USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 366 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: A 18 ASN : amide:sc= 1.25 K(o=5.4,f=-8.2!) USER MOD Set 1.2: A 22 LYS NZ :NH3+ 145:sc= 2.3 (180deg=0.305) USER MOD Set 1.3: A 35 SER OG : rot 24:sc= 1.81 USER MOD Set 2.1: A 23 ASN : amide:sc= 0.687 K(o=1.4,f=-1.8) USER MOD Set 2.2: A 27 ASN : amide:sc= 0.732 K(o=1.4,f=-1.8!) USER MOD Set 3.1: A 10 THR OG1 : rot 148:sc= 1.17 USER MOD Set 3.2: A 24 GLN : amide:sc= -0.726 K(o=0.44,f=-0.85!) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 136:sc= 1.78 (180deg=0.965) USER MOD Single : A 8 SER OG : rot -82:sc= 0.917 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.813 K(o=0.81,f=-6.8!) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ -145:sc= 2.48 (180deg=1.29) USER MOD Single : A 33 HIS : no HE2:sc= 0.246 K(o=0.25,f=-1.5) USER MOD Single : A 37 ASN : amide:sc= -0.522 K(o=-0.52,f=-1.1) USER MOD Single : A 38 TYR OH : rot -30:sc= 1.25 USER MOD Single : A 43 HIS : no HE2:sc= 0.0502 K(o=0.05,f=-2.2) USER MOD Single : A 44 LYS NZ :NH3+ 143:sc= 3.05 (180deg=1.5) USER MOD Single : A 48 TYR OH : rot -130:sc= 1.22 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -2.464 0.595 4.140 1.00 1.00 N HETATM 2 CA PCA A 1 -2.109 1.000 5.487 1.00 1.00 C HETATM 3 CB PCA A 1 -2.140 -0.304 6.311 1.00 1.00 C HETATM 4 CG PCA A 1 -2.090 -1.419 5.253 1.00 1.00 C HETATM 5 CD PCA A 1 -2.436 -0.713 3.957 1.00 1.00 C HETATM 6 OE PCA A 1 -2.628 -1.281 2.885 1.00 1.00 O HETATM 7 C PCA A 1 -0.740 1.681 5.444 1.00 1.00 C HETATM 8 O PCA A 1 -0.655 2.905 5.441 1.00 1.00 O HETATM 0 H2 PCA A 1 -3.394 0.129 4.151 1.00 1.00 H new HETATM 0 HA PCA A 1 -2.784 1.727 5.939 1.00 1.00 H new HETATM 0 HB2 PCA A 1 -1.292 -0.364 6.994 1.00 1.00 H new HETATM 0 HB3 PCA A 1 -3.043 -0.371 6.918 1.00 1.00 H new HETATM 0 HG2 PCA A 1 -1.103 -1.879 5.205 1.00 1.00 H new HETATM 0 HG3 PCA A 1 -2.802 -2.213 5.477 1.00 1.00 H new ATOM 15 N LYS A 2 0.327 0.882 5.346 1.00 1.00 N ATOM 16 CA LYS A 2 1.673 1.364 5.073 1.00 1.00 C ATOM 17 C LYS A 2 1.621 2.214 3.803 1.00 1.00 C ATOM 18 O LYS A 2 1.105 1.743 2.791 1.00 1.00 O ATOM 19 CB LYS A 2 2.580 0.141 4.858 1.00 1.00 C ATOM 20 CG LYS A 2 4.007 0.493 4.390 1.00 1.00 C ATOM 21 CD LYS A 2 4.633 -0.584 3.488 1.00 1.00 C ATOM 22 CE LYS A 2 3.809 -0.970 2.244 1.00 1.00 C ATOM 23 NZ LYS A 2 3.096 0.168 1.624 1.00 1.00 