USER MOD reduce.3.24.130724 H: found=0, std=0, add=522, rem=0, adj=14 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 USER MOD Set 1.2: A 65 TYR OH : rot -116:sc= 0.861 USER MOD Set 2.1: A 58 SER OG : rot 180:sc=0.000777 USER MOD Set 2.2: A 62 LYS NZ :NH3+ 173:sc= 0.00059 (180deg=-0.0221) USER MOD Single : A 4 THR OG1 : rot 18:sc= 0.263 USER MOD Single : A 6 TYR OH : rot 150:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl -174:sc= -0.0288 (180deg=-0.0811) USER MOD Single : A 15 CYS SG : rot 180:sc= -0.185 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0.29 X(o=0.29,f=-0.054) USER MOD Single : A 28 GLN :FLIP amide:sc= -0.257 F(o=-1.1,f=-0.26) USER MOD Single : A 33 ASN : amide:sc= -0.201 K(o=-0.2,f=-0.97) USER MOD Single : A 34 GLN : amide:sc= -0.109 X(o=-0.11,f=0) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 THR OG1 : rot -140:sc= 0.0202 USER MOD Single : A 43 LYS NZ :NH3+ 171:sc= 1.2 (180deg=1.01) USER MOD Single : A 50 ASN : amide:sc= -0.555 K(o=-0.56,f=-3.7!) USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 GLN : amide:sc= -0.693 X(o=-0.69,f=-0.99) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 71 GLN : amide:sc= 0.608 K(o=0.61,f=-0.68) USER MOD ----------------------------------------------------------------- ATOM 19 N THR A 4 -5.311 4.147 -12.462 1.00 0.52 N ATOM 20 CA THR A 4 -5.432 2.724 -12.189 1.00 0.43 C ATOM 21 C THR A 4 -5.499 2.498 -10.691 1.00 0.37 C ATOM 22 O THR A 4 -4.718 3.069 -9.929 1.00 0.49 O ATOM 23 CB THR A 4 -4.322 1.899 -12.849 1.00 0.66 C ATOM 24 OG1 THR A 4 -4.189 2.331 -14.177 1.00 0.91 O ATOM 25 CG2 THR A 4 -4.731 0.422 -12.895 1.00 0.89 C ATOM 0 HA THR A 4 -6.360 2.370 -12.638 1.00 0.43 H new ATOM 0 HB THR A 4 -3.397 2.020 -12.285 1.00 0.66 H new ATOM 0 HG1 THR A 4 -4.608 3.211 -14.278 1.00 0.91 H new ATOM 0 HG21 THR A 4 -3.939 -0.160 -13.365 1.00 0.89 H new ATOM 0 HG22 THR A 4 -4.896 0.058 -11.881 1.00 0.89 H new ATOM 0 HG23 THR A 4 -5.650 0.317 -13.472 1.00 0.89 H new ATOM 33 N ARG A 5 -6.456 1.655 -10.304 1.00 0.33 N ATOM 34 CA ARG A 5 -6.736 1.316 -8.933 1.00 0.40 C ATOM 35 C ARG A 5 -6.053 -0.008 -8.631 1.00 0.31 C ATOM 36 O ARG A 5 -6.464 -1.047 -9.140 1.00 0.56 O ATOM 37 CB ARG A 5 -8.247 1.158 -8.748 1.00 0.67 C ATOM 38 CG ARG A 5 -8.536 0.937 -7.259 1.00 0.76 C ATOM 39 CD ARG A 5 -9.025 2.207 -6.577 1.00 1.51 C ATOM 40 NE ARG A 5 -10.388 2.588 -6.991 1.00 1.91 N ATOM 41 CZ ARG A 5 -10.751 3.572 -7.837 1.00 3.28 C ATOM 42 NH1 ARG A 5 -9.857 4.347 -8.451 1.00 4.73 N ATOM 43 NH2 ARG A 5 -12.051 3.772 -8.084 1.00 4.07 N ATOM 0 H ARG A 5 -7.070 1.181 -10.967 1.00 0.33 H new ATOM 0 HA ARG A 5 -6.373 2.097 -8.264 1.00 0.40 H new ATOM 0 HB2 ARG A 5 -8.767 2.046 -9.107 1.00 0.67 H new ATOM 0 HB3 ARG A 5 -8.614 0.315 -9.334 1.00 0.67 H new ATOM 0 HG2 ARG A 5 -9.286 0.154 -7.148 1.00 0.76 H new ATOM 0 HG3 ARG A 5 -7.632 0.585 -6.763 1.00 0.76 H new ATOM 0 HD2 ARG A 5 -9.005 2.065 -5.496 1.00 1.51 H new ATOM 0 HD3 ARG A 5 -8.339 3.023 -6.804 1.00 1.51 H new ATOM 0 HE ARG A 5 -11.148 2.040 -6.588 1.00 1.91 H new ATOM 0 HH11 ARG A 5 -8.860 4.205 -8.287 1.00 4.73 H new ATOM 0 HH12 ARG A 5 -10.170 5.082 -9.085 1.00 4.73 H new ATOM 0 HH21 ARG A 5 -12.752 3.183 -7.634 1.00 4.07 H new ATOM 0 HH22 ARG A 5 -12.341 4.513 -8.722 1.00 4.07 H new ATOM 57 N TYR A 6 -5.041 0.031 -7.775 1.00 0.28 N ATOM 58 CA TYR A 6 -4.436 -1.173 -7.230 1.00 0.28 C ATOM 59 C TYR A 6 -4.859 -1.442 -5.796 1.00 0.29 C ATOM 60 O TYR A 6 -4.727 -0.552 -4.955 1.00 0.37 O ATOM 61 CB TYR A 6 -2.935 -1.094 -7.391 1.00 0.29 C ATOM 62 CG TYR A 6 -2.528 -0.762 -8.799 1.00 0.32 C ATOM 63 CD1 TYR A 6 -2.900 -1.638 -9.833 1.00 1.71 C ATOM 64 CD2 TYR A 6 -1.916 0.463 -9.094 1.00 1.65 C ATOM 65 CE1 TYR A 6 -2.525 -1.355 -11.154 1.00 1.83 C ATOM 66 CE2 TYR A 6 -1.606 0.775 -10.424 1.00 1.63 C ATOM 67 CZ TYR A 6 -1.845 -0.160 -11.446 1.00 0.67 C ATOM 68 OH TYR A 6 -1.468 0.121 -12.723 1.00 0.94 O ATOM 0 H TYR A 6 -4.618 0.897 -7.440 1.00 0.28 H new ATOM 0 HA TYR A 6 -4.800 -2.032 -7.794 1.00 0.28 H new ATOM 0 HB2 TYR A 6 -2.539 -0.338 -6.713 1.00 0.29 H new ATOM 0 HB3 TYR A 6 -2.490 -2.046 -7.102 1.00 0.29 H new ATOM 0 HD1 TYR A 6 -3.473 -2.526 -9.611 1.00 1.71 H new ATOM 0 HD2 TYR A 6 -1.685 1.161 -8.303 1.00 1.65 H new ATOM 0 HE1 TYR A 6 -2.758 -2.053 -11.945 1.00 1.83 H new ATOM 0 HE2 TYR A 6 -1.181 1.738 -10.665 1.00 1.63 H new ATOM 0 HH TYR A 6 -1.464 1.092 -12.857 1.00 0.94 H new ATOM 78 N SER A 7 -5.329 -2.671 -5.525 1.00 0.30 N ATOM 79 CA SER A 7 -5.693 -3.108 -4.186 1.00 0.34 C ATOM 80 C SER A 7 -4.666 -4.130 -3.662 1.00 0.32 C ATOM 81 O SER A 7 -4.051 -4.838 -4.468 1.00 0.33 O ATOM 82 CB SER A 7 -7.131 -3.644 -4.202 1.00 0.42 C ATOM 83 OG SER A 7 -7.985 -2.763 -4.915 1.00 2.12 O ATOM 0 H SER A 7 -5.464 -3.386 -6.240 1.00 0.30 H new ATOM 0 HA SER A 7 -5.669 -2.269 -3.490 1.00 0.34 H new ATOM 0 HB2 SER A 7 -7.152 -4.631 -4.663 1.00 0.42 H new ATOM 0 HB3 SER A 7 -7.492 -3.762 -3.180 1.00 0.42 H new ATOM 0 HG SER A 7 -8.897 -3.121 -4.916 1.00 2.12 H new ATOM 89 N TRP A 8 -4.430 -4.181 -2.339 1.00 0.31 N ATOM 90 CA TRP A 8 -3.698 -5.282 -1.694 1.00 0.33 C ATOM 91 C TRP A 8 -4.401 -5.744 -0.413 1.00 0.33 C ATOM 92 O TRP A 8 -5.266 -5.032 0.103 1.00 0.40 O ATOM 93 CB TRP A 8 -2.227 -5.017 -1.371 1.00 0.33 C ATOM 94 CG TRP A 8 -1.316 -4.384 -2.356 1.00 0.32 C ATOM 95 CD1 TRP A 8 -0.112 -4.844 -2.726 1.00 0.49 C ATOM 96 CD2 TRP A 8 -1.409 -3.094 -2.979 1.00 0.38 C ATOM 97 NE1 TRP A 8 0.595 -3.758 -3.254 1.00 0.84 N ATOM 98 CE2 TRP A 8 -0.102 -2.558 -3.075 1.00 0.85 C ATOM 99 CE3 TRP A 8 -2.177 -2.638 -4.059 1.00 0.72 C ATOM 100 CZ2 TRP A 8 -0.035 -1.278 -3.690 1.00 1.09 C ATOM 101 CZ3 TRP A 8 -1.416 -2.286 -5.220 1.00 0.70 C ATOM 102 CH2 TRP A 8 -0.437 -1.317 -5.012 1.00 0.49 C ATOM 0 H TRP A 8 -4.742 -3.460 -1.689 1.00 0.31 H new ATOM 0 HA TRP A 8 -3.705 -6.060 -2.457 1.00 0.33 H new ATOM 0 HB2 TRP A 8 -2.207 -4.395 -0.476 1.00 0.33 H new ATOM 0 HB3 TRP A 8 -1.785 -5.976 -1.102 1.00 0.33 H new ATOM 0 HD1 TRP A 8 0.244 -5.859 -2.634 1.00 0.49 H new ATOM 0 HE1 TRP A 8 1.504 -3.832 -3.712 1.00 0.84 H new ATOM 0 HE3 TRP A 8 -3.253 -2.559 -4.019 1.00 0.72 H new ATOM 0 HZ2 TRP A 8 0.291 -0.381 -3.184 1.00 1.09 H new ATOM 0 HZ3 TRP A 8 -1.588 -2.738 -6.185 1.00 0.70 H new ATOM 0 HH2 TRP A 8 -0.042 -0.677 -5.787 1.00 0.49 H new ATOM 113 N LYS A 9 -3.977 -6.903 0.111 1.00 0.32 N ATOM 114 CA LYS A 9 -4.492 -7.555 1.306 1.00 0.34 C ATOM 115 C LYS A 9 -3.329 -7.614 2.295 1.00 0.37 C ATOM 116 O LYS A 9 -2.397 -8.379 2.052 1.00 0.52 O ATOM 117 CB LYS A 9 -4.992 -8.966 0.915 1.00 0.51 C ATOM 118 CG LYS A 9 -4.075 -9.706 -0.089 1.00 1.85 C ATOM 119 CD LYS A 9 -4.662 -11.014 -0.624 1.00 1.53 C ATOM 120 CE LYS A 9 -4.607 -12.148 0.405 1.00 2.15 C ATOM 121 NZ LYS A 9 -4.983 -13.441 -0.204 1.00 2.89 N ATOM 0 H LYS A 9 -3.221 -7.435 -0.319 1.00 0.32 H new ATOM 0 HA LYS A 9 -5.330 -7.023 1.757 1.00 0.34 H new ATOM 0 HB2 LYS A 9 -5.086 -9.570 1.818 1.00 0.51 H new ATOM 0 HB3 LYS A 9 -5.989 -8.880 0.484 1.00 0.51 H new ATOM 0 HG2 LYS A 9 -3.865 -9.044 -0.929 1.00 1.85 H new ATOM 0 HG3 LYS A 9 -3.122 -9.919 0.395 1.00 1.85 H new ATOM 0 HD2 LYS A 9 -5.697 -10.848 -0.922 1.00 1.53 H new ATOM 0 HD3 LYS A 9 -4.117 -11.314 -1.519 1.00 1.53 H new ATOM 0 HE2 LYS A 9 -3.602 -12.217 0.820 1.00 2.15 H new