USER MOD reduce.3.24.130724 H: found=0, std=0, add=480, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 480 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 13 ASN : amide:sc= -1.44 K(o=-0.89,f=-1.8) USER MOD Set 1.2: A 18 LYS NZ :NH3+ -140:sc= 0.556 (180deg=-0.413) USER MOD Single : A 1 LEU N :NH3+ -133:sc= -1.37 (180deg=-4.2!) USER MOD Single : A 2 THR OG1 : rot -57:sc= 0.324 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -19:sc= 0.468 USER MOD Single : A 8 TYR OH : rot -155:sc= 0.0393 USER MOD Single : A 9 LYS NZ :NH3+ -147:sc= -0.0286 (180deg=-2.23!) USER MOD Single : A 15 LYS NZ :NH3+ 163:sc= -0.0539 (180deg=-0.316) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -140:sc= -0.363 USER MOD Single : A 30 THR OG1 : rot -120:sc= 0.218 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ -175:sc= 1.22 (180deg=1.12) USER MOD Single : A 37 GLN : amide:sc= -4.91! K(o=-4.9!,f=-2.2) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 42 ASN : amide:sc= -0.234 K(o=-0.23,f=-1.8!) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.0606 USER MOD Single : A 50 TYR OH : rot 30:sc= -0.525 USER MOD Single : A 54 THR OG1 : rot -47:sc= 0.99 USER MOD Single : A 55 LYS NZ :NH3+ -165:sc= -0.022 (180deg=-0.336) USER MOD Single : A 56 THR OG1 : rot 51:sc= 0.863 USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.23 USER MOD Single : A 60 THR OG1 : rot 133:sc= 0.31 USER MOD Single : A 62 LYS NZ :NH3+ -165:sc= -0.0411 (180deg=-0.34) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 5.401 0.610 4.763 1.00 1.38 N ATOM 2 CA LEU A 1 4.282 0.866 3.810 1.00 1.40 C ATOM 3 C LEU A 1 4.461 2.231 3.132 1.00 1.16 C ATOM 4 O LEU A 1 3.927 3.235 3.565 1.00 1.10 O ATOM 5 CB LEU A 1 2.908 0.841 4.544 1.00 1.53 C ATOM 6 CG LEU A 1 2.463 -0.617 4.865 1.00 1.90 C ATOM 7 CD1 LEU A 1 3.307 -1.250 5.991 1.00 1.86 C ATOM 8 CD2 LEU A 1 0.979 -0.624 5.267 1.00 2.25 C ATOM 0 H1 LEU A 1 5.769 -0.352 4.616 1.00 1.38 H new ATOM 0 H2 LEU A 1 6.161 1.300 4.599 1.00 1.38 H new ATOM 0 H3 LEU A 1 5.054 0.702 5.739 1.00 1.38 H new ATOM 0 HA LEU A 1 4.299 0.077 3.059 1.00 1.40 H new ATOM 0 HB2 LEU A 1 2.977 1.414 5.469 1.00 1.53 H new ATOM 0 HB3 LEU A 1 2.154 1.325 3.924 1.00 1.53 H new ATOM 0 HG LEU A 1 2.615 -1.214 3.966 1.00 1.90 H new ATOM 0 HD11 LEU A 1 2.959 -2.266 6.179 1.00 1.86 H new ATOM 0 HD12 LEU A 1 4.354 -1.275 5.691 1.00 1.86 H new ATOM 0 HD13 LEU A 1 3.204 -0.657 6.900 1.00 1.86 H new ATOM 0 HD21 LEU A 1 0.668 -1.644 5.492 1.00 2.25 H new ATOM 0 HD22 LEU A 1 0.838 0.001 6.149 1.00 2.25 H new ATOM 0 HD23 LEU A 1 0.378 -0.234 4.446 1.00 2.25 H new ATOM 22 N THR A 2 5.232 2.201 2.076 1.00 1.17 N ATOM 23 CA THR A 2 5.535 3.420 1.268 1.00 1.08 C ATOM 24 C THR A 2 5.091 3.153 -0.198 1.00 1.01 C ATOM 25 O THR A 2 5.911 3.073 -1.093 1.00 1.17 O ATOM 26 CB THR A 2 7.075 3.691 1.416 1.00 1.33 C ATOM 27 OG1 THR A 2 7.367 4.739 0.500 1.00 1.43 O ATOM 28 CG2 THR A 2 7.966 2.495 0.990 1.00 1.57 C ATOM 0 H THR A 2 5.679 1.352 1.729 1.00 1.17 H new ATOM 0 HA THR A 2 4.999 4.308 1.603 1.00 1.08 H new ATOM 0 HB THR A 2 7.283 3.905 2.464 1.00 1.33 H new ATOM 0 HG1 THR A 2 7.096 4.470 -0.402 1.00 1.43 H new ATOM 0 HG21 THR A 2 9.016 2.759 1.121 1.00 1.57 H new ATOM 0 HG22 THR A 2 7.730 1.628 1.607 1.00 1.57 H new ATOM 0 HG23 THR A 2 7.779 2.257 -0.057 1.00 1.57 H new ATOM 36 N PRO A 3 3.796 3.023 -0.413 1.00 0.87 N ATOM 37 CA PRO A 3 3.224 2.754 -1.765 1.00 0.82 C ATOM 38 C PRO A 3 3.632 3.759 -2.856 1.00 0.78 C ATOM 39 O PRO A 3 4.352 3.403 -3.768 1.00 1.04 O ATOM 40 CB PRO A 3 1.702 2.702 -1.511 1.00 0.79 C ATOM 41 CG PRO A 3 1.523 3.578 -0.249 1.00 0.82 C ATOM 42 CD PRO A 3 2.717 3.145 0.612 1.00 0.91 C ATOM 0 HA PRO A 3 3.615 1.827 -2.184 1.00 0.82 H new ATOM 0 HB2 PRO A 3 1.139 3.096 -2.357 1.00 0.79 H new ATOM 0 HB3 PRO A 3 1.356 1.682 -1.345 1.00 0.79 H new ATOM 0 HG2 PRO A 3 1.554 4.642 -0.483 1.00 0.82 H new ATOM 0 HG3 PRO A 3 0.572 3.388 0.248 1.00 0.82 H new ATOM 0 HD2 PRO A 3 2.960 3.883 1.377 1.00 0.91 H new ATOM 0 HD3 PRO A 3 2.531 2.202 1.126 1.00 0.91 H new ATOM 50 N ALA A 4 3.161 4.977 -2.729 1.00 0.61 N ATOM 51 CA ALA A 4 3.487 6.040 -3.733 1.00 0.72 C ATOM 52 C ALA A 4 3.992 7.336 -3.084 1.00 0.66 C ATOM 53 O ALA A 4 4.022 7.471 -1.876 1.00 0.70 O ATOM 54 CB ALA A 4 2.219 6.329 -4.549 1.00 0.84 C ATOM 0 H ALA A 4 2.559 5.283 -1.965 1.00 0.61 H new ATOM 0 HA ALA A 4 4.294 5.675 -4.368 1.00 0.72 H new ATOM 0 HB1 ALA A 4 2.430 7.101 -5.289 1.00 0.84 H new ATOM 0 HB2 ALA A 4 1.897 5.419 -5.056 1.00 0.84 H new ATOM 0 HB3 ALA A 4 1.428 6.672 -3.882 1.00 0.84 H new ATOM 60 N VAL A 5 4.372 8.244 -3.948 1.00 0.79 N ATOM 61 CA VAL A 5 4.894 9.580 -3.538 1.00 0.79 C ATOM 62 C VAL A 5 3.910 10.580 -4.157 1.00 0.71 C ATOM 63 O VAL A 5 3.741 10.613 -5.361 1.00 0.93 O ATOM 64 CB VAL A 5 6.321 9.770 -4.111 1.00 1.04 C ATOM 65 CG1 VAL A 5 6.888 11.136 -3.666 1.00 1.24 C ATOM 66 CG2 VAL A 5 7.247 8.654 -3.579 1.00 1.26 C ATOM 0 H VAL A 5 4.339 8.106 -4.958 1.00 0.79 H new ATOM 0 HA VAL A 5 4.967 9.705 -2.458 1.00 0.79 H new ATOM 0 HB VAL A 5 6.271 9.727 -5.199 1.00 1.04 H new ATOM 0 HG11 VAL A 5 7.891 11.263 -4.072 1.00 1.24 H new ATOM 0 HG12 VAL A 5 6.244 11.935 -4.034 1.00 1.24 H new ATOM 0 HG13 VAL A 5 6.930 11.176 -2.578 1.00 1.24 H new ATOM 0 HG21 VAL A 5 8.250 8.790 -3.983 1.00 1.26 H new ATOM 0 HG22 VAL A 5 7.285 8.701 -2.491 1.00 1.26 H new ATOM 0 HG23 VAL A 5 6.860 7.683 -3.887 1.00 1.26 H new ATOM 76 N THR A 6 3.289 11.364 -3.313 1.00 0.50 N ATOM 77 CA THR A 6 2.295 12.378 -3.782 1.00 0.52 C ATOM 78 C THR A 6 2.590 13.721 -3.115 1.00 0.38 C ATOM 79 O THR A 6 3.330 13.788 -2.154 1.00 0.40 O ATOM 80 CB THR A 6 0.877 11.880 -3.405 1.00 0.63 C ATOM 81 OG1 THR A 6 0.737 10.595 -4.000 1.00 0.80 O ATOM 82 CG2 THR A 6 -0.251 12.694 -4.073 1.00 0.90 C ATOM 0 H THR A 6 3.431 11.344 -2.303 1.00 0.50 H new ATOM 0 HA THR A 6 2.357 12.509 -4.862 1.00 0.52 H new ATOM 0 HB THR A 6 0.792 11.934 -2.320 1.00 0.63 H new ATOM 0 HG1 THR A 6 -0.148 10.232 -3.789 1.00 0.80 H new ATOM 0 HG21 THR A 6 -1.218 12.294 -3.768 1.00 0.90 H new ATOM 0 HG22 THR A 6 -0.177 13.738 -3.767 1.00 0.90 H new ATOM 0 HG23 THR A 6 -0.156 12.626 -5.157 1.00 0.90 H new ATOM 90 N THR A 7 1.988 14.756 -3.641 1.00 0.36 N ATOM 91 CA THR A 7 2.194 16.122 -3.078 1.00 0.27 C ATOM 92 C THR A 7 0.907 16.493 -2.334 1.00 0.24 C ATOM 93 O THR A 7 -0.180 16.206 -2.797 1.00 0.39 O ATOM 94 CB THR A 7 2.448 17.103 -4.231 1.00 0.41 C ATOM 95 OG1 THR A 7 3.612 16.631 -4.898 1.00 0.60 O ATOM 96 CG2 THR A 7 2.869 18.487 -3.708 1.00 0.38 C ATOM 0 H THR A 7 1.358 14.712 -4.442 1.00 0.36 H new ATOM 0 HA THR A 7 3.048 16.158 -2.402 1.00 0.27 H new ATOM 0 HB THR A 7 1.545 17.172 -4.837 1.00 0.41 H new ATOM 0 HG1 THR A 7 4.103 16.022 -4.308 1.00 0.60 H new ATOM 0 HG21 THR A 7 3.041 19.157 -4.550 1.00 0.38 H new ATOM 0 HG22 