N ATOM 0 H LYS A 2 0.273 -0.131 5.457 1.00 1.00 H new ATOM 0 HA LYS A 2 2.061 1.964 5.896 1.00 1.00 H new ATOM 0 HB2 LYS A 2 2.643 -0.421 5.790 1.00 1.00 H new ATOM 0 HB3 LYS A 2 2.118 -0.516 4.121 1.00 1.00 H new ATOM 0 HG2 LYS A 2 3.982 1.440 3.850 1.00 1.00 H new ATOM 0 HG3 LYS A 2 4.643 0.640 5.263 1.00 1.00 H new ATOM 0 HD2 LYS A 2 5.612 -0.234 3.160 1.00 1.00 H new ATOM 0 HD3 LYS A 2 4.799 -1.481 4.085 1.00 1.00 H new ATOM 0 HE2 LYS A 2 4.473 -1.417 1.504 1.00 1.00 H new ATOM 0 HE3 LYS A 2 3.083 -1.733 2.523 1.00 1.00 H new ATOM 0 HZ1 LYS A 2 3.207 0.126 0.591 1.00 1.00 H new ATOM 0 HZ2 LYS A 2 2.086 0.118 1.866 1.00 1.00 H new ATOM 0 HZ3 LYS A 2 3.493 1.061 1.978 1.00 1.00 H new ATOM 37 N LEU A 3 2.210 3.409 3.808 1.00 1.00 N ATOM 38 CA LEU A 3 2.205 4.266 2.629 1.00 1.00 C ATOM 39 C LEU A 3 2.876 3.613 1.412 1.00 1.00 C ATOM 40 O LEU A 3 3.749 2.752 1.545 1.00 1.00 O ATOM 41 CB LEU A 3 2.902 5.598 2.917 1.00 1.00 C ATOM 42 CG LEU A 3 2.267 6.452 4.026 1.00 1.00 C ATOM 43 CD1 LEU A 3 3.220 7.607 4.364 1.00 1.00 C ATOM 44 CD2 LEU A 3 0.900 7.006 3.602 1.00 1.00 C ATOM 0 H LEU A 3 2.695 3.803 4.614 1.00 1.00 H new ATOM 0 HA LEU A 3 1.155 4.434 2.389 1.00 1.00 H new ATOM 0 HB2 LEU A 3 3.938 5.395 3.188 1.00 1.00 H new ATOM 0 HB3 LEU A 3 2.922 6.184 1.998 1.00 1.00 H new ATOM 0 HG LEU A 3 2.106 5.824 4.902 1.00 1.00 H new ATOM 0 HD11 LEU A 3 2.782 8.222 5.150 1.00 1.00 H new ATOM 0 HD12 LEU A 3 4.173 7.204 4.707 1.00 1.00 H new ATOM 0 HD13 LEU A 3 3.383 8.216 3.475 1.00 1.00 H new ATOM 0 HD21 LEU A 3 0.483 7.604 4.412 1.00 1.00 H new ATOM 0 HD22 LEU A 3 1.019 7.628 2.715 1.00 1.00 H new ATOM 0 HD23 LEU A 3 0.226 6.179 3.377 1.00 1.00 H new ATOM 56 N CYS A 4 2.457 4.047 0.224 1.00 1.00 N ATOM 57 CA CYS A 4 3.063 3.789 -1.076 1.00 1.00 C ATOM 58 C CYS A 4 3.217 5.159 -1.725 1.00 1.00 C ATOM 59 O CYS A 4 2.349 6.018 -1.542 1.00 1.00 O ATOM 60 CB CYS A 4 2.188 2.903 -1.971 1.00 1.00 C ATOM 61 SG CYS A 4 2.101 1.160 -1.508 1.00 1.00 S ATOM 0 H CYS A 4 1.624 4.630 0.142 1.00 1.00 H new ATOM 0 HA CYS A 4 4.007 3.258 -0.951 1.00 1.00 H new ATOM 0 HB2 CYS A 4 1.177 3.309 -1.974 1.00 1.00 H new ATOM 0 HB3 CYS A 4 2.562 2.970 -2.993 1.00 1.00 H new ATOM 66 N GLU A 5 4.322 5.362 -2.446 1.00 1.00 N ATOM 67 CA GLU A 5 4.657 6.624 -3.084 1.00 1.00 C ATOM 68 C GLU A 5 4.025 6.678 -4.473 1.00 1.00 C ATOM 69 O GLU A 5 4.142 5.723 -5.238 