.587 -1.207 8.866 1.00 0.05 N ATOM 1237 CA PRO A 83 5.891 -1.729 8.451 1.00 0.06 C ATOM 1238 C PRO A 83 5.894 -2.388 7.084 1.00 0.05 C ATOM 1239 O PRO A 83 6.828 -2.210 6.308 1.00 0.06 O ATOM 1240 CB PRO A 83 6.227 -2.760 9.537 1.00 0.08 C ATOM 1241 CG PRO A 83 4.912 -3.109 10.153 1.00 0.09 C ATOM 1242 CD PRO A 83 4.099 -1.851 10.090 1.00 0.06 C ATOM 0 HA PRO A 83 6.614 -0.919 8.354 1.00 0.06 H new ATOM 0 HB2 PRO A 83 6.710 -3.640 9.111 1.00 0.08 H new ATOM 0 HB3 PRO A 83 6.913 -2.346 10.276 1.00 0.08 H new ATOM 0 HG2 PRO A 83 4.426 -3.919 9.609 1.00 0.09 H new ATOM 0 HG3 PRO A 83 5.037 -3.446 11.182 1.00 0.09 H new ATOM 0 HD2 PRO A 83 3.031 -2.062 10.037 1.00 0.06 H new ATOM 0 HD3 PRO A 83 4.257 -1.224 10.967 1.00 0.06 H new ATOM 1250 N THR A 84 4.858 -3.142 6.782 1.00 0.04 N ATOM 1251 CA THR A 84 4.849 -3.938 5.591 1.00 0.04 C ATOM 1252 C THR A 84 3.710 -3.533 4.691 1.00 0.03 C ATOM 1253 O THR A 84 2.748 -2.918 5.141 1.00 0.03 O ATOM 1254 CB THR A 84 4.714 -5.420 5.952 1.00 0.06 C ATOM 1255 OG1 THR A 84 3.471 -5.638 6.633 1.00 0.07 O ATOM 1256 CG2 THR A 84 5.861 -5.866 6.844 1.00 0.07 C ATOM 0 H THR A 84 4.014 -3.215 7.351 1.00 0.04 H new ATOM 0 HA THR A 84 5.789 -3.777 5.064 1.00 0.04 H new ATOM 0 HB THR A 84 4.741 -6.002 5.031 1.00 0.06 H new ATOM 0 HG1 THR A 84 3.498 -6.502 7.095 1.00 0.07 H new ATOM 0 HG21 THR A 84 5.743 -6.922 7.087 1.00 0.07 H new ATOM 0 HG22 THR A 84 6.807 -5.717 6.323 1.00 0.07 H new ATOM 0 HG23 THR A 84 5.857 -5.279 7.763 1.00 0.07 H new ATOM 1264 N PRO A 85 3.807 -3.864 3.398 1.00 0.04 N ATOM 1265 CA PRO A 85 2.712 -3.664 2.454 1.00 0.03 C ATOM 1266 C PRO A 85 1.472 -4.408 2.914 1.00 0.04 C ATOM 1267 O PRO A 85 0.361 -4.149 2.472 1.00 0.04 O ATOM 1268 CB PRO A 85 3.243 -4.250 1.143 1.00 0.04 C ATOM 1269 CG PRO A 85 4.724 -4.306 1.293 1.00 0.05 C ATOM 1270 CD PRO A 85 4.998 -4.442 2.762 1.00 0.04 C ATOM 0 HA PRO A 85 2.422 -2.618 2.357 1.00 0.03 H new ATOM 0 HB2 PRO A 85 2.831 -5.243 0.963 1.00 0.04 H new ATOM 0 HB3 PRO A 85 2.959 -3.628 0.294 1.00 0.04 H new ATOM 0 HG2 PRO A 85 5.138 -5.150 0.741 1.00 0.05 H new ATOM 0 HG3 PRO A 85 5.189 -3.405 0.893 1.00 0.05 H new ATOM 0 HD2 PRO A 85 5.137 -5.485 3.048 1.00 0.04 H new ATOM 0 HD3 PRO A 85 5.904 -3.909 3.051 1.00 0.04 H new ATOM 1278 N HIS A 86 1.693 -5.320 3.833 1.00 0.04 N ATOM 1279 CA HIS A 86 0.619 -6.040 4.486 1.00 0.04 C ATOM 1280 C HIS A 86 -0.069 -5.105 5.469 1.00 0.04 C