ATOM 0 HE3 LYS A 9 -5.279 -11.924 1.233 1.00 2.15 H new ATOM 0 HZ1 LYS A 9 -4.937 -14.190 0.516 1.00 2.89 H new ATOM 0 HZ2 LYS A 9 -5.951 -13.380 -0.578 1.00 2.89 H new ATOM 0 HZ3 LYS A 9 -4.326 -13.664 -0.979 1.00 2.89 H new ATOM 135 N VAL A 10 -3.313 -6.791 3.349 1.00 0.36 N ATOM 136 CA VAL A 10 -2.145 -6.656 4.201 1.00 0.41 C ATOM 137 C VAL A 10 -2.441 -7.324 5.538 1.00 0.50 C ATOM 138 O VAL A 10 -3.575 -7.283 6.003 1.00 0.98 O ATOM 139 CB VAL A 10 -1.806 -5.169 4.359 1.00 0.46 C ATOM 140 CG1 VAL A 10 -0.430 -5.012 5.000 1.00 0.57 C ATOM 141 CG2 VAL A 10 -1.771 -4.477 2.995 1.00 0.51 C ATOM 0 H VAL A 10 -4.104 -6.209 3.627 1.00 0.36 H new ATOM 0 HA VAL A 10 -1.276 -7.146 3.761 1.00 0.41 H new ATOM 0 HB VAL A 10 -2.574 -4.716 4.986 1.00 0.46 H new ATOM 0 HG11 VAL A 10 -0.198 -3.953 5.108 1.00 0.57 H new ATOM 0 HG12 VAL A 10 -0.430 -5.486 5.982 1.00 0.57 H new ATOM 0 HG13 VAL A 10 0.322 -5.486 4.369 1.00 0.57 H new ATOM 0 HG21 VAL A 10 -1.529 -3.423 3.128 1.00 0.51 H new ATOM 0 HG22 VAL A 10 -1.013 -4.947 2.368 1.00 0.51 H new ATOM 0 HG23 VAL A 10 -2.746 -4.568 2.516 1.00 0.51 H new ATOM 151 N SER A 11 -1.438 -7.954 6.153 1.00 0.36 N ATOM 152 CA SER A 11 -1.592 -8.597 7.448 1.00 0.43 C ATOM 153 C SER A 11 -0.508 -8.060 8.378 1.00 0.47 C ATOM 154 O SER A 11 0.643 -8.485 8.297 1.00 0.62 O ATOM 155 CB SER A 11 -1.546 -10.123 7.273 1.00 0.56 C ATOM 156 OG SER A 11 -2.396 -10.756 8.209 1.00 0.90 O ATOM 0 H SER A 11 -0.499 -8.030 5.763 1.00 0.36 H new ATOM 0 HA SER A 11 -2.558 -8.370 7.899 1.00 0.43 H new ATOM 0 HB2 SER A 11 -1.850 -10.388 6.260 1.00 0.56 H new ATOM 0 HB3 SER A 11 -0.524 -10.479 7.403 1.00 0.56 H new ATOM 0 HG SER A 11 -2.356 -11.727 8.083 1.00 0.90 H new ATOM 162 N GLY A 12 -0.874 -7.095 9.228 1.00 0.48 N ATOM 163 CA GLY A 12 0.004 -6.557 10.261 1.00 0.57 C ATOM 164 C GLY A 12 -0.353 -5.114 10.610 1.00 0.60 C ATOM 165 O GLY A 12 -0.220 -4.691 11.757 1.00 0.76 O ATOM 0 H GLY A 12 -1.798 -6.664 9.214 1.00 0.48 H new ATOM 0 HA2 GLY A 12 -0.065 -7.176 11.156 1.00 0.57 H new ATOM 0 HA3 GLY A 12 1.038 -6.604 9.920 1.00 0.57 H new ATOM 169 N MET A 13 -0.788 -4.344 9.612 1.00 0.55 N ATOM 170 CA MET A 13 -1.128 -2.945 9.812 1.00 0.60 C ATOM 171 C MET A 13 -2.406 -2.790 10.650 1.00 0.74 C ATOM 172 O MET A 13 -3.496 -2.782 10.097 1.00 1.17 O ATOM 173 CB MET A 13 -1.184 -2.205 8.460 1.00 0.62 C ATOM 174 CG MET A 13 -2.199 -2.743 7.434 1.00 1.56 C ATOM 175 SD MET A 13 -2.221 -1.878 5.847 1.00 1.98 S ATOM 176 CE MET A 13 -2.960 -0.299 6.324 1.00 2.07 C ATOM 0 H MET A 13 -0.912 -4.673 8.654 1.00 0.55 H new ATOM 0 HA MET A 13 -0.339 -2.470 10.395 1.00 0.60 H new ATOM 0 HB2 MET A 13 -1.413 -1.157 8.652 1.00 0.62 H new ATOM 0 HB3 MET A 13 -0.192 -2.237 8.010 1.00 0.62 H new ATOM 0 HG2 MET A 13 -1.985 -3.796 7.253 1.00 1.56 H new ATOM 0 HG3 MET A 13 -3.196 -2.691 7.872 1.00 1.56 H new ATOM 0 HE1 MET A 13 -3.138 0.303 5.433 1.00 2.07 H new ATOM 0 HE2 MET A 13 -3.906 -0.479 6.835 1.00 2.07 H new ATOM 0 HE3 MET A 13 -2.283 0.233 6.992 1.00 2.07 H new ATOM 186 N ASP A 14 -2.280 -2.593 11.966 1.00 0.67 N ATOM 187 CA ASP A 14 -3.374 -2.093 12.800 1.00 0.77 C ATOM 188 C ASP A 14 -2.807 -1.272 13.962 1.00 0.77 C ATOM 189 O ASP A 14 -2.587 -1.791 15.054 1.00 1.15 O ATOM 190 CB ASP A 14 -4.278 -3.233 13.289 1.00 1.13 C ATOM 191 CG ASP A 14 -5.438 -2.695 14.123 1.00 1.86 C ATOM 192 OD1 ASP A 14 -5.841 -1.538 13.868 1.00 2.66 O ATOM 193 OD2 ASP A 14 -5.902 -3.447 15.007 1.00 2.74 O ATOM 0 H ASP A 14 -1.419 -2.776 12.481 1.00 0.67 H new ATOM 0 HA ASP A 14 -4.004 -1.440 12.196 1.00 0.77 H new ATOM 0 HB2 ASP A 14 -4.667 -3.786 12.434 1.00 1.13 H new ATOM 0 HB3 ASP A 14 -3.694 -3.935 13.883 1.00 1.13 H new ATOM 198 N CYS A 15 -2.499 0.005 13.712 1.00 0.55 N ATOM 199 CA CYS A 15 -2.055 0.934 14.745 1.00 0.59 C ATOM 200 C CYS A 15 -2.364 2.381 14.338 1.00 0.79 C ATOM 201 O CYS A 15 -3.482 2.844 14.533 1.00 2.16 O ATOM 202 CB CYS A 15 -0.574 0.688 15.071 1.00 0.66 C ATOM 203 SG CYS A 15 -0.050 1.864 16.337 1.00 1.77 S ATOM 0 H CYS A 15 -2.552 0.421 12.782 1.00 0.55 H new ATOM 0 HA CYS A 15 -2.610 0.757 15.667 1.00 0.59 H new ATOM 0 HB2 CYS A 15 -0.430 -0.334 15.423 1.00 0.66 H new ATOM 0 HB3 CYS A 15 0.034 0.804 14.174 1.00 0.66 H new ATOM 0 HG CYS A 15 1.202 1.664 16.623 1.00 1.77 H new ATOM 209 N ALA A 16 -1.397 3.092 13.748 1.00 0.87 N ATOM 210 CA ALA A 16 -1.526 4.476 13.293 1.00 0.84 C ATOM 211 C ALA A 16 -0.232 4.872 12.586 1.00 1.06 C ATOM 212 O ALA A 16 -0.213 5.169 11.392 1.00 2.15 O ATOM 213 CB ALA A 16 -1.806 5.419 14.473 1.00 1.08 C ATOM 0 H ALA A 16 -0.471 2.703 13.569 1.00 0.87 H new ATOM 0 HA ALA A 16 -2.367 4.558 12.605 1.00 0.84 H new ATOM 0 HB1 ALA A 16 -1.898 6.442 14.108 1.00 1.08 H new ATOM 0 HB2 ALA A 16 -2.734 5.124 14.962 1.00 1.08 H new ATOM 0 HB3 ALA A 16 -0.985 5.361 15.188 1.00 1.08 H new ATOM 219 N ALA A 17 0.880 4.788 13.320 1.00 0.68 N ATOM 220 CA ALA A 17 2.215 4.944 12.758 1.00 0.69 C ATOM 221 C ALA A 17 2.416 4.007 11.564 1.00 0.53 C ATOM 222 O ALA A 17 3.100 4.358 10.602 1.00 0.61 O ATOM 223 CB ALA A 17 3.261 4.676 13.842 1.00 0.93 C ATOM 0 H ALA A 17 0.875 4.609 14.324 1.00 0.68 H new ATOM 0 HA ALA A 17 2.331 5.966 12.399 1.00 0.69 H new ATOM 0 HB1 ALA A 17 4.260 4.793 13.421 1.00 0.93 H new ATOM 0 HB2 ALA A 17 3.127 5.384 14.660 1.00 0.93 H new ATOM 0 HB3 ALA A 17 3.143 3.660 14.219 1.00 0.93 H new ATOM 229 N CYS A 18 1.802 2.819 11.619 1.00 0.41 N ATOM 230 CA CYS A 18 1.945 1.821 10.584 1.00 0.40 C ATOM 231 C CYS A 18 1.177 2.287 9.358 1.00 0.32 C ATOM 232 O CYS A 18 1.681 2.177 8.241 1.00 0.32 O ATOM 233 CB CYS A 18 1.450 0.454 11.072 1.00 0.52 C ATOM 234 SG CYS A 18 2.710 -0.287 12.140 1.00 1.78 S ATOM 0 H CYS A 18 1.195 2.535 12.388 1.00 0.41 H new ATOM 0 HA CYS A 18 2.997 1.701 10.325 1.00 0.40 H new ATOM 0 HB2 CYS A 18 0.513 0.566 11.618 1.00 0.52 H new ATOM 0 HB3 CYS A 18 1.247 -0.198 10.222 1.00 0.52 H new ATOM 0 HG CYS A 18 2.296 -1.446 12.559 1.00 1.78 H new ATOM 240 N ALA A 19 -0.020 2.848 9.568 1.00 0.34 N ATOM 241 CA ALA A 19 -0.811 3.379 8.474 1.00 0.38 C ATOM 242 C ALA A 19 -0.042 4.479 7.754 1.00 0.35 C ATOM 243 O ALA A 19 0.005 4.498 6.526 1.00 0.41 O ATOM 244 CB ALA A 19 -2.184 3.881 8.931 1.00 0.50 C ATOM 0 H ALA A 19 -0.453 2.941 10.487 1.00 0.34 H new ATOM 0 HA ALA A 19 -0.995 2.560 7.779 1.00 0.38 H new ATOM 0 HB1 ALA A 19 -2.734 4.268 8.073 1.00 0.50 H new ATOM 0 HB2 ALA A 19 -2.742 3.058 9.379 1.00 0.50 H new ATOM 0 HB3 ALA A 19 -2.055 4.675 9.667 1.00 0.50 H new ATOM 250 N ARG A 20 0.601 5.385 8.497 1.00 0.30 N ATOM 251 CA ARG A 20 1.435 6.353 7.834 1.00 0.33 C ATOM 252 C ARG A 20 2.545 5.639 7.071 1.00 0.29 C ATOM 253 O ARG A 20 2.706 5.846 5.876 1.00 0.32 O ATOM 254 CB ARG A 20 2.003 7.396 8.769 1.00 0.40 C ATOM 255 CG ARG A 20 0.906 8.241 9.430 1.00 0.50 C ATOM 256 CD ARG A 20 1.363 8.679 10.822 1.00 0.85 C ATOM 257 NE ARG A 20 0.526 9.780 11.325 1.00 1.21 N ATOM 258 CZ ARG A 20 0.704 10.403 12.501 1.00 2.04 C ATOM 259 NH1 ARG A 20 1.612 9.938 13.365 1.00 3.05 N ATOM 260 NH2 ARG A 20 -0.019 11.489 12.802 1.00 2.60 N ATOM 0 H ARG A 20 0.556 5.458 9.513 1.00 0.30 H new ATOM 0 HA ARG A 20 0.801 6.898 7.135 1.00 0.33 H new ATOM 0 HB2 ARG A 20 2.596 6.905 9.541 1.00 0.40 H new ATOM 0 HB3 ARG A 20 2.678 8.049 8.215 1.00 0.40 H new ATOM 0 HG2 ARG A 20 0.687 