1.00 1.00 O ATOM 70 CB GLU A 5 6.183 6.761 -3.196 1.00 1.00 C ATOM 71 CG GLU A 5 6.880 6.539 -1.847 1.00 1.00 C ATOM 72 CD GLU A 5 8.345 6.960 -1.881 1.00 1.00 C ATOM 73 OE1 GLU A 5 8.770 7.758 -1.047 1.00 1.00 O ATOM 74 OE2 GLU A 5 9.106 6.406 -2.862 1.00 1.00 O ATOM 0 H GLU A 5 5.019 4.634 -2.602 1.00 1.00 H new ATOM 0 HA GLU A 5 4.271 7.447 -2.483 1.00 1.00 H new ATOM 0 HB2 GLU A 5 6.560 6.040 -3.922 1.00 1.00 H new ATOM 0 HB3 GLU A 5 6.431 7.753 -3.574 1.00 1.00 H new ATOM 0 HG2 GLU A 5 6.359 7.103 -1.073 1.00 1.00 H new ATOM 0 HG3 GLU A 5 6.812 5.486 -1.574 1.00 1.00 H new ATOM 82 N ARG A 6 3.381 7.796 -4.806 1.00 1.00 N ATOM 83 CA ARG A 6 2.897 8.110 -6.140 1.00 1.00 C ATOM 84 C ARG A 6 3.280 9.571 -6.401 1.00 1.00 C ATOM 85 O ARG A 6 2.848 10.438 -5.639 1.00 1.00 O ATOM 86 CB ARG A 6 1.369 7.909 -6.191 1.00 1.00 C ATOM 87 CG ARG A 6 0.869 6.988 -7.312 1.00 1.00 C ATOM 88 CD ARG A 6 1.080 7.560 -8.720 1.00 1.00 C ATOM 89 NE ARG A 6 0.704 8.981 -8.806 1.00 1.00 N ATOM 90 CZ ARG A 6 -0.538 9.484 -8.827 1.00 1.00 C ATOM 91 NH1 ARG A 6 -1.600 8.673 -8.845 1.00 1.00 N ATOM 92 NH2 ARG A 6 -0.691 10.809 -8.818 1.00 1.00 N ATOM 0 H ARG A 6 3.177 8.530 -4.128 1.00 1.00 H new ATOM 0 HA ARG A 6 3.332 7.463 -6.902 1.00 1.00 H new ATOM 0 HB2 ARG A 6 1.040 7.503 -5.235 1.00 1.00 H new ATOM 0 HB3 ARG A 6 0.894 8.883 -6.304 1.00 1.00 H new ATOM 0 HG2 ARG A 6 1.382 6.029 -7.238 1.00 1.00 H new ATOM 0 HG3 ARG A 6 -0.193 6.793 -7.164 1.00 1.00 H new ATOM 0 HD2 ARG A 6 2.126 7.445 -9.004 1.00 1.00 H new ATOM 0 HD3 ARG A 6 0.491 6.986 -9.435 1.00 1.00 H new ATOM 0 HE ARG A 6 1.469 9.653 -8.855 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -1.469 7.661 -8.843 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -2.541 9.066 -8.861 1.00 1.00 H new ATOM 0 HH21 ARG A 6 0.128 11.417 -8.796 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -1.627 11.214 -8.834 1.00 1.00 H new ATOM 106 N PRO A 7 4.078 9.892 -7.434 1.00 1.00 N ATOM 107 CA PRO A 7 4.283 11.273 -7.847 1.00 1.00 C ATOM 108 C PRO A 7 2.932 11.985 -7.934 1.00 1.00 C ATOM 109 O PRO A 7 1.981 11.412 -8.474 1.00 1.00 O ATOM 110 CB PRO A 7 4.994 11.191 -9.200 1.00 1.00 C ATOM 111 CG PRO A 7 5.786 9.889 -9.075 1.00 1.00 C ATOM 112 CD PRO A 7 4.836 8.989 -8.283 1.00 1.00 C ATOM 0 HA PRO A 7 4.883 11.849 -7.142 1.00 1.00 H new ATOM 0 HB2 PRO A 7 4.287 11.159 -10.029 