USER MOD reduce.3.24.130724 H: found=0, std=0, add=754, rem=0, adj=30 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= -1.47 F(o=-4.8,f=-4.2) USER MOD Set 1.2: A 91 HIS : no HD1:sc= -2.8! K(o=-4.2!,f=-5.9) USER MOD Set 1.3: A 95 GLN : amide:sc= 0.0821 K(o=-4.2,f=-4.8) USER MOD Set 2.1: A 45 THR OG1 : rot 62:sc= 0.192 USER MOD Set 2.2: A 46 HIS :FLIP no HD1:sc= 0.156 F(o=-0.21,f=0.35) USER MOD Single : A 1 GLY N :NH3+ -125:sc= 0.0962 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.261 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0173 USER MOD Single : A 8 THR OG1 : rot -70:sc= -0.314 USER MOD Single : A 9 SER OG : rot 89:sc= 1.17 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -4.1! C(o=-4.1!,f=-13!) USER MOD Single : A 23 THR OG1 : rot -33:sc= -1.3 USER MOD Single : A 25 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0321) USER MOD Single : A 30 GLN : amide:sc= -2.15! C(o=-2.1!,f=-5!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= -0.0629 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.0428 USER MOD Single : A 42 SER OG : rot -57:sc= 0.473 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 -146:sc= -2.79! USER MOD Single : A 65 HIS :FLIP no HD1:sc= -1.6 F(o=-3,f=-1.6) USER MOD Single : A 67 GLN :FLIP amide:sc= -3! C(o=-5.2!,f=-3!) USER MOD Single : A 68 THR OG1 : rot 91:sc= 0.304 USER MOD Single : A 70 THR OG1 : rot -70:sc= 1.67 USER MOD Single : A 73 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 75 SER OG : rot 180:sc= -0.0421 USER MOD Single : A 76 SER OG : rot 180:sc= 0 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0 USER MOD Single : A 84 THR OG1 : rot -160:sc= -0.641 USER MOD Single : A 86 HIS :FLIP no HD1:sc= -0.211 F(o=-0.98,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.577 12.709 -2.082 1.00 4.26 N ATOM 2 CA GLY A 1 -6.837 12.578 -1.311 1.00 3.40 C ATOM 3 C GLY A 1 -8.039 13.026 -2.112 1.00 2.51 C ATOM 4 O GLY A 1 -7.928 13.264 -3.317 1.00 2.92 O ATOM 0 H1 GLY A 1 -5.086 11.793 -2.102 1.00 4.26 H new ATOM 0 H2 GLY A 1 -5.794 13.007 -3.054 1.00 4.26 H new ATOM 0 H3 GLY A 1 -4.966 13.419 -1.631 1.00 4.26 H new ATOM 0 HA2 GLY A 1 -6.970 11.540 -1.007 1.00 3.40 H new ATOM 0 HA3 GLY A 1 -6.767 13.171 -0.399 1.00 3.40 H new ATOM 10 N SER A 2 -9.186 13.137 -1.441 1.00 1.84 N ATOM 11 CA SER A 2 -10.433 13.569 -2.075 1.00 1.44 C ATOM 12 C SER A 2 -10.835 12.621 -3.206 1.00 1.14 C ATOM 13 O SER A 2 -11.287 13.051 -4.266 1.00 1.80 O ATOM 14 CB SER A 2 -10.293 15.002 -2.595 1.00 1.89 C ATOM 15 OG SER A 2 -9.895 15.879 -1.553 1.00 2.47 O ATOM 0 H SER A 2 -9.277 12.931 -0.446 1.00 1.84 H new ATOM 0 HA SER A 2 -11.223 13.544 -1.325 1.00 1.44 H new ATOM 0 HB2 SER A 2 -9.560 15.031 -3.401 1.00 1.89 H new ATOM 0 HB3 SER A 2 -11.242 15.336 -3.015 1.00 1.89 H new ATOM 0 HG SER A 2 -9.810 16.789 -1.906 1.00 2.47 H new ATOM 21 N THR A 3 -10.655 11.329 -2.971 1.00 0.93 N ATOM 22 CA THR A 3 -10.977 10.302 -3.952 1.00 0.78 C ATOM 23 C THR A 3 -11.186 8.971 -3.229 1.00 0.84 C ATOM 24 O THR A 3 -10.629 8.762 -2.152 1.00 1.82 O ATOM 25 CB THR A 3 -9.839 10.170 -4.997 1.00 0.67 C ATOM 26 OG1 THR A 3 -9.598 11.438 -5.624 1.00 0.74 O ATOM 27 CG2 THR A 3 -10.168 9.136 -6.067 1.00 0.97 C ATOM 0 H THR A 3 -10.282 10.963 -2.095 1.00 0.93 H new ATOM 0 HA THR A 3 -11.889 10.581 -4.479 1.00 0.78 H new ATOM 0 HB THR A 3 -8.947 9.839 -4.466 1.00 0.67 H new ATOM 0 HG1 THR A 3 -8.877 11.346 -6.281 1.00 0.74 H new ATOM 0 HG21 THR A 3 -9.345 9.075 -6.779 1.00 0.97 H new ATOM 0 HG22 THR A 3 -10.316 8.163 -5.599 1.00 0.97 H new ATOM 0 HG23 THR A 3 -11.078 9.430 -6.589 1.00 0.97 H new ATOM 35 N ALA A 4 -12.001 8.088 -3.791 1.00 0.63 N ATOM 36 CA ALA A 4 -12.236 6.787 -3.179 1.00 0.52 C ATOM 37 C ALA A 4 -12.859 5.822 -4.164 1.00 0.42 C ATOM 38 O ALA A 4 -12.357 4.723 -4.331 1.00 0.34 O ATOM 39 CB ALA A 4 -13.123 6.922 -1.951 1.00 0.61 C ATOM 0 H ALA A 4 -12.507 8.247 -4.662 1.00 0.63 H new ATOM 0 HA ALA A 4 -11.269 6.388 -2.873 1.00 0.52 H new ATOM 0 HB1 ALA A 4 -13.286 5.939 -1.510 1.00 0.61 H new ATOM 0 HB2 ALA A 4 -12.638 7.571 -1.222 1.00 0.61 H new ATOM 0 HB3 ALA A 4 -14.082 7.353 -2.240 1.00 0.61 H new ATOM 45 N THR A 5 -13.936 6.253 -4.822 1.00 0.48 N ATOM 46 CA THR A 5 -14.696 5.413 -5.762 1.00 0.48 C ATOM 47 C THR A 5 -13.787 4.673 -6.740 1.00 0.39 C ATOM 48 O THR A 5 -14.127 3.592 -7.215 1.00 0.42 O ATOM 49 CB THR A 5 -15.709 6.273 -6.541 1.00 0.58 C ATOM 50 OG1 THR A 5 -16.408 7.133 -5.628 1.00 0.70 O ATOM 51 CG2 THR A 5 -16.712 5.405 -7.289 1.00 0.66 C ATOM 0 H THR A 5 -14.311 7.196 -4.721 1.00 0.48 H new ATOM 0 HA THR A 5 -15.224 4.664 -5.172 1.00 0.48 H new ATOM 0 HB THR A 5 -15.161 6.868 -7.272 1.00 0.58 H new ATOM 0 HG1 THR A 5 -17.052 7.682 -6.123 1.00 0.70 H new ATOM 0 HG21 THR A 5 -17.413 6.042 -7.829 1.00 0.66 H new ATOM 0 HG22 THR A 5 -16.184 4.766 -7.996 1.00 0.66 H new ATOM 0 HG23 THR A 5 -17.258 4.785 -6.578 1.00 0.66 H new ATOM 59 N LEU A 6 -12.633 5.253 -7.012 1.00 0.30 N ATOM 60 CA LEU A 6 -11.611 4.605 -7.814 1.00 0.23 C ATOM 61 C LEU A 6 -11.268 3.228 -7.250 1.00 0.22 C ATOM 62 O LEU A 6 -11.540 2.202 -7.874 1.00 0.31 O ATOM 63 CB LEU A 6 -10.359 5.484 -7.859 1.00 0.21 C ATOM 64 CG LEU A 6 -9.097 4.813 -8.401 1.00 0.23 C ATOM 65 CD1 LEU A 6 -9.311 4.322 -9.824 1.00 0.29 C ATOM 66 CD2 LEU A 6 -7.930 5.779 -8.339 1.00 0.29 C ATOM 0 H LEU A 6 -12.378 6.185 -6.684 1.00 0.30 H new ATOM 0 HA LEU A 6 -11.995 4.470 -8.825 1.00 0.23 H new ATOM 0 HB2 LEU A 6 -10.574 6.360 -8.471 1.00 0.21 H new ATOM 0 HB3 LEU A 6 -10.153 5.843 -6.851 1.00 0.21 H new ATOM 0 HG LEU A 6 -8.871 3.947 -7.779 1.00 0.23 H new ATOM 0 HD11 LEU A 6 -8.399 3.849 -10.187 1.00 0.29 H new ATOM 0 HD12 LEU A 6 -10.126 3.599 -9.841 1.00 0.29 H new ATOM 0 HD13 LEU A 6 -9.562 5.166 -10.466 1.00 0.29 H new ATOM 0 HD21 LEU A 6 -7.035 5.293 -8.727 1.00 0.29 H new ATOM 0 HD22 LEU A 6 -8.154 6.660 -8.940 1.00 0.29 H new ATOM 0 HD23 LEU A 6 -7.761 6.079 -7.305 1.00 0.29 H new ATOM 78 N LEU A 7 -10.683 3.207 -6.062 1.00 0.16 N ATOM 79 CA LEU A 7 -10.310 1.953 -5.436 1.00 0.15 C ATOM 80 C LEU A 7 -11.485 1.337 -4.701 1.00 0.20 C ATOM 81 O LEU A 7 -11.620 0.129 -4.638 1.00 0.22 O ATOM 82 CB LEU A 7 -9.157 2.165 -4.468 1.00 0.14 C ATOM 83 CG LEU A 7 -7.962 1.247 -4.711 1.00 0.15 C ATOM 84 CD1 LEU A 7 -8.349 -0.180 -4.366 1.00 0.17 C ATOM 85 CD2 LEU A 7 -7.506 1.332 -6.159 1.00 0.19 C ATOM 0 H LEU A 7 -10.459 4.039 -5.517 1.00 0.16 H new ATOM 0 HA LEU A 7 -9.997 1.269 -6.225 1.00 0.15 H new ATOM 0 HB2 LEU A 7 -8.825 3.201 -4.536 1.00 0.14 H new ATOM 0 HB3 LEU A 7 -9.518 2.012 -3.451 1.00 0.14 H new ATOM 0 HG LEU A 7 -7.134 1.564 -4.076 1.00 0.15 H new ATOM 0 HD11 LEU A 7 -7.498 -0.839 -4.538 1.00 0.17 H new ATOM 0 HD12 LEU A 7 -8.644 -0.234 -3.318 1.00 0.17 H new ATOM 0 HD13 LEU A 7 -9.183 -0.493 -4.994 1.00 0.17 H new ATOM 0 HD21 LEU A 7 -6.653 0.670 -6.311 1.00 0.19 H new ATOM 0 HD22 LEU A 7 -8.322 1.030 -6.816 1.00 0.19 H new ATOM 0 HD23 LEU A 7 -7.215 2.357 -6.389 1.00 0.19 H new ATOM 97 N THR A 8 -12.332 2.179 -4.161 1.00 0.24 N ATOM 98 CA THR A 8 -13.491 1.747 -3.389 1.00 0.31 C ATOM 99 C THR A 8 -14.396 0.830 -4.210 1.00 0.35 C ATOM 100 O THR A 8 -15.005 -0.096 -3.674 1.00 0.38 O ATOM 101 CB THR A 8 -14.270 2.969 -2.875 1.00 0.36 C ATOM 102 OG1 THR A 8 -13.534 3.588 -1.812 1.00 0.38 O ATOM 103 CG2 THR A 8 -15.669 2.609 -2.400 1.00 0.45 C ATOM 0 H THR A 8 -12.243 3.192 -4.240 1.00 0.24 H new ATOM 0 HA THR A 8 -13.136 1.173 -2.533 1.00 0.31 H new ATOM 0 HB THR A 8 -14.386 3.663 -3.708 1.00 0.36 H new ATOM 0 HG1 THR A 8 -13.550 3.008 -1.022 1.00 0.38 H new ATOM 0 HG21 THR A 8 -16.176 3.507 -2.047 1.00 0.45 H new ATOM 0 HG22 THR A 8 -16.233 2.174 -3.225 1.00 0.45 H new ATOM 0 HG23 THR A 8 -15.602 1.887 -1.586 1.00 0.45 H new ATOM 111 N SER A 9 -14.438 1.059 -5.516 1.00 0.36 N ATOM 112 CA SER A 9 -15.184 0.194 -6.415 1.00 0.42 C ATOM 113 C SER A 9 -14.590 -1.217 -6.398 1.00 0.39 C ATOM 114 O SER A 9 -15.303 -2.208 -6.580 1.00 0.43 O ATOM 115 CB SER A 9 -15.181 0.781 -7.827 1.00 0.49 C ATOM 116 OG SER A 9 -16.082 1.870 -7.928 1.00 1.16 O ATOM 0 H SER A 9 -13.964 1.837 -5.975 1.00 0.36 H new ATOM 0 HA SER A 9 -16.219 0.128 -6.078 1.00 0.42 H new ATOM 0 HB2 SER A 9 -14.175 1.112 -8.084 1.00 0.49 H new ATOM 0 HB3 SER A 9 -15.456 0.009 -8.546 1.00 0.49 H new ATOM 0 HG SER A 9 -15.619 2.700 -7.690 1.00 1.16 H new ATOM 122 N LYS A 10 -13.283 -1.295 -6.160 1.00 0.33 N ATOM 123 CA LYS A 10 -12.600 -2.565 -5.978 1.00 0.31 C ATOM 124 C LYS A 10 -13.053 -3.229 -4.693 1.00 0.28 C ATOM 125 O LYS A 10 -13.634 -4.310 -4.720 1.00 0.29 O ATOM 126 CB LYS A 10 -11.081 -2.361 -5.915 1.00 0.27 C ATOM 127 CG LYS A 10 -10.270 -3.644 -6.024 1.00 0.34 C ATOM 128 CD LYS A 10 -10.190 -4.168 -7.455 1.00 0.75 C ATOM 129 CE LYS A 10 -11.492 -4.804 -7.916 1.00 0.63 C ATOM 130 NZ LYS A 10 -11.279 -5.757 -9.038 1.00 0.77 N ATOM 0 H LYS A 10 -12.673 -0.481 -6.089 1.00 0.33 H new ATOM 0 HA LYS A 10 -12.847 -3.199 -6.829 1.00 0.31 H new ATOM 0 HB2 LYS A 10 -10.783 -1.688 -6.719 1.00 0.27 H new ATOM 0 HB3 LYS A 10 -10.832 -1.866 -4.976 1.00 0.27 H new ATOM 0 HG2 LYS A 10 -9.262 -3.465 -5.650 1.00 0.34 H new ATOM 0 HG3 LYS A 10 -10.716 -4.407 -5.386 1.00 0.34 H new ATOM 0 HD2 LYS A 10 -9.933 -3.348 -8.125 1.00 0.75 H new ATOM 0 HD3 LYS A 10 -9.386 -4.901 -7.526 1.00 0.75 H new ATOM 0 HE2 LYS A 10 -11.957 -5.326 -7.080 1.00 0.63 H new ATOM 0 HE3 LYS A 10 -12.186 -4.024 -8.229 1.00 0.63 H new ATOM 0 HZ1 LYS A 10 -12.191 -6.168 -9.322 1.00 0.77 H new ATOM 0 HZ2 LYS A 10 -10.859 -5.254 -9.846 1.00 0.77 H new ATOM 0 HZ3 LYS A 10 -10.637 -6.516 -8.732 1.00 0.77 H new ATOM 144 N LEU A 11 -12.800 -2.555 -3.573 1.00 0.24 N ATOM 145 CA LEU A 11 -13.063 -3.123 -2.250 1.00 0.23 C ATOM 146 C LEU A 11 -14.523 -3.500 -2.090 1.00 0.27 C ATOM 147 O LEU A 11 -14.860 -4.394 -1.318 1.00 0.28 O ATOM 148 CB LEU A 11 -12.660 -2.162 -1.127 1.00 0.21 C ATOM 149 CG LEU A 11 -11.186 -1.749 -1.101 1.00 0.17 C ATOM 150 CD1 LEU A 11 -10.319 -2.877 -1.618 1.00 0.16 C ATOM 151 CD2 LEU A 11 -10.965 -0.492 -1.914 1.00 0.19 C ATOM 0 H LEU A 11 -12.412 -1.612 -3.554 1.00 0.24 H new ATOM 0 HA LEU A 11 -12.453 -4.023 -2.173 1.00 0.23 H new ATOM 0 HB2 LEU A 11 -13.269 -1.262 -1.209 1.00 0.21 H new ATOM 0 HB3 LEU A 11 -12.905 -2.626 -0.172 1.00 0.21 H new ATOM 0 HG LEU A 11 -10.905 -1.537 -0.069 1.00 0.17 H new ATOM 0 HD11 LEU A 11 -9.273 -2.572 -1.595 1.00 0.16 H new ATOM 0 HD12 LEU A 11 -10.454 -3.757 -0.989 1.00 0.16 H new ATOM 0 HD13 LEU A 11 -10.605 -3.115 -2.642 1.00 0.16 H new ATOM 0 HD21 LEU A 11 -9.911 -0.218 -1.881 1.00 0.19 H new ATOM 0 HD22 LEU A 11 -11.261 -0.670 -2.948 1.00 0.19 H new ATOM 0 HD23 LEU A 11 -11.564 0.319 -1.500 1.00 0.19 H new ATOM 163 N ALA A 12 -15.380 -2.815 -2.824 1.00 0.30 N ATOM 164 CA ALA A 12 -16.805 -3.118 -2.838 1.00 0.35 C ATOM 165 C ALA A 12 -17.052 -4.572 -3.232 1.00 0.36 C ATOM 166 O ALA A 12 -18.036 -5.182 -2.817 1.00 0.40 O ATOM 167 CB ALA A 12 -17.511 -2.187 -3.808 1.00 0.38 C ATOM 0 H ALA A 12 -15.113 -2.036 -3.426 1.00 0.30 H new ATOM 0 HA ALA A 12 -17.203 -2.969 -1.834 1.00 0.35 H new ATOM 0 HB1 ALA A 12 -18.577 -2.413 -3.819 1.00 0.38 H new ATOM 0 HB2 ALA A 12 -17.363 -1.154 -3.494 1.00 0.38 H new ATOM 0 HB3 ALA A 12 -17.101 -2.325 -4.808 1.00 0.38 H new ATOM 173 N GLY A 13 -16.145 -5.116 -4.031 1.00 0.35 N ATOM 174 CA GLY A 13 -16.265 -6.486 -4.477 1.00 0.37 C ATOM 175 C GLY A 13 -15.597 -7.466 -3.531 1.00 0.34 C ATOM 176 O GLY A 13 -15.778 -8.677 -3.656 1.00 0.38 O ATOM 0 H GLY A 13 -15.321 -4.626 -4.380 1.00 0.35 H new ATOM 0 HA2 GLY A 13 -17.320 -6.742 -4.574 1.00 0.37 H new ATOM 0 HA3 GLY A 13 -15.821 -6.582 -5.468 1.00 0.37 H new ATOM 180 N LEU A 14 -14.825 -6.950 -2.582 1.00 0.29 N ATOM 181 CA LEU A 14 -14.087 -7.787 -1.657 1.00 0.26 C ATOM 182 C LEU A 14 -14.674 -7.751 -0.273 1.00 0.26 C ATOM 183 O LEU A 14 -15.582 -6.979 0.038 1.00 0.29 O ATOM 184 CB LEU A 14 -12.645 -7.324 -1.525 1.00 0.23 C ATOM 185 CG LEU A 14 -11.748 -7.514 -2.729 1.00 0.24 C ATOM 186 CD1 LEU A 14 -12.230 -8.666 -3.586 1.00 0.28 C ATOM 187 CD2 LEU A 14 -11.653 -6.219 -3.494 1.00 0.24 C ATOM 0 H LEU A 14 -14.697 -5.949 -2.436 1.00 0.29 H new ATOM 0 HA LEU A 14 -14.142 -8.795 -2.068 1.00 0.26 H new ATOM 0 HB2 LEU A 14 -12.652 -6.264 -1.272 1.00 0.23 H new ATOM 0 HB3 LEU A 14 -12.196 -7.850 -0.682 1.00 0.23 H new ATOM 0 HG LEU A 14 -10.743 -7.780 -2.400 1.00 0.24 H new ATOM 0 HD11 LEU A 14 -11.569 -8.782 -4.445 1.00 0.28 H new ATOM 0 HD12 LEU A 14 -12.226 -9.584 -2.998 1.00 0.28 H new ATOM 0 HD13 LEU A 14 -13.243 -8.462 -3.933 1.00 0.28 H new ATOM 0 HD21 LEU A 14 -11.007 -6.355 -4.361 1.00 0.24 H new ATOM 0 HD22 LEU A 14 -12.647 -5.918 -3.825 1.00 0.24 H new ATOM 0 HD23 LEU A 14 -11.236 -5.445 -2.849 1.00 0.24 H new ATOM 199 N THR A 15 -14.116 -8.606 0.544 1.00 0.25 N ATOM 200 CA THR A 15 -14.314 -8.574 1.971 1.00 0.26 C ATOM 201 C THR A 15 -13.065 -7.965 2.569 1.00 0.24 C ATOM 202 O THR A 15 -12.073 -7.870 1.857 1.00 0.21 O ATOM 203 CB THR A 15 -14.508 -9.998 2.508 1.00 0.28 C ATOM 204 OG1 THR A 15 -13.278 -10.729 2.388 1.00 0.27 O ATOM 205 CG2 THR A 15 -15.586 -10.713 1.711 1.00 0.31 C ATOM 0 H THR A 15 -13.501 -9.357 0.232 1.00 0.25 H new ATOM 0 HA THR A 15 -15.200 -7.994 2.230 1.00 0.26 H new ATOM 0 HB THR A 15 -14.807 -9.942 3.555 1.00 0.28 H new ATOM 0 HG1 THR A 15 -13.403 -11.638 2.733 1.00 0.27 H new ATOM 0 HG21 THR A 15 -15.716 -11.723 2.100 1.00 0.31 H new ATOM 0 HG22 THR A 15 -16.525 -10.167 1.798 1.00 0.31 H new ATOM 0 HG23 THR A 15 -15.291 -10.763 0.663 1.00 0.31 H new ATOM 213 N ALA A 16 -13.082 -7.565 3.832 1.00 0.26 N ATOM 214 CA ALA A 16 -11.913 -6.918 4.442 1.00 0.26 C ATOM 215 C ALA A 16 -10.628 -7.691 4.146 1.00 0.23 C ATOM 216 O ALA A 16 -9.574 -7.103 3.908 1.00 0.23 O ATOM 217 CB ALA A 16 -12.108 -6.779 5.941 1.00 0.31 C ATOM 0 H ALA A 16 -13.882 -7.672 4.456 1.00 0.26 H new ATOM 0 HA ALA A 16 -11.816 -5.925 4.002 1.00 0.26 H new ATOM 0 HB1 ALA A 16 -11.233 -6.298 6.379 1.00 0.31 H new ATOM 0 HB2 ALA A 16 -12.992 -6.173 6.138 1.00 0.31 H new ATOM 0 HB3 ALA A 16 -12.239 -7.766 6.384 1.00 0.31 H new ATOM 223 N THR A 17 -10.739 -9.008 4.117 1.00 0.24 N ATOM 224 CA THR A 17 -9.606 -9.866 3.858 1.00 0.24 C ATOM 225 C THR A 17 -9.169 -9.826 2.390 1.00 0.22 C ATOM 226 O THR A 17 -7.981 -9.867 2.093 1.00 0.28 O ATOM 227 CB THR A 17 -9.923 -11.314 4.270 1.00 0.27 C ATOM 228 OG1 THR A 17 -10.135 -11.385 5.686 1.00 0.34 O ATOM 229 CG2 THR A 17 -8.805 -12.253 3.869 1.00 0.30 C ATOM 0 H THR A 17 -11.615 -9.507 4.272 1.00 0.24 H new ATOM 0 HA THR A 17 -8.778 -9.489 4.458 1.00 0.24 H new ATOM 0 HB THR A 17 -10.831 -11.623 3.751 1.00 0.27 H new ATOM 0 HG1 THR A 17 -10.338 -12.309 5.940 1.00 0.34 H new ATOM 0 HG21 THR A 17 -9.057 -13.269 4.173 1.00 0.30 H new ATOM 0 HG22 THR A 17 -8.672 -12.220 2.788 1.00 0.30 H new ATOM 0 HG23 THR A 17 -7.880 -11.947 4.357 1.00 0.30 H new ATOM 237 N GLU A 18 -10.104 -9.761 1.461 1.00 0.20 N ATOM 238 CA GLU A 18 -9.739 -9.646 0.079 1.00 0.19 C ATOM 239 C GLU A 18 -9.353 -8.210 -0.253 1.00 0.17 C ATOM 240 O GLU A 18 -8.536 -7.965 -1.132 1.00 0.16 O ATOM 241 CB GLU A 18 -10.885 -10.111 -0.785 1.00 0.23 C ATOM 242 CG GLU A 18 -11.262 -11.560 -0.578 1.00 0.27 C ATOM 243 CD GLU A 18 -12.423 -11.977 -1.450 1.00 0.33 C ATOM 244 OE1 GLU A 18 -12.189 -12.559 -2.530 1.00 0.47 O ATOM 245 OE2 GLU A 18 -13.581 -11.713 -1.063 1.00 0.43 O ATOM 0 H GLU A 18 -11.107 -9.786 1.643 1.00 0.20 H new ATOM 0 HA GLU A 18 -8.872 -10.277 -0.118 1.00 0.19 H new ATOM 0 HB2 GLU A 18 -11.756 -9.487 -0.583 1.00 0.23 H new ATOM 0 HB3 GLU A 18 -10.622 -9.961 -1.832 1.00 0.23 H new ATOM 0 HG2 GLU A 18 -10.401 -12.192 -0.795 1.00 0.27 H new ATOM 0 HG3 GLU A 18 -11.520 -11.721 0.469 1.00 0.27 H new ATOM 252 N GLN A 19 -9.945 -7.266 0.465 1.00 0.16 N ATOM 253 CA GLN A 19 -9.624 -5.857 0.318 1.00 0.16 C ATOM 254 C GLN A 19 -8.197 -5.606 0.744 1.00 0.15 C ATOM 255 O GLN A 19 -7.438 -4.911 0.068 1.00 0.17 O ATOM 256 CB GLN A 19 -10.560 -5.032 1.180 1.00 0.18 C ATOM 257 CG GLN A 19 -12.004 -5.183 0.784 1.00 0.20 C ATOM 258 CD GLN A 19 -12.961 -4.529 1.748 1.00 0.23 C ATOM 259 OE1 GLN A 19 -12.674 -4.394 2.931 1.00 0.25 O ATOM 260 NE2 GLN A 19 -14.118 -4.153 1.248 1.00 0.24 N ATOM 0 H GLN A 19 -10.661 -7.457 1.166 1.00 0.16 H new ATOM 0 HA GLN A 19 -9.741 -5.572 -0.727 1.00 0.16 H new ATOM 0 HB2 GLN A 19 -10.441 -5.327 2.222 1.00 0.18 H new ATOM 0 HB3 GLN A 19 -10.278 -3.981 1.112 1.00 0.18 H new ATOM 0 HG2 GLN A 19 -12.148 -4.753 -0.207 1.00 0.20 H new ATOM 0 HG3 GLN A 19 -12.244 -6.244 0.709 1.00 0.20 H new ATOM 0 HE21 GLN A 19 -14.312 -4.286 0.255 1.00 0.24 H new ATOM 0 HE22 GLN A 19 -14.821 -3.729 1.853 1.00 0.24 H new ATOM 269 N ARG A 20 -7.839 -6.181 1.878 1.00 0.18 N ATOM 270 CA ARG A 20 -6.481 -6.095 2.359 1.00 0.22 C ATOM 271 C ARG A 20 -5.553 -6.790 1.386 1.00 0.18 C ATOM 272 O ARG A 20 -4.430 -6.362 1.176 1.00 0.24 O ATOM 273 CB ARG A 20 -6.375 -6.703 3.734 1.00 0.38 C ATOM 274 CG ARG A 20 -6.454 -8.183 3.715 1.00 0.64 C ATOM 275 CD ARG A 20 -6.405 -8.759 5.115 1.00 0.46 C ATOM 276 NE ARG A 20 -6.241 -10.210 5.119 1.00 0.96 N ATOM 277 CZ ARG A 20 -6.398 -10.970 6.200 1.00 1.11 C ATOM 278 NH1 ARG A 20 -6.780 -10.426 7.351 1.00 0.94 N ATOM 279 NH2 ARG A 20 -6.183 -12.277 6.126 1.00 1.77 N ATOM 0 H ARG A 20 -8.471 -6.710 2.478 1.00 0.18 H new ATOM 0 HA ARG A 20 -6.189 -5.047 2.431 1.00 0.22 H new ATOM 0 HB2 ARG A 20 -5.432 -6.400 4.189 1.00 0.38 H new ATOM 0 HB3 ARG A 20 -7.173 -6.309 4.363 1.00 0.38 H new ATOM 0 HG2 ARG A 20 -7.377 -8.493 3.225 1.00 0.64 H new ATOM 0 HG3 ARG A 20 -5.630 -8.585 3.126 1.00 0.64 H new ATOM 0 HD2 ARG A 20 -5.581 -8.302 5.663 1.00 0.46 H new ATOM 0 HD3 ARG A 20 -7.322 -8.499 5.643 1.00 0.46 H new ATOM 0 HE ARG A 20 -5.992 -10.668 4.242 1.00 0.96 H new ATOM 0 HH11 ARG A 20 -6.954 -9.423 7.408 1.00 0.94 H new ATOM 0 HH12 ARG A 20 -6.899 -11.012 8.177 1.00 0.94 H new ATOM 0 HH21 ARG A 20 -5.898 -12.698 5.242 1.00 1.77 H new ATOM 0 HH22 ARG A 20 -6.303 -12.861 6.953 1.00 1.77 H new ATOM 293 N ALA A 21 -6.063 -7.845 0.768 1.00 0.19 N ATOM 294 CA ALA A 21 -5.289 -8.640 -0.179 1.00 0.19 C ATOM 295 C ALA A 21 -5.042 -7.902 -1.490 1.00 0.16 C ATOM 296 O ALA A 21 -3.931 -7.913 -2.014 1.00 0.19 O ATOM 297 CB ALA A 21 -5.984 -9.965 -0.449 1.00 0.21 C ATOM 0 H ALA A 21 -7.019 -8.174 0.906 1.00 0.19 H new ATOM 0 HA ALA A 21 -4.317 -8.825 0.278 1.00 0.19 H new ATOM 0 HB1 ALA A 21 -5.395 -10.547 -1.157 1.00 0.21 H new ATOM 0 HB2 ALA A 21 -6.083 -10.521 0.484 1.00 0.21 H new ATOM 0 HB3 ALA A 21 -6.973 -9.778 -0.867 1.00 0.21 H new ATOM 303 N VAL A 22 -6.071 -7.253 -2.011 1.00 0.12 N ATOM 304 CA VAL A 22 -5.975 -6.614 -3.319 1.00 0.12 C ATOM 305 C VAL A 22 -4.991 -5.456 -3.312 1.00 0.08 C ATOM 306 O VAL A 22 -4.270 -5.253 -4.287 1.00 0.10 O ATOM 307 CB VAL A 22 -7.344 -6.139 -3.862 1.00 0.15 C ATOM 308 CG1 VAL A 22 -8.223 -7.327 -4.214 1.00 0.19 C ATOM 309 CG2 VAL A 22 -8.050 -5.236 -2.863 1.00 0.16 C ATOM 0 H VAL A 22 -6.978 -7.154 -1.554 1.00 0.12 H new ATOM 0 HA VAL A 22 -5.604 -7.386 -3.993 1.00 0.12 H new ATOM 0 HB VAL A 22 -7.159 -5.561 -4.768 1.00 0.15 H new ATOM 0 HG11 VAL A 22 -9.181 -6.971 -4.594 1.00 0.19 H new ATOM 0 HG12 VAL A 22 -7.731 -7.930 -4.977 1.00 0.19 H new ATOM 0 HG13 VAL A 22 -8.389 -7.934 -3.324 1.00 0.19 H new ATOM 0 HG21 VAL A 22 -9.009 -4.919 -3.273 1.00 0.16 H new ATOM 0 HG22 VAL A 22 -8.216 -5.781 -1.934 1.00 0.16 H new ATOM 0 HG23 VAL A 22 -7.433 -4.360 -2.665 1.00 0.16 H new ATOM 319 N THR A 23 -4.940 -4.693 -2.233 1.00 0.06 N ATOM 320 CA THR A 23 -3.933 -3.660 -2.151 1.00 0.04 C ATOM 321 C THR A 23 -2.717 -4.118 -1.389 1.00 0.05 C ATOM 322 O THR A 23 -1.737 -3.410 -1.340 1.00 0.11 O ATOM 323 CB THR A 23 -4.440 -2.333 -1.599 1.00 0.06 C ATOM 324 OG1 THR A 23 -3.366 -1.395 -1.517 1.00 0.09 O ATOM 325 CG2 THR A 23 -5.094 -2.481 -0.245 1.00 0.05 C ATOM 0 H THR A 23 -5.563 -4.767 -1.429 1.00 0.06 H new ATOM 0 HA THR A 23 -3.649 -3.471 -3.186 1.00 0.04 H new ATOM 0 HB THR A 23 -5.201 -1.969 -2.289 1.00 0.06 H new ATOM 0 HG1 THR A 23 -2.534 -1.868 -1.305 1.00 0.09 H new ATOM 0 HG21 THR A 23 -5.437 -1.506 0.102 1.00 0.05 H new ATOM 0 HG22 THR A 23 -5.945 -3.158 -0.324 1.00 0.05 H new ATOM 0 HG23 THR A 23 -4.373 -2.886 0.465 1.00 0.05 H new ATOM 333 N ARG A 24 -2.763 -5.310 -0.815 1.00 0.04 N ATOM 334 CA ARG A 24 -1.534 -5.971 -0.390 1.00 0.05 C ATOM 335 C ARG A 24 -0.751 -6.277 -1.642 1.00 0.08 C ATOM 336 O ARG A 24 0.458 -6.486 -1.623 1.00 0.17 O ATOM 337 CB ARG A 24 -1.849 -7.251 0.379 1.00 0.06 C ATOM 338 CG ARG A 24 -0.637 -8.089 0.722 1.00 0.17 C ATOM 339 CD ARG A 24 -1.001 -9.558 0.756 1.00 0.27 C ATOM 340 NE ARG A 24 0.145 -10.412 1.051 1.00 1.17 N ATOM 341 CZ ARG A 24 0.496 -11.466 0.315 1.00 1.52 C ATOM 342 NH1 ARG A 24 -0.147 -11.745 -0.810 1.00 1.37 N ATOM 343 NH2 ARG A 24 1.510 -12.227 0.694 1.00 2.38 N ATOM 0 H ARG A 24 -3.620 -5.834 -0.634 1.00 0.04 H new ATOM 0 HA ARG A 24 -0.959 -5.332 0.280 1.00 0.05 H new ATOM 0 HB2 ARG A 24 -2.366 -6.988 1.302 1.00 0.06 H new ATOM 0 