USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 350 hydrogens (5 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 Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.076) USER MOD Single : A 13 HIS : no HD1:sc= -0.163 X(o=-0.16,f=0.016) USER MOD Single : A 17 SER OG : rot -35:sc= 1.11 USER MOD Single : A 18 ASN : amide:sc= -0.216 K(o=-0.22,f=-1.2!) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.189 X(o=-0.19,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.0138 K(o=-0.014,f=-1.1) USER MOD Single : A 35 HIS : no HE2:sc= -0.493 K(o=-0.49,f=-2.6!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= -0.0233 K(o=-0.023,f=-1.5!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 3.268 8.133 -2.563 1.00 4.22 C HETATM 2 O ACE A 1 2.273 7.455 -2.814 1.00 75.13 O HETATM 3 CH3 ACE A 1 3.962 8.937 -3.609 1.00 35.21 C HETATM 0 H1 ACE A 1 3.950 9.990 -3.326 1.00 35.21 H new HETATM 0 H2 ACE A 1 4.994 8.598 -3.704 1.00 35.21 H new HETATM 0 H3 ACE A 1 3.450 8.812 -4.563 1.00 35.21 H new ATOM 7 N SER A 2 3.806 8.207 -1.350 1.00 2.05 N ATOM 8 CA SER A 2 3.246 7.475 -0.219 1.00 41.43 C ATOM 9 C SER A 2 3.543 8.194 1.094 1.00 61.54 C ATOM 10 O SER A 2 4.230 9.215 1.115 1.00 23.10 O ATOM 11 CB SER A 2 3.810 6.054 -0.175 1.00 72.20 C ATOM 12 OG SER A 2 2.805 5.118 0.174 1.00 21.52 O ATOM 0 H SER A 2 4.629 8.766 -1.125 1.00 2.05 H new ATOM 0 HA SER A 2 2.165 7.425 -0.349 1.00 41.43 H new ATOM 0 HB2 SER A 2 4.230 5.796 -1.147 1.00 72.20 H new ATOM 0 HB3 SER A 2 4.624 6.005 0.548 1.00 72.20 H new ATOM 0 HG SER A 2 3.190 4.217 0.194 1.00 21.52 H new ATOM 18 N LYS A 3 3.020 7.652 2.188 1.00 31.13 N ATOM 19 CA LYS A 3 3.228 8.238 3.507 1.00 23.11 C ATOM 20 C LYS A 3 4.478 7.663 4.167 1.00 72.03 C ATOM 21 O LYS A 3 4.742 7.913 5.344 1.00 75.53 O ATOM 22 CB LYS A 3 2.008 7.989 4.397 1.00 64.10 C ATOM 23 CG LYS A 3 1.253 9.255 4.762 1.00 5.24 C ATOM 24 CD LYS A 3 1.212 9.465 6.267 1.00 41.33 C ATOM 25 CE LYS A 3 0.139 8.608 6.920 1.00 51.01 C ATOM 26 NZ LYS A 3 0.070 8.831 8.391 1.00 55.34 N ATOM 0 H LYS A 3 2.448 6.807 2.188 1.00 31.13 H new ATOM 0 HA LYS A 3 3.366 9.312 3.382 1.00 23.11 H new ATOM 0 HB2 LYS A 3 1.329 7.306 3.886 1.00 64.10 H new ATOM 0 HB3 LYS A 3 2.331 7.492 5.312 1.00 64.10 H new ATOM 0 HG2 LYS A 3 1.728 10.113 4.287 1.00 5.24 H new ATOM 0 HG3 LYS A 3 0.236 9.198 4.374 1.00 5.24 H new ATOM 0 HD2 LYS A 3 2.184 9.222 6.696 1.00 41.33 H new ATOM 0 HD3 LYS A 3 1.022 10.516 6.484 1.00 41.33 H new ATOM 0 HE2 LYS A 3 -0.829 8.834 6.473 1.00 51.01 H new ATOM 0 HE3 LYS A 3 0.344 7.556 6.721 1.00 51.01 H new ATOM 0 HZ1 LYS A 3 -0.673 8.229 8.799 1.00 55.34 H new ATOM 0 HZ2 LYS A 3 0.986 8.591 8.822 1.00 55.34 H new ATOM 0 HZ3 LYS A 3 -0.151 9.829 8.581 1.00 55.34 H new ATOM 40 N LEU A 4 5.244 6.894 3.402 1.00 64.15 N ATOM 41 CA LEU A 4 6.468 6.285 3.911 1.00 31.34 C ATOM 42 C LEU A 4 7.670 7.192 3.668 1.00 20.54 C ATOM 43 O LEU A 4 8.570 7.284 4.504 1.00 45.22 O ATOM 44 CB LEU A 4 6.698 4.925 3.249 1.00 2.05 C ATOM 45 CG LEU A 4 5.935 3.746 3.854 1.00 10.13 C ATOM 46 CD1 LEU A 4 4.445 3.876 3.576 1.00 24.53 C ATOM 47 CD2 LEU A 4 6.469 2.429 3.310 1.00 53.35 C ATOM 0 H LEU A 4 5.039 6.677 2.427 1.00 64.15 H new ATOM 0 HA LEU A 4 6.355 6.144 4.986 1.00 31.34 H new ATOM 0 HB2 LEU A 4 6.427 5.005 2.196 1.00 2.05 H new ATOM 0 HB3 LEU A 4 7.764 4.700 3.288 1.00 2.05 H new ATOM 0 HG LEU A 4 6.084 3.756 4.934 1.00 10.13 H new ATOM 0 HD11 LEU A 4 3.918 3.028 4.014 1.00 24.53 H new ATOM 0 HD12 LEU A 4 4.072 4.801 4.015 1.00 24.53 H new ATOM 0 HD13 LEU A 4 4.276 3.892 2.499 1.00 24.53 H new ATOM 0 HD21 LEU A 4 5.914 1.601 3.752 1.00 53.35 H new ATOM 0 HD22 LEU A 4 6.351 2.408 2.227 1.00 53.35 H new ATOM 0 HD23 LEU A 4 7.525 2.333 3.562 1.00 53.35 H new ATOM 59 N LEU A 5 7.677 7.861 2.521 1.00 63.52 N ATOM 60 CA LEU A 5 8.768 8.763 2.168 1.00 31.11 C ATOM 61 C LEU A 5 8.915 9.871 3.206 1.00 41.01 C ATOM 62 O LEU A 5 10.028 10.267 3.553 1.00 5.23 O ATOM 63 CB LEU A 5 8.525 9.372 0.786 1.00 64.00 C ATOM 64 CG LEU A 5 9.066 8.576 -0.402 1.00 42.25 C ATOM 65 CD1 LEU A 5 10.587 8.572 -0.395 1.00 10.43 C ATOM 66 CD2 LEU A 5 8.527 7.153 -0.381 1.00 44.20 C ATOM 0 H LEU A 5 6.940 7.796 1.819 1.00 63.52 H new ATOM 0 HA LEU A 5 9.692 8.186 2.146 1.00 31.11 H new ATOM 0 HB2 LEU A 5 7.451 9.502 0.652 1.00 64.00 H new ATOM 0 HB3 LEU A 5 8.972 10.366 0.765 1.00 64.00 H new ATOM 0 HG LEU A 5 8.729 9.057 -1.320 1.00 42.25 H new ATOM 0 HD11 LEU A 5 10.953 8.001 -1.248 1.00 10.43 H new ATOM 0 HD12 LEU A 5 10.954 9.596 -0.460 1.00 10.43 H new ATOM 0 HD13 LEU A 5 10.945 8.116 0.528 1.00 10.43 H new ATOM 0 HD21 LEU A 5 8.923 6.601 -1.234 1.00 44.20 H new ATOM 0 HD22 LEU A 5 8.833 6.662 0.543 1.00 44.20 H new ATOM 0 HD23 LEU A 5 7.439 7.175 -0.437 1.00 44.20 H new ATOM 78 N LEU A 6 7.785 10.366 3.699 1.00 4.13 N ATOM 79 CA LEU A 6 7.788 11.427 4.700 1.00 11.41 C ATOM 80 C LEU A 6 8.571 11.005 5.939 1.00 13.44 C ATOM 81 O LEU A 6 9.442 11.733 6.413 1.00 