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.645 12.048 -9.369 1.00 1.00 H new ATOM 0 HG2 PRO A 7 6.025 9.466 -10.051 1.00 1.00 H new ATOM 0 HG3 PRO A 7 6.731 10.039 -8.553 1.00 1.00 H new ATOM 0 HD2 PRO A 7 4.179 8.428 -8.948 1.00 1.00 H new ATOM 0 HD3 PRO A 7 5.387 8.260 -7.690 1.00 1.00 H new ATOM 120 N SER A 8 2.824 13.181 -7.343 1.00 1.00 N ATOM 121 CA SER A 8 1.546 13.859 -7.164 1.00 1.00 C ATOM 122 C SER A 8 0.707 13.848 -8.442 1.00 1.00 C ATOM 123 O SER A 8 -0.472 13.508 -8.399 1.00 1.00 O ATOM 124 CB SER A 8 1.774 15.285 -6.660 1.00 1.00 C ATOM 125 OG SER A 8 2.663 15.966 -7.524 1.00 1.00 O ATOM 0 H SER A 8 3.622 13.701 -6.978 1.00 1.00 H new ATOM 0 HA SER A 8 0.977 13.310 -6.413 1.00 1.00 H new ATOM 0 HB2 SER A 8 0.824 15.818 -6.608 1.00 1.00 H new ATOM 0 HB3 SER A 8 2.182 15.262 -5.649 1.00 1.00 H new ATOM 0 HG SER A 8 3.586 15.730 -7.296 1.00 1.00 H new ATOM 131 N GLY A 9 1.308 14.191 -9.582 1.00 1.00 N ATOM 132 CA GLY A 9 0.599 14.270 -10.853 1.00 1.00 C ATOM 133 C GLY A 9 0.082 15.687 -11.068 1.00 1.00 C ATOM 134 O GLY A 9 0.041 16.164 -12.198 1.00 1.00 O ATOM 0 H GLY A 9 2.300 14.421 -9.647 1.00 1.00 H new ATOM 0 HA2 GLY A 9 1.264 13.988 -11.669 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -0.232 13.565 -10.861 1.00 1.00 H new ATOM 138 N THR A 10 -0.225 16.390 -9.976 1.00 1.00 N ATOM 139 CA THR A 10 -0.566 17.793 -9.996 1.00 1.00 C ATOM 140 C THR A 10 0.734 18.591 -10.016 1.00 1.00 C ATOM 141 O THR A 10 0.854 19.545 -10.781 1.00 1.00 O ATOM 142 CB THR A 10 -1.347 18.117 -8.714 1.00 1.00 C ATOM 143 OG1 THR A 10 -0.828 17.387 -7.616 1.00 1.00 O ATOM 144 CG2 THR A 10 -2.826 17.760 -8.822 1.00 1.00 C ATOM 0 H THR A 10 -0.241 15.982 -9.041 1.00 1.00 H new ATOM 0 HA THR A 10 -1.171 18.041 -10.868 1.00 1.00 H new ATOM 0 HB THR A 10 -1.241 19.192 -8.568 1.00 1.00 H new ATOM 0 HG1 THR A 10 -0.926 17.915 -6.796 1.00 1.00 H new ATOM 0 HG21 THR A 10 -3.330 18.010 -7.888 1.00 1.00 H new ATOM 0 HG22 THR A 10 -3.277 18.322 -9.639 1.00 1.00 H new ATOM 0 HG23 THR A 10 -2.929 16.692 -9.016 1.00 1.00 H new ATOM 152 N TRP A 11 1.704 18.214 -9.173 1.00 1.00 N ATOM 153 CA TRP A 11 2.918 18.983 -8.967 1.00 1.00 C ATOM 154 C TRP A 11 4.156 18.114 -9.202 1.00 1.00 C ATOM 155 O TRP A 11 5.008 17.921 -8.331 1.00 1.00 O ATOM 156 CB TRP A 11 2.827 19.653 -7.598 1.00 1.00 C ATOM 157 CG TRP A 11 3.796 20.753 -7.310 1.00 1.00 C ATOM 