THR A 7 2.079 18.893 -3.076 1.00 0.38 H new ATOM 0 HG23 THR A 7 3.786 18.393 -3.126 1.00 0.38 H new ATOM 104 N TYR A 8 1.083 17.124 -1.201 1.00 0.25 N ATOM 105 CA TYR A 8 -0.081 17.548 -0.368 1.00 0.30 C ATOM 106 C TYR A 8 0.096 19.031 -0.088 1.00 0.31 C ATOM 107 O TYR A 8 1.163 19.579 -0.286 1.00 0.38 O ATOM 108 CB TYR A 8 -0.076 16.748 0.916 1.00 0.36 C ATOM 109 CG TYR A 8 -1.500 16.487 1.429 1.00 0.40 C ATOM 110 CD1 TYR A 8 -2.192 15.411 0.900 1.00 0.68 C ATOM 111 CD2 TYR A 8 -2.111 17.271 2.389 1.00 0.30 C ATOM 112 CE1 TYR A 8 -3.469 15.121 1.318 1.00 0.80 C ATOM 113 CE2 TYR A 8 -3.396 16.976 2.808 1.00 0.35 C ATOM 114 CZ TYR A 8 -4.082 15.899 2.274 1.00 0.61 C ATOM 115 OH TYR A 8 -5.368 15.578 2.664 1.00 0.76 O ATOM 0 H TYR A 8 1.995 17.366 -0.814 1.00 0.25 H new ATOM 0 HA TYR A 8 -1.033 17.375 -0.871 1.00 0.30 H new ATOM 0 HB2 TYR A 8 0.431 15.797 0.750 1.00 0.36 H new ATOM 0 HB3 TYR A 8 0.492 17.284 1.676 1.00 0.36 H new ATOM 0 HD1 TYR A 8 -1.723 14.792 0.150 1.00 0.68 H new ATOM 0 HD2 TYR A 8 -1.585 18.114 2.812 1.00 0.30 H new ATOM 0 HE1 TYR A 8 -3.994 14.278 0.894 1.00 0.80 H new ATOM 0 HE2 TYR A 8 -3.868 17.592 3.559 1.00 0.35 H new ATOM 0 HH TYR A 8 -5.816 16.380 3.007 1.00 0.76 H new ATOM 125 N LYS A 9 -0.962 19.626 0.386 1.00 0.31 N ATOM 126 CA LYS A 9 -0.923 21.097 0.695 1.00 0.33 C ATOM 127 C LYS A 9 -1.259 21.385 2.163 1.00 0.28 C ATOM 128 O LYS A 9 -1.970 20.630 2.791 1.00 0.32 O ATOM 129 CB LYS A 9 -1.944 21.817 -0.218 1.00 0.43 C ATOM 130 CG LYS A 9 -1.739 23.353 -0.171 1.00 0.55 C ATOM 131 CD LYS A 9 -3.018 24.087 -0.558 1.00 0.76 C ATOM 132 CE LYS A 9 -2.719 25.598 -0.528 1.00 0.85 C ATOM 133 NZ LYS A 9 -3.961 26.365 -0.812 1.00 1.51 N ATOM 0 H LYS A 9 -1.853 19.166 0.575 1.00 0.31 H new ATOM 0 HA LYS A 9 0.089 21.460 0.514 1.00 0.33 H new ATOM 0 HB2 LYS A 9 -1.835 21.462 -1.243 1.00 0.43 H new ATOM 0 HB3 LYS A 9 -2.958 21.571 0.098 1.00 0.43 H new ATOM 0 HG2 LYS A 9 -1.433 23.652 0.831 1.00 0.55 H new ATOM 0 HG3 LYS A 9 -0.933 23.637 -0.848 1.00 0.55 H new ATOM 0 HD2 LYS A 9 -3.348 23.782 -1.551 1.00 0.76 H new ATOM 0 HD3 LYS A 9 -3.823 23.843 0.135 1.00 0.76 H new ATOM 0 HE2 LYS A 9 -2.322 25.880 0.447 1.00 0.85 H new ATOM 0 HE3 LYS A 9 -1.954 25.841 -1.266 1.00 0.85 H new ATOM 0 HZ1 LYS A 9 -3.721 27.236 -1.326 1.00 1.51 H new ATOM 0 HZ2 LYS A 9 -4.602 25.786 -1.392 1.00 1.51 H new ATOM 0 HZ3 LYS A 9 -4.430 26.610 0.083 1.00 1.51 H new ATOM 147 N LEU A 10 -0.712 22.473 2.648 1.00 0.26 N ATOM 148 CA LEU A 10 -0.929 22.931 4.057 1.00 0.25 C ATOM 149 C LEU A 10 -1.205 24.445 4.139 1.00 0.25 C ATOM 150 O LEU A 10 -0.542 25.215 3.476 1.00 0.39 O ATOM 151 CB LEU A 10 0.334 22.612 4.882 1.00 0.25 C ATOM 152 CG LEU A 10 0.422 23.401 6.228 1.00 0.27 C ATOM 153 CD1 LEU A 10 -0.672 22.941 7.194 1.00 0.34 C ATOM 154 CD2 LEU A 10 1.812 23.206 6.849 1.00 0.30 C ATOM 0 H LEU A 10 -0.102 23.084 2.105 1.00 0.26 H new ATOM 0 HA LEU A 10 -1.802 22.409 4.449 1.00 0.25 H new ATOM 0 HB2 LEU A 10 0.357 21.543 5.096 1.00 0.25 H new ATOM 0 HB3 LEU A 10 1.216 22.836 4.281 1.00 0.25 H new ATOM 0 HG LEU A 10 0.269 24.462 6.029 1.00 0.27 H new ATOM 0 HD11 LEU A 10 -0.594 23.502 8.125 1.00 0.34 H new ATOM 0 HD12 LEU A 10 -1.650 23.116 6.746 1.00 0.34 H new ATOM 0 HD13 LEU A 10 -0.552 21.877 7.400 1.00 0.34 H new ATOM 0 HD21 LEU A 10 1.872 23.757 7.788 1.00 0.30 H new ATOM 0 HD22 LEU A 10 1.980 22.146 7.039 1.00 0.30 H new ATOM 0 HD23 LEU A 10 2.573 23.576 6.162 1.00 0.30 H new ATOM 166 N VAL A 11 -2.161 24.813 4.955 1.00 0.23 N ATOM 167 CA VAL A 11 -2.525 26.251 5.152 1.00 0.24 C ATOM 168 C VAL A 11 -2.207 26.504 6.634 1.00 0.24 C ATOM 169 O VAL A 11 -2.357 25.638 7.475 1.00 0.31 O ATOM 170 CB VAL A 11 -4.023 26.493 4.929 1.00 0.28 C ATOM 171 CG1 VAL A 11 -4.328 28.010 4.960 1.00 0.47 C ATOM 172 CG2 VAL A 11 -4.447 25.939 3.560 1.00 0.57 C ATOM 0 H VAL A 11 -2.718 24.160 5.507 1.00 0.23 H new ATOM 0 HA VAL A 11 -1.992 26.898 4.456 1.00 0.24 H new ATOM 0 HB VAL A 11 -4.574 25.988 5.722 1.00 0.28 H new ATOM 0 HG11 VAL A 11 -5.394 28.170 4.801 1.00 0.47 H new ATOM 0 HG12 VAL A 11 -4.040 28.419 5.928 1.00 0.47 H new ATOM 0 HG13 VAL A 11 -3.764 28.511 4.173 1.00 0.47 H new ATOM 0 HG21 VAL A 11 -5.512 26.115 3.410 1.00 0.57 H new ATOM 0 HG22 VAL A 11 -3.882 26.440 2.774 1.00 0.57 H new ATOM 0 HG23 VAL A 11 -4.248 24.868 3.523 1.00 0.57 H new ATOM 182 N ILE A 12 -1.788 27.703 6.903 1.00 0.19 N ATOM 183 CA ILE A 12 -1.428 28.115 8.300 1.00 0.22 C ATOM 184 C ILE A 12 -2.392 29.248 8.711 1.00 0.25 C ATOM 185 O ILE A 12 -2.442 30.238 8.008 1.00 0.37 O ATOM 186 CB ILE A 12 0.019 28.686 8.342 1.00 0.26 C ATOM 187 CG1 ILE A 12 1.068 27.828 7.572 1.00 0.32 C ATOM 188 CG2 ILE A 12 0.464 28.921 9.808 1.00 0.40 C ATOM 189 CD1 ILE A 12 1.249 26.431 8.162 1.00 0.39 C ATOM 0 H ILE A 12 -1.674 28.437 6.204 1.00 0.19 H new ATOM 0 HA ILE A 12 -1.496 27.254 8.965 1.00 0.22 H new ATOM 0 HB ILE A 12 -0.019 29.639 7.814 1.00 0.26 H new ATOM 0 HG12 ILE A 12 0.761 27.739 6.530 1.00 0.32 H new ATOM 0 HG13 ILE A 12 2.027 28.346 7.579 1.00 0.32 H new ATOM 0 HG21 ILE A 12 1.478 29.320 9.821 1.00 0.40 H new ATOM 0 HG22 ILE A 12 -0.212 29.631 10.284 1.00 0.40 H new ATOM 0 HG23 ILE A 12 0.439 27.977 10.352 1.00 0.40 H new ATOM 0 HD11 ILE A 12 1.992 25.884 7.581 1.00 0.39 H new ATOM 0 HD12 ILE A 12 1.585 26.513 9.196 1.00 0.39 H new ATOM 0 HD13 ILE A 12 0.299 25.897 8.131 1.00 0.39 H new ATOM 201 N ASN A 13 -3.112 29.087 9.793 1.00 0.31 N ATOM 202 CA ASN A 13 -4.067 30.136 10.269 1.00 0.36 C ATOM 203 C ASN A 13 -3.881 30.232 11.794 1.00 0.40 C ATOM 204 O ASN A 13 -4.814 30.053 12.555 1.00 0.44 O ATOM 205 CB ASN A 13 -5.499 29.682 9.868 1.00 0.41 C ATOM 206 CG ASN A 13 -6.575 30.720 10.239 1.00 0.49 C ATOM 207 OD1 ASN A 13 -7.744 30.524 9.978 1.00 0.58 O ATOM 208 ND2 ASN A 13 -6.248 31.831 10.840 1.00 0.56 N ATOM 0 H ASN A 13 -3.077 28.253 10.380 1.00 0.31 H new ATOM 0 HA ASN A 13 -3.896 31.119 9.831 1.00 0.36 H new ATOM 0 HB2 ASN A 13 -5.531 29.499 8.794 1.00 0.41 H new ATOM 0 HB3 ASN A 13 -5.727 28.736 10.359 1.00 0.41 H new ATOM 0 HD21 ASN A 13 -6.968 32.512 11.080 1.00 0.56 H new ATOM 0 HD22 ASN A 13 -5.272 32.018 11.070 1.00 0.56 H new ATOM 215 N GLY A 14 -2.667 30.517 12.196 1.00 0.44 N ATOM 216 CA GLY A 14 -2.361 30.630 13.662 1.00 0.48 C ATOM 217 C GLY A 14 -1.731 31.942 14.144 1.00 0.49 C ATOM 218 O GLY A 14 -1.198 31.957 15.238 1.00 0.60 O ATOM 0 H GLY A 14 -1.873 30.677 11.576 1.00 0.44 H new ATOM 0 HA2 GLY A 14 -3.288 30.477 14.214 1.00 0.48 H new ATOM 0 HA3 GLY A 14 -1.691 29.814 13.932 1.00 0.48 H new ATOM 222 N LYS A 15 -1.788 32.995 13.361 1.00 0.50 N ATOM 223 CA LYS A 15 -1.183 34.295 13.809 1.00 0.54 C ATOM 224 C LYS A 15 -2.215 35.436 13.701 1.00 0.65 C ATOM 225 O LYS A 15 -2.862 35.766 14.677 1.00 0.74 O ATOM 226 CB LYS A 15 0.065 34.592 12.926 1.00 0.58 