USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 330 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 Single : A 1 GLY N :NH3+ -148:sc= 0.00867 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 1.96 K(o=2,f=-2.1!) USER MOD Single : A 8 HIS : no HD1:sc= -0.331 X(o=-0.33,f=-0.29) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0.351 K(o=0.35,f=-3.6!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 THR OG1 : rot 33:sc= 0.492 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 21.536 9.315 27.844 1.00 0.00 N ATOM 2 CA GLY A 1 21.421 10.599 28.558 1.00 0.00 C ATOM 3 C GLY A 1 22.757 11.027 29.140 1.00 0.00 C ATOM 4 O GLY A 1 23.782 10.887 28.474 1.00 0.00 O ATOM 0 H1 GLY A 1 20.863 9.297 27.051 1.00 0.00 H new ATOM 0 H2 GLY A 1 22.504 9.206 27.479 1.00 0.00 H new ATOM 0 H3 GLY A 1 21.322 8.534 28.497 1.00 0.00 H new ATOM 0 HA2 GLY A 1 21.057 11.366 27.875 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.686 10.509 29.357 1.00 0.00 H new ATOM 10 N GLY A 2 22.779 11.539 30.378 1.00 0.00 N ATOM 11 CA GLY A 2 24.002 12.028 31.033 1.00 0.00 C ATOM 12 C GLY A 2 24.296 13.503 30.733 1.00 0.00 C ATOM 13 O GLY A 2 23.487 14.375 31.071 1.00 0.00 O ATOM 0 H GLY A 2 21.944 11.627 30.958 1.00 0.00 H new ATOM 0 HA2 GLY A 2 23.908 11.894 32.111 1.00 0.00 H new ATOM 0 HA3 GLY A 2 24.848 11.422 30.709 1.00 0.00 H new ATOM 17 N CYS A 3 25.461 13.793 30.145 1.00 0.00 N ATOM 18 CA CYS A 3 25.868 15.136 29.701 1.00 0.00 C ATOM 19 C CYS A 3 25.003 15.692 28.542 1.00 0.00 C ATOM 20 O CYS A 3 24.260 14.956 27.886 1.00 0.00 O ATOM 21 CB CYS A 3 27.371 15.099 29.370 1.00 0.00 C ATOM 22 SG CYS A 3 27.898 13.896 28.117 1.00 0.00 S ATOM 0 H CYS A 3 26.169 13.082 29.958 1.00 0.00 H new ATOM 0 HA CYS A 3 25.695 15.844 30.512 1.00 0.00 H new ATOM 0 HB2 CYS A 3 27.671 16.092 29.036 1.00 0.00 H new ATOM 0 HB3 CYS A 3 27.918 14.894 30.290 1.00 0.00 H new ATOM 27 N ILE A 4 25.054 17.010 28.315 1.00 0.00 N ATOM 28 CA ILE A 4 24.362 17.695 27.205 1.00 0.00 C ATOM 29 C ILE A 4 25.138 17.514 25.887 1.00 0.00 C ATOM 30 O ILE A 4 26.352 17.721 25.841 1.00 0.00 O ATOM 31 CB ILE A 4 24.135 19.191 27.538 1.00 0.00 C ATOM 32 CG1 ILE A 4 23.345 19.430 28.846 1.00 0.00 C ATOM 33 CG2 ILE A 4 23.465 19.932 26.368 1.00 0.00 C ATOM 34 CD1 ILE A 4 21.906 18.901 28.858 1.00 0.00 C ATOM 0 H ILE A 4 25.587 17.647 28.907 1.00 0.00 H new ATOM 0 HA ILE A 4 23.381 17.239 27.073 1.00 0.00 H new ATOM 0 HB ILE A 4 25.132 19.602 27.700 1.00 0.00 H new ATOM 0 HG12 ILE A 4 23.890 18.966 29.668 1.00 0.00 H new ATOM 0 HG13 ILE A 4 23.321 20.502 29.044 1.00 0.00 H new ATOM 0 HG21 ILE A 4 23.320 20.979 26.635 1.00 0.00 H new ATOM 0 HG22 ILE A 4 24.100 19.867 25.485 1.00 0.00 H new ATOM 0 HG23 ILE A 4 22.499 19.475 26.154 1.00 0.00 H new ATOM 0 HD11 ILE A 4 21.445 19.122 29.821 1.00 0.00 H new ATOM 0 HD12 ILE A 4 21.335 19.382 28.064 1.00 0.00 H new ATOM 0 HD13 ILE A 4 21.913 17.823 28.698 1.00 0.00 H new ATOM 46 N LYS A 5 24.443 17.125 24.814 1.00 0.00 N ATOM 47 CA LYS A 5 25.035 16.786 23.504 1.00 0.00 C ATOM 48 C LYS A 5 25.371 18.025 22.654 1.00 0.00 C ATOM 49 O LYS A 5 24.845 19.119 22.872 1.00 0.00 O ATOM 50 CB LYS A 5 24.094 15.823 22.749 1.00 0.00 C ATOM 51 CG LYS A 5 23.674 14.567 23.542 1.00 0.00 C ATOM 52 CD LYS A 5 24.810 13.588 23.866 1.00 0.00 C ATOM 53 CE LYS A 5 24.287 12.483 24.792 1.00 0.00 C ATOM 54 NZ LYS A 5 25.209 11.326 24.846 1.00 0.00 N1+ ATOM 0 H LYS A 5 23.427 17.033 24.826 1.00 0.00 H new ATOM 0 HA LYS A 5 25.989 16.292 23.690 1.00 0.00 H new ATOM 0 HB2 LYS A 5 23.196 16.369 22.460 1.00 0.00 H new ATOM 0 HB3 LYS A 5 24.585 15.506 21.829 1.00 0.00 H new ATOM 0 HG2 LYS A 5 23.212 14.885 24.477 1.00 0.00 H new ATOM 0 HG3 LYS A 5 22.910 14.037 22.973 1.00 0.00 H new ATOM 0 HD2 LYS A 5 25.201 13.152 22.947 1.00 0.00 H new ATOM 0 HD3 LYS A 5 25.635 14.117 24.344 1.00 0.00 H new ATOM 0 HE2 LYS A 5 24.150 12.885 25.796 1.00 0.00 H new ATOM 0 HE3 LYS A 5 23.308 12.151 24.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 24.820 10.601 25.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 25.320 10.926 23.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 26.136 11.637 25.201 1.00 0.00 H new ATOM 68 N TRP A 6 26.221 17.838 21.640 1.00 0.00 N ATOM 69 CA TRP A 6 26.619 18.890 20.689 1.00 0.00 C ATOM 70 C TRP A 6 25.411 19.534 19.986 1.00 0.00 C ATOM 71 O TRP A 6 24.437 18.863 19.640 1.00 0.00 O ATOM 72 CB TRP A 6 27.606 18.308 19.666 1.00 0.00 C ATOM 73 CG TRP A 6 28.145 19.252 18.624 1.00 0.00 C ATOM 74 CD1 TRP A 6 27.837 19.227 17.305 1.00 0.00 C ATOM 75 CD2 TRP A 6 29.111 20.340 18.780 1.00 0.00 C ATOM 76 NE1 TRP A 6 28.542 20.210 16.635 1.00 0.00 N ATOM 77 CE2 TRP A 6 29.328 20.939 17.501 1.00 0.00 C ATOM 78 CE3 TRP A 6 29.834 20.881 19.869 1.00 0.00 C ATOM 79 CZ2 TRP A 6 30.195 22.026 17.319 1.00 0.00 C ATOM 80 CZ3 TRP A 6 30.717 21.965 19.691 