ATOM 1281 O HIS A 86 -1.290 -4.980 5.479 1.00 0.06 O ATOM 1282 CB HIS A 86 1.201 -7.268 5.198 1.00 0.06 C ATOM 1283 CG HIS A 86 0.450 -7.731 6.417 1.00 0.10 C ATOM 1284 ND1 HIS A 86 0.405 -7.216 7.671 1.00 0.15 N flip ATOM 1285 CD2 HIS A 86 -0.344 -8.855 6.439 1.00 0.11 C flip ATOM 1286 CE1 HIS A 86 -0.407 -8.031 8.420 1.00 0.18 C flip ATOM 1287 NE2 HIS A 86 -0.846 -9.011 7.651 1.00 0.16 N flip ATOM 0 H HIS A 86 2.625 -5.586 4.151 1.00 0.04 H new ATOM 0 HA HIS A 86 -0.118 -6.383 3.759 1.00 0.04 H new ATOM 0 HB2 HIS A 86 1.244 -8.092 4.486 1.00 0.06 H new ATOM 0 HB3 HIS A 86 2.227 -7.044 5.489 1.00 0.06 H new ATOM 0 HD2 HIS A 86 -0.528 -9.507 5.598 1.00 0.11 H new ATOM 0 HE1 HIS A 86 -0.647 -7.894 9.464 1.00 0.18 H new ATOM 0 HE2 HIS A 86 -1.469 -9.763 7.944 1.00 0.16 H new ATOM 1296 N ALA A 87 0.752 -4.429 6.264 1.00 0.03 N ATOM 1297 CA ALA A 87 0.273 -3.531 7.306 1.00 0.03 C ATOM 1298 C ALA A 87 -0.271 -2.264 6.694 1.00 0.03 C ATOM 1299 O ALA A 87 -1.073 -1.546 7.287 1.00 0.06 O ATOM 1300 CB ALA A 87 1.400 -3.188 8.264 1.00 0.04 C ATOM 0 H ALA A 87 1.768 -4.488 6.204 1.00 0.03 H new ATOM 0 HA ALA A 87 -0.523 -4.034 7.855 1.00 0.03 H new ATOM 0 HB1 ALA A 87 1.028 -2.516 9.038 1.00 0.04 H new ATOM 0 HB2 ALA A 87 1.775 -4.101 8.726 1.00 0.04 H new ATOM 0 HB3 ALA A 87 2.207 -2.700 7.717 1.00 0.04 H new ATOM 1306 N VAL A 88 0.183 -2.005 5.496 1.00 0.02 N ATOM 1307 CA VAL A 88 -0.201 -0.820 4.777 1.00 0.03 C ATOM 1308 C VAL A 88 -1.485 -1.059 4.024 1.00 0.03 C ATOM 1309 O VAL A 88 -2.386 -0.229 4.047 1.00 0.04 O ATOM 1310 CB VAL A 88 0.900 -0.403 3.801 1.00 0.03 C ATOM 1311 CG1 VAL A 88 0.409 0.681 2.871 1.00 0.04 C ATOM 1312 CG2 VAL A 88 2.147 0.036 4.547 1.00 0.03 C ATOM 0 H VAL A 88 0.830 -2.611 4.991 1.00 0.02 H new ATOM 0 HA VAL A 88 -0.354 -0.017 5.498 1.00 0.03 H new ATOM 0 HB VAL A 88 1.164 -1.269 3.195 1.00 0.03 H new ATOM 0 HG11 VAL A 88 1.209 0.962 2.186 1.00 0.04 H new ATOM 0 HG12 VAL A 88 -0.444 0.313 2.302 1.00 0.04 H new ATOM 0 HG13 VAL A 88 0.108 1.552 3.454 1.00 0.04 H new ATOM 0 HG21 VAL A 88 2.915 0.328 3.831 1.00 0.03 H new ATOM 0 HG22 VAL A 88 1.908 0.884 5.188 1.00 0.03 H new ATOM 0 HG23 VAL A 88 2.515 -0.788 5.158 1.00 0.03 H new ATOM 1322 N ALA A 89 -1.573 -2.200 3.372 1.00 0.03 N ATOM 1323 CA ALA A 89 -2.770 -2.545 2.642 1.00 0.04 C ATOM 1324 C ALA A 89 -3.968 -2.598 3.567 1.00 0.04 C ATOM 1325 O ALA A 89 -5.028 -2.098 3.219 1.00 0.06 O ATOM 