43.34 O ATOM 82 CB LEU A 6 6.354 11.793 5.088 1.00 21.44 C ATOM 83 CG LEU A 6 5.846 13.144 4.584 1.00 33.25 C ATOM 84 CD1 LEU A 6 4.341 13.102 4.371 1.00 74.11 C ATOM 85 CD2 LEU A 6 6.217 14.251 5.560 1.00 22.01 C ATOM 0 H LEU A 6 6.856 10.050 3.422 1.00 4.13 H new ATOM 0 HA LEU A 6 8.275 12.301 4.266 1.00 11.41 H new ATOM 0 HB2 LEU A 6 5.688 11.015 4.715 1.00 21.44 H new ATOM 0 HB3 LEU A 6 6.279 11.782 6.175 1.00 21.44 H new ATOM 0 HG LEU A 6 6.323 13.356 3.627 1.00 33.25 H new ATOM 0 HD11 LEU A 6 3.997 14.072 4.012 1.00 74.11 H new ATOM 0 HD12 LEU A 6 4.099 12.336 3.634 1.00 74.11 H new ATOM 0 HD13 LEU A 6 3.847 12.868 5.314 1.00 74.11 H new ATOM 0 HD21 LEU A 6 5.847 15.205 5.185 1.00 22.01 H new ATOM 0 HD22 LEU A 6 5.769 14.045 6.532 1.00 22.01 H new ATOM 0 HD23 LEU A 6 7.301 14.297 5.663 1.00 22.01 H new ATOM 97 N ASN A 7 8.254 9.824 6.459 1.00 64.42 N ATOM 98 CA ASN A 7 8.929 9.304 7.642 1.00 24.53 C ATOM 99 C ASN A 7 10.408 9.054 7.360 1.00 73.12 C ATOM 100 O ASN A 7 11.240 9.103 8.264 1.00 3.02 O ATOM 101 CB ASN A 7 8.262 8.008 8.108 1.00 72.12 C ATOM 102 CG ASN A 7 7.541 8.172 9.432 1.00 40.21 C ATOM 103 OD1 ASN A 7 8.119 8.641 10.412 1.00 5.41 O ATOM 104 ND2 ASN A 7 6.271 7.785 9.466 1.00 2.12 N ATOM 0 H ASN A 7 7.534 9.209 6.080 1.00 64.42 H new ATOM 0 HA ASN A 7 8.849 10.051 8.432 1.00 24.53 H new ATOM 0 HB2 ASN A 7 7.553 7.675 7.350 1.00 72.12 H new ATOM 0 HB3 ASN A 7 9.017 7.228 8.203 1.00 72.12 H new ATOM 0 HD21 ASN A 7 5.735 7.871 10.329 1.00 2.12 H new ATOM 0 HD22 ASN A 7 5.832 7.402 8.629 1.00 2.12 H new ATOM 111 N GLY A 8 10.727 8.786 6.097 1.00 54.41 N ATOM 112 CA GLY A 8 12.104 8.534 5.717 1.00 22.42 C ATOM 113 C GLY A 8 12.907 9.810 5.565 1.00 2.20 C ATOM 114 O GLY A 8 14.120 9.818 5.776 1.00 42.13 O ATOM 0 H GLY A 8 10.056 8.739 5.331 1.00 54.41 H new ATOM 0 HA2 GLY A 8 12.575 7.900 6.468 1.00 22.42 H new ATOM 0 HA3 GLY A 8 12.123 7.982 4.777 1.00 22.42 H new ATOM 118 N PHE A 9 12.230 10.893 5.196 1.00 23.33 N ATOM 119 CA PHE A 9 12.889 12.181 5.013 1.00 21.22 C ATOM 120 C PHE A 9 12.955 12.950 6.329 1.00 21.14 C ATOM 121 O PHE A 9 13.839 13.783 6.530 1.00 23.34 O ATOM 122 CB PHE A 9 12.150 13.010 3.961 1.00 1.41 C ATOM 123 CG PHE A 9 13.066 13.761 3.038 1.00 45.32 C ATOM 124 CD1 PHE A 9 13.895 14.760 3.524 1.00 52.02 C ATOM 125 CD2 PHE A 9 13.100 13.468 1.684 1.00 11.11 C ATOM 126 CE1 PHE A 9 14.738 15.453 2.676 1.00 23.11 C ATOM 127 CE2 PHE A 9 13.942 14.157 0.832 1.00 53.44 C ATOM 128 CZ PHE A 9 14.763 15.150 1.329 1.00 53.54 C ATOM 0 H PHE A 9 11.226 10.904 5.018 1.00 23.33 H new ATOM 0 HA PHE A 9 13.907 11.995 4.670 1.00 21.22 H new ATOM 0 HB2 PHE A 9 11.514 12.350 3.371 1.00 1.41 H new ATOM 0 HB3 PHE A 9 11.493 13.719 4.465 1.00 1.41 H new ATOM 0 HD1 PHE A 9 13.882 14.999 4.577 1.00 52.02 H new ATOM 0 HD2 PHE A 9 12.461 12.692 1.290 1.00 11.11 H new ATOM 0 HE1 PHE A 9 15.377 16.231 3.067 1.00 23.11 H new ATOM 0 HE2 PHE A 9 13.958 13.919 -0.221 1.00 53.44 H new ATOM 0 HZ PHE A 9 15.423 15.689 0.665 1.00 53.54 H new ATOM 138 N ASP A 10 12.013 12.665 7.222 1.00 63.02 N ATOM 139 CA ASP A 10 11.964 13.329 8.519 1.00 33.34 C ATOM 140 C ASP A 10 13.312 13.240 9.227 1.00 43.41 C ATOM 141 O ASP A 10 13.855 14.249 9.678 1.00 11.13 O ATOM 142 CB ASP A 10 10.874 12.706 9.393 1.00 14.32 C ATOM 143 CG ASP A 10 10.201 13.724 10.293 1.00 40.41 C ATOM 144 OD1 ASP A 10 9.850 14.815 9.796 1.00 63.22 O ATOM 145 OD2 ASP A 10 10.026 13.431 11.494 1.00 2.24 O ATOM 0 H ASP A 10 11.274 11.979 7.071 1.00 63.02 H new ATOM 0 HA ASP A 10 11.730 14.380 8.352 1.00 33.34 H new ATOM 0 HB2 ASP A 10 10.124 12.238 8.755 1.00 14.32 H new ATOM 0 HB3 ASP A 10 11.310 11.916 10.005 1.00 14.32 H new ATOM 150 N ASP A 11 13.847 12.028 9.321 1.00 71.02 N ATOM 151 CA ASP A 11 15.132 11.808 9.974 1.00 62.55 C ATOM 152 C ASP A 11 16.229 12.631 9.306 1.00 0.52 C ATOM 153 O ASP A 11 17.230 12.976 9.934 1.00 2.22 O ATOM 154 CB ASP A 11 15.499 10.323 9.937 1.00 12.14 C ATOM 155 CG ASP A 11 16.593 9.973 10.927 1.00 72.43 C ATOM 156 OD1 ASP A 11 16.521 10.443 12.081 1.00 42.10 O ATOM 157 OD2 ASP A 11 17.521 9.228 10.546 1.00 0.43 O ATOM 0 H ASP A 11 13.411 11.183 8.953 1.00 71.02 H new ATOM 0 HA ASP A 11 15.043 12.128 11.012 1.00 62.55 H new ATOM 0 HB2 ASP A 11 14.612 9.727 10.154 1.00 12.14 H new ATOM 0 HB3 ASP A 11 15.824 10.057 8.931 1.00 12.14 H new ATOM 162 N VAL A 12 16.034 12.943 8.029 1.00 52.12 N ATOM 163 CA VAL A 12 17.006 13.726 7.276 1.00 51.53 C ATOM 164 C VAL A 12 16.825 15.219 7.530 1.00 31.33 C ATOM 165 O VAL A 12 17.798 15.951 7.715 1.00 31.51 O ATOM 166 CB VAL A 12 16.893 13.457 5.763 1.00 0.44 C ATOM 167 CG1 VAL A 12 18.009 14.165 5.010 1.00 12.41 C ATOM 168 CG2 VAL A 12 16.916 11.962 5.486 1.00 64.05 C ATOM 0 H VAL A 12 15.211 12.665 7.494 1.00 52.12 H new ATOM 0 HA VAL A 12 17.994 13.419 7.620 1.00 51.53 H new ATOM 0 HB VAL A 12 15.941 13.854 5.410 1.00 0.44 H new ATOM 0 HG11 VAL A 12 17.913 13.963 3.943 1.00 12.41 H new ATOM 0 