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 100:sc= 1.46 USER MOD Set 1.2: A 65 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 7 SER OG : rot -152:sc= 1.29 USER MOD Set 2.2: A 9 LYS NZ :NH3+ -157:sc= 1.9 (180deg=0.442) USER MOD Set 3.1: A 4 THR OG1 : rot 13:sc= 0.718 USER MOD Set 3.2: A 6 TYR OH : rot -168:sc= 0.622 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl -93:sc= -1.5 (180deg=-1.74) USER MOD Single : A 15 CYS SG : rot 180:sc= -0.0982 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0.436 K(o=0.44,f=-0.18) USER MOD Single : A 28 GLN : amide:sc= 0.13 X(o=0.13,f=-0.085) USER MOD Single : A 33 ASN : amide:sc= 2.22 K(o=2.2,f=-0.38) USER MOD Single : A 34 GLN :FLIP amide:sc= -0.549 F(o=-1.2,f=-0.55) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= -0.0828 K(o=-0.083,f=-1.9!) USER MOD Single : A 55 GLN : amide:sc= -0.0945 X(o=-0.095,f=-0.53) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 61 GLN : amide:sc= 0.14 X(o=0.14,f=-0.24) 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= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 19 N THR A 4 -5.306 4.124 -12.898 1.00 0.58 N ATOM 20 CA THR A 4 -5.601 2.759 -12.492 1.00 0.46 C ATOM 21 C THR A 4 -5.550 2.696 -10.975 1.00 0.45 C ATOM 22 O THR A 4 -4.812 3.457 -10.347 1.00 0.66 O ATOM 23 CB THR A 4 -4.595 1.761 -13.088 1.00 0.49 C ATOM 24 OG1 THR A 4 -3.657 2.411 -13.918 1.00 1.25 O ATOM 25 CG2 THR A 4 -5.287 0.626 -13.842 1.00 1.06 C ATOM 0 HA THR A 4 -6.589 2.484 -12.860 1.00 0.46 H new ATOM 0 HB THR A 4 -4.060 1.317 -12.249 1.00 0.49 H new ATOM 0 HG1 THR A 4 -3.713 3.380 -13.779 1.00 1.25 H new ATOM 0 HG21 THR A 4 -4.536 -0.054 -14.245 1.00 1.06 H new ATOM 0 HG22 THR A 4 -5.941 0.082 -13.160 1.00 1.06 H new ATOM 0 HG23 THR A 4 -5.878 1.039 -14.659 1.00 1.06 H new ATOM 33 N ARG A 5 -6.307 1.754 -10.413 1.00 0.37 N ATOM 34 CA ARG A 5 -6.238 1.404 -9.010 1.00 0.45 C ATOM 35 C ARG A 5 -5.643 0.028 -8.850 1.00 0.46 C ATOM 36 O ARG A 5 -5.681 -0.782 -9.773 1.00 0.91 O ATOM 37 CB ARG A 5 -7.614 1.478 -8.344 1.00 0.60 C ATOM 38 CG ARG A 5 -7.705 2.876 -7.749 1.00 1.99 C ATOM 39 CD ARG A 5 -9.106 3.228 -7.265 1.00 2.48 C ATOM 40 NE ARG A 5 -9.133 4.684 -7.105 1.00 3.72 N ATOM 41 CZ ARG A 5 -10.174 5.497 -6.920 1.00 4.63 C ATOM 42 NH1 ARG A 5 -11.379 5.002 -6.621 1.00 4.52 N ATOM 43 NH2 ARG A 5 -9.955 6.806 -7.054 1.00 6.05 N ATOM 0 H ARG A 5 -6.993 1.209 -10.935 1.00 0.37 H new ATOM 0 HA ARG A 5 -5.595 2.129 -8.512 1.00 0.45 H new ATOM 0 HB2 ARG A 5 -8.410 1.308 -9.069 1.00 0.60 H new ATOM 0 HB3 ARG A 5 -7.717 0.716 -7.572 1.00 0.60 H new ATOM 0 HG2 ARG A 5 -7.008 2.956 -6.915 1.00 1.99 H new ATOM 0 HG3 ARG A 5 -7.392 3.604 -8.497 1.00 1.99 H new ATOM 0 HD2 ARG A 5 -9.859 2.902 -7.983 1.00 2.48 H new ATOM 0 HD3 ARG A 5 -9.328 2.729 -6.322 1.00 2.48 H new ATOM 0 HE ARG A 5 -8.223 5.143 -7.140 1.00 3.72 H new ATOM 0 HH11 ARG A 5 -11.509 3.994 -6.532 1.00 4.52 H new ATOM 0 HH12 ARG A 5 -12.169 5.632 -6.481 1.00 4.52 H new ATOM 0 HH21 ARG A 5 -9.022 7.146 -7.288 1.00 6.05 H new ATOM 0 HH22 ARG A 5 -10.720 7.467 -6.922 1.00 6.05 H new ATOM 57 N TYR A 6 -5.083 -0.180 -7.665 1.00 0.23 N ATOM 58 CA TYR A 6 -4.417 -1.381 -7.230 1.00 0.23 C ATOM 59 C TYR A 6 -4.860 -1.639 -5.809 1.00 0.22 C ATOM 60 O TYR A 6 -4.706 -0.750 -4.980 1.00 0.33 O ATOM 61 CB TYR A 6 -2.918 -1.171 -7.357 1.00 0.27 C ATOM 62 CG TYR A 6 -2.490 -0.602 -8.686 1.00 0.36 C ATOM 63 CD1 TYR A 6 -2.741 -1.329 -9.863 1.00 1.75 C ATOM 64 CD2 TYR A 6 -2.047 0.726 -8.767 1.00 2.04 C ATOM 65 CE1 TYR A 6 -2.365 -0.807 -11.107 1.00 1.74 C ATOM 66 CE2 TYR A 6 -1.790 1.286 -10.024 1.00 2.11 C ATOM 67 CZ TYR A 6 -1.849 0.492 -11.178 1.00 0.67 C ATOM 68 OH TYR A 6 -1.544 1.034 -12.382 1.00 0.87 O ATOM 0 H TYR A 6 -5.087 0.539 -6.942 1.00 0.23 H new ATOM 0 HA TYR A 6 -4.669 -2.253 -7.834 1.00 0.23 H new ATOM 0 HB2 TYR A 6 -2.586 -0.502 -6.563 1.00 0.27 H new ATOM 0 HB3 TYR A 6 -2.413 -2.125 -7.202 1.00 0.27 H new ATOM 0 HD1 TYR A 6 -3.225 -2.293 -9.808 1.00 1.75 H new ATOM 0 HD2 TYR A 6 -1.906 1.310 -7.870 1.00 2.04 H new ATOM 0 HE1 TYR A 6 -2.472 -1.401 -12.003 1.00 1.74 H new ATOM 0 HE2 TYR A 6 -1.545 2.335 -10.105 1.00 2.11 H new ATOM 0 HH TYR A 6 -1.028 1.857 -12.249 1.00 0.87 H new ATOM 78 N SER A 7 -5.436 -2.812 -5.540 1.00 0.28 N ATOM 79 CA SER A 7 -5.842 -3.248 -4.210 1.00 0.36 C ATOM 80 C SER A 7 -4.767 -4.204 -3.674 1.00 0.34 C ATOM 81 O SER A 7 -4.095 -4.875 -4.457 1.00 0.33 O ATOM 82 CB SER A 7 -7.250 -3.857 -4.332 1.00 0.45 C ATOM 83 OG SER A 7 -7.569 -4.759 -3.294 1.00 1.86 O ATOM 0 H SER A 7 -5.637 -3.502 -6.264 1.00 0.28 H new ATOM 0 HA SER A 7 -5.914 -2.437 -3.485 1.00 0.36 H new ATOM 0 HB2 SER A 7 -7.985 -3.052 -4.341 1.00 0.45 H new ATOM 0 HB3 SER A 7 -7.331 -4.374 -5.288 1.00 0.45 H new ATOM 0 HG SER A 7 -8.212 -5.421 -3.622 1.00 1.86 H new ATOM 89 N TRP A 8 -4.569 -4.240 -2.350 1.00 0.35 N ATOM 90 CA TRP A 8 -3.797 -5.284 -1.680 1.00 0.37 C ATOM 91 C TRP A 8 -4.555 -5.764 -0.451 1.00 0.41 C ATOM 92 O TRP A 8 -5.607 -5.218 -0.094 1.00 0.71 O ATOM 93 CB TRP A 8 -2.424 -4.798 -1.228 1.00 0.41 C ATOM 94 CG TRP A 8 -1.454 -4.288 -2.232 1.00 0.38 C ATOM 95 CD1 TRP A 8 -0.302 -4.866 -2.594 1.00 0.50 C ATOM 96 CD2 TRP A 8 -1.455 -3.056 -2.972 1.00 0.40 C ATOM 97 NE1 TRP A 8 0.511 -3.850 -3.101 1.00 0.84 N ATOM 98 CE2 TRP A 8 -0.115 -2.606 -3.008 1.00 0.85 C ATOM 99 CE3 TRP A 8 -2.095 -2.697 -4.175 1.00 0.74 C ATOM 100 CZ2 TRP A 8 0.068 -1.373 -3.675 1.00 1.08 C ATOM 101 CZ3 TRP A 8 -1.241 -2.387 -5.277 1.00 0.69 C ATOM 102 CH2 TRP A 8 -0.239 -1.453 -5.021 1.00 0.47 C ATOM 0 H TRP A 8 -4.945 -3.538 -1.712 1.00 0.35 H new ATOM 0 HA TRP A 8 -3.656 -6.088 -2.403 1.00 0.37 H new ATOM 0 HB2 TRP A 8 -2.584 -4.004 -0.498 1.00 0.41 H new ATOM 0 HB3 TRP A 8 -1.944 -5.623 -0.702 1.00 0.41 H new ATOM 0 HD1 TRP A 8 -0.051 -5.913 -2.510 1.00 0.50 H new ATOM 0 HE1 TRP A 8 1.442 -3.998 -3.489 1.00 0.84 H new ATOM 0 HE3 TRP A 8 -3.171 -2.658 -4.259 1.00 0.74 H new ATOM 0 HZ2 TRP A 8 0.409 -0.471 -3.189 1.00 1.08 H new ATOM 0 HZ3 TRP A 8 -1.364 -2.847 -6.246 1.00 0.69 H new ATOM 0 HH2 TRP A 8 0.242 -0.860 -5.785 1.00 0.47 H new ATOM 113 N LYS A 9 -4.007 -6.791 0.195 1.00 0.34 N ATOM 114 CA LYS A 9 -4.390 -7.248 1.516 1.00 0.40 C ATOM 115 C LYS A 9 -3.098 -7.362 2.310 1.00 0.43 C ATOM 116 O LYS A 9 -2.273 -8.197 1.947 1.00 0.56 O ATOM 117 CB LYS A 9 -5.050 -8.628 1.397 1.00 0.49 C ATOM 118 CG LYS A 9 -6.519 -8.517 0.991 1.00 1.97 C ATOM 119 CD LYS A 9 -6.678 -8.514 -0.534 1.00 2.31 C ATOM 120 CE LYS A 9 -7.993 -7.811 -0.908 1.00 4.31 C ATOM 121 NZ LYS A 9 -7.795 -6.382 -1.220 1.00 6.14 N ATOM 0 H LYS A 9 -3.253 -7.346 -0.210 1.00 0.34 H new ATOM 0 HA LYS A 9 -5.094 -6.569 1.997 1.00 0.40 H new ATOM 0 HB2 LYS A 9 -4.513 -9.226 0.661 1.00 0.49 H new ATOM 0 HB3 LYS A 9 -4.974 -9.151 2.350 1.00 0.49 H new ATOM 0 HG2 LYS A 9 -7.079 -9.350 1.415 1.00 1.97 H new ATOM 0 HG3 LYS A 9 -6.945 -7.603 1.405 1.00 1.97 H new ATOM 0 HD2 LYS A 9 -5.835 -8.003 -0.998 1.00 2.31 H new ATOM 0 HD3 LYS A 9 -6.678 -9.536 -0.913 1.00 2.31 H new ATOM 0 HE2 LYS A 9 -8.437 -8.310 -1.769 1.00 4.31 H new ATOM 0 HE3 LYS A 9 -8.700 -7.906 -0.084 1.00 4.31 H new ATOM 0 HZ1 LYS A 9 -8.690 -5.870 -1.084 1.00 6.14 H new ATOM 0 HZ2 LYS A 9 -7.070 -5.986 -0.588 1.00 6.14 H new ATOM 0 