C ATOM 227 CG LYS A 15 1.130 33.481 13.122 1.00 0.61 C ATOM 228 CD LYS A 15 2.396 33.762 12.268 1.00 0.73 C ATOM 229 CE LYS A 15 3.149 35.018 12.757 1.00 0.92 C ATOM 230 NZ LYS A 15 3.615 34.830 14.163 1.00 1.06 N ATOM 0 H LYS A 15 -2.223 33.013 12.439 1.00 0.50 H new ATOM 0 HA LYS A 15 -0.881 34.222 14.854 1.00 0.54 H new ATOM 0 HB2 LYS A 15 -0.226 34.647 11.877 1.00 0.58 H new ATOM 0 HB3 LYS A 15 0.486 35.562 13.191 1.00 0.58 H new ATOM 0 HG2 LYS A 15 1.405 33.418 14.175 1.00 0.61 H new ATOM 0 HG3 LYS A 15 0.708 32.515 12.845 1.00 0.61 H new ATOM 0 HD2 LYS A 15 3.062 32.900 12.310 1.00 0.73 H new ATOM 0 HD3 LYS A 15 2.109 33.893 11.225 1.00 0.73 H new ATOM 0 HE2 LYS A 15 4.002 35.214 12.107 1.00 0.92 H new ATOM 0 HE3 LYS A 15 2.495 35.888 12.697 1.00 0.92 H new ATOM 0 HZ1 LYS A 15 4.349 35.533 14.382 1.00 1.06 H new ATOM 0 HZ2 LYS A 15 2.813 34.952 14.814 1.00 1.06 H new ATOM 0 HZ3 LYS A 15 4.008 33.874 14.273 1.00 1.06 H new ATOM 244 N THR A 16 -2.331 36.001 12.526 1.00 0.69 N ATOM 245 CA THR A 16 -3.294 37.121 12.264 1.00 0.80 C ATOM 246 C THR A 16 -3.956 36.871 10.903 1.00 0.71 C ATOM 247 O THR A 16 -5.162 36.934 10.762 1.00 0.79 O ATOM 248 CB THR A 16 -2.492 38.466 12.309 1.00 0.92 C ATOM 249 OG1 THR A 16 -3.416 39.457 11.873 1.00 1.04 O ATOM 250 CG2 THR A 16 -1.287 38.521 11.335 1.00 0.90 C ATOM 0 H THR A 16 -1.782 35.726 11.711 1.00 0.69 H new ATOM 0 HA THR A 16 -4.084 37.177 13.012 1.00 0.80 H new ATOM 0 HB THR A 16 -2.091 38.598 13.314 1.00 0.92 H new ATOM 0 HG1 THR A 16 -2.980 40.335 11.877 1.00 1.04 H new ATOM 0 HG21 THR A 16 -0.787 39.485 11.429 1.00 0.90 H new ATOM 0 HG22 THR A 16 -0.586 37.723 11.578 1.00 0.90 H new ATOM 0 HG23 THR A 16 -1.640 38.394 10.312 1.00 0.90 H new ATOM 258 N LEU A 17 -3.108 36.591 9.948 1.00 0.60 N ATOM 259 CA LEU A 17 -3.523 36.305 8.540 1.00 0.49 C ATOM 260 C LEU A 17 -3.193 34.838 8.265 1.00 0.39 C ATOM 261 O LEU A 17 -2.690 34.143 9.130 1.00 0.45 O ATOM 262 CB LEU A 17 -2.732 37.221 7.550 1.00 0.52 C ATOM 263 CG LEU A 17 -3.431 38.583 7.252 1.00 0.63 C ATOM 264 CD1 LEU A 17 -4.791 38.355 6.552 1.00 0.71 C ATOM 265 CD2 LEU A 17 -3.632 39.423 8.526 1.00 0.87 C ATOM 0 H LEU A 17 -2.099 36.547 10.094 1.00 0.60 H new ATOM 0 HA LEU A 17 -4.587 36.499 8.403 1.00 0.49 H new ATOM 0 HB2 LEU A 17 -1.742 37.415 7.962 1.00 0.52 H new ATOM 0 HB3 LEU A 17 -2.587 36.685 6.612 1.00 0.52 H new ATOM 0 HG LEU A 17 -2.771 39.141 6.587 1.00 0.63 H new ATOM 0 HD11 LEU A 17 -5.263 39.317 6.352 1.00 0.71 H new ATOM 0 HD12 LEU A 17 -4.632 37.827 5.612 1.00 0.71 H new ATOM 0 HD13 LEU A 17 -5.437 37.760 7.198 1.00 0.71 H new ATOM 0 HD21 LEU A 17 -4.122 40.362 8.269 1.00 0.87 H new ATOM 0 HD22 LEU A 17 -4.253 38.871 9.232 1.00 0.87 H new ATOM 0 HD23 LEU A 17 -2.664 39.632 8.981 1.00 0.87 H new ATOM 277 N LYS A 18 -3.495 34.417 7.065 1.00 0.29 N ATOM 278 CA LYS A 18 -3.220 33.004 6.677 1.00 0.21 C ATOM 279 C LYS A 18 -2.205 32.949 5.532 1.00 0.20 C ATOM 280 O LYS A 18 -2.151 33.828 4.693 1.00 0.36 O ATOM 281 CB LYS A 18 -4.525 32.304 6.216 1.00 0.28 C ATOM 282 CG LYS A 18 -5.639 32.368 7.297 1.00 0.39 C ATOM 283 CD LYS A 18 -6.408 33.717 7.234 1.00 0.42 C ATOM 284 CE LYS A 18 -7.526 33.743 8.291 1.00 0.54 C ATOM 285 NZ LYS A 18 -8.521 32.666 8.024 1.00 0.67 N ATOM 0 H LYS A 18 -3.920 34.991 6.337 1.00 0.29 H new ATOM 0 HA LYS A 18 -2.816 32.492 7.550 1.00 0.21 H new ATOM 0 HB2 LYS A 18 -4.883 32.774 5.300 1.00 0.28 H new ATOM 0 HB3 LYS A 18 -4.312 31.262 5.978 1.00 0.28 H new ATOM 0 HG2 LYS A 18 -6.336 31.542 7.154 1.00 0.39 H new ATOM 0 HG3 LYS A 18 -5.197 32.244 8.286 1.00 0.39 H new ATOM 0 HD2 LYS A 18 -5.719 34.545 7.403 1.00 0.42 H new ATOM 0 HD3 LYS A 18 -6.834 33.855 6.240 1.00 0.42 H new ATOM 0 HE2 LYS A 18 -7.098 33.613 9.285 1.00 0.54 H new ATOM 0 HE3 LYS A 18 -8.021 34.714 8.282 1.00 0.54 H new ATOM 0 HZ1 LYS A 18 -9.480 33.027 8.202 1.00 0.67 H new ATOM 0 HZ2 LYS A 18 -8.444 32.361 7.033 1.00 0.67 H new ATOM 0 HZ3 LYS A 18 -8.334 31.857 8.651 1.00 0.67 H new ATOM 299 N GLY A 19 -1.436 31.892 5.561 1.00 0.21 N ATOM 300 CA GLY A 19 -0.377 31.643 4.530 1.00 0.32 C ATOM 301 C GLY A 19 -0.544 30.223 3.982 1.00 0.31 C ATOM 302 O GLY A 19 -1.190 29.413 4.616 1.00 0.39 O ATOM 0 H GLY A 19 -1.498 31.168 6.277 1.00 0.21 H new ATOM 0 HA2 GLY A 19 -0.458 32.371 3.723 1.00 0.32 H new ATOM 0 HA3 GLY A 19 0.613 31.764 4.970 1.00 0.32 H new ATOM 306 N GLU A 20 0.037 29.960 2.836 1.00 0.36 N ATOM 307 CA GLU A 20 -0.070 28.597 2.220 1.00 0.41 C ATOM 308 C GLU A 20 1.303 28.039 1.813 1.00 0.44 C ATOM 309 O GLU A 20 2.130 28.739 1.260 1.00 0.61 O ATOM 310 CB GLU A 20 -0.975 28.680 0.981 1.00 0.53 C ATOM 311 CG GLU A 20 -2.408 29.102 1.405 1.00 0.58 C ATOM 312 CD GLU A 20 -3.389 29.166 0.210 1.00 0.73 C ATOM 313 OE1 GLU A 20 -2.955 29.032 -0.925 1.00 0.81 O ATOM 314 OE2 GLU A 20 -4.555 29.354 0.514 1.00 0.90 O ATOM 0 H GLU A 20 0.583 30.633 2.298 1.00 0.36 H new ATOM 0 HA GLU A 20 -0.493 27.922 2.964 1.00 0.41 H new ATOM 0 HB2 GLU A 20 -0.569 29.400 0.270 1.00 0.53 H new ATOM 0 HB3 GLU A 20 -1.005 27.715 0.475 1.00 0.53 H new ATOM 0 HG2 GLU A 20 -2.787 28.396 2.144 1.00 0.58 H new ATOM 0 HG3 GLU A 20 -2.367 30.078 1.889 1.00 0.58 H new ATOM 321 N THR A 21 1.483 26.780 2.114 1.00 0.31 N ATOM 322 CA THR A 21 2.746 26.033 1.807 1.00 0.37 C ATOM 323 C THR A 21 2.376 24.612 1.353 1.00 0.29 C ATOM 324 O THR A 21 1.254 24.188 1.535 1.00 0.36 O ATOM 325 CB THR A 21 3.623 25.964 3.081 1.00 0.44 C ATOM 326 OG1 THR A 21 2.783 25.403 4.084 1.00 0.45 O ATOM 327 CG2 THR A 21 3.975 27.365 3.622 1.00 0.58 C ATOM 0 H THR A 21 0.776 26.212 2.581 1.00 0.31 H new ATOM 0 HA THR A 21 3.302 26.540 1.019 1.00 0.37 H new ATOM 0 HB THR A 21 4.536 25.414 2.852 1.00 0.44 H new ATOM 0 HG1 THR A 21 3.281 25.329 4.925 1.00 0.45 H new ATOM 0 HG21 THR A 21 4.591 27.266 4.516 1.00 0.58 H new ATOM 0 HG22 THR A 21 4.525 27.921 2.862 1.00 0.58 H new ATOM 0 HG23 THR A 21 3.058 27.900 3.871 1.00 0.58 H new ATOM 335 N THR A 22 3.315 23.907 0.775 1.00 0.34 N ATOM 336 CA THR A 22 3.041 22.504 0.307 1.00 0.27 C ATOM 337 C THR A 22 4.227 21.593 0.665 1.00 0.30 C ATOM 338 O THR A 22 5.287 22.073 1.018 1.00 0.45 O ATOM 339 CB THR A 22 2.853 22.471 -1.232 1.00 0.36 C ATOM 340 OG1 THR A 22 4.045 23.009 -1.792 1.00 0.54 O ATOM 341 CG2 THR A 22 1.766 23.436 -1.702 1.00 0.48 C ATOM 0 H THR A 22 4.264 24.239 0.604 1.00 0.34 H new ATOM 0 HA THR A 22 2.132 22.155 0.797 1.00 0.27 H new ATOM 0 HB THR A 22 2.608 21.449 -1.521 1.00 0.36 H new ATOM 0 HG1 THR A 22 3.976 23.008 -2.770 1.00 0.54 H new ATOM 0 HG21 THR A 22 1.671 23.377 -2.786 1.00 0.48 H new ATOM 0 HG22 THR A 22 0.816 23.167 -1.240 1.00 0.48 H new ATOM 0 HG23 THR A 22 2.034 24.453 -1.416 1.00 0.48 H new ATOM 349 N THR A 23 4.007 20.306 0.561 1.00 0.26 N ATOM 350 CA THR A 23 5.094 19.324 0.877 1.00 0.32 C ATOM 351 C THR