HG12 VAL A 12 17.941 15.239 5.184 1.00 12.41 H new ATOM 0 HG13 VAL A 12 18.974 13.801 5.363 1.00 12.41 H new ATOM 0 HG21 VAL A 12 16.835 11.790 4.413 1.00 64.05 H new ATOM 0 HG22 VAL A 12 17.851 11.538 5.852 1.00 64.05 H new ATOM 0 HG23 VAL A 12 16.078 11.485 5.994 1.00 64.05 H new ATOM 178 N HIS A 13 15.573 15.664 7.539 1.00 54.30 N ATOM 179 CA HIS A 13 15.263 17.070 7.772 1.00 1.52 C ATOM 180 C HIS A 13 15.863 17.547 9.091 1.00 3.34 C ATOM 181 O HIS A 13 16.136 18.735 9.268 1.00 62.23 O ATOM 182 CB HIS A 13 13.750 17.287 7.779 1.00 14.12 C ATOM 183 CG HIS A 13 13.262 18.144 6.652 1.00 51.01 C ATOM 184 ND1 HIS A 13 12.943 19.477 6.803 1.00 4.11 N ATOM 185 CD2 HIS A 13 13.040 17.851 5.349 1.00 4.30 C ATOM 186 CE1 HIS A 13 12.545 19.967 5.643 1.00 63.24 C ATOM 187 NE2 HIS A 13 12.595 19.001 4.743 1.00 24.44 N ATOM 0 H HIS A 13 14.757 15.072 7.388 1.00 54.30 H new ATOM 0 HA HIS A 13 15.702 17.652 6.961 1.00 1.52 H new ATOM 0 HB2 HIS A 13 13.252 16.319 7.730 1.00 14.12 H new ATOM 0 HB3 HIS A 13 13.462 17.746 8.725 1.00 14.12 H new ATOM 0 HD2 HIS A 13 13.186 16.892 4.874 1.00 4.30 H new ATOM 0 HE1 HIS A 13 12.232 20.984 5.461 1.00 63.24 H new ATOM 0 HE2 HIS A 13 12.344 19.094 3.759 1.00 24.44 H new ATOM 195 N PHE A 14 16.065 16.614 10.016 1.00 64.05 N ATOM 196 CA PHE A 14 16.632 16.939 11.319 1.00 15.25 C ATOM 197 C PHE A 14 18.156 16.898 11.276 1.00 43.30 C ATOM 198 O PHE A 14 18.828 17.754 11.853 1.00 25.03 O ATOM 199 CB PHE A 14 16.114 15.966 12.381 1.00 61.02 C ATOM 200 CG PHE A 14 16.364 16.426 13.789 1.00 61.14 C ATOM 201 CD1 PHE A 14 16.045 17.717 14.176 1.00 1.35 C ATOM 202 CD2 PHE A 14 16.917 15.567 14.724 1.00 25.22 C ATOM 203 CE1 PHE A 14 16.275 18.143 15.471 1.00 11.11 C ATOM 204 CE2 PHE A 14 17.149 15.987 16.021 1.00 62.15 C ATOM 205 CZ PHE A 14 16.826 17.277 16.395 1.00 64.45 C ATOM 0 H PHE A 14 15.844 15.627 9.887 1.00 64.05 H new ATOM 0 HA PHE A 14 16.321 17.951 11.580 1.00 15.25 H new ATOM 0 HB2 PHE A 14 15.043 15.822 12.239 1.00 61.02 H new ATOM 0 HB3 PHE A 14 16.588 14.995 12.235 1.00 61.02 H new ATOM 0 HD1 PHE A 14 15.612 18.398 13.458 1.00 1.35 H new ATOM 0 HD2 PHE A 14 17.170 14.557 14.437 1.00 25.22 H new ATOM 0 HE1 PHE A 14 16.024 19.153 15.760 1.00 11.11 H new ATOM 0 HE2 PHE A 14 17.582 15.308 16.740 1.00 62.15 H new ATOM 0 HZ PHE A 14 17.004 17.608 17.408 1.00 64.45 H new ATOM 215 N LEU A 15 18.696 15.898 10.588 1.00 13.02 N ATOM 216 CA LEU A 15 20.141 15.744 10.469 1.00 65.22 C ATOM 217 C LEU A 15 20.768 16.971 9.814 1.00 73.34 C ATOM 218 O LEU A 15 21.880 17.370 10.156 1.00 71.04 O ATOM 219 CB LEU A 15 20.475 14.491 9.656 1.00 1.43 C ATOM 220 CG LEU A 15 20.968 13.284 10.455 1.00 15.34 C ATOM 221 CD1 LEU A 15 22.236 13.631 11.219 1.00 1.20 C ATOM 222 CD2 LEU A 15 19.885 12.798 11.408 1.00 3.24 C ATOM 0 H LEU A 15 18.154 15.182 10.104 1.00 13.02 H new ATOM 0 HA LEU A 15 20.554 15.640 11.472 1.00 65.22 H new ATOM 0 HB2 LEU A 15 19.585 14.195 9.101 1.00 1.43 H new ATOM 0 HB3 LEU A 15 21.237 14.751 8.922 1.00 1.43 H new ATOM 0 HG LEU A 15 21.198 12.479 9.757 1.00 15.34 H new ATOM 0 HD11 LEU A 15 22.572 12.760 11.782 1.00 1.20 H new ATOM 0 HD12 LEU A 15 23.014 13.931 10.516 1.00 1.20 H new ATOM 0 HD13 LEU A 15 22.033 14.451 11.907 1.00 1.20 H new ATOM 0 HD21 LEU A 15 20.253 11.939 11.969 1.00 3.24 H new ATOM 0 HD22 LEU A 15 19.624 13.598 12.100 1.00 3.24 H new ATOM 0 HD23 LEU A 15 19.002 12.509 10.838 1.00 3.24 H new ATOM 234 N GLY A 16 20.044 17.566 8.870 1.00 12.25 N ATOM 235 CA GLY A 16 20.544 18.743 8.184 1.00 72.11 C ATOM 236 C GLY A 16 20.745 19.918 9.120 1.00 42.33 C ATOM 237 O GLY A 16 21.695 20.687 8.967 1.00 73.52 O ATOM 0 H GLY A 16 19.121 17.254 8.569 1.00 12.25 H new ATOM 0 HA2 GLY A 16 21.490 18.503 7.699 1.00 72.11 H new ATOM 0 HA3 GLY A 16 19.845 19.025 7.397 1.00 72.11 H new ATOM 241 N SER A 17 19.849 20.060 10.091 1.00 54.13 N ATOM 242 CA SER A 17 19.929 21.154 11.052 1.00 62.13 C ATOM 243 C SER A 17 20.933 20.834 12.156 1.00 53.34 C ATOM 244 O SER A 17 21.621 21.721 12.660 1.00 75.04 O ATOM 245 CB SER A 17 18.553 21.428 11.661 1.00 20.54 C ATOM 246 OG SER A 17 18.147 20.362 12.503 1.00 3.44 O ATOM 0 H SER A 17 19.059 19.431 10.233 1.00 54.13 H new ATOM 0 HA SER A 17 20.268 22.045 10.524 1.00 62.13 H new ATOM 0 HB2 SER A 17 18.583 22.356 12.232 1.00 20.54 H new ATOM 0 HB3 SER A 17 17.821 21.567 10.866 1.00 20.54 H new ATOM 0 HG SER A 17 18.465 19.513 12.132 1.00 3.44 H new ATOM 252 N ASN A 18 21.010 19.560 12.526 1.00 53.22 N ATOM 253 CA ASN A 18 21.928 19.122 13.570 1.00 2.05 C ATOM 254 C ASN A 18 23.370 19.148 13.073 1.00 62.32 C ATOM 255 O ASN A 18 24.284 19.530 13.804 1.00 60.40 O ATOM 256 CB ASN A 18 21.564 17.712 14.040 1.00 1.23 C ATOM 257 CG ASN A 18 21.260 17.658 15.525 1.00 52.01 C ATOM 258 OD1 ASN A 18 21.755 18.475 16.302 1.00 63.34 O ATOM 259 ND2 ASN A 18 20.441 16.692 15.926 1.00 2.41 N ATOM 0 H ASN A 18 20.448 18.813 12.118 1.00 53.22 H new ATOM 0 HA ASN A 18 21.839 19.812 