HB3 ARG A 24 -2.538 -7.855 -0.212 1.00 0.06 H new ATOM 0 HG2 ARG A 24 0.149 -7.920 -0.014 1.00 0.17 H new ATOM 0 HG3 ARG A 24 -0.239 -7.784 1.690 1.00 0.17 H new ATOM 0 HD2 ARG A 24 -1.774 -9.720 1.508 1.00 0.27 H new ATOM 0 HD3 ARG A 24 -1.426 -9.846 -0.205 1.00 0.27 H new ATOM 0 HE ARG A 24 0.711 -10.189 1.870 1.00 1.17 H new ATOM 0 HH11 ARG A 24 -0.917 -11.151 -1.118 1.00 1.37 H new ATOM 0 HH12 ARG A 24 0.128 -12.554 -1.368 1.00 1.37 H new ATOM 0 HH21 ARG A 24 2.022 -12.006 1.548 1.00 2.38 H new ATOM 0 HH22 ARG A 24 1.780 -13.034 0.132 1.00 2.38 H new ATOM 357 N LYS A 25 -1.482 -6.252 -2.739 1.00 0.05 N ATOM 358 CA LYS A 25 -0.937 -6.399 -4.045 1.00 0.08 C ATOM 359 C LYS A 25 -0.706 -5.007 -4.650 1.00 0.07 C ATOM 360 O LYS A 25 0.279 -4.789 -5.346 1.00 0.11 O ATOM 361 CB LYS A 25 -1.915 -7.239 -4.871 1.00 0.12 C ATOM 362 CG LYS A 25 -1.869 -6.977 -6.359 1.00 0.22 C ATOM 363 CD LYS A 25 -0.504 -7.288 -6.955 1.00 0.50 C ATOM 364 CE LYS A 25 -0.336 -6.667 -8.331 1.00 0.68 C ATOM 365 NZ LYS A 25 -1.372 -7.131 -9.291 1.00 1.33 N ATOM 0 H LYS A 25 -2.494 -6.125 -2.731 1.00 0.05 H new ATOM 0 HA LYS A 25 0.026 -6.909 -4.028 1.00 0.08 H new ATOM 0 HB2 LYS A 25 -1.706 -8.294 -4.695 1.00 0.12 H new ATOM 0 HB3 LYS A 25 -2.927 -7.050 -4.513 1.00 0.12 H new ATOM 0 HG2 LYS A 25 -2.627 -7.582 -6.856 1.00 0.22 H new ATOM 0 HG3 LYS A 25 -2.118 -5.933 -6.550 1.00 0.22 H new ATOM 0 HD2 LYS A 25 0.276 -6.917 -6.291 1.00 0.50 H new ATOM 0 HD3 LYS A 25 -0.375 -8.368 -7.025 1.00 0.50 H new ATOM 0 HE2 LYS A 25 -0.384 -5.581 -8.245 1.00 0.68 H new ATOM 0 HE3 LYS A 25 0.652 -6.913 -8.720 1.00 0.68 H new ATOM 0 HZ1 LYS A 25 -1.148 -6.775 -10.242 1.00 1.33 H new ATOM 0 HZ2 LYS A 25 -1.391 -8.171 -9.306 1.00 1.33 H new ATOM 0 HZ3 LYS A 25 -2.303 -6.772 -8.997 1.00 1.33 H new ATOM 379 N LEU A 26 -1.605 -4.054 -4.363 1.00 0.04 N ATOM 380 CA LEU A 26 -1.461 -2.693 -4.877 1.00 0.04 C ATOM 381 C LEU A 26 -0.265 -1.981 -4.246 1.00 0.04 C ATOM 382 O LEU A 26 0.593 -1.490 -4.968 1.00 0.04 O ATOM 383 CB LEU A 26 -2.768 -1.907 -4.672 1.00 0.04 C ATOM 384 CG LEU A 26 -2.774 -0.426 -5.062 1.00 0.04 C ATOM 385 CD1 LEU A 26 -2.215 0.403 -3.925 1.00 0.05 C ATOM 386 CD2 LEU A 26 -2.016 -0.184 -6.355 1.00 0.04 C ATOM 0 H LEU A 26 -2.431 -4.203 -3.783 1.00 0.04 H new ATOM 0 HA LEU A 26 -1.264 -2.748 -5.948 1.00 0.04 H new ATOM 0 HB2 LEU A 26 -3.553 -2.407 -5.239 1.00 0.04 H new ATOM 0 HB3 LEU A 26 -3.041 -1.978 -3.619 1.00 0.04 H new ATOM 0 HG LEU A 26 -3.804 -0.119 -5.244 1.00 0.04 H new ATOM 0 HD11 LEU A 26 -2.221 1.456 -4.206 1.00 0.05 H new ATOM 0 HD12 LEU A 26 -2.829 0.261 -3.035 1.00 0.05 H new ATOM 0 HD13 LEU A 26 -1.193 0.089 -3.714 1.00 0.05 H new ATOM 0 HD21 LEU A 26 -2.042 0.878 -6.599 1.00 0.04 H new ATOM 0 HD22 LEU A 26 -0.981 -0.503 -6.235 1.00 0.04 H new ATOM 0 HD23 LEU A 26 -2.480 -0.753 -7.161 1.00 0.04 H new ATOM 398 N VAL A 27 -0.200 -1.926 -2.912 1.00 0.04 N ATOM 399 CA VAL A 27 0.929 -1.277 -2.240 1.00 0.04 C ATOM 400 C VAL A 27 2.230 -1.919 -2.709 1.00 0.05 C ATOM 401 O VAL A 27 3.248 -1.258 -2.902 1.00 0.05 O ATOM 402 CB VAL A 27 0.846 -1.352 -0.691 1.00 0.05 C ATOM 403 CG1 VAL A 27 0.684 -2.776 -0.210 1.00 0.07 C ATOM 404 CG2 VAL A 27 2.086 -0.744 -0.058 1.00 0.05 C ATOM 0 H VAL A 27 -0.904 -2.316 -2.285 1.00 0.04 H new ATOM 0 HA VAL A 27 0.895 -0.221 -2.508 1.00 0.04 H new ATOM 0 HB VAL A 27 -0.033 -0.783 -0.388 1.00 0.05 H new ATOM 0 HG11 VAL A 27 0.630 -2.788 0.879 1.00 0.07 H new ATOM 0 HG12 VAL A 27 -0.232 -3.198 -0.624 1.00 0.07 H new ATOM 0 HG13 VAL A 27 1.537 -3.370 -0.537 1.00 0.07 H new ATOM 0 HG21 VAL A 27 2.008 -0.806 1.027 1.00 0.05 H new ATOM 0 HG22 VAL A 27 2.969 -1.290 -0.390 1.00 0.05 H new ATOM 0 HG23 VAL A 27 2.172 0.301 -0.356 1.00 0.05 H new ATOM 414 N LEU A 28 2.137 -3.216 -2.921 1.00 0.05 N ATOM 415 CA LEU A 28 3.222 -4.019 -3.429 1.00 0.05 C ATOM 416 C LEU A 28 3.604 -3.552 -4.826 1.00 0.05 C ATOM 417 O LEU A 28 4.768 -3.315 -5.126 1.00 0.06 O ATOM 418 CB LEU A 28 2.748 -5.469 -3.462 1.00 0.06 C ATOM 419 CG LEU A 28 3.774 -6.535 -3.126 1.00 0.06 C ATOM 420 CD1 LEU A 28 4.518 -6.160 -1.866 1.00 0.07 C ATOM 421 CD2 LEU A 28 3.073 -7.870 -2.947 1.00 0.06 C ATOM 0 H LEU A 28 1.286 -3.749 -2.740 1.00 0.05 H new ATOM 0 HA LEU A 28 4.102 -3.925 -2.792 1.00 0.05 H new ATOM 0 HB2 LEU A 28 1.915 -5.569 -2.767 1.00 0.06 H new ATOM 0 HB3 LEU A 28 2.358 -5.676 -4.459 1.00 0.06 H new ATOM 0 HG LEU A 28 4.494 -6.615 -3.941 1.00 0.06 H new ATOM 0 HD11 LEU A 28 5.252 -6.932 -1.634 1.00 0.07 H new ATOM 0 HD12 LEU A 28 5.027 -5.208 -2.014 1.00 0.07 H new ATOM 0 HD13 LEU A 28 3.812 -6.070 -1.040 1.00 0.07 H new ATOM 0 HD21 LEU A 28 3.808 -8.638 -2.706 1.00 0.06 H new ATOM 0 HD22 LEU A 28 2.348 -7.794 -2.137 1.00 0.06 H new ATOM 0 HD23 LEU A 28 2.559 -8.138 -3.870 1.00 0.06 H new ATOM 433 N ASP A 29 2.594 -3.379 -5.652 1.00 0.04 N ATOM 434 CA ASP A 29 2.767 -2.995 -7.048 1.00 0.05 C ATOM 435 C ASP A 29 3.337 -1.591 -7.133 1.00 0.03 C ATOM 436 O ASP A 29 4.200 -1.298 -7.957 1.00 0.04 O ATOM 437 CB ASP A 29 1.420 -3.041 -7.764 1.00 0.07 C ATOM 438 CG ASP A 29 1.541 -2.958 -9.274 1.00 0.16 C ATOM 439 OD1 ASP A 29 1.883 -3.983 -9.902 1.00 0.31 O ATOM 440 OD2 ASP A 29 1.313 -1.865 -9.841 1.00 0.29 O ATOM 0 H ASP A 29 1.619 -3.501 -5.377 1.00 0.04 H new ATOM 0 HA ASP A 29 3.457 -3.691 -7.525 1.00 0.05 H new ATOM 0 HB2 ASP A 29 0.906 -3.965 -7.498 1.00 0.07 H new ATOM 0 HB3 ASP A 29 0.800 -2.218 -7.410 1.00 0.07 H new ATOM 445 N GLN A 30 2.828 -0.724 -6.274 1.00 0.03 N ATOM 446 CA GLN A 30 3.310 0.636 -6.172 1.00 0.03 C ATOM 447 C GLN A 30 4.748 0.665 -5.724 1.00 0.03 C ATOM 448 O GLN A 30 5.579 1.339 -6.323 1.00 0.04 O ATOM 449 CB GLN A 30 2.471 1.391 -5.171 1.00 0.03 C ATOM 450 CG GLN A 30 0.987 1.374 -5.480 1.00 0.04 C ATOM 451 CD GLN A 30 0.675 1.854 -6.881 1.00 0.05 C ATOM 452 OE1 GLN A 30 0.459 3.041 -7.111 1.00 0.07 O ATOM 453 NE2 GLN A 30 0.637 0.928 -7.824 1.00 0.06 N ATOM 0 H GLN A 30 2.069 -0.947 -5.630 1.00 0.03 H new ATOM 0 HA GLN A 30 3.238 1.100 -7.155 1.00 0.03 H new ATOM 0 HB2 GLN A 30 2.631 0.964 -4.181 1.00 0.03 H new ATOM 0 HB3 GLN A 30 2.813 2.425 -5.131 1.00 0.03 H new ATOM 0 HG2 GLN A 30 0.606 0.361 -5.355 1.00 0.04 H new ATOM 0 HG3 GLN A 30 0.463 2.003 -4.760 1.00 0.04 H new ATOM 0 HE21 GLN A 30 0.823 -0.047 -7.589 1.00 0.06 H new ATOM 0 HE22 GLN A 30 0.422 1.189 -8.786 1.00 0.06 H new ATOM 462 N ALA A 31 5.027 -0.083 -4.670 1.00 0.02 N ATOM 463 CA ALA A 31 6.370 -0.180 -4.112 1.00 0.03 C ATOM 464 C ALA A 31 7.315 -0.713 -5.157 1.00 0.03 C ATOM 465 O ALA A 31 8.496 -0.374 -5.198 1.00 0.04 O ATOM 466 CB ALA A 31 6.356 -1.097 -2.903 1.00 0.03 C ATOM 0 H ALA A 31 4.331 -0.641 -4.175 1.00 0.02 H new ATOM 0 HA ALA A 31 6.707 0.809 -3.802 1.00 0.03 H new ATOM 0 HB1 ALA A 31 7.361 -1.167 -2.488 1.00 0.03 H new ATOM 0 HB2 ALA A 31 5.680 -0.695 -2.149 1.00 0.03 H new ATOM 0 HB3 ALA A 31 6.017 -2.089 -3.202 1.00 0.03 H new ATOM 472 N ALA A 32 6.753 -1.526 -6.019 1.00 0.03 N ATOM 473 CA ALA A 32 7.470 -2.104 -7.114 1.00 0.04 C ATOM 474 C ALA A 32 7.828 -1.020 -8.106 1.00 0.05 C ATOM 475 O ALA A 32 8.974 -0.907 -8.529 1.00 0.07 O ATOM 476 CB ALA A 32 6.602 -3.178 -7.747 1.00 0.05 C ATOM 0 H ALA A 32 5.773 -1.804 -5.973 1.00 0.03 H new ATOM 0 HA ALA A 32 8.398 -2.563 -6.773 1.00 0.04 H new ATOM 0 HB1 ALA A 32 7.134 -3.629 -8.584 1.00 0.05 H new ATOM 0 HB2 ALA A 32 6.374 -3.945 -7.007 1.00 0.05 H new ATOM 0 HB3 ALA A 32 5.674 -2.732 -8.105 1.00 0.05 H new ATOM 482 N SER A 33 6.855 -0.185 -8.417 1.00 0.05 N ATOM 483 CA SER A 33 7.044 0.913 -9.345 1.00 0.07 C ATOM 484 C SER A 33 8.137 1.847 -8.833 1.00 0.06 C ATOM 485 O SER A 33 8.934 2.380 -9.606 1.00 0.08 O ATOM 486 CB SER A 33 5.715 1.657 -9.497 1.00 0.10 C ATOM 487 OG SER A 33 5.856 2.861 -10.234 1.00 0.69 O ATOM 0 H SER A 33 5.912 -0.249 -8.034 1.00 0.05 H new ATOM 0 HA SER A 33 7.358 0.535 -10.318 1.00 0.07 H new ATOM 0 HB2 SER A 33 4.993 1.010 -9.996 1.00 0.10 H new ATOM 0 HB3 SER A 33 5.312 1.882 -8.510 1.00 0.10 H new ATOM 0 HG SER A 33 4.984 3.303 -10.309 1.00 0.69 H new ATOM 493 N VAL A 34 8.164 2.026 -7.520 1.00 0.04 N ATOM 494 CA VAL A 34 9.152 2.857 -6.867 1.00 0.04 C ATOM 495 C VAL A 34 10.522 2.265 -7.025 1.00 0.05 C ATOM 496 O VAL A 34 11.435 2.868 -7.591 1.00 0.07 O ATOM 497 CB VAL A 34 8.896 2.933 -5.363 1.00 0.03 C ATOM 498 CG1 VAL A 34 9.769 3.984 -4.719 1.00 0.04 C ATOM 499 CG2 VAL A 34 7.453 3.196 -5.083 1.00 0.04 C ATOM 0 H VAL A 34 7.497 1.595 -6.880 1.00 0.04 H new ATOM 0 HA VAL A 34 9.085 3.843 -7.326 1.00 0.04 H new ATOM 0 HB VAL A 34 9.155 1.968 -4.928 1.00 0.03 H new ATOM 0 HG11 VAL A 34 9.568 4.018 -3.648 1.00 0.04 H new ATOM 0 HG12 VAL A 34 10.818 3.736 -4.883 1.00 0.04 H new ATOM 0 HG13 VAL A 34 9.553 4.957 -5.160 1.00 0.04 H new ATOM 0 HG21 VAL A 34 7.295 3.246 -4.006 1.00 0.04 H new ATOM 0 HG22 VAL A 34 7.161 4.143 -5.537 1.00 0.04 H new ATOM 0 HG23 VAL A 34 6.849 2.391 -5.502 1.00 0.04 H new ATOM 509 N LEU A 35 10.632 1.065 -6.499 1.00 0.04 N ATOM 510 CA LEU A 35 11.892 0.380 -6.359 1.00 0.06 C ATOM 511 C LEU A 35 12.574 0.079 -7.689 1.00 0.08 C ATOM 512 O LEU A 35 13.803 0.088 -7.771 1.00 0.12 O ATOM 513 CB LEU A 35 11.628 -0.894 -5.587 1.00 0.05 C ATOM 514 CG LEU A 35 11.988 -0.871 -4.103 1.00 0.06 C ATOM 515 CD1 LEU A 35 11.977 0.541 -3.526 1.00 0.06 C ATOM 516 CD2 LEU A 35 10.995 -1.734 -3.372 1.00 0.06 C ATOM 0 H LEU A 35 9.835 0.532 -6.152 1.00 0.04 H new ATOM 0 HA LEU A 35 12.587 1.031 -5.829 1.00 0.06 H new ATOM 0 HB2 LEU A 35 10.569 -1.137 -5.679 1.00 0.05 H new ATOM 0 HB3 LEU A 35 12.183 -1.703 -6.062 1.00 0.05 H new ATOM 0 HG LEU A 35 13.003 -1.250 -3.982 1.00 0.06 H new ATOM 0 HD11 LEU A 35 12.239 0.504 -2.469 1.00 0.06 H new ATOM 0 HD12 LEU A 35 12.702 1.157 -4.058 1.00 0.06 H new ATOM 0 HD13 LEU A 35 10.982 0.972 -3.638 1.00 0.06 H new ATOM 0 HD21 LEU A 35 11.229 -1.736 -2.307 1.00 0.06 H new ATOM 0 HD22 LEU A 35 9.990 -1.339 -3.522 1.00 0.06 H new ATOM 0 HD23 LEU A 35 11.046 -2.753 -3.756 1.00 0.06 H new ATOM 528 N GLY A 36 11.792 -0.181 -8.723 1.00 0.08 N ATOM 529 CA GLY A 36 12.379 -0.510 -10.007 1.00 0.11 C ATOM 530 C GLY A 36 11.763 -1.738 -10.622 1.00 0.13 C ATOM 531 O GLY A 36 12.308 -2.329 -11.557 1.00 0.17 O ATOM 0 H GLY A 36 10.772 -0.171 -8.700 1.00 0.08 H new ATOM 0 HA2 GLY A 36 12.256 0.334 -10.686 1.00 0.11 H new ATOM 0 HA3 GLY A 36 13.451 -0.667 -9.884 1.00 0.11 H new ATOM 535 N TYR A 37 10.628 -2.125 -10.089 1.00 0.11 N ATOM 536 CA TYR A 37 9.987 -3.369 -10.457 1.00 0.14 C ATOM 537 C TYR A 37 