A 23 4.933 18.057 0.028 1.00 0.31 C ATOM 352 O THR A 23 3.925 17.866 -0.623 1.00 0.35 O ATOM 353 CB THR A 23 5.043 18.969 2.398 1.00 0.39 C ATOM 354 OG1 THR A 23 6.292 18.330 2.641 1.00 0.49 O ATOM 355 CG2 THR A 23 3.992 17.873 2.737 1.00 0.43 C ATOM 0 H THR A 23 3.122 19.891 0.271 1.00 0.26 H new ATOM 0 HA THR A 23 6.061 19.770 0.643 1.00 0.32 H new ATOM 0 HB THR A 23 4.815 19.870 2.967 1.00 0.39 H new ATOM 0 HG1 THR A 23 6.159 17.571 3.247 1.00 0.49 H new ATOM 0 HG21 THR A 23 4.007 17.673 3.808 1.00 0.43 H new ATOM 0 HG22 THR A 23 3.000 18.218 2.446 1.00 0.43 H new ATOM 0 HG23 THR A 23 4.232 16.959 2.194 1.00 0.43 H new ATOM 363 N GLU A 24 5.944 17.232 0.095 1.00 0.34 N ATOM 364 CA GLU A 24 5.975 15.944 -0.654 1.00 0.35 C ATOM 365 C GLU A 24 5.825 14.901 0.463 1.00 0.38 C ATOM 366 O GLU A 24 6.578 14.912 1.418 1.00 0.52 O ATOM 367 CB GLU A 24 7.335 15.819 -1.369 1.00 0.45 C ATOM 368 CG GLU A 24 7.444 14.488 -2.156 1.00 0.47 C ATOM 369 CD GLU A 24 6.702 14.548 -3.510 1.00 0.49 C ATOM 370 OE1 GLU A 24 5.509 14.807 -3.511 1.00 0.58 O ATOM 371 OE2 GLU A 24 7.385 14.327 -4.496 1.00 0.66 O ATOM 0 H GLU A 24 6.777 17.406 0.658 1.00 0.34 H new ATOM 0 HA GLU A 24 5.209 15.840 -1.422 1.00 0.35 H new ATOM 0 HB2 GLU A 24 7.466 16.658 -2.052 1.00 0.45 H new ATOM 0 HB3 GLU A 24 8.139 15.876 -0.635 1.00 0.45 H new ATOM 0 HG2 GLU A 24 8.495 14.255 -2.329 1.00 0.47 H new ATOM 0 HG3 GLU A 24 7.033 13.677 -1.554 1.00 0.47 H new ATOM 378 N ALA A 25 4.857 14.037 0.306 1.00 0.36 N ATOM 379 CA ALA A 25 4.595 12.975 1.324 1.00 0.41 C ATOM 380 C ALA A 25 4.359 11.609 0.679 1.00 0.45 C ATOM 381 O ALA A 25 4.216 11.493 -0.522 1.00 0.51 O ATOM 382 CB ALA A 25 3.368 13.404 2.138 1.00 0.44 C ATOM 0 H ALA A 25 4.227 14.021 -0.496 1.00 0.36 H new ATOM 0 HA ALA A 25 5.469 12.866 1.966 1.00 0.41 H new ATOM 0 HB1 ALA A 25 3.149 12.648 2.892 1.00 0.44 H new ATOM 0 HB2 ALA A 25 3.571 14.357 2.627 1.00 0.44 H new ATOM 0 HB3 ALA A 25 2.511 13.513 1.474 1.00 0.44 H new ATOM 388 N VAL A 26 4.314 10.612 1.522 1.00 0.46 N ATOM 389 CA VAL A 26 4.087 9.211 1.076 1.00 0.52 C ATOM 390 C VAL A 26 2.684 8.864 1.569 1.00 0.61 C ATOM 391 O VAL A 26 1.827 8.483 0.794 1.00 0.75 O ATOM 392 CB VAL A 26 5.159 8.312 1.726 1.00 0.44 C ATOM 393 CG1 VAL A 26 4.942 6.841 1.330 1.00 0.57 C ATOM 394 CG2 VAL A 26 6.561 8.746 1.245 1.00 0.48 C ATOM 0 H VAL A 26 4.429 10.717 2.530 1.00 0.46 H new ATOM 0 HA VAL A 26 4.161 9.075 -0.003 1.00 0.52 H new ATOM 0 HB VAL A 26 5.080 8.413 2.808 1.00 0.44 H new ATOM 0 HG11 VAL A 26 5.707 6.222 1.798 1.00 0.57 H new ATOM 0 HG12 VAL A 26 3.957 6.516 1.665 1.00 0.57 H new ATOM 0 HG13 VAL A 26 5.008 6.742 0.246 1.00 0.57 H new ATOM 0 HG21 VAL A 26 7.317 8.110 1.705 1.00 0.48 H new ATOM 0 HG22 VAL A 26 6.619 8.652 0.161 1.00 0.48 H new ATOM 0 HG23 VAL A 26 6.738 9.783 1.529 1.00 0.48 H new ATOM 404 N ASP A 27 2.511 9.010 2.857 1.00 0.58 N ATOM 405 CA ASP A 27 1.199 8.721 3.509 1.00 0.71 C ATOM 406 C ASP A 27 0.733 9.960 4.293 1.00 0.82 C ATOM 407 O ASP A 27 1.474 10.911 4.461 1.00 0.91 O ATOM 408 CB ASP A 27 1.387 7.521 4.451 1.00 0.74 C ATOM 409 CG ASP A 27 2.036 6.351 3.681 1.00 0.74 C ATOM 410 OD1 ASP A 27 1.405 5.877 2.748 1.00 0.85 O ATOM 411 OD2 ASP A 27 3.137 5.997 4.072 1.00 0.83 O ATOM 0 H ASP A 27 3.240 9.324 3.498 1.00 0.58 H new ATOM 0 HA ASP A 27 0.440 8.484 2.763 1.00 0.71 H new ATOM 0 HB2 ASP A 27 2.014 7.805 5.296 1.00 0.74 H new ATOM 0 HB3 ASP A 27 0.424 7.212 4.858 1.00 0.74 H new ATOM 416 N ALA A 28 -0.495 9.909 4.751 1.00 0.92 N ATOM 417 CA ALA A 28 -1.086 11.042 5.540 1.00 1.05 C ATOM 418 C ALA A 28 -0.101 11.478 6.635 1.00 0.91 C ATOM 419 O ALA A 28 0.211 12.643 6.785 1.00 0.95 O ATOM 420 CB ALA A 28 -2.408 10.569 6.160 1.00 1.34 C ATOM 0 H ALA A 28 -1.124 9.119 4.610 1.00 0.92 H new ATOM 0 HA ALA A 28 -1.276 11.897 4.891 1.00 1.05 H new ATOM 0 HB1 ALA A 28 -2.850 11.381 6.737 1.00 1.34 H new ATOM 0 HB2 ALA A 28 -3.095 10.270 5.368 1.00 1.34 H new ATOM 0 HB3 ALA A 28 -2.219 9.719 6.816 1.00 1.34 H new ATOM 426 N ALA A 29 0.359 10.498 7.372 1.00 0.90 N ATOM 427 CA ALA A 29 1.329 10.757 8.478 1.00 0.88 C ATOM 428 C ALA A 29 2.571 11.479 7.940 1.00 0.67 C ATOM 429 O ALA A 29 2.974 12.472 8.506 1.00 0.70 O ATOM 430 CB ALA A 29 1.725 9.417 9.112 1.00 1.11 C ATOM 0 H ALA A 29 0.100 9.519 7.252 1.00 0.90 H new ATOM 0 HA ALA A 29 0.865 11.396 9.230 1.00 0.88 H new ATOM 0 HB1 ALA A 29 2.433 9.593 9.921 1.00 1.11 H new ATOM 0 HB2 ALA A 29 0.836 8.925 9.508 1.00 1.11 H new ATOM 0 HB3 ALA A 29 2.187 8.780 8.358 1.00 1.11 H new ATOM 436 N THR A 30 3.152 10.972 6.876 1.00 0.63 N ATOM 437 CA THR A 30 4.373 11.622 6.285 1.00 0.44 C ATOM 438 C THR A 30 4.130 13.132 6.148 1.00 0.29 C ATOM 439 O THR A 30 4.914 13.943 6.601 1.00 0.35 O ATOM 440 CB THR A 30 4.664 11.022 4.892 1.00 0.43 C ATOM 441 OG1 THR A 30 4.661 9.615 5.081 1.00 0.60 O ATOM 442 CG2 THR A 30 6.105 11.355 4.436 1.00 0.45 C ATOM 0 H THR A 30 2.834 10.134 6.389 1.00 0.63 H new ATOM 0 HA THR A 30 5.227 11.444 6.939 1.00 0.44 H new ATOM 0 HB THR A 30 3.941 11.400 4.169 1.00 0.43 H new ATOM 0 HG1 THR A 30 5.535 9.249 4.830 1.00 0.60 H new ATOM 0 HG21 THR A 30 6.285 10.921 3.452 1.00 0.45 H new ATOM 0 HG22 THR A 30 6.229 12.437 4.384 1.00 0.45 H new ATOM 0 HG23 THR A 30 6.817 10.942 5.150 1.00 0.45 H new ATOM 450 N ALA A 31 3.031 13.455 5.510 1.00 0.31 N ATOM 451 CA ALA A 31 2.667 14.894 5.312 1.00 0.31 C ATOM 452 C ALA A 31 2.660 15.595 6.663 1.00 0.27 C ATOM 453 O ALA A 31 3.403 16.535 6.864 1.00 0.33 O ATOM 454 CB ALA A 31 1.262 15.008 4.687 1.00 0.48 C ATOM 0 H ALA A 31 2.370 12.784 5.118 1.00 0.31 H new ATOM 0 HA ALA A 31 3.396 15.356 4.646 1.00 0.31 H new ATOM 0 HB1 ALA A 31 1.010 16.059 4.548 1.00 0.48 H new ATOM 0 HB2 ALA A 31 1.251 14.502 3.722 1.00 0.48 H new ATOM 0 HB3 ALA A 31 0.531 14.544 5.349 1.00 0.48 H new ATOM 460 N GLU A 32 1.816 15.098 7.536 1.00 0.33 N ATOM 461 CA GLU A 32 1.687 15.670 8.905 1.00 0.37 C ATOM 462 C GLU A 32 3.063 15.889 9.551 1.00 0.33 C ATOM 463 O GLU A 32 3.248 16.863 10.241 1.00 0.60 O ATOM 464 CB GLU A 32 0.838 14.716 9.764 1.00 0.46 C ATOM 465 CG GLU A 32 0.543 15.396 11.128 1.00 0.57 C ATOM 466 CD GLU A 32 -0.505 14.585 11.914 1.00 0.77 C ATOM 467 OE1 GLU A 32 -0.186 13.455 12.249 1.00 0.89 O ATOM 468 OE2 GLU A 32 -1.568 15.148 12.134 1.00 0.92 O ATOM 0 H GLU A 32 1.202 14.305 7.349 1.00 0.33 H new ATOM 0 HA GLU A 32 1.200 16.643 8.838 1.00 0.37 H new ATOM 0 HB2 GLU A 32 -0.094 14.477 9.252 1.00 0.46 H new ATOM 0 HB3 GLU A 32 1.367 13.776 9.918 1.00 0.46 H new ATOM 0 HG2 GLU A 32 1.462 15.475 11.709 1.00 0.57 H new ATOM 0 HG3 GLU A 32 0.180 16.411 10.965 1.00 0.57 H new ATOM 475 N LYS A 33 3.982 14.983 9.316 1.00 0.34 N ATOM 476 CA LYS A 33 5.357 15.099 9.896 1.00 0.33 C ATOM 477 C LYS A 33 6.150 16.287 9.320 1.00 0.32 C ATOM 478 O LYS A 33 6.608 17.112 