9.115 8.817 1.00 0.50 H new ATOM 0 HG3 ARG A 20 -0.016 7.664 9.504 1.00 0.50 H new ATOM 0 HD2 ARG A 20 1.312 7.834 11.509 1.00 0.85 H new ATOM 0 HD3 ARG A 20 2.405 8.996 10.784 1.00 0.85 H new ATOM 0 HE ARG A 20 -0.246 10.093 10.737 1.00 1.21 H new ATOM 0 HH11 ARG A 20 2.165 9.114 13.129 1.00 3.05 H new ATOM 0 HH12 ARG A 20 1.752 10.407 14.260 1.00 3.05 H new ATOM 0 HH21 ARG A 20 -0.706 11.844 12.137 1.00 2.60 H new ATOM 0 HH22 ARG A 20 0.118 11.961 13.696 1.00 2.60 H new ATOM 274 N LYS A 21 3.327 4.800 7.743 1.00 0.27 N ATOM 275 CA LYS A 21 4.411 4.092 7.080 1.00 0.28 C ATOM 276 C LYS A 21 3.958 3.413 5.782 1.00 0.23 C ATOM 277 O LYS A 21 4.678 3.489 4.792 1.00 0.26 O ATOM 278 CB LYS A 21 5.047 3.123 8.071 1.00 0.39 C ATOM 279 CG LYS A 21 6.130 3.858 8.866 1.00 0.83 C ATOM 280 CD LYS A 21 6.609 2.987 10.029 1.00 1.47 C ATOM 281 CE LYS A 21 7.992 3.453 10.511 1.00 1.91 C ATOM 282 NZ LYS A 21 8.556 2.552 11.538 1.00 3.54 N ATOM 0 H LYS A 21 3.230 4.596 8.738 1.00 0.27 H new ATOM 0 HA LYS A 21 5.168 4.810 6.765 1.00 0.28 H new ATOM 0 HB2 LYS A 21 4.290 2.725 8.746 1.00 0.39 H new ATOM 0 HB3 LYS A 21 5.480 2.274 7.542 1.00 0.39 H new ATOM 0 HG2 LYS A 21 6.969 4.101 8.214 1.00 0.83 H new ATOM 0 HG3 LYS A 21 5.737 4.801 9.245 1.00 0.83 H new ATOM 0 HD2 LYS A 21 5.894 3.039 10.850 1.00 1.47 H new ATOM 0 HD3 LYS A 21 6.658 1.944 9.715 1.00 1.47 H new ATOM 0 HE2 LYS A 21 8.673 3.505 9.661 1.00 1.91 H new ATOM 0 HE3 LYS A 21 7.913 4.461 10.918 1.00 1.91 H new ATOM 0 HZ1 LYS A 21 9.489 2.904 11.834 1.00 3.54 H new ATOM 0 HZ2 LYS A 21 7.920 2.522 12.360 1.00 3.54 H new ATOM 0 HZ3 LYS A 21 8.657 1.595 11.143 1.00 3.54 H new ATOM 296 N VAL A 22 2.761 2.820 5.748 1.00 0.25 N ATOM 297 CA VAL A 22 2.179 2.329 4.517 1.00 0.31 C ATOM 298 C VAL A 22 2.086 3.456 3.502 1.00 0.30 C ATOM 299 O VAL A 22 2.679 3.341 2.436 1.00 0.39 O ATOM 300 CB VAL A 22 0.766 1.791 4.762 1.00 0.37 C ATOM 301 CG1 VAL A 22 0.072 1.529 3.426 1.00 0.48 C ATOM 302 CG2 VAL A 22 0.770 0.476 5.539 1.00 0.41 C ATOM 0 H VAL A 22 2.179 2.672 6.573 1.00 0.25 H new ATOM 0 HA VAL A 22 2.817 1.529 4.141 1.00 0.31 H new ATOM 0 HB VAL A 22 0.243 2.548 5.346 1.00 0.37 H new ATOM 0 HG11 VAL A 22 -0.933 1.146 3.607 1.00 0.48 H new ATOM 0 HG12 VAL A 22 0.010 2.458 2.860 1.00 0.48 H new ATOM 0 HG13 VAL A 22 0.643 0.795 2.857 1.00 0.48 H new ATOM 0 HG21 VAL A 22 -0.256 0.137 5.686 1.00 0.41 H new ATOM 0 HG22 VAL A 22 1.324 -0.277 4.978 1.00 0.41 H new ATOM 0 HG23 VAL A 22 1.245 0.628 6.508 1.00 0.41 H new ATOM 312 N GLU A 23 1.311 4.513 3.787 1.00 0.26 N ATOM 313 CA GLU A 23 1.001 5.471 2.738 1.00 0.29 C ATOM 314 C GLU A 23 2.319 6.037 2.242 1.00 0.28 C ATOM 315 O GLU A 23 2.568 6.062 1.048 1.00 0.36 O ATOM 316 CB GLU A 23 0.003 6.560 3.172 1.00 0.35 C ATOM 317 CG GLU A 23 0.515 7.437 4.314 1.00 0.35 C ATOM 318 CD GLU A 23 -0.349 8.663 4.559 1.00 0.61 C ATOM 319 OE1 GLU A 23 -0.138 9.647 3.812 1.00 1.96 O ATOM 320 OE2 GLU A 23 -1.156 8.611 5.508 1.00 1.52 O ATOM 0 H GLU A 23 0.905 4.715 4.701 1.00 0.26 H new ATOM 0 HA GLU A 23 0.480 4.965 1.925 1.00 0.29 H new ATOM 0 HB2 GLU A 23 -0.228 7.192 2.315 1.00 0.35 H new ATOM 0 HB3 GLU A 23 -0.929 6.086 3.479 1.00 0.35 H new ATOM 0 HG2 GLU A 23 0.560 6.844 5.227 1.00 0.35 H new ATOM 0 HG3 GLU A 23 1.533 7.756 4.090 1.00 0.35 H new ATOM 327 N ASN A 24 3.194 6.418 3.170 1.00 0.25 N ATOM 328 CA ASN A 24 4.481 7.021 2.891 1.00 0.27 C ATOM 329 C ASN A 24 5.360 6.054 2.086 1.00 0.26 C ATOM 330 O ASN A 24 6.065 6.489 1.171 1.00 0.30 O ATOM 331 CB ASN A 24 5.127 7.469 4.208 1.00 0.32 C ATOM 332 CG ASN A 24 4.439 8.700 4.815 1.00 0.36 C ATOM 333 OD1 ASN A 24 4.820 9.835 4.552 1.00 0.56 O ATOM 334 ND2 ASN A 24 3.409 8.479 5.627 1.00 0.32 N ATOM 0 H ASN A 24 3.014 6.309 4.168 1.00 0.25 H new ATOM 0 HA ASN A 24 4.357 7.909 2.271 1.00 0.27 H new ATOM 0 HB2 ASN A 24 5.091 6.648 4.924 1.00 0.32 H new ATOM 0 HB3 ASN A 24 6.179 7.694 4.034 1.00 0.32 H new ATOM 0 HD21 ASN A 24 2.914 9.265 6.049 1.00 0.32 H new ATOM 0 HD22 ASN A 24 3.114 7.524 5.828 1.00 0.32 H new ATOM 341 N ALA A 25 5.285 4.745 2.370 1.00 0.26 N ATOM 342 CA ALA A 25 5.924 3.717 1.549 1.00 0.30 C ATOM 343 C ALA A 25 5.457 3.752 0.088 1.00 0.27 C ATOM 344 O ALA A 25 6.177 3.286 -0.791 1.00 0.30 O ATOM 345 CB ALA A 25 5.751 2.327 2.175 1.00 0.40 C ATOM 0 H ALA A 25 4.780 4.374 3.175 1.00 0.26 H new ATOM 0 HA ALA A 25 6.990 3.942 1.528 1.00 0.30 H new ATOM 0 HB1 ALA A 25 6.235 1.581 1.545 1.00 0.40 H new ATOM 0 HB2 ALA A 25 6.205 2.315 3.166 1.00 0.40 H new ATOM 0 HB3 ALA A 25 4.689 2.096 2.260 1.00 0.40 H new ATOM 351 N VAL A 26 4.282 4.326 -0.182 1.00 0.26 N ATOM 352 CA VAL A 26 3.763 4.558 -1.523 1.00 0.28 C ATOM 353 C VAL A 26 4.082 5.989 -1.993 1.00 0.26 C ATOM 354 O VAL A 26 4.522 6.213 -3.115 1.00 0.31 O ATOM 355 CB VAL A 26 2.251 4.257 -1.540 1.00 0.34 C ATOM 356 CG1 VAL A 26 1.732 4.206 -2.973 1.00 1.51 C ATOM 357 CG2 VAL A 26 1.928 2.925 -0.860 1.00 1.65 C ATOM 0 H VAL A 26 3.651 4.650 0.551 1.00 0.26 H new ATOM 0 HA VAL A 26 4.251 3.886 -2.229 1.00 0.28 H new ATOM 0 HB VAL A 26 1.764 5.062 -0.990 1.00 0.34 H new ATOM 0 HG11 VAL A 26 0.663 3.992 -2.965 1.00 1.51 H new ATOM 0 HG12 VAL A 26 1.907 5.167 -3.458 1.00 1.51 H new ATOM 0 HG13 VAL A 26 2.255 3.422 -3.522 1.00 1.51 H new ATOM 0 HG21 VAL A 26 0.853 2.751 -0.894 1.00 1.65 H new ATOM 0 HG22 VAL A 26 2.443 2.117 -1.380 1.00 1.65 H new ATOM 0 HG23 VAL A 26 2.258 2.957 0.178 1.00 1.65 H new ATOM 367 N ARG A 27 3.882 6.995 -1.146 1.00 0.23 N ATOM 368 CA ARG A 27 4.026 8.395 -1.533 1.00 0.23 C ATOM 369 C ARG A 27 5.454 8.685 -1.986 1.00 0.22 C ATOM 370 O ARG A 27 5.680 9.525 -2.853 1.00 0.30 O ATOM 371 CB ARG A 27 3.613 9.319 -0.384 1.00 0.27 C ATOM 372 CG ARG A 27 2.224 8.935 0.154 1.00 0.47 C ATOM 373 CD ARG A 27 1.316 10.111 0.484 1.00 0.97 C ATOM 374 NE ARG A 27 1.737 10.797 1.711 1.00 0.81 N ATOM 375 CZ ARG A 27 1.138 11.894 2.201 1.00 1.37 C ATOM 376 NH1 ARG A 27 0.142 12.466 1.515 1.00 2.36 N ATOM 377 NH2 ARG A 27 1.560 12.429 3.351 1.00 1.97 N ATOM 0 H ARG A 27 3.615 6.862 -0.171 1.00 0.23 H new ATOM 0 HA ARG A 27 3.361 8.589 -2.375 1.00 0.23 H new ATOM 0 HB2 ARG A 27 4.348 9.259 0.419 1.00 0.27 H new ATOM 0 HB3 ARG A 27 3.601 10.353 -0.729 1.00 0.27 H new ATOM 0 HG2 ARG A 27 1.726 8.306 -0.584 1.00 0.47 H new ATOM 0 HG3 ARG A 27 2.353 8.331 1.052 1.00 0.47 H new ATOM 0 HD2 ARG A 27 1.319 10.817 -0.346 1.00 0.97 H new ATOM 0 HD3 ARG A 27 0.291 9.758 0.598 1.00 0.97 H new ATOM 0 HE ARG A 27 2.533 10.417 2.223 1.00 0.81 H new ATOM 0 HH11 ARG A 27 -0.158 12.068 0.625 1.00 2.36 H new ATOM 0 HH12 ARG A 27 -0.317 13.300 1.882 1.00 2.36 H new ATOM 0 HH21 ARG A 27 2.337 12.004 3.856 1.00 1.97 H new ATOM 0 HH22 ARG A 27 1.105 13.262 3.723 1.00 1.97 H new ATOM 391 N GLN A 28 6.416 7.961 -1.411 1.00 0.21 N ATOM 392 CA GLN A 28 7.818 8.046 -1.771 1.00 0.24 C ATOM 393 C GLN A 28 8.118 7.652 -3.226 1.00 0.23 C ATOM 394 O GLN A 28 9.248 7.856 -3.657 1.00 0.28 O ATOM 395 CB GLN A 28 8.645 7.236 -0.770 1.00 0.27 C ATOM 396 CG GLN A 28 8.454 5.725 -0.957 1.00 0.28 C ATOM 397 CD GLN A 28 9.179 4.927 0.121 1.00 0.35 C ATOM 398 OE1 GLN A 28 9.001 5.301 1.384 1.00 0.48 O flip ATOM 399 NE2 GLN A 28 9.919 3.994 -0.174 1.00 0.46 N flip ATOM 0 H GLN A 28 6.230 7.288 -0.668 1.00 0.21 H new ATOM 0 HA GLN A 28 8.106 9.096 -1.716 1.00 0.24 H new ATOM 0 HB2 GLN A 28 9.700 7.485 -0.885 1.00 0.27 H new ATOM 0 HB3 GLN A 28 8.361 7.515 0.245 1.00 0.27 H new ATOM 0 HG2 GLN A 28 7.391 5.487 -0.933 1.00 0.28 H new ATOM 0 HG3 GLN A 28 8.824 5.430 -1.939 1.00 0.28 H new ATOM 0 HE21 GLN A 28 10.038 3.727 -1.151 1.00 0.46 H new ATOM 0 HE22 GLN A 28 10.415 3.485 0.558 1.00 0.46 H new ATOM 408 N LEU A 29 7.183 7.000 -3.936 1.00 0.22 N ATOM 409 CA LEU A 29 7.383 6.551 -5.309 1.00 0.26 C ATOM 410 C LEU A 29 7.526 7.759 -6.250 1.00 0.35 C ATOM 411 O LEU A 29 8.540 8.447 -6.243 1.00 0.49 O ATOM 412 CB LEU A 29 6.261 5.585 -5.719 1.00 0.26 C ATOM 413 CG LEU A 29 6.124 4.290 -4.891 1.00 0.27 C ATOM 414 CD1 LEU A 29 5.816 3.151 -5.835 1.00 0.34 C ATOM 415 CD2 LEU A 29 7.301 3.812 -4.035 1.00 0.48 C ATOM 0 H LEU A 29 6.262 6.771 -3.563 1.00 0.22 H new ATOM 0 HA LEU A 29 8.315 5.992 -5.385 1.00 0.26 H new ATOM 0 HB2 LEU A 29 5.314 6.123 -5.669 1.00 0.26 H new ATOM 0 HB3 LEU A 29 6.415 5.307 -6.762 1.00 0.26 H new ATOM 0 HG LEU A 29 5.348 4.559 -4.175 1.00 0.27 H new ATOM 0 HD11 LEU A 29 5.715 2.226 -5.268 1.00 0.34 H new ATOM 0 HD12 LEU A 29 4.884 3.357 -6.362 1.00 0.34 H new ATOM 0 HD13 LEU A 29 6.626 3.048 -6.557 1.00 0.34 H new ATOM 0 HD21 LEU A 29 7.028 2.889 -3.524 1.00 0.48 H new ATOM 0 HD22 LEU A 29 8.165 3.631 -4.674 1.00 0.48 H new ATOM 0 HD23 LEU A 29 7.548 4.576 -3.298 1.00 0.48 H new ATOM 427 N ALA A 30 6.517 7.998 -7.088 1.00 0.32 N ATOM 428 CA ALA A 30 6.471 9.082 -8.066 1.00 0.37 C ATOM 429 C ALA A 30 5.187 8.953 -8.876 1.00 0.41 C ATOM 430 O ALA A 30 4.433 9.905 -9.030 1.00 0.43 O ATOM 431 CB ALA A 30 7.667 9.007 -9.020 1.00 0.41 C ATOM 0 H ALA A 30 5.678 7.419 -7.104 1.00 0.32 H new ATOM 0 HA ALA A 30 6.504 10.035 -7.538 1.00 0.37 H new ATOM 0 HB1 ALA A 30 7.611 9.824 -9.739 1.00 0.41 H new ATOM 0 HB2 ALA A 30 8.593 9.088 -8.450 1.00 0.41 H new ATOM 0 HB3 ALA A 30 7.650 8.055 -9.551 1.00 0.41 H new ATOM 437 N GLY A 31 4.947 7.741 -9.382 1.00 0.44 N ATOM 438 CA GLY A 31 3.805 7.441 -10.239 1.00 0.49 C ATOM 439 C GLY A 31 2.480 7.358 -9.478 1.00 0.46 C ATOM 440 O GLY A 31 1.424 7.158 -10.078 1.00 0.68 O ATOM 0 H GLY A 31 5.547 6.935 -9.205 1.00 0.44 H new ATOM 0 HA2 GLY A 31 3.726 8.209 -11.009 1.00 0.49 H new ATOM 0 HA3 GLY A 31 3.982 6.495 -10.750 1.00 0.49 H new ATOM 444 N VAL A 32 2.539 7.427 -8.151 1.00 0.38 N ATOM 445 CA VAL A 32 1.387 7.406 -7.271 1.00 0.37 C ATOM 446 C VAL A 32 0.693 8.762 -7.323 1.00 0.40 C ATOM 447 O VAL A 32 1.369 9.785 -7.387 1.00 0.51 O ATOM 448 CB VAL A 32 1.906 7.102 -5.860 1.00 0.41 C ATOM 449 CG1 VAL A 32 0.855 7.345 -4.765 1.00 0.52 C ATOM 450 CG2 VAL A 32 2.420 5.655 -5.844 1.00 0.40 C ATOM 0 H VAL A 32 3.423 7.501 -7.647 1.00 0.38 H new ATOM 0 HA VAL A 32 0.661 6.650 -7.570 1.00 0.37 H new ATOM 0 HB VAL A 32 2.716 7.793 -5.628 1.00 0.41 H new ATOM 0 HG11 VAL A 32 1.284 7.112 -3.791 1.00 0.52 H new ATOM 0 HG12 VAL A 32 0.545 8.390 -4.784 1.00 0.52 H new ATOM 0 HG13 VAL A 32 -0.010 6.706 -4.943 1.00 0.52 H new ATOM 0 HG21 VAL A 32 2.795 5.413 -4.850 1.00 0.40 H new ATOM 0 HG22 VAL A 32 1.606 4.977 -6.099 1.00 0.40 H new ATOM 0 HG23 VAL A 32 3.224 5.546 -6.572 1.00 0.40 H new ATOM 460 N ASN A 33 -0.641 8.771 -7.243 1.00 0.37 N ATOM 461 CA ASN A 33 -1.411 10.007 -7.211 1.00 0.44 C ATOM 462 C ASN A 33 -2.110 10.160 -5.869 1.00 0.50 C ATOM 463 O ASN A 33 -2.120 11.248 -5.298 1.00 0.76 O ATOM 464 CB ASN A 33 -2.407 10.027 -8.371 1.00 0.66 C ATOM 465 CG ASN A 33 -1.677 10.235 -9.690 1.00 1.44 C ATOM 466 OD1 ASN A 33 -0.849 11.132 -9.809 1.00 2.71 O ATOM 467 ND2 ASN A 33 -1.951 9.423 -10.698 1.00 1.51 N ATOM 0 H ASN A 33 -1.209 7.925 -7.199 1.00 0.37 H new ATOM 0 HA ASN A 33 -0.738 10.856 -7.329 1.00 0.44 H new ATOM 0 HB2 ASN A 33 -2.962 9.089 -8.399 1.00 0.66 H new ATOM 0 HB3 ASN A 33 -3.135 10.824 -8.221 1.00 0.66 H new ATOM 0 HD21 ASN A 33 -1.471 9.538 -11.591 1.00 1.51 H new ATOM 0 HD22 ASN A 33 -2.642 8.682 -10.583 1.00 1.51 H new ATOM 474 N GLN A 34 -2.709 9.081 -5.362 1.00 0.56 N ATOM 475 CA GLN A 34 -3.533 9.134 -4.170 1.00 0.71 C ATOM 476 C GLN A 34 -3.659 7.712 -3.650 1.00 0.55 C ATOM 477 O GLN A 34 -3.644 6.777 -4.438 1.00 0.88 O ATOM 478 CB GLN A 34 -4.891 9.775 -4.506 1.00 0.96 C ATOM 479 CG GLN A 34 -5.592 9.165 -5.733 1.00 1.26 C ATOM 480 CD GLN A 34 -6.155 10.228 -6.673 1.00 1.02 C ATOM 481 OE1 GLN A 34 -6.997 11.026 -6.274 1.00 1.33 O ATOM 482 NE2 GLN A 34 -5.706 10.260 -7.928 1.00 1.05 N ATOM 0 H GLN A 34 -2.632 8.150 -5.772 1.00 0.56 H new ATOM 0 HA GLN A 34 -3.090 9.754 -3.391 1.00 0.71 H new ATOM 0 HB2 GLN A 34 -5.548 9.680 -3.642 1.00 0.96 H new ATOM 0 HB3 GLN A 34 -4.744 10.841 -4.679 1.00 0.96 H new ATOM 0 HG2 GLN A 34 -4.885 8.540 -6.278 1.00 1.26 H new ATOM 0 HG3 GLN A 34 -6.401 8.514 -5.399 1.00 1.26 H new ATOM 0 HE21 GLN A 34 -5.005 9.586 -8.236 1.00 1.05 H new ATOM 0 HE22 GLN A 34 -6.063 10.959 -8.580 1.00 1.05 H new ATOM 491 N VAL A 35 -3.712 7.524 -2.336 1.00 0.44 N ATOM 492 CA VAL A 35 -3.775 6.229 -1.703 1.00 0.28 C ATOM 493 C VAL A 35 -4.763 6.324 -0.549 1.00 0.42 C ATOM 494 O VAL A 35 -4.898 7.399 0.032 1.00 0.60 O ATOM 495 CB VAL A 35 -2.368 5.839 -1.229 1.00 0.46 C ATOM 496 CG1 VAL A 35 -1.322 5.979 -2.337 1.00 2.19 C ATOM 497 CG2 VAL A 35 -1.868 6.611 -0.001 1.00 1.75 C ATOM 0 H VAL A 35 -3.712 8.297 -1.670 1.00 0.44 H new ATOM 0 HA VAL A 35 -4.116 5.456 -2.391 1.00 0.28 H new ATOM 0 HB VAL A 35 -2.482 4.794 -0.943 1.00 0.46 H new ATOM 0 HG11 VAL A 35 -0.344 5.692 -1.952 1.00 2.19 H new ATOM 0 HG12 VAL A 35 -1.588 5.331 -3.172 1.00 2.19 H new ATOM 0 HG13 VAL A 35 -1.288 7.014 -2.677 1.00 2.19 H new ATOM 0 HG21 VAL A 35 -0.867 6.269 0.261 1.00 1.75 H new ATOM 0 HG22 VAL A 35 -1.839 7.677 -0.228 1.00 1.75 H new ATOM 0 HG23 VAL A 35 -2.542 6.437 0.838 1.00 1.75 H new ATOM 507 N GLN A 36 -5.461 5.232 -0.220 1.00 0.49 N ATOM 508 CA GLN A 36 -6.420 5.223 0.864 1.00 0.73 C ATOM 509 C GLN A 36 -6.296 3.916 1.649 1.00 0.64 C ATOM 510 O GLN A 36 -6.843 2.869 1.300 1.00 0.87 O ATOM 511 CB GLN A 36 -7.816 5.531 0.328 1.00 1.25 C ATOM 512 CG GLN A 36 -8.317 4.486 -0.664 1.00 0.96 C ATOM 513 CD GLN A 36 -9.395 5.040 -1.586 1.00 1.11 C ATOM 514 OE1 GLN A 36 -10.574 4.749 -1.413 1.00 1.81 O ATOM 515 NE2 GLN A 36 -9.001 5.826 -2.582 1.00 1.20 N ATOM 0 H GLN A 36 -5.370 4.338 -0.702 1.00 0.49 H new ATOM 0 HA GLN A 36 -6.211 6.015 1.583 1.00 0.73 H new ATOM 0 HB2 GLN A 36 -8.514 5.595 1.163 1.00 1.25 H new ATOM 0 HB3 GLN A 36 -7.806 6.508 -0.155 1.00 1.25 H new ATOM 0 HG2 GLN A 36 -7.480 4.124 -1.262 1.00 0.96 H new ATOM 0 HG3 GLN A 36 -8.713 3.629 -0.118 1.00 0.96 H new ATOM 0 HE21 GLN A 36 -8.012 6.047 -2.696 1.00 1.20 H new ATOM 0 HE22 GLN A 36 -9.688 6.208 -3.232 1.00 1.20 H new ATOM 524 N VAL A 37 -5.583 4.024 2.760 1.00 0.45 N ATOM 525 CA VAL A 37 -5.243 2.972 3.689 1.00 0.35 C ATOM 526 C VAL A 37 -6.357 2.929 4.730 1.00 0.41 C ATOM 527 O VAL A 37 -6.699 3.940 5.336 1.00 0.54 O ATOM 528 CB VAL A 37 -3.878 3.279 4.340 1.00 0.34 C ATOM 529 CG1 VAL A 37 -2.775 3.192 3.286 1.00 1.46 C ATOM 530 CG2 VAL A 37 -3.743 4.656 5.018 1.00 1.41 C ATOM 0 H VAL A 37 -5.200 4.923 3.053 1.00 0.45 H new ATOM 0 HA VAL A 37 -5.156 2.005 3.193 1.00 0.35 H new ATOM 0 HB VAL A 37 -3.790 2.531 5.128 1.00 0.34 H new ATOM 0 HG11 VAL A 37 -1.812 3.409 3.748 1.00 1.46 H new ATOM 0 HG12 VAL A 37 -2.756 2.188 2.862 1.00 1.46 H new ATOM 0 HG13 VAL A 37 -2.969 3.916 2.495 1.00 1.46 H new ATOM 0 HG21 VAL A 37 -2.743 4.758 5.439 1.00 1.41 H new ATOM 0 HG22 VAL A 37 -3.908 5.442 4.281 1.00 1.41 H new ATOM 0 HG23 VAL A 37 -4.482 4.744 5.814 1.00 1.41 H new ATOM 540 N LEU A 38 -6.985 1.762 4.857 1.00 0.42 N ATOM 541 CA LEU A 38 -8.128 1.558 5.725 1.00 0.39 C ATOM 542 C LEU A 38 -7.836 0.350 6.611 1.00 0.30 C ATOM 543 O LEU A 38 -7.739 -0.774 6.113 1.00 0.34 O ATOM 544 CB LEU A 38 -9.367 1.372 4.843 1.00 0.45 C ATOM 545 CG LEU A 38 -10.554 0.753 5.582 1.00 0.36 C ATOM 546 CD1 LEU A 38 -10.991 1.573 6.797 1.00 0.46 C ATOM 547 CD2 LEU A 38 -11.747 0.586 4.636 1.00 0.45 C ATOM 0 H LEU A 38 -6.705 0.923 4.349 1.00 0.42 H new ATOM 0 HA LEU A 38 -8.317 2.409 6.380 1.00 0.39 H new ATOM 0 HB2 LEU A 38 -9.665 2.340 4.440 1.00 0.45 H new ATOM 0 HB3 LEU A 38 -9.107 0.739 3.994 1.00 0.45 H new ATOM 0 HG LEU A 38 -10.217 -0.220 5.940 1.00 0.36 H new ATOM 0 HD11 LEU A 38 -11.837 1.084 7.281 1.00 0.46 H new ATOM 0 HD12 LEU A 38 -10.163 1.648 7.502 1.00 0.46 H new ATOM 0 HD13 LEU A 38 -11.285 2.572 6.475 1.00 0.46 H new ATOM 0 HD21 LEU A 38 -12.583 0.144 5.179 1.00 0.45 H new ATOM 0 HD22 LEU A 38 -12.042 1.560 4.247 1.00 0.45 H new ATOM 0 HD23 LEU A 38 -11.467 -0.066 3.808 1.00 0.45 H new ATOM 559 N PHE A 39 -7.703 0.602 7.915 1.00 0.67 N ATOM 560 CA PHE A 39 -7.566 -0.440 8.914 1.00 0.83 C ATOM 561 C PHE A 39 -8.839 -1.257 9.051 1.00 0.99 C ATOM 562 O PHE A 39 -9.914 -0.851 8.611 1.00 1.54 O ATOM 563 CB PHE A 39 -7.246 0.167 10.285 1.00 1.35 C ATOM 564 CG PHE A 39 -5.909 0.854 10.377 1.00 0.63 C ATOM 565 CD1 PHE A 39 -4.764 0.134 10.004 1.00 2.35 C ATOM 566 CD2 PHE A 39 -5.779 2.048 11.107 1.00 1.85 C ATOM 567 CE1 PHE A 39 -3.496 0.580 10.391 1.00 2.78 C ATOM 568 CE2 PHE A 39 -4.505 2.503 11.481 1.00 2.18 C ATOM 569 CZ PHE A 39 -3.361 1.765 11.132 1.00 2.00 C ATOM 0 H PHE A 39 -7.688 1.545 8.302 1.00 0.67 H new ATOM 0 HA PHE A 39 -6.754 -1.087 8.582 1.00 0.83 H new ATOM 0 HB2 PHE A 39 -8.026 0.885 10.539 1.00 1.35 H new ATOM 0 HB3 PHE A 39 -7.284 -0.624 11.034 1.00 1.35 H new ATOM 0 HD1 PHE A 39 -4.862 -0.767 9.417 1.00 2.35 H new ATOM 0 HD2 PHE A 39 -6.657 2.614 11.380 1.00 1.85 H new ATOM 0 HE1 PHE A 39 -2.619 0.012 10.119 1.00 2.78 H new ATOM 0 HE2 PHE A 39 -4.404 3.422 12.038 1.00 2.18 H new ATOM 0 HZ PHE A 39 -2.382 2.108 11.433 1.00 2.00 H new ATOM 579 N ALA A 40 -8.691 -2.413 9.690 1.00 0.94 N ATOM 580 CA ALA A 40 -9.712 -3.373 10.055 1.00 1.07 C ATOM 581 C ALA A 40 -10.167 -4.152 8.821 1.00 0.86 C ATOM 582 O ALA A 40 -10.207 -5.379 8.825 1.00 1.11 O ATOM 583 CB ALA A 40 -10.878 -2.726 10.813 1.00 1.36 C ATOM 0 H ALA A 40 -7.767 -2.724 9.990 1.00 0.94 H new ATOM 0 HA ALA A 40 -9.275 -4.085 10.755 1.00 1.07 H new ATOM 0 HB1 ALA A 40 -11.616 -3.488 11.064 1.00 1.36 H new ATOM 0 HB2 ALA A 40 -10.506 -2.266 11.728 1.00 1.36 H new ATOM 0 HB3 ALA A 40 -11.341 -1.964 10.186 1.00 1.36 H new ATOM 589 N THR A 41 -10.467 -3.437 7.732 1.00 0.62 N ATOM 590 CA THR A 41 -10.544 -4.017 6.404 1.00 0.50 C ATOM 591 C THR A 41 -9.171 -4.557 5.982 1.00 0.41 C ATOM 592 O THR A 41 -9.106 -5.440 5.131 1.00 0.68 O ATOM 593 CB THR A 41 -11.126 -2.992 5.426 1.00 0.58 C ATOM 594 OG1 THR A 41 -12.033 -2.155 6.115 1.00 0.79 O ATOM 595 CG2 THR A 41 -11.903 -3.686 4.303 1.00 1.05 C ATOM 0 H THR A 41 -10.663 -2.436 7.756 1.00 0.62 H new ATOM 0 HA THR A 41 -11.221 -4.872 6.402 1.00 0.50 H new ATOM 0 HB THR A 41 -10.299 -2.422 5.003 1.00 0.58 H new ATOM 0 HG1 THR A 41 -12.812 -1.978 5.547 1.00 0.79 H new ATOM 0 HG21 THR A 41 -12.306 -2.936 3.622 1.00 1.05 H new ATOM 0 HG22 THR A 41 -11.235 -4.351 3.756 1.00 1.05 H new ATOM 0 HG23 THR A 41 -12.721 -4.265 4.731 1.00 1.05 H new ATOM 603 N GLU A 42 -8.082 -4.016 6.556 1.00 0.39 N ATOM 604 CA GLU A 42 -6.702 -4.384 6.257 1.00 0.50 C ATOM 605 C GLU A 42 -6.431 -4.370 4.754 1.00 0.46 C ATOM 606 O GLU A 42 -5.602 -5.121 4.229 1.00 0.60 O ATOM 607 CB GLU A 42 -6.352 -5.710 6.955 1.00 0.72 C ATOM 608 CG GLU A 42 -5.396 -5.452 8.123 1.00 1.96 C ATOM 609 CD GLU A 42 -6.099 -4.717 9.262 1.00 2.82 C ATOM 610 OE1 GLU A 42 -6.384 -3.512 9.084 1.00 3.80 O ATOM 611 OE2 GLU A 42 -6.403 -5.390 10.266 1.00 3.36 O ATOM 0 H GLU A 42 -8.150 -3.286 7.265 1.00 0.39 H new ATOM 0 HA GLU A 42 -6.025 -3.633 6.664 1.00 0.50 H new ATOM 0 HB2 GLU A 42 -7.261 -6.190 7.318 1.00 0.72 H new ATOM 0 HB3 GLU A 42 -5.892 -6.395 6.243 1.00 0.72 H new ATOM 0 HG2 GLU A 42 -5.000 -6.400 8.488 1.00 1.96 H new ATOM 0 HG3 GLU A 42 -4.546 -4.864 7.777 1.00 1.96 H new ATOM 618 N LYS A 43 -7.143 -3.471 4.070 1.00 0.41 N ATOM 619 CA LYS A 43 -7.143 -3.410 2.628 1.00 0.45 C ATOM 620 C LYS A 43 -6.357 -2.181 2.195 1.00 0.43 C ATOM 621 O LYS A 43 -6.583 -1.067 2.681 1.00 0.54 O ATOM 622 CB LYS A 43 -8.564 -3.535 2.069 1.00 0.67 C ATOM 623 CG LYS A 43 -9.394 -2.260 2.210 1.00 1.29 C ATOM 624 CD LYS A 43 -9.366 -1.441 0.913 1.00 0.86 C ATOM 625 CE LYS A 43 -9.506 0.041 1.254 1.00 0.72 C ATOM 626 NZ LYS A 43 -8.176 0.656 1.451 1.00 2.83 N ATOM 0 H LYS A 43 -7.734 -2.768 4.513 1.00 0.41 H new ATOM 0 HA LYS A 43 -6.629 -4.266 2.190 1.00 0.45 H new ATOM 0 HB2 LYS A 43 -8.508 -3.806 1.015 1.00 0.67 H new ATOM 0 HB3 LYS A 43 -9.076 -4.350 2.581 1.00 0.67 H new ATOM 0 HG2 LYS A 43 -10.423 -2.517 2.460 1.00 1.29 H new ATOM 0 HG3 LYS A 43 -9.007 -1.659 3.033 1.00 1.29 H new ATOM 0 HD2 LYS A 43 -8.433 -1.617 0.377 1.00 0.86 H new ATOM 0 HD3 LYS A 43 -10.176 -1.753 0.254 1.00 0.86 H new ATOM 0 HE2 LYS A 43 -10.036 0.556 0.453 1.00 0.72 H new ATOM 0 HE3 LYS A 43 -10.104 0.157 2.158 1.00 0.72 H new ATOM 0 HZ1 LYS A 43 -8.279 1.688 1.531 1.00 2.83 H new ATOM 0 HZ2 LYS A 43 -7.746 0.283 2.321 1.00 2.83 H new ATOM 0 HZ3 LYS A 43 -7.566 0.431 0.640 1.00 2.83 H new ATOM 640 N LEU A 44 -5.445 -2.384 1.254 1.00 0.37 N ATOM 641 CA LEU A 44 -4.567 -1.362 0.726 1.00 0.31 C ATOM 642 C LEU A 44 -5.246 -0.900 -0.536 1.00 0.28 C ATOM 643 O LEU A 44 -5.685 -1.762 -1.293 1.00 0.46 O ATOM 644 CB LEU A 44 -3.226 -2.019 0.363 1.00 0.54 C ATOM 645 CG LEU A 44 -1.979 -1.404 0.993 1.00 0.80 C ATOM 646 CD1 LEU A 44 -1.468 -0.143 0.293 1.00 0.59 C ATOM 647 CD2 LEU A 44 -2.228 -1.086 2.455 1.00 1.81 C ATOM 0 H LEU A 44 -5.295 -3.298 0.826 1.00 0.37 H new ATOM 0 HA LEU A 44 -4.384 -0.546 1.426 1.00 0.31 H new ATOM 0 HB2 LEU A 44 -3.271 -3.070 0.649 1.00 0.54 H new ATOM 0 HB3 LEU A 44 -3.112 -1.989 -0.721 1.00 0.54 H new ATOM 0 HG LEU A 44 -1.203 -2.161 0.881 1.00 0.80 H new ATOM 0 HD11 LEU A 44 -0.580 0.225 0.808 1.00 0.59 H new ATOM 0 HD12 LEU A 44 -1.216 -0.378 -0.741 1.00 0.59 H new ATOM 0 HD13 LEU A 44 -2.243 0.624 0.313 1.00 0.59 H new ATOM 0 HD21 LEU A 44 -1.330 -0.648 2.890 1.00 1.81 H new ATOM 0 HD22 LEU A 44 -3.053 -0.379 2.538 1.00 1.81 H new ATOM 0 HD23 LEU A 44 -2.480 -2.002 2.989 1.00 1.81 H new ATOM 659 N VAL A 45 -5.348 0.414 -0.753 1.00 0.28 N ATOM 660 CA VAL A 45 -5.659 0.926 -2.074 1.00 0.35 C ATOM 661 C VAL A 45 -4.716 2.049 -2.433 1.00 0.36 C ATOM 662 O VAL A 45 -4.498 2.962 -1.634 1.00 0.49 O ATOM 663 CB VAL A 45 -7.129 1.341 -2.215 1.00 0.51 C ATOM 664 CG1 VAL A 45 -7.376 2.331 -3.365 1.00 0.75 C ATOM 665 CG2 VAL A 45 -7.889 0.061 -2.536 1.00 0.68 C ATOM 0 H VAL A 45 -5.220 1.128 -0.036 1.00 0.28 H new ATOM 0 HA VAL A 45 -5.513 0.115 -2.787 1.00 0.35 H new