8.769 -3.106 -11.325 1.00 0.17 C ATOM 538 O TYR A 37 8.316 -1.970 -11.452 1.00 0.24 O ATOM 539 CB TYR A 37 9.548 -4.104 -9.192 1.00 0.11 C ATOM 540 CG TYR A 37 10.581 -4.137 -8.093 1.00 0.10 C ATOM 541 CD1 TYR A 37 10.183 -4.195 -6.773 1.00 0.09 C ATOM 542 CD2 TYR A 37 11.941 -4.108 -8.368 1.00 0.12 C ATOM 543 CE1 TYR A 37 11.101 -4.228 -5.754 1.00 0.10 C ATOM 544 CE2 TYR A 37 12.872 -4.136 -7.356 1.00 0.13 C ATOM 545 CZ TYR A 37 12.450 -4.197 -6.045 1.00 0.12 C ATOM 546 OH TYR A 37 13.374 -4.229 -5.027 1.00 0.15 O ATOM 0 H TYR A 37 10.121 -1.586 -9.387 1.00 0.11 H new ATOM 0 HA TYR A 37 10.698 -3.975 -11.019 1.00 0.14 H new ATOM 0 HB2 TYR A 37 8.644 -3.631 -8.808 1.00 0.11 H new ATOM 0 HB3 TYR A 37 9.285 -5.128 -9.456 1.00 0.11 H new ATOM 0 HD1 TYR A 37 9.129 -4.215 -6.538 1.00 0.09 H new ATOM 0 HD2 TYR A 37 12.274 -4.063 -9.394 1.00 0.12 H new ATOM 0 HE1 TYR A 37 10.769 -4.278 -4.727 1.00 0.10 H new ATOM 0 HE2 TYR A 37 13.927 -4.110 -7.587 1.00 0.13 H new ATOM 0 HH TYR A 37 14.278 -4.201 -5.405 1.00 0.15 H new ATOM 556 N ALA A 38 8.247 -4.167 -11.912 1.00 0.21 N ATOM 557 CA ALA A 38 7.043 -4.089 -12.715 1.00 0.24 C ATOM 558 C ALA A 38 6.131 -5.277 -12.427 1.00 0.23 C ATOM 559 O ALA A 38 5.060 -5.414 -13.015 1.00 0.26 O ATOM 560 CB ALA A 38 7.409 -4.046 -14.186 1.00 0.33 C ATOM 0 H ALA A 38 8.645 -5.104 -11.845 1.00 0.21 H new ATOM 0 HA ALA A 38 6.505 -3.177 -12.457 1.00 0.24 H new ATOM 0 HB1 ALA A 38 6.501 -3.987 -14.785 1.00 0.33 H new ATOM 0 HB2 ALA A 38 8.030 -3.171 -14.381 1.00 0.33 H new ATOM 0 HB3 ALA A 38 7.960 -4.948 -14.450 1.00 0.33 H new ATOM 566 N SER A 39 6.563 -6.133 -11.510 1.00 0.21 N ATOM 567 CA SER A 39 5.831 -7.349 -11.183 1.00 0.23 C ATOM 568 C SER A 39 6.189 -7.827 -9.774 1.00 0.20 C ATOM 569 O SER A 39 6.185 -9.027 -9.496 1.00 0.25 O ATOM 570 CB SER A 39 6.138 -8.443 -12.212 1.00 0.32 C ATOM 571 OG SER A 39 5.693 -8.068 -13.507 1.00 1.15 O ATOM 0 H SER A 39 7.423 -6.006 -10.976 1.00 0.21 H new ATOM 0 HA SER A 39 4.763 -7.131 -11.211 1.00 0.23 H new ATOM 0 HB2 SER A 39 7.211 -8.634 -12.234 1.00 0.32 H new ATOM 0 HB3 SER A 39 5.654 -9.373 -11.913 1.00 0.32 H new ATOM 0 HG SER A 39 5.902 -8.782 -14.144 1.00 1.15 H new ATOM 577 N THR A 40 6.505 -6.859 -8.902 1.00 0.14 N ATOM 578 CA THR A 40 6.855 -7.111 -7.496 1.00 0.13 C ATOM 579 C THR A 40 7.847 -8.269 -7.339 1.00 0.16 C ATOM 580 O THR A 40 7.675 -9.144 -6.492 1.00 0.22 O ATOM 581 CB THR A 40 5.591 -7.362 -6.635 1.00 0.14 C ATOM 582 OG1 THR A 40 4.858 -8.494 -7.119 1.00 0.18 O ATOM 583 CG2 THR A 40 4.690 -6.138 -6.652 1.00 0.11 C ATOM 0 H THR A 40 6.525 -5.871 -9.154 1.00 0.14 H new ATOM 0 HA THR A 40 7.347 -6.208 -7.135 1.00 0.13 H new ATOM 0 HB THR A 40 5.917 -7.562 -5.614 1.00 0.14 H new ATOM 0 HG1 THR A 40 4.066 -8.634 -6.560 1.00 0.18 H new ATOM 0 HG21 THR A 40 3.806 -6.328 -6.043 1.00 0.11 H new ATOM 0 HG22 THR A 40 5.231 -5.282 -6.248 1.00 0.11 H new ATOM 0 HG23 THR A 40 4.386 -5.924 -7.677 1.00 0.11 H new ATOM 591 N GLU A 41 8.900 -8.234 -8.150 1.00 0.21 N ATOM 592 CA GLU A 41 9.873 -9.326 -8.238 1.00 0.26 C ATOM 593 C GLU A 41 10.562 -9.631 -6.902 1.00 0.25 C ATOM 594 O GLU A 41 10.615 -10.784 -6.477 1.00 0.40 O ATOM 595 CB GLU A 41 10.919 -9.002 -9.311 1.00 0.37 C ATOM 596 CG GLU A 41 11.631 -7.674 -9.093 1.00 0.47 C ATOM 597 CD GLU A 41 12.430 -7.234 -10.299 1.00 1.06 C ATOM 598 OE1 GLU A 41 11.922 -6.415 -11.091 1.00 1.37 O ATOM 599 OE2 GLU A 41 13.571 -7.709 -10.457 1.00 1.58 O ATOM 0 H GLU A 41 9.106 -7.448 -8.767 1.00 0.21 H new ATOM 0 HA GLU A 41 9.319 -10.224 -8.512 1.00 0.26 H new ATOM 0 HB2 GLU A 41 11.660 -9.801 -9.336 1.00 0.37 H new ATOM 0 HB3 GLU A 41 10.433 -8.987 -10.286 1.00 0.37 H new ATOM 0 HG2 GLU A 41 10.895 -6.907 -8.851 1.00 0.47 H new ATOM 0 HG3 GLU A 41 12.296 -7.760 -8.234 1.00 0.47 H new ATOM 606 N SER A 42 11.084 -8.605 -6.242 1.00 0.27 N ATOM 607 CA SER A 42 11.863 -8.811 -5.029 1.00 0.32 C ATOM 608 C SER A 42 11.231 -8.087 -3.847 1.00 0.28 C ATOM 609 O SER A 42 11.920 -7.471 -3.033 1.00 0.41 O ATOM 610 CB SER A 42 13.307 -8.344 -5.248 1.00 0.45 C ATOM 611 OG SER A 42 14.135 -8.650 -4.135 1.00 1.23 O ATOM 0 H SER A 42 10.983 -7.630 -6.523 1.00 0.27 H new ATOM 0 HA SER A 42 11.872 -9.876 -4.798 1.00 0.32 H new ATOM 0 HB2 SER A 42 13.711 -8.818 -6.143 1.00 0.45 H new ATOM 0 HB3 SER A 42 13.318 -7.268 -5.425 1.00 0.45 H new ATOM 0 HG SER A 42 13.756 -8.248 -3.325 1.00 1.23 H new ATOM 617 N LEU A 43 9.917 -8.147 -3.768 1.00 0.16 N ATOM 618 CA LEU A 43 9.202 -7.563 -2.653 1.00 0.12 C ATOM 619 C LEU A 43 8.685 -8.620 -1.707 1.00 0.13 C ATOM 620 O LEU A 43 8.595 -9.799 -2.054 1.00 0.19 O ATOM 621 CB LEU A 43 8.037 -6.746 -3.162 1.00 0.09 C ATOM 622 CG LEU A 43 8.429 -5.497 -3.924 1.00 0.08 C ATOM 623 CD1 LEU A 43 7.219 -4.904 -4.581 1.00 0.08 C ATOM 624 CD2 LEU A 43 9.056 -4.493 -2.990 1.00 0.10 C ATOM 0 H LEU A 43 9.322 -8.595 -4.465 1.00 0.16 H new ATOM 0 HA LEU A 43 9.902 -6.927 -2.110 1.00 0.12 H new ATOM 0 HB2 LEU A 43 7.425 -7.374 -3.810 1.00 0.09 H new ATOM 0 HB3 LEU A 43 7.414 -6.459 -2.315 1.00 0.09 H new ATOM 0 HG LEU A 43 9.157 -5.762 -4.690 1.00 0.08 H new ATOM 0 HD11 LEU A 43 7.505 -4.006 -5.128 1.00 0.08 H new ATOM 0 HD12 LEU A 43 6.789 -5.628 -5.273 1.00 0.08 H new ATOM 0 HD13 LEU A 43 6.482 -4.646 -3.821 1.00 0.08 H new ATOM 0 HD21 LEU A 43 9.334 -3.600 -3.549 1.00 0.10 H new ATOM 0 HD22 LEU A 43 8.342 -4.226 -2.211 1.00 0.10 H new ATOM 0 HD23 LEU A 43 9.946 -4.927 -2.534 1.00 0.10 H new ATOM 636 N ASP A 44 8.320 -8.175 -0.521 1.00 0.10 N ATOM 637 CA ASP A 44 7.734 -9.043 0.476 1.00 0.12 C ATOM 638 C ASP A 44 6.656 -8.282 1.212 1.00 0.12 C ATOM 639 O ASP A 44 6.795 -7.087 1.464 1.00 0.19 O ATOM 640 CB ASP A 44 8.775 -9.521 1.485 1.00 0.14 C ATOM 641 CG ASP A 44 8.443 -10.895 2.029 1.00 0.19 C ATOM 642 OD1 ASP A 44 8.858 -11.904 1.412 1.00 0.35 O ATOM 643 OD2 ASP A 44 7.758 -10.980 3.068 1.00 0.29 O ATOM 0 H ASP A 44 8.422 -7.205 -0.224 1.00 0.10 H new ATOM 0 HA ASP A 44 7.322 -9.916 -0.030 1.00 0.12 H new ATOM 0 HB2 ASP A 44 9.756 -9.545 1.011 1.00 0.14 H new ATOM 0 HB3 ASP A 44 8.836 -8.809 2.308 1.00 0.14 H new ATOM 648 N THR A 45 5.585 -8.963 1.549 1.00 0.09 N ATOM 649 CA THR A 45 4.507 -8.340 2.282 1.00 0.08 C ATOM 650 C THR A 45 4.670 -8.570 3.773 1.00 0.08 C ATOM 651 O THR A 45 3.985 -7.960 4.584 1.00 0.11 O ATOM 652 CB THR A 45 3.155 -8.884 1.822 1.00 0.09 C ATOM 653 OG1 THR A 45 3.231 -10.308 1.680 1.00 0.15 O ATOM 654 CG2 THR A 45 2.746 -8.255 0.507 1.00 0.09 C ATOM 0 H THR A 45 5.437 -9.948 1.328 1.00 0.09 H new ATOM 0 HA THR A 45 4.543 -7.269 2.083 1.00 0.08 H new ATOM 0 HB THR A 45 2.404 -8.634 2.572 1.00 0.09 H new ATOM 0 HG1 THR A 45 3.439 -10.713 2.548 1.00 0.15 H new ATOM 0 HG21 THR A 45 1.781 -8.656 0.197 1.00 0.09 H new ATOM 0 HG22 THR A 45 2.668 -7.175 0.629 1.00 0.09 H new ATOM 0 HG23 THR A 45 3.494 -8.481 -0.253 1.00 0.09 H new ATOM 662 N HIS A 46 5.595 -9.451 4.125 1.00 0.07 N ATOM 663 CA HIS A 46 5.847 -9.769 5.518 1.00 0.08 C ATOM 664 C HIS A 46 7.125 -9.093 5.988 1.00 0.08 C ATOM 665 O HIS A 46 7.501 -9.195 7.157 1.00 0.12 O ATOM 666 CB HIS A 46 5.948 -11.283 5.718 1.00 0.12 C ATOM 667 CG HIS A 46 4.667 -12.020 5.482 1.00 0.18 C ATOM 668 ND1 HIS A 46 3.861 -12.072 4.397 1.00 0.27 N flip ATOM 669 CD2 HIS A 46 4.090 -12.840 6.425 1.00 0.25 C flip ATOM 670 CE1 HIS A 46 2.821 -12.916 4.700 1.00 0.34 C flip ATOM 671 NE2 HIS A 46 2.985 -13.364 5.930 1.00 0.33 N flip ATOM 0 H HIS A 46 6.183 -9.957 3.463 1.00 0.07 H new ATOM 0 HA HIS A 46 5.011 -9.398 6.111 1.00 0.08 H new ATOM 0 HB2 HIS A 46 6.710 -11.677 5.045 1.00 0.12 H new ATOM 0 HB3 HIS A 46 6.287 -11.482 6.735 1.00 0.12 H new ATOM 0 HD2 HIS A 46 4.481 -13.025 7.415 1.00 0.25 H new ATOM 0 HE1 HIS A 46 2.004 -13.171 4.041 1.00 0.34 H new ATOM 0 HE2 HIS A 46 2.362 -14.008 6.417 1.00 0.33 H new ATOM 680 N GLU A 47 7.785 -8.392 5.074 1.00 0.08 N ATOM 681 CA GLU A 47 9.007 -7.682 5.395 1.00 0.08 C ATOM 682 C GLU A 47 8.765 -6.193 5.201 1.00 0.07 C ATOM 683 O GLU A 47 7.943 -5.791 4.376 1.00 0.07 O ATOM 684 CB GLU A 47 10.171 -8.197 4.541 1.00 0.10 C ATOM 685 CG GLU A 47 10.610 -7.270 3.421 1.00 0.12 C ATOM 686 CD GLU A 47 11.630 -7.925 2.511 1.00 0.33 C ATOM 687 OE1 GLU A 47 11.517 -7.769 1.276 1.00 0.55 O ATOM 688 OE2 GLU A 47 12.549 -8.594 3.023 1.00 0.57 O ATOM 0 H GLU A 47 7.489 -8.303 4.102 1.00 0.08 H new ATOM 0 HA GLU A 47 9.286 -7.858 6.434 1.00 0.08 H new ATOM 0 HB2 GLU A 47 11.025 -8.383 5.193 1.00 0.10 H new ATOM 0 HB3 GLU A 47 9.886 -9.156 4.107 1.00 0.10 H new ATOM 0 HG2 GLU A 47 9.740 -6.971 2.836 1.00 0.12 H new ATOM 0 HG3 GLU A 47 11.035 -6.361 3.848 1.00 0.12 H new ATOM 695 N SER A 48 9.453 -5.385 5.980 1.00 0.07 N ATOM 696 CA SER A 48 9.150 -3.969 6.053 1.00 0.07 C ATOM 697 C SER A 48 9.875 -3.190 4.968 1.00 0.06 C ATOM 698 O SER A 48 10.987 -3.535 4.583 1.00 0.09 O ATOM 699 CB SER A 48 9.535 -3.451 7.430 1.00 0.11 C ATOM 700 OG SER A 48 9.142 -4.377 8.435 1.00 0.54 O ATOM 0 H SER A 48 10.227 -5.684 6.573 1.00 0.07 H new ATOM 0 HA SER A 48 8.081 -3.829 5.892 1.00 0.07 H new ATOM 0 HB2 SER A 48 10.612 -3.289 7.477 1.00 0.11 H new ATOM 0 HB3 SER A 48 9.060 -2.487 7.609 1.00 0.11 H new ATOM 0 HG SER A 48 9.397 -4.032 9.316 1.00 0.54 H new ATOM 706 N PHE A 49 9.216 -2.127 4.498 1.00 0.05 N ATOM 707 CA PHE A 49 9.705 -1.281 3.399 1.00 0.05 C ATOM 708 C PHE A 49 11.120 -0.791 3.640 1.00 0.06 C ATOM 709 O PHE A 49 11.842 -0.473 2.697 1.00 0.06 O ATOM 710 CB PHE A 49 8.789 -0.079 3.205 1.00 0.05 C ATOM 711 CG PHE A 49 7.387 -0.440 2.837 1.00 0.03 C ATOM 712 CD1 PHE A 49 7.000 -0.511 1.510 1.00 0.04 C ATOM 713 CD2 PHE A 49 6.451 -0.691 3.817 1.00 0.04 C ATOM 714 CE1 PHE A 49 5.700 -0.827 1.174 1.00 0.05 C ATOM 715 CE2 PHE A 49 5.158 -1.006 3.490 1.00 0.05 C ATOM 716 CZ PHE A 49 4.779 -1.072 2.168 1.00 0.04 C ATOM 0 H PHE A 49 8.317 -1.824 4.873 1.00 0.05 H new ATOM 0 HA PHE A 49 9.706 -1.899 2.501 1.00 0.05 H new ATOM 0 HB2 PHE A 49 8.774 0.506 4.125 1.00 0.05 H new ATOM 0 HB3 PHE A 49 9.205 0.561 2.427 1.00 0.05 H new ATOM 0 HD1 PHE A 49 7.722 -0.317 0.731 1.00 0.04 H new ATOM 0 HD2 PHE A 49 6.740 -0.639 4.856 1.00 0.04 H new ATOM 0 HE1 PHE A 49 5.406 -0.882 0.136 1.00 0.05 H new ATOM 0 HE2 PHE A 49 4.436 -1.202 4.269 1.00 0.05 H new ATOM 0 HZ PHE A 49 3.759 -1.316 1.910 1.00 0.04 H new ATOM 726 N LYS A 50 11.478 -0.675 4.903 1.00 0.07 N ATOM 727 CA LYS A 50 12.842 -0.406 5.298 1.00 0.09 C ATOM 728 C LYS A 50 13.795 -1.342 4.578 1.00 0.09 C ATOM 729 O LYS A 50 14.772 -0.912 3.963 1.00 0.13 O ATOM 