USER MOD reduce.3.24.130724 H: found=0, std=0, add=522, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 523 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 18 CYS SG : rot 180:sc= 0.659 USER MOD Set 1.2: A 65 TYR OH : rot -12:sc= 0.683 USER MOD Set 2.1: A 4 THR OG1 : rot 15:sc= 0.677 USER MOD Set 2.2: A 6 TYR OH : rot 180:sc= 0.979 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -163:sc= 1.18 (180deg=0.85) USER MOD Single : A 11 SER OG : rot 6:sc= 0.4 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 CYS SG : rot 22:sc= 0.289 USER MOD Single : A 21 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0641) USER MOD Single : A 24 ASN : amide:sc= 0.751 K(o=0.75,f=-0.15) USER MOD Single : A 28 GLN : amide:sc= -0.107 X(o=-0.11,f=-0.16) USER MOD Single : A 33 ASN : amide:sc= 0.919 K(o=0.92,f=-0.41) USER MOD Single : A 34 GLN : amide:sc= -0.853 X(o=-0.85,f=-0.5) USER MOD Single : A 36 GLN : amide:sc= 1.21 K(o=1.2,f=-0.081) USER MOD Single : A 41 THR OG1 : rot -170:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0133) USER MOD Single : A 50 ASN : amide:sc= -1.03 X(o=-1,f=-0.56) USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 61 GLN : amide:sc= -0.542 X(o=-0.54,f=-0.15) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 71 GLN : amide:sc= 1.06 K(o=1.1,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 19 N THR A 4 -4.873 3.969 -12.729 1.00 0.59 N ATOM 20 CA THR A 4 -5.472 2.683 -12.424 1.00 0.44 C ATOM 21 C THR A 4 -5.365 2.468 -10.925 1.00 0.43 C ATOM 22 O THR A 4 -4.473 3.003 -10.264 1.00 0.50 O ATOM 23 CB THR A 4 -4.775 1.533 -13.163 1.00 0.52 C ATOM 24 OG1 THR A 4 -3.994 2.007 -14.229 1.00 0.96 O ATOM 25 CG2 THR A 4 -5.749 0.465 -13.665 1.00 1.01 C ATOM 0 HA THR A 4 -6.512 2.688 -12.752 1.00 0.44 H new ATOM 0 HB THR A 4 -4.125 1.060 -12.427 1.00 0.52 H new ATOM 0 HG1 THR A 4 -3.863 2.974 -14.134 1.00 0.96 H new ATOM 0 HG21 THR A 4 -5.195 -0.320 -14.179 1.00 1.01 H new ATOM 0 HG22 THR A 4 -6.286 0.036 -12.819 1.00 1.01 H new ATOM 0 HG23 THR A 4 -6.461 0.917 -14.355 1.00 1.01 H new ATOM 33 N ARG A 5 -6.261 1.636 -10.416 1.00 0.40 N ATOM 34 CA ARG A 5 -6.296 1.283 -9.018 1.00 0.43 C ATOM 35 C ARG A 5 -5.624 -0.062 -8.823 1.00 0.46 C ATOM 36 O ARG A 5 -5.825 -0.963 -9.629 1.00 0.74 O ATOM 37 CB ARG A 5 -7.739 1.205 -8.542 1.00 0.56 C ATOM 38 CG ARG A 5 -7.716 0.991 -7.028 1.00 0.73 C ATOM 39 CD ARG A 5 -9.122 1.132 -6.483 1.00 0.91 C ATOM 40 NE ARG A 5 -9.473 2.552 -6.387 1.00 1.88 N ATOM 41 CZ ARG A 5 -10.699 3.059 -6.271 1.00 2.57 C ATOM 42 NH1 ARG A 5 -11.761 2.243 -6.203 1.00 2.51 N ATOM 43 NH2 ARG A 5 -10.818 4.385 -6.224 1.00 3.93 N ATOM 0 H ARG A 5 -6.988 1.187 -10.973 1.00 0.40 H new ATOM 0 HA ARG A 5 -5.769 2.042 -8.440 1.00 0.43 H new ATOM 0 HB2 ARG A 5 -8.274 2.121 -8.791 1.00 0.56 H new ATOM 0 HB3 ARG A 5 -8.262 0.386 -9.036 1.00 0.56 H new ATOM 0 HG2 ARG A 5 -7.320 0.003 -6.795 1.00 0.73 H new ATOM 0 HG3 ARG A 5 -7.056 1.718 -6.556 1.00 0.73 H new ATOM 0 HD2 ARG A 5 -9.828 0.616 -7.133 1.00 0.91 H new ATOM 0 HD3 ARG A 5 -9.191 0.663 -5.501 1.00 0.91 H new ATOM 0 HE ARG A 5 -8.701 3.218 -6.411 1.00 1.88 H new ATOM 0 HH11 ARG A 5 -11.631 1.232 -6.240 1.00 2.51 H new ATOM 0 HH12 ARG A 5 -12.699 2.633 -6.114 1.00 2.51 H new ATOM 0 HH21 ARG A 5 -9.987 4.974 -6.277 1.00 3.93 H new ATOM 0 HH22 ARG A 5 -11.740 4.811 -6.135 1.00 3.93 H new ATOM 57 N TYR A 6 -4.880 -0.195 -7.728 1.00 0.31 N ATOM 58 CA TYR A 6 -4.283 -1.427 -7.248 1.00 0.31 C ATOM 59 C TYR A 6 -4.740 -1.673 -5.826 1.00 0.26 C ATOM 60 O TYR A 6 -4.539 -0.782 -5.003 1.00 0.40 O ATOM 61 CB TYR A 6 -2.775 -1.303 -7.342 1.00 0.33 C ATOM 62 CG TYR A 6 -2.270 -0.853 -8.682 1.00 0.44 C ATOM 63 CD1 TYR A 6 -2.844 -1.369 -9.854 1.00 1.55 C ATOM 64 CD2 TYR A 6 -1.312 0.166 -8.755 1.00 1.86 C ATOM 65 CE1 TYR A 6 -2.676 -0.686 -11.062 1.00 1.48 C ATOM 66 CE2 TYR A 6 -1.021 0.739 -9.995 1.00 1.96 C ATOM 67 CZ TYR A 6 -1.781 0.396 -11.126 1.00 0.65 C ATOM 68 OH TYR A 6 -1.663 1.116 -12.274 1.00 0.92 O ATOM 0 H TYR A 6 -4.669 0.599 -7.123 1.00 0.31 H new ATOM 0 HA TYR A 6 -4.595 -2.278 -7.853 1.00 0.31 H new ATOM 0 HB2 TYR A 6 -2.433 -0.599 -6.584 1.00 0.33 H new ATOM 0 HB3 TYR A 6 -2.328 -2.269 -7.105 1.00 0.33 H new ATOM 0 HD1 TYR A 6 -3.412 -2.287 -9.823 1.00 1.55 H new ATOM 0 HD2 TYR A 6 -0.805 0.504 -7.864 1.00 1.86 H new ATOM 0 HE1 TYR A 6 -3.229 -0.987 -11.939 1.00 1.48 H new ATOM 0 HE2 TYR A 6 -0.210 1.447 -10.085 1.00 1.96 H new ATOM 0 HH TYR A 6 -1.002 1.828 -12.147 1.00 0.92 H new ATOM 78 N SER A 7 -5.352 -2.835 -5.539 1.00 0.24 N ATOM 79 CA SER A 7 -5.617 -3.234 -4.165 1.00 0.27 C ATOM 80 C SER A 7 -4.541 -4.231 -3.714 1.00 0.28 C ATOM 81 O SER A 7 -3.908 -4.870 -4.552 1.00 0.33 O ATOM 82 CB SER A 7 -7.044 -3.787 -4.035 1.00 0.33 C ATOM 83 OG SER A 7 -7.415 -3.935 -2.674 1.00 2.04 O ATOM 0 H SER A 7 -5.667 -3.504 -6.242 1.00 0.24 H new ATOM 0 HA SER A 7 -5.563 -2.371 -3.501 1.00 0.27 H new ATOM 0 HB2 SER A 7 -7.743 -3.117 -4.534 1.00 0.33 H new ATOM 0 HB3 SER A 7 -7.111 -4.751 -4.540 1.00 0.33 H new ATOM 0 HG SER A 7 -8.328 -4.287 -2.620 1.00 2.04 H new ATOM 89 N TRP A 8 -4.342 -4.376 -2.401 1.00 0.28 N ATOM 90 CA TRP A 8 -3.642 -5.474 -1.742 1.00 0.33 C ATOM 91 C TRP A 8 -4.496 -5.900 -0.544 1.00 0.43 C ATOM 92 O TRP A 8 -5.379 -5.144 -0.128 1.00 0.58 O ATOM 93 CB TRP A 8 -2.269 -5.058 -1.191 1.00 0.31 C ATOM 94 CG TRP A 8 -1.246 -4.389 -2.061 1.00 0.36 C ATOM 95 CD1 TRP A 8 -0.060 -4.896 -2.438 1.00 0.57 C ATOM 96 CD2 TRP A 8 -1.301 -3.113 -2.736 1.00 0.42 C ATOM 97 NE1 TRP A 8 0.691 -3.882 -3.031 1.00 0.89 N ATOM 98 CE2 TRP A 8 0.023 -2.661 -2.991 1.00 0.86 C ATOM 99 CE3 TRP A 8 -2.145 -2.644 -3.749 1.00 0.72 C ATOM 100 CZ2 TRP A 8 0.137 -1.463 -3.747 1.00 1.06 C ATOM 101 CZ3 TRP A 8 -1.500 -2.464 -5.011 1.00 0.74 C ATOM 102 CH2 TRP A 8 -0.445 -1.559 -4.998 1.00 0.43 C ATOM 0 H TRP A 8 -4.687 -3.687 -1.733 1.00 0.28 H new ATOM 0 HA TRP A 8 -3.489 -6.266 -2.475 1.00 0.33 H new ATOM 0 HB2 TRP A 8 -2.454 -4.391 -0.349 1.00 0.31 H new ATOM 0 HB3 TRP A 8 -1.803 -5.957 -0.788 1.00 0.31 H new ATOM 0 HD1 TRP A 8 0.259 -5.919 -2.304 1.00 0.57 H new ATOM 0 HE1 TRP A 8 1.614 -4.018 -3.443 1.00 0.89 H new ATOM 0 HE3 TRP A 8 -3.193 -2.436 -3.591 1.00 0.72 H new ATOM 0 HZ2 TRP A 8 0.626 -0.572 -3.383 1.00 1.06 H new ATOM 0 HZ3 TRP A 8 -1.807 -2.989 -5.903 1.00 0.74 H new ATOM 0 HH2 TRP A 8 -0.119 -0.998 -5.861 1.00 0.43 H new ATOM 113 N LYS A 9 -4.170 -7.057 0.044 1.00 0.40 N ATOM 114 CA LYS A 9 -4.579 -7.450 1.387 1.00 0.33 C ATOM 115 C LYS A 9 -3.302 -7.460 2.214 1.00 0.40 C ATOM 116 O LYS A 9 -2.339 -8.092 1.780 1.00 0.67 O ATOM 117 CB LYS A 9 -5.164 -8.870 1.398 1.00 0.42 C ATOM 118 CG LYS A 9 -6.513 -8.970 0.682 1.00 1.74 C ATOM 119 CD LYS A 9 -6.364 -9.696 -0.656 1.00 1.39 C ATOM 120 CE LYS A 9 -6.378 -11.227 -0.564 1.00 1.23 C ATOM 121 NZ LYS A 9 -6.322 -11.833 -1.913 1.00 1.93 N ATOM 0 H LYS A 9 -3.597 -7.763 -0.420 1.00 0.40 H new ATOM 0 HA LYS A 9 -5.340 -6.769 1.768 1.00 0.33 H new ATOM 0 HB2 LYS A 9 -4.457 -9.551 0.925 1.00 0.42 H new ATOM 0 HB3 LYS A 9 -5.282 -9.200 2.430 1.00 0.42 H new ATOM 0 HG2 LYS A 9 -7.226 -9.502 1.312 1.00 1.74 H new ATOM 0 HG3 LYS A 9 -6.917 -7.971 0.516 1.00 1.74 H new ATOM 0 HD2 LYS A 9 -7.171 -9.379 -1.317 1.00 1.39 H new ATOM 0 HD3 LYS A 9 -5.429 -9.383 -1.121 1.00 1.39 H