14.409 1.00 2.05 H new ATOM 0 HB2 ASN A 18 20.697 17.358 13.481 1.00 1.23 H new ATOM 0 HB3 ASN A 18 22.387 17.033 13.815 1.00 1.23 H new ATOM 0 HD21 ASN A 18 20.199 16.605 16.913 1.00 2.41 H new ATOM 0 HD22 ASN A 18 20.054 16.037 15.247 1.00 2.41 H new ATOM 266 N VAL A 19 23.567 18.739 11.823 1.00 14.02 N ATOM 267 CA VAL A 19 24.897 18.717 11.226 1.00 33.44 C ATOM 268 C VAL A 19 25.459 20.126 11.084 1.00 51.52 C ATOM 269 O VAL A 19 26.674 20.320 11.047 1.00 54.31 O ATOM 270 CB VAL A 19 24.880 18.040 9.843 1.00 54.23 C ATOM 271 CG1 VAL A 19 24.461 19.032 8.768 1.00 5.43 C ATOM 272 CG2 VAL A 19 26.242 17.441 9.526 1.00 14.30 C ATOM 0 H VAL A 19 22.822 18.418 11.204 1.00 14.02 H new ATOM 0 HA VAL A 19 25.535 18.141 11.896 1.00 33.44 H new ATOM 0 HB VAL A 19 24.149 17.232 9.862 1.00 54.23 H new ATOM 0 HG11 VAL A 19 24.455 18.536 7.798 1.00 5.43 H new ATOM 0 HG12 VAL A 19 23.462 19.408 8.990 1.00 5.43 H new ATOM 0 HG13 VAL A 19 25.165 19.864 8.746 1.00 5.43 H new ATOM 0 HG21 VAL A 19 26.212 16.967 8.545 1.00 14.30 H new ATOM 0 HG22 VAL A 19 26.995 18.229 9.525 1.00 14.30 H new ATOM 0 HG23 VAL A 19 26.497 16.697 10.281 1.00 14.30 H new ATOM 282 N MET A 20 24.567 21.108 11.005 1.00 54.24 N ATOM 283 CA MET A 20 24.974 22.502 10.868 1.00 62.32 C ATOM 284 C MET A 20 25.274 23.117 12.231 1.00 32.21 C ATOM 285 O MET A 20 26.171 23.949 12.363 1.00 71.45 O ATOM 286 CB MET A 20 23.883 23.307 10.160 1.00 0.53 C ATOM 287 CG MET A 20 24.242 24.771 9.959 1.00 31.24 C ATOM 288 SD MET A 20 22.790 25.838 9.881 1.00 23.51 S ATOM 289 CE MET A 20 22.572 26.240 11.613 1.00 72.42 C ATOM 0 H MET A 20 23.558 20.964 11.033 1.00 54.24 H new ATOM 0 HA MET A 20 25.884 22.532 10.268 1.00 62.32 H new ATOM 0 HB2 MET A 20 23.681 22.854 9.189 1.00 0.53 H new ATOM 0 HB3 MET A 20 22.962 23.243 10.739 1.00 0.53 H new ATOM 0 HG2 MET A 20 24.885 25.099 10.776 1.00 31.24 H new ATOM 0 HG3 MET A 20 24.816 24.877 9.039 1.00 31.24 H new ATOM 0 HE1 MET A 20 21.709 26.896 11.728 1.00 72.42 H new ATOM 0 HE2 MET A 20 22.410 25.324 12.181 1.00 72.42 H new ATOM 0 HE3 MET A 20 23.464 26.744 11.984 1.00 72.42 H new ATOM 299 N GLU A 21 24.516 22.702 13.242 1.00 45.10 N ATOM 300 CA GLU A 21 24.702 23.214 14.595 1.00 54.44 C ATOM 301 C GLU A 21 26.019 22.723 15.187 1.00 62.10 C ATOM 302 O GLU A 21 26.659 23.425 15.969 1.00 22.53 O ATOM 303 CB GLU A 21 23.536 22.787 15.490 1.00 65.14 C ATOM 304 CG GLU A 21 23.776 23.048 16.967 1.00 3.01 C ATOM 305 CD GLU A 21 22.619 23.773 17.627 1.00 44.34 C ATOM 306 OE1 GLU A 21 21.593 23.119 17.909 1.00 44.44 O ATOM 307 OE2 GLU A 21 22.740 24.994 17.860 1.00 34.05 O ATOM 0 H GLU A 21 23.769 22.014 13.150 1.00 45.10 H new ATOM 0 HA GLU A 21 24.731 24.302 14.543 1.00 54.44 H new ATOM 0 HB2 GLU A 21 22.636 23.317 15.178 1.00 65.14 H new ATOM 0 HB3 GLU A 21 23.347 21.724 15.344 1.00 65.14 H new ATOM 0 HG2 GLU A 21 23.944 22.099 17.477 1.00 3.01 H new ATOM 0 HG3 GLU A 21 24.685 23.639 17.085 1.00 3.01 H new ATOM 314 N GLU A 22 26.417 21.512 14.808 1.00 52.33 N ATOM 315 CA GLU A 22 27.657 20.927 15.303 1.00 61.54 C ATOM 316 C GLU A 22 28.864 21.512 14.574 1.00 33.24 C ATOM 317 O GLU A 22 29.931 21.685 15.162 1.00 62.13 O ATOM 318 CB GLU A 22 27.633 19.406 15.132 1.00 53.22 C ATOM 319 CG GLU A 22 27.676 18.956 13.681 1.00 33.23 C ATOM 320 CD GLU A 22 27.640 17.447 13.538 1.00 61.33 C ATOM 321 OE1 GLU A 22 26.594 16.844 13.856 1.00 11.35 O ATOM 322 OE2 GLU A 22 28.659 16.868 13.106 1.00 44.31 O ATOM 0 H GLU A 22 25.899 20.918 14.161 1.00 52.33 H new ATOM 0 HA GLU A 22 27.743 21.166 16.363 1.00 61.54 H new ATOM 0 HB2 GLU A 22 28.482 18.976 15.662 1.00 53.22 H new ATOM 0 HB3 GLU A 22 26.731 19.010 15.600 1.00 53.22 H new ATOM 0 HG2 GLU A 22 26.831 19.388 13.145 1.00 33.23 H new ATOM 0 HG3 GLU A 22 28.582 19.340 13.212 1.00 33.23 H new ATOM 329 N GLN A 23 28.685 21.813 13.292 1.00 13.44 N ATOM 330 CA GLN A 23 29.759 22.378 12.484 1.00 73.22 C ATOM 331 C GLN A 23 29.862 23.885 12.692 1.00 42.24 C ATOM 332 O GLN A 23 30.911 24.484 12.454 1.00 63.12 O ATOM 333 CB GLN A 23 29.527 22.070 11.003 1.00 31.15 C ATOM 334 CG GLN A 23 30.645 21.260 10.368 1.00 23.52 C ATOM 335 CD GLN A 23 30.278 20.735 8.994 1.00 30.02 C ATOM 336 OE1 GLN A 23 30.523 19.571 8.675 1.00 11.14 O ATOM 337 NE2 GLN A 23 29.686 21.593 8.171 1.00 5.03 N ATOM 0 H GLN A 23 27.807 21.675 12.791 1.00 13.44 H new ATOM 0 HA GLN A 23 30.697 21.921 12.801 1.00 73.22 H new ATOM 0 HB2 GLN A 23 28.589 21.525 10.896 1.00 31.15 H new ATOM 0 HB3 GLN A 23 29.415 23.008 10.459 1.00 31.15 H new ATOM 0 HG2 GLN A 23 31.538 21.880 10.289 1.00 23.52 H new ATOM 0 HG3 GLN A 23 30.895 20.422 11.018 1.00 23.52 H new ATOM 0 HE21 GLN A 23 29.502 22.549 8.477 1.00 5.03 H new ATOM 0 HE22 GLN A 23 29.415 21.296 7.233 1.00 5.03 H new ATOM 346 N ASP A 24 28.768 24.492 13.136 1.00 15.42 N ATOM 347 CA ASP A 24 28.735 25.930 13.377 1.00 41.42 C ATOM 348 C ASP A 24 29.384 26.272 14.714 1.00 3.33 C ATOM 349 O ASP A 24 29.887 27.380 