730 CB LYS A 50 12.954 -0.601 6.797 1.00 0.14 C ATOM 731 CG LYS A 50 14.251 -0.088 7.396 1.00 1.25 C ATOM 732 CD LYS A 50 14.562 1.348 6.988 1.00 2.09 C ATOM 733 CE LYS A 50 13.515 2.330 7.490 1.00 2.22 C ATOM 734 NZ LYS A 50 13.830 3.726 7.087 1.00 2.98 N ATOM 0 H LYS A 50 10.828 -0.765 5.684 1.00 0.07 H new ATOM 0 HA LYS A 50 13.108 0.617 5.033 1.00 0.09 H new ATOM 0 HB2 LYS A 50 12.118 -0.096 7.281 1.00 0.14 H new ATOM 0 HB3 LYS A 50 12.858 -1.663 7.022 1.00 0.14 H new ATOM 0 HG2 LYS A 50 14.193 -0.148 8.483 1.00 1.25 H new ATOM 0 HG3 LYS A 50 15.071 -0.735 7.085 1.00 1.25 H new ATOM 0 HD2 LYS A 50 15.539 1.631 7.379 1.00 2.09 H new ATOM 0 HD3 LYS A 50 14.623 1.410 5.901 1.00 2.09 H new ATOM 0 HE2 LYS A 50 12.537 2.050 7.098 1.00 2.22 H new ATOM 0 HE3 LYS A 50 13.452 2.271 8.577 1.00 2.22 H new ATOM 0 HZ1 LYS A 50 13.094 4.366 7.448 1.00 2.98 H new ATOM 0 HZ2 LYS A 50 14.752 4.002 7.482 1.00 2.98 H new ATOM 0 HZ3 LYS A 50 13.865 3.788 6.049 1.00 2.98 H new ATOM 748 N ASP A 51 13.481 -2.618 4.647 1.00 0.10 N ATOM 749 CA ASP A 51 14.264 -3.649 3.975 1.00 0.12 C ATOM 750 C ASP A 51 14.120 -3.537 2.456 1.00 0.12 C ATOM 751 O ASP A 51 15.051 -3.836 1.711 1.00 0.20 O ATOM 752 CB ASP A 51 13.833 -5.039 4.444 1.00 0.18 C ATOM 753 CG ASP A 51 14.797 -6.130 4.006 1.00 0.26 C ATOM 754 OD1 ASP A 51 15.516 -6.672 4.875 1.00 0.45 O ATOM 755 OD2 ASP A 51 14.850 -6.452 2.802 1.00 0.58 O ATOM 0 H ASP A 51 12.680 -2.976 5.167 1.00 0.10 H new ATOM 0 HA ASP A 51 15.312 -3.501 4.234 1.00 0.12 H new ATOM 0 HB2 ASP A 51 13.755 -5.043 5.531 1.00 0.18 H new ATOM 0 HB3 ASP A 51 12.840 -5.259 4.052 1.00 0.18 H new ATOM 760 N LEU A 52 12.957 -3.069 2.011 1.00 0.08 N ATOM 761 CA LEU A 52 12.666 -2.914 0.588 1.00 0.07 C ATOM 762 C LEU A 52 13.500 -1.789 0.001 1.00 0.08 C ATOM 763 O LEU A 52 13.693 -1.701 -1.211 1.00 0.11 O ATOM 764 CB LEU A 52 11.174 -2.630 0.383 1.00 0.06 C ATOM 765 CG LEU A 52 10.239 -3.843 0.453 1.00 0.07 C ATOM 766 CD1 LEU A 52 10.326 -4.524 1.791 1.00 0.09 C ATOM 767 CD2 LEU A 52 8.804 -3.434 0.206 1.00 0.08 C ATOM 0 H LEU A 52 12.192 -2.787 2.624 1.00 0.08 H new ATOM 0 HA LEU A 52 12.921 -3.841 0.075 1.00 0.07 H new ATOM 0 HB2 LEU A 52 10.856 -1.908 1.135 1.00 0.06 H new ATOM 0 HB3 LEU A 52 11.046 -2.154 -0.589 1.00 0.06 H new ATOM 0 HG LEU A 52 10.560 -4.537 -0.324 1.00 0.07 H new ATOM 0 HD11 LEU A 52 9.651 -5.380 1.808 1.00 0.09 H new ATOM 0 HD12 LEU A 52 11.348 -4.864 1.960 1.00 0.09 H new ATOM 0 HD13 LEU A 52 10.042 -3.822 2.575 1.00 0.09 H new ATOM 0 HD21 LEU A 52 8.161 -4.312 0.261 1.00 0.08 H new ATOM 0 HD22 LEU A 52 8.496 -2.711 0.962 1.00 0.08 H new ATOM 0 HD23 LEU A 52 8.719 -2.983 -0.783 1.00 0.08 H new ATOM 779 N GLY A 53 13.999 -0.938 0.879 1.00 0.06 N ATOM 780 CA GLY A 53 14.878 0.119 0.465 1.00 0.06 C ATOM 781 C GLY A 53 14.236 1.486 0.528 1.00 0.07 C ATOM 782 O GLY A 53 14.785 2.456 0.005 1.00 0.12 O ATOM 0 H GLY A 53 13.806 -0.965 1.880 1.00 0.06 H new ATOM 0 HA2 GLY A 53 15.766 0.112 1.097 1.00 0.06 H new ATOM 0 HA3 GLY A 53 15.211 -0.072 -0.555 1.00 0.06 H new ATOM 786 N PHE A 54 13.069 1.579 1.152 1.00 0.05 N ATOM 787 CA PHE A 54 12.395 2.858 1.270 1.00 0.05 C ATOM 788 C PHE A 54 13.032 3.750 2.330 1.00 0.07 C ATOM 789 O PHE A 54 13.677 3.275 3.271 1.00 0.12 O ATOM 790 CB PHE A 54 10.906 2.657 1.539 1.00 0.04 C ATOM 791 CG PHE A 54 10.205 2.061 0.363 1.00 0.04 C ATOM 792 CD1 PHE A 54 9.600 2.865 -0.581 1.00 0.04 C ATOM 793 CD2 PHE A 54 10.129 0.694 0.225 1.00 0.05 C ATOM 794 CE1 PHE A 54 8.925 2.314 -1.645 1.00 0.06 C ATOM 795 CE2 PHE A 54 9.464 0.130 -0.836 1.00 0.06 C ATOM 796 CZ PHE A 54 8.956 0.972 -1.855 1.00 0.04 C ATOM 0 H PHE A 54 12.577 0.793 1.578 1.00 0.05 H new ATOM 0 HA PHE A 54 12.507 3.375 0.317 1.00 0.05 H new ATOM 0 HB2 PHE A 54 10.778 2.008 2.406 1.00 0.04 H new ATOM 0 HB3 PHE A 54 10.449 3.615 1.787 1.00 0.04 H new ATOM 0 HD1 PHE A 54 9.657 3.939 -0.483 1.00 0.04 H new ATOM 0 HD2 PHE A 54 10.598 0.057 0.960 1.00 0.05 H new ATOM 0 HE1 PHE A 54 8.368 2.951 -2.316 1.00 0.06 H new ATOM 0 HE2 PHE A 54 9.330 -0.940 -0.892 1.00 0.06 H new ATOM 0 HZ PHE A 54 8.599 0.554 -2.785 1.00 0.04 H new ATOM 806 N ASP A 55 12.824 5.048 2.161 1.00 0.08 N ATOM 807 CA ASP A 55 13.441 6.069 2.998 1.00 0.12 C ATOM 808 C ASP A 55 12.638 7.356 2.846 1.00 0.09 C ATOM 809 O ASP A 55 11.537 7.324 2.298 1.00 0.08 O ATOM 810 CB ASP A 55 14.893 6.300 2.563 1.00 0.22 C ATOM 811 CG ASP A 55 15.774 6.816 3.685 1.00 0.76 C ATOM 812 OD1 ASP A 55 16.577 6.037 4.233 1.00 1.08 O ATOM 813 OD2 ASP A 55 15.661 8.009 4.031 1.00 1.05 O ATOM 0 H ASP A 55 12.217 5.426 1.433 1.00 0.08 H new ATOM 0 HA ASP A 55 13.444 5.749 4.040 1.00 0.12 H new ATOM 0 HB2 ASP A 55 15.306 5.365 2.185 1.00 0.22 H new ATOM 0 HB3 ASP A 55 14.910 7.012 1.738 1.00 0.22 H new ATOM 818 N SER A 56 13.190 8.486 3.272 1.00 0.12 N ATOM 819 CA SER A 56 12.517 9.777 3.127 1.00 0.13 C ATOM 820 C SER A 56 12.613 10.286 1.680 1.00 0.12 C ATOM 821 O SER A 56 12.809 11.471 1.426 1.00 0.14 O ATOM 822 CB SER A 56 13.126 10.786 4.100 1.00 0.18 C ATOM 823 OG SER A 56 13.141 10.267 5.423 1.00 1.18 O ATOM 0 H SER A 56 14.104 8.537 3.722 1.00 0.12 H new ATOM 0 HA SER A 56 11.460 9.652 3.363 1.00 0.13 H new ATOM 0 HB2 SER A 56 14.142 11.030 3.789 1.00 0.18 H new ATOM 0 HB3 SER A 56 12.553 11.713 4.075 1.00 0.18 H new ATOM 0 HG SER A 56 13.536 10.928 6.029 1.00 1.18 H new ATOM 829 N LEU A 57 12.444 9.354 0.748 1.00 0.11 N ATOM 830 CA LEU A 57 12.507 9.606 -0.679 1.00 0.11 C ATOM 831 C LEU A 57 11.508 8.716 -1.401 1.00 0.08 C ATOM 832 O LEU A 57 10.487 9.170 -1.913 1.00 0.08 O ATOM 833 CB LEU A 57 13.897 9.262 -1.180 1.00 0.14 C ATOM 834 CG LEU A 57 15.039 9.943 -0.442 1.00 0.19 C ATOM 835 CD1 LEU A 57 16.364 9.292 -0.795 1.00 0.24 C ATOM 836 CD2 LEU A 57 15.067 11.425 -0.764 1.00 0.21 C ATOM 0 H LEU A 57 12.255 8.378 0.975 1.00 0.11 H new ATOM 0 HA LEU A 57 12.278 10.655 -0.869 1.00 0.11 H new ATOM 0 HB2 LEU A 57 14.034 8.183 -1.111 1.00 0.14 H new ATOM 0 HB3 LEU A 57 13.960 9.525 -2.236 1.00 0.14 H new ATOM 0 HG LEU A 57 14.877 9.827 0.630 1.00 0.19 H new ATOM 0 HD11 LEU A 57 17.170 9.792 -0.258 1.00 0.24 H new ATOM 0 HD12 LEU A 57 16.339 8.239 -0.513 1.00 0.24 H new ATOM 0 HD13 LEU A 57 16.536 9.376 -1.868 1.00 0.24 H new ATOM 0 HD21 LEU A 57 15.890 11.898 -0.228 1.00 0.21 H new ATOM 0 HD22 LEU A 57 15.206 11.562 -1.836 1.00 0.21 H new ATOM 0 HD23 LEU A 57 14.125 11.881 -0.459 1.00 0.21 H new ATOM 848 N THR A 58 11.814 7.428 -1.402 1.00 0.06 N ATOM 849 CA THR A 58 11.017 6.433 -2.090 1.00 0.05 C ATOM 850 C THR A 58 9.681 6.208 -1.403 1.00 0.04 C ATOM 851 O THR A 58 8.661 6.011 -2.060 1.00 0.04 O ATOM 852 CB THR A 58 11.784 5.110 -2.156 1.00 0.05 C ATOM 853 OG1 THR A 58 12.484 4.911 -0.922 1.00 0.07 O ATOM 854 CG2 THR A 58 12.765 5.111 -3.310 1.00 0.07 C ATOM 0 H THR A 58 12.628 7.045 -0.922 1.00 0.06 H new ATOM 0 HA THR A 58 10.822 6.804 -3.096 1.00 0.05 H new ATOM 0 HB THR A 58 11.074 4.298 -2.315 1.00 0.05 H new ATOM 0 HG1 THR A 58 13.330 4.448 -1.097 1.00 0.07 H new ATOM 0 HG21 THR A 58 13.298 4.160 -3.336 1.00 0.07 H new ATOM 0 HG22 THR A 58 12.225 5.250 -4.247 1.00 0.07 H new ATOM 0 HG23 THR A 58 13.479 5.924 -3.179 1.00 0.07 H new ATOM 862 N ALA A 59 9.691 6.228 -0.078 1.00 0.04 N ATOM 863 CA ALA A 59 8.468 6.116 0.690 1.00 0.04 C ATOM 864 C ALA A 59 7.505 7.216 0.300 1.00 0.04 C ATOM 865 O ALA A 59 6.299 7.027 0.300 1.00 0.05 O ATOM 866 CB ALA A 59 8.765 6.207 2.178 1.00 0.04 C ATOM 0 H ALA A 59 10.536 6.321 0.485 1.00 0.04 H new ATOM 0 HA ALA A 59 8.016 5.147 0.476 1.00 0.04 H new ATOM 0 HB1 ALA A 59 7.835 6.121 2.741 1.00 0.04 H new ATOM 0 HB2 ALA A 59 9.439 5.399 2.465 1.00 0.04 H new ATOM 0 HB3 ALA A 59 9.234 7.166 2.397 1.00 0.04 H new ATOM 872 N LEU A 60 8.067 8.361 -0.035 1.00 0.05 N ATOM 873 CA LEU A 60 7.292 9.530 -0.397 1.00 0.07 C ATOM 874 C LEU A 60 6.560 9.311 -1.707 1.00 0.06 C ATOM 875 O LEU A 60 5.360 9.570 -1.798 1.00 0.07 O ATOM 876 CB LEU A 60 8.206 10.756 -0.487 1.00 0.09 C ATOM 877 CG LEU A 60 8.733 11.294 0.857 1.00 0.13 C ATOM 878 CD1 LEU A 60 7.599 11.833 1.694 1.00 0.46 C ATOM 879 CD2 LEU A 60 9.457 10.222 1.645 1.00 0.36 C ATOM 0 H LEU A 60 9.076 8.506 -0.064 1.00 0.05 H new ATOM 0 HA LEU A 60 6.545 9.704 0.377 1.00 0.07 H new ATOM 0 HB2 LEU A 60 9.059 10.505 -1.117 1.00 0.09 H new ATOM 0 HB3 LEU A 60 7.663 11.556 -0.990 1.00 0.09 H new ATOM 0 HG LEU A 60 9.437 12.094 0.626 1.00 0.13 H new ATOM 0 HD11 LEU A 60 7.991 12.208 2.639 1.00 0.46 H new ATOM 0 HD12 LEU A 60 7.105 12.644 1.158 1.00 0.46 H new ATOM 0 HD13 LEU A 60 6.881 11.037 1.890 1.00 0.46 H new ATOM 0 HD21 LEU A 60 9.814 10.641 2.586 1.00 0.36 H new ATOM 0 HD22 LEU A 60 8.774 9.397 1.850 1.00 0.36 H new ATOM 0 HD23 LEU A 60 10.305 9.855 1.067 1.00 0.36 H new ATOM 891 N GLU A 61 7.270 8.812 -2.711 1.00 0.05 N ATOM 892 CA GLU A 61 6.644 8.526 -3.995 1.00 0.05 C ATOM 893 C GLU A 61 5.759 7.291 -3.905 1.00 0.05 C ATOM 894 O GLU A 61 4.767 7.188 -4.612 1.00 0.06 O ATOM 895 CB GLU A 61 7.687 8.360 -5.100 1.00 0.07 C ATOM 896 CG GLU A 61 8.912 7.587 -4.668 1.00 0.11 C ATOM 897 CD GLU A 61 9.968 7.523 -5.745 1.00 0.25 C ATOM 898 OE1 GLU A 61 9.933 6.586 -6.564 1.00 0.37 O ATOM 899 OE2 GLU A 61 10.838 8.415 -5.780 1.00 0.44 O ATOM 0 H GLU A 61 8.266 8.599 -2.663 1.00 0.05 H new ATOM 0 HA GLU A 61 6.018 9.380 -4.252 1.00 0.05 H new ATOM 0 HB2 GLU A 61 7.228 7.852 -5.948 1.00 0.07 H new ATOM 0 HB3 GLU A 61 7.995 9.346 -5.448 1.00 0.07 H new ATOM 0 HG2 GLU A 61 9.335 8.052 -3.777 1.00 0.11 H new ATOM 0 HG3 GLU A 61 8.619 6.574 -4.391 1.00 0.11 H new ATOM 906 N LEU A 62 6.111 6.357 -3.033 1.00 0.04 N ATOM 907 CA LEU A 62 5.255 5.204 -2.778 1.00 0.03 C ATOM 908 C LEU A 62 3.977 5.638 -2.101 1.00 0.04 C ATOM 909 O LEU A 62 2.887 5.213 -2.470 1.00 0.05 O ATOM 910 CB LEU A 62 5.935 4.203 -1.875 1.00 0.03 C ATOM 911 CG LEU A 62 5.021 3.074 -1.428 1.00 0.03 C ATOM 912 CD1 LEU A 62 4.493 2.314 -2.623 1.00 0.03 C ATOM 913 CD2 LEU A 62 5.754 2.161 -0.488 1.00 0.04 C ATOM 0 H LEU A 62 6.976 6.373 -2.493 1.00 0.04 H new ATOM 0 HA LEU A 62 5.044 4.744 -3.743 1.00 0.03 H new ATOM 0 HB2 LEU A 62 6.794 3.780 -2.396 1.00 0.03 H new ATOM 0 HB3 LEU A 62 6.318 4.720 -0.995 1.00 0.03 H new ATOM 0 HG LEU A 62 4.168 3.498 -0.899 1.00 0.03 H new ATOM 0 HD11 LEU A 62 3.841 1.510 -2.283 1.00 0.03 H new ATOM 0 HD12 LEU A 62 3.930 2.991 -3.265 1.00 0.03 H new ATOM 0 HD13 LEU A 62 5.327 1.892 -3.184 1.00 0.03 H new ATOM 0 HD21 LEU A 62 5.091 1.355 -0.173 1.00 0.04 H new ATOM 0 HD22 LEU A 62 6.623 