1.00 0.00 C ATOM 81 CH2 TRP A 6 30.895 22.541 18.421 1.00 0.00 C ATOM 0 H TRP A 6 26.661 16.938 21.450 1.00 0.00 H new ATOM 0 HA TRP A 6 27.106 19.686 21.252 1.00 0.00 H new ATOM 0 HB2 TRP A 6 28.451 17.887 20.211 1.00 0.00 H new ATOM 0 HB3 TRP A 6 27.114 17.482 19.153 1.00 0.00 H new ATOM 0 HD1 TRP A 6 27.143 18.540 16.844 1.00 0.00 H new ATOM 0 HE1 TRP A 6 28.487 20.374 15.630 1.00 0.00 H new ATOM 0 HE3 TRP A 6 29.707 20.456 20.854 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 30.323 22.463 16.340 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 31.262 22.357 20.538 1.00 0.00 H new ATOM 0 HH2 TRP A 6 31.568 23.376 18.294 1.00 0.00 H new ATOM 92 N ASN A 7 25.472 20.854 19.788 1.00 0.00 N ATOM 93 CA ASN A 7 24.421 21.700 19.209 1.00 0.00 C ATOM 94 C ASN A 7 23.050 21.695 19.923 1.00 0.00 C ATOM 95 O ASN A 7 22.097 22.295 19.408 1.00 0.00 O ATOM 96 CB ASN A 7 24.359 21.514 17.678 1.00 0.00 C ATOM 97 CG ASN A 7 25.183 22.593 17.016 1.00 0.00 C ATOM 98 OD1 ASN A 7 24.714 23.697 16.789 1.00 0.00 O ATOM 99 ND2 ASN A 7 26.450 22.358 16.796 1.00 0.00 N ATOM 0 H ASN A 7 26.301 21.392 20.041 1.00 0.00 H new ATOM 0 HA ASN A 7 24.731 22.726 19.408 1.00 0.00 H new ATOM 0 HB2 ASN A 7 24.738 20.530 17.403 1.00 0.00 H new ATOM 0 HB3 ASN A 7 23.326 21.566 17.334 1.00 0.00 H new ATOM 0 HD21 ASN A 7 27.051 23.098 16.433 1.00 0.00 H new ATOM 0 HD22 ASN A 7 26.838 21.434 16.987 1.00 0.00 H new ATOM 106 N HIS A 8 22.947 21.115 21.123 1.00 0.00 N ATOM 107 CA HIS A 8 21.769 21.254 21.985 1.00 0.00 C ATOM 108 C HIS A 8 21.762 22.601 22.739 1.00 0.00 C ATOM 109 O HIS A 8 22.786 23.287 22.837 1.00 0.00 O ATOM 110 CB HIS A 8 21.665 20.051 22.933 1.00 0.00 C ATOM 111 CG HIS A 8 20.286 19.947 23.531 1.00 0.00 C ATOM 112 ND1 HIS A 8 19.140 19.650 22.797 1.00 0.00 N ATOM 113 CD2 HIS A 8 19.922 20.321 24.790 1.00 0.00 C ATOM 114 CE1 HIS A 8 18.107 19.823 23.634 1.00 0.00 C ATOM 115 NE2 HIS A 8 18.545 20.240 24.831 1.00 0.00 N ATOM 0 H HIS A 8 23.682 20.533 21.525 1.00 0.00 H new ATOM 0 HA HIS A 8 20.880 21.261 21.355 1.00 0.00 H new ATOM 0 HB2 HIS A 8 21.899 19.135 22.390 1.00 0.00 H new ATOM 0 HB3 HIS A 8 22.403 20.147 23.729 1.00 0.00 H new ATOM 0 HD2 HIS A 8 20.579 20.620 25.593 1.00 0.00 H new ATOM 0 HE1 HIS A 8 17.071 19.651 23.381 1.00 0.00 H new ATOM 0 HE2 HIS A 8 17.959 20.460 25.636 1.00 0.00 H new ATOM 123 N SER A 9 20.600 22.999 23.267 1.00 0.00 N ATOM 124 CA SER A 9 20.442 24.231 24.057 1.00 0.00 C ATOM 125 C SER A 9 21.160 24.151 25.412 1.00 0.00 C ATOM 126 O SER A 9 20.964 23.205 26.182 1.00 0.00 O ATOM 127 CB SER A 9 18.959 24.541 24.278 1.00 0.00 C ATOM 128 OG SER A 9 18.804 25.813 24.885 1.00 0.00 O ATOM 0 H SER A 9 19.733 22.472 23.159 1.00 0.00 H new ATOM 0 HA SER A 9 20.903 25.035 23.483 1.00 0.00 H new ATOM 0 HB2 SER A 9 18.431 24.519 23.325 1.00 0.00 H new ATOM 0 HB3 SER A 9 18.511 23.773 24.909 1.00 0.00 H new ATOM 0 HG SER A 9 17.851 25.998 25.018 1.00 0.00 H new ATOM 134 N CYS A 10 21.945 25.183 25.727 1.00 0.00 N ATOM 135 CA CYS A 10 22.614 25.396 27.019 1.00 0.00 C ATOM 136 C CYS A 10 22.156 26.709 27.687 1.00 0.00 C ATOM 137 O CYS A 10 22.841 27.254 28.558 1.00 0.00 O ATOM 138 CB CYS A 10 24.133 25.297 26.818 1.00 0.00 C ATOM 139 SG CYS A 10 24.828 26.505 25.658 1.00 0.00 S ATOM 0 H CYS A 10 22.143 25.929 25.060 1.00 0.00 H new ATOM 0 HA CYS A 10 22.325 24.614 27.721 1.00 0.00 H new ATOM 0 HB2 CYS A 10 24.622 25.420 27.784 1.00 0.00 H new ATOM 0 HB3 CYS A 10 24.374 24.295 26.464 1.00 0.00 H new ATOM 144 N GLN A 11 20.996 27.232 27.277 1.00 0.00 N ATOM 145 CA GLN A 11 20.397 28.449 27.819 1.00 0.00 C ATOM 146 C GLN A 11 19.953 28.259 29.279 1.00 0.00 C ATOM 147 O GLN A 11 19.200 27.330 29.585 1.00 0.00 O ATOM 148 CB GLN A 11 19.228 28.855 26.903 1.00 0.00 C ATOM 149 CG GLN A 11 18.498 30.150 27.299 1.00 0.00 C ATOM 150 CD GLN A 11 19.329 31.425 27.194 1.00 0.00 C ATOM 151 OE1 GLN A 11 20.513 31.411 26.891 1.00 0.00 O ATOM 152 NE2 GLN A 11 18.743 32.583 27.387 1.00 0.00 N ATOM 0 H GLN A 11 20.435 26.807 26.539 1.00 0.00 H new ATOM 0 HA GLN A 11 21.135 29.251 27.838 1.00 0.00 H new ATOM 0 HB2 GLN A 11 19.607 28.968 25.887 1.00 0.00 H new ATOM 0 HB3 GLN A 11 18.504 28.041 26.884 1.00 0.00 H new ATOM 0 HG2 GLN A 11 17.616 30.258 26.668 1.00 0.00 H new ATOM 0 HG3 GLN A 11 18.145 30.049 28.325 1.00 0.00 H new ATOM 0 HE21 GLN A 11 17.756 32.619 27.641 1.00 0.00 H new ATOM 0 HE22 GLN A 11 19.275 33.447 27.283 1.00 0.00 H new ATOM 161 N THR A 12 20.420 29.146 30.166 1.00 0.00 N ATOM 162 CA THR A 12 20.017 29.261 31.583 1.00 0.00 C ATOM 163 C THR A 12 19.930 27.900 32.296 1.00 0.00 C ATOM 164 O THR A 12 18.865 27.518 32.794 1.00 0.00 O ATOM 165 CB THR A 12 18.714 30.080 31.729 1.00 0.00 C ATOM 166 OG1 THR A 12 18.741 31.226 30.909 1.00 0.00 O ATOM 167 CG2 THR A 12 18.500 30.611 33.148 1.00 0.00 C ATOM 0 H THR A 12 21.123 29.839 29.908 