1326 CB ALA A 89 -2.608 -3.858 1.917 1.00 0.04 C ATOM 0 H ALA A 89 -0.832 -2.900 3.334 1.00 0.03 H new ATOM 0 HA ALA A 89 -2.940 -1.766 1.899 1.00 0.04 H new ATOM 0 HB1 ALA A 89 -3.526 -4.091 1.377 1.00 0.04 H new ATOM 0 HB2 ALA A 89 -1.780 -3.784 1.212 1.00 0.04 H new ATOM 0 HB3 ALA A 89 -2.401 -4.649 2.638 1.00 0.04 H new ATOM 1332 N GLU A 90 -3.805 -3.165 4.764 1.00 0.04 N ATOM 1333 CA GLU A 90 -4.915 -3.215 5.706 1.00 0.05 C ATOM 1334 C GLU A 90 -5.180 -1.820 6.249 1.00 0.05 C ATOM 1335 O GLU A 90 -6.298 -1.485 6.641 1.00 0.07 O ATOM 1336 CB GLU A 90 -4.622 -4.179 6.845 1.00 0.08 C ATOM 1337 CG GLU A 90 -3.302 -3.908 7.528 1.00 0.11 C ATOM 1338 CD GLU A 90 -3.098 -4.760 8.756 1.00 0.21 C ATOM 1339 OE1 GLU A 90 -3.479 -4.317 9.858 1.00 0.34 O ATOM 1340 OE2 GLU A 90 -2.552 -5.878 8.624 1.00 0.30 O ATOM 0 H GLU A 90 -2.936 -3.585 5.095 1.00 0.04 H new ATOM 0 HA GLU A 90 -5.801 -3.576 5.184 1.00 0.05 H new ATOM 0 HB2 GLU A 90 -5.424 -4.117 7.581 1.00 0.08 H new ATOM 0 HB3 GLU A 90 -4.622 -5.198 6.459 1.00 0.08 H new ATOM 0 HG2 GLU A 90 -2.489 -4.090 6.825 1.00 0.11 H new ATOM 0 HG3 GLU A 90 -3.251 -2.856 7.808 1.00 0.11 H new ATOM 1347 N HIS A 91 -4.131 -1.011 6.267 1.00 0.05 N ATOM 1348 CA HIS A 91 -4.240 0.383 6.624 1.00 0.05 C ATOM 1349 C HIS A 91 -5.061 1.127 5.580 1.00 0.05 C ATOM 1350 O HIS A 91 -5.674 2.154 5.869 1.00 0.06 O ATOM 1351 CB HIS A 91 -2.848 1.004 6.772 1.00 0.05 C ATOM 1352 CG HIS A 91 -2.864 2.496 6.809 1.00 0.06 C ATOM 1353 ND1 HIS A 91 -3.285 3.228 7.898 1.00 0.08 N ATOM 1354 CD2 HIS A 91 -2.525 3.390 5.861 1.00 0.07 C ATOM 1355 CE1 HIS A 91 -3.203 4.515 7.615 1.00 0.10 C ATOM 1356 NE2 HIS A 91 -2.742 4.640 6.386 1.00 0.09 N ATOM 0 H HIS A 91 -3.184 -1.309 6.034 1.00 0.05 H new ATOM 0 HA HIS A 91 -4.751 0.465 7.583 1.00 0.05 H new ATOM 0 HB2 HIS A 91 -2.387 0.630 7.686 1.00 0.05 H new ATOM 0 HB3 HIS A 91 -2.222 0.675 5.942 1.00 0.05 H new ATOM 0 HD2 HIS A 91 -2.152 3.166 4.873 1.00 0.07 H new ATOM 0 HE1 HIS A 91 -3.468 5.326 8.277 1.00 0.10 H new ATOM 0 HE2 HIS A 91 -2.574 5.523 5.903 1.00 0.09 H new ATOM 1365 N LEU A 92 -5.070 0.605 4.365 1.00 0.05 N ATOM 1366 CA LEU A 92 -5.838 1.199 3.293 1.00 0.06 C ATOM 1367 C LEU A 92 -7.316 0.898 3.468 1.00 0.08 C ATOM 1368 O LEU A 92 -8.156 1.589 2.913 1.00 0.12 O ATOM 1369 CB LEU A 92 -5.308 0.732 1.932 1.00 0.07 C ATOM 1370 CG LEU A 92 -4.223 1.636 1.333 1.00 0.07 C ATOM 1371 CD1 LEU A 92 -3.275 2.146 2.407 1.00 0.07 C ATOM 1372 CD2 LEU A 92 -3.438 0.896 0.272 1.00 0.09 C ATOM 0 H LEU A 92 -4.551 -0.232 4.100 1.00 0.05 H new ATOM 0 HA LEU A 92 -5.723 2.282 3.330 1.00 0.06 H new ATOM 0 HB2 LEU A 92 -4.907 -0.276 2.038 1.00 0.07 H new ATOM 0 HB3 LEU A 92 -6.141 0.672 1.232 1.00 0.07 H new ATOM 0 HG LEU A 92 -4.723 2.491 0.878 1.00 0.07 H new ATOM 0 HD11 LEU A 92 -2.518 2.784 1.951 1.00 0.07 H new ATOM 0 HD12 LEU A 92 -3.836 2.720 3.145 1.00 0.07 H new ATOM 0 HD13 LEU A 92 -2.791 1.301 2.896 1.00 0.07 H new ATOM 0 HD21 LEU A 92 -2.673 1.554 -0.140 1.00 0.09 H new ATOM 0 HD22 LEU A 92 -2.963 0.021 0.715 1.00 0.09 H new ATOM 0 HD23 LEU A 92 -4.112 0.579 -0.524 1.00 0.09 H new ATOM 1384 N LEU A 93 -7.617 -0.094 4.301 1.00 0.08 N ATOM 1385 CA LEU A 93 -9.003 -0.454 4.612 1.00 0.10 C ATOM 1386 C LEU A 93 -9.571 0.575 5.553 1.00 0.11 C ATOM 1387 O LEU A 93 -10.757 0.883 5.534 1.00 0.13 O ATOM 1388 CB LEU A 93 -9.108 -1.820 5.281 1.00 0.12 C ATOM 1389 CG LEU A 93 -8.916 -3.050 4.394 1.00 0.13 C ATOM 1390 CD1 LEU A 93 -7.819 -2.835 3.373 1.00 0.44 C ATOM 1391 CD2 LEU A 93 -8.581 -4.239 5.267 1.00 0.42 C ATOM 0 H LEU A 93 -6.919 -0.667 4.776 1.00 0.08 H new ATOM 0 HA LEU A 93 -9.554 -0.491 3.672 1.00 0.10 H new ATOM 0 HB2 LEU A 93 -8.369 -1.862 6.081 1.00 0.12 H new ATOM 0 HB3 LEU A 93 -10.089 -1.892 5.750 1.00 0.12 H new ATOM 0 HG LEU A 93 -9.842 -3.231 3.849 1.00 0.13 H new ATOM 0 HD11 LEU A 93 -7.711 -3.730 2.761 1.00 0.44 H new ATOM 0 HD12 LEU A 93 -8.076 -1.988 2.736 1.00 0.44 H new ATOM 0 HD13 LEU A 93 -6.879 -2.631 3.886 1.00 0.44 H new ATOM 0 HD21 LEU A 93 -8.442 -5.121 4.642 1.00 0.42 H new ATOM 0 HD22 LEU A 93 -7.663 -4.038 5.820 1.00 0.42 H new ATOM 0 HD23 LEU A 93 -9.396 -4.416 5.969 1.00 0.42 H new ATOM 1403 N GLU A 94 -8.685 1.102 6.377 1.00 0.11 N ATOM 1404 CA GLU A 94 -9.019 2.138 7.335 1.00 0.13 C ATOM 1405 C GLU A 94 -9.543 3.373 6.624 1.00 0.14 C ATOM 1406 O GLU A 94 -10.318 4.156 7.173 1.00 0.17 O ATOM 1407 CB GLU A 94 -7.766 2.487 8.119 1.00 0.15 C ATOM 1408 CG GLU A 94 -7.457 1.510 9.237 1.00 0.26 C ATOM 1409 CD GLU A 94 -8.555 1.472 10.276 1.00 0.44 C ATOM 1410 OE1 GLU A 94 -9.444 0.601 10.177 1.00 0.59 O ATOM 1411 OE2 GLU A 94 -8.532 2.313 11.199 1.00 0.64 O ATOM 0 H GLU A 94 -7.705 0.820 6.400 1.00 0.11 H new ATOM 0 HA GLU A 94 -9.798 1.778 8.007 1.00 0.13 H new ATOM 0 HB2 GLU A 94 -6.918 2.523 7.435 1.00 0.15 H new ATOM 0 HB3 GLU A 