new ATOM 0 HE2 LYS A 9 -5.529 -11.568 0.029 1.00 1.23 H new ATOM 0 HE3 LYS A 9 -7.280 -11.557 -0.049 1.00 1.23 H new ATOM 0 HZ1 LYS A 9 -6.618 -12.829 -1.859 1.00 1.93 H new ATOM 0 HZ2 LYS A 9 -6.959 -11.317 -2.552 1.00 1.93 H new ATOM 0 HZ3 LYS A 9 -5.349 -11.780 -2.277 1.00 1.93 H new ATOM 135 N VAL A 10 -3.284 -6.773 3.357 1.00 0.34 N ATOM 136 CA VAL A 10 -2.142 -6.681 4.249 1.00 0.41 C ATOM 137 C VAL A 10 -2.412 -7.488 5.525 1.00 0.54 C ATOM 138 O VAL A 10 -3.556 -7.818 5.831 1.00 1.09 O ATOM 139 CB VAL A 10 -1.887 -5.197 4.575 1.00 0.47 C ATOM 140 CG1 VAL A 10 -0.436 -4.994 5.001 1.00 0.57 C ATOM 141 CG2 VAL A 10 -2.128 -4.280 3.373 1.00 0.49 C ATOM 0 H VAL A 10 -4.093 -6.251 3.692 1.00 0.34 H new ATOM 0 HA VAL A 10 -1.255 -7.097 3.771 1.00 0.41 H new ATOM 0 HB VAL A 10 -2.585 -4.940 5.372 1.00 0.47 H new ATOM 0 HG11 VAL A 10 -0.268 -3.941 5.229 1.00 0.57 H new ATOM 0 HG12 VAL A 10 -0.229 -5.595 5.887 1.00 0.57 H new ATOM 0 HG13 VAL A 10 0.227 -5.301 4.192 1.00 0.57 H new ATOM 0 HG21 VAL A 10 -1.934 -3.246 3.659 1.00 0.49 H new ATOM 0 HG22 VAL A 10 -1.460 -4.563 2.560 1.00 0.49 H new ATOM 0 HG23 VAL A 10 -3.162 -4.377 3.043 1.00 0.49 H new ATOM 151 N SER A 11 -1.364 -7.773 6.300 1.00 0.27 N ATOM 152 CA SER A 11 -1.484 -8.231 7.671 1.00 0.35 C ATOM 153 C SER A 11 -0.316 -7.659 8.468 1.00 0.43 C ATOM 154 O SER A 11 0.836 -7.994 8.188 1.00 0.61 O ATOM 155 CB SER A 11 -1.486 -9.763 7.728 1.00 0.47 C ATOM 156 OG SER A 11 -2.665 -10.286 7.145 1.00 1.39 O ATOM 0 H SER A 11 -0.399 -7.689 5.982 1.00 0.27 H new ATOM 0 HA SER A 11 -2.426 -7.888 8.100 1.00 0.35 H new ATOM 0 HB2 SER A 11 -0.613 -10.152 7.205 1.00 0.47 H new ATOM 0 HB3 SER A 11 -1.410 -10.093 8.764 1.00 0.47 H new ATOM 0 HG SER A 11 -3.187 -9.556 6.752 1.00 1.39 H new ATOM 162 N GLY A 12 -0.618 -6.801 9.448 1.00 0.46 N ATOM 163 CA GLY A 12 0.349 -6.344 10.440 1.00 0.59 C ATOM 164 C GLY A 12 0.075 -4.915 10.906 1.00 0.66 C ATOM 165 O GLY A 12 0.284 -4.592 12.070 1.00 0.80 O ATOM 0 H GLY A 12 -1.549 -6.404 9.572 1.00 0.46 H new ATOM 0 HA2 GLY A 12 0.328 -7.014 11.300 1.00 0.59 H new ATOM 0 HA3 GLY A 12 1.352 -6.399 10.018 1.00 0.59 H new ATOM 169 N MET A 13 -0.348 -4.044 9.985 1.00 0.69 N ATOM 170 CA MET A 13 -0.273 -2.601 10.205 1.00 0.99 C ATOM 171 C MET A 13 -1.204 -2.016 11.283 1.00 1.43 C ATOM 172 O MET A 13 -0.917 -0.921 11.751 1.00 3.31 O ATOM 173 CB MET A 13 -0.434 -1.852 8.875 1.00 0.99 C ATOM 174 CG MET A 13 -1.736 -2.188 8.135 1.00 1.14 C ATOM 175 SD MET A 13 -2.264 -0.904 6.975 1.00 1.48 S ATOM 176 CE MET A 13 -3.691 -1.713 6.227 1.00 1.80 C ATOM 0 H MET A 13 -0.744 -4.314 9.084 1.00 0.69 H new ATOM 0 HA MET A 13 0.723 -2.445 10.620 1.00 0.99 H new ATOM 0 HB2 MET A 13 -0.400 -0.779 9.065 1.00 0.99 H new ATOM 0 HB3 MET A 13 0.412 -2.088 8.230 1.00 0.99 H new ATOM 0 HG2 MET A 13 -1.604 -3.124 7.592 1.00 1.14 H new ATOM 0 HG3 MET A 13 -2.527 -2.353 8.866 1.00 1.14 H new ATOM 0 HE1 MET A 13 -4.136 -1.051 5.484 1.00 1.80 H new ATOM 0 HE2 MET A 13 -3.374 -2.638 5.746 1.00 1.80 H new ATOM 0 HE3 MET A 13 -4.427 -1.939 6.999 1.00 1.80 H new ATOM 186 N ASP A 14 -2.336 -2.651 11.606 1.00 0.82 N ATOM 187 CA ASP A 14 -3.460 -2.095 12.371 1.00 0.94 C ATOM 188 C ASP A 14 -3.085 -1.435 13.711 1.00 0.92 C ATOM 189 O ASP A 14 -3.270 -2.007 14.783 1.00 1.37 O ATOM 190 CB ASP A 14 -4.539 -3.170 12.556 1.00 1.49 C ATOM 191 CG ASP A 14 -5.781 -2.606 13.240 1.00 2.03 C ATOM 192 OD1 ASP A 14 -6.129 -1.446 12.923 1.00 2.90 O ATOM 193 OD2 ASP A 14 -6.368 -3.343 14.061 1.00 2.69 O ATOM 0 H ASP A 14 -2.503 -3.618 11.327 1.00 0.82 H new ATOM 0 HA ASP A 14 -3.848 -1.269 11.775 1.00 0.94 H new ATOM 0 HB2 ASP A 14 -4.813 -3.582 11.585 1.00 1.49 H new ATOM 0 HB3 ASP A 14 -4.137 -3.991 13.149 1.00 1.49 H new ATOM 198 N CYS A 15 -2.558 -0.211 13.631 1.00 0.64 N ATOM 199 CA CYS A 15 -2.195 0.642 14.760 1.00 0.74 C ATOM 200 C CYS A 15 -2.491 2.113 14.440 1.00 0.93 C ATOM 201 O CYS A 15 -3.618 2.571 14.606 1.00 2.26 O ATOM 202 CB CYS A 15 -0.720 0.437 15.153 1.00 0.74 C ATOM 203 SG CYS A 15 -0.498 -1.073 16.123 1.00 2.29 S ATOM 0 H CYS A 15 -2.364 0.232 12.733 1.00 0.64 H new ATOM 0 HA CYS A 15 -2.805 0.357 15.617 1.00 0.74 H new ATOM 0 HB2 CYS A 15 -0.106 0.387 14.254 1.00 0.74 H new ATOM 0 HB3 CYS A 15 -0.373 1.295 15.729 1.00 0.74 H new ATOM 0 HG CYS A 15 -1.493 -1.881 15.902 1.00 2.29 H new ATOM 209 N ALA A 16 -1.478 2.872 13.999 1.00 0.84 N ATOM 210 CA ALA A 16 -1.584 4.293 13.671 1.00 0.81 C ATOM 211 C ALA A 16 -0.335 4.726 12.905 1.00 0.95 C ATOM 212 O ALA A 16 -0.388 4.980 11.706 1.00 2.04 O ATOM 213 CB ALA A 16 -1.789 5.134 14.938 1.00 1.20 C ATOM 0 H ALA A 16 -0.539 2.500 13.858 1.00 0.84 H new ATOM 0 HA ALA A 16 -2.457 4.455 13.038 1.00 0.81 H new ATOM 0 HB1 ALA A 16 -1.865 6.187 14.667 1.00 1.20 H new ATOM 0 HB2 ALA A 16 -2.705 4.821 15.438 1.00 1.20 H new ATOM 0 HB3 ALA A 16 -0.942 4.992 15.610 1.00 1.20 H new ATOM 219 N ALA A 17 0.819 4.744 13.578 1.00 0.70 N ATOM 220 CA ALA A 17 2.107 5.077 12.968 1.00 0.61 C ATOM 221 C ALA A 17 2.394 4.225 11.725 1.00 0.48 C ATOM 222 O ALA A 17 3.040 4.671 10.773 1.00 0.53 O ATOM 223 CB ALA A 17 3.212 4.878 14.009 1.00 0.87 C ATOM 0 H ALA A 17 0.885 4.525 14.572 1.00 0.70 H new ATOM 0 HA ALA A 17 2.074 6.117 12.642 1.00 0.61 H new ATOM 0 HB1 ALA A 17 4.177 5.123 13.566 1.00 0.87 H new ATOM 0 HB2 ALA A 17 3.029 5.530 14.863 1.00 0.87 H new ATOM 0 HB3 ALA A 17 3.218 3.839 14.340 1.00 0.87 H new ATOM 229 N CYS A 18 1.896 2.988 11.730 1.00 0.41 N ATOM 230 CA CYS A 18 2.099 2.048 10.649 1.00 0.41 C ATOM 231 C CYS A 18 1.334 2.531 9.425 1.00 0.40 C ATOM 232 O CYS A 18 1.814 2.367 8.304 1.00 0.38 O ATOM 233 CB CYS A 18 1.616 0.665 11.066 1.00 0.51 C ATOM 234 SG CYS A 18 2.754 -0.081 12.261 1.00 1.79 S ATOM 0 H CYS A 18 1.336 2.615 12.497 1.00 0.41 H new ATOM 0 HA CYS A 18 3.160 1.983 10.409 1.00 0.41 H new ATOM 0 HB2 CYS A 18 0.620 0.739 11.503 1.00 0.51 H new ATOM 0 HB3 CYS A 18 1.532 0.024 10.188 1.00 0.51 H new ATOM 0 HG CYS A 18 2.317 -1.258 12.600 1.00 1.79 H new ATOM 240 N ALA A 19 0.172 3.172 9.634 1.00 0.48 N ATOM 241 CA ALA A 19 -0.579 3.741 8.533 1.00 0.56 C ATOM 242 C ALA A 19 0.310 4.730 7.794 1.00 0.56 C ATOM 243 O ALA A 19 0.389 4.686 6.568 1.00 0.60 O ATOM 244 CB ALA A 19 -1.881 4.417 8.979 1.00 0.72 C ATOM 0 H ALA A 19 -0.254 3.302 10.552 1.00 0.48 H new ATOM 0 HA ALA A 19 -0.875 2.925 7.873 1.00 0.56 H new ATOM 0 HB1 ALA A 19 -2.397 4.823 8.109 1.00 0.72 H new ATOM 0 HB2 ALA A 19 -2.521 3.685 9.471 1.00 0.72 H new ATOM 0 HB3 ALA A 19 -1.652 5.225 9.674 1.00 0.72 H new ATOM 250 N ARG A 20 1.030 5.579 8.542 1.00 0.55 N ATOM 251 CA ARG A 20 1.969 6.482 7.934 1.00 0.63 C ATOM 252 C ARG A 20 3.006 5.695 7.159 1.00 0.52 C ATOM 253 O ARG A 20 3.205 5.961 5.980 1.00 0.52 O ATOM 254 CB ARG A 20 2.606 7.499 8.860 1.00 0.77 C ATOM 255 CG ARG A 20 1.658 8.594 9.370 1.00 1.04 C ATOM 256 CD ARG A 20 0.493 8.067 10.213 1.00 1.26 C ATOM 257 NE ARG A 20 -0.308 9.168 10.761 1.00 1.30 N ATOM 258 CZ ARG A 20 -1.300 9.803 10.112 1.00 2.53 C ATOM 259 NH1 ARG A 20 -1.569 9.552 8.823 1.00 4.28 N ATOM 260 NH2 ARG A 20 -2.033 10.703 10.778 1.00 2.72 N ATOM 0 H ARG A 20 0.969 5.646 9.558 1.00 0.55 H new ATOM 0 HA ARG A 20 1.382 7.101 7.255 1.00 0.63 H new ATOM 0 HB2 ARG A 20 3.026 6.974 9.718 1.00 0.77 H new ATOM 0 HB3 ARG A 20 3.437 7.973 