14.908 1.00 54.24 O ATOM 350 CB ASP A 24 27.294 26.441 13.350 1.00 13.21 C ATOM 351 CG ASP A 24 27.212 27.950 13.474 1.00 33.12 C ATOM 352 OD1 ASP A 24 27.757 28.649 12.594 1.00 71.51 O ATOM 353 OD2 ASP A 24 26.602 28.432 14.451 1.00 13.11 O ATOM 0 H ASP A 24 27.891 24.011 13.337 1.00 15.42 H new ATOM 0 HA ASP A 24 29.300 26.419 12.584 1.00 41.42 H new ATOM 0 HB2 ASP A 24 26.819 26.129 12.420 1.00 13.21 H new ATOM 0 HB3 ASP A 24 26.733 25.982 14.164 1.00 13.21 H new ATOM 358 N LEU A 25 29.370 25.315 15.635 1.00 34.20 N ATOM 359 CA LEU A 25 29.956 25.514 16.956 1.00 41.32 C ATOM 360 C LEU A 25 31.456 25.236 16.933 1.00 13.34 C ATOM 361 O LEU A 25 32.222 25.853 17.674 1.00 64.44 O ATOM 362 CB LEU A 25 29.273 24.608 17.981 1.00 20.40 C ATOM 363 CG LEU A 25 28.498 25.316 19.093 1.00 62.02 C ATOM 364 CD1 LEU A 25 27.321 26.086 18.516 1.00 75.14 C ATOM 365 CD2 LEU A 25 28.023 24.313 20.134 1.00 4.33 C ATOM 0 H LEU A 25 28.959 24.393 15.491 1.00 34.20 H new ATOM 0 HA LEU A 25 29.802 26.555 17.242 1.00 41.32 H new ATOM 0 HB2 LEU A 25 28.587 23.947 17.452 1.00 20.40 H new ATOM 0 HB3 LEU A 25 30.033 23.976 18.441 1.00 20.40 H new ATOM 0 HG LEU A 25 29.166 26.026 19.580 1.00 62.02 H new ATOM 0 HD11 LEU A 25 26.781 26.583 19.322 1.00 75.14 H new ATOM 0 HD12 LEU A 25 27.685 26.832 17.809 1.00 75.14 H new ATOM 0 HD13 LEU A 25 26.651 25.396 18.003 1.00 75.14 H new ATOM 0 HD21 LEU A 25 27.473 24.835 20.918 1.00 4.33 H new ATOM 0 HD22 LEU A 25 27.371 23.579 19.661 1.00 4.33 H new ATOM 0 HD23 LEU A 25 28.884 23.806 20.570 1.00 4.33 H new ATOM 377 N ARG A 26 31.867 24.306 16.078 1.00 41.10 N ATOM 378 CA ARG A 26 33.275 23.947 15.958 1.00 1.33 C ATOM 379 C ARG A 26 34.009 24.924 15.045 1.00 43.34 C ATOM 380 O ARG A 26 35.214 25.136 15.185 1.00 30.43 O ATOM 381 CB ARG A 26 33.416 22.523 15.418 1.00 23.02 C ATOM 382 CG ARG A 26 32.951 22.368 13.979 1.00 2.35 C ATOM 383 CD ARG A 26 34.124 22.158 13.034 1.00 11.34 C ATOM 384 NE ARG A 26 34.044 23.026 11.862 1.00 4.04 N ATOM 385 CZ ARG A 26 34.784 22.858 10.772 1.00 24.10 C ATOM 386 NH1 ARG A 26 35.654 21.859 10.704 1.00 0.55 N ATOM 387 NH2 ARG A 26 34.655 23.689 9.746 1.00 13.41 N ATOM 0 H ARG A 26 31.245 23.787 15.458 1.00 41.10 H new ATOM 0 HA ARG A 26 33.723 23.998 16.950 1.00 1.33 H new ATOM 0 HB2 ARG A 26 34.460 22.219 15.488 1.00 23.02 H new ATOM 0 HB3 ARG A 26 32.843 21.845 16.051 1.00 23.02 H new ATOM 0 HG2 ARG A 26 32.267 21.522 13.906 1.00 2.35 H new ATOM 0 HG3 ARG A 26 32.394 23.255 13.678 1.00 2.35 H new ATOM 0 HD2 ARG A 26 35.056 22.351 13.565 1.00 11.34 H new ATOM 0 HD3 ARG A 26 34.149 21.117 12.713 1.00 11.34 H new ATOM 0 HE ARG A 26 33.384 23.803 11.882 1.00 4.04 H new ATOM 0 HH11 ARG A 26 35.756 21.217 11.490 1.00 0.55 H new ATOM 0 HH12 ARG A 26 36.221 21.733 9.866 1.00 0.55 H new ATOM 0 HH21 ARG A 26 33.987 24.458 9.794 1.00 13.41 H new ATOM 0 HH22 ARG A 26 35.224 23.559 8.910 1.00 13.41 H new ATOM 401 N ASP A 27 33.276 25.516 14.109 1.00 55.31 N ATOM 402 CA ASP A 27 33.856 26.471 13.172 1.00 3.42 C ATOM 403 C ASP A 27 34.363 27.711 13.904 1.00 72.52 C ATOM 404 O ASP A 27 35.448 28.215 13.612 1.00 14.23 O ATOM 405 CB ASP A 27 32.826 26.873 12.116 1.00 51.12 C ATOM 406 CG ASP A 27 33.275 28.065 11.293 1.00 32.20 C ATOM 407 OD1 ASP A 27 33.053 29.210 11.738 1.00 32.03 O ATOM 408 OD2 ASP A 27 33.847 27.852 10.203 1.00 2.24 O ATOM 0 H ASP A 27 32.278 25.351 13.979 1.00 55.31 H new ATOM 0 HA ASP A 27 34.701 25.991 12.679 1.00 3.42 H new ATOM 0 HB2 ASP A 27 32.640 26.027 11.454 1.00 51.12 H new ATOM 0 HB3 ASP A 27 31.881 27.108 12.606 1.00 51.12 H new ATOM 413 N ILE A 28 33.570 28.196 14.853 1.00 23.14 N ATOM 414 CA ILE A 28 33.939 29.376 15.626 1.00 33.31 C ATOM 415 C ILE A 28 35.299 29.194 16.291 1.00 11.43 C ATOM 416 O ILE A 28 36.001 30.166 16.568 1.00 15.25 O ATOM 417 CB ILE A 28 32.889 29.691 16.708 1.00 73.23 C ATOM 418 CG1 ILE A 28 31.511 29.883 16.071 1.00 13.21 C ATOM 419 CG2 ILE A 28 33.293 30.929 17.493 1.00 12.34 C ATOM 420 CD1 ILE A 28 30.373 29.835 17.067 1.00 40.52 C ATOM 0 H ILE A 28 32.669 27.791 15.105 1.00 23.14 H new ATOM 0 HA ILE A 28 33.988 30.210 14.926 1.00 33.31 H new ATOM 0 HB ILE A 28 32.835 28.849 17.398 1.00 73.23 H new ATOM 0 HG12 ILE A 28 31.490 30.842 15.553 1.00 13.21 H new ATOM 0 HG13 ILE A 28 31.357 29.110 15.318 1.00 13.21 H new ATOM 0 HG21 ILE A 28 32.541 31.139 18.254 1.00 12.34 H new ATOM 0 HG22 ILE A 28 34.257 30.757 17.973 1.00 12.34 H new ATOM 0 HG23 ILE A 28 33.371 31.780 16.816 1.00 12.34 H new ATOM 0 HD11 ILE A 28 29.427 29.978 16.545 1.00 40.52 H new ATOM 0 HD12 ILE A 28 30.368 28.867 17.568 1.00 40.52 H new ATOM 0 HD13 ILE A 28 30.503 30.625 17.806 1.00 40.52 H new ATOM 432 N GLY A 29 35.666 27.942 16.544 1.00 61.44 N ATOM 433 CA GLY A 29 36.942 27.655 17.173 1.00 41.02 C ATOM 434 C GLY A 29 38.081 27.597 16.174 1.00 11.21 C ATOM 435 O GLY A 29 39.237 27.835 16.526 1.00 34.04 O ATOM 0 H GLY A 29 35.102 27.121 16.325 1.00 61.44 H new ATOM 0 