1.740 -0.994 1.00 0.04 H new ATOM 0 HD23 LEU A 62 6.081 2.725 0.386 1.00 0.04 H new ATOM 925 N ARG A 63 4.134 6.472 -1.096 1.00 0.05 N ATOM 926 CA ARG A 63 3.017 7.044 -0.394 1.00 0.06 C ATOM 927 C ARG A 63 2.144 7.732 -1.416 1.00 0.06 C ATOM 928 O ARG A 63 0.933 7.539 -1.461 1.00 0.08 O ATOM 929 CB ARG A 63 3.540 8.051 0.622 1.00 0.10 C ATOM 930 CG ARG A 63 2.505 9.066 1.065 1.00 0.15 C ATOM 931 CD ARG A 63 3.154 10.386 1.445 1.00 0.43 C ATOM 932 NE ARG A 63 3.971 10.939 0.361 1.00 0.21 N ATOM 933 CZ ARG A 63 4.105 12.245 0.123 1.00 0.52 C ATOM 934 NH1 ARG A 63 3.528 13.133 0.922 1.00 0.74 N ATOM 935 NH2 ARG A 63 4.832 12.663 -0.907 1.00 0.76 N ATOM 0 H ARG A 63 5.044 6.770 -0.746 1.00 0.05 H new ATOM 0 HA ARG A 63 2.443 6.282 0.134 1.00 0.06 H new ATOM 0 HB2 ARG A 63 3.906 7.514 1.497 1.00 0.10 H new ATOM 0 HB3 ARG A 63 4.392 8.578 0.192 1.00 0.10 H new ATOM 0 HG2 ARG A 63 1.786 9.230 0.262 1.00 0.15 H new ATOM 0 HG3 ARG A 63 1.949 8.673 1.916 1.00 0.15 H new ATOM 0 HD2 ARG A 63 2.380 11.104 1.715 1.00 0.43 H new ATOM 0 HD3 ARG A 63 3.777 10.241 2.328 1.00 0.43 H new ATOM 0 HE ARG A 63 4.466 10.287 -0.247 1.00 0.21 H new ATOM 0 HH11 ARG A 63 2.979 12.818 1.722 1.00 0.74 H new ATOM 0 HH12 ARG A 63 3.633 14.130 0.736 1.00 0.74 H new ATOM 0 HH21 ARG A 63 5.289 11.985 -1.517 1.00 0.76 H new ATOM 0 HH22 ARG A 63 4.934 13.662 -1.088 1.00 0.76 H new ATOM 949 N ASP A 64 2.814 8.488 -2.275 1.00 0.06 N ATOM 950 CA ASP A 64 2.177 9.175 -3.376 1.00 0.07 C ATOM 951 C ASP A 64 1.427 8.182 -4.254 1.00 0.06 C ATOM 952 O ASP A 64 0.300 8.438 -4.674 1.00 0.07 O ATOM 953 CB ASP A 64 3.224 9.910 -4.198 1.00 0.09 C ATOM 954 CG ASP A 64 2.611 10.907 -5.161 1.00 0.19 C ATOM 955 OD1 ASP A 64 2.271 10.512 -6.294 1.00 0.32 O ATOM 956 OD2 ASP A 64 2.464 12.090 -4.789 1.00 0.39 O ATOM 0 H ASP A 64 3.821 8.639 -2.222 1.00 0.06 H new ATOM 0 HA ASP A 64 1.464 9.896 -2.978 1.00 0.07 H new ATOM 0 HB2 ASP A 64 3.908 10.431 -3.528 1.00 0.09 H new ATOM 0 HB3 ASP A 64 3.816 9.186 -4.758 1.00 0.09 H new ATOM 961 N HIS A 65 2.059 7.035 -4.498 1.00 0.05 N ATOM 962 CA HIS A 65 1.463 5.978 -5.292 1.00 0.05 C ATOM 963 C HIS A 65 0.197 5.454 -4.648 1.00 0.05 C ATOM 964 O HIS A 65 -0.791 5.258 -5.329 1.00 0.06 O ATOM 965 CB HIS A 65 2.435 4.828 -5.475 1.00 0.04 C ATOM 966 CG HIS A 65 3.610 5.131 -6.343 1.00 0.04 C ATOM 967 ND1 HIS A 65 4.834 4.588 -6.336 1.00 0.06 N flip ATOM 968 CD2 HIS A 65 3.630 6.096 -7.328 1.00 0.05 C flip ATOM 969 CE1 HIS A 65 5.577 5.217 -7.295 1.00 0.06 C flip ATOM 970 NE2 HIS A 65 4.832 6.124 -7.879 1.00 0.05 N flip ATOM 0 H HIS A 65 2.993 6.819 -4.150 1.00 0.05 H new ATOM 0 HA HIS A 65 1.217 6.406 -6.264 1.00 0.05 H new ATOM 0 HB2 HIS A 65 2.796 4.517 -4.495 1.00 0.04 H new ATOM 0 HB3 HIS A 65 1.897 3.981 -5.900 1.00 0.04 H new ATOM 0 HD2 HIS A 65 2.798 6.727 -7.605 1.00 0.05 H new ATOM 0 HE1 HIS A 65 6.608 5.002 -7.533 1.00 0.06 H new ATOM 0 HE2 HIS A 65 5.129 6.746 -8.631 1.00 0.05 H new ATOM 979 N LEU A 66 0.217 5.241 -3.335 1.00 0.04 N ATOM 980 CA LEU A 66 -0.931 4.665 -2.641 1.00 0.04 C ATOM 981 C LEU A 66 -2.119 5.610 -2.679 1.00 0.05 C ATOM 982 O LEU A 66 -3.253 5.190 -2.847 1.00 0.06 O ATOM 983 CB LEU A 66 -0.576 4.360 -1.193 1.00 0.05 C ATOM 984 CG LEU A 66 0.152 3.034 -0.933 1.00 0.18 C ATOM 985 CD1 LEU A 66 1.082 2.665 -2.071 1.00 0.44 C ATOM 986 CD2 LEU A 66 0.938 3.135 0.351 1.00 0.38 C ATOM 0 H LEU A 66 1.011 5.457 -2.733 1.00 0.04 H new ATOM 0 HA LEU A 66 -1.200 3.740 -3.152 1.00 0.04 H new ATOM 0 HB2 LEU A 66 0.047 5.171 -0.816 1.00 0.05 H new ATOM 0 HB3 LEU A 66 -1.495 4.365 -0.608 1.00 0.05 H new ATOM 0 HG LEU A 66 -0.601 2.250 -0.854 1.00 0.18 H new ATOM 0 HD11 LEU A 66 1.576 1.720 -1.845 1.00 0.44 H new ATOM 0 HD12 LEU A 66 0.508 2.563 -2.992 1.00 0.44 H new ATOM 0 HD13 LEU A 66 1.832 3.446 -2.196 1.00 0.44 H new ATOM 0 HD21 LEU A 66 1.455 2.194 0.536 1.00 0.38 H new ATOM 0 HD22 LEU A 66 1.668 3.940 0.268 1.00 0.38 H new ATOM 0 HD23 LEU A 66 0.259 3.345 1.178 1.00 0.38 H new ATOM 998 N GLN A 67 -1.846 6.888 -2.517 1.00 0.05 N ATOM 999 CA GLN A 67 -2.894 7.907 -2.539 1.00 0.07 C ATOM 1000 C GLN A 67 -3.395 8.101 -3.948 1.00 0.07 C ATOM 1001 O GLN A 67 -4.554 8.415 -4.174 1.00 0.10 O ATOM 1002 CB GLN A 67 -2.355 9.224 -2.020 1.00 0.07 C ATOM 1003 CG GLN A 67 -1.478 9.029 -0.818 1.00 0.08 C ATOM 1004 CD GLN A 67 -0.521 10.174 -0.586 1.00 0.11 C ATOM 1005 OE1 GLN A 67 -0.009 10.735 -1.667 1.00 0.14 O flip ATOM 1006 NE2 GLN A 67 -0.215 10.521 0.554 1.00 0.10 N flip ATOM 0 H GLN A 67 -0.906 7.254 -2.368 1.00 0.05 H new ATOM 0 HA GLN A 67 -3.713 7.574 -1.901 1.00 0.07 H new ATOM 0 HB2 GLN A 67 -1.788 9.721 -2.807 1.00 0.07 H new ATOM 0 HB3 GLN A 67 -3.186 9.881 -1.762 1.00 0.07 H new ATOM 0 HG2 GLN A 67 -2.105 8.904 0.065 1.00 0.08 H new ATOM 0 HG3 GLN A 67 -0.909 8.107 -0.938 1.00 0.08 H new ATOM 0 HE21 GLN A 67 -0.637 10.058 1.359 1.00 0.10 H new ATOM 0 HE22 GLN A 67 0.461 11.272 0.694 1.00 0.10 H new ATOM 1015 N THR A 68 -2.501 7.939 -4.894 1.00 0.06 N ATOM 1016 CA THR A 68 -2.840 7.970 -6.287 1.00 0.08 C ATOM 1017 C THR A 68 -3.663 6.742 -6.647 1.00 0.07 C ATOM 1018 O THR A 68 -4.688 6.822 -7.327 1.00 0.09 O ATOM 1019 CB THR A 68 -1.523 8.022 -7.076 1.00 0.11 C ATOM 1020 OG1 THR A 68 -1.018 9.363 -7.095 1.00 0.22 O ATOM 1021 CG2 THR A 68 -1.665 7.490 -8.486 1.00 0.10 C ATOM 0 H THR A 68 -1.510 7.781 -4.711 1.00 0.06 H new ATOM 0 HA THR A 68 -3.447 8.842 -6.530 1.00 0.08 H new ATOM 0 HB THR A 68 -0.814 7.370 -6.566 1.00 0.11 H new ATOM 0 HG1 THR A 68 -0.419 9.498 -6.331 1.00 0.22 H new ATOM 0 HG21 THR A 68 -0.704 7.551 -8.996 1.00 0.10 H new ATOM 0 HG22 THR A 68 -1.992 6.451 -8.452 1.00 0.10 H new ATOM 0 HG23 THR A 68 -2.401 8.085 -9.027 1.00 0.10 H new ATOM 1029 N ALA A 69 -3.181 5.618 -6.170 1.00 0.06 N ATOM 1030 CA ALA A 69 -3.840 4.339 -6.320 1.00 0.07 C ATOM 1031 C ALA A 69 -5.233 4.339 -5.705 1.00 0.10 C ATOM 1032 O ALA A 69 -6.213 4.050 -6.379 1.00 0.13 O ATOM 1033 CB ALA A 69 -2.985 3.270 -5.677 1.00 0.08 C ATOM 0 H ALA A 69 -2.302 5.565 -5.656 1.00 0.06 H new ATOM 0 HA ALA A 69 -3.961 4.137 -7.384 1.00 0.07 H new ATOM 0 HB1 ALA A 69 -3.472 2.301 -5.784 1.00 0.08 H new ATOM 0 HB2 ALA A 69 -2.010 3.242 -6.164 1.00 0.08 H new ATOM 0 HB3 ALA A 69 -2.855 3.496 -4.619 1.00 0.08 H new ATOM 1039 N THR A 70 -5.315 4.684 -4.430 1.00 0.10 N ATOM 1040 CA THR A 70 -6.555 4.543 -3.679 1.00 0.13 C ATOM 1041 C THR A 70 -7.415 5.788 -3.791 1.00 0.14 C ATOM 1042 O THR A 70 -8.640 5.716 -3.919 1.00 0.16 O ATOM 1043 CB THR A 70 -6.262 4.264 -2.191 1.00 0.13 C ATOM 1044 OG1 THR A 70 -5.602 5.394 -1.600 1.00 0.11 O ATOM 1045 CG2 THR A 70 -5.369 3.049 -2.050 1.00 0.13 C ATOM 0 H THR A 70 -4.537 5.064 -3.891 1.00 0.10 H new ATOM 0 HA THR A 70 -7.098 3.701 -4.108 1.00 0.13 H new ATOM 0 HB THR A 70 -7.209 4.081 -1.684 1.00 0.13 H new ATOM 0 HG1 THR A 70 -4.693 5.467 -1.960 1.00 0.11 H new ATOM 0 HG21 THR A 70 -5.170 2.864 -0.994 1.00 0.13 H new ATOM 0 HG22 THR A 70 -5.865 2.181 -2.484 1.00 0.13 H new ATOM 0 HG23 THR A 70 -4.428 3.227 -2.570 1.00 0.13 H new ATOM 1053 N GLY A 71 -6.751 6.927 -3.777 1.00 0.13 N ATOM 1054 CA GLY A 71 -7.444 8.193 -3.784 1.00 0.15 C ATOM 1055 C GLY A 71 -7.570 8.763 -2.391 1.00 0.19 C ATOM 1056 O GLY A 71 -8.065 9.874 -2.199 1.00 0.31 O ATOM 0 H GLY A 71 -5.734 6.998 -3.761 1.00 0.13 H new ATOM 0 HA2 GLY A 71 -6.909 8.898 -4.420 1.00 0.15 H new ATOM 0 HA3 GLY A 71 -8.436 8.063 -4.216 1.00 0.15 H new ATOM 1060 N LEU A 72 -7.073 8.009 -1.427 1.00 0.15 N ATOM 1061 CA LEU A 72 -7.240 8.330 -0.023 1.00 0.17 C ATOM 1062 C LEU A 72 -6.082 9.207 0.447 1.00 0.17 C ATOM 1063 O LEU A 72 -5.270 9.662 -0.365 1.00 0.18 O ATOM 1064 CB LEU A 72 -7.330 7.033 0.796 1.00 0.19 C ATOM 1065 CG LEU A 72 -8.679 6.274 0.747 1.00 0.26 C ATOM 1066 CD1 LEU A 72 -9.772 7.041 1.475 1.00 0.65 C ATOM 1067 CD2 LEU A 72 -9.120 5.985 -0.677 1.00 0.32 C ATOM 0 H LEU A 72 -6.541 7.155 -1.597 1.00 0.15 H new ATOM 0 HA LEU A 72 -8.165 8.888 0.122 1.00 0.17 H new ATOM 0 HB2 LEU A 72 -6.547 6.358 0.452 1.00 0.19 H new ATOM 0 HB3 LEU A 72 -7.111 7.271 1.837 1.00 0.19 H new ATOM 0 HG LEU A 72 -8.516 5.322 1.253 1.00 0.26 H new ATOM 0 HD11 LEU A 72 -10.706 6.482 1.422 1.00 0.65 H new ATOM 0 HD12 LEU A 72 -9.488 7.176 2.519 1.00 0.65 H new ATOM 0 HD13 LEU A 72 -9.906 8.016 1.007 1.00 0.65 H new ATOM 0 HD21 LEU A 72 -10.070 5.452 -0.662 1.00 0.32 H new ATOM 0 HD22 LEU A 72 -9.239 6.923 -1.219 1.00 0.32 H new ATOM 0 HD23 LEU A 72 -8.368 5.372 -1.174 1.00 0.32 H new ATOM 1079 N ASN A 73 -5.996 9.440 1.743 1.00 0.18 N ATOM 1080 CA ASN A 73 -5.029 10.387 2.278 1.00 0.20 C ATOM 1081 C ASN A 73 -4.064 9.694 3.233 1.00 0.17 C ATOM 1082 O ASN A 73 -4.365 9.507 4.414 1.00 0.24 O ATOM 1083 CB ASN A 73 -5.758 11.530 2.988 1.00 0.29 C ATOM 1084 CG ASN A 73 -4.830 12.657 3.396 1.00 0.39 C ATOM 1085 OD1 ASN A 73 -4.575 13.580 2.623 1.00 1.08 O ATOM 1086 ND2 ASN A 73 -4.328 12.601 4.617 1.00 1.26 N ATOM 0 H ASN A 73 -6.582 8.989 2.446 1.00 0.18 H new ATOM 0 HA ASN A 73 -4.448 10.797 1.451 1.00 0.20 H new ATOM 0 HB2 ASN A 73 -6.533 11.924 2.331 1.00 0.29 H new ATOM 0 HB3 ASN A 73 -6.259 11.140 3.874 1.00 0.29 H new ATOM 0 HD21 ASN A 73 -3.706 13.339 4.947 1.00 1.26 H new ATOM 0 HD22 ASN A 73 -4.562 11.820 5.229 1.00 1.26 H new ATOM 1093 N LEU A 74 -2.910 9.300 2.711 1.00 0.10 N ATOM 1094 CA LEU A 74 -1.904 8.616 3.503 1.00 0.09 C ATOM 1095 C LEU A 74 -0.849 9.607 4.025 1.00 0.13 C ATOM 1096 O LEU A 74 -1.117 10.809 4.079 1.00 0.17 O ATOM 1097 CB LEU A 74 -1.289 7.482 2.679 1.00 0.07 C ATOM 1098 CG LEU A 74 -2.268 6.361 2.298 1.00 0.08 C ATOM 1099 CD1 LEU A 74 -3.037 6.687 1.019 1.00 0.41 C ATOM 1100 CD2 LEU A 74 -1.529 5.053 2.152 1.00 0.42 C ATOM 0 H LEU A 74 -2.649 9.445 1.736 1.00 0.10 H new ATOM 0 HA LEU A 74 -2.370 8.173 4.383 1.00 0.09 H new ATOM 0 HB2 LEU A 74 -0.866 7.902 1.766 1.00 0.07 H new ATOM 0 HB3 LEU A 74 -0.463 7.048 3.243 1.00 0.07 H new ATOM 0 HG LEU A 74 -2.999 6.271 3.102 1.00 0.08 H new ATOM 0 HD11 LEU A 74 -3.718 5.869 0.785 1.00 0.41 H new ATOM 0 HD12 LEU A 74 -3.608 7.605 1.162 1.00 0.41 H new ATOM 0 HD13 LEU A 74 -2.335 6.821 0.196 1.00 0.41 H new ATOM 0 HD21 LEU A 74 -2.233 4.266 1.882 1.00 0.42 H new ATOM 0 HD22 LEU A 74 -0.773 5.147 1.372 1.00 0.42 H new ATOM 0 HD23 LEU A 74 -1.047 4.800 3.096 1.00 0.42 H new ATOM 1112 N SER A 75 0.341 9.132 4.414 1.00 0.15 N ATOM 1113 CA SER A 75 1.271 9.980 5.171 1.00 0.22 C ATOM 1114 C SER A 75 2.732 9.778 4.739 1.00 0.15 C ATOM 1115 O SER A 75 3.056 8.793 4.081 1.00 0.12 