HZ3 LYS A 9 -7.485 -6.282 -2.208 1.00 6.14 H new ATOM 135 N VAL A 10 -2.905 -6.541 3.346 1.00 0.48 N ATOM 136 CA VAL A 10 -1.752 -6.640 4.229 1.00 0.50 C ATOM 137 C VAL A 10 -2.162 -7.431 5.469 1.00 0.56 C ATOM 138 O VAL A 10 -3.350 -7.607 5.720 1.00 1.03 O ATOM 139 CB VAL A 10 -1.272 -5.231 4.617 1.00 0.65 C ATOM 140 CG1 VAL A 10 0.209 -5.247 4.990 1.00 0.81 C ATOM 141 CG2 VAL A 10 -1.475 -4.191 3.507 1.00 0.65 C ATOM 0 H VAL A 10 -3.549 -5.789 3.592 1.00 0.48 H new ATOM 0 HA VAL A 10 -0.931 -7.151 3.727 1.00 0.50 H new ATOM 0 HB VAL A 10 -1.885 -4.941 5.470 1.00 0.65 H new ATOM 0 HG11 VAL A 10 0.527 -4.240 5.261 1.00 0.81 H new ATOM 0 HG12 VAL A 10 0.364 -5.916 5.836 1.00 0.81 H new ATOM 0 HG13 VAL A 10 0.795 -5.596 4.139 1.00 0.81 H new ATOM 0 HG21 VAL A 10 -1.115 -3.220 3.848 1.00 0.65 H new ATOM 0 HG22 VAL A 10 -0.919 -4.493 2.619 1.00 0.65 H new ATOM 0 HG23 VAL A 10 -2.535 -4.120 3.264 1.00 0.65 H new ATOM 151 N SER A 11 -1.193 -7.891 6.265 1.00 0.38 N ATOM 152 CA SER A 11 -1.453 -8.429 7.592 1.00 0.35 C ATOM 153 C SER A 11 -0.522 -7.731 8.582 1.00 0.35 C ATOM 154 O SER A 11 0.696 -7.832 8.442 1.00 0.61 O ATOM 155 CB SER A 11 -1.253 -9.947 7.582 1.00 0.51 C ATOM 156 OG SER A 11 -1.909 -10.517 8.698 1.00 1.11 O ATOM 0 H SER A 11 -0.207 -7.898 6.002 1.00 0.38 H new ATOM 0 HA SER A 11 -2.484 -8.244 7.895 1.00 0.35 H new ATOM 0 HB2 SER A 11 -1.649 -10.370 6.659 1.00 0.51 H new ATOM 0 HB3 SER A 11 -0.190 -10.185 7.611 1.00 0.51 H new ATOM 0 HG SER A 11 -1.782 -11.489 8.691 1.00 1.11 H new ATOM 162 N GLY A 12 -1.094 -7.005 9.549 1.00 0.49 N ATOM 163 CA GLY A 12 -0.364 -6.410 10.668 1.00 0.69 C ATOM 164 C GLY A 12 -0.721 -4.939 10.883 1.00 0.73 C ATOM 165 O GLY A 12 -0.510 -4.397 11.966 1.00 0.86 O ATOM 0 H GLY A 12 -2.095 -6.813 9.574 1.00 0.49 H new ATOM 0 HA2 GLY A 12 -0.580 -6.970 11.578 1.00 0.69 H new ATOM 0 HA3 GLY A 12 0.707 -6.498 10.487 1.00 0.69 H new ATOM 169 N MET A 13 -1.243 -4.274 9.849 1.00 0.71 N ATOM 170 CA MET A 13 -1.596 -2.864 9.929 1.00 0.80 C ATOM 171 C MET A 13 -2.780 -2.633 10.887 1.00 0.86 C ATOM 172 O MET A 13 -3.931 -2.816 10.501 1.00 1.35 O ATOM 173 CB MET A 13 -1.803 -2.307 8.503 1.00 0.93 C ATOM 174 CG MET A 13 -3.127 -2.743 7.859 1.00 1.96 C ATOM 175 SD MET A 13 -3.240 -2.710 6.059 1.00 2.49 S ATOM 176 CE MET A 13 -3.399 -0.948 5.777 1.00 1.82 C ATOM 0 H MET A 13 -1.430 -4.699 8.941 1.00 0.71 H new ATOM 0 HA MET A 13 -0.777 -2.296 10.371 1.00 0.80 H new ATOM 0 HB2 MET A 13 -1.767 -1.218 8.539 1.00 0.93 H new ATOM 0 HB3 MET A 13 -0.977 -2.633 7.871 1.00 0.93 H new ATOM 0 HG2 MET A 13 -3.341 -3.760 8.189 1.00 1.96 H new ATOM 0 HG3 MET A 13 -3.918 -2.106 8.256 1.00 1.96 H new ATOM 0 HE1 MET A 13 -4.455 -0.681 5.729 1.00 1.82 H new ATOM 0 HE2 MET A 13 -2.924 -0.404 6.594 1.00 1.82 H new ATOM 0 HE3 MET A 13 -2.915 -0.685 4.836 1.00 1.82 H new ATOM 186 N ASP A 14 -2.505 -2.190 12.119 1.00 0.75 N ATOM 187 CA ASP A 14 -3.519 -1.643 13.020 1.00 0.89 C ATOM 188 C ASP A 14 -2.861 -0.800 14.118 1.00 0.82 C ATOM 189 O ASP A 14 -2.833 -1.186 15.285 1.00 1.14 O ATOM 190 CB ASP A 14 -4.399 -2.755 13.614 1.00 1.27 C ATOM 191 CG ASP A 14 -5.557 -2.177 14.423 1.00 2.12 C ATOM 192 OD1 ASP A 14 -5.950 -1.027 14.123 1.00 2.99 O ATOM 193 OD2 ASP A 14 -6.050 -2.906 15.310 1.00 2.87 O ATOM 0 H ASP A 14 -1.567 -2.202 12.519 1.00 0.75 H new ATOM 0 HA ASP A 14 -4.174 -0.992 12.441 1.00 0.89 H new ATOM 0 HB2 ASP A 14 -4.790 -3.379 12.811 1.00 1.27 H new ATOM 0 HB3 ASP A 14 -3.793 -3.399 14.252 1.00 1.27 H new ATOM 198 N CYS A 15 -2.279 0.349 13.751 1.00 0.61 N ATOM 199 CA CYS A 15 -1.767 1.299 14.735 1.00 0.68 C ATOM 200 C CYS A 15 -1.416 2.637 14.099 1.00 1.06 C ATOM 201 O CYS A 15 -0.995 2.681 12.938 1.00 2.44 O ATOM 202 CB CYS A 15 -0.498 0.791 15.422 1.00 0.63 C ATOM 203 SG CYS A 15 -0.409 1.584 17.042 1.00 1.45 S ATOM 0 H CYS A 15 -2.153 0.639 12.781 1.00 0.61 H new ATOM 0 HA CYS A 15 -2.570 1.416 15.462 1.00 0.68 H new ATOM 0 HB2 CYS A 15 -0.526 -0.294 15.526 1.00 0.63 H new ATOM 0 HB3 CYS A 15 0.383 1.032 14.828 1.00 0.63 H new ATOM 0 HG CYS A 15 0.657 1.179 17.666 1.00 1.45 H new ATOM 209 N ALA A 16 -1.518 3.721 14.874 1.00 1.09 N ATOM 210 CA ALA A 16 -1.298 5.082 14.414 1.00 1.25 C ATOM 211 C ALA A 16 0.188 5.393 14.211 1.00 1.56 C ATOM 212 O ALA A 16 0.767 6.244 14.879 1.00 3.15 O ATOM 213 CB ALA A 16 -1.965 6.064 15.384 1.00 1.31 C ATOM 0 H ALA A 16 -1.762 3.667 15.863 1.00 1.09 H new ATOM 0 HA ALA A 16 -1.759 5.194 13.433 1.00 1.25 H new ATOM 0 HB1 ALA A 16 -1.800 7.085 15.039 1.00 1.31 H new ATOM 0 HB2 ALA A 16 -3.036 5.864 15.426 1.00 1.31 H new ATOM 0 HB3 ALA A 16 -1.534 5.943 16.378 1.00 1.31 H new ATOM 219 N ALA A 17 0.785 4.698 13.246 1.00 0.64 N ATOM 220 CA ALA A 17 2.192 4.736 12.881 1.00 0.73 C ATOM 221 C ALA A 17 2.380 3.870 11.638 1.00 0.56 C ATOM 222 O ALA A 17 2.961 4.313 10.645 1.00 0.58 O ATOM 223 CB ALA A 17 3.066 4.218 14.031 1.00 1.01 C ATOM 0 H ALA A 17 0.259 4.050 12.660 1.00 0.64 H new ATOM 0 HA ALA A 17 2.495 5.763 12.676 1.00 0.73 H new ATOM 0 HB1 ALA A 17 4.115 4.255 13.736 1.00 1.01 H new ATOM 0 HB2 ALA A 17 2.914 4.841 14.912 1.00 1.01 H new ATOM 0 HB3 ALA A 17 2.790 3.189 14.262 1.00 1.01 H new ATOM 229 N CYS A 18 1.838 2.644 11.677 1.00 0.48 N ATOM 230 CA CYS A 18 1.865 1.755 10.532 1.00 0.46 C ATOM 231 C CYS A 18 1.052 2.395 9.421 1.00 0.31 C ATOM 232 O CYS A 18 1.492 2.419 8.275 1.00 0.41 O ATOM 233 CB CYS A 18 1.344 0.362 10.882 1.00 0.65 C ATOM 234 SG CYS A 18 1.316 -0.592 9.343 1.00 3.27 S ATOM 0 H CYS A 18 1.376 2.254 12.499 1.00 0.48 H new ATOM 0 HA CYS A 18 2.894 1.614 10.202 1.00 0.46 H new ATOM 0 HB2 CYS A 18 1.987 -0.116 11.621 1.00 0.65 H new ATOM 0 HB3 CYS A 18 0.347 0.421 11.318 1.00 0.65 H new ATOM 0 HG CYS A 18 2.367 -1.354 9.286 1.00 3.27 H new ATOM 240 N ALA A 19 -0.093 2.989 9.789 1.00 0.34 N ATOM 241 CA ALA A 19 -0.946 3.701 8.850 1.00 0.54 C ATOM 242 C ALA A 19 -0.114 4.641 7.978 1.00 0.41 C ATOM 243 O ALA A 19 -0.158 4.569 6.752 1.00 0.48 O ATOM 244 CB ALA A 19 -2.043 4.504 9.567 1.00 0.88 C ATOM 0 H ALA A 19 -0.446 2.984 10.746 1.00 0.34 H new ATOM 0 HA ALA A 19 -1.429 2.951 8.223 1.00 0.54 H new ATOM 0 HB1 ALA A 19 -2.657 5.020 8.829 1.00 0.88 H new ATOM 0 HB2 ALA A 19 -2.668 3.827 10.149 1.00 0.88 H new ATOM 0 HB3 ALA A 19 -1.583 5.235 10.232 1.00 0.88 H new ATOM 250 N ARG A 20 0.669 5.522 8.617 1.00 0.34 N ATOM 251 CA ARG A 20 1.509 6.414 7.873 1.00 0.35 C ATOM 252 C ARG A 20 2.547 5.620 7.098 1.00 0.28 C ATOM 253 O ARG A 20 2.697 5.843 5.904 1.00 0.31 O ATOM 254 CB ARG A 20 2.146 7.500 8.729 1.00 0.44 C ATOM 255 CG ARG A 20 1.122 8.473 9.333 1.00 0.62 C ATOM 256 CD ARG A 20 1.033 8.367 10.862 1.00 0.92 C ATOM 257 NE ARG A 20 0.324 9.525 11.438 1.00 1.17 N ATOM 258 CZ ARG A 20 0.849 10.753 11.593 1.00 2.03 C ATOM 259 NH1 ARG A 20 2.105 10.995 11.200 1.00 3.16 N ATOM 260 NH2 ARG A 20 0.119 11.735 12.134 1.00 2.65 N ATOM 0 H ARG A 20 0.725 5.620 9.631 1.00 0.34 H new ATOM 0 HA ARG A 20 0.872 6.947 7.167 1.00 0.35 H new ATOM 0 HB2 ARG A 20 2.713 7.033 9.534 1.00 0.44 H new ATOM 0 HB3 ARG A 20 2.857 8.061 8.123 1.00 0.44 H new ATOM 0 HG2 ARG A 20 1.391 9.493 9.059 1.00 0.62 H new ATOM 0 HG3 ARG A 20 0.141 8.275 8.902 1.00 0.62 H new ATOM 0 HD2 ARG A 20 0.515 7.448 11.136 1.00 0.92 H new ATOM 0 HD3 ARG A 20 