HA2 GLY A 29 37.156 28.420 17.919 1.00 41.02 H new ATOM 0 HA3 GLY A 29 36.877 26.704 17.701 1.00 41.02 H new ATOM 439 N ILE A 30 37.755 27.279 14.926 1.00 45.12 N ATOM 440 CA ILE A 30 38.761 27.190 13.874 1.00 55.21 C ATOM 441 C ILE A 30 38.882 28.508 13.116 1.00 14.25 C ATOM 442 O ILE A 30 39.831 28.717 12.361 1.00 31.11 O ATOM 443 CB ILE A 30 38.432 26.065 12.875 1.00 53.23 C ATOM 444 CG1 ILE A 30 38.130 24.764 13.620 1.00 33.41 C ATOM 445 CG2 ILE A 30 39.583 25.869 11.900 1.00 24.02 C ATOM 446 CD1 ILE A 30 37.682 23.638 12.714 1.00 52.32 C ATOM 0 H ILE A 30 36.803 27.079 14.618 1.00 45.12 H new ATOM 0 HA ILE A 30 39.709 26.966 14.362 1.00 55.21 H new ATOM 0 HB ILE A 30 37.546 26.351 12.308 1.00 53.23 H new ATOM 0 HG12 ILE A 30 39.022 24.450 14.162 1.00 33.41 H new ATOM 0 HG13 ILE A 30 37.355 24.952 14.363 1.00 33.41 H new ATOM 0 HG21 ILE A 30 39.335 25.071 11.200 1.00 24.02 H new ATOM 0 HG22 ILE A 30 39.755 26.794 11.349 1.00 24.02 H new ATOM 0 HG23 ILE A 30 40.485 25.602 12.451 1.00 24.02 H new ATOM 0 HD11 ILE A 30 37.486 22.747 13.311 1.00 52.32 H new ATOM 0 HD12 ILE A 30 36.772 23.932 12.191 1.00 52.32 H new ATOM 0 HD13 ILE A 30 38.465 23.422 11.987 1.00 52.32 H new ATOM 458 N SER A 31 37.914 29.395 13.325 1.00 3.54 N ATOM 459 CA SER A 31 37.911 30.693 12.661 1.00 40.52 C ATOM 460 C SER A 31 38.202 31.814 13.655 1.00 31.51 C ATOM 461 O SER A 31 38.246 32.988 13.289 1.00 61.05 O ATOM 462 CB SER A 31 36.563 30.938 11.980 1.00 42.03 C ATOM 463 OG SER A 31 36.706 30.994 10.571 1.00 63.20 O ATOM 0 H SER A 31 37.122 29.238 13.949 1.00 3.54 H new ATOM 0 HA SER A 31 38.697 30.688 11.906 1.00 40.52 H new ATOM 0 HB2 SER A 31 35.867 30.142 12.247 1.00 42.03 H new ATOM 0 HB3 SER A 31 36.133 31.872 12.342 1.00 42.03 H new ATOM 0 HG SER A 31 35.830 31.150 10.159 1.00 63.20 H new ATOM 469 N ASP A 32 38.399 31.441 14.915 1.00 44.02 N ATOM 470 CA ASP A 32 38.687 32.413 15.963 1.00 22.24 C ATOM 471 C ASP A 32 39.825 33.340 15.548 1.00 61.14 C ATOM 472 O ASP A 32 40.660 33.001 14.708 1.00 32.35 O ATOM 473 CB ASP A 32 39.046 31.697 17.267 1.00 51.52 C ATOM 474 CG ASP A 32 38.023 31.938 18.360 1.00 43.42 C ATOM 475 OD1 ASP A 32 36.838 32.148 18.028 1.00 54.43 O ATOM 476 OD2 ASP A 32 38.408 31.916 19.547 1.00 4.23 O ATOM 0 H ASP A 32 38.365 30.473 15.235 1.00 44.02 H new ATOM 0 HA ASP A 32 37.792 33.015 16.122 1.00 22.24 H new ATOM 0 HB2 ASP A 32 39.128 30.626 17.080 1.00 51.52 H new ATOM 0 HB3 ASP A 32 40.024 32.037 17.607 1.00 51.52 H new ATOM 481 N PRO A 33 39.861 34.539 16.147 1.00 55.43 N ATOM 482 CA PRO A 33 40.891 35.540 15.854 1.00 12.30 C ATOM 483 C PRO A 33 42.263 35.130 16.377 1.00 61.43 C ATOM 484 O PRO A 33 43.263 35.229 15.666 1.00 53.51 O ATOM 485 CB PRO A 33 40.391 36.788 16.586 1.00 2.23 C ATOM 486 CG PRO A 33 39.536 36.264 17.688 1.00 3.01 C ATOM 487 CD PRO A 33 38.898 35.011 17.156 1.00 31.34 C ATOM 0 HA PRO A 33 41.027 35.683 14.782 1.00 12.30 H new ATOM 0 HB2 PRO A 33 41.221 37.378 16.975 1.00 2.23 H new ATOM 0 HB3 PRO A 33 39.824 37.437 15.919 1.00 2.23 H new ATOM 0 HG2 PRO A 33 40.131 36.052 18.577 1.00 3.01 H new ATOM 0 HG3 PRO A 33 38.780 36.994 17.977 1.00 3.01 H new ATOM 0 HD2 PRO A 33 38.746 34.272 17.943 1.00 31.34 H new ATOM 0 HD3 PRO A 33 37.922 35.213 16.716 1.00 31.34 H new ATOM 495 N GLN A 34 42.303 34.667 17.622 1.00 11.53 N ATOM 496 CA GLN A 34 43.554 34.242 18.239 1.00 13.01 C ATOM 497 C GLN A 34 44.273 33.222 17.363 1.00 22.21 C ATOM 498 O GLN A 34 45.499 33.108 17.403 1.00 12.30 O ATOM 499 CB GLN A 34 43.288 33.647 19.623 1.00 72.52 C ATOM 500 CG GLN A 34 42.885 34.680 20.663 1.00 64.23 C ATOM 501 CD GLN A 34 42.224 34.059 21.877 1.00 32.50 C ATOM 502 OE1 GLN A 34 42.175 32.836 22.014 1.00 34.21 O ATOM 503 NE2 GLN A 34 41.711 34.900 22.767 1.00 34.31 N ATOM 0 H GLN A 34 41.484 34.577 18.223 1.00 11.53 H new ATOM 0 HA GLN A 34 44.194 35.118 18.345 1.00 13.01 H new ATOM 0 HB2 GLN A 34 42.500 32.899 19.542 1.00 72.52 H new ATOM 0 HB3 GLN A 34 44.184 33.130 19.965 1.00 72.52 H new ATOM 0 HG2 GLN A 34 43.768 35.235 20.979 1.00 64.23 H new ATOM 0 HG3 GLN A 34 42.202 35.399 20.210 1.00 64.23 H new ATOM 0 HE21 GLN A 34 41.774 35.906 22.613 1.00 34.31 H new ATOM 0 HE22 GLN A 34 41.254 34.540 23.605 1.00 34.31 H new ATOM 512 N HIS A 35 43.504 32.481 16.572 1.00 34.54 N ATOM 513 CA HIS A 35 44.068 31.469 15.686 1.00 40.11 C ATOM 514 C HIS A 35 45.187 32.058 14.832 1.00 1.24 C ATOM 515 O HIS A 35 46.179 31.388 14.544 1.00 52.32 O ATOM 516 CB HIS A 35 42.979 30.884 14.786 1.00 31.13 C ATOM 517 CG HIS A 35 43.065 29.397 14.631 1.00 65.22 C ATOM 518 ND1 HIS A 35 42.031 28.630 14.138 1.00 52.23 N ATOM 519 CD2 HIS A 35 44.073 28.535 14.905 1.00 13.20 C ATOM 520 CE1 HIS A 35 42.397 27.361 14.117 1.00 42.10 C ATOM 521 NE2 HIS A 35 43.632 27.276 14.577 1.00 3.52 N ATOM 0 H HIS A 35 42.488 32.562 16.526 1.00 34.54 H new ATOM 0 HA HIS A 35 44.485 30.673 16.303 1.00 40.11 H new ATOM 0 HB2 HIS A 35 42.003 31.142 15.196 1.00 