1.00 0.00 H new ATOM 0 HA THR A 12 20.811 29.809 32.091 1.00 0.00 H new ATOM 0 HB THR A 12 17.920 29.387 31.453 1.00 0.00 H new ATOM 0 HG1 THR A 12 17.905 31.726 31.018 1.00 0.00 H new ATOM 0 HG21 THR A 12 17.570 31.178 33.188 1.00 0.00 H new ATOM 0 HG22 THR A 12 18.446 29.775 33.845 1.00 0.00 H new ATOM 0 HG23 THR A 12 19.332 31.259 33.423 1.00 0.00 H new ATOM 175 N THR A 13 21.009 27.111 32.290 1.00 0.00 N ATOM 176 CA THR A 13 21.021 25.753 32.866 1.00 0.00 C ATOM 177 C THR A 13 22.256 25.451 33.718 1.00 0.00 C ATOM 178 O THR A 13 23.361 25.933 33.460 1.00 0.00 O ATOM 179 CB THR A 13 20.781 24.672 31.797 1.00 0.00 C ATOM 180 OG1 THR A 13 20.496 23.447 32.436 1.00 0.00 O ATOM 181 CG2 THR A 13 21.968 24.435 30.865 1.00 0.00 C ATOM 0 H THR A 13 21.903 27.392 31.886 1.00 0.00 H new ATOM 0 HA THR A 13 20.179 25.726 33.558 1.00 0.00 H new ATOM 0 HB THR A 13 19.953 25.036 31.188 1.00 0.00 H new ATOM 0 HG1 THR A 13 20.340 22.754 31.761 1.00 0.00 H new ATOM 0 HG21 THR A 13 21.714 23.659 30.143 1.00 0.00 H new ATOM 0 HG22 THR A 13 22.206 25.358 30.337 1.00 0.00 H new ATOM 0 HG23 THR A 13 22.832 24.119 31.449 1.00 0.00 H new ATOM 189 N THR A 14 22.047 24.639 34.755 1.00 0.00 N ATOM 190 CA THR A 14 23.075 24.130 35.681 1.00 0.00 C ATOM 191 C THR A 14 23.780 22.866 35.139 1.00 0.00 C ATOM 192 O THR A 14 24.744 22.382 35.738 1.00 0.00 O ATOM 193 CB THR A 14 22.428 23.892 37.064 1.00 0.00 C ATOM 194 OG1 THR A 14 21.696 25.039 37.458 1.00 0.00 O ATOM 195 CG2 THR A 14 23.423 23.624 38.194 1.00 0.00 C ATOM 0 H THR A 14 21.114 24.299 34.988 1.00 0.00 H new ATOM 0 HA THR A 14 23.862 24.877 35.781 1.00 0.00 H new ATOM 0 HB THR A 14 21.807 23.006 36.927 1.00 0.00 H new ATOM 0 HG1 THR A 14 21.287 24.881 38.334 1.00 0.00 H new ATOM 0 HG21 THR A 14 22.881 23.469 39.127 1.00 0.00 H new ATOM 0 HG22 THR A 14 24.007 22.734 37.961 1.00 0.00 H new ATOM 0 HG23 THR A 14 24.091 24.479 38.301 1.00 0.00 H new ATOM 203 N LEU A 15 23.311 22.318 34.008 1.00 0.00 N ATOM 204 CA LEU A 15 23.878 21.143 33.327 1.00 0.00 C ATOM 205 C LEU A 15 25.052 21.506 32.398 1.00 0.00 C ATOM 206 O LEU A 15 25.156 22.631 31.903 1.00 0.00 O ATOM 207 CB LEU A 15 22.762 20.421 32.547 1.00 0.00 C ATOM 208 CG LEU A 15 21.694 19.790 33.460 1.00 0.00 C ATOM 209 CD1 LEU A 15 20.408 19.502 32.684 1.00 0.00 C ATOM 210 CD2 LEU A 15 22.177 18.473 34.066 1.00 0.00 C ATOM 0 H LEU A 15 22.496 22.695 33.524 1.00 0.00 H new ATOM 0 HA LEU A 15 24.287 20.478 34.088 1.00 0.00 H new ATOM 0 HB2 LEU A 15 22.281 21.130 31.873 1.00 0.00 H new ATOM 0 HB3 LEU A 15 23.206 19.643 31.927 1.00 0.00 H new ATOM 0 HG LEU A 15 21.504 20.513 34.254 1.00 0.00 H new ATOM 0 HD11 LEU A 15 19.671 19.057 33.353 1.00 0.00 H new ATOM 0 HD12 LEU A 15 20.013 20.433 32.277 1.00 0.00 H new ATOM 0 HD13 LEU A 15 20.622 18.811 31.869 1.00 0.00 H new ATOM 0 HD21 LEU A 15 21.397 18.058 34.704 1.00 0.00 H new ATOM 0 HD22 LEU A 15 22.406 17.767 33.267 1.00 0.00 H new ATOM 0 HD23 LEU A 15 23.073 18.653 34.660 1.00 0.00 H new ATOM 222 N LYS A 16 25.928 20.529 32.138 1.00 0.00 N ATOM 223 CA LYS A 16 27.167 20.692 31.351 1.00 0.00 C ATOM 224 C LYS A 16 27.199 19.823 30.092 1.00 0.00 C ATOM 225 O LYS A 16 26.609 18.743 30.033 1.00 0.00 O ATOM 226 CB LYS A 16 28.407 20.412 32.217 1.00 0.00 C ATOM 227 CG LYS A 16 28.432 21.089 33.596 1.00 0.00 C ATOM 228 CD LYS A 16 28.469 22.624 33.591 1.00 0.00 C ATOM 229 CE LYS A 16 29.803 23.131 33.036 1.00 0.00 C ATOM 230 NZ LYS A 16 29.974 24.580 33.273 1.00 0.00 N1+ ATOM 0 H LYS A 16 25.796 19.576 32.476 1.00 0.00 H new ATOM 0 HA LYS A 16 27.181 21.731 31.021 1.00 0.00 H new ATOM 0 HB2 LYS A 16 28.489 19.335 32.362 1.00 0.00 H new ATOM 0 HB3 LYS A 16 29.291 20.728 31.663 1.00 0.00 H new ATOM 0 HG2 LYS A 16 27.551 20.768 34.152 1.00 0.00 H new ATOM 0 HG3 LYS A 16 29.303 20.726 34.141 1.00 0.00 H new ATOM 0 HD2 LYS A 16 27.648 23.011 32.987 1.00 0.00 H new ATOM 0 HD3 LYS A 16 28.324 23.000 34.604 1.00 0.00 H new ATOM 0 HE2 LYS A 16 30.623 22.586 33.503 1.00 0.00 H new ATOM 0 HE3 LYS A 16 29.854 22.928 31.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 30.888 24.890 32.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 29.205 25.101 32.