10.084 1.00 0.40 O ATOM 479 CB LYS A 33 6.116 13.778 9.620 1.00 0.40 C ATOM 480 CG LYS A 33 7.503 13.771 10.331 1.00 0.53 C ATOM 481 CD LYS A 33 8.290 12.476 9.999 1.00 0.88 C ATOM 482 CE LYS A 33 8.676 12.447 8.505 1.00 1.27 C ATOM 483 NZ LYS A 33 9.444 11.206 8.206 1.00 1.80 N ATOM 0 H LYS A 33 3.835 14.156 8.738 1.00 0.34 H new ATOM 0 HA LYS A 33 5.258 15.280 10.966 1.00 0.33 H new ATOM 0 HB2 LYS A 33 5.521 12.933 9.967 1.00 0.40 H new ATOM 0 HB3 LYS A 33 6.253 13.651 8.546 1.00 0.40 H new ATOM 0 HG2 LYS A 33 8.080 14.642 10.019 1.00 0.53 H new ATOM 0 HG3 LYS A 33 7.364 13.850 11.409 1.00 0.53 H new ATOM 0 HD2 LYS A 33 9.188 12.421 10.614 1.00 0.88 H new ATOM 0 HD3 LYS A 33 7.684 11.603 10.241 1.00 0.88 H new ATOM 0 HE2 LYS A 33 7.779 12.488 7.887 1.00 1.27 H new ATOM 0 HE3 LYS A 33 9.274 13.324 8.257 1.00 1.27 H new ATOM 0 HZ1 LYS A 33 9.702 11.191 7.198 1.00 1.80 H new ATOM 0 HZ2 LYS A 33 10.308 11.185 8.785 1.00 1.80 H new ATOM 0 HZ3 LYS A 33 8.859 10.374 8.426 1.00 1.80 H new ATOM 497 N VAL A 34 6.298 16.376 8.018 1.00 0.29 N ATOM 498 CA VAL A 34 7.077 17.539 7.452 1.00 0.31 C ATOM 499 C VAL A 34 6.374 18.837 7.838 1.00 0.33 C ATOM 500 O VAL A 34 6.994 19.772 8.312 1.00 0.42 O ATOM 501 CB VAL A 34 7.158 17.397 5.901 1.00 0.33 C ATOM 502 CG1 VAL A 34 8.032 18.538 5.321 1.00 0.42 C ATOM 503 CG2 VAL A 34 7.819 16.048 5.533 1.00 0.36 C ATOM 0 H VAL A 34 5.927 15.716 7.334 1.00 0.29 H new ATOM 0 HA VAL A 34 8.090 17.551 7.854 1.00 0.31 H new ATOM 0 HB VAL A 34 6.149 17.445 5.490 1.00 0.33 H new ATOM 0 HG11 VAL A 34 8.088 18.438 4.237 1.00 0.42 H new ATOM 0 HG12 VAL A 34 7.588 19.501 5.574 1.00 0.42 H new ATOM 0 HG13 VAL A 34 9.035 18.479 5.743 1.00 0.42 H new ATOM 0 HG21 VAL A 34 7.873 15.953 4.448 1.00 0.36 H new ATOM 0 HG22 VAL A 34 8.825 16.009 5.951 1.00 0.36 H new ATOM 0 HG23 VAL A 34 7.225 15.229 5.939 1.00 0.36 H new ATOM 513 N PHE A 35 5.089 18.836 7.623 1.00 0.25 N ATOM 514 CA PHE A 35 4.256 20.018 7.951 1.00 0.26 C ATOM 515 C PHE A 35 4.455 20.350 9.442 1.00 0.31 C ATOM 516 O PHE A 35 4.696 21.490 9.784 1.00 0.39 O ATOM 517 CB PHE A 35 2.797 19.637 7.591 1.00 0.24 C ATOM 518 CG PHE A 35 2.467 19.807 6.077 1.00 0.23 C ATOM 519 CD1 PHE A 35 3.172 20.665 5.237 1.00 0.29 C ATOM 520 CD2 PHE A 35 1.405 19.098 5.535 1.00 0.27 C ATOM 521 CE1 PHE A 35 2.825 20.809 3.910 1.00 0.33 C ATOM 522 CE2 PHE A 35 1.058 19.243 4.201 1.00 0.30 C ATOM 523 CZ PHE A 35 1.770 20.101 3.386 1.00 0.31 C ATOM 0 H PHE A 35 4.574 18.050 7.226 1.00 0.25 H new ATOM 0 HA PHE A 35 4.527 20.915 7.393 1.00 0.26 H new ATOM 0 HB2 PHE A 35 2.618 18.601 7.880 1.00 0.24 H new ATOM 0 HB3 PHE A 35 2.114 20.253 8.175 1.00 0.24 H new ATOM 0 HD1 PHE A 35 4.005 21.228 5.632 1.00 0.29 H new ATOM 0 HD2 PHE A 35 0.840 18.423 6.162 1.00 0.27 H new ATOM 0 HE1 PHE A 35 3.386 21.482 3.279 1.00 0.33 H new ATOM 0 HE2 PHE A 35 0.228 18.683 3.797 1.00 0.30 H new ATOM 0 HZ PHE A 35 1.500 20.215 2.346 1.00 0.31 H new ATOM 533 N LYS A 36 4.362 19.351 10.287 1.00 0.33 N ATOM 534 CA LYS A 36 4.542 19.553 11.762 1.00 0.39 C ATOM 535 C LYS A 36 5.896 20.203 12.018 1.00 0.46 C ATOM 536 O LYS A 36 5.935 21.241 12.640 1.00 0.56 O ATOM 537 CB LYS A 36 4.462 18.179 12.491 1.00 0.46 C ATOM 538 CG LYS A 36 4.869 18.270 13.990 1.00 0.62 C ATOM 539 CD LYS A 36 3.918 19.191 14.789 1.00 0.66 C ATOM 540 CE LYS A 36 4.353 19.186 16.269 1.00 0.83 C ATOM 541 NZ LYS A 36 3.430 20.025 17.082 1.00 0.95 N ATOM 0 H LYS A 36 4.166 18.388 10.013 1.00 0.33 H new ATOM 0 HA LYS A 36 3.754 20.202 12.144 1.00 0.39 H new ATOM 0 HB2 LYS A 36 3.446 17.792 12.418 1.00 0.46 H new ATOM 0 HB3 LYS A 36 5.112 17.465 11.985 1.00 0.46 H new ATOM 0 HG2 LYS A 36 4.863 17.272 14.429 1.00 0.62 H new ATOM 0 HG3 LYS A 36 5.889 18.646 14.067 1.00 0.62 H new ATOM 0 HD2 LYS A 36 3.949 20.205 14.389 1.00 0.66 H new ATOM 0 HD3 LYS A 36 2.889 18.843 14.696 1.00 0.66 H new ATOM 0 HE2 LYS A 36 4.358 18.165 16.650 1.00 0.83 H new ATOM 0 HE3 LYS A 36 5.372 19.564 16.357 1.00 0.83 H new ATOM 0 HZ1 LYS A 36 3.782 20.082 18.059 1.00 0.95 H new ATOM 0 HZ2 LYS A 36 3.381 20.981 16.676 1.00 0.95 H new ATOM 0 HZ3 LYS A 36 2.481 19.599 17.080 1.00 0.95 H new ATOM 555 N GLN A 37 6.958 19.591 11.547 1.00 0.46 N ATOM 556 CA GLN A 37 8.333 20.150 11.742 1.00 0.56 C ATOM 557 C GLN A 37 8.302 21.666 11.519 1.00 0.54 C ATOM 558 O GLN A 37 8.735 22.429 12.359 1.00 0.62 O ATOM 559 CB GLN A 37 9.278 19.425 10.740 1.00 0.63 C ATOM 560 CG GLN A 37 10.740 19.949 10.843 1.00 0.91 C ATOM 561 CD GLN A 37 10.963 21.281 10.099 1.00 1.09 C ATOM 562 OE1 GLN A 37 11.932 21.973 10.339 1.00 1.40 O ATOM 563 NE2 GLN A 37 10.118 21.690 9.190 1.00 1.07 N ATOM 0 H GLN A 37 6.928 18.714 11.028 1.00 0.46 H new ATOM 0 HA GLN A 37 8.698 19.985 12.756 1.00 0.56 H new ATOM 0 HB2 GLN A 37 9.261 18.353 10.935 1.00 0.63 H new ATOM 0 HB3 GLN A 37 8.911 19.570 9.724 1.00 0.63 H new ATOM 0 HG2 GLN A 37 10.999 20.080 11.894 1.00 0.91 H new ATOM 0 HG3 GLN A 37 11.418 19.197 10.439 1.00 0.91 H new ATOM 0 HE21 GLN A 37 9.296 21.128 8.969 1.00 1.07 H new ATOM 0 HE22 GLN A 37 10.281 22.571 8.702 1.00 1.07 H new ATOM 572 N TYR A 38 7.769 22.044 10.385 1.00 0.47 N ATOM 573 CA TYR A 38 7.679 23.500 10.054 1.00 0.48 C ATOM 574 C TYR A 38 6.829 24.260 11.089 1.00 0.44 C ATOM 575 O TYR A 38 7.304 25.196 11.697 1.00 0.51 O ATOM 576 CB TYR A 38 7.066 23.660 8.634 1.00 0.52 C ATOM 577 CG TYR A 38 6.916 25.165 8.332 1.00 0.50 C ATOM 578 CD1 TYR A 38 5.763 25.834 8.701 1.00 0.46 C ATOM 579 CD2 TYR A 38 7.930 25.871 7.709 1.00 0.70 C ATOM 580 CE1 TYR A 38 5.625 27.185 8.458 1.00 0.50 C ATOM 581 CE2 TYR A 38 7.792 27.225 7.465 1.00 0.78 C ATOM 582 CZ TYR A 38 6.638 27.888 7.839 1.00 0.64 C ATOM 583 OH TYR A 38 6.514 29.242 7.598 1.00 0.80 O ATOM 0 H TYR A 38 7.394 21.412 9.677 1.00 0.47 H new ATOM 0 HA TYR A 38 8.682 23.927 10.076 1.00 0.48 H new ATOM 0 HB2 TYR A 38 7.706 23.186 7.890 1.00 0.52 H new ATOM 0 HB3 TYR A 38 6.096 23.165 8.582 1.00 0.52 H new ATOM 0 HD1 TYR A 38 4.963 25.293 9.184 1.00 0.46 H new ATOM 0 HD2 TYR A 38 8.835 25.361 7.412 1.00 0.70 H new ATOM 0 HE1 TYR A 38 4.720 27.695 8.754 1.00 0.50 H new ATOM 0 HE2 TYR A 38 8.590 27.767 6.980 1.00 0.78 H new ATOM 0 HH TYR A 38 7.324 29.571 7.156 1.00 0.80 H new ATOM 593 N ALA A 39 5.598 23.852 11.270 1.00 0.39 N ATOM 594 CA ALA A 39 4.702 24.540 12.259 1.00 0.38 C ATOM 595 C ALA A 39 5.334 24.675 13.641 1.00 0.38 C ATOM 596 O ALA A 39 5.135 25.669 14.307 1.00 0.39 O ATOM 597 CB ALA A 39 3.400 23.760 12.373 1.00 0.42 C ATOM 0 H ALA A 39 5.170 23.069 10.775 1.00 0.39 H new ATOM 0 HA ALA A 39 4.524 25.550 11.890 1.00 0.38 H new ATOM 0 HB1 ALA A 39 2.742 24.252 13.089 1.00 0.42 H new ATOM 0 HB2 ALA A 39 2.912 23.722 11.399 1.00 0.42 H new ATOM 0 HB3 ALA A 39 3.612 22.746 12.712 1.00 0.42 H new ATOM 603 N ASN A 40 6.071 23.670 14.028 1.00 0.45 