2.036 8.305 11.284 1.00 0.92 H new ATOM 0 HE ARG A 20 -0.639 9.383 11.742 1.00 1.17 H new ATOM 0 HH11 ARG A 20 2.662 10.249 10.784 1.00 3.16 H new ATOM 0 HH12 ARG A 20 2.505 11.926 11.317 1.00 3.16 H new ATOM 0 HH21 ARG A 20 -0.840 11.554 12.431 1.00 2.65 H new ATOM 0 HH22 ARG A 20 0.521 12.665 12.250 1.00 2.65 H new ATOM 274 N LYS A 21 3.264 4.698 7.743 1.00 0.26 N ATOM 275 CA LYS A 21 4.261 3.893 7.044 1.00 0.30 C ATOM 276 C LYS A 21 3.722 3.345 5.716 1.00 0.31 C ATOM 277 O LYS A 21 4.422 3.412 4.709 1.00 0.35 O ATOM 278 CB LYS A 21 4.809 2.785 7.957 1.00 0.38 C ATOM 279 CG LYS A 21 6.279 3.021 8.331 1.00 0.89 C ATOM 280 CD LYS A 21 6.456 4.282 9.198 1.00 1.04 C ATOM 281 CE LYS A 21 6.864 3.963 10.643 1.00 1.94 C ATOM 282 NZ LYS A 21 8.247 3.448 10.742 1.00 2.82 N ATOM 0 H LYS A 21 3.173 4.493 8.738 1.00 0.26 H new ATOM 0 HA LYS A 21 5.098 4.543 6.788 1.00 0.30 H new ATOM 0 HB2 LYS A 21 4.208 2.733 8.865 1.00 0.38 H new ATOM 0 HB3 LYS A 21 4.713 1.822 7.456 1.00 0.38 H new ATOM 0 HG2 LYS A 21 6.660 2.154 8.870 1.00 0.89 H new ATOM 0 HG3 LYS A 21 6.874 3.119 7.423 1.00 0.89 H new ATOM 0 HD2 LYS A 21 7.212 4.924 8.746 1.00 1.04 H new ATOM 0 HD3 LYS A 21 5.523 4.845 9.206 1.00 1.04 H new ATOM 0 HE2 LYS A 21 6.771 4.863 11.250 1.00 1.94 H new ATOM 0 HE3 LYS A 21 6.175 3.227 11.057 1.00 1.94 H new ATOM 0 HZ1 LYS A 21 8.473 3.248 11.737 1.00 2.82 H new ATOM 0 HZ2 LYS A 21 8.332 2.574 10.186 1.00 2.82 H new ATOM 0 HZ3 LYS A 21 8.910 4.159 10.373 1.00 2.82 H new ATOM 296 N VAL A 22 2.474 2.872 5.684 1.00 0.35 N ATOM 297 CA VAL A 22 1.833 2.444 4.463 1.00 0.43 C ATOM 298 C VAL A 22 1.747 3.573 3.446 1.00 0.39 C ATOM 299 O VAL A 22 2.263 3.420 2.343 1.00 0.45 O ATOM 300 CB VAL A 22 0.428 1.911 4.750 1.00 0.50 C ATOM 301 CG1 VAL A 22 -0.176 1.410 3.438 1.00 0.49 C ATOM 302 CG2 VAL A 22 0.456 0.709 5.707 1.00 0.62 C ATOM 0 H VAL A 22 1.887 2.779 6.513 1.00 0.35 H new ATOM 0 HA VAL A 22 2.446 1.647 4.042 1.00 0.43 H new ATOM 0 HB VAL A 22 -0.147 2.720 5.200 1.00 0.50 H new ATOM 0 HG11 VAL A 22 -1.179 1.026 3.623 1.00 0.49 H new ATOM 0 HG12 VAL A 22 -0.228 2.232 2.724 1.00 0.49 H new ATOM 0 HG13 VAL A 22 0.448 0.615 3.030 1.00 0.49 H new ATOM 0 HG21 VAL A 22 -0.562 0.361 5.884 1.00 0.62 H new ATOM 0 HG22 VAL A 22 1.042 -0.096 5.263 1.00 0.62 H new ATOM 0 HG23 VAL A 22 0.907 1.008 6.653 1.00 0.62 H new ATOM 312 N GLU A 23 1.060 4.680 3.766 1.00 0.35 N ATOM 313 CA GLU A 23 0.849 5.701 2.748 1.00 0.34 C ATOM 314 C GLU A 23 2.222 6.171 2.281 1.00 0.26 C ATOM 315 O GLU A 23 2.484 6.268 1.097 1.00 0.28 O ATOM 316 CB GLU A 23 -0.059 6.862 3.202 1.00 0.44 C ATOM 317 CG GLU A 23 0.557 7.688 4.329 1.00 0.45 C ATOM 318 CD GLU A 23 -0.144 9.021 4.593 1.00 0.81 C ATOM 319 OE1 GLU A 23 0.099 9.973 3.803 1.00 2.20 O ATOM 320 OE2 GLU A 23 -0.857 9.086 5.614 1.00 1.43 O ATOM 0 H GLU A 23 0.659 4.881 4.682 1.00 0.35 H new ATOM 0 HA GLU A 23 0.296 5.264 1.916 1.00 0.34 H new ATOM 0 HB2 GLU A 23 -0.263 7.512 2.351 1.00 0.44 H new ATOM 0 HB3 GLU A 23 -1.017 6.460 3.533 1.00 0.44 H new ATOM 0 HG2 GLU A 23 0.544 7.097 5.245 1.00 0.45 H new ATOM 0 HG3 GLU A 23 1.603 7.883 4.090 1.00 0.45 H new ATOM 327 N ASN A 24 3.140 6.379 3.214 1.00 0.23 N ATOM 328 CA ASN A 24 4.464 6.902 2.948 1.00 0.26 C ATOM 329 C ASN A 24 5.237 5.916 2.074 1.00 0.29 C ATOM 330 O ASN A 24 5.970 6.348 1.183 1.00 0.32 O ATOM 331 CB ASN A 24 5.183 7.193 4.263 1.00 0.35 C ATOM 332 CG ASN A 24 4.677 8.465 4.955 1.00 0.42 C ATOM 333 OD1 ASN A 24 5.342 9.496 4.933 1.00 0.66 O ATOM 334 ND2 ASN A 24 3.505 8.404 5.579 1.00 0.35 N ATOM 0 H ASN A 24 2.976 6.182 4.201 1.00 0.23 H new ATOM 0 HA ASN A 24 4.392 7.843 2.403 1.00 0.26 H new ATOM 0 HB2 ASN A 24 5.055 6.345 4.936 1.00 0.35 H new ATOM 0 HB3 ASN A 24 6.252 7.291 4.072 1.00 0.35 H new ATOM 0 HD21 ASN A 24 3.137 9.228 6.056 1.00 0.35 H new ATOM 0 HD22 ASN A 24 2.973 7.534 5.581 1.00 0.35 H new ATOM 341 N ALA A 25 5.052 4.606 2.287 1.00 0.33 N ATOM 342 CA ALA A 25 5.594 3.578 1.402 1.00 0.40 C ATOM 343 C ALA A 25 5.156 3.781 -0.050 1.00 0.33 C ATOM 344 O ALA A 25 5.875 3.357 -0.950 1.00 0.34 O ATOM 345 CB ALA A 25 5.251 2.169 1.898 1.00 0.56 C ATOM 0 H ALA A 25 4.523 4.235 3.076 1.00 0.33 H new ATOM 0 HA ALA A 25 6.679 3.680 1.426 1.00 0.40 H new ATOM 0 HB1 ALA A 25 5.671 1.431 1.215 1.00 0.56 H new ATOM 0 HB2 ALA A 25 5.670 2.022 2.893 1.00 0.56 H new ATOM 0 HB3 ALA A 25 4.168 2.051 1.939 1.00 0.56 H new ATOM 351 N VAL A 26 4.012 4.433 -0.293 1.00 0.31 N ATOM 352 CA VAL A 26 3.541 4.738 -1.632 1.00 0.32 C ATOM 353 C VAL A 26 3.884 6.162 -2.073 1.00 0.28 C ATOM 354 O VAL A 26 4.321 6.396 -3.195 1.00 0.30 O ATOM 355 CB VAL A 26 2.049 4.415 -1.774 1.00 0.45 C ATOM 356 CG1 VAL A 26 1.696 3.087 -1.097 1.00 1.61 C ATOM 357 CG2 VAL A 26 0.990 5.455 -1.393 1.00 2.18 C ATOM 0 H VAL A 26 3.390 4.762 0.445 1.00 0.31 H new ATOM 0 HA VAL A 26 4.081 4.089 -2.321 1.00 0.32 H new ATOM 0 HB VAL A 26 1.977 4.384 -2.861 1.00 0.45 H new ATOM 0 HG11 VAL A 26 0.631 2.889 -1.217 1.00 1.61 H new ATOM 0 HG12 VAL A 26 2.269 2.281 -1.556 1.00 1.61 H new ATOM 0 HG13 VAL A 26 1.937 3.144 -0.036 1.00 1.61 H new ATOM 0 HG21 VAL A 26 -0.004 5.041 -1.563 1.00 2.18 H new ATOM 0 HG22 VAL A 26 1.099 5.717 -0.340 1.00 2.18 H new ATOM 0 HG23 VAL A 26 1.121 6.348 -2.004 1.00 2.18 H new ATOM 367 N ARG A 27 3.692 7.136 -1.190 1.00 0.26 N ATOM 368 CA ARG A 27 3.877 8.549 -1.497 1.00 0.25 C ATOM 369 C ARG A 27 5.324 8.821 -1.896 1.00 0.26 C ATOM 370 O ARG A 27 5.598 9.747 -2.654 1.00 0.35 O ATOM 371 CB ARG A 27 3.485 9.421 -0.300 1.00 0.29 C ATOM 372 CG ARG A 27 1.983 9.329 0.002 1.00 0.42 C ATOM 373 CD ARG A 27 1.544 10.254 1.131 1.00 0.70 C ATOM 374 NE ARG A 27 1.699 11.664 0.770 1.00 1.29 N ATOM 375 CZ ARG A 27 1.249 12.670 1.531 1.00 1.61 C ATOM 376 NH1 ARG A 27 0.617 12.409 2.686 1.00 2.12 N ATOM 377 NH2 ARG A 27 1.443 13.930 1.113 1.00 2.61 N ATOM 0 H ARG A 27 3.400 6.964 -0.228 1.00 0.26 H new ATOM 0 HA ARG A 27 3.228 8.803 -2.335 1.00 0.25 H new ATOM 0 HB2 ARG A 27 4.052 9.111 0.578 1.00 0.29 H new ATOM 0 HB3 ARG A 27 3.753 10.458 -0.502 1.00 0.29 H new ATOM 0 HG2 ARG A 27 1.421 9.573 -0.900 1.00 0.42 H new ATOM 0 HG3 ARG A 27 1.733 8.301 0.264 1.00 0.42 H new ATOM 0 HD2 ARG A 27 0.502 10.055 1.379 1.00 0.70 H new ATOM 0 HD3 ARG A 27 2.131 10.041 2.024 1.00 0.70 H new ATOM 0 HE ARG A 27 2.173 11.892 -0.104 1.00 1.29 H new ATOM 0 HH11 ARG A 27 0.479 11.444 2.985 1.00 2.12 H new ATOM 0 HH12 ARG A 27 0.275 13.176 3.265 1.00 2.12 H new ATOM 0 HH21 ARG A 27 1.925 14.106 0.231 1.00 2.61 H new ATOM 0 HH22 ARG A 27 1.109 14.712 1.677 1.00 2.61 H new ATOM 391 N GLN A 28 6.245 7.999 -1.391 1.00 0.24 N ATOM 392 CA GLN A 28 7.656 8.082 -1.728 1.00 0.26 C ATOM 393 C GLN A 28 7.949 7.737 -3.195 1.00 0.26 C ATOM 394 O GLN A 28 9.084 7.923 -3.623 1.00 0.29 O ATOM 395 CB GLN A 28 8.489 7.269 -0.735 1.00 0.30 C ATOM 396 CG GLN A 28 8.288 5.756 -0.874 1.00 0.30 C ATOM 397 CD GLN A 28 8.980 5.016 0.265 1.00 0.38 C ATOM 398 OE1 GLN A 28 9.894 4.227 0.053 1.00 0.47 O ATOM 399 NE2 GLN A 28 8.558 5.288 1.494 1.00 0.56 N ATOM 0 H GLN A 28 6.025 7.253 -0.732 1.00 0.24 H new ATOM 0 HA GLN A 28 7.958 9.125 -1.632 1.00 0.26 H new ATOM 0 HB2 GLN A 28 9.544 7.503 -0.878 1.00 0.30 H new ATOM 0 HB3 GLN A 28 8.230 7.572 0.280 1.00 0.30 H new ATOM 0 HG2 GLN A 