ATOM 0 HB VAL A 45 -7.445 1.836 -1.297 1.00 0.51 H new ATOM 0 HG11 VAL A 45 -8.436 2.582 -3.408 1.00 0.75 H new ATOM 0 HG12 VAL A 45 -6.795 3.238 -3.196 1.00 0.75 H new ATOM 0 HG13 VAL A 45 -7.073 1.876 -4.308 1.00 0.75 H new ATOM 0 HG21 VAL A 45 -8.949 0.286 -2.650 1.00 0.68 H new ATOM 0 HG22 VAL A 45 -7.507 -0.366 -3.463 1.00 0.68 H new ATOM 0 HG23 VAL A 45 -7.755 -0.655 -1.725 1.00 0.68 H new ATOM 675 N VAL A 46 -4.191 1.952 -3.651 1.00 0.33 N ATOM 676 CA VAL A 46 -3.282 2.890 -4.256 1.00 0.26 C ATOM 677 C VAL A 46 -3.836 3.219 -5.640 1.00 0.25 C ATOM 678 O VAL A 46 -3.972 2.331 -6.484 1.00 0.30 O ATOM 679 CB VAL A 46 -1.891 2.247 -4.282 1.00 0.30 C ATOM 680 CG1 VAL A 46 -0.910 3.038 -5.157 1.00 0.37 C ATOM 681 CG2 VAL A 46 -1.394 2.126 -2.830 1.00 0.33 C ATOM 0 H VAL A 46 -4.408 1.169 -4.268 1.00 0.33 H new ATOM 0 HA VAL A 46 -3.187 3.826 -3.706 1.00 0.26 H new ATOM 0 HB VAL A 46 -1.954 1.257 -4.733 1.00 0.30 H new ATOM 0 HG11 VAL A 46 0.063 2.547 -5.147 1.00 0.37 H new ATOM 0 HG12 VAL A 46 -1.286 3.079 -6.179 1.00 0.37 H new ATOM 0 HG13 VAL A 46 -0.810 4.051 -4.767 1.00 0.37 H new ATOM 0 HG21 VAL A 46 -0.404 1.670 -2.821 1.00 0.33 H new ATOM 0 HG22 VAL A 46 -1.341 3.117 -2.380 1.00 0.33 H new ATOM 0 HG23 VAL A 46 -2.084 1.505 -2.260 1.00 0.33 H new ATOM 691 N ASP A 47 -4.160 4.496 -5.842 1.00 0.28 N ATOM 692 CA ASP A 47 -4.578 5.057 -7.110 1.00 0.31 C ATOM 693 C ASP A 47 -3.352 5.716 -7.739 1.00 0.27 C ATOM 694 O ASP A 47 -2.789 6.686 -7.210 1.00 0.31 O ATOM 695 CB ASP A 47 -5.748 6.029 -6.918 1.00 0.43 C ATOM 696 CG ASP A 47 -7.089 5.346 -7.110 1.00 1.07 C ATOM 697 OD1 ASP A 47 -7.291 4.754 -8.192 1.00 2.12 O ATOM 698 OD2 ASP A 47 -7.925 5.405 -6.184 1.00 2.19 O ATOM 0 H ASP A 47 -4.135 5.188 -5.093 1.00 0.28 H new ATOM 0 HA ASP A 47 -4.952 4.284 -7.781 1.00 0.31 H new ATOM 0 HB2 ASP A 47 -5.701 6.461 -5.918 1.00 0.43 H new ATOM 0 HB3 ASP A 47 -5.656 6.853 -7.626 1.00 0.43 H new ATOM 703 N ALA A 48 -2.902 5.120 -8.841 1.00 0.28 N ATOM 704 CA ALA A 48 -1.628 5.438 -9.466 1.00 0.27 C ATOM 705 C ALA A 48 -1.742 5.200 -10.966 1.00 0.40 C ATOM 706 O ALA A 48 -2.219 4.149 -11.391 1.00 0.66 O ATOM 707 CB ALA A 48 -0.542 4.540 -8.867 1.00 0.40 C ATOM 0 H ALA A 48 -3.423 4.392 -9.329 1.00 0.28 H new ATOM 0 HA ALA A 48 -1.366 6.481 -9.288 1.00 0.27 H new ATOM 0 HB1 ALA A 48 0.417 4.771 -9.330 1.00 0.40 H new ATOM 0 HB2 ALA A 48 -0.478 4.714 -7.793 1.00 0.40 H new ATOM 0 HB3 ALA A 48 -0.791 3.495 -9.051 1.00 0.40 H new ATOM 713 N ASP A 49 -1.303 6.160 -11.777 1.00 0.42 N ATOM 714 CA ASP A 49 -1.593 6.140 -13.206 1.00 0.66 C ATOM 715 C ASP A 49 -0.445 5.438 -13.933 1.00 0.71 C ATOM 716 O ASP A 49 0.166 5.999 -14.839 1.00 0.93 O ATOM 717 CB ASP A 49 -1.825 7.576 -13.702 1.00 0.84 C ATOM 718 CG ASP A 49 -3.182 8.130 -13.284 1.00 0.98 C ATOM 719 OD1 ASP A 49 -3.549 7.953 -12.098 1.00 2.28 O ATOM 720 OD2 ASP A 49 -3.839 8.714 -14.171 1.00 1.62 O ATOM 0 H ASP A 49 -0.747 6.958 -11.469 1.00 0.42 H new ATOM 0 HA ASP A 49 -2.505 5.581 -13.414 1.00 0.66 H new ATOM 0 HB2 ASP A 49 -1.038 8.222 -13.313 1.00 0.84 H new ATOM 0 HB3 ASP A 49 -1.747 7.598 -14.789 1.00 0.84 H new ATOM 725 N ASN A 50 -0.159 4.198 -13.524 1.00 0.58 N ATOM 726 CA ASN A 50 0.993 3.403 -13.959 1.00 0.56 C ATOM 727 C ASN A 50 1.169 2.211 -13.022 1.00 0.63 C ATOM 728 O ASN A 50 0.862 2.314 -11.834 1.00 1.75 O ATOM 729 CB ASN A 50 2.308 4.210 -14.000 1.00 0.57 C ATOM 730 CG ASN A 50 2.493 5.189 -12.841 1.00 0.96 C ATOM 731 OD1 ASN A 50 3.066 6.258 -13.022 1.00 1.93 O ATOM 732 ND2 ASN A 50 1.992 4.875 -11.648 1.00 0.95 N ATOM 0 H ASN A 50 -0.747 3.701 -12.855 1.00 0.58 H new ATOM 0 HA ASN A 50 0.784 3.075 -14.977 1.00 0.56 H new ATOM 0 HB2 ASN A 50 3.146 3.513 -14.006 1.00 0.57 H new ATOM 0 HB3 ASN A 50 2.348 4.766 -14.937 1.00 0.57 H new ATOM 0 HD21 ASN A 50 2.082 5.527 -10.869 1.00 0.95 H new ATOM 0 HD22 ASN A 50 1.518 3.982 -11.513 1.00 0.95 H new ATOM 739 N ASP A 51 1.700 1.109 -13.544 1.00 0.77 N ATOM 740 CA ASP A 51 1.960 -0.129 -12.832 1.00 0.76 C ATOM 741 C ASP A 51 3.171 0.019 -11.908 1.00 0.55 C ATOM 742 O ASP A 51 4.317 -0.012 -12.347 1.00 0.72 O ATOM 743 CB ASP A 51 2.139 -1.267 -13.852 1.00 1.01 C ATOM 744 CG ASP A 51 3.190 -0.978 -14.924 1.00 3.02 C ATOM 745 OD1 ASP A 51 3.067 0.101 -15.551 1.00 4.36 O ATOM 746 OD2 ASP A 51 4.055 -1.856 -15.127 1.00 3.96 O ATOM 0 H ASP A 51 1.973 1.057 -14.525 1.00 0.77 H new ATOM 0 HA ASP A 51 1.112 -0.373 -12.192 1.00 0.76 H new ATOM 0 HB2 ASP A 51 2.417 -2.177 -13.321 1.00 1.01 H new ATOM 0 HB3 ASP A 51 1.182 -1.460 -14.338 1.00 1.01 H new ATOM 751 N ILE A 52 2.917 0.161 -10.603 1.00 0.36 N ATOM 752 CA ILE A 52 3.956 0.241 -9.575 1.00 0.28 C ATOM 753 C ILE A 52 3.634 -0.685 -8.393 1.00 0.27 C ATOM 754 O ILE A 52 4.076 -0.469 -7.267 1.00 0.34 O ATOM 755 CB ILE A 52 4.190 1.712 -9.165 1.00 0.35 C ATOM 756 CG1 ILE A 52 2.921 2.493 -8.792 1.00 0.32 C ATOM 757 CG2 ILE A 52 4.876 2.474 -10.309 1.00 0.53 C ATOM 758 CD1 ILE A 52 2.137 1.946 -7.601 1.00 0.38 C ATOM 0 H ILE A 52 1.971 0.224 -10.228 1.00 0.36 H new ATOM 0 HA ILE A 52 4.899 -0.121 -9.984 1.00 0.28 H new ATOM 0 HB ILE A 52 4.809 1.651 -8.270 1.00 0.35 H new ATOM 0 HG12 ILE A 52 3.200 3.525 -8.578 1.00 0.32 H new ATOM 0 HG13 ILE A 52 2.261 2.515 -9.659 1.00 0.32 H new ATOM 0 HG21 ILE A 52 5.037 3.510 -10.011 1.00 0.53 H new ATOM 0 HG22 ILE A 52 5.835 2.008 -10.533 1.00 0.53 H new ATOM 0 HG23 ILE A 52 4.243 2.446 -11.196 1.00 0.53 H new ATOM 0 HD11 ILE A 52 1.262 2.571 -7.424 1.00 0.38 H new ATOM 0 HD12 ILE A 52 1.818 0.926 -7.813 1.00 0.38 H new ATOM 0 HD13 ILE A 52 2.771 1.951 -6.715 1.00 0.38 H new ATOM 770 N ARG A 53 2.874 -1.755 -8.636 1.00 0.27 N ATOM 771 CA ARG A 53 2.342 -2.593 -7.562 1.00 0.31 C ATOM 772 C ARG A 53 3.447 -3.336 -6.850 1.00 0.27 C ATOM 773 O ARG A 53 3.527 -3.303 -5.627 1.00 0.31 O ATOM 774 CB ARG A 53 1.361 -3.630 -8.086 1.00 0.37 C ATOM 775 CG ARG A 53 0.272 -2.954 -8.896 1.00 0.46 C ATOM 776 CD ARG A 53 -0.690 -4.033 -9.385 1.00 0.67 C ATOM 777 NE ARG A 53 -1.480 -4.474 -8.237 1.00 1.48 N ATOM 778 CZ ARG A 53 -1.689 -5.727 -7.833 1.00 2.28 C ATOM 779 NH1 ARG A 53 -1.564 -6.751 -8.688 1.00 2.90 N ATOM 780 NH2 ARG A 53 -2.034 -5.923 -6.562 1.00 3.78 N ATOM 0 H ARG A 53 2.613 -2.062 -9.573 1.00 0.27 H new ATOM 0 HA ARG A 53 1.834 -1.915 -6.877 1.00 0.31 H new ATOM 0 HB2 ARG A 53 1.886 -4.359 -8.704 1.00 0.37 H new ATOM 0 HB3 ARG A 53 0.919 -4.177 -7.253 1.00 0.37 H new ATOM 0 HG2 ARG A 53 -0.256 -2.220 -8.287 1.00 0.46 H new ATOM 0 HG3 ARG A 53 0.703 -2.417 -9.741 1.00 0.46 H new ATOM 0 HD2 ARG A 53 -1.339 -3.641 -10.168 1.00 0.67 H new ATOM 0 HD3 ARG A 53 -0.140 -4.870 -9.816 1.00 0.67 H new ATOM 0 HE ARG A 53 -1.921 -3.740 -7.683 1.00 1.48 H new ATOM 0 HH11 ARG A 53 -1.306 -6.576 -9.659 1.00 2.90 H new ATOM 0 HH12 ARG A 53 -1.726 -7.706 -8.368 1.00 2.90 H new ATOM 0 HH21 ARG A 53 -2.131 -5.127 -5.931 1.00 3.78 H new ATOM 0 HH22 ARG A 53 -2.202 -6.869 -6.219 1.00 3.78 H new ATOM 794 N ALA A 54 4.302 -3.985 -7.642 1.00 0.24 N ATOM 795 CA ALA A 54 5.514 -4.614 -7.156 1.00 0.24 C ATOM 796 C ALA A 54 6.349 -3.578 -6.408 1.00 0.22 C ATOM 797 O ALA A 54 7.048 -3.907 -5.448 1.00 0.23 O ATOM 798 CB ALA A 54 6.296 -5.181 -8.340 1.00 0.28 C ATOM 0 H ALA A 54 4.164 -4.085 -8.648 1.00 0.24 H new ATOM 0 HA ALA A 54 5.269 -5.429 -6.475 1.00 0.24 H new ATOM 0 HB1 ALA A 54 7.209 -5.655 -7.980 1.00 0.28 H new ATOM 0 HB2 ALA A 54 5.685 -5.919 -8.860 1.00 0.28 H new ATOM 0 HB3 ALA A 54 6.553 -4.374 -9.026 1.00 0.28 H new ATOM 804 N GLN A 55 6.268 -2.313 -6.845 1.00 0.23 N ATOM 805 CA GLN A 55 7.086 -1.280 -6.252 1.00 0.25 C ATOM 806 C GLN A 55 6.568 -1.017 -4.846 1.00 0.21 C ATOM 807 O GLN A 55 7.333 -0.991 -3.881 1.00 0.24 O ATOM 808 CB GLN A 55 7.091 -0.035 -7.153 1.00 0.33 C ATOM 809 CG GLN A 55 8.467 0.644 -7.221 1.00 0.47 C ATOM 810 CD GLN A 55 9.122 0.454 -8.586 1.00 1.20 C ATOM 811 OE1 GLN A 55 10.094 -0.280 -8.721 1.00 2.60 O ATOM 812 NE2 GLN A 55 8.589 1.114 -9.610 1.00 0.97 N ATOM 0 H GLN A 55 5.652 -1.998 -7.594 1.00 0.23 H new ATOM 0 HA GLN A 55 8.128 -1.589 -6.168 1.00 0.25 H new ATOM 0 HB2 GLN A 55 6.781 -0.319 -8.159 1.00 0.33 H new ATOM 0 HB3 GLN A 55 6.356 0.679 -6.782 1.00 0.33 H new ATOM 0 HG2 GLN A 55 8.358 1.709 -7.014 1.00 0.47 H new ATOM 0 HG3 GLN A 55 9.114 0.233 -6.446 1.00 0.47 H new ATOM 0 HE21 GLN A 55 7.780 1.717 -9.462 1.00 0.97 H new ATOM 0 HE22 GLN A 55 8.990 1.017 -10.543 1.00 0.97 H new ATOM 821 N VAL A 56 5.246 -0.879 -4.732 1.00 0.19 N ATOM 822 CA VAL A 56 4.633 -0.620 -3.455 1.00 0.18 C ATOM 823 C VAL A 56 4.831 -1.832 -2.540 1.00 0.18 C ATOM 824 O VAL A 56 5.283 -1.690 -1.409 1.00 0.21 O ATOM 825 CB VAL A 56 3.163 -0.283 -3.681 1.00 0.22 C ATOM 826 CG1 VAL A 56 2.417 -0.310 -2.352 1.00 0.36 C ATOM 827 CG2 VAL A 56 3.109 1.140 -4.217 1.00 0.40 C ATOM 0 H VAL A 56 4.593 -0.944 -5.513 1.00 0.19 H new ATOM 0 HA VAL A 56 5.097 0.232 -2.958 1.00 0.18 H new ATOM 0 HB VAL A 56 2.712 -0.999 -4.368 1.00 0.22 H new ATOM 0 HG11 VAL A 56 1.367 -0.069 -2.519 1.00 0.36 H new ATOM 0 HG12 VAL A 56 2.495 -1.304 -1.911 1.00 0.36 H new ATOM 0 HG13 VAL A 56 2.854 0.423 -1.674 1.00 0.36 H new ATOM 0 HG21 VAL A 56 2.071 1.423 -4.394 1.00 0.40 H new ATOM 0 HG22 VAL A 56 3.552 1.820 -3.489 1.00 0.40 H new ATOM 0 HG23 VAL A 56 3.665 1.198 -5.153 1.00 0.40 H new ATOM 837 N GLU A 57 4.504 -3.029 -3.032 1.00 0.18 N ATOM 838 CA GLU A 57 4.784 -4.287 -2.353 1.00 0.17 C ATOM 839 C GLU A 57 6.191 -4.331 -1.774 1.00 0.18 C ATOM 840 O GLU A 57 6.312 -4.571 -0.578 1.00 0.25 O ATOM 841 CB GLU A 57 4.504 -5.442 -3.302 1.00 0.25 C ATOM 842 CG GLU A 57 5.131 -6.794 -2.949 1.00 0.40 C ATOM 843 CD GLU A 57 4.559 -7.885 -3.842 1.00 1.34 C ATOM 844 OE1 GLU A 57 3.333 -8.105 -3.738 1.00 2.60 O ATOM 845 OE2 GLU A 57 5.353 -8.452 -4.619 1.00 2.18 O ATOM 0 H GLU A 57 4.030 -3.149 -3.927 1.00 0.18 H new ATOM 0 HA GLU A 57 4.120 -4.378 -1.493 1.00 0.17 H new ATOM 0 HB2 GLU A 57 3.424 -5.575 -3.366 1.00 0.25 H new ATOM 0 HB3 GLU A 57 4.849 -5.157 -4.296 1.00 0.25 H new ATOM 0 HG2 GLU A 57 6.213 -6.744 -3.070 1.00 0.40 H new ATOM 0 HG3 GLU A 57 4.938 -7.031 -1.903 1.00 0.40 H new ATOM 852 N SER A 58 7.246 -4.097 -2.563 1.00 0.21 N ATOM 853 CA SER A 58 8.608 -4.116 -2.024 1.00 0.25 C ATOM 854 C SER A 58 8.721 -3.177 -0.815 1.00 0.26 C ATOM 855 O SER A 58 9.304 -3.523 0.217 1.00 0.31 O ATOM 856 CB SER A 58 9.634 -3.737 -3.104 1.00 0.34 C ATOM 857 OG SER A 58 10.942 -4.113 -2.685 1.00 0.60 O ATOM 0 H SER A 58 7.184 -3.895 -3.561 1.00 0.21 H new ATOM 0 HA SER A 58 8.828 -5.131 -1.694 1.00 0.25 H new ATOM 0 HB2 SER A 58 9.387 -4.233 -4.042 1.00 0.34 H new ATOM 0 HB3 SER A 58 9.598 -2.664 -3.292 1.00 0.34 H new ATOM 0 HG SER A 58 11.590 -3.870 -3.379 1.00 0.60 H new ATOM 863 N ALA A 59 8.146 -1.980 -0.951 1.00 0.25 N ATOM 864 CA ALA A 59 8.179 -0.961 0.081 1.00 0.26 C ATOM 865 C ALA A 59 7.410 -1.389 1.336 1.00 0.31 C ATOM 866 O ALA A 59 7.899 -1.194 2.442 1.00 0.43 O ATOM 867 CB ALA A 59 7.615 0.335 -0.488 1.00 0.24 C ATOM 0 H ALA A 59 7.642 -1.696 -1.791 1.00 0.25 H new ATOM 0 HA ALA A 59 9.214 -0.809 0.389 1.00 0.26 H new ATOM 0 HB1 ALA A 59 7.635 1.109 0.280 1.00 0.24 H new ATOM 0 HB2 ALA A 59 8.219 0.652 -1.338 1.00 0.24 H new ATOM 0 HB3 ALA A 59 6.587 0.173 -0.813 1.00 0.24 H new ATOM 873 N LEU A 60 6.217 -1.971 1.181 1.00 0.25 N ATOM 874 CA LEU A 60 5.401 -2.457 2.290 1.00 0.28 C ATOM 875 C LEU A 60 6.142 -3.597 2.980 1.00 0.27 C ATOM 876 O LEU A 60 6.232 -3.655 4.208 1.00 0.33 O ATOM 877 CB LEU A 60 4.037 -2.935 1.766 1.00 0.26 C ATOM 878 CG LEU A 60 3.046 -1.786 1.583 1.00 0.46 C ATOM 879 CD1 LEU A 60 2.085 -1.951 0.411 1.00 1.08 C ATOM 880 CD2 LEU A 60 2.213 -1.651 2.845 1.00 1.11 C ATOM 0 H LEU A 60 5.788 -2.118 0.267 1.00 0.25 H new ATOM 0 HA LEU A 60 5.227 -1.654 3.007 1.00 0.28 H new ATOM 0 HB2 LEU A 60 4.176 -3.446 0.813 1.00 0.26 H new ATOM 0 HB3 LEU A 60 3.619 -3.664 2.461 1.00 0.26 H new ATOM 0 HG LEU A 60 3.653 -0.905 1.375 1.00 0.46 H new ATOM 0 HD11 LEU A 60 1.421 -1.088 0.361 1.00 1.08 H new ATOM 0 HD12 LEU A 60 2.652 -2.027 -0.517 1.00 1.08 H new ATOM 0 HD13 LEU A 60 1.494 -2.856 0.550 1.00 1.08 H new ATOM 0 HD21 LEU A 60 1.502 -0.834 2.726 1.00 1.11 H new ATOM 0 HD22 LEU A 60 1.672 -2.580 3.025 1.00 1.11 H new ATOM 0 HD23 LEU A 60 2.867 -1.443 3.692 1.00 1.11 H new ATOM 892 N GLN A 61 6.703 -4.488 2.163 1.00 0.27 N ATOM 893 CA GLN A 61 7.551 -5.564 2.658 1.00 0.38 C ATOM 894 C GLN A 61 8.635 -5.000 3.583 1.00 0.49 C ATOM 895 O GLN A 61 8.734 -5.408 4.738 1.00 0.56 O ATOM 896 CB GLN A 61 8.147 -6.371 1.493 1.00 0.51 C ATOM 897 CG GLN A 61 7.610 -7.811 1.447 1.00 0.54 C ATOM 898 CD GLN A 61 6.094 -7.924 1.272 1.00 1.51 C ATOM 899 OE1 GLN A 61 5.469 -8.857 1.767 1.00 2.95 O ATOM 900 NE2 GLN A 61 5.479 -7.001 0.543 1.00 1.95 N ATOM 0 H GLN A 61 6.582 -4.483 1.150 1.00 0.27 H new ATOM 0 HA GLN A 61 6.943 -6.254 3.244 1.00 0.38 H new ATOM 0 HB2 GLN A 61 7.919 -5.870 0.552 1.00 0.51 H new ATOM 0 HB3 GLN A 61 9.233 -6.393 1.587 1.00 0.51 H new ATOM 0 HG2 GLN A 61 8.097 -8.340 0.627 1.00 0.54 H new ATOM 0 HG3 GLN A 61 7.894 -8.320 2.368 1.00 0.54 H new ATOM 0 HE21 GLN A 61 6.013 -6.232 0.138 1.00 1.95 H new ATOM 0 HE22 GLN A 61 4.473 -7.061 0.387 1.00 1.95 H new ATOM 909 N LYS A 62 9.432 -4.048 3.089 1.00 0.51 N ATOM 910 CA LYS A 62 10.492 -3.430 3.881 1.00 0.63 C ATOM 911 C LYS A 62 9.946 -2.714 5.118 1.00 0.63 C ATOM 912 O LYS A 62 10.471 -2.886 6.216 1.00 0.71 O ATOM 913 CB LYS A 62 11.283 -2.451 3.011 1.00 0.74 C ATOM 914 CG LYS A 62 12.175 -3.212 2.030 1.00 1.59 C ATOM 915 CD LYS A 62 12.810 -2.205 1.067 1.00 2.28 C ATOM 916 CE LYS A 62 13.958 -2.826 0.261 1.00 4.04 C ATOM 917 NZ LYS A 62 13.521 -3.992 -0.535 1.00 5.98 N ATOM 0 H LYS A 62 9.360 -3.689 2.137 1.00 0.51 H new ATOM 0 HA LYS A 62 11.149 -4.225 4.232 1.00 0.63 H new ATOM 0 HB2 LYS A 62 10.597 -1.805 2.463 1.00 0.74 H new ATOM 0 HB3 LYS A 62 11.894 -1.805 3.642 1.00 0.74 H new ATOM 0 HG2 LYS A 62 12.948 -3.760 2.568 1.00 1.59 H new ATOM 0 HG3 LYS A 62 11.589 -3.947 1.477 1.00 1.59 H new ATOM 0 HD2 LYS A 62 12.049 -1.828 0.383 1.00 2.28 H new ATOM 0 HD3 LYS A 62 13.184 -1.350 1.631 1.00 2.28 H new ATOM 0 HE2 LYS A 62 14.380 -2.073 -0.404 1.00 4.04 H new ATOM 0 HE3 LYS A 62 14.753 -3.131 0.942 1.00 4.04 H new ATOM 0 HZ1 LYS A 62 14.299 -4.303 -1.151 1.00 5.98 H new ATOM 0 HZ2 LYS A 62 13.253 -4.768 0.104 1.00 5.98 H new ATOM 0 HZ3 LYS A 62 12.702 -3.727 -1.119 1.00 5.98 H new ATOM 931 N ALA A 63 8.914 -1.889 4.933 1.00 0.60 N ATOM 932 CA ALA A 63 8.257 -1.154 6.008 1.00 0.64 C ATOM 933 C ALA A 63 7.833 -2.096 7.137 1.00 0.69 C ATOM 934 O ALA A 63 7.924 -1.728 8.307 1.00 0.78 O ATOM 935 CB ALA A 63 7.059 -0.376 5.458 1.00 0.60 C ATOM 0 H ALA A 63 8.506 -1.712 4.015 1.00 0.60 H new ATOM 0 HA ALA A 63 8.968 -0.441 6.426 1.00 0.64 H new ATOM 0 HB1 ALA A 63 6.576 0.169 6.269 1.00 0.60 H new ATOM 0 HB2 ALA A 63 7.400 0.329 4.700 1.00 0.60 H new ATOM 0 HB3 ALA A 63 6.347 -1.071 5.013 1.00 0.60 H new ATOM 941 N GLY A 64 7.403 -3.309 6.777 1.00 0.67 N ATOM 942 CA GLY A 64 7.274 -4.429 7.693 1.00 0.66 C ATOM 943 C GLY A 64 5.865 -5.000 7.665 1.00 0.57 C ATOM 944 O GLY A 64 5.254 -5.170 8.718 1.00 0.68 O ATOM 0 H GLY A 64 7.131 -3.537 5.821 1.00 0.67 H new ATOM 0 HA2 GLY A 64 7.990 -5.206 7.425 1.00 0.66 H new ATOM 0 HA3 GLY A 64 7.518 -4.105 8.705 1.00 0.66 H new ATOM 948 N TYR A 65 5.348 -5.299 6.468 1.00 0.44 N ATOM 949 CA TYR A 65 4.025 -5.884 6.306 1.00 0.46 C ATOM 950 C TYR A 65 4.083 -7.037 5.318 1.00 0.44 C ATOM 951 O TYR A 65 4.816 -6.966 4.333 1.00 0.82 O ATOM 952 CB TYR A 65 3.048 -4.830 5.788 1.00 0.53 C ATOM 953 CG TYR A 65 3.097 -3.511 6.525 1.00 0.64 C ATOM 954 CD1 TYR A 65 2.666 -3.429 7.860 1.00 1.64 C ATOM 955 CD2 TYR A 65 3.675 -2.391 5.906 1.00 2.00 C ATOM 956 CE1 TYR A 65 2.802 -2.221 8.563 1.00 1.67 C ATOM 957 CE2 TYR A 65 3.723 -1.160 6.576 1.00 2.11 C ATOM 958 CZ TYR A 65 3.306 -1.083 7.911 1.00 0.98 C ATOM 959 OH TYR A 65 3.372 0.104 8.567 1.00 1.23 O ATOM 0 H TYR A 65 5.840 -5.140 5.589 1.00 0.44 H new ATOM 0 HA TYR A 65 3.686 -6.251 7.275 1.00 0.46 H new ATOM 0 HB2 TYR A 65 3.254 -4.650 4.733 1.00 0.53 H new ATOM 0 HB3 TYR A 65 2.036 -5.229 5.851 1.00 0.53 H new ATOM 0 HD1 TYR A 65 2.232 -4.292 8.343 1.00 1.64 H new ATOM 0 HD2 TYR A 65 4.084 -2.478 4.910 1.00 2.00 H new ATOM 0 HE1 TYR A 65 2.519 -2.167 9.604 1.00 1.67 H new ATOM 0 HE2 TYR A 65 4.079 -0.277 6.066 1.00 2.11 H new ATOM 0 HH TYR A 65 2.783 0.753 8.128 1.00 1.23 H new ATOM 969 N SER A 66 3.270 -8.067 5.554 1.00 0.43 N ATOM 970 CA SER A 66 3.067 -9.142 4.605 1.00 0.40 C ATOM 971 C SER A 66 1.835 -8.787 3.782 1.00 0.33 C ATOM 972 O SER A 66 0.765 -8.579 4.361 1.00 0.47 O ATOM 973 CB SER A 66 2.850 -10.451 5.367 1.00 0.59 C ATOM 974 OG SER A 66 3.947 -10.686 6.229 1.00 1.46 O ATOM 0 H SER A 66 2.735 -8.172 6.416 1.00 0.43 H new ATOM 0 HA SER A 66 3.930 -9.270 3.952 1.00 0.40 H new ATOM 0 HB2 SER A 66 1.926 -10.399 5.943 1.00 0.59 H new ATOM 0 HB3 SER A 66 2.742 -11.278 4.666 1.00 0.59 H new ATOM 0 HG SER A 66 3.806 -11.524 6.717 1.00 1.46 H new ATOM 980 N LEU A 67 1.976 -8.729 2.455 1.00 0.33 N ATOM 981 CA LEU A 67 0.854 -8.653 1.542 1.00 0.33 C ATOM 982 C LEU A 67 1.084 -9.618 0.396 1.00 0.46 C ATOM 983 O LEU A 67 2.133 -10.256 0.319 1.00 0.54 O ATOM 984 CB LEU A 67 0.636 -7.217 1.061 1.00 0.28 C ATOM 985 CG LEU A 67 1.805 -6.566 0.323 1.00 0.33 C ATOM 986 CD1 LEU A 67 2.034 -7.190 -1.051 1.00 0.73 C ATOM 987 CD2 LEU A 67 1.440 -5.091 0.221 1.00 0.82 C ATOM 0 H LEU A 67 2.884 -8.734 1.989 1.00 0.33 H new ATOM 0 HA LEU A 67 -0.062 -8.944 2.056 1.00 0.33 H new ATOM 0 HB2 LEU A 67 -0.233 -7.205 0.404 1.00 0.28 H new ATOM 0 HB3 LEU A 67 0.391 -6.600 1.925 1.00 0.28 H new ATOM 0 HG LEU A 67 2.745 -6.713 0.855 1.00 0.33 H new ATOM 0 HD11 LEU A 67 2.874 -6.696 -1.539 1.00 0.73 H new ATOM 0 HD12 LEU A 67 2.253 -8.252 -0.937 1.00 0.73 H new ATOM 0 HD13 LEU A 67 1.138 -7.068 -1.660 1.00 0.73 H new ATOM 0 HD21 LEU A 67 2.234 -4.555 -0.299 1.00 0.82 H new ATOM 0 HD22 LEU A 67 0.507 -4.984 -0.333 1.00 0.82 H new ATOM 0 HD23 LEU A 67 1.317 -4.677 1.222 1.00 0.82 H new ATOM 999 N ARG A 68 0.083 -9.730 -0.474 1.00 0.59 N ATOM 1000 CA ARG A 68 0.114 -10.514 -1.688 1.00 0.70 C ATOM 1001 C ARG A 68 -0.546 -9.607 -2.715 1.00 0.73 C ATOM 1002 O ARG A 68 -1.529 -8.944 -2.367 1.00 0.97 O ATOM 1003 CB ARG A 68 -0.702 -11.799 -1.491 1.00 0.83 C ATOM 1004 CG ARG A 68 -0.393 -12.500 -0.155 1.00 0.63 C ATOM 1005 CD ARG A 68 -0.199 -14.016 -0.300 1.00 1.37 C ATOM 1006 NE ARG A 68 0.234 -14.624 0.974 1.00 1.78 N ATOM 1007 CZ ARG A 68 0.586 -15.913 1.133 1.00 2.62 C ATOM 1008 NH1 ARG A 68 0.560 -16.745 0.087 1.00 3.21 N ATOM 1009 NH2 ARG A 68 0.956 -16.367 2.338 1.00 3.49 N ATOM 0 H ARG A 68 -0.808 -9.252 -0.338 1.00 0.59 H new ATOM 0 HA ARG A 68 1.117 -10.820 -1.986 1.00 0.70 H new ATOM 0 HB2 ARG A 68 -1.765 -11.560 -1.534 1.00 0.83 H new ATOM 0 HB3 ARG A 68 -0.496 -12.485 -2.313 1.00 0.83 H new ATOM 0 HG2 ARG A 68 0.508 -12.064 0.277 1.00 0.63 H new ATOM 0 HG3 ARG A 68 -1.206 -12.309 0.545 1.00 0.63 H new ATOM 0 HD2 ARG A 68 -1.132 -14.475 -0.626 1.00 1.37 H new ATOM 0 HD3 ARG A 68 0.543 -14.218 -1.073 1.00 1.37 H new ATOM 0 HE ARG A 68 0.269 -14.021 1.796 1.00 1.78 H new ATOM 0 HH11 ARG A 68 0.274 -16.402 -0.830 1.00 3.21 H new ATOM 0 HH12 ARG A 68 0.827 -17.722 0.206 1.00 3.21 H new ATOM 0 HH21 ARG A 68 0.971 -15.735 3.138 1.00 3.49 H new ATOM 0 HH22 ARG A 68 1.222 -17.345 2.455 1.00 3.49 H new ATOM 1023 N ASP A 69 -0.005 -9.542 -3.927 1.00 0.69 N ATOM 1024 CA ASP A 69 -0.566 -8.784 -5.021 1.00 0.73 C ATOM 1025 C ASP A 69 -2.015 -9.181 -5.267 1.00 0.62 C ATOM 1026 O ASP A 69 -2.334 -10.181 -5.902 1.00 0.82 O ATOM 1027 CB ASP A 69 0.256 -8.944 -6.297 1.00 0.93 C ATOM 1028 CG ASP A 69 0.368 -10.378 -6.804 1.00 2.04 C ATOM 1029 OD1 ASP A 69 0.709 -11.252 -5.976 1.00 3.15 O ATOM 1030 OD2 ASP A 69 0.124 -10.553 -8.018 1.00 2.79 O ATOM 0 H ASP A 69 0.856 -10.029 -4.174 1.00 0.69 H new ATOM 0 HA ASP A 69 -0.537 -7.732 -4.737 1.00 0.73 H new ATOM 0 HB2 ASP A 69 -0.189 -8.329 -7.080 1.00 0.93 H new ATOM 0 HB3 ASP A 69 1.259 -8.556 -6.119 1.00 0.93 H new ATOM 1035 N GLU A 70 -2.912 -8.347 -4.762 1.00 0.58 N ATOM 1036 CA GLU A 70 -4.333 -8.582 -4.871 1.00 0.66 C ATOM 1037 C GLU A 70 -4.779 -8.086 -6.254 1.00 0.68 C ATOM 1038 O GLU A 70 -3.967 -7.529 -6.993 1.00 0.75 O ATOM 1039 CB GLU A 70 -4.962 -7.879 -3.669 1.00 0.89 C ATOM 1040 CG GLU A 70 -6.126 -8.583 -3.006 1.00 0.74 C ATOM 1041 CD GLU A 70 -7.313 -8.607 -3.934 1.00 1.17 C ATOM 1042 OE1 GLU A 70 -8.024 -7.583 -4.006 1.00 2.27 O ATOM 1043 OE2 GLU A 70 -7.395 -9.609 -4.673 1.00 2.01 O ATOM 0 H GLU A 70 -2.669 -7.490 -4.266 1.00 0.58 H new ATOM 0 HA GLU A 70 -4.644 -9.626 -4.828 1.00 0.66 H new ATOM 0 HB2 GLU A 70 -4.186 -7.725 -2.920 1.00 0.89 H new ATOM 0 HB3 GLU A 70 -5.298 -6.892 -3.988 1.00 0.89 H new ATOM 0 HG2 GLU A 70 -5.842 -9.601 -2.740 1.00 0.74 H new ATOM 0 HG3 GLU A 70 -6.389 -8.073 -2.079 1.00 0.74 H new ATOM 1050 N GLN A 71 -6.024 -8.290 -6.657 1.00 0.73 N ATOM 1051 CA GLN A 71 -6.500 -7.732 -7.916 1.00 0.72 C ATOM 1052 C GLN A 71 -6.596 -6.195 -7.892 1.00 0.74 C ATOM 1053 O GLN A 71 -6.349 -5.539 -6.878 1.00 0.82 O ATOM 1054 CB GLN A 71 -7.771 -8.447 -8.396 1.00 0.71 C ATOM 1055 CG GLN A 71 -8.968 -8.477 -7.435 1.00 1.86 C ATOM 1056 CD GLN A 71 -9.563 -7.098 -7.226 1.00 3.14 C ATOM 1057 OE1 GLN A 71 -10.260 -6.606 -8.101 1.00 4.09 O ATOM 1058 NE2 GLN A 71 -9.286 -6.444 -6.105 1.00 3.88 N ATOM 0 H GLN A 71 -6.716 -8.831 -6.139 1.00 0.73 H new ATOM 0 HA GLN A 71 -5.745 -7.932 -8.676 1.00 0.72 H new ATOM 0 HB2 GLN A 71 -8.095 -7.974 -9.323 1.00 0.71 H new ATOM 0 HB3 GLN A 71 -7.508 -9.476 -8.639 1.00 0.71 H new ATOM 0 HG2 GLN A 71 -9.733 -9.146 -7.829 1.00 1.86 H new ATOM 0 HG3 GLN A 71 -8.652 -8.885 -6.475 1.00 1.86 H new ATOM 0 HE21 GLN A 71 -8.701 -6.880 -5.392 1.00 3.88 H new ATOM 0 HE22 GLN A 71 -9.658 -5.506 -5.957 1.00 3.88 H new