N ATOM 604 CA ASN A 40 6.749 23.679 15.357 1.00 0.47 C ATOM 605 C ASN A 40 7.802 24.789 15.289 1.00 0.52 C ATOM 606 O ASN A 40 7.771 25.697 16.096 1.00 0.58 O ATOM 607 CB ASN A 40 7.391 22.297 15.586 1.00 0.57 C ATOM 608 CG ASN A 40 7.954 22.220 17.008 1.00 0.66 C ATOM 609 OD1 ASN A 40 7.228 22.269 17.980 1.00 0.74 O ATOM 610 ND2 ASN A 40 9.243 22.100 17.174 1.00 0.78 N ATOM 0 H ASN A 40 6.235 22.831 13.472 1.00 0.45 H new ATOM 0 HA ASN A 40 6.065 23.866 16.185 1.00 0.47 H new ATOM 0 HB2 ASN A 40 6.651 21.512 15.434 1.00 0.57 H new ATOM 0 HB3 ASN A 40 8.186 22.130 14.860 1.00 0.57 H new ATOM 0 HD21 ASN A 40 9.633 22.048 18.115 1.00 0.78 H new ATOM 0 HD22 ASN A 40 9.860 22.058 16.363 1.00 0.78 H new ATOM 617 N ASP A 41 8.691 24.667 14.331 1.00 0.54 N ATOM 618 CA ASP A 41 9.784 25.671 14.117 1.00 0.60 C ATOM 619 C ASP A 41 9.210 27.093 14.273 1.00 0.57 C ATOM 620 O ASP A 41 9.733 27.917 14.998 1.00 0.71 O ATOM 621 CB ASP A 41 10.349 25.454 12.712 1.00 0.68 C ATOM 622 CG ASP A 41 11.609 26.305 12.478 1.00 0.85 C ATOM 623 OD1 ASP A 41 11.451 27.513 12.390 1.00 0.98 O ATOM 624 OD2 ASP A 41 12.664 25.697 12.402 1.00 1.10 O ATOM 0 H ASP A 41 8.704 23.891 13.670 1.00 0.54 H new ATOM 0 HA ASP A 41 10.581 25.550 14.851 1.00 0.60 H new ATOM 0 HB2 ASP A 41 10.589 24.400 12.573 1.00 0.68 H new ATOM 0 HB3 ASP A 41 9.592 25.709 11.970 1.00 0.68 H new ATOM 629 N ASN A 42 8.133 27.298 13.556 1.00 0.47 N ATOM 630 CA ASN A 42 7.408 28.605 13.556 1.00 0.43 C ATOM 631 C ASN A 42 6.906 28.952 14.978 1.00 0.37 C ATOM 632 O ASN A 42 7.267 29.982 15.514 1.00 0.43 O ATOM 633 CB ASN A 42 6.244 28.472 12.549 1.00 0.39 C ATOM 634 CG ASN A 42 5.504 29.806 12.374 1.00 0.44 C ATOM 635 OD1 ASN A 42 4.967 30.365 13.310 1.00 0.53 O ATOM 636 ND2 ASN A 42 5.446 30.359 11.190 1.00 0.58 N ATOM 0 H ASN A 42 7.714 26.590 12.952 1.00 0.47 H new ATOM 0 HA ASN A 42 8.066 29.422 13.260 1.00 0.43 H new ATOM 0 HB2 ASN A 42 6.630 28.138 11.586 1.00 0.39 H new ATOM 0 HB3 ASN A 42 5.546 27.709 12.895 1.00 0.39 H new ATOM 0 HD21 ASN A 42 4.956 31.245 11.064 1.00 0.58 H new ATOM 0 HD22 ASN A 42 5.891 29.905 10.393 1.00 0.58 H new ATOM 643 N GLY A 43 6.093 28.087 15.539 1.00 0.34 N ATOM 644 CA GLY A 43 5.527 28.289 16.912 1.00 0.34 C ATOM 645 C GLY A 43 3.998 28.418 16.875 1.00 0.30 C ATOM 646 O GLY A 43 3.426 29.214 17.593 1.00 0.36 O ATOM 0 H GLY A 43 5.790 27.224 15.088 1.00 0.34 H new ATOM 0 HA2 GLY A 43 5.807 27.451 17.550 1.00 0.34 H new ATOM 0 HA3 GLY A 43 5.959 29.186 17.357 1.00 0.34 H new ATOM 650 N VAL A 44 3.389 27.622 16.032 1.00 0.32 N ATOM 651 CA VAL A 44 1.896 27.619 15.874 1.00 0.35 C ATOM 652 C VAL A 44 1.375 26.175 15.925 1.00 0.38 C ATOM 653 O VAL A 44 1.082 25.580 14.909 1.00 0.50 O ATOM 654 CB VAL A 44 1.537 28.312 14.512 1.00 0.45 C ATOM 655 CG1 VAL A 44 1.763 29.834 14.635 1.00 0.52 C ATOM 656 CG2 VAL A 44 2.387 27.762 13.336 1.00 0.48 C ATOM 0 H VAL A 44 3.874 26.956 15.430 1.00 0.32 H new ATOM 0 HA VAL A 44 1.422 28.171 16.685 1.00 0.35 H new ATOM 0 HB VAL A 44 0.490 28.096 14.297 1.00 0.45 H new ATOM 0 HG11 VAL A 44 1.514 30.316 13.690 1.00 0.52 H new ATOM 0 HG12 VAL A 44 1.127 30.234 15.425 1.00 0.52 H new ATOM 0 HG13 VAL A 44 2.808 30.028 14.877 1.00 0.52 H new ATOM 0 HG21 VAL A 44 2.104 28.270 12.414 1.00 0.48 H new ATOM 0 HG22 VAL A 44 3.444 27.937 13.538 1.00 0.48 H new ATOM 0 HG23 VAL A 44 2.211 26.692 13.229 1.00 0.48 H new ATOM 666 N ASP A 45 1.277 25.642 17.116 1.00 0.39 N ATOM 667 CA ASP A 45 0.785 24.236 17.286 1.00 0.50 C ATOM 668 C ASP A 45 -0.376 24.140 18.304 1.00 0.50 C ATOM 669 O ASP A 45 -0.170 23.783 19.448 1.00 0.69 O ATOM 670 CB ASP A 45 2.011 23.375 17.717 1.00 0.66 C ATOM 671 CG ASP A 45 3.149 23.517 16.672 1.00 0.70 C ATOM 672 OD1 ASP A 45 3.769 24.569 16.680 1.00 0.69 O ATOM 673 OD2 ASP A 45 3.339 22.575 15.918 1.00 0.93 O ATOM 0 H ASP A 45 1.517 26.121 17.984 1.00 0.39 H new ATOM 0 HA ASP A 45 0.369 23.867 16.349 1.00 0.50 H new ATOM 0 HB2 ASP A 45 2.364 23.694 18.698 1.00 0.66 H new ATOM 0 HB3 ASP A 45 1.718 22.329 17.809 1.00 0.66 H new ATOM 678 N GLY A 46 -1.568 24.465 17.852 1.00 0.43 N ATOM 679 CA GLY A 46 -2.792 24.417 18.725 1.00 0.49 C ATOM 680 C GLY A 46 -3.785 23.361 18.208 1.00 0.51 C ATOM 681 O GLY A 46 -4.077 22.395 18.887 1.00 0.64 O ATOM 0 H GLY A 46 -1.748 24.768 16.895 1.00 0.43 H new ATOM 0 HA2 GLY A 46 -2.505 24.183 19.750 1.00 0.49 H new ATOM 0 HA3 GLY A 46 -3.271 25.396 18.743 1.00 0.49 H new ATOM 685 N GLU A 47 -4.266 23.587 17.011 1.00 0.47 N ATOM 686 CA GLU A 47 -5.244 22.675 16.329 1.00 0.52 C ATOM 687 C GLU A 47 -4.427 22.314 15.094 1.00 0.51 C ATOM 688 O GLU A 47 -4.412 23.054 14.138 1.00 0.75 O ATOM 689 CB GLU A 47 -6.517 23.456 15.950 1.00 0.55 C ATOM 690 CG GLU A 47 -7.503 22.521 15.201 1.00 0.65 C ATOM 691 CD GLU A 47 -8.625 23.352 14.552 1.00 0.71 C ATOM 692 OE1 GLU A 47 -8.283 24.067 13.621 1.00 0.74 O ATOM 693 OE2 GLU A 47 -9.746 23.230 15.017 1.00 0.85 O ATOM 0 H GLU A 47 -4.010 24.402 16.453 1.00 0.47 H new ATOM 0 HA GLU A 47 -5.594 21.824 16.913 1.00 0.52 H new ATOM 0 HB2 GLU A 47 -6.990 23.855 16.847 1.00 0.55 H new ATOM 0 HB3 GLU A 47 -6.259 24.307 15.320 1.00 0.55 H new ATOM 0 HG2 GLU A 47 -6.971 21.954 14.437 1.00 0.65 H new ATOM 0 HG3 GLU A 47 -7.930 21.797 15.895 1.00 0.65 H new ATOM 700 N TRP A 48 -3.771 21.191 15.152 1.00 0.44 N ATOM 701 CA TRP A 48 -2.918 20.746 14.008 1.00 0.41 C ATOM 702 C TRP A 48 -3.468 19.459 13.384 1.00 0.40 C ATOM 703 O TRP A 48 -3.187 18.373 13.851 1.00 0.55 O ATOM 704 CB TRP A 48 -1.587 20.567 14.605 1.00 0.51 C ATOM 705 CG TRP A 48 -0.373 20.876 13.736 1.00 0.42 C ATOM 706 CD1 TRP A 48 0.815 21.034 14.347 1.00 0.43 C ATOM 707 CD2 TRP A 48 -0.227 21.046 12.402 1.00 0.36 C ATOM 708 NE1 TRP A 48 1.639 21.292 13.362 1.00 0.39 N ATOM 709 CE2 TRP A 48 1.104 21.321 12.153 1.00 0.32 C ATOM 710 CE3 TRP A 48 -1.100 21.004 11.335 1.00 0.35 C ATOM 711 CZ2 TRP A 48 1.549 21.550 10.876 1.00 0.32 C ATOM 712 CZ3 TRP A 48 -0.654 21.234 10.057 1.00 0.33 C ATOM 713 CH2 TRP A 48 0.669 21.506 9.829 1.00 0.31 C ATOM 0 H TRP A 48 -3.787 20.554 15.948 1.00 0.44 H new ATOM 0 HA TRP A 48 -2.892 21.461 13.185 1.00 0.41 H new ATOM 0 HB2 TRP A 48 -1.531 21.195 15.494 1.00 0.51 H new ATOM 0 HB3 TRP A 48 -1.506 19.533 14.939 1.00 0.51 H new ATOM 0 HD1 TRP A 48 1.037 20.964 15.402 1.00 0.43 H new ATOM 0 HE1 TRP A 48 2.633 21.460 13.518 1.00 0.39 H new ATOM 0 HE3 TRP A 48 -2.144 20.788 11.506 1.00 0.35 H new ATOM 0 HZ2 TRP A 48 2.592 21.765 10.697 1.00 0.32 H new ATOM 0 HZ3 TRP A 48 -1.348 21.200 9.230 1.00 0.33 H new ATOM 0 HH2 TRP A 48 1.018 21.686 8.823 1.00 0.31 H new ATOM 724 N THR A 49 -4.245 19.612 12.345 1.00 0.33 N ATOM 725 CA THR A 49 -4.822 18.398 11.687 1.00 0.36 C ATOM 726 C THR A 49 -5.030 18.633 10.205 1.00 0.32 C ATOM 727 O THR A 49 -4.641 19.652 9.684 1.00 0.34 O ATOM 728 