8.338 1.00 0.77 H new ATOM 0 HG2 ARG A 20 2.229 9.307 9.964 1.00 1.04 H new ATOM 0 HG3 ARG A 20 1.257 9.140 8.516 1.00 1.04 H new ATOM 0 HD2 ARG A 20 -0.139 7.423 9.602 1.00 1.26 H new ATOM 0 HD3 ARG A 20 0.879 7.454 11.028 1.00 1.26 H new ATOM 0 HE ARG A 20 -0.095 9.476 11.710 1.00 1.30 H new ATOM 0 HH11 ARG A 20 -1.015 8.865 8.311 1.00 4.28 H new ATOM 0 HH12 ARG A 20 -2.327 10.048 8.354 1.00 4.28 H new ATOM 0 HH21 ARG A 20 -1.835 10.896 11.760 1.00 2.72 H new ATOM 0 HH22 ARG A 20 -2.790 11.196 10.304 1.00 2.72 H new ATOM 274 N LYS A 21 3.662 4.722 7.789 1.00 0.43 N ATOM 275 CA LYS A 21 4.625 3.898 7.070 1.00 0.37 C ATOM 276 C LYS A 21 4.070 3.425 5.722 1.00 0.29 C ATOM 277 O LYS A 21 4.747 3.582 4.708 1.00 0.32 O ATOM 278 CB LYS A 21 5.113 2.738 7.944 1.00 0.42 C ATOM 279 CG LYS A 21 6.571 2.934 8.375 1.00 1.00 C ATOM 280 CD LYS A 21 6.720 4.128 9.332 1.00 0.99 C ATOM 281 CE LYS A 21 8.186 4.557 9.495 1.00 1.96 C ATOM 282 NZ LYS A 21 8.719 5.216 8.284 1.00 3.38 N ATOM 0 H LYS A 21 3.547 4.490 8.775 1.00 0.43 H new ATOM 0 HA LYS A 21 5.494 4.515 6.843 1.00 0.37 H new ATOM 0 HB2 LYS A 21 4.479 2.655 8.827 1.00 0.42 H new ATOM 0 HB3 LYS A 21 5.018 1.802 7.394 1.00 0.42 H new ATOM 0 HG2 LYS A 21 6.932 2.028 8.862 1.00 1.00 H new ATOM 0 HG3 LYS A 21 7.194 3.092 7.494 1.00 1.00 H new ATOM 0 HD2 LYS A 21 6.136 4.968 8.956 1.00 0.99 H new ATOM 0 HD3 LYS A 21 6.309 3.865 10.307 1.00 0.99 H new ATOM 0 HE2 LYS A 21 8.270 5.237 10.342 1.00 1.96 H new ATOM 0 HE3 LYS A 21 8.794 3.682 9.727 1.00 1.96 H new ATOM 0 HZ1 LYS A 21 9.639 5.650 8.501 1.00 3.38 H new ATOM 0 HZ2 LYS A 21 8.839 4.511 7.529 1.00 3.38 H new ATOM 0 HZ3 LYS A 21 8.055 5.951 7.968 1.00 3.38 H new ATOM 296 N VAL A 22 2.838 2.914 5.681 1.00 0.30 N ATOM 297 CA VAL A 22 2.226 2.519 4.431 1.00 0.38 C ATOM 298 C VAL A 22 2.040 3.695 3.471 1.00 0.37 C ATOM 299 O VAL A 22 2.495 3.634 2.332 1.00 0.46 O ATOM 300 CB VAL A 22 0.866 1.880 4.689 1.00 0.43 C ATOM 301 CG1 VAL A 22 0.276 1.529 3.327 1.00 0.59 C ATOM 302 CG2 VAL A 22 0.957 0.586 5.501 1.00 0.45 C ATOM 0 H VAL A 22 2.253 2.768 6.503 1.00 0.30 H new ATOM 0 HA VAL A 22 2.904 1.804 3.965 1.00 0.38 H new ATOM 0 HB VAL A 22 0.260 2.584 5.259 1.00 0.43 H new ATOM 0 HG11 VAL A 22 -0.702 1.067 3.462 1.00 0.59 H new ATOM 0 HG12 VAL A 22 0.170 2.436 2.732 1.00 0.59 H new ATOM 0 HG13 VAL A 22 0.938 0.833 2.812 1.00 0.59 H new ATOM 0 HG21 VAL A 22 -0.043 0.180 5.651 1.00 0.45 H new ATOM 0 HG22 VAL A 22 1.566 -0.140 4.962 1.00 0.45 H new ATOM 0 HG23 VAL A 22 1.413 0.795 6.469 1.00 0.45 H new ATOM 312 N GLU A 23 1.312 4.738 3.875 1.00 0.35 N ATOM 313 CA GLU A 23 0.960 5.793 2.937 1.00 0.41 C ATOM 314 C GLU A 23 2.262 6.394 2.400 1.00 0.38 C ATOM 315 O GLU A 23 2.448 6.574 1.204 1.00 0.42 O ATOM 316 CB GLU A 23 -0.031 6.799 3.549 1.00 0.49 C ATOM 317 CG GLU A 23 0.543 7.551 4.754 1.00 0.50 C ATOM 318 CD GLU A 23 -0.516 8.365 5.501 1.00 0.86 C ATOM 319 OE1 GLU A 23 -1.283 9.059 4.804 1.00 1.37 O ATOM 320 OE2 GLU A 23 -0.530 8.319 6.755 1.00 2.25 O ATOM 0 H GLU A 23 0.964 4.870 4.825 1.00 0.35 H new ATOM 0 HA GLU A 23 0.408 5.397 2.085 1.00 0.41 H new ATOM 0 HB2 GLU A 23 -0.326 7.519 2.786 1.00 0.49 H new ATOM 0 HB3 GLU A 23 -0.934 6.270 3.855 1.00 0.49 H new ATOM 0 HG2 GLU A 23 0.997 6.836 5.440 1.00 0.50 H new ATOM 0 HG3 GLU A 23 1.337 8.218 4.417 1.00 0.50 H new ATOM 327 N ASN A 24 3.236 6.584 3.281 1.00 0.30 N ATOM 328 CA ASN A 24 4.553 7.083 2.936 1.00 0.29 C ATOM 329 C ASN A 24 5.282 6.102 2.011 1.00 0.29 C ATOM 330 O ASN A 24 5.957 6.544 1.079 1.00 0.34 O ATOM 331 CB ASN A 24 5.348 7.368 4.209 1.00 0.38 C ATOM 332 CG ASN A 24 4.861 8.620 4.951 1.00 0.50 C ATOM 333 OD1 ASN A 24 5.544 9.637 4.968 1.00 0.77 O ATOM 334 ND2 ASN A 24 3.686 8.560 5.574 1.00 0.46 N ATOM 0 H ASN A 24 3.126 6.390 4.276 1.00 0.30 H new ATOM 0 HA ASN A 24 4.450 8.019 2.387 1.00 0.29 H new ATOM 0 HB2 ASN A 24 5.279 6.508 4.875 1.00 0.38 H new ATOM 0 HB3 ASN A 24 6.401 7.490 3.954 1.00 0.38 H new ATOM 0 HD21 ASN A 24 3.335 9.373 6.081 1.00 0.46 H new ATOM 0 HD22 ASN A 24 3.136 7.701 5.545 1.00 0.46 H new ATOM 341 N ALA A 25 5.144 4.787 2.238 1.00 0.31 N ATOM 342 CA ALA A 25 5.664 3.750 1.346 1.00 0.38 C ATOM 343 C ALA A 25 5.215 3.961 -0.099 1.00 0.37 C ATOM 344 O ALA A 25 5.934 3.569 -1.015 1.00 0.42 O ATOM 345 CB ALA A 25 5.306 2.337 1.825 1.00 0.55 C ATOM 0 H ALA A 25 4.662 4.414 3.056 1.00 0.31 H new ATOM 0 HA ALA A 25 6.750 3.841 1.376 1.00 0.38 H new ATOM 0 HB1 ALA A 25 5.714 1.603 1.130 1.00 0.55 H new ATOM 0 HB2 ALA A 25 5.727 2.171 2.817 1.00 0.55 H new ATOM 0 HB3 ALA A 25 4.222 2.231 1.869 1.00 0.55 H new ATOM 351 N VAL A 26 4.049 4.581 -0.314 1.00 0.36 N ATOM 352 CA VAL A 26 3.547 4.859 -1.647 1.00 0.39 C ATOM 353 C VAL A 26 3.829 6.296 -2.089 1.00 0.38 C ATOM 354 O VAL A 26 4.218 6.539 -3.229 1.00 0.41 O ATOM 355 CB VAL A 26 2.071 4.473 -1.749 1.00 0.45 C ATOM 356 CG1 VAL A 26 1.860 3.040 -1.247 1.00 1.55 C ATOM 357 CG2 VAL A 26 1.023 5.364 -1.086 1.00 2.05 C ATOM 0 H VAL A 26 3.435 4.900 0.435 1.00 0.36 H new ATOM 0 HA VAL A 26 4.094 4.236 -2.355 1.00 0.39 H new ATOM 0 HB VAL A 26 1.889 4.600 -2.816 1.00 0.45 H new ATOM 0 HG11 VAL A 26 0.805 2.779 -1.325 1.00 1.55 H new ATOM 0 HG12 VAL A 26 2.450 2.352 -1.852 1.00 1.55 H new ATOM 0 HG13 VAL A 26 2.175 2.969 -0.206 1.00 1.55 H new ATOM 0 HG21 VAL A 26 0.031 4.946 -1.255 1.00 2.05 H new ATOM 0 HG22 VAL A 26 1.217 5.418 -0.015 1.00 2.05 H new ATOM 0 HG23 VAL A 26 1.073 6.365 -1.515 1.00 2.05 H new ATOM 367 N ARG A 27 3.664 7.262 -1.184 1.00 0.33 N ATOM 368 CA ARG A 27 3.859 8.676 -1.499 1.00 0.34 C ATOM 369 C ARG A 27 5.291 8.916 -1.976 1.00 0.33 C ATOM 370 O ARG A 27 5.541 9.813 -2.776 1.00 0.39 O ATOM 371 CB ARG A 27 3.545 9.577 -0.295 1.00 0.34 C ATOM 372 CG ARG A 27 2.053 9.599 0.073 1.00 0.52 C ATOM 373 CD ARG A 27 1.747 10.595 1.199 1.00 0.85 C ATOM 374 NE ARG A 27 1.975 11.990 0.789 1.00 1.41 N ATOM 375 CZ ARG A 27 1.179 12.700 -0.028 1.00 2.70 C ATOM 376 NH1 ARG A 27 0.074 12.142 -0.537 1.00 3.58 N ATOM 377 NH2 ARG A 27 1.494 13.963 -0.336 1.00 3.68 N ATOM 0 H ARG A 27 3.393 7.086 -0.217 1.00 0.33 H new ATOM 0 HA ARG A 27 3.163 8.936 -2.297 1.00 0.34 H new ATOM 0 HB2 ARG A 27 4.120 9.235 0.566 1.00 0.34 H new ATOM 0 HB3 ARG A 27 3.873 10.593 -0.514 1.00 0.34 H new ATOM 0 HG2 ARG A 27 1.467 9.859 -0.809 1.00 0.52 H new ATOM 0 HG3 ARG A 27 1.742 8.600 0.379 1.00 0.52 H new ATOM 0 HD2 ARG A 27 0.710 10.476 1.514 1.00 0.85 H new ATOM 0 HD3 ARG A 27 2.371 10.366 2.063 1.00 0.85 H new ATOM 0 HE ARG A 27 2.805 12.456 1.155 1.00 1.41 H new ATOM 0 HH11 ARG A 27 -0.164 11.178 -0.305 1.00 3.58 H new ATOM 0 HH12 ARG A 27 -0.530 12.681 -1.157 1.00 3.58 H new ATOM 0 HH21 ARG A 27 2.338 14.387 0.049 1.00 3.68 H new ATOM 0 HH22 ARG A 27 0.890 14.502 -0.956 1.00 3.68 H new ATOM 391 N GLN A 28 6.230 8.106 -1.482 1.00 0.31 N ATOM 392 CA GLN A 28 7.635 8.191 -1.851 1.00 0.33 C ATOM 393 C GLN A 28 7.919 7.806 -3.309 1.00 0.32 C ATOM 394 O GLN A 28 9.043 8.004 -3.759 1.00 0.35 O ATOM 395 CB GLN A 28 8.492 7.409 -0.854 1.00 0.36 C ATOM 396 CG GLN A 28 8.289 5.895 -0.972 1.00 0.36 C ATOM 397 CD GLN A 28 8.968 5.168 0.182 1.00 0.44 C ATOM 398 OE1 GLN A 28 9.859 4.350 -0.014 1.00 0.53 O ATOM 399 NE2 GLN A 28 8.558 5.481 1.406 1.00 0.58 N ATOM 0 H GLN A 28 6.029 7.367 -0.808 1.00 0.31 H new ATOM 