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 29.950 24.770 34.295 1.00 0.00 H new ATOM 244 N CYS A 17 27.930 20.295 29.089 1.00 0.00 N ATOM 245 CA CYS A 17 28.079 19.657 27.778 1.00 0.00 C ATOM 246 C CYS A 17 29.208 18.610 27.739 1.00 0.00 C ATOM 247 O CYS A 17 30.155 18.668 28.533 1.00 0.00 O ATOM 248 CB CYS A 17 28.203 20.745 26.699 1.00 0.00 C ATOM 249 SG CYS A 17 26.690 21.742 26.551 1.00 0.00 S ATOM 0 H CYS A 17 28.457 21.165 29.165 1.00 0.00 H new ATOM 0 HA CYS A 17 27.183 19.074 27.567 1.00 0.00 H new ATOM 0 HB2 CYS A 17 29.043 21.397 26.938 1.00 0.00 H new ATOM 0 HB3 CYS A 17 28.424 20.279 25.739 1.00 0.00 H new ATOM 254 N CYS A 18 29.093 17.629 26.840 1.00 0.00 N ATOM 255 CA CYS A 18 30.014 16.492 26.730 1.00 0.00 C ATOM 256 C CYS A 18 31.391 16.889 26.146 1.00 0.00 C ATOM 257 O CYS A 18 31.466 17.540 25.100 1.00 0.00 O ATOM 258 CB CYS A 18 29.362 15.396 25.872 1.00 0.00 C ATOM 259 SG CYS A 18 27.687 14.858 26.338 1.00 0.00 S ATOM 0 H CYS A 18 28.340 17.602 26.152 1.00 0.00 H new ATOM 0 HA CYS A 18 30.204 16.120 27.737 1.00 0.00 H new ATOM 0 HB2 CYS A 18 29.328 15.750 24.841 1.00 0.00 H new ATOM 0 HB3 CYS A 18 30.014 14.522 25.888 1.00 0.00 H new ATOM 264 N GLY A 19 32.478 16.425 26.769 1.00 0.00 N ATOM 265 CA GLY A 19 33.879 16.709 26.422 1.00 0.00 C ATOM 266 C GLY A 19 34.454 17.959 27.107 1.00 0.00 C ATOM 267 O GLY A 19 33.807 19.008 27.159 1.00 0.00 O ATOM 0 H GLY A 19 32.403 15.805 27.576 1.00 0.00 H new ATOM 0 HA2 GLY A 19 34.490 15.847 26.690 1.00 0.00 H new ATOM 0 HA3 GLY A 19 33.957 16.832 25.342 1.00 0.00 H new ATOM 271 N LYS A 20 35.694 17.864 27.612 1.00 0.00 N ATOM 272 CA LYS A 20 36.415 18.946 28.316 1.00 0.00 C ATOM 273 C LYS A 20 36.513 20.245 27.504 1.00 0.00 C ATOM 274 O LYS A 20 36.399 21.322 28.087 1.00 0.00 O ATOM 275 CB LYS A 20 37.816 18.432 28.712 1.00 0.00 C ATOM 276 CG LYS A 20 38.675 19.470 29.460 1.00 0.00 C ATOM 277 CD LYS A 20 40.005 18.884 29.955 1.00 0.00 C ATOM 278 CE LYS A 20 40.881 20.003 30.536 1.00 0.00 C ATOM 279 NZ LYS A 20 42.231 19.519 30.899 1.00 0.00 N1+ ATOM 0 H LYS A 20 36.243 17.007 27.542 1.00 0.00 H new ATOM 0 HA LYS A 20 35.841 19.205 29.205 1.00 0.00 H new ATOM 0 HB2 LYS A 20 37.704 17.548 29.340 1.00 0.00 H new ATOM 0 HB3 LYS A 20 38.345 18.119 27.812 1.00 0.00 H new ATOM 0 HG2 LYS A 20 38.876 20.314 28.800 1.00 0.00 H new ATOM 0 HG3 LYS A 20 38.113 19.857 30.310 1.00 0.00 H new ATOM 0 HD2 LYS A 20 39.818 18.124 30.714 1.00 0.00 H new ATOM 0 HD3 LYS A 20 40.525 18.392 29.133 1.00 0.00 H new ATOM 0 HE2 LYS A 20 40.969 20.809 29.808 1.00 0.00 H new ATOM 0 HE3 LYS A 20 40.397 20.421 31.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 42.789 20.306 31.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 42.150 18.767 31.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 42.704 19.143 30.053 1.00 0.00 H new ATOM 293 N CYS A 21 36.733 20.153 26.191 1.00 0.00 N ATOM 294 CA CYS A 21 36.978 21.300 25.307 1.00 0.00 C ATOM 295 C CYS A 21 35.708 22.029 24.815 1.00 0.00 C ATOM 296 O CYS A 21 35.832 23.110 24.243 1.00 0.00 O ATOM 297 CB CYS A 21 37.811 20.823 24.107 1.00 0.00 C ATOM 298 SG CYS A 21 39.445 20.139 24.513 1.00 0.00 S ATOM 0 H CYS A 21 36.747 19.260 25.699 1.00 0.00 H new ATOM 0 HA CYS A 21 37.512 22.041 25.902 1.00 0.00 H new ATOM 0 HB2 CYS A 21 37.242 20.064 23.570 1.00 0.00 H new ATOM 0 HB3 CYS A 21 37.947 21.662 23.424 1.00 0.00 H new ATOM 303 N VAL A 22 34.503 21.464 24.975 1.00 0.00 N ATOM 304 CA VAL A 22 33.244 22.067 24.479 1.00 0.00 C ATOM 305 C VAL A 22 32.726 23.140 25.443 1.00 0.00 C ATOM 306 O VAL A 22 32.780 22.956 26.659 1.00 0.00 O ATOM 307 CB VAL A 22 32.179 20.982 24.208 1.00 0.00 C ATOM 308 CG1 VAL A 22 30.815 21.564 23.806 1.00 0.00 C ATOM 309 CG2 VAL A 22 32.649 20.063 23.070 1.00 0.00 C ATOM 0 H VAL A 22 34.367 20.573 25.453 1.00 0.00 H new ATOM 0 HA VAL A 22 33.458 22.560 23.531 1.00 0.00 H new ATOM 0 HB VAL A 22 32.057 20.435 25.143 1.00 0.00 H new ATOM 0 HG11 VAL A 22 30.110 20.751 23.629 1.00 0.00 H new ATOM 0 HG12 VAL A 22 30.441 22.201 24.607 1.00 0.00 H new ATOM 0 HG13 VAL A 22 30.925 22.153 22.896 1.00 0.00 H new ATOM 0 HG21 VAL A 22 31.894 19.300 22.883 1.00 0.00 H new ATOM 0 HG22 VAL A 22 32.801 20.652 22.166 1.00 0.00 H new ATOM 0 HG23 VAL A 22 33.587 19.584 23.353 1.00 0.00 H new ATOM 319 N VAL A 23 32.191 24.248 24.916 1.00 0.00 N ATOM 320 CA VAL A 23 31.665 25.376 25.712 1.00 0.00 C ATOM 321 C VAL A 23 30.316 25.882 25.191 1.00 0.00 C ATOM 322 O VAL A 23 29.997 25.757 24.007 1.00 0.00 O ATOM 323 CB VAL A 23 32.683 26.533 25.817 1.00 0.00 C ATOM 324 CG1 VAL A 23 33.951 26.093 26.553 1.00 0.00 C ATOM 325 CG2 VAL A 23 33.089 27.121 24.460 1.00 0.00 C ATOM 0 H VAL A 23 32.108 24.393 23.910 1.00 0.00 H new ATOM 0 HA VAL A 23 31.498 24.985 26.716 1.00 0.00 H new ATOM 0 HB VAL A 23 32.166 27.311 26.379 1.00 0.00 H new ATOM 0 HG11 VAL A 23 34.647 26.930 26.610 1.00 0.00 H new ATOM 0 HG12 VAL A 23 33.692 25.767 27.560 1.00 0.00 H new ATOM 0 HG13 VAL A 23 34.418 25.269 26.013 1.00 0.00 H new ATOM 0 HG21 VAL A 23 33.805 27.928 24.613 1.00 0.00 H new ATOM 0 HG22 VAL A 23 33.544 26.343 23.848 1.00 0.00 H new ATOM 0 HG23 VAL A 23 32.206 27.511 23.953 1.00 0.00 H new ATOM 335 N CYS A 24 29.516 26.463 26.089 1.00 0.00 N ATOM 336 CA CYS A 24 28.263 27.132 25.744 1.00 0.00 C ATOM 337 C CYS A 24 28.543 28.501 25.097 1.00 0.00 C ATOM 338 O CYS A 24 29.346 29.280 25.618 1.00 0.00 O ATOM 339 CB CYS A 24 27.405 27.251 27.014 1.00 0.00 C ATOM 340 SG CYS A 24 25.744 27.935 26.771 1.00 0.00 S ATOM 0 H CYS A 