28 7.223 5.523 -0.872 1.00 0.30 H new ATOM 0 HG3 GLN A 28 8.686 5.417 -1.830 1.00 0.30 H new ATOM 0 HE21 GLN A 28 7.795 5.950 1.636 1.00 0.56 H new ATOM 0 HE22 GLN A 28 8.997 4.835 2.296 1.00 0.56 H new ATOM 408 N LEU A 29 6.990 7.146 -3.923 1.00 0.25 N ATOM 409 CA LEU A 29 7.154 6.743 -5.311 1.00 0.27 C ATOM 410 C LEU A 29 7.234 7.993 -6.197 1.00 0.30 C ATOM 411 O LEU A 29 8.174 8.776 -6.105 1.00 0.42 O ATOM 412 CB LEU A 29 6.024 5.783 -5.711 1.00 0.30 C ATOM 413 CG LEU A 29 5.994 4.468 -4.911 1.00 0.32 C ATOM 414 CD1 LEU A 29 6.050 3.275 -5.849 1.00 0.40 C ATOM 415 CD2 LEU A 29 7.097 4.289 -3.861 1.00 0.58 C ATOM 0 H LEU A 29 6.065 6.935 -3.549 1.00 0.25 H new ATOM 0 HA LEU A 29 8.087 6.196 -5.447 1.00 0.27 H new ATOM 0 HB2 LEU A 29 5.069 6.293 -5.585 1.00 0.30 H new ATOM 0 HB3 LEU A 29 6.122 5.547 -6.771 1.00 0.30 H new ATOM 0 HG LEU A 29 5.054 4.526 -4.363 1.00 0.32 H new ATOM 0 HD11 LEU A 29 6.028 2.353 -5.267 1.00 0.40 H new ATOM 0 HD12 LEU A 29 5.192 3.300 -6.521 1.00 0.40 H new ATOM 0 HD13 LEU A 29 6.970 3.314 -6.432 1.00 0.40 H new ATOM 0 HD21 LEU A 29 6.973 3.327 -3.363 1.00 0.58 H new ATOM 0 HD22 LEU A 29 8.072 4.322 -4.348 1.00 0.58 H new ATOM 0 HD23 LEU A 29 7.032 5.090 -3.125 1.00 0.58 H new ATOM 427 N ALA A 30 6.239 8.186 -7.063 1.00 0.27 N ATOM 428 CA ALA A 30 6.128 9.342 -7.945 1.00 0.32 C ATOM 429 C ALA A 30 4.827 9.225 -8.727 1.00 0.31 C ATOM 430 O ALA A 30 4.065 10.179 -8.838 1.00 0.32 O ATOM 431 CB ALA A 30 7.310 9.395 -8.922 1.00 0.40 C ATOM 0 H ALA A 30 5.470 7.525 -7.171 1.00 0.27 H new ATOM 0 HA ALA A 30 6.137 10.254 -7.349 1.00 0.32 H new ATOM 0 HB1 ALA A 30 7.207 10.265 -9.571 1.00 0.40 H new ATOM 0 HB2 ALA A 30 8.242 9.468 -8.362 1.00 0.40 H new ATOM 0 HB3 ALA A 30 7.321 8.490 -9.529 1.00 0.40 H new ATOM 437 N GLY A 31 4.591 8.029 -9.270 1.00 0.31 N ATOM 438 CA GLY A 31 3.451 7.770 -10.141 1.00 0.33 C ATOM 439 C GLY A 31 2.121 7.699 -9.390 1.00 0.33 C ATOM 440 O GLY A 31 1.058 7.784 -10.001 1.00 0.44 O ATOM 0 H GLY A 31 5.187 7.215 -9.116 1.00 0.31 H new ATOM 0 HA2 GLY A 31 3.393 8.555 -10.895 1.00 0.33 H new ATOM 0 HA3 GLY A 31 3.612 6.831 -10.670 1.00 0.33 H new ATOM 444 N VAL A 32 2.175 7.479 -8.073 1.00 0.27 N ATOM 445 CA VAL A 32 0.994 7.471 -7.221 1.00 0.29 C ATOM 446 C VAL A 32 0.240 8.804 -7.308 1.00 0.37 C ATOM 447 O VAL A 32 0.848 9.871 -7.318 1.00 0.51 O ATOM 448 CB VAL A 32 1.396 7.104 -5.783 1.00 0.35 C ATOM 449 CG1 VAL A 32 0.188 7.143 -4.839 1.00 0.50 C ATOM 450 CG2 VAL A 32 2.003 5.694 -5.754 1.00 0.31 C ATOM 0 H VAL A 32 3.045 7.301 -7.571 1.00 0.27 H new ATOM 0 HA VAL A 32 0.298 6.709 -7.573 1.00 0.29 H new ATOM 0 HB VAL A 32 2.129 7.837 -5.446 1.00 0.35 H new ATOM 0 HG11 VAL A 32 0.506 6.879 -3.830 1.00 0.50 H new ATOM 0 HG12 VAL A 32 -0.238 8.146 -4.834 1.00 0.50 H new ATOM 0 HG13 VAL A 32 -0.564 6.432 -5.181 1.00 0.50 H new ATOM 0 HG21 VAL A 32 2.286 5.440 -4.732 1.00 0.31 H new ATOM 0 HG22 VAL A 32 1.269 4.974 -6.117 1.00 0.31 H new ATOM 0 HG23 VAL A 32 2.886 5.665 -6.392 1.00 0.31 H new ATOM 460 N ASN A 33 -1.092 8.718 -7.341 1.00 0.35 N ATOM 461 CA ASN A 33 -2.024 9.829 -7.442 1.00 0.59 C ATOM 462 C ASN A 33 -2.632 10.020 -6.064 1.00 0.41 C ATOM 463 O ASN A 33 -2.588 11.106 -5.491 1.00 0.67 O ATOM 464 CB ASN A 33 -3.184 9.499 -8.397 1.00 1.09 C ATOM 465 CG ASN A 33 -2.789 9.097 -9.805 1.00 0.99 C ATOM 466 OD1 ASN A 33 -1.802 9.577 -10.355 1.00 2.08 O ATOM 467 ND2 ASN A 33 -3.589 8.219 -10.395 1.00 1.14 N ATOM 0 H ASN A 33 -1.570 7.818 -7.295 1.00 0.35 H new ATOM 0 HA ASN A 33 -1.495 10.708 -7.809 1.00 0.59 H new ATOM 0 HB2 ASN A 33 -3.770 8.690 -7.960 1.00 1.09 H new ATOM 0 HB3 ASN A 33 -3.837 10.369 -8.458 1.00 1.09 H new ATOM 0 HD21 ASN A 33 -3.396 7.914 -11.349 1.00 1.14 H new ATOM 0 HD22 ASN A 33 -4.397 7.849 -9.895 1.00 1.14 H new ATOM 474 N GLN A 34 -3.227 8.939 -5.546 1.00 0.32 N ATOM 475 CA GLN A 34 -3.838 8.905 -4.236 1.00 0.46 C ATOM 476 C GLN A 34 -3.747 7.481 -3.691 1.00 0.46 C ATOM 477 O GLN A 34 -3.249 6.577 -4.361 1.00 1.02 O ATOM 478 CB GLN A 34 -5.264 9.495 -4.271 1.00 0.82 C ATOM 479 CG GLN A 34 -6.417 8.564 -4.690 1.00 1.85 C ATOM 480 CD GLN A 34 -7.161 9.009 -5.953 1.00 1.72 C ATOM 481 OE1 GLN A 34 -6.460 9.310 -7.043 1.00 2.37 O flip ATOM 482 NE2 GLN A 34 -8.388 9.064 -5.951 1.00 1.30 N flip ATOM 0 H GLN A 34 -3.292 8.052 -6.045 1.00 0.32 H new ATOM 0 HA GLN A 34 -3.300 9.547 -3.539 1.00 0.46 H new ATOM 0 HB2 GLN A 34 -5.491 9.882 -3.278 1.00 0.82 H new ATOM 0 HB3 GLN A 34 -5.257 10.347 -4.951 1.00 0.82 H new ATOM 0 HG2 GLN A 34 -6.019 7.562 -4.851 1.00 1.85 H new ATOM 0 HG3 GLN A 34 -7.130 8.495 -3.868 1.00 1.85 H new ATOM 0 HE21 GLN A 34 -8.908 8.829 -5.105 1.00 1.30 H new ATOM 0 HE22 GLN A 34 -8.887 9.344 -6.795 1.00 1.30 H new ATOM 491 N VAL A 35 -4.220 7.294 -2.466 1.00 0.39 N ATOM 492 CA VAL A 35 -4.086 6.060 -1.714 1.00 0.38 C ATOM 493 C VAL A 35 -5.238 5.948 -0.716 1.00 0.44 C ATOM 494 O VAL A 35 -5.675 6.958 -0.167 1.00 0.59 O ATOM 495 CB VAL A 35 -2.701 6.034 -1.039 1.00 0.47 C ATOM 496 CG1 VAL A 35 -2.463 7.221 -0.094 1.00 1.52 C ATOM 497 CG2 VAL A 35 -2.455 4.727 -0.282 1.00 1.50 C ATOM 0 H VAL A 35 -4.722 8.021 -1.956 1.00 0.39 H new ATOM 0 HA VAL A 35 -4.146 5.191 -2.369 1.00 0.38 H new ATOM 0 HB VAL A 35 -1.988 6.113 -1.860 1.00 0.47 H new ATOM 0 HG11 VAL A 35 -1.470 7.141 0.348 1.00 1.52 H new ATOM 0 HG12 VAL A 35 -2.537 8.153 -0.655 1.00 1.52 H new ATOM 0 HG13 VAL A 35 -3.213 7.213 0.697 1.00 1.52 H new ATOM 0 HG21 VAL A 35 -1.467 4.753 0.178 1.00 1.50 H new ATOM 0 HG22 VAL A 35 -3.212 4.607 0.493 1.00 1.50 H new ATOM 0 HG23 VAL A 35 -2.510 3.889 -0.976 1.00 1.50 H new ATOM 507 N GLN A 36 -5.736 4.727 -0.497 1.00 0.41 N ATOM 508 CA GLN A 36 -6.708 4.386 0.525 1.00 0.51 C ATOM 509 C GLN A 36 -6.183 3.215 1.358 1.00 0.38 C ATOM 510 O GLN A 36 -6.425 2.051 1.044 1.00 0.46 O ATOM 511 CB GLN A 36 -8.055 4.061 -0.131 1.00 0.82 C ATOM 512 CG GLN A 36 -8.818 5.343 -0.466 1.00 1.17 C ATOM 513 CD GLN A 36 -10.087 5.033 -1.253 1.00 1.53 C ATOM 514 OE1 GLN A 36 -10.919 4.245 -0.816 1.00 2.22 O ATOM 515 NE2 GLN A 36 -10.245 5.628 -2.433 1.00 1.87 N ATOM 0 H GLN A 36 -5.455 3.921 -1.055 1.00 0.41 H new ATOM 0 HA GLN A 36 -6.861 5.232 1.195 1.00 0.51 H new ATOM 0 HB2 GLN A 36 -7.892 3.481 -1.040 1.00 0.82 H new ATOM 0 HB3 GLN A 36 -8.651 3.442 0.539 1.00 0.82 H new ATOM 0 HG2 GLN A 36 -9.075 5.868 0.454 1.00 1.17 H new ATOM 0 HG3 GLN A 36 -8.180 6.010 -1.046 1.00 1.17 H new ATOM 0 HE21 GLN A 36 -9.538 6.280 -2.774 1.00 1.87 H new ATOM 0 HE22 GLN A 36 -11.073 5.432 -2.996 1.00 1.87 H new ATOM 524 N VAL A 37 -5.536 3.551 2.471 1.00 0.29 N ATOM 525 CA VAL A 37 -5.153 2.643 3.536 1.00 0.27 C ATOM 526 C VAL A 37 -6.338 2.594 4.511 1.00 0.30 C ATOM 527 O VAL A 37 -6.574 3.562 5.232 1.00 0.48 O ATOM 528 CB VAL A 37 -3.932 3.248 4.274 1.00 0.32 C ATOM 529 CG1 VAL A 37 -3.385 2.264 5.307 1.00 2.10 C ATOM 530 CG2 VAL A 37 -2.802 3.663 3.327 1.00 1.90 C ATOM 0 H VAL A 37 -5.253 4.513 2.659 1.00 0.29 H new ATOM 0 HA VAL A 37 -4.903 1.652 3.156 1.00 0.27 H new ATOM 0 HB VAL A 37 -4.295 4.149 4.768 1.00 0.32 H new ATOM 0 HG11 VAL A 37 -2.528 2.708 5.814 1.00 2.10 H new ATOM 0 HG12 VAL A 37 -4.161 2.035 6.038 1.00 2.10 H new ATOM 0 HG13 VAL A 37 -3.075 1.346 4.807 1.00 2.10 H new ATOM 0 HG21 VAL A 37 -1.977 4.079 