CB THR A 49 -6.189 18.004 12.312 1.00 0.39 C ATOM 729 OG1 THR A 49 -6.262 18.454 13.662 1.00 0.47 O ATOM 730 CG2 THR A 49 -6.138 16.488 12.496 1.00 0.63 C ATOM 0 H THR A 49 -4.503 20.506 11.928 1.00 0.33 H new ATOM 0 HA THR A 49 -4.106 17.590 11.842 1.00 0.36 H new ATOM 0 HB THR A 49 -6.993 18.398 11.691 1.00 0.39 H new ATOM 0 HG1 THR A 49 -7.128 18.201 14.045 1.00 0.47 H new ATOM 0 HG21 THR A 49 -7.074 16.143 12.934 1.00 0.63 H new ATOM 0 HG22 THR A 49 -5.992 16.009 11.528 1.00 0.63 H new ATOM 0 HG23 THR A 49 -5.311 16.229 13.157 1.00 0.63 H new ATOM 738 N TYR A 50 -5.644 17.678 9.560 1.00 0.39 N ATOM 739 CA TYR A 50 -5.905 17.774 8.099 1.00 0.39 C ATOM 740 C TYR A 50 -7.364 17.941 7.641 1.00 0.46 C ATOM 741 O TYR A 50 -8.311 17.803 8.388 1.00 0.60 O ATOM 742 CB TYR A 50 -5.237 16.509 7.505 1.00 0.55 C ATOM 743 CG TYR A 50 -6.223 15.438 7.020 1.00 0.68 C ATOM 744 CD1 TYR A 50 -7.071 14.817 7.918 1.00 0.77 C ATOM 745 CD2 TYR A 50 -6.263 15.074 5.691 1.00 0.90 C ATOM 746 CE1 TYR A 50 -7.947 13.842 7.490 1.00 1.01 C ATOM 747 CE2 TYR A 50 -7.138 14.097 5.260 1.00 1.09 C ATOM 748 CZ TYR A 50 -7.986 13.476 6.160 1.00 1.14 C ATOM 749 OH TYR A 50 -8.855 12.495 5.725 1.00 1.40 O ATOM 0 H TYR A 50 -5.981 16.819 9.995 1.00 0.39 H new ATOM 0 HA TYR A 50 -5.490 18.713 7.733 1.00 0.39 H new ATOM 0 HB2 TYR A 50 -4.603 16.806 6.670 1.00 0.55 H new ATOM 0 HB3 TYR A 50 -4.585 16.069 8.260 1.00 0.55 H new ATOM 0 HD1 TYR A 50 -7.047 15.097 8.961 1.00 0.77 H new ATOM 0 HD2 TYR A 50 -5.606 15.556 4.983 1.00 0.90 H new ATOM 0 HE1 TYR A 50 -8.606 13.363 8.199 1.00 1.01 H new ATOM 0 HE2 TYR A 50 -7.161 13.817 4.217 1.00 1.09 H new ATOM 0 HH TYR A 50 -9.655 12.493 6.291 1.00 1.40 H new ATOM 759 N ASP A 51 -7.425 18.243 6.370 1.00 0.48 N ATOM 760 CA ASP A 51 -8.673 18.478 5.593 1.00 0.65 C ATOM 761 C ASP A 51 -8.700 17.457 4.461 1.00 0.77 C ATOM 762 O ASP A 51 -7.701 17.197 3.816 1.00 0.80 O ATOM 763 CB ASP A 51 -8.618 19.935 5.091 1.00 0.67 C ATOM 764 CG ASP A 51 -9.657 20.207 3.994 1.00 0.91 C ATOM 765 OD1 ASP A 51 -9.365 19.813 2.878 1.00 0.90 O ATOM 766 OD2 ASP A 51 -10.678 20.784 4.326 1.00 1.18 O ATOM 0 H ASP A 51 -6.586 18.343 5.799 1.00 0.48 H new ATOM 0 HA ASP A 51 -9.586 18.353 6.175 1.00 0.65 H new ATOM 0 HB2 ASP A 51 -8.788 20.613 5.927 1.00 0.67 H new ATOM 0 HB3 ASP A 51 -7.621 20.148 4.706 1.00 0.67 H new ATOM 771 N ASP A 52 -9.878 16.926 4.279 1.00 0.93 N ATOM 772 CA ASP A 52 -10.133 15.905 3.225 1.00 1.11 C ATOM 773 C ASP A 52 -11.205 16.404 2.265 1.00 1.28 C ATOM 774 O ASP A 52 -11.879 15.634 1.609 1.00 1.57 O ATOM 775 CB ASP A 52 -10.567 14.613 3.929 1.00 1.31 C ATOM 776 CG ASP A 52 -11.681 14.895 4.959 1.00 1.48 C ATOM 777 OD1 ASP A 52 -12.762 15.258 4.523 1.00 1.69 O ATOM 778 OD2 ASP A 52 -11.376 14.731 6.129 1.00 1.56 O ATOM 0 H ASP A 52 -10.699 17.166 4.835 1.00 0.93 H new ATOM 0 HA ASP A 52 -9.236 15.717 2.635 1.00 1.11 H new ATOM 0 HB2 ASP A 52 -10.922 13.894 3.191 1.00 1.31 H new ATOM 0 HB3 ASP A 52 -9.710 14.161 4.429 1.00 1.31 H new ATOM 783 N ALA A 53 -11.315 17.703 2.221 1.00 1.21 N ATOM 784 CA ALA A 53 -12.320 18.344 1.319 1.00 1.39 C ATOM 785 C ALA A 53 -11.592 18.678 0.011 1.00 1.28 C ATOM 786 O ALA A 53 -12.067 18.382 -1.067 1.00 1.42 O ATOM 787 CB ALA A 53 -12.846 19.619 1.981 1.00 1.47 C ATOM 0 H ALA A 53 -10.752 18.352 2.771 1.00 1.21 H new ATOM 0 HA ALA A 53 -13.168 17.687 1.125 1.00 1.39 H new ATOM 0 HB1 ALA A 53 -13.580 20.092 1.328 1.00 1.47 H new ATOM 0 HB2 ALA A 53 -13.315 19.368 2.932 1.00 1.47 H new ATOM 0 HB3 ALA A 53 -12.018 20.307 2.155 1.00 1.47 H new ATOM 793 N THR A 54 -10.450 19.292 0.174 1.00 1.04 N ATOM 794 CA THR A 54 -9.573 19.708 -0.959 1.00 0.94 C ATOM 795 C THR A 54 -8.143 19.242 -0.598 1.00 0.75 C ATOM 796 O THR A 54 -7.168 19.939 -0.806 1.00 0.69 O ATOM 797 CB THR A 54 -9.707 21.259 -1.097 1.00 0.98 C ATOM 798 OG1 THR A 54 -8.724 21.650 -2.048 1.00 0.95 O ATOM 799 CG2 THR A 54 -9.350 22.007 0.203 1.00 0.97 C ATOM 0 H THR A 54 -10.074 19.532 1.091 1.00 1.04 H new ATOM 0 HA THR A 54 -9.840 19.270 -1.921 1.00 0.94 H new ATOM 0 HB THR A 54 -10.736 21.496 -1.365 1.00 0.98 H new ATOM 0 HG1 THR A 54 -7.871 21.219 -1.832 1.00 0.95 H new ATOM 0 HG21 THR A 54 -9.461 23.080 0.048 1.00 0.97 H new ATOM 0 HG22 THR A 54 -10.017 21.685 1.003 1.00 0.97 H new ATOM 0 HG23 THR A 54 -8.319 21.785 0.479 1.00 0.97 H new ATOM 807 N LYS A 55 -8.097 18.042 -0.068 1.00 0.77 N ATOM 808 CA LYS A 55 -6.839 17.349 0.374 1.00 0.73 C ATOM 809 C LYS A 55 -5.707 18.301 0.797 1.00 0.57 C ATOM 810 O LYS A 55 -4.584 18.271 0.327 1.00 0.62 O ATOM 811 CB LYS A 55 -6.378 16.417 -0.789 1.00 0.93 C ATOM 812 CG LYS A 55 -6.162 17.192 -2.117 1.00 0.98 C ATOM 813 CD LYS A 55 -5.717 16.200 -3.218 1.00 1.19 C ATOM 814 CE LYS A 55 -5.460 16.952 -4.538 1.00 1.32 C ATOM 815 NZ LYS A 55 -6.710 17.617 -5.012 1.00 1.55 N ATOM 0 H LYS A 55 -8.935 17.481 0.085 1.00 0.77 H new ATOM 0 HA LYS A 55 -7.068 16.780 1.275 1.00 0.73 H new ATOM 0 HB2 LYS A 55 -5.450 15.920 -0.507 1.00 0.93 H new ATOM 0 HB3 LYS A 55 -7.124 15.637 -0.944 1.00 0.93 H new ATOM 0 HG2 LYS A 55 -7.083 17.694 -2.413 1.00 0.98 H new ATOM 0 HG3 LYS A 55 -5.407 17.966 -1.982 1.00 0.98 H new ATOM 0 HD2 LYS A 55 -4.812 15.680 -2.905 1.00 1.19 H new ATOM 0 HD3 LYS A 55 -6.485 15.441 -3.367 1.00 1.19 H new ATOM 0 HE2 LYS A 55 -4.677 17.697 -4.393 1.00 1.32 H new ATOM 0 HE3 LYS A 55 -5.101 16.256 -5.296 1.00 1.32 H new ATOM 0 HZ1 LYS A 55 -6.598 17.899 -6.007 1.00 1.55 H new ATOM 0 HZ2 LYS A 55 -7.508 16.956 -4.928 1.00 1.55 H new ATOM 0 HZ3 LYS A 55 -6.896 18.460 -4.432 1.00 1.55 H new ATOM 829 N THR A 56 -6.106 19.130 1.720 1.00 0.41 N ATOM 830 CA THR A 56 -5.201 20.167 2.316 1.00 0.29 C ATOM 831 C THR A 56 -4.972 19.802 3.788 1.00 0.29 C ATOM 832 O THR A 56 -5.635 18.940 4.324 1.00 0.40 O ATOM 833 CB THR A 56 -5.915 21.528 2.141 1.00 0.39 C ATOM 834 OG1 THR A 56 -5.910 21.795 0.743 1.00 0.52 O ATOM 835 CG2 THR A 56 -5.166 22.719 2.737 1.00 0.48 C ATOM 0 H THR A 56 -7.052 19.136 2.102 1.00 0.41 H new ATOM 0 HA THR A 56 -4.224 20.220 1.836 1.00 0.29 H new ATOM 0 HB THR A 56 -6.886 21.439 2.628 1.00 0.39 H new ATOM 0 HG1 THR A 56 -6.251 21.014 0.260 1.00 0.52 H new ATOM 0 HG21 THR A 56 -5.739 23.631 2.568 1.00 0.48 H new ATOM 0 HG22 THR A 56 -5.034 22.567 3.808 1.00 0.48 H new ATOM 0 HG23 THR A 56 -4.190 22.810 2.260 1.00 0.48 H new ATOM 843 N PHE A 57 -4.030 20.466 4.403 1.00 0.28 N ATOM 844 CA PHE A 57 -3.711 20.199 5.839 1.00 0.29 C ATOM 845 C PHE A 57 -3.826 21.565 6.521 1.00 0.27 C ATOM 846 O PHE A 57 -3.718 22.575 5.855 1.00 0.33 O ATOM 847 CB PHE A 57 -2.302 19.613 5.870 1.00 0.31 C ATOM 848 CG PHE A 57 -2.187 18.496 6.916 1.00 0.31 C ATOM 849 CD1 PHE A 57 -2.324 18.746 8.261 1.00 0.34 C ATOM 850 CD2 PHE A 57 -1.956 17.195 6.495 1.00 0.43 C ATOM 851 CE1 PHE A 57 -2.237 17.721 9.179 1.00 