24 29.724 26.481 27.087 1.00 0.00 H new ATOM 0 HA CYS A 24 27.711 26.548 25.007 1.00 0.00 H new ATOM 0 HB2 CYS A 24 27.310 26.262 27.461 1.00 0.00 H new ATOM 0 HB3 CYS A 24 27.935 27.876 27.733 1.00 0.00 H new ATOM 345 N TYR A 25 27.881 28.813 23.979 1.00 0.00 N ATOM 346 CA TYR A 25 28.086 30.032 23.186 1.00 0.00 C ATOM 347 C TYR A 25 26.760 30.733 22.845 1.00 0.00 C ATOM 348 O TYR A 25 25.764 30.083 22.519 1.00 0.00 O ATOM 349 CB TYR A 25 28.884 29.679 21.917 1.00 0.00 C ATOM 350 CG TYR A 25 28.996 30.824 20.926 1.00 0.00 C ATOM 351 CD1 TYR A 25 29.979 31.817 21.102 1.00 0.00 C ATOM 352 CD2 TYR A 25 28.070 30.936 19.870 1.00 0.00 C ATOM 353 CE1 TYR A 25 30.014 32.938 20.248 1.00 0.00 C ATOM 354 CE2 TYR A 25 28.106 32.052 19.014 1.00 0.00 C ATOM 355 CZ TYR A 25 29.064 33.067 19.211 1.00 0.00 C ATOM 356 OH TYR A 25 29.042 34.176 18.424 1.00 0.00 O ATOM 0 H TYR A 25 27.163 28.204 23.587 1.00 0.00 H new ATOM 0 HA TYR A 25 28.656 30.744 23.783 1.00 0.00 H new ATOM 0 HB2 TYR A 25 29.886 29.361 22.206 1.00 0.00 H new ATOM 0 HB3 TYR A 25 28.410 28.830 21.425 1.00 0.00 H new ATOM 0 HD1 TYR A 25 30.708 31.719 21.893 1.00 0.00 H new ATOM 0 HD2 TYR A 25 27.331 30.163 19.717 1.00 0.00 H new ATOM 0 HE1 TYR A 25 30.768 33.699 20.387 1.00 0.00 H new ATOM 0 HE2 TYR A 25 27.397 32.131 18.203 1.00 0.00 H new ATOM 0 HH TYR A 25 28.324 34.093 17.763 1.00 0.00 H new ATOM 366 N CYS A 26 26.754 32.066 22.879 1.00 0.00 N ATOM 367 CA CYS A 26 25.610 32.905 22.513 1.00 0.00 C ATOM 368 C CYS A 26 25.931 33.751 21.267 1.00 0.00 C ATOM 369 O CYS A 26 26.926 34.480 21.248 1.00 0.00 O ATOM 370 CB CYS A 26 25.256 33.806 23.707 1.00 0.00 C ATOM 371 SG CYS A 26 25.020 32.983 25.310 1.00 0.00 S ATOM 0 H CYS A 26 27.567 32.608 23.170 1.00 0.00 H new ATOM 0 HA CYS A 26 24.757 32.272 22.269 1.00 0.00 H new ATOM 0 HB2 CYS A 26 26.046 34.548 23.819 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.342 34.348 23.465 1.00 0.00 H new ATOM 376 N HIS A 27 25.044 33.748 20.265 1.00 0.00 N ATOM 377 CA HIS A 27 25.099 34.669 19.109 1.00 0.00 C ATOM 378 C HIS A 27 24.580 36.083 19.448 1.00 0.00 C ATOM 379 O HIS A 27 24.516 36.959 18.583 1.00 0.00 O ATOM 380 CB HIS A 27 24.252 34.097 17.951 1.00 0.00 C ATOM 381 CG HIS A 27 24.660 32.740 17.439 1.00 0.00 C ATOM 382 ND1 HIS A 27 25.463 32.505 16.316 1.00 0.00 N ATOM 383 CD2 HIS A 27 24.258 31.541 17.954 1.00 0.00 C ATOM 384 CE1 HIS A 27 25.540 31.167 16.197 1.00 0.00 C ATOM 385 NE2 HIS A 27 24.826 30.569 17.165 1.00 0.00 N ATOM 0 H HIS A 27 24.256 33.101 20.228 1.00 0.00 H new ATOM 0 HA HIS A 27 26.147 34.757 18.823 1.00 0.00 H new ATOM 0 HB2 HIS A 27 23.214 34.042 18.280 1.00 0.00 H new ATOM 0 HB3 HIS A 27 24.286 34.802 17.120 1.00 0.00 H new ATOM 0 HD2 HIS A 27 23.620 31.387 18.812 1.00 0.00 H new ATOM 0 HE1 HIS A 27 26.097 30.647 15.431 1.00 0.00 H new ATOM 0 HE2 HIS A 27 24.723 29.562 17.293 1.00 0.00 H new ATOM 393 N THR A 28 24.151 36.302 20.694 1.00 0.00 N ATOM 394 CA THR A 28 23.391 37.466 21.163 1.00 0.00 C ATOM 395 C THR A 28 24.079 38.232 22.307 1.00 0.00 C ATOM 396 O THR A 28 24.795 37.630 23.115 1.00 0.00 O ATOM 397 CB THR A 28 21.983 37.020 21.588 1.00 0.00 C ATOM 398 OG1 THR A 28 22.039 35.864 22.402 1.00 0.00 O ATOM 399 CG2 THR A 28 21.112 36.688 20.380 1.00 0.00 C ATOM 0 H THR A 28 24.334 35.636 21.444 1.00 0.00 H new ATOM 0 HA THR A 28 23.333 38.165 20.328 1.00 0.00 H new ATOM 0 HB THR A 28 21.552 37.855 22.141 1.00 0.00 H new ATOM 0 HG1 THR A 28 22.854 35.886 22.946 1.00 0.00 H new ATOM 0 HG21 THR A 28 20.124 36.376 20.719 1.00 0.00 H new ATOM 0 HG22 THR A 28 21.017 37.570 19.746 1.00 0.00 H new ATOM 0 HG23 THR A 28 21.572 35.880 19.811 1.00 0.00 H new ATOM 407 N PRO A 29 23.882 39.564 22.399 1.00 0.00 N ATOM 408 CA PRO A 29 24.635 40.445 23.303 1.00 0.00 C ATOM 409 C PRO A 29 24.296 40.290 24.798 1.00 0.00 C ATOM 410 O PRO A 29 25.115 40.678 25.640 1.00 0.00 O ATOM 411 CB PRO A 29 24.339 41.869 22.813 1.00 0.00 C ATOM 412 CG PRO A 29 22.965 41.748 22.155 1.00 0.00 C ATOM 413 CD PRO A 29 23.017 40.361 21.533 1.00 0.00 C ATOM 0 HA PRO A 29 25.693 40.185 23.262 1.00 0.00 H new ATOM 0 HB2 PRO A 29 24.327 42.582 23.638 1.00 0.00 H new ATOM 0 HB3 PRO A 29 25.093 42.214 22.105 1.00 0.00 H new ATOM 0 HG2 PRO A 29 22.158 41.836 22.882 1.00 0.00 H new ATOM 0 HG3 PRO A 29 22.805 42.523 21.405 1.00 0.00 H new ATOM 0 HD2 PRO A 29 22.020 39.925 21.469 1.00 0.00 H new ATOM 0 HD3 PRO A 29 23.413 40.403 20.518 1.00 0.00 H new ATOM 421 N TRP A 30 23.127 39.737 25.143 1.00 0.00 N ATOM 422 CA TRP A 30 22.640 39.614 26.527 1.00 0.00 C ATOM 423 C TRP A 30 22.267 38.172 26.921 1.00 0.00 C ATOM 424 O TRP A 30 21.628 37.965 27.952 1.00 0.00 O ATOM 425 CB TRP A 30 21.503 40.624 26.775 1.00 0.00 C ATOM 426 CG TRP A 30 21.774 42.023 26.300 1.00 0.00 C ATOM 427 CD1 TRP A 30 21.157 42.635 25.263 1.00 0.00 C ATOM 428 CD2 TRP A 30 22.733 