3.905 1.00 1.90 H new ATOM 0 HG22 VAL A 37 -2.454 2.792 2.773 1.00 1.90 H new ATOM 0 HG23 VAL A 37 -3.170 4.414 2.628 1.00 1.90 H new ATOM 540 N LEU A 38 -7.109 1.500 4.521 1.00 0.29 N ATOM 541 CA LEU A 38 -8.246 1.338 5.407 1.00 0.31 C ATOM 542 C LEU A 38 -7.906 0.262 6.444 1.00 0.31 C ATOM 543 O LEU A 38 -7.783 -0.919 6.102 1.00 0.36 O ATOM 544 CB LEU A 38 -9.481 0.999 4.561 1.00 0.35 C ATOM 545 CG LEU A 38 -10.665 0.545 5.419 1.00 0.38 C ATOM 546 CD1 LEU A 38 -11.096 1.593 6.456 1.00 0.43 C ATOM 547 CD2 LEU A 38 -11.871 0.193 4.544 1.00 0.44 C ATOM 0 H LEU A 38 -6.952 0.702 3.906 1.00 0.29 H new ATOM 0 HA LEU A 38 -8.473 2.253 5.954 1.00 0.31 H new ATOM 0 HB2 LEU A 38 -9.771 1.874 3.979 1.00 0.35 H new ATOM 0 HB3 LEU A 38 -9.227 0.213 3.850 1.00 0.35 H new ATOM 0 HG LEU A 38 -10.318 -0.337 5.957 1.00 0.38 H new ATOM 0 HD11 LEU A 38 -11.939 1.210 7.031 1.00 0.43 H new ATOM 0 HD12 LEU A 38 -10.264 1.804 7.128 1.00 0.43 H new ATOM 0 HD13 LEU A 38 -11.391 2.510 5.946 1.00 0.43 H new ATOM 0 HD21 LEU A 38 -12.699 -0.127 5.177 1.00 0.44 H new ATOM 0 HD22 LEU A 38 -12.171 1.069 3.969 1.00 0.44 H new ATOM 0 HD23 LEU A 38 -11.603 -0.614 3.862 1.00 0.44 H new ATOM 559 N PHE A 39 -7.776 0.682 7.707 1.00 0.63 N ATOM 560 CA PHE A 39 -7.660 -0.217 8.848 1.00 0.79 C ATOM 561 C PHE A 39 -8.918 -1.049 9.041 1.00 0.94 C ATOM 562 O PHE A 39 -9.957 -0.778 8.445 1.00 1.58 O ATOM 563 CB PHE A 39 -7.389 0.575 10.139 1.00 1.27 C ATOM 564 CG PHE A 39 -5.995 1.132 10.268 1.00 0.62 C ATOM 565 CD1 PHE A 39 -4.902 0.280 10.039 1.00 1.64 C ATOM 566 CD2 PHE A 39 -5.790 2.384 10.873 1.00 1.71 C ATOM 567 CE1 PHE A 39 -3.603 0.705 10.330 1.00 2.23 C ATOM 568 CE2 PHE A 39 -4.491 2.783 11.229 1.00 2.13 C ATOM 569 CZ PHE A 39 -3.400 1.953 10.930 1.00 2.09 C ATOM 0 H PHE A 39 -7.749 1.669 7.963 1.00 0.63 H new ATOM 0 HA PHE A 39 -6.825 -0.885 8.639 1.00 0.79 H new ATOM 0 HB2 PHE A 39 -8.099 1.400 10.197 1.00 1.27 H new ATOM 0 HB3 PHE A 39 -7.584 -0.074 10.993 1.00 1.27 H new ATOM 0 HD1 PHE A 39 -5.066 -0.708 9.636 1.00 1.64 H new ATOM 0 HD2 PHE A 39 -6.629 3.037 11.064 1.00 1.71 H new ATOM 0 HE1 PHE A 39 -2.760 0.073 10.093 1.00 2.23 H new ATOM 0 HE2 PHE A 39 -4.333 3.726 11.731 1.00 2.13 H new ATOM 0 HZ PHE A 39 -2.397 2.279 11.164 1.00 2.09 H new ATOM 579 N ALA A 40 -8.799 -2.078 9.884 1.00 0.84 N ATOM 580 CA ALA A 40 -9.856 -2.996 10.290 1.00 0.93 C ATOM 581 C ALA A 40 -10.273 -3.962 9.172 1.00 0.78 C ATOM 582 O ALA A 40 -10.640 -5.098 9.454 1.00 1.02 O ATOM 583 CB ALA A 40 -11.055 -2.255 10.894 1.00 1.19 C ATOM 0 H ALA A 40 -7.907 -2.302 10.325 1.00 0.84 H new ATOM 0 HA ALA A 40 -9.433 -3.619 11.079 1.00 0.93 H new ATOM 0 HB1 ALA A 40 -11.820 -2.976 11.183 1.00 1.19 H new ATOM 0 HB2 ALA A 40 -10.732 -1.696 11.772 1.00 1.19 H new ATOM 0 HB3 ALA A 40 -11.466 -1.566 10.156 1.00 1.19 H new ATOM 589 N THR A 41 -10.216 -3.504 7.918 1.00 0.56 N ATOM 590 CA THR A 41 -10.360 -4.301 6.706 1.00 0.46 C ATOM 591 C THR A 41 -8.980 -4.640 6.105 1.00 0.38 C ATOM 592 O THR A 41 -8.921 -5.203 5.013 1.00 0.71 O ATOM 593 CB THR A 41 -11.238 -3.502 5.727 1.00 0.55 C ATOM 594 OG1 THR A 41 -12.306 -2.919 6.449 1.00 0.96 O ATOM 595 CG2 THR A 41 -11.837 -4.362 4.607 1.00 0.95 C ATOM 0 H THR A 41 -10.060 -2.517 7.715 1.00 0.56 H new ATOM 0 HA THR A 41 -10.837 -5.256 6.925 1.00 0.46 H new ATOM 0 HB THR A 41 -10.595 -2.755 5.261 1.00 0.55 H new ATOM 0 HG1 THR A 41 -12.873 -2.405 5.837 1.00 0.96 H new ATOM 0 HG21 THR A 41 -12.444 -3.736 3.953 1.00 0.95 H new ATOM 0 HG22 THR A 41 -11.033 -4.818 4.029 1.00 0.95 H new ATOM 0 HG23 THR A 41 -12.460 -5.144 5.042 1.00 0.95 H new ATOM 603 N GLU A 42 -7.890 -4.242 6.783 1.00 0.37 N ATOM 604 CA GLU A 42 -6.486 -4.382 6.397 1.00 0.51 C ATOM 605 C GLU A 42 -6.235 -4.231 4.889 1.00 0.52 C ATOM 606 O GLU A 42 -5.383 -4.909 4.301 1.00 0.74 O ATOM 607 CB GLU A 42 -5.874 -5.661 6.997 1.00 0.83 C ATOM 608 CG GLU A 42 -6.567 -6.970 6.570 1.00 2.29 C ATOM 609 CD GLU A 42 -7.719 -7.405 7.469 1.00 3.28 C ATOM 610 OE1 GLU A 42 -8.114 -6.606 8.345 1.00 3.49 O ATOM 611 OE2 GLU A 42 -8.179 -8.549 7.266 1.00 4.50 O ATOM 0 H GLU A 42 -7.982 -3.778 7.687 1.00 0.37 H new ATOM 0 HA GLU A 42 -5.956 -3.535 6.833 1.00 0.51 H new ATOM 0 HB2 GLU A 42 -4.823 -5.713 6.712 1.00 0.83 H new ATOM 0 HB3 GLU A 42 -5.906 -5.587 8.084 1.00 0.83 H new ATOM 0 HG2 GLU A 42 -6.942 -6.851 5.554 1.00 2.29 H new ATOM 0 HG3 GLU A 42 -5.824 -7.767 6.544 1.00 2.29 H new ATOM 618 N LYS A 43 -6.969 -3.310 4.260 1.00 0.39 N ATOM 619 CA LYS A 43 -6.972 -3.155 2.826 1.00 0.44 C ATOM 620 C LYS A 43 -6.100 -1.958 2.512 1.00 0.39 C ATOM 621 O LYS A 43 -6.232 -0.896 3.128 1.00 0.50 O ATOM 622 CB LYS A 43 -8.414 -3.015 2.312 1.00 0.67 C ATOM 623 CG LYS A 43 -8.523 -2.490 0.873 1.00 1.19 C ATOM 624 CD LYS A 43 -8.700 -0.961 0.856 1.00 0.78 C ATOM 625 CE LYS A 43 -10.165 -0.544 1.041 1.00 0.61 C ATOM 626 NZ LYS A 43 -10.967 -0.690 -0.191 1.00 1.61 N ATOM 0 H LYS A 43 -7.578 -2.652 4.746 1.00 0.39 H new ATOM 0 HA LYS A 43 -6.566 -4.028 2.316 1.00 0.44 H new ATOM 0 HB2 LYS A 43 -8.904 -3.987 2.370 1.00 0.67 H new ATOM 0 HB3 LYS A 43 -8.960 -2.343 2.974 1.00 0.67 H new ATOM 0 HG2 LYS A 43 -7.628 -2.762 0.314 1.00 1.19 H new ATOM 0 HG3 LYS A 43 -9.368 -2.963 0.372 1.00 1.19 H new ATOM 0 HD2 LYS A 43 -8.095 -0.518 1.648 1.00 0.78 H new ATOM 0 HD3 LYS A 43 -8.328 -0.565 -0.089 1.00 0.78 H new ATOM 0 HE2 LYS A 43 -10.611 -1.147 1.832 1.00 0.61 H new ATOM 0 HE3 LYS A 43 -10.203 0.494 1.371 1.00 0.61 H new ATOM 0 HZ1 LYS A 43 -11.946 -0.394 -0.005 1.00 1.61 H new ATOM 0 HZ2 LYS A 43 -10.562 -0.095 -0.942 1.00 1.61 H new ATOM 0 HZ3 LYS A 43 -10.958 -1.684 -0.495 1.00 1.61 H new ATOM 640 N LEU A 44 -5.252 -2.136 1.503 1.00 0.31 N ATOM 641 CA LEU A 44 -4.641 -1.030 0.809 1.00 0.36 C ATOM 642 C LEU A 44 -5.361 -0.878 -0.515 1.00 0.33 C ATOM 643 O LEU A 44 -5.650 -1.890 -1.155 1.00 0.42 O ATOM 644 CB LEU A 44 -3.169 -1.331 0.529 1.00 0.52 C ATOM 645 CG LEU A 44 -2.282 -0.161 0.945 1.00 0.89 C ATOM 646 CD1 LEU A 44 -0.892 -0.410 0.379 1.00 0.51 C ATOM 647 CD2 LEU A 44 -2.720 1.209 0.410 1.00 2.04 C ATOM 0 H LEU A 44 -4.976 -3.053 1.152 1.00 0.31 H new ATOM 0 HA LEU A 44 -4.708 -0.125 1.412 1.00 0.36 H new ATOM 0 HB2 LEU A 44 -2.869 -2.229 1.069 1.00 0.52 H new ATOM 0 HB3 LEU A 44 -3.032 -1.536 -0.533 1.00 0.52 H new ATOM 0 HG LEU A 44 -2.333 -0.120 2.033 1.00 0.89 H new ATOM 0 HD11 LEU A 44 -0.232 0.411 0.660 1.00 0.51 H new ATOM 0 HD12 LEU A 44 -0.498 -1.345 0.779 1.00 0.51 H new ATOM 0 HD13 LEU A 44 -0.948 -0.475 -0.708 1.00 0.51 H new ATOM 0 HD21 LEU A 44 -2.027 1.975 0.760 1.00 2.04 H new ATOM 0 HD22 LEU A 44 -2.720 1.191 -0.680 1.00 2.04 H new ATOM 0 HD23 LEU A 44 -3.724 1.436 0.769 1.00 2.04 H new ATOM 659 N VAL A 45 -5.588 0.361 -0.942 1.00 0.30 N ATOM 660 CA VAL A 45 -5.705 0.698 -2.347 1.00 0.27 C ATOM 661 C VAL A 45 -4.711 1.795 -2.684 1.00 0.27 C ATOM 662 O VAL A 45 -4.483 2.678 -1.865 1.00 0.41 O ATOM 663 CB VAL A 45 -7.155 1.050 -2.716 1.00 0.40 C ATOM 664 CG1 VAL A 45 -7.296 2.097 -3.831 1.00 0.71 C ATOM 665 CG2 VAL A 45 -7.793 -0.244 -3.201 1.00 0.70 C ATOM 0 H VAL A 45 -5.696 1.159 -0.316 1.00 0.30 H new ATOM 0 HA VAL A 45 -5.454 -0.169 -2.958 1.00 0.27 H new ATOM 0 HB VAL A 45 -7.628 1.485 -1.836 1.00 0.40 H new ATOM 0 HG11 VAL A 45 -8.353 2.283 -4.024 1.00 0.71 H new ATOM 0 HG12 VAL A 45 -6.815 3.025 -3.522 1.00 0.71 H new ATOM 0 HG13 VAL A 45 -6.820 1.727 -4.739 1.00 0.71 H new ATOM 0 HG21 VAL A 45 -8.830 -0.056 -3.479 1.00 0.70 H new ATOM 0 HG22 VAL A 45 -7.247 -0.617 -4.067 1.00 0.70 H new ATOM 0 HG23 VAL A 45 -7.760 -0.987 -2.404 1.00 0.70 H new ATOM 675 N VAL A 46 -4.126 1.743 -3.879 1.00 0.26 N ATOM 676 CA VAL A 46 -3.264 2.765 -4.426 1.00 0.23 C ATOM 677 C VAL A 46 -3.872 3.126 -5.771 1.00 0.21 C ATOM 678 O VAL A 46 -4.258 2.229 -6.519 1.00 0.40 O ATOM 679 CB VAL A 46 -1.841 2.213 -4.559 1.00 0.34 C ATOM 680 CG1 VAL A 46 -0.947 3.184 -5.332 1.00 0.43 C ATOM 681 CG2 VAL A 46 -1.252 1.999 -3.163 1.00 0.38 C ATOM 0 H VAL A 46 -4.251 0.952 -4.511 1.00 0.26 H new ATOM 0 HA VAL A 46 -3.191 3.650 -3.794 1.00 0.23 H new ATOM 0 HB VAL A 46 -1.886 1.270 -5.104 1.00 0.34 H new ATOM 0 HG11 VAL A 46 0.057 2.768 -5.412 1.00 0.43 H new ATOM 0 HG12 VAL A 46 -1.356 3.339 -6.330 1.00 0.43 H new ATOM 0 HG13 VAL A 46 -0.904 4.137 -4.805 1.00 0.43 H new ATOM 0 HG21 VAL A 46 -0.239 1.606 -3.252 1.00 0.38 H new ATOM 0 HG22 VAL A 46 -1.227 2.949 -2.629 1.00 0.38 H new ATOM 0 HG23 VAL A 46 -1.869 1.289 -2.612 1.00 0.38 H new ATOM 691 N ASP A 47 -3.989 4.423 -6.042 1.00 0.25 N ATOM 692 CA ASP A 47 -4.457 4.985 -7.296 1.00 0.25 C ATOM 693 C ASP A 47 -3.214 5.565 -7.970 1.00 0.25 C ATOM 694 O ASP A 47 -2.594 6.437 -7.362 1.00 0.40 O ATOM 695 CB ASP A 47 -5.486 6.059 -6.938 1.00 0.51 C ATOM 696 CG ASP A 47 -6.268 6.566 -8.130 1.00 2.07 C ATOM 697 OD1 ASP A 47 -5.615 7.021 -9.090 1.00 3.66 O ATOM 698 OD2 ASP A 47 -7.516 6.547 -8.015 1.00 2.58 O ATOM 0 H ASP A 47 -3.748 5.140 -5.358 1.00 0.25 H new ATOM 0 HA ASP A 47 -4.932 4.272 -7.970 1.00 0.25 H new ATOM 0 HB2 ASP A 47 -6.181 5.654 -6.203 1.00 0.51 H new ATOM 0 HB3 ASP A 47 -4.975 6.898 -6.465 1.00 0.51 H new ATOM 703 N ALA A 48 -2.777 5.043 -9.124 1.00 0.28 N ATOM 704 CA ALA A 48 -1.528 5.474 -9.755 1.00 0.30 C ATOM 705 C ALA A 48 -1.574 5.318 -11.277 1.00 0.38 C ATOM 706 O ALA A 48 -1.976 4.269 -11.794 1.00 0.64 O ATOM 707 CB ALA A 48 -0.321 4.718 -9.170 1.00 0.35 C ATOM 0 H ALA A 48 -3.275 4.318 -9.640 1.00 0.28 H new ATOM 0 HA ALA A 48 -1.409 6.535 -9.536 1.00 0.30 H new ATOM 0 HB1 ALA A 48 0.593 5.059 -9.657 1.00 0.35 H new ATOM 0 HB2 ALA A 48 -0.255 4.911 -8.099 1.00 0.35 H new ATOM 0 HB3 ALA A 48 -0.445 3.648 -9.339 1.00 0.35 H new ATOM 713 N ASP A 49 -1.097 6.334 -12.000 1.00 0.36 N ATOM 714 CA ASP A 49 -1.097 6.348 -13.462 1.00 0.46 C ATOM 715 C ASP A 49 0.145 5.620 -13.985 1.00 0.44 C ATOM 716 O ASP A 49 0.945 6.173 -14.735 1.00 0.59 O ATOM 717 CB ASP A 49 -1.194 7.793 -13.987 1.00 0.63 C ATOM 718 CG ASP A 49 -2.607 8.357 -13.924 1.00 0.82 C ATOM 719 OD1 ASP A 49 -3.365 7.907 -13.039 1.00 1.53 O ATOM 720 OD2 ASP A 49 -2.916 9.214 -14.778 1.00 1.99 O ATOM 0 H ASP A 49 -0.698 7.175 -11.583 1.00 0.36 H new ATOM 0 HA ASP A 49 -1.973 5.817 -13.834 1.00 0.46 H new ATOM 0 HB2 ASP A 49 -0.528 8.430 -13.405 1.00 0.63 H new ATOM 0 HB3 ASP A 49 -0.843 7.823 -15.018 1.00 0.63 H new ATOM 725 N ASN A 50 0.281 4.351 -13.594 1.00 0.36 N ATOM 726 CA ASN A 50 1.326 3.408 -13.991 1.00 0.47 C ATOM 727 C ASN A 50 1.221 2.191 -13.082 1.00 0.60 C ATOM 728 O ASN A 50 0.744 2.336 -11.954 1.00 1.71 O ATOM 729 CB ASN A 50 2.752 3.993 -13.934 1.00 0.52 C ATOM 730 CG ASN A 50 3.165 4.683 -12.629 1.00 0.46 C ATOM 731 OD1 ASN A 50 4.154 5.407 -12.614 1.00 1.29 O ATOM 732 ND2 ASN A 50 2.467 4.473 -11.514 1.00 0.58 N ATOM 0 H ASN A 50 -0.383 3.927 -12.946 1.00 0.36 H new ATOM 0 HA ASN A 50 1.163 3.148 -15.037 1.00 0.47 H new ATOM 0 HB2 ASN A 50 3.458 3.186 -14.130 1.00 0.52 H new ATOM 0 HB3 ASN A 50 2.857 4.712 -14.746 1.00 0.52 H new ATOM 0 HD21 ASN A 50 2.755 4.916 -10.641 1.00 0.58 H new ATOM 0 HD22 ASN A 50 1.645 3.869 -11.533 1.00 0.58 H new ATOM 739 N ASP A 51 1.640 1.012 -13.547 1.00 0.81 N ATOM 740 CA ASP A 51 1.693 -0.177 -12.707 1.00 0.70 C ATOM 741 C ASP A 51 2.943 -0.080 -11.836 1.00 0.55 C ATOM 742 O ASP A 51 4.051 -0.052 -12.372 1.00 0.70 O ATOM 743 CB ASP A 51 1.719 -1.443 -13.574 1.00 0.89 C ATOM 744 CG ASP A 51 1.579 -2.708 -12.737 1.00 2.08 C ATOM 745 OD1 ASP A 51 1.651 -2.620 -11.487 1.00 3.15 O ATOM 746 OD2 ASP A 51 1.327 -3.777 -13.339 1.00 2.84 O ATOM 0 H ASP A 51 1.948 0.859 -14.507 1.00 0.81 H new ATOM 0 HA ASP A 51 0.807 -0.238 -12.074 1.00 0.70 H new ATOM 0 HB2 ASP A 51 0.911 -1.400 -14.304 1.00 0.89 H new ATOM 0 HB3 ASP A 51 2.653 -1.480 -14.134 1.00 0.89 H new ATOM 751 N ILE A 52 2.779 0.018 -10.514 1.00 0.35 N ATOM 752 CA ILE A 52 3.908 0.109 -9.588 1.00 0.27 C ATOM 753 C ILE A 52 3.671 -0.827 -8.401 1.00 0.24 C ATOM 754 O ILE A 52 4.194 -0.618 -7.305 1.00 0.26 O ATOM 755 CB ILE A 52 4.201 1.586 -9.211 1.00 0.35 C ATOM 756 CG1 ILE A 52 2.976 2.412 -8.789 1.00 0.31 C ATOM 757 CG2 ILE A 52 4.880 2.303 -10.388 1.00 0.56 C ATOM 758 CD1 ILE A 52 2.323 1.904 -7.505 1.00 0.40 C ATOM 0 H ILE A 52 1.866 0.036 -10.059 1.00 0.35 H new ATOM 0 HA ILE A 52 4.824 -0.236 -10.067 1.00 0.27 H new ATOM 0 HB ILE A 52 4.849 1.523 -8.337 1.00 0.35 H new ATOM 0 HG12 ILE A 52 3.276 3.451 -8.650 1.00 0.31 H new ATOM 0 HG13 ILE A 52 2.241 2.397 -9.594 1.00 0.31 H new ATOM 0 HG21 ILE A 52 5.082 3.339 -10.115 1.00 0.56 H new ATOM 0 HG22 ILE A 52 5.817 1.801 -10.628 1.00 0.56 H new ATOM 0 HG23 ILE A 52 4.223 2.278 -11.257 1.00 0.56 H new ATOM 0 HD11 ILE A 52 1.464 2.530 -7.261 1.00 0.40 H new ATOM 0 HD12 ILE A 52 1.993 0.875 -7.647 1.00 0.40 H new ATOM 0 HD13 ILE A 52 3.045 1.945 -6.689 1.00 0.40 H new ATOM 770 N ARG A 53 2.893 -1.894 -8.615 1.00 0.25 N ATOM 771 CA ARG A 53 2.443 -2.738 -7.515 1.00 0.30 C ATOM 772 C ARG A 53 3.604 -3.412 -6.825 1.00 0.26 C ATOM 773 O ARG A 53 3.702 -3.347 -5.606 1.00 0.29 O ATOM 774 CB ARG A 53 1.446 -3.787 -7.988 1.00 0.35 C ATOM 775 CG ARG A 53 0.240 -3.047 -8.543 1.00 0.42 C ATOM 776 CD ARG A 53 -0.933 -3.970 -8.869 1.00 0.47 C ATOM 777 NE ARG A 53 -0.577 -5.361 -9.190 1.00 0.72 N ATOM 778 CZ ARG A 53 -0.210 -5.753 -10.417 1.00 1.73 C ATOM 779 NH1 ARG A 53 0.267 -4.844 -11.268 1.00 2.83 N ATOM 780 NH2 ARG A 53 -0.339 -7.033 -10.779 1.00 2.21 N ATOM 0 H ARG A 53 2.566 -2.188 -9.535 1.00 0.25 H new ATOM 0 HA ARG A 53 1.945 -2.083 -6.800 1.00 0.30 H new ATOM 0 HB2 ARG A 53 1.892 -4.423 -8.753 1.00 0.35 H new ATOM 0 HB3 ARG A 53 1.152 -4.437 -7.164 1.00 0.35 H new ATOM 0 HG2 ARG A 53 -0.084 -2.299 -7.819 1.00 0.42 H new ATOM 0 HG3 ARG A 53 0.534 -2.511 -9.445 1.00 0.42 H new ATOM 0 HD2 ARG A 53 -1.615 -3.975 -8.019 1.00 0.47 H new ATOM 0 HD3 ARG A 53 -1.479 -3.549 -9.713 1.00 0.47 H new ATOM 0 HE ARG A 53 -0.611 -6.057 -8.445 1.00 0.72 H new ATOM 0 HH11 ARG A 53 0.347 -3.869 -10.980 1.00 2.83 H new ATOM 0 HH12 ARG A 53 0.552 -5.124 -12.207 1.00 2.83 H new ATOM 0 HH21 ARG A 53 -0.718 -7.714 -10.120 1.00 2.21 H new ATOM 0 HH22 ARG A 53 -0.059 -7.329 -11.714 1.00 2.21 H new ATOM 794 N ALA A 54 4.497 -4.013 -7.609 1.00 0.25 N ATOM 795 CA ALA A 54 5.725 -4.590 -7.091 1.00 0.27 C ATOM 796 C ALA A 54 6.527 -3.542 -6.321 1.00 0.24 C ATOM 797 O ALA A 54 7.270 -3.874 -5.404 1.00 0.27 O ATOM 798 CB ALA A 54 6.549 -5.154 -8.248 1.00 0.33 C ATOM 0 H ALA A 54 4.385 -4.111 -8.618 1.00 0.25 H new ATOM 0 HA ALA A 54 5.478 -5.397 -6.402 1.00 0.27 H new ATOM 0 HB1 ALA A 54 7.471 -5.587 -7.861 1.00 0.33 H new ATOM 0 HB2 ALA A 54 5.974 -5.924 -8.763 1.00 0.33 H new ATOM 0 HB3 ALA A 54 6.790 -4.353 -8.947 1.00 0.33 H new ATOM 804 N GLN A 55 6.395 -2.261 -6.686 1.00 0.23 N ATOM 805 CA GLN A 55 7.174 -1.230 -6.031 1.00 0.23 C ATOM 806 C GLN A 55 6.587 -0.958 -4.653 1.00 0.22 C ATOM 807 O GLN A 55 7.314 -0.913 -3.659 1.00 0.24 O ATOM 808 CB GLN A 55 7.318 -0.009 -6.954 1.00 0.26 C ATOM 809 CG GLN A 55 8.651 0.722 -6.723 1.00 0.48 C ATOM 810 CD GLN A 55 8.971 1.727 -7.829 1.00 1.26 C ATOM 811 OE1 GLN A 55 9.135 2.915 -7.576 1.00 2.79 O ATOM 812 NE2 GLN A 55 9.083 1.262 -9.070 1.00 0.86 N ATOM 0 H GLN A 55 5.767 -1.928 -7.417 1.00 0.23 H new ATOM 0 HA GLN A 55 8.199 -1.553 -5.849 1.00 0.23 H new ATOM 0 HB2 GLN A 55 7.253 -0.329 -7.994 1.00 0.26 H new ATOM 0 HB3 GLN A 55 6.490 0.679 -6.780 1.00 0.26 H new ATOM 0 HG2 GLN A 55 8.615 1.241 -5.765 1.00 0.48 H new ATOM 0 HG3 GLN A 55 9.456 -0.010 -6.659 1.00 0.48 H new ATOM 0 HE21 GLN A 55 8.942 0.269 -9.257 1.00 0.86 H new ATOM 0 HE22 GLN A 55 9.310 1.898 -9.834 1.00 0.86 H new ATOM 821 N VAL A 56 5.259 -0.846 -4.579 1.00 0.21 N ATOM 822 CA VAL A 56 4.606 -0.629 -3.303 1.00 0.20 C ATOM 823 C VAL A 56 4.763 -1.866 -2.412 1.00 0.21 C ATOM 824 O VAL A 56 5.126 -1.751 -1.245 1.00 0.26 O ATOM 825 CB VAL A 56 3.148 -0.251 -3.541 1.00 0.26 C ATOM 826 CG1 VAL A 56 2.398 -0.278 -2.204 1.00 0.39 C ATOM 827 CG2 VAL A 56 3.114 1.184 -4.077 1.00 0.45 C ATOM 0 H VAL A 56 4.629 -0.902 -5.380 1.00 0.21 H new ATOM 0 HA VAL A 56 5.077 0.198 -2.772 1.00 0.20 H new ATOM 0 HB VAL A 56 2.687 -0.946 -4.243 1.00 0.26 H new ATOM 0 HG11 VAL A 56 1.354 -0.009 -2.367 1.00 0.39 H new ATOM 0 HG12 VAL A 56 2.452 -1.279 -1.777 1.00 0.39 H new ATOM 0 HG13 VAL A 56 2.854 0.435 -1.517 1.00 0.39 H new ATOM 0 HG21 VAL A 56 2.081 1.481 -4.257 1.00 0.45 H new ATOM 0 HG22 VAL A 56 3.563 1.856 -3.346 1.00 0.45 H new ATOM 0 HG23 VAL A 56 3.674 1.237 -5.011 1.00 0.45 H new ATOM 837 N GLU A 57 4.479 -3.050 -2.960 1.00 0.20 N ATOM 838 CA GLU A 57 4.701 -4.325 -2.296 1.00 0.19 C ATOM 839 C GLU A 57 6.121 -4.410 -1.764 1.00 0.21 C ATOM 840 O GLU A 57 6.271 -4.509 -0.556 1.00 0.23 O ATOM 841 CB GLU A 57 4.308 -5.460 -3.235 1.00 0.29 C ATOM 842 CG GLU A 57 4.757 -6.874 -2.841 1.00 0.47 C ATOM 843 CD GLU A 57 6.128 -7.273 -3.373 1.00 1.57 C ATOM 844 OE1 GLU A 57 6.652 -6.549 -4.246 1.00 3.06 O ATOM 845 OE2 GLU A 57 6.619 -8.314 -2.887 1.00 2.47 O ATOM 0 H GLU A 57 4.081 -3.145 -3.895 1.00 0.20 H new ATOM 0 HA GLU A 57 4.063 -4.418 -1.417 1.00 0.19 H new ATOM 0 HB2 GLU A 57 3.222 -5.463 -3.328 1.00 0.29 H new ATOM 0 HB3 GLU A 57 4.712 -5.239 -4.223 1.00 0.29 H new ATOM 0 HG2 GLU A 57 4.768 -6.948 -1.754 1.00 0.47 H new ATOM 0 HG3 GLU A 57 4.019 -7.590 -3.202 1.00 0.47 H new ATOM 852 N SER A 58 7.150 -4.324 -2.609 1.00 0.23 N ATOM 853 CA SER A 58 8.535 -4.386 -2.158 1.00 0.29 C ATOM 854 C SER A 58 8.771 -3.435 -0.975 1.00 0.28 C ATOM 855 O SER A 58 9.314 -3.838 0.056 1.00 0.34 O ATOM 856 CB SER A 58 9.470 -4.094 -3.338 1.00 0.38 C ATOM 857 OG SER A 58 10.825 -4.242 -2.961 1.00 0.55 O ATOM 0 H SER A 58 7.045 -4.210 -3.617 1.00 0.23 H new ATOM 0 HA SER A 58 8.755 -5.390 -1.794 1.00 0.29 H new ATOM 0 HB2 SER A 58 9.243 -4.770 -4.162 1.00 0.38 H new ATOM 0 HB3 SER A 58 9.298 -3.080 -3.700 1.00 0.38 H new ATOM 0 HG SER A 58 11.401 -4.052 -3.731 1.00 0.55 H new ATOM 863 N ALA A 59 8.322 -2.182 -1.102 1.00 0.28 N ATOM 864 CA ALA A 59 8.439 -1.191 -0.044 1.00 0.31 C ATOM 865 C ALA A 59 7.776 -1.658 1.253 1.00 0.31 C ATOM 866 O ALA A 59 8.402 -1.630 2.308 1.00 0.41 O ATOM 867 CB ALA A 59 7.824 0.129 -0.501 1.00 0.32 C ATOM 0 H ALA A 59 7.867 -1.833 -1.946 1.00 0.28 H new ATOM 0 HA ALA A 59 9.500 -1.050 0.163 1.00 0.31 H new ATOM 0 HB1 ALA A 59 7.914 0.868 0.295 1.00 0.32 H new ATOM 0 HB2 ALA A 59 8.347 0.486 -1.388 1.00 0.32 H new ATOM 0 HB3 ALA A 59 6.771 -0.023 -0.737 1.00 0.32 H new ATOM 873 N LEU A 60 6.505 -2.061 1.195 1.00 0.23 N ATOM 874 CA LEU A 60 5.747 -2.495 2.362 1.00 0.26 C ATOM 875 C LEU A 60 6.381 -3.725 2.992 1.00 0.23 C ATOM 876 O LEU A 60 6.533 -3.811 4.210 1.00 0.29 O ATOM 877 CB LEU A 60 4.307 -2.799 1.957 1.00 0.27 C ATOM 878 CG LEU A 60 3.523 -1.532 1.854 1.00 0.47 C ATOM 879 CD1 LEU A 60 2.278 -1.698 0.985 1.00 0.93 C ATOM 880 CD2 LEU A 60 3.108 -1.122 3.245 1.00 1.19 C ATOM 0 H LEU A 60 5.971 -2.094 0.326 1.00 0.23 H new ATOM 0 HA LEU A 60 5.754 -1.692 3.099 1.00 0.26 H new ATOM 0 HB2 LEU A 60 4.293 -3.323 1.001 1.00 0.27 H new ATOM 0 HB3 LEU A 60 3.847 -3.461 2.690 1.00 0.27 H new ATOM 0 HG LEU A 60 4.150 -0.773 1.386 1.00 0.47 H new ATOM 0 HD11 LEU A 60 1.738 -0.752 0.938 1.00 0.93 H new ATOM 0 HD12 LEU A 60 2.573 -1.998 -0.021 1.00 0.93 H new ATOM 0 HD13 LEU A 60 1.632 -2.463 1.417 1.00 0.93 H new ATOM 0 HD21 LEU A 60 2.533 -0.197 3.195 1.00 1.19 H new ATOM 0 HD22 LEU A 60 2.495 -1.907 3.688 1.00 1.19 H new ATOM 0 HD23 LEU A 60 3.995 -0.965 3.858 1.00 1.19 H new ATOM 892 N GLN A 61 6.749 -4.683 2.145 1.00 0.20 N ATOM 893 CA GLN A 61 7.460 -5.864 2.601 1.00 0.29 C ATOM 894 C GLN A 61 8.681 -5.436 3.407 1.00 0.32 C ATOM 895 O GLN A 61 8.823 -5.816 4.568 1.00 0.35 O ATOM 896 CB GLN A 61 7.832 -6.775 1.424 1.00 0.38 C ATOM 897 CG GLN A 61 7.475 -8.240 1.703 1.00 0.53 C ATOM 898 CD GLN A 61 7.384 -8.986 0.383 1.00 1.09 C ATOM 899 OE1 GLN A 61 8.317 -9.670 -0.023 1.00 2.36 O ATOM 900 NE2 GLN A 61 6.265 -8.791 -0.305 1.00 0.81 N ATOM 0 H GLN A 61 6.565 -4.661 1.142 1.00 0.20 H new ATOM 0 HA GLN A 61 6.810 -6.451 3.250 1.00 0.29 H new ATOM 0 HB2 GLN A 61 7.313 -6.439 0.526 1.00 0.38 H new ATOM 0 HB3 GLN A 61 8.900 -6.693 1.224 1.00 0.38 H new ATOM 0 HG2 GLN A 61 8.231 -8.697 2.342 1.00 0.53 H new ATOM 0 HG3 GLN A 61 6.527 -8.302 2.237 1.00 0.53 H new ATOM 0 HE21 GLN A 61 5.522 -8.211 0.084 1.00 0.81 H new ATOM 0 HE22 GLN A 61 6.149 -9.221 -1.223 1.00 0.81 H new ATOM 909 N LYS A 62 9.527 -4.589 2.810 1.00 0.36 N ATOM 910 CA LYS A 62 10.726 -4.116 3.480 1.00 0.46 C ATOM 911 C LYS A 62 10.387 -3.377 4.780 1.00 0.48 C ATOM 912 O LYS A 62 11.069 -3.550 5.788 1.00 0.57 O ATOM 913 CB LYS A 62 11.542 -3.232 2.531 1.00 0.53 C ATOM 914 CG LYS A 62 12.935 -2.976 3.117 1.00 1.42 C ATOM 915 CD LYS A 62 13.719 -2.041 2.195 1.00 1.97 C ATOM 916 CE LYS A 62 15.146 -1.863 2.735 1.00 3.18 C ATOM 917 NZ LYS A 62 15.980 -1.034 1.841 1.00 4.27 N ATOM 0 H LYS A 62 9.397 -4.223 1.867 1.00 0.36 H new ATOM 0 HA LYS A 62 11.331 -4.980 3.754 1.00 0.46 H new ATOM 0 HB2 LYS A 62 11.631 -3.715 1.558 1.00 0.53 H new ATOM 0 HB3 LYS A 62 11.027 -2.285 2.370 1.00 0.53 H new ATOM 0 HG2 LYS A 62 12.847 -2.534 4.109 1.00 1.42 H new ATOM 0 HG3 LYS A 62 13.469 -3.919 3.234 1.00 1.42 H new ATOM 0 HD2 LYS A 62 13.750 -2.451 1.185 1.00 1.97 H new ATOM 0 HD3 LYS A 62 13.220 -1.074 2.131 1.00 1.97 H new ATOM 0 HE2 LYS A 62 15.105 -1.402 3.722 1.00 3.18 H new ATOM 0 HE3 LYS A 62 15.611 -2.841 2.859 1.00 3.18 H new ATOM 0 HZ1 LYS A 62 16.934 -0.940 2.244 1.00 4.27 H new ATOM 0 HZ2 LYS A 62 16.042 -1.486 0.906 1.00 4.27 H new ATOM 0 HZ3 LYS A 62 15.552 -0.091 1.742 1.00 4.27 H new ATOM 931 N ALA A 63 9.347 -2.538 4.749 1.00 0.44 N ATOM 932 CA ALA A 63 8.843 -1.811 5.910 1.00 0.49 C ATOM 933 C ALA A 63 8.515 -2.753 7.071 1.00 0.52 C ATOM 934 O ALA A 63 8.607 -2.342 8.227 1.00 0.53 O ATOM 935 CB ALA A 63 