0 HA GLN A 28 7.917 9.242 -1.794 1.00 0.33 H new ATOM 0 HB2 GLN A 28 9.543 7.646 -1.018 1.00 0.36 H new ATOM 0 HB3 GLN A 28 8.248 7.728 0.159 1.00 0.36 H new ATOM 0 HG2 GLN A 28 7.223 5.665 -0.976 1.00 0.36 H new ATOM 0 HG3 GLN A 28 8.695 5.542 -1.920 1.00 0.36 H new ATOM 0 HE21 GLN A 28 7.814 6.166 1.535 1.00 0.58 H new ATOM 0 HE22 GLN A 28 8.988 5.036 2.217 1.00 0.58 H new ATOM 408 N LEU A 29 6.967 7.171 -4.012 1.00 0.29 N ATOM 409 CA LEU A 29 7.133 6.796 -5.413 1.00 0.33 C ATOM 410 C LEU A 29 7.141 8.041 -6.302 1.00 0.37 C ATOM 411 O LEU A 29 8.036 8.876 -6.218 1.00 0.52 O ATOM 412 CB LEU A 29 6.081 5.771 -5.815 1.00 0.30 C ATOM 413 CG LEU A 29 6.196 4.515 -4.951 1.00 0.37 C ATOM 414 CD1 LEU A 29 5.652 3.361 -5.768 1.00 0.45 C ATOM 415 CD2 LEU A 29 7.616 4.122 -4.522 1.00 0.84 C ATOM 0 H LEU A 29 6.064 6.906 -3.619 1.00 0.29 H new ATOM 0 HA LEU A 29 8.101 6.315 -5.552 1.00 0.33 H new ATOM 0 HB2 LEU A 29 5.086 6.202 -5.708 1.00 0.30 H new ATOM 0 HB3 LEU A 29 6.204 5.509 -6.866 1.00 0.30 H new ATOM 0 HG LEU A 29 5.650 4.733 -4.033 1.00 0.37 H new ATOM 0 HD11 LEU A 29 5.716 2.441 -5.186 1.00 0.45 H new ATOM 0 HD12 LEU A 29 4.611 3.556 -6.025 1.00 0.45 H new ATOM 0 HD13 LEU A 29 6.237 3.254 -6.681 1.00 0.45 H new ATOM 0 HD21 LEU A 29 7.575 3.218 -3.914 1.00 0.84 H new ATOM 0 HD22 LEU A 29 8.225 3.937 -5.407 1.00 0.84 H new ATOM 0 HD23 LEU A 29 8.057 4.931 -3.940 1.00 0.84 H new ATOM 427 N ALA A 30 6.145 8.157 -7.180 1.00 0.32 N ATOM 428 CA ALA A 30 6.045 9.253 -8.137 1.00 0.34 C ATOM 429 C ALA A 30 4.730 9.135 -8.894 1.00 0.34 C ATOM 430 O ALA A 30 3.983 10.099 -9.016 1.00 0.36 O ATOM 431 CB ALA A 30 7.221 9.215 -9.124 1.00 0.36 C ATOM 0 H ALA A 30 5.380 7.486 -7.246 1.00 0.32 H new ATOM 0 HA ALA A 30 6.078 10.201 -7.600 1.00 0.34 H new ATOM 0 HB1 ALA A 30 7.130 10.040 -9.831 1.00 0.36 H new ATOM 0 HB2 ALA A 30 8.159 9.308 -8.576 1.00 0.36 H new ATOM 0 HB3 ALA A 30 7.210 8.270 -9.667 1.00 0.36 H new ATOM 437 N GLY A 31 4.463 7.931 -9.404 1.00 0.34 N ATOM 438 CA GLY A 31 3.291 7.678 -10.241 1.00 0.36 C ATOM 439 C GLY A 31 2.015 7.437 -9.428 1.00 0.33 C ATOM 440 O GLY A 31 0.911 7.451 -9.970 1.00 0.44 O ATOM 0 H GLY A 31 5.049 7.110 -9.249 1.00 0.34 H new ATOM 0 HA2 GLY A 31 3.136 8.528 -10.906 1.00 0.36 H new ATOM 0 HA3 GLY A 31 3.483 6.810 -10.872 1.00 0.36 H new ATOM 444 N VAL A 32 2.168 7.186 -8.124 1.00 0.26 N ATOM 445 CA VAL A 32 1.072 7.158 -7.168 1.00 0.25 C ATOM 446 C VAL A 32 0.408 8.534 -7.129 1.00 0.30 C ATOM 447 O VAL A 32 1.112 9.535 -7.013 1.00 0.40 O ATOM 448 CB VAL A 32 1.628 6.770 -5.788 1.00 0.30 C ATOM 449 CG1 VAL A 32 0.553 6.896 -4.698 1.00 0.42 C ATOM 450 CG2 VAL A 32 2.162 5.335 -5.839 1.00 0.31 C ATOM 0 H VAL A 32 3.077 6.994 -7.702 1.00 0.26 H new ATOM 0 HA VAL A 32 0.322 6.423 -7.461 1.00 0.25 H new ATOM 0 HB VAL A 32 2.438 7.455 -5.537 1.00 0.30 H new ATOM 0 HG11 VAL A 32 0.977 6.615 -3.734 1.00 0.42 H new ATOM 0 HG12 VAL A 32 0.200 7.926 -4.652 1.00 0.42 H new ATOM 0 HG13 VAL A 32 -0.282 6.236 -4.933 1.00 0.42 H new ATOM 0 HG21 VAL A 32 2.557 5.059 -4.861 1.00 0.31 H new ATOM 0 HG22 VAL A 32 1.354 4.655 -6.110 1.00 0.31 H new ATOM 0 HG23 VAL A 32 2.956 5.269 -6.583 1.00 0.31 H new ATOM 460 N ASN A 33 -0.927 8.587 -7.193 1.00 0.29 N ATOM 461 CA ASN A 33 -1.659 9.842 -7.159 1.00 0.36 C ATOM 462 C ASN A 33 -2.415 9.908 -5.837 1.00 0.35 C ATOM 463 O ASN A 33 -2.203 10.800 -5.019 1.00 0.75 O ATOM 464 CB ASN A 33 -2.679 9.910 -8.300 1.00 0.68 C ATOM 465 CG ASN A 33 -2.217 9.483 -9.681 1.00 0.91 C ATOM 466 OD1 ASN A 33 -1.194 9.932 -10.184 1.00 2.28 O ATOM 467 ND2 ASN A 33 -3.041 8.651 -10.312 1.00 0.75 N ATOM 0 H ASN A 33 -1.521 7.761 -7.269 1.00 0.29 H new ATOM 0 HA ASN A 33 -0.957 10.669 -7.265 1.00 0.36 H new ATOM 0 HB2 ASN A 33 -3.533 9.291 -8.025 1.00 0.68 H new ATOM 0 HB3 ASN A 33 -3.039 10.937 -8.368 1.00 0.68 H new ATOM 0 HD21 ASN A 33 -2.835 8.355 -11.266 1.00 0.75 H new ATOM 0 HD22 ASN A 33 -3.879 8.309 -9.842 1.00 0.75 H new ATOM 474 N GLN A 34 -3.314 8.937 -5.651 1.00 0.39 N ATOM 475 CA GLN A 34 -4.203 8.808 -4.518 1.00 0.46 C ATOM 476 C GLN A 34 -3.885 7.478 -3.833 1.00 0.42 C ATOM 477 O GLN A 34 -3.295 6.576 -4.429 1.00 0.99 O ATOM 478 CB GLN A 34 -5.666 8.849 -4.997 1.00 0.75 C ATOM 479 CG GLN A 34 -6.163 10.223 -5.470 1.00 1.14 C ATOM 480 CD GLN A 34 -5.665 10.656 -6.850 1.00 1.44 C ATOM 481 OE1 GLN A 34 -5.082 11.724 -6.984 1.00 3.03 O ATOM 482 NE2 GLN A 34 -5.903 9.872 -7.903 1.00 0.95 N ATOM 0 H GLN A 34 -3.439 8.185 -6.329 1.00 0.39 H new ATOM 0 HA GLN A 34 -4.064 9.629 -3.814 1.00 0.46 H new ATOM 0 HB2 GLN A 34 -5.784 8.137 -5.814 1.00 0.75 H new ATOM 0 HB3 GLN A 34 -6.307 8.509 -4.184 1.00 0.75 H new ATOM 0 HG2 GLN A 34 -7.253 10.213 -5.481 1.00 1.14 H new ATOM 0 HG3 GLN A 34 -5.859 10.973 -4.740 1.00 1.14 H new ATOM 0 HE21 GLN A 34 -6.390 8.984 -7.778 1.00 0.95 H new ATOM 0 HE22 GLN A 34 -5.598 10.160 -8.833 1.00 0.95 H new ATOM 491 N VAL A 35 -4.280 7.357 -2.570 1.00 0.42 N ATOM 492 CA VAL A 35 -4.044 6.185 -1.745 1.00 0.33 C ATOM 493 C VAL A 35 -5.202 6.038 -0.764 1.00 0.39 C ATOM 494 O VAL A 35 -5.685 7.035 -0.233 1.00 0.59 O ATOM 495 CB VAL A 35 -2.675 6.299 -1.047 1.00 0.50 C ATOM 496 CG1 VAL A 35 -2.501 7.602 -0.252 1.00 1.60 C ATOM 497 CG2 VAL A 35 -2.429 5.105 -0.117 1.00 1.34 C ATOM 0 H VAL A 35 -4.787 8.095 -2.081 1.00 0.42 H new ATOM 0 HA VAL A 35 -4.005 5.282 -2.354 1.00 0.33 H new ATOM 0 HB VAL A 35 -1.939 6.304 -1.851 1.00 0.50 H new ATOM 0 HG11 VAL A 35 -1.515 7.616 0.213 1.00 1.60 H new ATOM 0 HG12 VAL A 35 -2.597 8.454 -0.925 1.00 1.60 H new ATOM 0 HG13 VAL A 35 -3.268 7.662 0.521 1.00 1.60 H new ATOM 0 HG21 VAL A 35 -1.456 5.212 0.362 1.00 1.34 H new ATOM 0 HG22 VAL A 35 -3.207 5.071 0.645 1.00 1.34 H new ATOM 0 HG23 VAL A 35 -2.449 4.182 -0.697 1.00 1.34 H new ATOM 507 N GLN A 36 -5.661 4.802 -0.552 1.00 0.34 N ATOM 508 CA GLN A 36 -6.670 4.439 0.420 1.00 0.48 C ATOM 509 C GLN A 36 -6.119 3.325 1.309 1.00 0.31 C ATOM 510 O GLN A 36 -6.240 2.137 1.000 1.00 0.43 O ATOM 511 CB GLN A 36 -7.928 3.990 -0.316 1.00 0.87 C ATOM 512 CG GLN A 36 -8.624 5.171 -0.993 1.00 1.03 C ATOM 513 CD GLN A 36 -8.970 4.861 -2.452 1.00 1.21 C ATOM 514 OE1 GLN A 36 -9.943 4.166 -2.734 1.00 1.88 O ATOM 515 NE2 GLN A 36 -8.145 5.343 -3.380 1.00 1.43 N ATOM 0 H GLN A 36 -5.319 4.000 -1.081 1.00 0.34 H new ATOM 0 HA GLN A 36 -6.927 5.290 1.051 1.00 0.48 H new ATOM 0 HB2 GLN A 36 -7.667 3.241 -1.064 1.00 0.87 H new ATOM 0 HB3 GLN A 36 -8.613 3.515 0.386 1.00 0.87 H new ATOM 0 HG2 GLN A 36 -9.534 5.419 -0.447 1.00 1.03 H new ATOM 0 HG3 GLN A 36 -7.978 6.048 -0.950 1.00 1.03 H new ATOM 0 HE21 GLN A 36 -7.348 5.917 -3.105 1.00 1.43 H new ATOM 0 HE22 GLN A 36 -8.311 5.139 -4.365 1.00 1.43 H new ATOM 524 N VAL A 37 -5.574 3.741 2.449 1.00 0.23 N ATOM 525 CA VAL A 37 -5.191 2.865 3.549 1.00 0.25 C ATOM 526 C VAL A 37 -6.383 2.804 4.509 1.00 0.28 C ATOM 527 O VAL A 37 -6.629 3.761 5.239 1.00 0.45 O ATOM 528 CB VAL A 37 -3.959 3.437 4.289 1.00 0.40 C ATOM 529 CG1 VAL A 37 -3.414 2.410 5.293 1.00 2.04 C ATOM 530 CG2 VAL A 37 -2.855 3.912 3.338 1.00 1.83 C ATOM 0 H VAL A 37 -5.382 4.725 2.637 1.00 0.23 H new ATOM 0 HA VAL A 37 -4.931 1.874 3.176 1.00 0.25 H new ATOM 0 HB VAL A 37 -4.297 4.321 4.830 1.00 0.40 H new ATOM 0 HG11 VAL A 37 -2.547 2.827 5.806 1.00 2.04 H new ATOM 0 