31.13 H new ATOM 0 HB3 HIS A 35 43.044 31.348 13.802 1.00 31.13 H new ATOM 0 HD1 HIS A 35 41.124 28.987 13.836 1.00 52.23 H new ATOM 0 HD2 HIS A 35 45.043 28.790 15.306 1.00 13.20 H new ATOM 0 HE1 HIS A 35 41.790 26.534 13.781 1.00 42.10 H new ATOM 529 N ARG A 36 45.020 33.314 14.431 1.00 3.24 N ATOM 530 CA ARG A 36 46.015 33.992 13.609 1.00 4.35 C ATOM 531 C ARG A 36 47.322 34.174 14.377 1.00 71.35 C ATOM 532 O ARG A 36 48.408 34.028 13.815 1.00 30.34 O ATOM 533 CB ARG A 36 45.488 35.353 13.151 1.00 54.01 C ATOM 534 CG ARG A 36 44.513 35.268 11.988 1.00 34.31 C ATOM 535 CD ARG A 36 44.528 36.539 11.154 1.00 15.32 C ATOM 536 NE ARG A 36 43.192 37.110 11.003 1.00 51.31 N ATOM 537 CZ ARG A 36 42.916 38.133 10.202 1.00 45.42 C ATOM 538 NH1 ARG A 36 43.879 38.695 9.483 1.00 71.40 N ATOM 539 NH2 ARG A 36 41.676 38.597 10.118 1.00 30.11 N ATOM 0 H ARG A 36 44.205 33.883 14.662 1.00 3.24 H new ATOM 0 HA ARG A 36 46.210 33.372 12.734 1.00 4.35 H new ATOM 0 HB2 ARG A 36 44.997 35.844 13.991 1.00 54.01 H new ATOM 0 HB3 ARG A 36 46.331 35.981 12.863 1.00 54.01 H new ATOM 0 HG2 ARG A 36 44.769 34.416 11.359 1.00 34.31 H new ATOM 0 HG3 ARG A 36 43.506 35.093 12.368 1.00 34.31 H new ATOM 0 HD2 ARG A 36 45.185 37.272 11.622 1.00 15.32 H new ATOM 0 HD3 ARG A 36 44.943 36.322 10.170 1.00 15.32 H new ATOM 0 HE ARG A 36 42.429 36.701 11.542 1.00 51.31 H new ATOM 0 HH11 ARG A 36 44.834 38.342 9.545 1.00 71.40 H new ATOM 0 HH12 ARG A 36 43.665 39.480 8.869 1.00 71.40 H new ATOM 0 HH21 ARG A 36 40.933 38.168 10.669 1.00 30.11 H new ATOM 0 HH22 ARG A 36 41.466 39.383 9.502 1.00 30.11 H new ATOM 553 N ARG A 37 47.208 34.493 15.662 1.00 43.25 N ATOM 554 CA ARG A 37 48.380 34.696 16.505 1.00 41.32 C ATOM 555 C ARG A 37 49.078 33.371 16.794 1.00 30.52 C ATOM 556 O ARG A 37 50.298 33.320 16.951 1.00 61.21 O ATOM 557 CB ARG A 37 47.979 35.371 17.818 1.00 40.01 C ATOM 558 CG ARG A 37 47.433 36.778 17.638 1.00 44.23 C ATOM 559 CD ARG A 37 47.420 37.543 18.952 1.00 40.00 C ATOM 560 NE ARG A 37 47.695 38.965 18.761 1.00 74.43 N ATOM 561 CZ ARG A 37 46.806 39.826 18.278 1.00 2.21 C ATOM 562 NH1 ARG A 37 45.593 39.413 17.940 1.00 33.20 N ATOM 563 NH2 ARG A 37 47.131 41.105 18.133 1.00 30.43 N ATOM 0 H ARG A 37 46.316 34.616 16.142 1.00 43.25 H new ATOM 0 HA ARG A 37 49.074 35.343 15.969 1.00 41.32 H new ATOM 0 HB2 ARG A 37 47.227 34.759 18.316 1.00 40.01 H new ATOM 0 HB3 ARG A 37 48.846 35.409 18.477 1.00 40.01 H new ATOM 0 HG2 ARG A 37 48.041 37.315 16.909 1.00 44.23 H new ATOM 0 HG3 ARG A 37 46.422 36.728 17.235 1.00 44.23 H new ATOM 0 HD2 ARG A 37 46.449 37.423 19.432 1.00 40.00 H new ATOM 0 HD3 ARG A 37 48.163 37.118 19.626 1.00 40.00 H new ATOM 0 HE ARG A 37 48.619 39.316 19.012 1.00 74.43 H new ATOM 0 HH11 ARG A 37 45.339 38.431 18.050 1.00 33.20 H new ATOM 0 HH12 ARG A 37 44.913 40.077 17.570 1.00 33.20 H new ATOM 0 HH21 ARG A 37 48.063 41.427 18.392 1.00 30.43 H new ATOM 0 HH22 ARG A 37 46.448 41.766 17.762 1.00 30.43 H new ATOM 577 N LYS A 38 48.296 32.299 16.864 1.00 35.05 N ATOM 578 CA LYS A 38 48.837 30.972 17.134 1.00 13.22 C ATOM 579 C LYS A 38 49.360 30.328 15.855 1.00 62.33 C ATOM 580 O LYS A 38 50.202 29.430 15.899 1.00 22.33 O ATOM 581 CB LYS A 38 47.765 30.080 17.766 1.00 41.55 C ATOM 582 CG LYS A 38 47.354 30.518 19.161 1.00 43.02 C ATOM 583 CD LYS A 38 46.496 29.467 19.844 1.00 15.45 C ATOM 584 CE LYS A 38 45.495 30.100 20.799 1.00 12.41 C ATOM 585 NZ LYS A 38 44.900 29.097 21.725 1.00 4.11 N ATOM 0 H LYS A 38 47.284 32.323 16.737 1.00 35.05 H new ATOM 0 HA LYS A 38 49.668 31.080 17.831 1.00 13.22 H new ATOM 0 HB2 LYS A 38 46.885 30.072 17.123 1.00 41.55 H new ATOM 0 HB3 LYS A 38 48.136 29.056 17.810 1.00 41.55 H new ATOM 0 HG2 LYS A 38 48.244 30.709 19.761 1.00 43.02 H new ATOM 0 HG3 LYS A 38 46.803 31.457 19.101 1.00 43.02 H new ATOM 0 HD2 LYS A 38 45.964 28.884 19.092 1.00 15.45 H new ATOM 0 HD3 LYS A 38 47.135 28.774 20.391 1.00 15.45 H new ATOM 0 HE2 LYS A 38 45.989 30.880 21.378 1.00 12.41 H new ATOM 0 HE3 LYS A 38 44.702 30.581 20.227 1.00 12.41 H new ATOM 0 HZ1 LYS A 38 44.224 29.568 22.359 1.00 4.11 H new ATOM 0 HZ2 LYS A 38 44.407 28.366 21.174 1.00 4.11 H new ATOM 0 HZ3 LYS A 38 45.654 28.656 22.289 1.00 4.11 H new ATOM 599 N LEU A 39 48.858 30.792 14.716 1.00 63.12 N ATOM 600 CA LEU A 39 49.277 30.262 13.423 1.00 72.52 C ATOM 601 C LEU A 39 50.489 31.019 12.890 1.00 54.21 C ATOM 602 O LEU A 39 51.244 30.502 12.066 1.00 43.53 O ATOM 603 CB LEU A 39 48.126 30.346 12.418 1.00 22.33 C ATOM 604 CG LEU A 39 48.236 29.435 11.195 1.00 55.23 C ATOM 605 CD1 LEU A 39 47.756 28.031 11.529 1.00 15.43 C ATOM 606 CD2 LEU A 39 47.441 30.009 10.030 1.00 24.03 C ATOM 0 H LEU A 39 48.160 31.534 14.661 1.00 63.12 H new ATOM 0 HA LEU A 39 49.556 29.217 13.560 1.00 72.52 H new ATOM 0 HB2 LEU A 39 47.198 30.111 12.939 1.00 22.33 H new ATOM 0 HB3 LEU A 39 48.046 31.377 12.073 1.00 22.33 H new ATOM 0 HG LEU A 39 49.284 29.378 10.902 1.00 55.23 H new ATOM 