158 CD1 TRP A 11 4.846 21.142 -8.066 1.00 1.00 C ATOM 159 CD2 TRP A 11 3.774 21.654 -6.172 1.00 1.00 C ATOM 160 NE1 TRP A 11 5.466 22.223 -7.482 1.00 1.00 N ATOM 161 CE2 TRP A 11 4.843 22.583 -6.304 1.00 1.00 C ATOM 162 CE3 TRP A 11 2.946 21.776 -5.040 1.00 1.00 C ATOM 163 CZ2 TRP A 11 5.086 23.574 -5.344 1.00 1.00 C ATOM 164 CZ3 TRP A 11 3.195 22.745 -4.058 1.00 1.00 C ATOM 165 CH2 TRP A 11 4.292 23.609 -4.185 1.00 1.00 C ATOM 0 H TRP A 11 1.659 17.361 -8.616 1.00 1.00 H new ATOM 0 HA TRP A 11 3.024 19.784 -9.698 1.00 1.00 H new ATOM 0 HB2 TRP A 11 1.819 20.052 -7.484 1.00 1.00 H new ATOM 0 HB3 TRP A 11 2.953 18.884 -6.836 1.00 1.00 H new ATOM 0 HD1 TRP A 11 5.153 20.675 -8.990 1.00 1.00 H new ATOM 0 HE1 TRP A 11 6.281 22.697 -7.870 1.00 1.00 H new ATOM 0 HE3 TRP A 11 2.103 21.111 -4.926 1.00 1.00 H new ATOM 0 HZ2 TRP A 11 5.872 24.300 -5.492 1.00 1.00 H new ATOM 0 HZ3 TRP A 11 2.541 22.826 -3.202 1.00 1.00 H new ATOM 0 HH2 TRP A 11 4.527 24.302 -3.391 1.00 1.00 H new ATOM 176 N SER A 12 4.293 17.672 -10.452 1.00 1.00 N ATOM 177 CA SER A 12 5.450 16.928 -10.931 1.00 1.00 C ATOM 178 C SER A 12 6.545 17.879 -11.448 1.00 1.00 C ATOM 179 O SER A 12 7.590 17.421 -11.920 1.00 1.00 O ATOM 180 CB SER A 12 4.972 15.969 -12.027 1.00 1.00 C ATOM 181 OG SER A 12 3.891 15.194 -11.536 1.00 1.00 O ATOM 0 H SER A 12 3.587 17.826 -11.172 1.00 1.00 H new ATOM 0 HA SER A 12 5.896 16.360 -10.115 1.00 1.00 H new ATOM 0 HB2 SER A 12 4.660 16.531 -12.907 1.00 1.00 H new ATOM 0 HB3 SER A 12 5.789 15.318 -12.338 1.00 1.00 H new ATOM 0 HG SER A 12 3.583 14.581 -12.236 1.00 1.00 H new ATOM 187 N GLY A 13 6.310 19.194 -11.343 1.00 1.00 N ATOM 188 CA GLY A 13 7.295 20.240 -11.574 1.00 1.00 C ATOM 189 C GLY A 13 8.257 20.351 -10.392 1.00 1.00 C ATOM 190 O GLY A 13 8.383 19.420 -9.599 1.00 1.00 O ATOM 0 H GLY A 13 5.395 19.563 -11.086 1.00 1.00 H new ATOM 0 HA2 GLY A 13 7.854 20.024 -12.485 1.00 1.00 H new ATOM 0 HA3 GLY A 13 6.790 21.194 -11.728 1.00 1.00 H new ATOM 194 N VAL A 14 8.931 21.499 -10.271 1.00 1.00 N ATOM 195 CA VAL A 14 9.839 21.762 -9.163 1.00 1.00 C ATOM 196 C VAL A 14 9.005 21.897 -7.888 1.00 1.00 C ATOM 197 O VAL A 14 8.113 22.742 -7.842 1.00 1.00 O ATOM 198 CB VAL A 14 10.651 23.048 -9.402 1.00 1.00 C ATOM 199 CG1 VAL A 14 11.876 23.063 -8.479 1.00 1.00 C ATOM 200 CG2 VAL A 14 11.119 23.205 -10.856 1.00 1.00 C ATOM 0 H VAL A 14 