0.42 C ATOM 852 CE2 PHE A 57 -1.868 16.167 7.409 1.00 0.53 C ATOM 853 CZ PHE A 57 -2.011 16.432 8.753 1.00 0.51 C ATOM 0 H PHE A 57 -3.460 21.191 3.967 1.00 0.28 H new ATOM 0 HA PHE A 57 -4.365 19.491 6.349 1.00 0.29 H new ATOM 0 HB2 PHE A 57 -2.047 19.220 4.886 1.00 0.31 H new ATOM 0 HB3 PHE A 57 -1.583 20.401 6.095 1.00 0.31 H new ATOM 0 HD1 PHE A 57 -2.502 19.755 8.602 1.00 0.34 H new ATOM 0 HD2 PHE A 57 -1.844 16.985 5.441 1.00 0.43 H new ATOM 0 HE1 PHE A 57 -2.346 17.930 10.233 1.00 0.42 H new ATOM 0 HE2 PHE A 57 -1.687 15.157 7.072 1.00 0.53 H new ATOM 0 HZ PHE A 57 -1.946 15.629 9.472 1.00 0.51 H new ATOM 863 N THR A 58 -4.040 21.613 7.808 1.00 0.27 N ATOM 864 CA THR A 58 -4.159 22.954 8.474 1.00 0.29 C ATOM 865 C THR A 58 -3.716 22.965 9.919 1.00 0.29 C ATOM 866 O THR A 58 -3.865 22.010 10.654 1.00 0.33 O ATOM 867 CB THR A 58 -5.576 23.432 8.541 1.00 0.31 C ATOM 868 OG1 THR A 58 -6.177 23.115 7.291 1.00 0.30 O ATOM 869 CG2 THR A 58 -5.685 24.964 8.635 1.00 0.38 C ATOM 0 H THR A 58 -4.137 20.804 8.421 1.00 0.27 H new ATOM 0 HA THR A 58 -3.521 23.584 7.854 1.00 0.29 H new ATOM 0 HB THR A 58 -6.036 22.972 9.416 1.00 0.31 H new ATOM 0 HG1 THR A 58 -7.111 23.411 7.293 1.00 0.30 H new ATOM 0 HG21 THR A 58 -6.735 25.252 8.681 1.00 0.38 H new ATOM 0 HG22 THR A 58 -5.174 25.311 9.533 1.00 0.38 H new ATOM 0 HG23 THR A 58 -5.223 25.416 7.758 1.00 0.38 H new ATOM 877 N VAL A 59 -3.196 24.104 10.246 1.00 0.33 N ATOM 878 CA VAL A 59 -2.706 24.360 11.607 1.00 0.35 C ATOM 879 C VAL A 59 -3.303 25.702 12.009 1.00 0.34 C ATOM 880 O VAL A 59 -3.088 26.719 11.384 1.00 0.41 O ATOM 881 CB VAL A 59 -1.208 24.358 11.524 1.00 0.33 C ATOM 882 CG1 VAL A 59 -0.703 25.346 10.534 1.00 0.34 C ATOM 883 CG2 VAL A 59 -0.573 24.539 12.900 1.00 0.42 C ATOM 0 H VAL A 59 -3.089 24.889 9.603 1.00 0.33 H new ATOM 0 HA VAL A 59 -2.991 23.622 12.357 1.00 0.35 H new ATOM 0 HB VAL A 59 -0.904 23.377 11.160 1.00 0.33 H new ATOM 0 HG11 VAL A 59 0.386 25.310 10.507 1.00 0.34 H new ATOM 0 HG12 VAL A 59 -1.098 25.107 9.547 1.00 0.34 H new ATOM 0 HG13 VAL A 59 -1.026 26.347 10.821 1.00 0.34 H new ATOM 0 HG21 VAL A 59 0.513 24.533 12.803 1.00 0.42 H new ATOM 0 HG22 VAL A 59 -0.894 25.489 13.327 1.00 0.42 H new ATOM 0 HG23 VAL A 59 -0.884 23.724 13.554 1.00 0.42 H new ATOM 893 N THR A 60 -4.062 25.645 13.056 1.00 0.35 N ATOM 894 CA THR A 60 -4.730 26.872 13.594 1.00 0.37 C ATOM 895 C THR A 60 -4.245 27.021 15.039 1.00 0.38 C ATOM 896 O THR A 60 -3.710 26.085 15.600 1.00 0.43 O ATOM 897 CB THR A 60 -6.269 26.692 13.582 1.00 0.45 C ATOM 898 OG1 THR A 60 -6.598 26.159 12.308 1.00 0.54 O ATOM 899 CG2 THR A 60 -7.020 28.035 13.606 1.00 0.56 C ATOM 0 H THR A 60 -4.257 24.790 13.577 1.00 0.35 H new ATOM 0 HA THR A 60 -4.489 27.748 12.992 1.00 0.37 H new ATOM 0 HB THR A 60 -6.539 26.085 14.446 1.00 0.45 H new ATOM 0 HG1 THR A 60 -7.206 25.398 12.419 1.00 0.54 H new ATOM 0 HG21 THR A 60 -8.094 27.851 13.596 1.00 0.56 H new ATOM 0 HG22 THR A 60 -6.754 28.585 14.509 1.00 0.56 H new ATOM 0 HG23 THR A 60 -6.744 28.622 12.730 1.00 0.56 H new ATOM 907 N GLU A 61 -4.446 28.182 15.604 1.00 0.41 N ATOM 908 CA GLU A 61 -4.017 28.428 17.007 1.00 0.45 C ATOM 909 C GLU A 61 -5.247 29.015 17.675 1.00 0.55 C ATOM 910 O GLU A 61 -6.304 29.084 17.074 1.00 0.61 O ATOM 911 CB GLU A 61 -2.826 29.425 16.994 1.00 0.43 C ATOM 912 CG GLU A 61 -1.835 29.085 18.144 1.00 0.43 C ATOM 913 CD GLU A 61 -1.116 27.722 17.929 1.00 0.37 C ATOM 914 OE1 GLU A 61 -1.309 27.101 16.893 1.00 0.39 O ATOM 915 OE2 GLU A 61 -0.389 27.367 18.841 1.00 0.49 O ATOM 0 H GLU A 61 -4.894 28.976 15.147 1.00 0.41 H new ATOM 0 HA GLU A 61 -3.675 27.538 17.534 1.00 0.45 H new ATOM 0 HB2 GLU A 61 -2.312 29.378 16.034 1.00 0.43 H new ATOM 0 HB3 GLU A 61 -3.193 30.445 17.109 1.00 0.43 H new ATOM 0 HG2 GLU A 61 -1.090 29.877 18.223 1.00 0.43 H new ATOM 0 HG3 GLU A 61 -2.376 29.061 19.090 1.00 0.43 H new ATOM 922 N LYS A 62 -5.078 29.422 18.902 1.00 0.60 N ATOM 923 CA LYS A 62 -6.219 30.025 19.655 1.00 0.71 C ATOM 924 C LYS A 62 -7.498 29.143 19.601 1.00 0.78 C ATOM 925 O LYS A 62 -8.496 29.550 19.037 1.00 0.80 O ATOM 926 CB LYS A 62 -6.442 31.418 19.025 1.00 0.71 C ATOM 927 CG LYS A 62 -5.302 32.374 19.442 1.00 0.73 C ATOM 928 CD LYS A 62 -5.503 33.746 18.754 1.00 0.81 C ATOM 929 CE LYS A 62 -4.377 34.719 19.157 1.00 0.92 C ATOM 930 NZ LYS A 62 -4.398 34.963 20.629 1.00 0.98 N ATOM 0 H LYS A 62 -4.200 29.364 19.418 1.00 0.60 H new ATOM 0 HA LYS A 62 -5.991 30.103 20.718 1.00 0.71 H new ATOM 0 HB2 LYS A 62 -6.478 31.334 17.939 1.00 0.71 H new ATOM 0 HB3 LYS A 62 -7.402 31.822 19.346 1.00 0.71 H new ATOM 0 HG2 LYS A 62 -5.293 32.496 20.525 1.00 0.73 H new ATOM 0 HG3 LYS A 62 -4.337 31.952 19.161 1.00 0.73 H new ATOM 0 HD2 LYS A 62 -5.513 33.619 17.671 1.00 0.81 H new ATOM 0 HD3 LYS A 62 -6.470 34.163 19.035 1.00 0.81 H new ATOM 0 HE2 LYS A 62 -3.411 34.307 18.865 1.00 0.92 H new ATOM 0 HE3 LYS A 62 -4.496 35.663 18.624 1.00 0.92 H new ATOM 0 HZ1 LYS A 62 -3.817 35.796 20.851 1.00 0.98 H new ATOM 0 HZ2 LYS A 62 -5.376 35.131 20.939 1.00 0.98 H new ATOM 0 HZ3 LYS A 62 -4.016 34.132 21.124 1.00 0.98 H new ATOM 944 N PRO A 63 -7.448 27.963 20.186 1.00 0.91 N ATOM 945 CA PRO A 63 -8.591 27.016 20.212 1.00 1.06 C ATOM 946 C PRO A 63 -9.398 27.277 21.498 1.00 1.17 C ATOM 947 O PRO A 63 -9.590 26.406 22.324 1.00 1.42 O ATOM 948 CB PRO A 63 -7.910 25.630 20.143 1.00 1.32 C ATOM 949 CG PRO A 63 -6.373 25.904 20.363 1.00 1.16 C ATOM 950 CD PRO A 63 -6.283 27.353 20.878 1.00 0.98 C ATOM 0 HA PRO A 63 -9.312 27.110 19.400 1.00 1.06 H new ATOM 0 HB2 PRO A 63 -8.303 24.961 20.909 1.00 1.32 H new ATOM 0 HB3 PRO A 63 -8.089 25.152 19.180 1.00 1.32 H new ATOM 0 HG2 PRO A 63 -5.949 25.204 21.083 1.00 1.16 H new ATOM 0 HG3 PRO A 63 -5.816 25.782 19.434 1.00 1.16 H new ATOM 0 HD2 PRO A 63 -6.368 27.413 21.963 1.00 0.98 H new ATOM 0 HD3 PRO A 63 -5.342 27.832 20.605 1.00 0.98 H new ATOM 958 N GLU A 64 -9.837 28.505 21.596 1.00 1.11 N ATOM 959 CA GLU A 64 -10.642 28.977 22.763 1.00 1.39 C ATOM 960 C GLU A 64 -12.000 29.551 22.315 1.00 1.40 C ATOM 961 O GLU A 64 -12.977 29.158 22.931 1.00 1.65 O ATOM 962 CB GLU A 64 -9.795 30.043 23.519 1.00 1.59 C ATOM 963 CG GLU A 64 -9.332 31.190 22.572 1.00 1.49 C ATOM 964 CD GLU A 64 -8.346 32.133 23.285 1.00 1.75 C ATOM 965 OE1 GLU A 64 -8.738 32.667 24.311 1.00 2.04 O ATOM 966 OE2 GLU A 64 -7.252 32.272 22.758 1.00 1.76 O ATOM 967 OXT GLU A 64 -11.994 30.347 21.390 1.00 1.30 O ATOM 0 H GLU A 64 -9.665 29.223 20.892 1.00 1.11 H new ATOM 0 HA GLU A 64 -10.869 28.141 23.424 1.00 1.39 H new ATOM 0 HB2 GLU A 64 -10.382 30.461 24.337 1.00 1.59 H new ATOM 0 HB3 GLU A 64 -8.923 29.565 23.965 1.00 1.59 H new ATOM 0 HG2 GLU A 64 -8.859 30.766 21.686 1.00 1.49 H new ATOM 0 HG3 GLU A 64 -10.199 31.756 22.230 1.00 1.49 H new TER 974 GLU A 64