0 HD11 LEU A 39 47.842 27.397 10.646 1.00 15.43 H new ATOM 0 HD12 LEU A 39 48.367 27.619 12.332 1.00 15.43 H new ATOM 0 HD13 LEU A 39 46.715 28.069 11.848 1.00 15.43 H new ATOM 0 HD21 LEU A 39 47.530 29.348 9.168 1.00 24.03 H new ATOM 0 HD22 LEU A 39 46.392 30.096 10.313 1.00 24.03 H new ATOM 0 HD23 LEU A 39 47.831 30.994 9.774 1.00 24.03 H new ATOM 618 N LEU A 40 50.669 32.246 13.367 1.00 64.21 N ATOM 619 CA LEU A 40 51.791 33.075 12.940 1.00 25.14 C ATOM 620 C LEU A 40 53.100 32.571 13.541 1.00 11.55 C ATOM 621 O LEU A 40 54.099 32.423 12.839 1.00 4.10 O ATOM 622 CB LEU A 40 51.558 34.531 13.345 1.00 11.35 C ATOM 623 CG LEU A 40 51.445 35.537 12.199 1.00 0.02 C ATOM 624 CD1 LEU A 40 52.733 35.572 11.391 1.00 74.53 C ATOM 625 CD2 LEU A 40 50.261 35.197 11.306 1.00 61.22 C ATOM 0 H LEU A 40 50.053 32.688 14.049 1.00 64.21 H new ATOM 0 HA LEU A 40 51.864 33.014 11.854 1.00 25.14 H new ATOM 0 HB2 LEU A 40 50.644 34.581 13.937 1.00 11.35 H new ATOM 0 HB3 LEU A 40 52.376 34.842 13.995 1.00 11.35 H new ATOM 0 HG LEU A 40 51.281 36.527 12.624 1.00 0.02 H new ATOM 0 HD11 LEU A 40 52.634 36.293 10.580 1.00 74.53 H new ATOM 0 HD12 LEU A 40 53.560 35.864 12.038 1.00 74.53 H new ATOM 0 HD13 LEU A 40 52.929 34.583 10.976 1.00 74.53 H new ATOM 0 HD21 LEU A 40 50.196 35.923 10.496 1.00 61.22 H new ATOM 0 HD22 LEU A 40 50.395 34.199 10.889 1.00 61.22 H new ATOM 0 HD23 LEU A 40 49.343 35.225 11.893 1.00 61.22 H new ATOM 637 N GLN A 41 53.084 32.309 14.844 1.00 22.03 N ATOM 638 CA GLN A 41 54.270 31.821 15.539 1.00 74.41 C ATOM 639 C GLN A 41 54.601 30.394 15.113 1.00 33.14 C ATOM 640 O GLN A 41 55.749 29.961 15.200 1.00 63.12 O ATOM 641 CB GLN A 41 54.059 31.878 17.053 1.00 42.01 C ATOM 642 CG GLN A 41 54.053 33.291 17.613 1.00 3.22 C ATOM 643 CD GLN A 41 53.537 33.352 19.037 1.00 15.30 C ATOM 644 OE1 GLN A 41 52.893 32.419 19.517 1.00 74.24 O ATOM 645 NE2 GLN A 41 53.817 34.455 19.722 1.00 73.11 N ATOM 0 H GLN A 41 52.264 32.426 15.439 1.00 22.03 H new ATOM 0 HA GLN A 41 55.108 32.465 15.272 1.00 74.41 H new ATOM 0 HB2 GLN A 41 53.113 31.395 17.298 1.00 42.01 H new ATOM 0 HB3 GLN A 41 54.846 31.305 17.543 1.00 42.01 H new ATOM 0 HG2 GLN A 41 55.065 33.695 17.580 1.00 3.22 H new ATOM 0 HG3 GLN A 41 53.435 33.926 16.979 1.00 3.22 H new ATOM 0 HE21 GLN A 41 54.354 35.204 19.285 1.00 73.11 H new ATOM 0 HE22 GLN A 41 53.495 34.553 20.685 1.00 73.11 H new ATOM 654 N ALA A 42 53.586 29.668 14.654 1.00 5.22 N ATOM 655 CA ALA A 42 53.770 28.291 14.214 1.00 64.12 C ATOM 656 C ALA A 42 54.183 28.234 12.747 1.00 50.12 C ATOM 657 O ALA A 42 54.870 27.306 12.321 1.00 74.01 O ATOM 658 CB ALA A 42 52.496 27.491 14.437 1.00 74.21 C ATOM 0 H ALA A 42 52.628 30.011 14.577 1.00 5.22 H new ATOM 0 HA ALA A 42 54.571 27.850 14.807 1.00 64.12 H new ATOM 0 HB1 ALA A 42 52.648 26.464 14.104 1.00 74.21 H new ATOM 0 HB2 ALA A 42 52.245 27.495 15.498 1.00 74.21 H new ATOM 0 HB3 ALA A 42 51.681 27.940 13.870 1.00 74.21 H new ATOM 664 N ALA A 43 53.759 29.232 11.979 1.00 51.34 N ATOM 665 CA ALA A 43 54.086 29.296 10.560 1.00 53.14 C ATOM 666 C ALA A 43 55.443 29.954 10.338 1.00 42.52 C ATOM 667 O ALA A 43 56.091 29.734 9.314 1.00 32.03 O ATOM 668 CB ALA A 43 53.002 30.048 9.802 1.00 51.43 C ATOM 0 H ALA A 43 53.188 30.007 12.316 1.00 51.34 H new ATOM 0 HA ALA A 43 54.140 28.276 10.179 1.00 53.14 H new ATOM 0 HB1 ALA A 43 53.259 30.088 8.744 1.00 51.43 H new ATOM 0 HB2 ALA A 43 52.049 29.534 9.925 1.00 51.43 H new ATOM 0 HB3 ALA A 43 52.920 31.062 10.194 1.00 51.43 H new ATOM 674 N ARG A 44 55.868 30.764 11.303 1.00 73.23 N ATOM 675 CA ARG A 44 57.148 31.456 11.211 1.00 33.24 C ATOM 676 C ARG A 44 58.307 30.469 11.311 1.00 5.34 C ATOM 677 O ARG A 44 59.330 30.674 10.659 1.00 72.44 O ATOM 678 CB ARG A 44 57.263 32.508 12.316 1.00 54.23 C ATOM 679 CG ARG A 44 56.618 33.838 11.959 1.00 21.25 C ATOM 680 CD ARG A 44 57.589 34.994 12.141 1.00 62.13 C ATOM 681 NE ARG A 44 58.409 35.212 10.952 1.00 60.41 N ATOM 682 CZ ARG A 44 59.355 36.141 10.872 1.00 71.24 C ATOM 683 NH1 ARG A 44 59.599 36.934 11.906 1.00 63.14 N ATOM 684 NH2 ARG A 44 60.059 36.278 9.755 1.00 20.32 N ATOM 0 H ARG A 44 55.345 30.957 12.157 1.00 73.23 H new ATOM 0 HA ARG A 44 57.197 31.951 10.241 1.00 33.24 H new ATOM 0 HB2 ARG A 44 56.800 32.121 13.224 1.00 54.23 H new ATOM 0 HB3 ARG A 44 58.317 32.673 12.541 1.00 54.23 H new ATOM 0 HG2 ARG A 44 56.273 33.811 10.925 1.00 21.25 H new ATOM 0 HG3 ARG A 44 55.740 33.997 12.584 1.00 21.25 H new ATOM 0 HD2 ARG A 44 57.032 35.903 12.369 1.00 62.13 H new ATOM 0 HD3 ARG A 44 58.235 34.793 12.995 1.00 62.13 H new ATOM 0 HE ARG A 44 58.246 34.618 10.139 1.00 60.41 H new ATOM 0 HH11 ARG A 44 59.060 36.832 12.766 1.00 63.14 H new ATOM 0 HH12 ARG A 44 60.326 37.647 11.842 1.00 63.14 H new ATOM 0 HH21 ARG A 44 59.874 35.670 8.957 1.00 20.32 H new ATOM 0 HH22 ARG A 44 60.785 36.992 9.694 1.00 20.32 H new HETATM 698 N NH2 A 45 58.126 29.433 12.118 1.00 43.55 N TER 701 NH2 A 45