HG12 VAL A 37 -4.187 2.170 6.023 1.00 2.04 H new ATOM 0 HG13 VAL A 37 -3.121 1.504 4.763 1.00 2.04 H new ATOM 0 HG21 VAL A 37 -2.018 4.302 3.918 1.00 1.83 H new ATOM 0 HG22 VAL A 37 -2.515 3.075 2.728 1.00 1.83 H new ATOM 0 HG23 VAL A 37 -3.245 4.697 2.691 1.00 1.83 H new ATOM 540 N LEU A 38 -7.150 1.706 4.495 1.00 0.29 N ATOM 541 CA LEU A 38 -8.287 1.517 5.367 1.00 0.32 C ATOM 542 C LEU A 38 -7.954 0.367 6.322 1.00 0.35 C ATOM 543 O LEU A 38 -7.985 -0.800 5.926 1.00 0.46 O ATOM 544 CB LEU A 38 -9.517 1.255 4.489 1.00 0.39 C ATOM 545 CG LEU A 38 -10.731 0.807 5.302 1.00 0.44 C ATOM 546 CD1 LEU A 38 -11.142 1.824 6.375 1.00 0.48 C ATOM 547 CD2 LEU A 38 -11.920 0.541 4.373 1.00 0.51 C ATOM 0 H LEU A 38 -6.985 0.921 3.865 1.00 0.29 H new ATOM 0 HA LEU A 38 -8.511 2.392 5.978 1.00 0.32 H new ATOM 0 HB2 LEU A 38 -9.767 2.162 3.939 1.00 0.39 H new ATOM 0 HB3 LEU A 38 -9.276 0.491 3.750 1.00 0.39 H new ATOM 0 HG LEU A 38 -10.439 -0.109 5.816 1.00 0.44 H new ATOM 0 HD11 LEU A 38 -12.009 1.449 6.918 1.00 0.48 H new ATOM 0 HD12 LEU A 38 -10.316 1.974 7.070 1.00 0.48 H new ATOM 0 HD13 LEU A 38 -11.393 2.772 5.900 1.00 0.48 H new ATOM 0 HD21 LEU A 38 -12.779 0.222 4.964 1.00 0.51 H new ATOM 0 HD22 LEU A 38 -12.170 1.453 3.832 1.00 0.51 H new ATOM 0 HD23 LEU A 38 -11.658 -0.242 3.662 1.00 0.51 H new ATOM 559 N PHE A 39 -7.629 0.710 7.573 1.00 0.57 N ATOM 560 CA PHE A 39 -7.381 -0.273 8.620 1.00 0.72 C ATOM 561 C PHE A 39 -8.607 -1.144 8.874 1.00 0.92 C ATOM 562 O PHE A 39 -9.721 -0.799 8.472 1.00 1.51 O ATOM 563 CB PHE A 39 -7.020 0.417 9.944 1.00 1.15 C ATOM 564 CG PHE A 39 -5.672 1.092 10.035 1.00 0.71 C ATOM 565 CD1 PHE A 39 -4.518 0.374 9.672 1.00 2.47 C ATOM 566 CD2 PHE A 39 -5.551 2.222 10.863 1.00 1.85 C ATOM 567 CE1 PHE A 39 -3.264 0.761 10.164 1.00 2.93 C ATOM 568 CE2 PHE A 39 -4.306 2.566 11.411 1.00 2.21 C ATOM 569 CZ PHE A 39 -3.164 1.813 11.087 1.00 2.10 C ATOM 0 H PHE A 39 -7.532 1.677 7.883 1.00 0.57 H new ATOM 0 HA PHE A 39 -6.554 -0.892 8.273 1.00 0.72 H new ATOM 0 HB2 PHE A 39 -7.785 1.165 10.153 1.00 1.15 H new ATOM 0 HB3 PHE A 39 -7.077 -0.328 10.738 1.00 1.15 H new ATOM 0 HD1 PHE A 39 -4.599 -0.478 9.013 1.00 2.47 H new ATOM 0 HD2 PHE A 39 -6.419 2.827 11.078 1.00 1.85 H new ATOM 0 HE1 PHE A 39 -2.373 0.249 9.832 1.00 2.93 H new ATOM 0 HE2 PHE A 39 -4.225 3.409 12.081 1.00 2.21 H new ATOM 0 HZ PHE A 39 -2.214 2.043 11.546 1.00 2.10 H new ATOM 579 N ALA A 40 -8.395 -2.273 9.551 1.00 0.86 N ATOM 580 CA ALA A 40 -9.395 -3.216 10.045 1.00 0.99 C ATOM 581 C ALA A 40 -9.939 -4.080 8.906 1.00 0.78 C ATOM 582 O ALA A 40 -10.097 -5.291 9.035 1.00 0.98 O ATOM 583 CB ALA A 40 -10.514 -2.516 10.827 1.00 1.27 C ATOM 0 H ALA A 40 -7.449 -2.573 9.785 1.00 0.86 H new ATOM 0 HA ALA A 40 -8.900 -3.880 10.754 1.00 0.99 H new ATOM 0 HB1 ALA A 40 -11.234 -3.257 11.174 1.00 1.27 H new ATOM 0 HB2 ALA A 40 -10.088 -1.995 11.684 1.00 1.27 H new ATOM 0 HB3 ALA A 40 -11.017 -1.798 10.179 1.00 1.27 H new ATOM 589 N THR A 41 -10.216 -3.446 7.765 1.00 0.53 N ATOM 590 CA THR A 41 -10.386 -4.130 6.497 1.00 0.43 C ATOM 591 C THR A 41 -9.039 -4.721 6.050 1.00 0.41 C ATOM 592 O THR A 41 -9.016 -5.717 5.330 1.00 0.79 O ATOM 593 CB THR A 41 -10.940 -3.136 5.462 1.00 0.56 C ATOM 594 OG1 THR A 41 -12.060 -2.447 5.983 1.00 0.78 O ATOM 595 CG2 THR A 41 -11.401 -3.838 4.182 1.00 1.17 C ATOM 0 H THR A 41 -10.328 -2.434 7.702 1.00 0.53 H new ATOM 0 HA THR A 41 -11.095 -4.951 6.597 1.00 0.43 H new ATOM 0 HB THR A 41 -10.125 -2.449 5.234 1.00 0.56 H new ATOM 0 HG1 THR A 41 -12.494 -1.939 5.266 1.00 0.78 H new ATOM 0 HG21 THR A 41 -11.785 -3.098 3.479 1.00 1.17 H new ATOM 0 HG22 THR A 41 -10.559 -4.364 3.732 1.00 1.17 H new ATOM 0 HG23 THR A 41 -12.188 -4.553 4.422 1.00 1.17 H new ATOM 603 N GLU A 42 -7.921 -4.079 6.429 1.00 0.42 N ATOM 604 CA GLU A 42 -6.573 -4.415 5.985 1.00 0.59 C ATOM 605 C GLU A 42 -6.490 -4.525 4.459 1.00 0.59 C ATOM 606 O GLU A 42 -5.692 -5.281 3.900 1.00 0.68 O ATOM 607 CB GLU A 42 -6.046 -5.640 6.747 1.00 0.79 C ATOM 608 CG GLU A 42 -5.224 -5.218 7.970 1.00 2.03 C ATOM 609 CD GLU A 42 -6.052 -4.388 8.938 1.00 2.92 C ATOM 610 OE1 GLU A 42 -6.851 -5.000 9.669 1.00 3.12 O ATOM 611 OE2 GLU A 42 -5.920 -3.145 8.896 1.00 4.17 O ATOM 0 H GLU A 42 -7.940 -3.288 7.073 1.00 0.42 H new ATOM 0 HA GLU A 42 -5.898 -3.597 6.235 1.00 0.59 H new ATOM 0 HB2 GLU A 42 -6.883 -6.262 7.065 1.00 0.79 H new ATOM 0 HB3 GLU A 42 -5.431 -6.248 6.084 1.00 0.79 H new ATOM 0 HG2 GLU A 42 -4.847 -6.105 8.480 1.00 2.03 H new ATOM 0 HG3 GLU A 42 -4.356 -4.643 7.646 1.00 2.03 H new ATOM 618 N LYS A 43 -7.284 -3.688 3.791 1.00 0.66 N ATOM 619 CA LYS A 43 -7.211 -3.468 2.366 1.00 0.61 C ATOM 620 C LYS A 43 -6.198 -2.350 2.182 1.00 0.44 C ATOM 621 O LYS A 43 -6.247 -1.363 2.920 1.00 0.53 O ATOM 622 CB LYS A 43 -8.612 -3.096 1.849 1.00 0.76 C ATOM 623 CG LYS A 43 -8.614 -2.443 0.458 1.00 1.45 C ATOM 624 CD LYS A 43 -8.615 -0.907 0.556 1.00 0.92 C ATOM 625 CE LYS A 43 -10.005 -0.303 0.804 1.00 0.64 C ATOM 626 NZ LYS A 43 -10.880 -0.389 -0.384 1.00 1.51 N ATOM 0 H LYS A 43 -8.010 -3.136 4.247 1.00 0.66 H new ATOM 0 HA LYS A 43 -6.898 -4.346 1.802 1.00 0.61 H new ATOM 0 HB2 LYS A 43 -9.227 -3.996 1.817 1.00 0.76 H new ATOM 0 HB3 LYS A 43 -9.081 -2.415 2.559 1.00 0.76 H new ATOM 0 HG2 LYS A 43 -7.738 -2.772 -0.101 1.00 1.45 H new ATOM 0 HG3 LYS A 43 -9.491 -2.774 -0.099 1.00 1.45 H new ATOM 0 HD2 LYS A 43 -7.948 -0.603 1.363 1.00 0.92 H new ATOM 0 HD3 LYS A 43 -8.209 -0.493 -0.367 1.00 0.92 H new ATOM 0 HE2 LYS A 43 -10.479 -0.820 1.638 1.00 0.64 H new ATOM 0 HE3 LYS A 43 -9.897 0.741 1.097 1.00 0.64 H new ATOM 0 HZ1 LYS A 43 -11.767 0.121 -0.199 1.00 1.51 H new ATOM 0 HZ2 LYS A 43 -10.399 0.038 -1.201 1.00 1.51 H new ATOM 0 HZ3 LYS A 43 -11.090 -1.387 -0.589 1.00 1.51 H new ATOM 640 N LEU A 44 -5.317 -2.481 1.187 1.00 0.39 N ATOM 641 CA LEU A 44 -4.479 -1.370 0.765 1.00 0.30 C ATOM 642 C LEU A 44 -4.829 -1.019 -0.650 1.00 0.47 C ATOM 643 O LEU A 44 -4.645 -1.870 -1.506 1.00 0.92 O ATOM 644 CB LEU A 44 -2.976 -1.733 0.894 1.00 0.50 C ATOM 645 CG LEU A 44 -2.009 -0.640 1.377 1.00 0.57 C ATOM 646 CD1 LEU A 44 -1.084 -0.062 0.310 1.00 0.47 C ATOM 647 CD2 LEU A 44 -2.769 0.506 2.022 1.00 1.13 C ATOM 0 H LEU A 44 -5.170 -3.344 0.664 1.00 0.39 H new ATOM 0 HA LEU A 44 -4.658 -0.509 1.408 1.00 0.30 H new ATOM 0 HB2 LEU A 44 -2.894 -2.578 1.578 1.00 0.50 H new ATOM 0 HB3 LEU A 44 -2.631 -2.078 -0.081 1.00 0.50 H new ATOM 0 HG LEU A 44 -1.371 -1.155 2.095 1.00 0.57 H new ATOM 0 HD11 LEU A 44 -0.445 0.700 0.756 1.00 0.47 H new ATOM 0 HD12 LEU A 44 -0.465 -0.858 -0.105 1.00 0.47 H new ATOM 0 HD13 LEU A 44 -1.680 0.386 -0.485 1.00 0.47 H new ATOM 0 HD21 LEU A 44 -2.064 1.268 2.356 1.00 1.13 H new ATOM 0 HD22 LEU A 44 -3.456 0.941 1.296 1.00 1.13 H new ATOM 0 HD23 LEU A 44 -3.333 0.133 2.877 1.00 1.13 H new ATOM 659 N VAL A 45 -5.342 0.191 -0.897 1.00 0.27 N ATOM 660 CA VAL A 45 -5.520 0.665 -2.253 1.00 0.27 C ATOM 661 C VAL A 45 -4.557 1.794 -2.551 1.00 0.31 C ATOM 662 O VAL A 45 -4.340 2.676 -1.725 1.00 0.46 O ATOM 663 CB VAL A 45 -6.988 0.996 -2.541 1.00 0.34 C ATOM 664 CG1 VAL A 45 -7.169 2.134 -3.553 1.00 0.68 C ATOM 665 CG2 VAL A 45 -7.604 -0.272 -3.120 1.00 0.68 C ATOM 0 H VAL A 45 -5.636 0.848 -0.174 1.00 0.27 H new ATOM 0 HA VAL A 45 -5.269 -0.135 -2.949 1.00 