O ATOM 1116 CB SER A 75 1.112 9.691 6.668 1.00 0.35 C ATOM 1117 OG SER A 75 1.923 10.544 7.459 1.00 0.98 O ATOM 0 H SER A 75 0.677 8.188 4.223 1.00 0.15 H new ATOM 0 HA SER A 75 1.023 11.021 4.962 1.00 0.22 H new ATOM 0 HB2 SER A 75 0.067 9.816 6.953 1.00 0.35 H new ATOM 0 HB3 SER A 75 1.375 8.652 6.867 1.00 0.35 H new ATOM 0 HG SER A 75 1.794 10.332 8.407 1.00 0.98 H new ATOM 1123 N SER A 76 3.611 10.706 5.124 1.00 0.21 N ATOM 1124 CA SER A 76 5.019 10.667 4.718 1.00 0.22 C ATOM 1125 C SER A 76 5.750 9.455 5.302 1.00 0.18 C ATOM 1126 O SER A 76 6.595 8.848 4.641 1.00 0.23 O ATOM 1127 CB SER A 76 5.724 11.958 5.141 1.00 0.31 C ATOM 1128 OG SER A 76 5.067 13.097 4.609 1.00 1.32 O ATOM 0 H SER A 76 3.371 11.498 5.720 1.00 0.21 H new ATOM 0 HA SER A 76 5.045 10.576 3.632 1.00 0.22 H new ATOM 0 HB2 SER A 76 5.748 12.023 6.229 1.00 0.31 H new ATOM 0 HB3 SER A 76 6.759 11.939 4.800 1.00 0.31 H new ATOM 0 HG SER A 76 5.536 13.909 4.895 1.00 1.32 H new ATOM 1134 N THR A 77 5.408 9.090 6.528 1.00 0.15 N ATOM 1135 CA THR A 77 6.032 7.952 7.188 1.00 0.13 C ATOM 1136 C THR A 77 5.069 6.782 7.207 1.00 0.10 C ATOM 1137 O THR A 77 5.114 5.926 8.077 1.00 0.11 O ATOM 1138 CB THR A 77 6.473 8.300 8.619 1.00 0.18 C ATOM 1139 OG1 THR A 77 5.416 8.978 9.311 1.00 0.25 O ATOM 1140 CG2 THR A 77 7.711 9.175 8.587 1.00 0.21 C ATOM 0 H THR A 77 4.700 9.566 7.088 1.00 0.15 H new ATOM 0 HA THR A 77 6.925 7.681 6.625 1.00 0.13 H new ATOM 0 HB THR A 77 6.706 7.375 9.146 1.00 0.18 H new ATOM 0 HG1 THR A 77 5.707 9.193 10.222 1.00 0.25 H new ATOM 0 HG21 THR A 77 8.014 9.415 9.606 1.00 0.21 H new ATOM 0 HG22 THR A 77 8.519 8.644 8.084 1.00 0.21 H new ATOM 0 HG23 THR A 77 7.492 10.096 8.048 1.00 0.21 H new ATOM 1148 N LEU A 78 4.213 6.779 6.206 1.00 0.08 N ATOM 1149 CA LEU A 78 3.158 5.789 6.031 1.00 0.06 C ATOM 1150 C LEU A 78 3.686 4.359 6.200 1.00 0.05 C ATOM 1151 O LEU A 78 3.237 3.614 7.070 1.00 0.06 O ATOM 1152 CB LEU A 78 2.579 6.010 4.628 1.00 0.06 C ATOM 1153 CG LEU A 78 1.361 5.193 4.216 1.00 0.06 C ATOM 1154 CD1 LEU A 78 1.778 3.964 3.436 1.00 0.07 C ATOM 1155 CD2 LEU A 78 0.518 4.834 5.422 1.00 0.09 C ATOM 0 H LEU A 78 4.228 7.483 5.468 1.00 0.08 H new ATOM 0 HA LEU A 78 2.389 5.910 6.793 1.00 0.06 H new ATOM 0 HB2 LEU A 78 2.319 7.065 4.537 1.00 0.06 H new ATOM 0 HB3 LEU A 78 3.372 5.814 3.906 1.00 0.06 H new ATOM 0 HG LEU A 78 0.743 5.804 3.558 1.00 0.06 H new ATOM 0 HD11 LEU A 78 0.892 3.395 3.152 1.00 0.07 H new ATOM 0 HD12 LEU A 78 2.317 4.268 2.539 1.00 0.07 H new ATOM 0 HD13 LEU A 78 2.425 3.342 4.055 1.00 0.07 H new ATOM 0 HD21 LEU A 78 -0.345 4.251 5.102 1.00 0.09 H new ATOM 0 HD22 LEU A 78 1.114 4.246 6.121 1.00 0.09 H new ATOM 0 HD23 LEU A 78 0.178 5.746 5.913 1.00 0.09 H new ATOM 1167 N ILE A 79 4.645 3.996 5.366 1.00 0.05 N ATOM 1168 CA ILE A 79 5.205 2.646 5.359 1.00 0.05 C ATOM 1169 C ILE A 79 6.219 2.419 6.475 1.00 0.06 C ATOM 1170 O ILE A 79 6.900 1.395 6.512 1.00 0.07 O ATOM 1171 CB ILE A 79 5.873 2.368 4.011 1.00 0.04 C ATOM 1172 CG1 ILE A 79 7.061 3.289 3.790 1.00 0.04 C ATOM 1173 CG2 ILE A 79 4.891 2.543 2.878 1.00 0.04 C ATOM 1174 CD1 ILE A 79 7.537 3.293 2.362 1.00 0.05 C ATOM 0 H ILE A 79 5.059 4.622 4.675 1.00 0.05 H new ATOM 0 HA ILE A 79 4.374 1.960 5.526 1.00 0.05 H new ATOM 0 HB ILE A 79 6.222 1.335 4.028 1.00 0.04 H new ATOM 0 HG12 ILE A 79 6.788 4.303 4.080 1.00 0.04 H new ATOM 0 HG13 ILE A 79 7.880 2.981 4.440 1.00 0.04 H new ATOM 0 HG21 ILE A 79 5.389 2.340 1.930 1.00 0.04 H new ATOM 0 HG22 ILE A 79 4.060 1.850 3.007 1.00 0.04 H new ATOM 0 HG23 ILE A 79 4.514 3.566 2.878 1.00 0.04 H new ATOM 0 HD11 ILE A 79 8.387 3.968 2.264 1.00 0.05 H new ATOM 0 HD12 ILE A 79 7.839 2.285 2.076 1.00 0.05 H new ATOM 0 HD13 ILE A 79 6.730 3.628 1.710 1.00 0.05 H new ATOM 1186 N PHE A 80 6.320 3.372 7.375 1.00 0.08 N ATOM 1187 CA PHE A 80 7.163 3.219 8.544 1.00 0.10 C ATOM 1188 C PHE A 80 6.284 3.301 9.776 1.00 0.12 C ATOM 1189 O PHE A 80 6.690 2.982 10.890 1.00 0.19 O ATOM 1190 CB PHE A 80 8.259 4.281 8.547 1.00 0.11 C ATOM 1191 CG PHE A 80 9.141 4.192 7.332 1.00 0.11 C ATOM 1192 CD1 PHE A 80 9.460 5.321 6.601 1.00 0.12 C ATOM 1193 CD2 PHE A 80 9.623 2.963 6.906 1.00 0.12 C ATOM 1194 CE1 PHE A 80 10.247 5.230 5.469 1.00 0.14 C ATOM 1195 CE2 PHE A 80 10.411 2.861 5.777 1.00 0.14 C ATOM 1196 CZ PHE A 80 10.723 3.997 5.055 1.00 0.14 C ATOM 0 H PHE A 80 5.828 4.264 7.321 1.00 0.08 H new ATOM 0 HA PHE A 80 7.665 2.251 8.535 1.00 0.10 H new ATOM 0 HB2 PHE A 80 7.804 5.270 8.591 1.00 0.11 H new ATOM 0 HB3 PHE A 80 8.868 4.170 9.444 1.00 0.11 H new ATOM 0 HD1 PHE A 80 9.090 6.285 6.918 1.00 0.12 H new ATOM 0 HD2 PHE A 80 9.378 2.073 7.466 1.00 0.12 H new ATOM 0 HE1 PHE A 80 10.491 6.120 4.907 1.00 0.14 H new ATOM 0 HE2 PHE A 80 10.782 1.898 5.460 1.00 0.14 H new ATOM 0 HZ PHE A 80 11.337 3.924 4.169 1.00 0.14 H new ATOM 1206 N ASP A 81 5.055 3.722 9.535 1.00 0.11 N ATOM 1207 CA ASP A 81 4.006 3.686 10.525 1.00 0.13 C ATOM 1208 C ASP A 81 3.410 2.297 10.485 1.00 0.10 C ATOM 1209 O ASP A 81 3.083 1.692 11.504 1.00 0.12 O ATOM 1210 CB ASP A 81 2.927 4.709 10.183 1.00 0.18 C ATOM 1211 CG ASP A 81 2.359 5.402 11.402 1.00 0.55 C ATOM 1212 OD1 ASP A 81 1.303 4.961 11.905 1.00 0.89 O ATOM 1213 OD2 ASP A 81 2.948 6.407 11.848 1.00 0.82 O ATOM 0 H ASP A 81 4.759 4.101 8.636 1.00 0.11 H new ATOM 0 HA ASP A 81 4.401 3.921 11.513 1.00 0.13 H new ATOM 0 HB2 ASP A 81 3.344 5.457 9.509 1.00 0.18 H new ATOM 0 HB3 ASP A 81 2.120 4.211 9.646 1.00 0.18 H new ATOM 1218 N HIS A 82 3.293 1.811 9.259 1.00 0.06 N ATOM 1219 CA HIS A 82 2.800 0.492 8.967 1.00 0.05 C ATOM 1220 C HIS A 82 3.894 -0.251 8.231 1.00 0.05 C ATOM 1221 O HIS A 82 4.181 0.038 7.071 1.00 0.05 O ATOM 1222 CB HIS A 82 1.534 0.597 8.127 1.00 0.05 C ATOM 1223 CG HIS A 82 0.566 1.578 8.703 1.00 0.07 C ATOM 1224 ND1 HIS A 82 0.398 2.895 8.449 1.00 0.10 N flip ATOM 1225 CD2 HIS A 82 -0.296 1.272 9.728 1.00 0.09 C flip ATOM 1226 CE1 HIS A 82 -0.549 3.358 9.326 1.00 0.12 C flip ATOM 1227 NE2 HIS A 82 -0.950 2.357 10.087 1.00 0.11 N flip ATOM 0 H HIS A 82 3.547 2.343 8.426 1.00 0.06 H new ATOM 0 HA HIS A 82 2.544 -0.049 9.878 1.00 0.05 H new ATOM 0 HB2 HIS A 82 1.795 0.897 7.112 1.00 0.05 H new ATOM 0 HB3 HIS A 82 1.061 -0.383 8.058 1.00 0.05 H new ATOM 0 HD2 HIS A 82 -0.418 0.294 10.170 1.00 0.09 H new ATOM 0 HE1 HIS A 82 -0.908 4.375 9.384 1.00 0.12 H new ATOM 0 HE2 HIS A 82 -1.649 2.414 10.828 1.00 0.11 H new ATOM 1236 N PRO A 83 4.516 -1.205 8.913 1.00 0.05 N ATOM 1237 CA PRO A 83 5.812 -1.766 8.520 1.00 0.06 C ATOM 1238 C PRO A 83 5.832 -2.411 7.143 1.00 0.05 C ATOM 1239 O PRO A 83 6.775 -2.217 6.378 1.00 0.06 O ATOM 1240 CB PRO A 83 6.089 -2.819 9.603 1.00 0.08 C ATOM 1241 CG PRO A 83 4.753 -3.120 10.195 1.00 0.09 C ATOM 1242 CD PRO A 83 3.988 -1.833 10.128 1.00 0.06 C ATOM 0 HA PRO A 83 6.561 -0.977 8.446 1.00 0.06 H new ATOM 0 HB2 PRO A 83 6.543 -3.714 9.177 1.00 0.08 H new ATOM 0 HB3 PRO A 83 6.779 -2.439 10.357 1.00 0.08 H new ATOM 0 HG2 PRO A 83 4.245 -3.908 9.639 1.00 0.09 H new ATOM 0 HG3 PRO A 83 4.848 -3.467 11.224 1.00 0.09 H new ATOM 0 HD2 PRO A 83 2.914 -2.004 10.061 1.00 0.06 H new ATOM 0 HD3 PRO A 83 4.158 -1.215 11.010 1.00 0.06 H new ATOM 1250 N THR A 84 4.810 -3.177 6.825 1.00 0.04 N ATOM 1251 CA THR A 84 4.824 -3.960 5.623 1.00 0.04 C ATOM 1252 C THR A 84 3.691 -3.559 4.716 1.00 0.03 C ATOM 1253 O THR A 84 2.728 -2.940 5.159 1.00 0.03 O ATOM 1254 CB THR A 84 4.712 -5.448 5.963 1.00 0.06 C ATOM 1255 OG1 THR A 84 3.472 -5.699 6.636 1.00 0.07 O ATOM 1256 CG2 THR A 84 5.867 -5.884 6.850 1.00 0.07 C ATOM 0 H THR A 84 3.963 -3.269 7.386 1.00 0.04 H new ATOM 0 HA THR A 84 5.767 -3.779 5.107 1.00 0.04 H new ATOM 0 HB THR A 84 4.748 -6.018 5.035 1.00 0.06 H new ATOM 0 HG1 THR A 84 3.531 -6.546 7.125 1.00 0.07 H new ATOM 0 HG21 THR A 84 5.769 -6.945 7.080 1.00 0.07 H new ATOM 0 HG22 THR A 84 6.810 -5.711 6.331 1.00 0.07 H new ATOM 0 HG23 THR A 84 5.852 -5.309 7.776 1.00 0.07 H new ATOM 1264 N PRO A 85 3.791 -3.899 3.427 1.00 0.04 N ATOM 1265 CA PRO A 85 2.704 -3.692 2.477 1.00 0.03 C ATOM 1266 C PRO A 85 1.452 -4.414 2.937 1.00 0.04 C ATOM 1267 O PRO A 85 0.345 -4.138 2.492 1.00 0.04 O ATOM 1268 CB PRO A 85 3.235 -4.299 1.174 1.00 0.04 C ATOM 1269 CG PRO A 85 4.713 -4.363 1.330 1.00 0.05 C ATOM 1270 CD PRO A 85 4.979 -4.497 2.799 1.00 0.04 C ATOM 0 HA PRO A 85 2.428 -2.643 2.369 1.00 0.03 H new ATOM 0 HB2 PRO A 85 2.816 -5.291 1.006 1.00 0.04 H new ATOM 0 HB3 PRO A 85 2.958 -3.686 0.316 1.00 0.04 H new ATOM 0 HG2 PRO A 85 5.125 -5.210 0.782 1.00 0.05 H new ATOM 0 HG3 PRO A 85 5.185 -3.465 0.930 1.00 0.05 H new ATOM 0 HD2 PRO A 85 5.103 -5.540 3.090 1.00 0.04 H new ATOM 0 HD3 PRO A 85 5.891 -3.975 3.090 1.00 0.04 H new ATOM 1278 N HIS A 86 1.654 -5.326 3.860 1.00 0.04 N ATOM 1279 CA HIS A 86 0.563 -6.032 4.501 1.00 0.04 C ATOM 1280 C HIS A 86 -0.113 -5.104 5.495 1.00 0.04 C ATOM 1281 O HIS A 86 -1.335 -4.981 5.520 1.00 0.06 O ATOM 1282 CB HIS A 86 1.112 -7.290 5.184 1.00 0.06 C ATOM 1283 CG HIS A 86 0.364 -7.751 6.408 1.00 0.10 C ATOM 1284 ND1 HIS A 86 0.309 -7.227 7.658 1.00 0.15 N flip ATOM 1285 CD2 HIS A 86 -0.406 -8.891 6.442 1.00 0.11 C flip ATOM 1286 CE1 HIS A 86 -0.482 -8.052 8.414 1.00 0.18 C flip ATOM 1287 NE2 HIS A 86 -0.901 -9.047 7.656 1.00 0.16 N flip ATOM 0 H HIS A 86 2.579 -5.601 4.189 1.00 0.04 H new ATOM 0 HA HIS A 86 -0.180 -6.342 3.767 1.00 0.04 H new ATOM 0 HB2 HIS A 86 1.117 -8.102 4.457 1.00 0.06 H new ATOM 0 HB3 HIS A 86 2.149 -7.106 5.463 1.00 0.06 H new ATOM 0 HD2 HIS A 86 -0.578 -9.554 5.607 1.00 0.11 H new ATOM 0 HE1 HIS A 86 -0.722 -7.911 9.457 1.00 0.18 H new ATOM 0 HE2 HIS A 86 -1.507 -9.810 7.958 1.00 0.16 H new ATOM 1296 N ALA A 87 0.712 -4.434 6.285 1.00 0.03 N ATOM 1297 CA ALA A 87 0.240 -3.521 7.318 1.00 0.03 C ATOM 1298 C ALA A 87 -0.290 -2.254 6.694 1.00 0.03 C ATOM 1299 O ALA A 87 -1.095 -1.530 7.273 1.00 0.06 O ATOM 1300 CB ALA A 87 1.367 -3.184 8.277 1.00 0.04 C ATOM 0 H ALA A 87 1.728 -4.507 6.229 1.00 0.03 H new ATOM 0 HA ALA A 87 -0.563 -4.010 7.869 1.00 0.03 H new ATOM 0 HB1 ALA A 87 1.001 -2.501 9.044 1.00 0.04 H new ATOM 0 HB2 ALA A 87 1.729 -4.098 8.748 1.00 0.04 H new ATOM 0 HB3 ALA A 87 2.182 -2.711 7.729 1.00 0.04 H new ATOM 1306 N VAL A 88 0.179 -2.001 5.501 1.00 0.02 N ATOM 1307 CA VAL A 88 -0.191 -0.817 4.773 1.00 0.03 C ATOM 1308 C VAL A 88 -1.473 -1.047 4.009 1.00 0.03 C ATOM 1309 O VAL A 88 -2.363 -0.206 4.012 1.00 0.04 O ATOM 1310 CB VAL A 88 0.923 -0.416 3.805 1.00 0.03 C ATOM 1311 CG1 VAL A 88 0.450 