42.998 26.814 1.00 0.00 C ATOM 429 NE1 TRP A 30 21.696 43.890 25.064 1.00 0.00 N ATOM 430 CE2 TRP A 30 22.657 44.176 26.010 1.00 0.00 C ATOM 431 CE3 TRP A 30 23.662 43.005 27.879 1.00 0.00 C ATOM 432 CZ2 TRP A 30 23.459 45.299 26.258 1.00 0.00 C ATOM 433 CZ3 TRP A 30 24.460 44.135 28.143 1.00 0.00 C ATOM 434 CH2 TRP A 30 24.360 45.280 27.336 1.00 0.00 C ATOM 0 H TRP A 30 22.478 39.354 24.456 1.00 0.00 H new ATOM 0 HA TRP A 30 23.466 39.865 27.193 1.00 0.00 H new ATOM 0 HB2 TRP A 30 20.601 40.259 26.284 1.00 0.00 H new ATOM 0 HB3 TRP A 30 21.293 40.655 27.844 1.00 0.00 H new ATOM 0 HD1 TRP A 30 20.359 42.204 24.676 1.00 0.00 H new ATOM 0 HE1 TRP A 30 21.419 44.524 24.314 1.00 0.00 H new ATOM 0 HE3 TRP A 30 23.762 42.128 28.502 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 23.385 46.171 25.626 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 25.153 44.121 28.971 1.00 0.00 H new ATOM 0 HH2 TRP A 30 24.974 46.144 27.543 1.00 0.00 H new ATOM 445 N GLY A 31 22.688 37.175 26.133 1.00 0.00 N ATOM 446 CA GLY A 31 22.536 35.749 26.445 1.00 0.00 C ATOM 447 C GLY A 31 21.121 35.212 26.215 1.00 0.00 C ATOM 448 O GLY A 31 20.382 34.965 27.169 1.00 0.00 O ATOM 0 H GLY A 31 23.154 37.341 25.241 1.00 0.00 H new ATOM 0 HA2 GLY A 31 23.235 35.177 25.835 1.00 0.00 H new ATOM 0 HA3 GLY A 31 22.812 35.583 27.486 1.00 0.00 H new ATOM 452 N THR A 32 20.741 35.016 24.951 1.00 0.00 N ATOM 453 CA THR A 32 19.435 34.474 24.533 1.00 0.00 C ATOM 454 C THR A 32 19.618 33.164 23.759 1.00 0.00 C ATOM 455 O THR A 32 20.392 33.122 22.806 1.00 0.00 O ATOM 456 CB THR A 32 18.687 35.504 23.670 1.00 0.00 C ATOM 457 OG1 THR A 32 18.532 36.717 24.376 1.00 0.00 O ATOM 458 CG2 THR A 32 17.293 35.043 23.248 1.00 0.00 C ATOM 0 H THR A 32 21.348 35.235 24.161 1.00 0.00 H new ATOM 0 HA THR A 32 18.844 34.266 25.425 1.00 0.00 H new ATOM 0 HB THR A 32 19.297 35.632 22.776 1.00 0.00 H new ATOM 0 HG1 THR A 32 18.056 37.364 23.814 1.00 0.00 H new ATOM 0 HG21 THR A 32 16.822 35.817 22.642 1.00 0.00 H new ATOM 0 HG22 THR A 32 17.374 34.125 22.666 1.00 0.00 H new ATOM 0 HG23 THR A 32 16.687 34.858 24.135 1.00 0.00 H new ATOM 466 N ASN A 33 18.894 32.100 24.135 1.00 0.00 N ATOM 467 CA ASN A 33 18.849 30.805 23.425 1.00 0.00 C ATOM 468 C ASN A 33 20.235 30.224 23.036 1.00 0.00 C ATOM 469 O ASN A 33 20.447 29.773 21.906 1.00 0.00 O ATOM 470 CB ASN A 33 17.843 30.902 22.258 1.00 0.00 C ATOM 471 CG ASN A 33 16.412 31.112 22.729 1.00 0.00 C ATOM 472 OD1 ASN A 33 16.016 30.660 23.795 1.00 0.00 O ATOM 473 ND2 ASN A 33 15.600 31.806 21.972 1.00 0.00 N ATOM 0 H ASN A 33 18.304 32.113 24.967 1.00 0.00 H new ATOM 0 HA ASN A 33 18.487 30.052 24.126 1.00 0.00 H new ATOM 0 HB2 ASN A 33 18.130 31.726 21.604 1.00 0.00 H new ATOM 0 HB3 ASN A 33 17.895 29.990 21.663 1.00 0.00 H new ATOM 0 HD21 ASN A 33 14.639 31.969 22.271 1.00 0.00 H new ATOM 0 HD22 ASN A 33 15.929 32.183 21.083 1.00 0.00 H new ATOM 480 N CYS A 34 21.196 30.272 23.963 1.00 0.00 N ATOM 481 CA CYS A 34 22.592 29.880 23.737 1.00 0.00 C ATOM 482 C CYS A 34 22.780 28.363 23.493 1.00 0.00 C ATOM 483 O CYS A 34 21.993 27.535 23.967 1.00 0.00 O ATOM 484 CB CYS A 34 23.417 30.398 24.920 1.00 0.00 C ATOM 485 SG CYS A 34 23.166 32.167 25.249 1.00 0.00 S ATOM 0 H CYS A 34 21.021 30.592 24.915 1.00 0.00 H new ATOM 0 HA CYS A 34 22.944 30.332 22.810 1.00 0.00 H new ATOM 0 HB2 CYS A 34 23.157 29.829 25.813 1.00 0.00 H new ATOM 0 HB3 CYS A 34 24.474 30.218 24.724 1.00 0.00 H new ATOM 490 N ARG A 35 23.845 27.989 22.766 1.00 0.00 N ATOM 491 CA ARG A 35 24.084 26.634 22.228 1.00 0.00 C ATOM 492 C ARG A 35 25.498 26.106 22.507 1.00 0.00 C ATOM 493 O ARG A 35 26.463 26.863 22.427 1.00 0.00 O ATOM 494 CB ARG A 35 23.855 26.677 20.702 1.00 0.00 C ATOM 495 CG ARG A 35 23.292 25.356 20.161 1.00 0.00 C ATOM 496 CD ARG A 35 21.756 25.416 20.086 1.00 0.00 C ATOM 497 NE ARG A 35 21.327 26.071 18.838 1.00 0.00 N ATOM 498 CZ ARG A 35 21.392 25.562 17.621 1.00 0.00 C ATOM 499 NH1 ARG A 35 21.697 24.316 17.405 1.00 0.00 N1+ ATOM 500 NH2 ARG A 35 21.173 26.309 16.580 1.00 0.00 N ATOM 0 H ARG A 35 24.591 28.642 22.527 1.00 0.00 H new ATOM 0 HA ARG A 35 23.394 25.955 22.728 1.00 0.00 H new ATOM 0 HB2 ARG A 35 23.167 27.488 20.463 1.00 0.00 H new ATOM 0 HB3 ARG A 35 24.797 26.900 20.201 1.00 0.00 H new ATOM 0 HG2 ARG A 35 23.703 25.157 19.171 1.00 0.00 H new ATOM 0 HG3 ARG A 35 23.599 24.532 20.805 1.00 0.00 H new ATOM 0 HD2 ARG A 35 21.344 24.408 20.135 1.00 0.00 H new ATOM 0 HD3 ARG A 35 21.365 25.963 20.944 1.00 0.00 H new ATOM 0 HE ARG A 35 20.941 27.011 18.922 1.00 0.00 H new ATOM 0 HH11 ARG A 35 21.896 23.696 18.190 1.00 0.00 H new ATOM 0 HH12 ARG A 35 21.737 23.959 16.450 1.00 0.00 H new ATOM 0 HH21 ARG A 35 20.949 27.297 16.699 1.00 0.00 H new ATOM 0 HH22 ARG A 35 21.225 25.907 15.644 1.00 0.00 H new ATOM 514 N CYS A 36 25.647 24.806 22.770 1.00 0.00 N