94 -7.878 3.486 8.541 1.00 0.15 H new ATOM 0 HG2 GLU A 94 -7.319 0.513 8.819 1.00 0.26 H new ATOM 0 HG3 GLU A 94 -6.517 1.789 9.713 1.00 0.26 H new ATOM 1418 N GLN A 95 -9.099 3.532 5.394 1.00 0.12 N ATOM 1419 CA GLN A 95 -9.461 4.665 4.579 1.00 0.14 C ATOM 1420 C GLN A 95 -10.805 4.422 3.903 1.00 0.15 C ATOM 1421 O GLN A 95 -11.514 5.352 3.534 1.00 0.16 O ATOM 1422 CB GLN A 95 -8.379 4.832 3.524 1.00 0.13 C ATOM 1423 CG GLN A 95 -6.986 4.557 4.053 1.00 0.11 C ATOM 1424 CD GLN A 95 -6.518 5.599 5.033 1.00 0.14 C ATOM 1425 OE1 GLN A 95 -6.848 6.777 4.921 1.00 0.18 O ATOM 1426 NE2 GLN A 95 -5.770 5.159 6.022 1.00 0.13 N ATOM 0 H GLN A 95 -8.473 2.872 4.932 1.00 0.12 H new ATOM 0 HA GLN A 95 -9.548 5.561 5.193 1.00 0.14 H new ATOM 0 HB2 GLN A 95 -8.585 4.159 2.692 1.00 0.13 H new ATOM 0 HB3 GLN A 95 -8.418 5.848 3.130 1.00 0.13 H new ATOM 0 HG2 GLN A 95 -6.972 3.579 4.535 1.00 0.11 H new ATOM 0 HG3 GLN A 95 -6.288 4.511 3.217 1.00 0.11 H new ATOM 0 HE21 GLN A 95 -5.522 4.171 6.073 1.00 0.13 H new ATOM 0 HE22 GLN A 95 -5.439 5.806 6.738 1.00 0.13 H new ATOM 1435 N ILE A 96 -11.141 3.154 3.767 1.00 0.16 N ATOM 1436 CA ILE A 96 -12.278 2.714 2.981 1.00 0.19 C ATOM 1437 C ILE A 96 -13.617 3.053 3.640 1.00 0.24 C ATOM 1438 O ILE A 96 -13.770 2.977 4.859 1.00 0.25 O ATOM 1439 CB ILE A 96 -12.125 1.204 2.745 1.00 0.17 C ATOM 1440 CG1 ILE A 96 -10.781 0.966 2.084 1.00 0.15 C ATOM 1441 CG2 ILE A 96 -13.237 0.616 1.908 1.00 0.19 C ATOM 1442 CD1 ILE A 96 -10.675 1.516 0.675 1.00 0.19 C ATOM 0 H ILE A 96 -10.626 2.390 4.205 1.00 0.16 H new ATOM 0 HA ILE A 96 -12.288 3.246 2.030 1.00 0.19 H new ATOM 0 HB ILE A 96 -12.183 0.700 3.710 1.00 0.17 H new ATOM 0 HG12 ILE A 96 -10.002 1.418 2.698 1.00 0.15 H new ATOM 0 HG13 ILE A 96 -10.586 -0.106 2.059 1.00 0.15 H new ATOM 0 HG21 ILE A 96 -13.069 -0.453 1.779 1.00 0.19 H new ATOM 0 HG22 ILE A 96 -14.192 0.775 2.408 1.00 0.19 H new ATOM 0 HG23 ILE A 96 -13.253 1.101 0.932 1.00 0.19 H new ATOM 0 HD11 ILE A 96 -9.683 1.304 0.275 1.00 0.19 H new ATOM 0 HD12 ILE A 96 -11.429 1.046 0.043 1.00 0.19 H new ATOM 0 HD13 ILE A 96 -10.836 2.594 0.692 1.00 0.19 H new ATOM 1454 N PRO A 97 -14.592 3.446 2.809 1.00 0.27 N ATOM 1455 CA PRO A 97 -15.905 3.936 3.245 1.00 0.33 C ATOM 1456 C PRO A 97 -16.876 2.832 3.678 1.00 0.35 C ATOM 1457 O PRO A 97 -17.696 2.367 2.885 1.00 0.36 O ATOM 1458 CB PRO A 97 -16.427 4.620 1.986 1.00 0.36 C ATOM 1459 CG PRO