0.27 H new ATOM 0 HB VAL A 45 -7.461 1.328 -1.617 1.00 0.34 H new ATOM 0 HG11 VAL A 45 -8.232 2.316 -3.710 1.00 0.68 H new ATOM 0 HG12 VAL A 45 -6.699 3.040 -3.170 1.00 0.68 H new ATOM 0 HG13 VAL A 45 -6.705 1.857 -4.499 1.00 0.68 H new ATOM 0 HG21 VAL A 45 -8.656 -0.095 -3.346 1.00 0.68 H new ATOM 0 HG22 VAL A 45 -7.078 -0.548 -4.034 1.00 0.68 H new ATOM 0 HG23 VAL A 45 -7.520 -1.081 -2.395 1.00 0.68 H new ATOM 675 N VAL A 46 -3.994 1.749 -3.751 1.00 0.27 N ATOM 676 CA VAL A 46 -3.171 2.778 -4.335 1.00 0.23 C ATOM 677 C VAL A 46 -3.745 3.072 -5.723 1.00 0.19 C ATOM 678 O VAL A 46 -3.960 2.145 -6.502 1.00 0.26 O ATOM 679 CB VAL A 46 -1.736 2.251 -4.356 1.00 0.31 C ATOM 680 CG1 VAL A 46 -0.799 3.274 -4.982 1.00 0.47 C ATOM 681 CG2 VAL A 46 -1.289 1.967 -2.917 1.00 0.28 C ATOM 0 H VAL A 46 -4.111 0.946 -4.370 1.00 0.27 H new ATOM 0 HA VAL A 46 -3.163 3.715 -3.778 1.00 0.23 H new ATOM 0 HB VAL A 46 -1.701 1.338 -4.950 1.00 0.31 H new ATOM 0 HG11 VAL A 46 0.218 2.881 -4.988 1.00 0.47 H new ATOM 0 HG12 VAL A 46 -1.115 3.479 -6.005 1.00 0.47 H new ATOM 0 HG13 VAL A 46 -0.828 4.196 -4.402 1.00 0.47 H new ATOM 0 HG21 VAL A 46 -0.266 1.590 -2.921 1.00 0.28 H new ATOM 0 HG22 VAL A 46 -1.335 2.887 -2.334 1.00 0.28 H new ATOM 0 HG23 VAL A 46 -1.948 1.222 -2.472 1.00 0.28 H new ATOM 691 N ASP A 47 -4.041 4.344 -5.999 1.00 0.20 N ATOM 692 CA ASP A 47 -4.641 4.834 -7.235 1.00 0.23 C ATOM 693 C ASP A 47 -3.542 5.641 -7.952 1.00 0.30 C ATOM 694 O ASP A 47 -3.126 6.695 -7.458 1.00 0.43 O ATOM 695 CB ASP A 47 -5.916 5.646 -6.881 1.00 0.41 C ATOM 696 CG ASP A 47 -7.233 4.870 -7.004 1.00 1.17 C ATOM 697 OD1 ASP A 47 -7.468 4.310 -8.089 1.00 2.04 O ATOM 698 OD2 ASP A 47 -8.047 4.838 -6.043 1.00 2.25 O ATOM 0 H ASP A 47 -3.859 5.094 -5.332 1.00 0.20 H new ATOM 0 HA ASP A 47 -4.977 4.047 -7.910 1.00 0.23 H new ATOM 0 HB2 ASP A 47 -5.822 6.014 -5.859 1.00 0.41 H new ATOM 0 HB3 ASP A 47 -5.964 6.520 -7.531 1.00 0.41 H new ATOM 703 N ALA A 48 -3.001 5.105 -9.058 1.00 0.31 N ATOM 704 CA ALA A 48 -1.715 5.505 -9.637 1.00 0.29 C ATOM 705 C ALA A 48 -1.744 5.534 -11.172 1.00 0.33 C ATOM 706 O ALA A 48 -2.282 4.623 -11.806 1.00 0.52 O ATOM 707 CB ALA A 48 -0.647 4.506 -9.177 1.00 0.38 C ATOM 0 H ALA A 48 -3.460 4.363 -9.585 1.00 0.31 H new ATOM 0 HA ALA A 48 -1.492 6.516 -9.297 1.00 0.29 H new ATOM 0 HB1 ALA A 48 0.319 4.786 -9.598 1.00 0.38 H new ATOM 0 HB2 ALA A 48 -0.585 4.515 -8.089 1.00 0.38 H new ATOM 0 HB3 ALA A 48 -0.914 3.505 -9.517 1.00 0.38 H new ATOM 713 N ASP A 49 -1.096 6.534 -11.779 1.00 0.33 N ATOM 714 CA ASP A 49 -0.961 6.656 -13.232 1.00 0.45 C ATOM 715 C ASP A 49 0.332 5.969 -13.686 1.00 0.54 C ATOM 716 O ASP A 49 1.242 6.600 -14.216 1.00 0.83 O ATOM 717 CB ASP A 49 -1.071 8.128 -13.676 1.00 0.57 C ATOM 718 CG ASP A 49 -2.514 8.541 -13.945 1.00 0.82 C ATOM 719 OD1 ASP A 49 -3.204 8.879 -12.958 1.00 1.35 O ATOM 720 OD2 ASP A 49 -2.924 8.489 -15.125 1.00 2.21 O ATOM 0 H ASP A 49 -0.645 7.291 -11.266 1.00 0.33 H new ATOM 0 HA ASP A 49 -1.785 6.143 -13.727 1.00 0.45 H new ATOM 0 HB2 ASP A 49 -0.648 8.771 -12.904 1.00 0.57 H new ATOM 0 HB3 ASP A 49 -0.477 8.279 -14.577 1.00 0.57 H new ATOM 725 N ASN A 50 0.375 4.651 -13.469 1.00 0.39 N ATOM 726 CA ASN A 50 1.384 3.666 -13.883 1.00 0.43 C ATOM 727 C ASN A 50 1.202 2.441 -12.993 1.00 0.63 C ATOM 728 O ASN A 50 0.600 2.587 -11.929 1.00 1.79 O ATOM 729 CB ASN A 50 2.843 4.160 -13.813 1.00 0.48 C ATOM 730 CG ASN A 50 3.378 4.535 -12.425 1.00 0.57 C ATOM 731 OD1 ASN A 50 4.535 4.920 -12.302 1.00 1.42 O ATOM 732 ND2 ASN A 50 2.595 4.426 -11.352 1.00 0.59 N ATOM 0 H ASN A 50 -0.374 4.199 -12.944 1.00 0.39 H new ATOM 0 HA ASN A 50 1.221 3.449 -14.939 1.00 0.43 H new ATOM 0 HB2 ASN A 50 3.486 3.383 -14.227 1.00 0.48 H new ATOM 0 HB3 ASN A 50 2.939 5.031 -14.461 1.00 0.48 H new ATOM 0 HD21 ASN A 50 2.959 4.663 -10.429 1.00 0.59 H new ATOM 0 HD22 ASN A 50 1.632 4.106 -11.454 1.00 0.59 H new ATOM 739 N ASP A 51 1.689 1.264 -13.382 1.00 0.69 N ATOM 740 CA ASP A 51 1.664 0.048 -12.578 1.00 0.60 C ATOM 741 C ASP A 51 2.845 0.049 -11.607 1.00 0.51 C ATOM 742 O ASP A 51 3.985 0.185 -12.043 1.00 0.62 O ATOM 743 CB ASP A 51 1.710 -1.172 -13.513 1.00 0.79 C ATOM 744 CG ASP A 51 2.903 -1.154 -14.465 1.00 2.58 C ATOM 745 OD1 ASP A 51 3.033 -0.133 -15.181 1.00 4.03 O ATOM 746 OD2 ASP A 51 3.634 -2.167 -14.476 1.00 3.38 O ATOM 0 H ASP A 51 2.125 1.128 -14.294 1.00 0.69 H new ATOM 0 HA ASP A 51 0.747 0.002 -11.991 1.00 0.60 H new ATOM 0 HB2 ASP A 51 1.746 -2.081 -12.912 1.00 0.79 H new ATOM 0 HB3 ASP A 51 0.789 -1.211 -14.095 1.00 0.79 H new ATOM 751 N ILE A 52 2.602 -0.087 -10.290 1.00 0.48 N ATOM 752 CA ILE A 52 3.706 -0.065 -9.321 1.00 0.45 C ATOM 753 C ILE A 52 3.443 -1.010 -8.145 1.00 0.44 C ATOM 754 O ILE A 52 4.007 -0.841 -7.067 1.00 0.41 O ATOM 755 CB ILE A 52 4.071 1.384 -8.890 1.00 0.41 C ATOM 756 CG1 ILE A 52 2.871 2.294 -8.588 1.00 0.35 C ATOM 757 CG2 ILE A 52 4.929 2.085 -9.952 1.00 0.52 C ATOM 758 CD1 ILE A 52 2.162 1.961 -7.277 1.00 0.46 C ATOM 0 H ILE A 52 1.675 -0.210 -9.883 1.00 0.48 H new ATOM 0 HA ILE A 52 4.595 -0.452 -9.819 1.00 0.45 H new ATOM 0 HB ILE A 52 4.621 1.243 -7.960 1.00 0.41 H new ATOM 0 HG12 ILE A 52 3.211 3.329 -8.554 1.00 0.35 H new ATOM 0 HG13 ILE A 52 2.155 2.220 -9.407 1.00 0.35 H new ATOM 0 HG21 ILE A 52 5.166 3.095 -9.619 1.00 0.52 H new ATOM 0 HG22 ILE A 52 5.853 1.526 -10.101 1.00 0.52 H new ATOM 0 HG23 ILE A 52 4.378 2.132 -10.891 1.00 0.52 H new ATOM 0 HD11 ILE A 52 1.326 2.645 -7.132 1.00 0.46 H new ATOM 0 HD12 ILE A 52 1.791 0.937 -7.314 1.00 0.46 H new ATOM 0 HD13 ILE A 52 2.863 2.063 -6.448 1.00 0.46 H new ATOM 770 N ARG A 53 2.623 -2.047 -8.344 1.00 0.46 N ATOM 771 CA ARG A 53 2.233 -2.934 -7.248 1.00 0.48 C ATOM 772 C ARG A 53 3.439 -3.590 -6.618 1.00 0.39 C ATOM 773 O ARG A 53 3.559 -3.597 -5.401 1.00 0.41 O ATOM 774 CB ARG A 53 1.267 -4.030 -7.685 1.00 0.54 C ATOM 775 CG ARG A 53 0.161 -3.418 -8.524 1.00 0.57 C ATOM 776 CD ARG A 53 -1.080 -4.298 -8.546 1.00 0.75 C ATOM 777 NE ARG A 53 -0.809 -5.730 -8.795 1.00 0.86 N ATOM 778 CZ ARG A 53 -0.855 -6.347 -9.983 1.00 1.42 C ATOM 779 NH1 ARG A 53 -0.992 -5.636 -11.107 1.00 2.36 N ATOM 780 NH2 ARG A 53 -0.758 -7.677 -10.029 1.00 1.85 N ATOM 0 H ARG A 53 2.220 -2.290 -9.249 1.00 0.46 H new ATOM 0 HA ARG A 53 1.728 -2.294 -6.524 1.00 0.48 H new ATOM 0 HB2 ARG A 53 1.797 -4.790 -8.259 1.00 0.54 H new ATOM 0 HB3 ARG A 53 0.844 -4.527 -6.812 1.00 0.54 H new ATOM 0 HG2 ARG A 53 -0.096 -2.436 -8.127 1.00 0.57 H new ATOM 0 HG3 ARG A 53 0.518 -3.267 -9.543 1.00 0.57 H new ATOM 0 HD2 ARG A 53 -1.598 -4.199 -7.592 1.00 0.75 H new ATOM 0 HD3 ARG A 53 -1.758 -3.930 -9.316 1.00 0.75 H new ATOM 0 HE ARG A 53 -0.564 -6.302 -7.986 1.00 0.86 H new ATOM 0 HH11 ARG A 53 -1.062 -4.619 -11.062 1.00 2.36 H new ATOM 0 HH12 ARG A 53 -1.027 -6.110 -12.009 1.00 2.36 H new ATOM 0 HH21 ARG A 53 -0.650 -8.211 -9.166 1.00 1.85 H new ATOM 0 HH22 ARG A 53 -0.792 -8.160 -10.927 1.00 1.85 H new ATOM 794 N ALA A 54 4.334 -4.108 -7.457 1.00 0.33 N ATOM 795 CA ALA A 54 5.571 -4.714 -7.006 1.00 0.30 C ATOM 796 C ALA A 54 6.395 -3.693 -6.232 1.00 0.28 C ATOM 797 O ALA A 54 7.107 -4.049 -5.296 1.00 0.27 O ATOM 798 CB ALA A 54 6.357 -5.218 -8.212 1.00 0.32 C ATOM 0 H ALA A 54 4.215 -4.116 -8.470 1.00 0.33 H new ATOM 0 HA ALA A 54 5.346 -5.554 -6.348 1.00 0.30 H new ATOM 0 HB1 ALA A 54 7.288 -5.674 -7.875 1.00 0.32 H new ATOM 0 HB2 ALA A 54 5.764 -5.958 -8.749 1.00 0.32 H new ATOM 0 HB3 ALA A 54 6.582 -4.382 -8.875 1.00 0.32 H new ATOM 804 N GLN A 55 6.299 -2.414 -6.612 1.00 0.28 N ATOM 805 CA GLN A 55 7.036 -1.371 -5.932 1.00 0.31 C ATOM 806 C GLN A 55 6.468 -1.202 -4.533 1.00 0.36 C ATOM 807 O GLN A 55 7.206 -1.199 -3.545 1.00 0.40 O ATOM 808 CB GLN A 55 7.001 -0.070 -6.749 1.00 0.46 C ATOM 809 CG GLN A 55 8.400 0.528 -6.923 1.00 0.43 C ATOM 810 CD GLN A 55 9.190 -0.214 -7.995 1.00 1.53 C ATOM 811 OE1 GLN A 55 10.013 -1.070 -7.693 1.00 3.00 O ATOM 812 NE2 GLN A 55 8.937 0.106 -9.262 1.00 1.38 N ATOM 0 H GLN A 55 5.718 -2.088 -7.385 1.00 0.28 H new ATOM 0 HA GLN A 55 8.087 -1.646 -5.838 1.00 0.31 H new ATOM 0 HB2 GLN A 55 6.565 -0.267 -7.728 1.00 0.46 H new ATOM 0 HB3 GLN A 55 6.355 0.654 -6.253 1.00 0.46 H new ATOM 0 HG2 GLN A 55 8.317 1.581 -7.193 1.00 0.43 H new ATOM 0 HG3 GLN A 55 8.937 0.483 -5.976 1.00 0.43 H new ATOM 0 HE21 GLN A 55 8.245 0.824 -9.478 1.00 1.38 H new ATOM 0 HE22 GLN A 55 9.435 -0.366 -10.017 1.00 1.38 H new ATOM 821 N VAL A 56 5.143 -1.086 -4.452 1.00 0.37 N ATOM 822 CA VAL A 56 4.507 -0.829 -3.184 1.00 0.35 C ATOM 823 C VAL A 56 4.710 -2.046 -2.277 1.00 0.36 C ATOM 824 O VAL A 56 5.133 -1.914 -1.132 1.00 0.37 O ATOM 825 CB VAL A 56 3.042 -0.523 -3.432 1.00 0.34 C ATOM 826 CG1 VAL A 56 2.334 -0.372 -2.082 1.00 0.43 C ATOM 827 CG2 VAL A 56 2.913 0.777 -4.227 1.00 0.41 C ATOM 0 H VAL A 56 4.506 -1.166 -5.245 1.00 0.37 H new ATOM 0 HA VAL A 56 4.945 0.033 -2.680 1.00 0.35 H new ATOM 0 HB VAL A 56 2.587 -1.333 -4.002 1.00 0.34 H new ATOM 0 HG11 VAL A 56 1.279 -0.152 -2.247 1.00 0.43 H new ATOM 0 HG12 VAL A 56 2.427 -1.299 -1.517 1.00 0.43 H new ATOM 0 HG13 VAL A 56 2.791 0.443 -1.520 1.00 0.43 H new ATOM 0 HG21 VAL A 56 1.859 0.993 -4.403 1.00 0.41 H new ATOM 0 HG22 VAL A 56 3.362 1.595 -3.663 1.00 0.41 H new ATOM 0 HG23 VAL A 56 3.426 0.671 -5.183 1.00 0.41 H new ATOM 837 N GLU A 57 4.440 -3.240 -2.808 1.00 0.35 N ATOM 838 CA GLU A 57 4.764 -4.499 -2.158 1.00 0.31 C ATOM 839 C GLU A 57 6.192 -4.531 -1.653 1.00 0.30 C ATOM 840 O GLU A 57 6.375 -4.799 -0.474 1.00 0.43 O ATOM 841 CB GLU A 57 4.471 -5.654 -3.105 1.00 0.29 C ATOM 842 CG GLU A 57 5.081 -7.013 -2.743 1.00 0.37 C ATOM 843 CD GLU A 57 4.706 -8.085 -3.758 1.00 1.28 C ATOM 844 OE1 GLU A 57 3.868 -7.775 -4.631 1.00 2.53 O ATOM 845 OE2 GLU A 57 5.279 -9.188 -3.638 1.00 2.11 O ATOM 0 H GLU A 57 3.984 -3.355 -3.713 1.00 0.35 H new ATOM 0 HA GLU A 57 4.132 -4.602 -1.276 1.00 0.31 H new ATOM 0 HB2 GLU A 57 3.390 -5.773 -3.172 1.00 0.29 H new ATOM 0 HB3 GLU A 57 4.823 -5.377 -4.099 1.00 0.29 H new ATOM 0 HG2 GLU A 57 6.166 -6.923 -2.692 1.00 0.37 H new ATOM 0 HG3 GLU A 57 4.739 -7.314 -1.753 1.00 0.37 H new ATOM 852 N SER A 58 7.197 -4.281 -2.494 1.00 0.24 N ATOM 853 CA SER A 58 8.582 -4.307 -2.042 1.00 0.26 C ATOM 854 C SER A 58 8.737 -3.386 -0.827 1.00 0.28 C ATOM 855 O SER A 58 9.255 -3.789 0.215 1.00 0.34 O ATOM 856 CB SER A 58 9.531 -3.914 -3.182 1.00 0.29 C ATOM 857 OG SER A 58 10.864 -4.246 -2.836 1.00 0.57 O ATOM 0 H SER A 58 7.076 -4.060 -3.483 1.00 0.24 H new ATOM 0 HA SER A 58 8.849 -5.320 -1.741 1.00 0.26 H new ATOM 0 HB2 SER A 58 9.245 -4.429 -4.099 1.00 0.29 H new ATOM 0 HB3 SER A 58 9.453 -2.845 -3.380 1.00 0.29 H new ATOM 0 HG SER A 58 11.464 -3.994 -3.568 1.00 0.57 H new ATOM 863 N ALA A 59 8.232 -2.157 -0.947 1.00 0.26 N ATOM 864 CA ALA A 59 8.304 -1.177 0.122 1.00 0.27 C ATOM 865 C ALA A 59 7.625 -1.670 1.404 1.00 0.27 C ATOM 866 O ALA A 59 8.182 -1.519 2.485 1.00 0.29 O ATOM 867 CB ALA A 59 7.670 0.126 -0.348 1.00 0.29 C ATOM 0 H ALA A 59 7.764 -1.820 -1.788 1.00 0.26 H new ATOM 0 HA ALA A 59 9.355 -1.014 0.362 1.00 0.27 H new ATOM 0 HB1 ALA A 59 7.722 0.865 0.452 1.00 0.29 H new ATOM 0 HB2 ALA A 59 8.207 0.498 -1.221 1.00 0.29 H new ATOM 0 HB3 ALA A 59 6.627 -0.051 -0.611 1.00 0.29 H new ATOM 873 N LEU A 60 6.426 -2.247 1.301 1.00 0.29 N ATOM 874 CA LEU A 60 5.646 -2.706 2.444 1.00 0.29 C ATOM 875 C LEU A 60 6.334 -3.905 3.085 1.00 0.29 C ATOM 876 O LEU A 60 6.425 -4.013 4.311 1.00 0.32 O ATOM 877 CB LEU A 60 4.229 -3.066 1.980 1.00 0.30 C ATOM 878 CG LEU A 60 3.364 -1.836 1.719 1.00 0.39 C ATOM 879 CD1 LEU A 60 2.143 -2.136 0.851 1.00 1.04 C ATOM 880 CD2 LEU A 60 2.845 -1.267 3.030 1.00 1.00 C ATOM 0 H LEU A 60 5.966 -2.409 0.405 1.00 0.29 H new ATOM 0 HA LEU A 60 5.576 -1.914 3.190 1.00 0.29 H new ATOM 0 HB2 LEU A 60 4.290 -3.662 1.069 1.00 0.30 H new ATOM 0 HB3 LEU A 60 3.750 -3.688 2.737 1.00 0.30 H new ATOM 0 HG LEU A 60 4.009 -1.130 1.196 1.00 0.39 H new ATOM 0 HD11 LEU A 60 1.569 -1.221 0.702 1.00 1.04 H new ATOM 0 HD12 LEU A 60 2.469 -2.521 -0.115 1.00 1.04 H new ATOM 0 HD13 LEU A 60 1.519 -2.880 1.346 1.00 1.04 H new ATOM 0 HD21 LEU A 60 2.230 -0.390 2.828 1.00 1.00 H new ATOM 0 HD22 LEU A 60 2.246 -2.020 3.542 1.00 1.00 H new ATOM 0 HD23 LEU A 60 3.687 -0.982 3.661 1.00 1.00 H new ATOM 892 N GLN A 61 6.861 -4.784 2.233 1.00 0.30 N ATOM 893 CA GLN A 61 7.726 -5.867 2.672 1.00 0.38 C ATOM 894 C GLN A 61 8.867 -5.313 3.530 1.00 0.38 C ATOM 895 O GLN A 61 9.059 -5.762 4.657 1.00 0.42 O ATOM 896 CB GLN A 61 8.261 -6.667 1.471 1.00 0.49 C ATOM 897 CG GLN A 61 7.702 -8.098 1.425 1.00 0.49 C ATOM 898 CD GLN A 61 6.178 -8.173 1.333 1.00 1.40 C ATOM 899 OE1 GLN A 61 5.560 -9.085 1.877 1.00 2.95 O ATOM 900 NE2 GLN A 61 5.548 -7.236 0.637 1.00 1.77 N ATOM 0 H GLN A 61 6.699 -4.762 1.226 1.00 0.30 H new ATOM 0 HA GLN A 61 7.143 -6.555 3.284 1.00 0.38 H new ATOM 0 HB2 GLN A 61 8.002 -6.149 0.548 1.00 0.49 H new ATOM 0 HB3 GLN A 61 9.349 -6.706 1.520 1.00 0.49 H new ATOM 0 HG2 GLN A 61 8.132 -8.617 0.568 1.00 0.49 H new ATOM 0 HG3 GLN A 61 8.028 -8.632 2.318 1.00 0.49 H new ATOM 0 HE21 GLN A 61 6.079 -6.487 0.193 1.00 1.77 H new ATOM 0 HE22 GLN A 61 4.532 -7.264 0.546 1.00 1.77 H new ATOM 909 N LYS A 62 9.625 -4.336 3.016 1.00 0.37 N ATOM 910 CA LYS A 62 10.730 -3.757 3.776 1.00 0.41 C ATOM 911 C LYS A 62 10.232 -3.037 5.037 1.00 0.38 C ATOM 912 O LYS A 62 10.869 -3.127 6.083 1.00 0.44 O ATOM 913 CB LYS A 62 11.597 -2.832 2.906 1.00 0.50 C ATOM 914 CG LYS A 62 12.682 -3.581 2.112 1.00 1.76 C ATOM 915 CD LYS A 62 12.129 -4.271 0.858 1.00 3.70 C ATOM 916 CE LYS A 62 13.194 -5.066 0.093 1.00 5.49 C ATOM 917 NZ LYS A 62 13.551 -6.326 0.777 1.00 7.13 N ATOM 0 H LYS A 62 9.492 -3.936 2.087 1.00 0.37 H new ATOM 0 HA LYS A 62 11.363 -4.583 4.100 1.00 0.41 H new ATOM 0 HB2 LYS A 62 10.955 -2.293 2.210 1.00 0.50 H new ATOM 0 HB3 LYS A 62 12.073 -2.087 3.543 1.00 0.50 H new ATOM 0 HG2 LYS A 62 13.463 -2.879 1.821 1.00 1.76 H new ATOM 0 HG3 LYS A 62 13.148 -4.327 2.756 1.00 1.76 H new ATOM 0 HD2 LYS A 62 11.320 -4.942 1.146 1.00 3.70 H new ATOM 0 HD3 LYS A 62 11.699 -3.519 0.196 1.00 3.70 H new ATOM 0 HE2 LYS A 62 12.827 -5.290 -0.909 1.00 5.49 H new ATOM 0 HE3 LYS A 62 14.088 -4.453 -0.024 1.00 5.49 H new ATOM 0 HZ1 LYS A 62 14.274 -6.829 0.223 1.00 7.13 H new ATOM 0 HZ2 LYS A 62 13.926 -6.113 1.723 1.00 7.13 H new ATOM 0 HZ3 LYS A 62 12.705 -6.924 0.866 1.00 7.13 H new ATOM 931 N ALA A 63 9.108 -2.321 4.949 1.00 0.33 N ATOM 932 CA ALA A 63 8.490 -1.655 6.090 1.00 0.36 C ATOM 933 C ALA A 63 8.140 -2.667 7.183 1.00 0.37 C ATOM 934 O ALA A 63 8.215 -2.344 