ATOM 515 CA CYS A 36 26.968 24.159 22.809 1.00 0.00 C ATOM 516 C CYS A 36 27.445 23.859 21.376 1.00 0.00 C ATOM 517 O CYS A 36 27.271 22.755 20.866 1.00 0.00 O ATOM 518 CB CYS A 36 26.945 22.934 23.735 1.00 0.00 C ATOM 519 SG CYS A 36 27.177 23.397 25.474 1.00 0.00 S ATOM 0 H CYS A 36 24.868 24.175 22.960 1.00 0.00 H new ATOM 0 HA CYS A 36 27.705 24.835 23.242 1.00 0.00 H new ATOM 0 HB2 CYS A 36 25.995 22.411 23.622 1.00 0.00 H new ATOM 0 HB3 CYS A 36 27.729 22.238 23.437 1.00 0.00 H new ATOM 524 N ASP A 37 27.991 24.887 20.720 1.00 0.00 N ATOM 525 CA ASP A 37 28.386 24.910 19.299 1.00 0.00 C ATOM 526 C ASP A 37 29.765 25.585 19.093 1.00 0.00 C ATOM 527 O ASP A 37 30.022 26.224 18.066 1.00 0.00 O ATOM 528 CB ASP A 37 27.263 25.586 18.486 1.00 0.00 C ATOM 529 CG ASP A 37 27.456 25.551 16.963 1.00 0.00 C ATOM 530 OD1 ASP A 37 26.962 26.482 16.282 1.00 0.00 O ATOM 531 OD2 ASP A 37 28.071 24.604 16.421 1.00 0.00 O1- ATOM 0 H ASP A 37 28.181 25.774 21.186 1.00 0.00 H new ATOM 0 HA ASP A 37 28.512 23.889 18.938 1.00 0.00 H new ATOM 0 HB2 ASP A 37 26.317 25.102 18.729 1.00 0.00 H new ATOM 0 HB3 ASP A 37 27.180 26.626 18.803 1.00 0.00 H new ATOM 536 N ARG A 38 30.646 25.518 20.104 1.00 0.00 N ATOM 537 CA ARG A 38 31.982 26.143 20.113 1.00 0.00 C ATOM 538 C ARG A 38 32.947 25.411 21.057 1.00 0.00 C ATOM 539 O ARG A 38 32.504 24.644 21.916 1.00 0.00 O ATOM 540 CB ARG A 38 31.824 27.636 20.494 1.00 0.00 C ATOM 541 CG ARG A 38 32.843 28.595 19.850 1.00 0.00 C ATOM 542 CD ARG A 38 32.898 28.540 18.313 1.00 0.00 C ATOM 543 NE ARG A 38 31.559 28.567 17.688 1.00 0.00 N ATOM 544 CZ ARG A 38 30.988 29.538 16.998 1.00 0.00 C ATOM 545 NH1 ARG A 38 31.577 30.672 16.766 1.00 0.00 N1+ ATOM 546 NH2 ARG A 38 29.798 29.372 16.502 1.00 0.00 N ATOM 0 H ARG A 38 30.443 25.012 20.966 1.00 0.00 H new ATOM 0 HA ARG A 38 32.423 26.069 19.119 1.00 0.00 H new ATOM 0 HB2 ARG A 38 30.821 27.960 20.217 1.00 0.00 H new ATOM 0 HB3 ARG A 38 31.900 27.727 21.578 1.00 0.00 H new ATOM 0 HG2 ARG A 38 32.605 29.614 20.155 1.00 0.00 H new ATOM 0 HG3 ARG A 38 33.834 28.368 20.243 1.00 0.00 H new ATOM 0 HD2 ARG A 38 33.482 29.383 17.945 1.00 0.00 H new ATOM 0 HD3 ARG A 38 33.419 27.633 18.005 1.00 0.00 H new ATOM 0 HE ARG A 38 31.000 27.722 17.805 1.00 0.00 H new ATOM 0 HH11 ARG A 38 32.518 30.840 17.122 1.00 0.00 H new ATOM 0 HH12 ARG A 38 31.099 31.395 16.228 1.00 0.00 H new ATOM 0 HH21 ARG A 38 29.304 28.491 16.645 1.00 0.00 H new ATOM 0 HH22 ARG A 38 29.358 30.123 15.969 1.00 0.00 H new ATOM 560 N THR A 39 34.256 25.647 20.918 1.00 0.00 N ATOM 561 CA THR A 39 35.296 25.010 21.748 1.00 0.00 C ATOM 562 C THR A 39 36.319 25.999 22.321 1.00 0.00 C ATOM 563 O THR A 39 36.675 27.005 21.699 1.00 0.00 O ATOM 564 CB THR A 39 36.015 23.858 21.020 1.00 0.00 C ATOM 565 OG1 THR A 39 36.775 24.325 19.927 1.00 0.00 O ATOM 566 CG2 THR A 39 35.053 22.790 20.498 1.00 0.00 C ATOM 0 H THR A 39 34.631 26.291 20.221 1.00 0.00 H new ATOM 0 HA THR A 39 34.749 24.590 22.592 1.00 0.00 H new ATOM 0 HB THR A 39 36.666 23.413 21.773 1.00 0.00 H new ATOM 0 HG1 THR A 39 37.218 23.568 19.490 1.00 0.00 H new ATOM 0 HG21 THR A 39 35.618 22.005 19.995 1.00 0.00 H new ATOM 0 HG22 THR A 39 34.499 22.360 21.333 1.00 0.00 H new ATOM 0 HG23 THR A 39 34.355 23.242 19.794 1.00 0.00 H new ATOM 574 N ARG A 40 36.800 25.700 23.533 1.00 0.00 N ATOM 575 CA ARG A 40 37.822 26.450 24.279 1.00 0.00 C ATOM 576 C ARG A 40 39.211 26.250 23.656 1.00 0.00 C ATOM 577 O ARG A 40 39.586 25.118 23.350 1.00 0.00 O ATOM 578 CB ARG A 40 37.789 25.950 25.733 1.00 0.00 C ATOM 579 CG ARG A 40 38.540 26.818 26.754 1.00 0.00 C ATOM 580 CD ARG A 40 37.617 27.777 27.522 1.00 0.00 C ATOM 581 NE ARG A 40 37.122 28.891 26.694 1.00 0.00 N ATOM 582 CZ ARG A 40 36.063 29.655 26.904 1.00 0.00 C ATOM 583 NH1 ARG A 40 35.241 29.475 27.898 1.00 0.00 N1+ ATOM 584 NH2 ARG A 40 35.815 30.633 26.084 1.00 0.00 N ATOM 0 H ARG A 40 36.470 24.885 24.049 1.00 0.00 H new ATOM 0 HA ARG A 40 37.613 27.519 24.243 1.00 0.00 H new ATOM 0 HB2 ARG A 40 36.748 25.871 26.047 1.00 0.00 H new ATOM 0 HB3 ARG A 40 38.208 24.944 25.761 1.00 0.00 H new ATOM 0 HG2 ARG A 40 39.054 26.171 27.464 1.00 0.00 H new ATOM 0 HG3 ARG A 40 39.306 27.396 26.237 1.00 0.00 H new ATOM 0 HD2 ARG A 40 36.767 27.218 27.914 1.00 0.00 H new ATOM 0 HD3 ARG A 40 38.155 28.181 28.379 1.00 0.00 H new ATOM 0 HE ARG A 40 37.663 29.099 25.855 1.00 0.00 H new ATOM 0 HH11 ARG A 40 35.400 28.715 28.560 1.00 0.00 H new ATOM 0 HH12 ARG A 40 34.438 30.094 28.015 1.00 0.00 H new ATOM 0 HH21 ARG A 40 36.434 30.803 25.291 1.00 0.00 H new ATOM 0 HH22 ARG A 40 35.002 31.230 26.234 1.00 0.00 H new ATOM 598 N LEU A 41 39.980 27.324 23.475 1.00 0.00 N ATOM 599 CA LEU A 41 41.258 27.293 22.741 1.00 0.00 C ATOM 600 C LEU A 41 42.324 26.472 23.493 1.00 0.00 C ATOM 601 O LEU A 41 42.814 25.465 22.982 1.00 0.00 O ATOM 602 