0.664 2.862 1.00 0.04 C ATOM 1312 CG2 VAL A 88 2.167 0.021 4.563 1.00 0.03 C ATOM 0 H VAL A 88 0.829 -2.611 5.006 1.00 0.02 H new ATOM 0 HA VAL A 88 -0.346 -0.010 5.489 1.00 0.03 H new ATOM 0 HB VAL A 88 1.187 -1.289 3.208 1.00 0.03 H new ATOM 0 HG11 VAL A 88 1.259 0.934 2.183 1.00 0.04 H new ATOM 0 HG12 VAL A 88 -0.400 0.298 2.287 1.00 0.04 H new ATOM 0 HG13 VAL A 88 0.150 1.541 3.435 1.00 0.04 H new ATOM 0 HG21 VAL A 88 2.946 0.301 3.854 1.00 0.03 H new ATOM 0 HG22 VAL A 88 1.927 0.876 5.195 1.00 0.03 H new ATOM 0 HG23 VAL A 88 2.522 -0.801 5.185 1.00 0.03 H new ATOM 1322 N ALA A 89 -1.567 -2.191 3.365 1.00 0.03 N ATOM 1323 CA ALA A 89 -2.764 -2.530 2.628 1.00 0.04 C ATOM 1324 C ALA A 89 -3.968 -2.586 3.546 1.00 0.04 C ATOM 1325 O ALA A 89 -5.028 -2.097 3.185 1.00 0.06 O ATOM 1326 CB ALA A 89 -2.603 -3.841 1.904 1.00 0.04 C ATOM 0 H ALA A 89 -0.833 -2.898 3.337 1.00 0.03 H new ATOM 0 HA ALA A 89 -2.927 -1.746 1.888 1.00 0.04 H new ATOM 0 HB1 ALA A 89 -3.518 -4.070 1.359 1.00 0.04 H new ATOM 0 HB2 ALA A 89 -1.771 -3.770 1.203 1.00 0.04 H new ATOM 0 HB3 ALA A 89 -2.403 -4.633 2.626 1.00 0.04 H new ATOM 1332 N GLU A 90 -3.810 -3.148 4.745 1.00 0.04 N ATOM 1333 CA GLU A 90 -4.922 -3.191 5.684 1.00 0.05 C ATOM 1334 C GLU A 90 -5.164 -1.795 6.234 1.00 0.05 C ATOM 1335 O GLU A 90 -6.278 -1.435 6.608 1.00 0.07 O ATOM 1336 CB GLU A 90 -4.647 -4.178 6.813 1.00 0.08 C ATOM 1337 CG GLU A 90 -3.321 -3.942 7.500 1.00 0.11 C ATOM 1338 CD GLU A 90 -3.116 -4.834 8.703 1.00 0.21 C ATOM 1339 OE1 GLU A 90 -3.296 -4.352 9.843 1.00 0.34 O ATOM 1340 OE2 GLU A 90 -2.786 -6.024 8.516 1.00 0.30 O ATOM 0 H GLU A 90 -2.944 -3.569 5.080 1.00 0.04 H new ATOM 0 HA GLU A 90 -5.816 -3.533 5.163 1.00 0.05 H new ATOM 0 HB2 GLU A 90 -5.448 -4.110 7.549 1.00 0.08 H new ATOM 0 HB3 GLU A 90 -4.667 -5.192 6.413 1.00 0.08 H new ATOM 0 HG2 GLU A 90 -2.513 -4.110 6.788 1.00 0.11 H new ATOM 0 HG3 GLU A 90 -3.259 -2.899 7.812 1.00 0.11 H new ATOM 1347 N HIS A 91 -4.101 -1.008 6.256 1.00 0.05 N ATOM 1348 CA HIS A 91 -4.192 0.385 6.617 1.00 0.05 C ATOM 1349 C HIS A 91 -5.006 1.145 5.577 1.00 0.05 C ATOM 1350 O HIS A 91 -5.576 2.197 5.862 1.00 0.06 O ATOM 1351 CB HIS A 91 -2.794 0.991 6.763 1.00 0.05 C ATOM 1352 CG HIS A 91 -2.802 2.481 6.813 1.00 0.06 C ATOM 1353 ND1 HIS A 91 -3.190 3.203 7.919 1.00 0.08 N ATOM 1354 CD2 HIS A 91 -2.498 3.382 5.860 1.00 0.07 C ATOM 1355 CE1 HIS A 91 -3.125 4.491 7.642 1.00 0.10 C ATOM 1356 NE2 HIS A 91 -2.706 4.628 6.398 1.00 0.09 N ATOM 0 H HIS A 91 -3.158 -1.321 6.024 1.00 0.05 H new ATOM 0 HA HIS A 91 -4.700 0.467 7.578 1.00 0.05 H new ATOM 0 HB2 HIS A 91 -2.331 0.606 7.672 1.00 0.05 H new ATOM 0 HB3 HIS A 91 -2.175 0.665 5.927 1.00 0.05 H new ATOM 0 HD2 HIS A 91 -2.155 3.165 4.859 1.00 0.07 H new ATOM 0 HE1 HIS A 91 -3.372 5.296 8.318 1.00 0.10 H new ATOM 0 HE2 HIS A 91 -2.560 5.515 5.915 1.00 0.09 H new ATOM 1365 N LEU A 92 -5.046 0.616 4.369 1.00 0.05 N ATOM 1366 CA LEU A 92 -5.820 1.223 3.309 1.00 0.06 C ATOM 1367 C LEU A 92 -7.299 0.942 3.506 1.00 0.08 C ATOM 1368 O LEU A 92 -8.138 1.647 2.968 1.00 0.12 O ATOM 1369 CB LEU A 92 -5.315 0.753 1.940 1.00 0.07 C ATOM 1370 CG LEU A 92 -4.231 1.651 1.327 1.00 0.07 C ATOM 1371 CD1 LEU A 92 -3.278 2.175 2.391 1.00 0.07 C ATOM 1372 CD2 LEU A 92 -3.450 0.902 0.271 1.00 0.09 C ATOM 0 H LEU A 92 -4.550 -0.234 4.099 1.00 0.05 H new ATOM 0 HA LEU A 92 -5.690 2.305 3.345 1.00 0.06 H new ATOM 0 HB2 LEU A 92 -4.920 -0.258 2.038 1.00 0.07 H new ATOM 0 HB3 LEU A 92 -6.159 0.700 1.252 1.00 0.07 H new ATOM 0 HG LEU A 92 -4.735 2.500 0.865 1.00 0.07 H new ATOM 0 HD11 LEU A 92 -2.523 2.807 1.924 1.00 0.07 H new ATOM 0 HD12 LEU A 92 -3.836 2.758 3.124 1.00 0.07 H new ATOM 0 HD13 LEU A 92 -2.791 1.336 2.889 1.00 0.07 H new ATOM 0 HD21 LEU A 92 -2.687 1.557 -0.150 1.00 0.09 H new ATOM 0 HD22 LEU A 92 -2.973 0.031 0.721 1.00 0.09 H new ATOM 0 HD23 LEU A 92 -4.126 0.577 -0.520 1.00 0.09 H new ATOM 1384 N LEU A 93 -7.597 -0.044 4.346 1.00 0.08 N ATOM 1385 CA LEU A 93 -8.979 -0.398 4.677 1.00 0.10 C ATOM 1386 C LEU A 93 -9.508 0.618 5.654 1.00 0.11 C ATOM 1387 O LEU A 93 -10.689 0.952 5.671 1.00 0.13 O ATOM 1388 CB LEU A 93 -9.073 -1.780 5.319 1.00 0.12 C ATOM 1389 CG LEU A 93 -8.933 -2.989 4.393 1.00 0.13 C ATOM 1390 CD1 LEU A 93 -7.855 -2.769 3.351 1.00 0.44 C ATOM 1391 CD2 LEU A 93 -8.603 -4.212 5.221 1.00 0.42 C ATOM 0 H LEU A 93 -6.896 -0.618 4.815 1.00 0.08 H new ATOM 0 HA LEU A 93 -9.559 -0.410 3.755 1.00 0.10 H new ATOM 0 HB2 LEU A 93 -8.301 -1.850 6.086 1.00 0.12 H new ATOM 0 HB3 LEU A 93 -10.035 -1.852 5.827 1.00 0.12 H new ATOM 0 HG LEU A 93 -9.878 -3.133 3.869 1.00 0.13 H new ATOM 0 HD11 LEU A 93 -7.783 -3.648 2.711 1.00 0.44 H new ATOM 0 HD12 LEU A 93 -8.107 -1.898 2.745 1.00 0.44 H new ATOM 0 HD13 LEU A 93 -6.899 -2.602 3.847 1.00 0.44 H new ATOM 0 HD21 LEU A 93 -8.502 -5.078 4.567 1.00 0.42 H new ATOM 0 HD22 LEU A 93 -7.666 -4.049 5.754 1.00 0.42 H new ATOM 0 HD23 LEU A 93 -9.403 -4.392 5.939 1.00 0.42 H new ATOM 1403 N GLU A 94 -8.583 1.108 6.456 1.00 0.11 N ATOM 1404 CA GLU A 94 -8.847 2.139 7.441 1.00 0.13 C ATOM 1405 C GLU A 94 -9.414 3.382 6.767 1.00 0.14 C ATOM 1406 O GLU A 94 -10.137 4.168 7.375 1.00 0.17 O ATOM 1407 CB GLU A 94 -7.533 2.483 8.129 1.00 0.15 C ATOM 1408 CG GLU A 94 -6.973 1.368 8.997 1.00 0.26 C ATOM 1409 CD GLU A 94 -7.822 1.088 10.216 1.00 0.44 C ATOM 1410 OE1 GLU A 94 -8.650 0.156 10.167 1.00 0.59 O ATOM 1411 OE2 GLU A 94 -7.648 1.787 11.235 1.00 0.64 O ATOM 0 H GLU A 94 -7.612 0.796 6.441 1.00 0.11 H new ATOM 0 HA GLU A 94 -9.576 1.780 8.167 1.00 0.13 H new ATOM 0 HB2 GLU A 94 -6.795 2.742 7.370 1.00 0.15 H new ATOM 0 HB3 GLU A 94 -7.680 3.369 8.746 1.00 0.15 H new ATOM 0 HG2 GLU A 94 -6.889 0.459 8.402 1.00 0.26 H new ATOM 0 HG3 GLU A 94 -5.965 1.634 9.316 1.00 0.26 H new ATOM 1418 N GLN A 95 -9.055 3.547 5.504 1.00 0.12 N ATOM 1419 CA GLN A 95 -9.455 4.695 4.725 1.00 0.14 C ATOM 1420 C GLN A 95 -10.809 4.453 4.064 1.00 0.15 C ATOM 1421 O GLN A 95 -11.544 5.389 3.747 1.00 0.16 O ATOM 1422 CB GLN A 95 -8.398 4.910 3.652 1.00 0.13 C ATOM 1423 CG GLN A 95 -6.988 4.636 4.137 1.00 0.11 C ATOM 1424 CD GLN A 95 -6.477 5.693 5.081 1.00 0.14 C ATOM 1425 OE1 GLN A 95 -6.812 6.871 4.968 1.00 0.18 O ATOM 1426 NE2 GLN A 95 -5.683 5.266 6.038 1.00 0.13 N ATOM 0 H GLN A 95 -8.475 2.882 4.993 1.00 0.12 H new ATOM 0 HA GLN A 95 -9.546 5.569 5.370 1.00 0.14 H new ATOM 0 HB2 GLN A 95 -8.615 4.262 2.803 1.00 0.13 H new ATOM 0 HB3 GLN A 95 -8.458 5.937 3.293 1.00 0.13 H new ATOM 0 HG2 GLN A 95 -6.963 3.667 4.636 1.00 0.11 H new ATOM 0 HG3 GLN A 95 -6.320 4.570 3.278 1.00 0.11 H new ATOM 0 HE21 GLN A 95 -5.433 4.278 6.091 1.00 0.13 H new ATOM 0 HE22 GLN A 95 -5.317 5.922 6.728 1.00 0.13 H new ATOM 1435 N ILE A 96 -11.124 3.180 3.882 1.00 0.16 N ATOM 1436 CA ILE A 96 -12.260 2.753 3.088 1.00 0.19 C ATOM 1437 C ILE A 96 -13.589 3.036 3.782 1.00 0.24 C ATOM 1438 O ILE A 96 -13.725 2.877 4.994 1.00 0.25 O ATOM 1439 CB ILE A 96 -12.095 1.256 2.781 1.00 0.17 C ATOM 1440 CG1 ILE A 96 -10.754 1.061 2.105 1.00 0.15 C ATOM 1441 CG2 ILE A 96 -13.203 0.703 1.914 1.00 0.19 C ATOM 1442 CD1 ILE A 96 -10.670 1.658 0.714 1.00 0.19 C ATOM 0 H ILE A 96 -10.592 2.409 4.286 1.00 0.16 H new ATOM 0 HA ILE A 96 -12.283 3.324 2.160 1.00 0.19 H new ATOM 0 HB ILE A 96 -12.147 0.707 3.721 1.00 0.17 H new ATOM 0 HG12 ILE A 96 -9.977 1.506 2.727 1.00 0.15 H new ATOM 0 HG13 ILE A 96 -10.541 -0.006 2.044 1.00 0.15 H new ATOM 0 HG21 ILE A 96 -13.029 -0.358 1.733 1.00 0.19 H new ATOM 0 HG22 ILE A 96 -14.160 0.833 2.420 1.00 0.19 H new ATOM 0 HG23 ILE A 96 -13.221 1.235 0.963 1.00 0.19 H new ATOM 0 HD11 ILE A 96 -9.679 1.476 0.299 1.00 0.19 H new ATOM 0 HD12 ILE A 96 -11.422 1.196 0.074 1.00 0.19 H new ATOM 0 HD13 ILE A 96 -10.849 2.732 0.768 1.00 0.19 H new ATOM 1454 N PRO A 97 -14.578 3.467 2.992 1.00 0.27 N ATOM 1455 CA PRO A 97 -15.880 3.930 3.485 1.00 0.33 C ATOM 1456 C PRO A 97 -16.822 2.805 3.926 1.00 0.35 C ATOM 1457 O PRO A 97 -17.700 2.382 3.169 1.00 0.36 O ATOM 1458 CB PRO A 97 -16.449 4.645 2.264 1.00 0.36 C ATOM 1459 CG PRO A 97 -15.889 3.886 1.122 1.00 0.33 C ATOM 1460 CD PRO A 97 -14.494 3.542 1.527 1.00 0.28 C ATOM 0 HA PRO A 97 -15.774 4.543 4.380 1.00 0.33 H new ATOM 0 HB2 PRO A 97 -17.539 4.627 2.261 1.00 0.36 H new ATOM 0 HB3 PRO A 97 -16.147 5.692 2.236 1.00 0.36 H new ATOM 0 HG2 PRO A 97 -16.474 2.988 0.921 1.00 0.33 H new ATOM 0 HG3 PRO A 97 -15.898 4.483 0.210 1.00 0.33 H new ATOM 0 HD2 PRO A 97 -14.171 2.596 1.093 1.00 0.28 H new ATOM 0 HD3 PRO A 97 -13.782 4.301 1.203 1.00 0.28 H new ATOM 1468 N GLY A 98 -16.638 2.324 5.146 1.00 0.36 N ATOM 1469 CA GLY A 98 -17.557 1.351 5.721 1.00 0.39 C ATOM 1470 C GLY A 98 -17.322 -0.068 5.235 1.00 0.38 C ATOM 1471 O GLY A 98 -17.111 -0.977 6.038 1.00 0.42 O ATOM 0 H GLY A 98 -15.864 2.589 5.756 1.00 0.36 H new ATOM 0 HA2 GLY A 98 -17.465 1.374 6.807 1.00 0.39 H new ATOM 0 HA3 GLY A 98 -18.579 1.644 5.482 1.00 0.39 H new ATOM 1475 N ILE A 99 -17.372 -0.249 3.920 1.00 0.34 N ATOM 1476 CA ILE A 99 -17.151 -1.552 3.291 1.00 0.34 C ATOM 1477 C ILE A 99 -15.853 -2.195 3.760 1.00 0.37 C ATOM 1478 O ILE A 99 -15.794 -3.403 3.983 1.00 0.59 O ATOM 1479 CB ILE A 99 -17.102 -1.430 1.756 1.00 0.32 C ATOM 1480 CG1 ILE A 99 -16.578 -0.050 1.363 1.00 0.39 C ATOM 1481 CG2 ILE A 99 -18.473 -1.684 1.153 1.00 0.34 C ATOM 1482 CD1 ILE A 99 -15.789 -0.032 0.077 1.00 0.29 C ATOM 0 H ILE A 99 -17.567 0.502 3.257 1.00 0.34 H new ATOM 0 HA ILE A 99 -17.992 -2.179 3.587 1.00 0.34 H new ATOM 0 HB ILE A 99 -16.422 -2.186 1.363 1.00 0.32 H new ATOM 0 HG12 ILE A 99 -17.422 0.633 1.268 1.00 0.39 H new ATOM 0 HG13 ILE A 99 -15.949 0.330 2.168 1.00 0.39 H new ATOM 0 HG21 ILE A 99 -18.416 -1.593 0.068 1.00 0.34 H new ATOM 0 HG22 ILE A 99 -18.806 -2.688 1.416 1.00 0.34 H new ATOM 0 HG23 ILE A 99 -19.182 -0.953 1.542 1.00 0.34 H new ATOM 0 HD11 ILE A 99 -15.454 0.984 -0.130 1.00 0.29 H new ATOM 0 HD12 ILE A 99 -14.923 -0.688 0.172 1.00 0.29 H new ATOM 0 HD13 ILE A 99 -16.419 -0.380 -0.741 1.00 0.29 H new ATOM 1494 N GLY A 100 -14.820 -1.386 3.908 1.00 0.26 N ATOM 1495 CA GLY A 100 -13.538 -1.895 4.318 1.00 0.28 C ATOM 1496 C GLY A 100 -13.254 -1.567 5.761 1.00 0.56 C ATOM 1497 O GLY A 100 -13.699 -0.497 6.221 1.00 1.33 O ATOM 1498 OXT GLY A 100 -12.622 -2.388 6.454 1.00 1.31 O ATOM 0 H GLY A 100 -14.850 -0.379 3.750 1.00 0.26 H new ATOM 0 HA2 GLY A 100 -13.511 -2.975 4.177 1.00 0.28 H new ATOM 0 HA3 GLY A 100 -12.757 -1.471 3.686 1.00 0.28 H new TER 1502 GLY A 100