A 97 -15.853 3.803 0.890 1.00 0.33 C ATOM 1460 CD PRO A 97 -14.475 3.456 1.343 1.00 0.28 C ATOM 0 HA PRO A 97 -15.820 4.571 4.127 1.00 0.33 H new ATOM 0 HB2 PRO A 97 -17.517 4.627 1.954 1.00 0.36 H new ATOM 0 HB3 PRO A 97 -16.100 5.658 1.927 1.00 0.36 H new ATOM 0 HG2 PRO A 97 -16.447 2.906 0.714 1.00 0.33 H new ATOM 0 HG3 PRO A 97 -15.831 4.360 -0.047 1.00 0.33 H new ATOM 0 HD2 PRO A 97 -14.157 2.487 0.958 1.00 0.28 H new ATOM 0 HD3 PRO A 97 -13.743 4.189 1.003 1.00 0.28 H new ATOM 1468 N GLY A 98 -16.776 2.405 4.927 1.00 0.36 N ATOM 1469 CA GLY A 98 -17.765 1.493 5.491 1.00 0.39 C ATOM 1470 C GLY A 98 -17.553 0.043 5.093 1.00 0.38 C ATOM 1471 O GLY A 98 -17.485 -0.839 5.950 1.00 0.42 O ATOM 0 H GLY A 98 -16.028 2.671 5.567 1.00 0.36 H new ATOM 0 HA2 GLY A 98 -17.739 1.570 6.578 1.00 0.39 H new ATOM 0 HA3 GLY A 98 -18.759 1.807 5.173 1.00 0.39 H new ATOM 1475 N ILE A 99 -17.472 -0.201 3.792 1.00 0.34 N ATOM 1476 CA ILE A 99 -17.229 -1.540 3.251 1.00 0.34 C ATOM 1477 C ILE A 99 -15.950 -2.153 3.812 1.00 0.37 C ATOM 1478 O ILE A 99 -15.851 -3.372 3.961 1.00 0.59 O ATOM 1479 CB ILE A 99 -17.110 -1.508 1.715 1.00 0.32 C ATOM 1480 CG1 ILE A 99 -16.576 -0.147 1.272 1.00 0.39 C ATOM 1481 CG2 ILE A 99 -18.448 -1.809 1.062 1.00 0.34 C ATOM 1482 CD1 ILE A 99 -15.690 -0.199 0.056 1.00 0.29 C ATOM 0 H ILE A 99 -17.572 0.521 3.078 1.00 0.34 H new ATOM 0 HA ILE A 99 -18.084 -2.148 3.547 1.00 0.34 H new ATOM 0 HB ILE A 99 -16.410 -2.281 1.397 1.00 0.32 H new ATOM 0 HG12 ILE A 99 -17.419 0.512 1.066 1.00 0.39 H new ATOM 0 HG13 ILE A 99 -16.018 0.298 2.096 1.00 0.39 H new ATOM 0 HG21 ILE A 99 -18.338 -1.781 -0.022 1.00 0.34 H new ATOM 0 HG22 ILE A 99 -18.787 -2.799 1.367 1.00 0.34 H new ATOM 0 HG23 ILE A 99 -19.180 -1.064 1.372 1.00 0.34 H new ATOM 0 HD11 ILE A 99 -15.353 0.808 -0.192 1.00 0.29 H new ATOM 0 HD12 ILE A 99 -14.826 -0.830 0.262 1.00 0.29 H new ATOM 0 HD13 ILE A 99 -16.249 -0.612 -0.784 1.00 0.29 H new ATOM 1494 N GLY A 100 -14.978 -1.304 4.111 1.00 0.26 N ATOM 1495 CA GLY A 100 -13.707 -1.766 4.607 1.00 0.28 C ATOM 1496 C GLY A 100 -13.576 -1.549 6.100 1.00 0.56 C ATOM 1497 O GLY A 100 -13.891 -2.478 6.872 1.00 1.33 O ATOM 1498 OXT GLY A 100 -13.203 -0.434 6.516 1.00 1.31 O ATOM 0 H GLY A 100 -15.053 -0.291 4.016 1.00 0.26 H new ATOM 0 HA2 GLY A 100 -13.592 -2.826 4.382 1.00 0.28 H new ATOM 0 HA3 GLY A 100 -12.903 -1.242 4.091 1.00 0.28 H new TER 1502 GLY A 100