CB LEU A 41 41.707 28.744 22.456 1.00 0.00 C ATOM 603 CG LEU A 41 42.621 28.932 21.227 1.00 0.00 C ATOM 604 CD1 LEU A 41 42.903 30.426 21.045 1.00 0.00 C ATOM 605 CD2 LEU A 41 43.970 28.221 21.346 1.00 0.00 C ATOM 0 H LEU A 41 39.738 28.248 23.833 1.00 0.00 H new ATOM 0 HA LEU A 41 41.121 26.784 21.787 1.00 0.00 H new ATOM 0 HB2 LEU A 41 40.818 29.360 22.322 1.00 0.00 H new ATOM 0 HB3 LEU A 41 42.228 29.123 23.335 1.00 0.00 H new ATOM 0 HG LEU A 41 42.090 28.496 20.381 1.00 0.00 H new ATOM 0 HD11 LEU A 41 43.549 30.572 20.179 1.00 0.00 H new ATOM 0 HD12 LEU A 41 41.964 30.957 20.891 1.00 0.00 H new ATOM 0 HD13 LEU A 41 43.398 30.814 21.935 1.00 0.00 H new ATOM 0 HD21 LEU A 41 44.556 28.399 20.445 1.00 0.00 H new ATOM 0 HD22 LEU A 41 44.509 28.606 22.212 1.00 0.00 H new ATOM 0 HD23 LEU A 41 43.807 27.150 21.467 1.00 0.00 H new ATOM 617 N PHE A 42 42.641 26.857 24.731 1.00 0.00 N ATOM 618 CA PHE A 42 43.697 26.252 25.551 1.00 0.00 C ATOM 619 C PHE A 42 43.196 25.090 26.436 1.00 0.00 C ATOM 620 O PHE A 42 43.596 24.962 27.596 1.00 0.00 O ATOM 621 CB PHE A 42 44.443 27.354 26.326 1.00 0.00 C ATOM 622 CG PHE A 42 45.193 28.328 25.433 1.00 0.00 C ATOM 623 CD1 PHE A 42 44.671 29.608 25.164 1.00 0.00 C ATOM 624 CD2 PHE A 42 46.416 27.941 24.853 1.00 0.00 C ATOM 625 CE1 PHE A 42 45.362 30.487 24.310 1.00 0.00 C ATOM 626 CE2 PHE A 42 47.110 28.822 24.003 1.00 0.00 C ATOM 627 CZ PHE A 42 46.579 30.093 23.728 1.00 0.00 C ATOM 0 H PHE A 42 42.158 27.620 25.206 1.00 0.00 H new ATOM 0 HA PHE A 42 44.415 25.770 24.887 1.00 0.00 H new ATOM 0 HB2 PHE A 42 43.726 27.908 26.932 1.00 0.00 H new ATOM 0 HB3 PHE A 42 45.149 26.888 27.014 1.00 0.00 H new ATOM 0 HD1 PHE A 42 43.739 29.915 25.614 1.00 0.00 H new ATOM 0 HD2 PHE A 42 46.824 26.963 25.061 1.00 0.00 H new ATOM 0 HE1 PHE A 42 44.957 31.466 24.101 1.00 0.00 H new ATOM 0 HE2 PHE A 42 48.049 28.521 23.563 1.00 0.00 H new ATOM 0 HZ PHE A 42 47.106 30.767 23.069 1.00 0.00 H new ATOM 637 N CYS A 43 42.312 24.228 25.917 1.00 0.00 N ATOM 638 CA CYS A 43 41.686 23.127 26.676 1.00 0.00 C ATOM 639 C CYS A 43 42.622 21.947 27.045 1.00 0.00 C ATOM 640 O CYS A 43 42.152 20.920 27.546 1.00 0.00 O ATOM 641 CB CYS A 43 40.436 22.639 25.934 1.00 0.00 C ATOM 642 SG CYS A 43 40.719 21.727 24.397 1.00 0.00 S ATOM 0 H CYS A 43 42.005 24.273 24.945 1.00 0.00 H new ATOM 0 HA CYS A 43 41.416 23.551 27.643 1.00 0.00 H new ATOM 0 HB2 CYS A 43 39.865 22.002 26.609 1.00 0.00 H new ATOM 0 HB3 CYS A 43 39.813 23.504 25.708 1.00 0.00 H new ATOM 647 N THR A 44 43.932 22.074 26.802 1.00 0.00 N ATOM 648 CA THR A 44 44.983 21.151 27.282 1.00 0.00 C ATOM 649 C THR A 44 46.061 21.858 28.114 1.00 0.00 C ATOM 650 O THR A 44 47.010 21.205 28.551 1.00 0.00 O ATOM 651 CB THR A 44 45.630 20.348 26.137 1.00 0.00 C ATOM 652 OG1 THR A 44 46.431 21.176 25.324 1.00 0.00 O ATOM 653 CG2 THR A 44 44.607 19.685 25.214 1.00 0.00 C ATOM 0 H THR A 44 44.308 22.844 26.249 1.00 0.00 H new ATOM 0 HA THR A 44 44.469 20.448 27.937 1.00 0.00 H new ATOM 0 HB THR A 44 46.223 19.580 26.634 1.00 0.00 H new ATOM 0 HG1 THR A 44 46.831 20.642 24.607 1.00 0.00 H new ATOM 0 HG21 THR A 44 45.127 19.136 24.429 1.00 0.00 H new ATOM 0 HG22 THR A 44 43.989 18.997 25.791 1.00 0.00 H new ATOM 0 HG23 THR A 44 43.974 20.450 24.763 1.00 0.00 H new ATOM 661 N GLU A 45 45.950 23.174 28.345 1.00 0.00 N ATOM 662 CA GLU A 45 46.866 23.909 29.226 1.00 0.00 C ATOM 663 C GLU A 45 46.654 23.481 30.691 1.00 0.00 C ATOM 664 O GLU A 45 45.518 23.403 31.171 1.00 0.00 O ATOM 665 CB GLU A 45 46.733 25.431 29.014 1.00 0.00 C ATOM 666 CG GLU A 45 47.735 26.235 29.858 1.00 0.00 C ATOM 667 CD GLU A 45 47.783 27.723 29.477 1.00 0.00 C ATOM 668 OE1 GLU A 45 47.306 28.576 30.271 1.00 0.00 O ATOM 669 OE2 GLU A 45 48.405 28.061 28.436 1.00 0.00 O1- ATOM 0 H GLU A 45 45.224 23.757 27.927 1.00 0.00 H new ATOM 0 HA GLU A 45 47.894 23.656 28.967 1.00 0.00 H new ATOM 0 HB2 GLU A 45 46.884 25.662 27.960 1.00 0.00 H new ATOM 0 HB3 GLU A 45 45.719 25.742 29.266 1.00 0.00 H new ATOM 0 HG2 GLU A 45 47.470 26.144 30.911 1.00 0.00 H new ATOM 0 HG3 GLU A 45 48.729 25.803 29.741 1.00 0.00 H new ATOM 676 N ASP A 46 47.752 23.183 31.392 1.00 0.00 N ATOM 677 CA ASP A 46 47.768 22.703 32.787 1.00 0.00 C ATOM 678 C ASP A 46 47.419 23.779 33.829 1.00 0.00 C ATOM 679 O ASP A 46 47.663 24.988 33.590 1.00 0.00 O ATOM 680 CB ASP A 46 49.130 22.044 33.087 1.00 0.00 C ATOM 681 CG ASP A 46 49.547 20.934 32.111 1.00 0.00 C ATOM 682 OD1 ASP A 46 48.760 20.007 31.788 1.00 0.00 O ATOM 683 OD2 ASP A 46 50.691 20.989 31.604 1.00 0.00 O1- ATOM 684 OXT ASP A 46 46.901 23.409 34.904 1.00 0.00 O1- ATOM 0 H ASP A 46 48.688 23.270 30.996 1.00 0.00 H new ATOM 0 HA ASP A 46 46.971 21.965 32.878 1.00 0.00 H new ATOM 0 HB2 ASP A 46 49.899 22.817 33.083 1.00 0.00 H new ATOM 0 HB3 ASP A 46 49.101 21.628 34.094 1.00 0.00 H new TER 689 ASP A 46