7.621 -0.971 5.529 1.00 0.48 C ATOM 0 H ALA A 63 8.823 -2.344 3.896 1.00 0.44 H new ATOM 0 HA ALA A 63 9.634 -1.142 6.249 1.00 0.49 H new ATOM 0 HB1 ALA A 63 7.259 -0.436 6.407 1.00 0.48 H new ATOM 0 HB2 ALA A 63 7.899 -0.254 4.756 1.00 0.48 H new ATOM 0 HB3 ALA A 63 6.834 -1.624 5.152 1.00 0.48 H new ATOM 941 N GLY A 64 8.149 -4.001 6.766 1.00 0.60 N ATOM 942 CA GLY A 64 8.084 -5.082 7.737 1.00 0.70 C ATOM 943 C GLY A 64 6.666 -5.615 7.873 1.00 0.75 C ATOM 944 O GLY A 64 6.171 -5.776 8.985 1.00 0.86 O ATOM 0 H GLY A 64 7.887 -4.287 5.823 1.00 0.60 H new ATOM 0 HA2 GLY A 64 8.751 -5.889 7.432 1.00 0.70 H new ATOM 0 HA3 GLY A 64 8.436 -4.726 8.705 1.00 0.70 H new ATOM 948 N TYR A 65 6.027 -5.910 6.740 1.00 0.74 N ATOM 949 CA TYR A 65 4.747 -6.598 6.687 1.00 0.89 C ATOM 950 C TYR A 65 4.842 -7.682 5.619 1.00 0.93 C ATOM 951 O TYR A 65 5.869 -7.815 4.958 1.00 1.46 O ATOM 952 CB TYR A 65 3.618 -5.598 6.380 1.00 0.92 C ATOM 953 CG TYR A 65 3.660 -4.350 7.240 1.00 0.96 C ATOM 954 CD1 TYR A 65 3.374 -4.440 8.616 1.00 2.29 C ATOM 955 CD2 TYR A 65 4.195 -3.157 6.716 1.00 1.61 C ATOM 956 CE1 TYR A 65 3.691 -3.371 9.472 1.00 2.42 C ATOM 957 CE2 TYR A 65 4.503 -2.087 7.572 1.00 1.70 C ATOM 958 CZ TYR A 65 4.291 -2.211 8.955 1.00 1.37 C ATOM 959 OH TYR A 65 4.664 -1.206 9.796 1.00 1.65 O ATOM 0 H TYR A 65 6.396 -5.671 5.820 1.00 0.74 H new ATOM 0 HA TYR A 65 4.514 -7.056 7.648 1.00 0.89 H new ATOM 0 HB2 TYR A 65 3.677 -5.308 5.331 1.00 0.92 H new ATOM 0 HB3 TYR A 65 2.657 -6.093 6.521 1.00 0.92 H new ATOM 0 HD1 TYR A 65 2.911 -5.331 9.014 1.00 2.29 H new ATOM 0 HD2 TYR A 65 4.369 -3.065 5.654 1.00 1.61 H new ATOM 0 HE1 TYR A 65 3.473 -3.442 10.527 1.00 2.42 H new ATOM 0 HE2 TYR A 65 4.903 -1.169 7.167 1.00 1.70 H new ATOM 0 HH TYR A 65 5.064 -0.477 9.277 1.00 1.65 H new ATOM 969 N SER A 66 3.751 -8.414 5.413 1.00 0.60 N ATOM 970 CA SER A 66 3.543 -9.245 4.250 1.00 0.58 C ATOM 971 C SER A 66 2.174 -8.831 3.739 1.00 0.46 C ATOM 972 O SER A 66 1.278 -8.563 4.547 1.00 0.67 O ATOM 973 CB SER A 66 3.580 -10.729 4.632 1.00 0.87 C ATOM 974 OG SER A 66 4.846 -11.050 5.174 1.00 2.23 O ATOM 0 H SER A 66 2.973 -8.441 6.072 1.00 0.60 H new ATOM 0 HA SER A 66 4.317 -9.118 3.493 1.00 0.58 H new ATOM 0 HB2 SER A 66 2.797 -10.947 5.358 1.00 0.87 H new ATOM 0 HB3 SER A 66 3.382 -11.345 3.755 1.00 0.87 H new ATOM 0 HG SER A 66 4.866 -11.999 5.419 1.00 2.23 H new ATOM 980 N LEU A 67 2.028 -8.753 2.419 1.00 0.34 N ATOM 981 CA LEU A 67 0.747 -8.553 1.783 1.00 0.37 C ATOM 982 C LEU A 67 0.545 -9.632 0.735 1.00 0.48 C ATOM 983 O LEU A 67 1.484 -10.343 0.381 1.00 0.45 O ATOM 984 CB LEU A 67 0.599 -7.122 1.225 1.00 0.33 C ATOM 985 CG LEU A 67 1.737 -6.557 0.372 1.00 0.35 C ATOM 986 CD1 LEU A 67 1.820 -7.296 -0.963 1.00 0.76 C ATOM 987 CD2 LEU A 67 1.441 -5.063 0.207 1.00 0.83 C ATOM 0 H LEU A 67 2.806 -8.828 1.764 1.00 0.34 H new ATOM 0 HA LEU A 67 -0.048 -8.647 2.522 1.00 0.37 H new ATOM 0 HB2 LEU A 67 -0.312 -7.090 0.628 1.00 0.33 H new ATOM 0 HB3 LEU A 67 0.450 -6.449 2.069 1.00 0.33 H new ATOM 0 HG LEU A 67 2.712 -6.692 0.840 1.00 0.35 H new ATOM 0 HD11 LEU A 67 2.634 -6.882 -1.558 1.00 0.76 H new ATOM 0 HD12 LEU A 67 2.005 -8.355 -0.782 1.00 0.76 H new ATOM 0 HD13 LEU A 67 0.880 -7.179 -1.503 1.00 0.76 H new ATOM 0 HD21 LEU A 67 2.223 -4.602 -0.396 1.00 0.83 H new ATOM 0 HD22 LEU A 67 0.478 -4.935 -0.288 1.00 0.83 H new ATOM 0 HD23 LEU A 67 1.411 -4.588 1.187 1.00 0.83 H new ATOM 999 N ARG A 68 -0.686 -9.737 0.247 1.00 0.82 N ATOM 1000 CA ARG A 68 -0.970 -10.350 -1.022 1.00 0.96 C ATOM 1001 C ARG A 68 -1.320 -9.181 -1.906 1.00 0.99 C ATOM 1002 O ARG A 68 -2.175 -8.362 -1.544 1.00 1.30 O ATOM 1003 CB ARG A 68 -2.133 -11.334 -0.927 1.00 1.24 C ATOM 1004 CG ARG A 68 -1.722 -12.518 -0.045 1.00 1.02 C ATOM 1005 CD ARG A 68 -2.478 -13.806 -0.418 1.00 1.68 C ATOM 1006 NE ARG A 68 -1.576 -14.969 -0.487 1.00 2.00 N ATOM 1007 CZ ARG A 68 -0.655 -15.177 -1.447 1.00 2.66 C ATOM 1008 NH1 ARG A 68 -0.484 -14.268 -2.414 1.00 3.45 N ATOM 1009 NH2 ARG A 68 0.091 -16.287 -1.430 1.00 3.48 N ATOM 0 H ARG A 68 -1.514 -9.393 0.734 1.00 0.82 H new ATOM 0 HA ARG A 68 -0.132 -10.936 -1.399 1.00 0.96 H new ATOM 0 HB2 ARG A 68 -3.009 -10.840 -0.508 1.00 1.24 H new ATOM 0 HB3 ARG A 68 -2.410 -11.685 -1.921 1.00 1.24 H new ATOM 0 HG2 ARG A 68 -0.649 -12.687 -0.141 1.00 1.02 H new ATOM 0 HG3 ARG A 68 -1.914 -12.275 1.000 1.00 1.02 H new ATOM 0 HD2 ARG A 68 -3.259 -13.995 0.318 1.00 1.68 H new ATOM 0 HD3 ARG A 68 -2.972 -13.672 -1.380 1.00 1.68 H new ATOM 0 HE ARG A 68 -1.655 -15.671 0.249 1.00 2.00 H new ATOM 0 HH11 ARG A 68 -1.051 -13.420 -2.423 1.00 3.45 H new ATOM 0 HH12 ARG A 68 0.213 -14.423 -3.142 1.00 3.45 H new ATOM 0 HH21 ARG A 68 -0.038 -16.977 -0.690 1.00 3.48 H new ATOM 0 HH22 ARG A 68 0.788 -16.444 -2.158 1.00 3.48 H new ATOM 1023 N ASP A 69 -0.619 -9.084 -3.026 1.00 0.87 N ATOM 1024 CA ASP A 69 -1.023 -8.220 -4.083 1.00 0.90 C ATOM 1025 C ASP A 69 -2.269 -8.811 -4.699 1.00 0.67 C ATOM 1026 O ASP A 69 -2.523 -10.016 -4.648 1.00 1.29 O ATOM 1027 CB ASP A 69 0.077 -8.096 -5.131 1.00 1.12 C ATOM 1028 CG ASP A 69 0.441 -9.448 -5.738 1.00 1.72 C ATOM 1029 OD1 ASP A 69 0.731 -10.364 -4.931 1.00 3.05 O ATOM 1030 OD2 ASP A 69 0.409 -9.534 -6.984 1.00 2.15 O ATOM 0 H ASP A 69 0.238 -9.606 -3.210 1.00 0.87 H new ATOM 0 HA ASP A 69 -1.220 -7.219 -3.698 1.00 0.90 H new ATOM 0 HB2 ASP A 69 -0.249 -7.420 -5.921 1.00 1.12 H new ATOM 0 HB3 ASP A 69 0.963 -7.652 -4.677 1.00 1.12 H new ATOM 1035 N GLU A 70 -3.067 -7.892 -5.206 1.00 0.50 N ATOM 1036 CA GLU A 70 -4.411 -8.135 -5.648 1.00 0.59 C ATOM 1037 C GLU A 70 -4.606 -7.649 -7.078 1.00 0.64 C ATOM 1038 O GLU A 70 -3.662 -7.191 -7.730 1.00 0.77 O ATOM 1039 CB GLU A 70 -5.337 -7.429 -4.664 1.00 0.69 C ATOM 1040 CG GLU A 70 -6.427 -8.321 -4.105 1.00 0.74 C ATOM 1041 CD GLU A 70 -7.760 -7.871 -4.654 1.00 1.72 C ATOM 1042 OE1 GLU A 70 -8.012 -8.201 -5.831 1.00 2.68 O ATOM 1043 OE2 GLU A 70 -8.425 -7.109 -3.912 1.00 2.64 O ATOM 0 H GLU A 70 -2.778 -6.921 -5.322 1.00 0.50 H new ATOM 0 HA GLU A 70 -4.636 -9.201 -5.664 1.00 0.59 H new ATOM 0 HB2 GLU A 70 -4.743 -7.035 -3.839 1.00 0.69 H new ATOM 0 HB3 GLU A 70 -5.798 -6.575 -5.161 1.00 0.69 H new ATOM 0 HG2 GLU A 70 -6.239 -9.360 -4.376 1.00 0.74 H new ATOM 0 HG3 GLU A 70 -6.432 -8.272 -3.016 1.00 0.74 H new ATOM 1050 N GLN A 71 -5.840 -7.763 -7.572 1.00 0.73 N ATOM 1051 CA GLN A 71 -6.168 -7.231 -8.881 1.00 0.83 C ATOM 1052 C GLN A 71 -6.129 -5.697 -8.848 1.00 0.89 C ATOM 1053 O GLN A 71 -5.937 -5.073 -7.800 1.00 1.05 O ATOM 1054 CB GLN A 71 -7.524 -7.786 -9.344 1.00 1.02 C ATOM 1055 CG GLN A 71 -8.694 -7.002 -8.743 1.00 2.09 C ATOM 1056 CD GLN A 71 -10.020 -7.733 -8.874 1.00 2.90 C ATOM 1057 OE1 GLN A 71 -10.447 -8.049 -9.980 1.00 3.49 O ATOM 1058 NE2 GLN A 71 -10.680 -7.968 -7.748 1.00 3.69 N ATOM 0 H GLN A 71 -6.615 -8.214 -7.087 1.00 0.73 H new ATOM 0 HA GLN A 71 -5.426 -7.550 -9.613 1.00 0.83 H new ATOM 0 HB2 GLN A 71 -7.581 -7.747 -10.432 1.00 1.02 H new ATOM 0 HB3 GLN A 71 -7.604 -8.835 -9.058 1.00 1.02 H new ATOM 0 HG2 GLN A 71 -8.493 -6.809 -7.689 1.00 2.09 H new ATOM 0 HG3 GLN A 71 -8.768 -6.033 -9.236 1.00 2.09 H new ATOM 0 HE21 GLN A 71 -10.280 -7.685 -6.854 1.00 3.69 H new ATOM 0 HE22 GLN A 71 -11.588 -8.432 -7.776 1.00 3.69 H new