8.366 1.00 0.47 O ATOM 935 CB ALA A 63 7.249 -0.877 5.646 1.00 0.37 C ATOM 0 H ALA A 63 8.600 -2.188 4.075 1.00 0.33 H new ATOM 0 HA ALA A 63 9.206 -0.946 6.506 1.00 0.36 H new ATOM 0 HB1 ALA A 63 6.799 -0.386 6.509 1.00 0.37 H new ATOM 0 HB2 ALA A 63 7.535 -0.126 4.909 1.00 0.37 H new ATOM 0 HB3 ALA A 63 6.528 -1.564 5.203 1.00 0.37 H new ATOM 941 N GLY A 64 7.774 -3.886 6.778 1.00 0.36 N ATOM 942 CA GLY A 64 7.645 -5.032 7.659 1.00 0.42 C ATOM 943 C GLY A 64 6.191 -5.461 7.800 1.00 0.41 C ATOM 944 O GLY A 64 5.750 -5.770 8.906 1.00 0.59 O ATOM 0 H GLY A 64 7.556 -4.100 5.805 1.00 0.36 H new ATOM 0 HA2 GLY A 64 8.235 -5.861 7.269 1.00 0.42 H new ATOM 0 HA3 GLY A 64 8.051 -4.786 8.640 1.00 0.42 H new ATOM 948 N TYR A 65 5.456 -5.515 6.686 1.00 0.36 N ATOM 949 CA TYR A 65 4.131 -6.119 6.647 1.00 0.43 C ATOM 950 C TYR A 65 4.130 -7.183 5.562 1.00 0.42 C ATOM 951 O TYR A 65 4.716 -6.974 4.502 1.00 0.81 O ATOM 952 CB TYR A 65 3.058 -5.066 6.354 1.00 0.57 C ATOM 953 CG TYR A 65 3.231 -3.774 7.123 1.00 0.58 C ATOM 954 CD1 TYR A 65 3.089 -3.757 8.522 1.00 2.06 C ATOM 955 CD2 TYR A 65 3.680 -2.624 6.450 1.00 1.73 C ATOM 956 CE1 TYR A 65 3.383 -2.588 9.242 1.00 2.03 C ATOM 957 CE2 TYR A 65 3.938 -1.444 7.166 1.00 1.83 C ATOM 958 CZ TYR A 65 3.806 -1.433 8.564 1.00 0.77 C ATOM 959 OH TYR A 65 4.100 -0.303 9.262 1.00 0.94 O ATOM 0 H TYR A 65 5.766 -5.140 5.789 1.00 0.36 H new ATOM 0 HA TYR A 65 3.901 -6.562 7.616 1.00 0.43 H new ATOM 0 HB2 TYR A 65 3.064 -4.844 5.287 1.00 0.57 H new ATOM 0 HB3 TYR A 65 2.079 -5.486 6.587 1.00 0.57 H new ATOM 0 HD1 TYR A 65 2.754 -4.642 9.042 1.00 2.06 H new ATOM 0 HD2 TYR A 65 3.827 -2.648 5.380 1.00 1.73 H new ATOM 0 HE1 TYR A 65 3.284 -2.577 10.317 1.00 2.03 H new ATOM 0 HE2 TYR A 65 4.237 -0.548 6.643 1.00 1.83 H new ATOM 0 HH TYR A 65 3.786 -0.398 10.185 1.00 0.94 H new ATOM 969 N SER A 66 3.450 -8.301 5.812 1.00 0.54 N ATOM 970 CA SER A 66 3.154 -9.245 4.750 1.00 0.46 C ATOM 971 C SER A 66 1.894 -8.746 4.054 1.00 0.46 C ATOM 972 O SER A 66 0.958 -8.303 4.726 1.00 0.72 O ATOM 973 CB SER A 66 2.934 -10.641 5.337 1.00 0.53 C ATOM 974 OG SER A 66 4.109 -11.068 5.998 1.00 1.57 O ATOM 0 H SER A 66 3.100 -8.568 6.732 1.00 0.54 H new ATOM 0 HA SER A 66 3.979 -9.316 4.041 1.00 0.46 H new ATOM 0 HB2 SER A 66 2.097 -10.625 6.035 1.00 0.53 H new ATOM 0 HB3 SER A 66 2.675 -11.343 4.545 1.00 0.53 H new ATOM 0 HG SER A 66 3.966 -11.961 6.375 1.00 1.57 H new ATOM 980 N LEU A 67 1.863 -8.826 2.724 1.00 0.42 N ATOM 981 CA LEU A 67 0.653 -8.621 1.959 1.00 0.49 C ATOM 982 C LEU A 67 0.541 -9.695 0.892 1.00 0.58 C ATOM 983 O LEU A 67 1.457 -10.495 0.707 1.00 0.59 O ATOM 984 CB LEU A 67 0.617 -7.206 1.358 1.00 0.41 C ATOM 985 CG LEU A 67 1.793 -6.804 0.466 1.00 0.37 C ATOM 986 CD1 LEU A 67 1.786 -7.536 -0.878 1.00 0.86 C ATOM 987 CD2 LEU A 67 1.649 -5.295 0.279 1.00 0.72 C ATOM 0 H LEU A 67 2.683 -9.036 2.154 1.00 0.42 H new ATOM 0 HA LEU A 67 -0.211 -8.704 2.619 1.00 0.49 H new ATOM 0 HB2 LEU A 67 -0.299 -7.108 0.776 1.00 0.41 H new ATOM 0 HB3 LEU A 67 0.553 -6.491 2.178 1.00 0.41 H new ATOM 0 HG LEU A 67 2.744 -7.075 0.924 1.00 0.37 H new ATOM 0 HD11 LEU A 67 2.641 -7.214 -1.472 1.00 0.86 H new ATOM 0 HD12 LEU A 67 1.847 -8.611 -0.707 1.00 0.86 H new ATOM 0 HD13 LEU A 67 0.865 -7.305 -1.413 1.00 0.86 H new ATOM 0 HD21 LEU A 67 2.458 -4.928 -0.352 1.00 0.72 H new ATOM 0 HD22 LEU A 67 0.692 -5.077 -0.195 1.00 0.72 H new ATOM 0 HD23 LEU A 67 1.694 -4.802 1.250 1.00 0.72 H new ATOM 999 N ARG A 68 -0.575 -9.673 0.170 1.00 0.71 N ATOM 1000 CA ARG A 68 -0.671 -10.227 -1.167 1.00 0.73 C ATOM 1001 C ARG A 68 -1.233 -9.103 -2.020 1.00 0.92 C ATOM 1002 O ARG A 68 -2.179 -8.437 -1.583 1.00 1.24 O ATOM 1003 CB ARG A 68 -1.583 -11.453 -1.170 1.00 0.76 C ATOM 1004 CG ARG A 68 -1.092 -12.457 -0.119 1.00 0.52 C ATOM 1005 CD ARG A 68 -1.686 -13.856 -0.313 1.00 1.11 C ATOM 1006 NE ARG A 68 -1.250 -14.771 0.757 1.00 1.74 N ATOM 1007 CZ ARG A 68 -0.012 -15.277 0.898 1.00 2.33 C ATOM 1008 NH1 ARG A 68 0.933 -15.002 -0.007 1.00 3.16 N ATOM 1009 NH2 ARG A 68 0.275 -16.054 1.950 1.00 3.22 N ATOM 0 H ARG A 68 -1.447 -9.264 0.506 1.00 0.71 H new ATOM 0 HA ARG A 68 0.291 -10.568 -1.550 1.00 0.73 H new ATOM 0 HB2 ARG A 68 -2.609 -11.157 -0.954 1.00 0.76 H new ATOM 0 HB3 ARG A 68 -1.586 -11.915 -2.157 1.00 0.76 H new ATOM 0 HG2 ARG A 68 -0.005 -12.519 -0.163 1.00 0.52 H new ATOM 0 HG3 ARG A 68 -1.351 -12.092 0.875 1.00 0.52 H new ATOM 0 HD2 ARG A 68 -2.774 -13.794 -0.322 1.00 1.11 H new ATOM 0 HD3 ARG A 68 -1.381 -14.253 -1.281 1.00 1.11 H new ATOM 0 HE ARG A 68 -1.947 -15.044 1.450 1.00 1.74 H new ATOM 0 HH11 ARG A 68 0.716 -14.407 -0.807 1.00 3.16 H new ATOM 0 HH12 ARG A 68 1.871 -15.387 0.102 1.00 3.16 H new ATOM 0 HH21 ARG A 68 -0.445 -16.261 2.642 1.00 3.22 H new ATOM 0 HH22 ARG A 68 1.213 -16.439 2.059 1.00 3.22 H new ATOM 1023 N ASP A 69 -0.626 -8.845 -3.182 1.00 0.86 N ATOM 1024 CA ASP A 69 -1.142 -7.870 -4.098 1.00 1.07 C ATOM 1025 C ASP A 69 -2.438 -8.433 -4.632 1.00 0.87 C ATOM 1026 O ASP A 69 -2.609 -9.643 -4.785 1.00 1.20 O ATOM 1027 CB ASP A 69 -0.144 -7.523 -5.206 1.00 1.44 C ATOM 1028 CG ASP A 69 -0.148 -8.514 -6.358 1.00 1.57 C ATOM 1029 OD1 ASP A 69 0.142 -9.701 -6.103 1.00 2.41 O ATOM 1030 OD2 ASP A 69 -0.447 -8.047 -7.482 1.00 2.80 O ATOM 0 H ASP A 69 0.226 -9.309 -3.496 1.00 0.86 H new ATOM 0 HA ASP A 69 -1.319 -6.920 -3.594 1.00 1.07 H new ATOM 0 HB2 ASP A 69 -0.372 -6.529 -5.591 1.00 1.44 H new ATOM 0 HB3 ASP A 69 0.858 -7.477 -4.780 1.00 1.44 H new ATOM 1035 N GLU A 70 -3.371 -7.519 -4.815 1.00 0.68 N ATOM 1036 CA GLU A 70 -4.666 -7.801 -5.371 1.00 0.65 C ATOM 1037 C GLU A 70 -4.793 -7.284 -6.797 1.00 0.67 C ATOM 1038 O GLU A 70 -3.930 -6.581 -7.327 1.00 0.75 O ATOM 1039 CB GLU A 70 -5.794 -7.283 -4.463 1.00 0.77 C ATOM 1040 CG GLU A 70 -6.356 -8.405 -3.608 1.00 0.46 C ATOM 1041 CD GLU A 70 -7.114 -9.436 -4.419 1.00 1.43 C ATOM 1042 OE1 GLU A 70 -7.339 -9.157 -5.616 1.00 2.61 O ATOM 1043 OE2 GLU A 70 -7.429 -10.488 -3.819 1.00 2.37 O ATOM 0 H GLU A 70 -3.239 -6.537 -4.573 1.00 0.68 H new ATOM 0 HA GLU A 70 -4.770 -8.885 -5.421 1.00 0.65 H new ATOM 0 HB2 GLU A 70 -5.415 -6.487 -3.823 1.00 0.77 H new ATOM 0 HB3 GLU A 70 -6.588 -6.851 -5.072 1.00 0.77 H new ATOM 0 HG2 GLU A 70 -5.540 -8.895 -3.077 1.00 0.46 H new ATOM 0 HG3 GLU A 70 -7.020 -7.983 -2.853 1.00 0.46 H new ATOM 1050 N GLN A 71 -5.914 -7.657 -7.406 1.00 0.70 N ATOM 1051 CA GLN A 71 -6.302 -7.221 -8.733 1.00 0.72 C ATOM 1052 C GLN A 71 -6.570 -5.711 -8.760 1.00 0.75 C ATOM 1053 O GLN A 71 -6.566 -5.027 -7.728 1.00 0.87 O ATOM 1054 CB GLN A 71 -7.514 -8.045 -9.185 1.00 0.83 C ATOM 1055 CG GLN A 71 -8.805 -7.604 -8.481 1.00 1.72 C ATOM 1056 CD GLN A 71 -9.717 -8.786 -8.182 1.00 2.52 C ATOM 1057 OE1 GLN A 71 -10.512 -9.212 -9.010 1.00 3.13 O ATOM 1058 NE2 GLN A 71 -9.582 -9.345 -6.990 1.00 3.31 N ATOM 0 H GLN A 71 -6.591 -8.287 -6.975 1.00 0.70 H new ATOM 0 HA GLN A 71 -5.488 -7.392 -9.437 1.00 0.72 H new ATOM 0 HB2 GLN A 71 -7.637 -7.946 -10.263 1.00 0.83 H new ATOM 0 HB3 GLN A 71 -7.332 -9.100 -8.980 1.00 0.83 H new ATOM 0 HG2 GLN A 71 -8.556 -7.093 -7.551 1.00 1.72 H new ATOM 0 HG3 GLN A 71 -9.334 -6.886 -9.108 1.00 1.72 H new ATOM 0 HE21 GLN A 71 -8.910 -8.966 -6.322 1.00 3.31 H new ATOM 0 HE22 GLN A 71 -10.149 -10.155 -6.739 1.00 3.31 H new