8.859 22.267 -10.939 1.00 1.00 H new ATOM 0 HA VAL A 14 10.549 20.940 -9.072 1.00 1.00 H new ATOM 0 HB VAL A 14 9.986 23.883 -9.183 1.00 1.00 H new ATOM 0 HG11 VAL A 14 12.449 23.974 -8.650 1.00 1.00 H new ATOM 0 HG12 VAL A 14 11.549 23.030 -7.440 1.00 1.00 H new ATOM 0 HG13 VAL A 14 12.502 22.196 -8.690 1.00 1.00 H new ATOM 0 HG21 VAL A 14 11.685 24.131 -10.958 1.00 1.00 H new ATOM 0 HG22 VAL A 14 11.752 22.360 -11.128 1.00 1.00 H new ATOM 0 HG23 VAL A 14 10.252 23.235 -11.516 1.00 1.00 H new ATOM 210 N CYS A 15 9.272 21.091 -6.859 1.00 1.00 N ATOM 211 CA CYS A 15 8.387 21.035 -5.692 1.00 1.00 C ATOM 212 C CYS A 15 8.534 22.278 -4.816 1.00 1.00 C ATOM 213 O CYS A 15 7.575 22.699 -4.178 1.00 1.00 O ATOM 214 CB CYS A 15 8.614 19.781 -4.834 1.00 1.00 C ATOM 215 SG CYS A 15 9.234 20.086 -3.158 1.00 1.00 S ATOM 0 H CYS A 15 10.083 20.475 -6.808 1.00 1.00 H new ATOM 0 HA CYS A 15 7.374 20.993 -6.093 1.00 1.00 H new ATOM 0 HB2 CYS A 15 7.673 19.236 -4.761 1.00 1.00 H new ATOM 0 HB3 CYS A 15 9.319 19.131 -5.351 1.00 1.00 H new ATOM 220 N GLY A 16 9.748 22.820 -4.701 1.00 1.00 N ATOM 221 CA GLY A 16 10.008 23.976 -3.855 1.00 1.00 C ATOM 222 C GLY A 16 10.012 23.653 -2.354 1.00 1.00 C ATOM 223 O GLY A 16 10.928 24.077 -1.652 1.00 1.00 O ATOM 0 H GLY A 16 10.571 22.469 -5.190 1.00 1.00 H new ATOM 0 HA2 GLY A 16 10.972 24.406 -4.128 1.00 1.00 H new ATOM 0 HA3 GLY A 16 9.253 24.737 -4.052 1.00 1.00 H new ATOM 227 N ASN A 17 9.002 22.944 -1.832 1.00 1.00 N ATOM 228 CA ASN A 17 8.820 22.780 -0.394 1.00 1.00 C ATOM 229 C ASN A 17 7.878 21.625 -0.021 1.00 1.00 C ATOM 230 O ASN A 17 6.767 21.517 -0.541 1.00 1.00 O ATOM 231 CB ASN A 17 8.285 24.089 0.200 1.00 1.00 C ATOM 232 CG ASN A 17 7.964 23.926 1.678 1.00 1.00 C ATOM 233 OD1 ASN A 17 6.813 23.714 2.047 1.00 1.00 O ATOM 234 ND2 ASN A 17 8.977 23.980 2.536 1.00 1.00 N ATOM 0 H ASN A 17 8.295 22.473 -2.396 1.00 1.00 H new ATOM 0 HA ASN A 17 9.796 22.530 0.021 1.00 1.00 H new ATOM 0 HB2 ASN A 17 9.023 24.880 0.070 1.00 1.00 H new ATOM 0 HB3 ASN A 17 7.389 24.397 -0.339 1.00 1.00 H new ATOM 0 HD21 ASN A 17 8.809 23.843 3.533 1.00 1.00 H new ATOM 0 HD22 ASN A 17 9.923 24.158 2.198 1.00 1.00 H new ATOM 241 N ASN A 18 8.324 20.812 0.947 1.00 1.00 N ATOM 242 CA ASN A 18 7.609 19.684 1.524 1.00 1.00 C ATOM 243 C ASN A 18 6.176 20.031 1.912 1.00 1.00 C ATOM 244 O ASN A 18 5.230 19.406 1.447 1.00 1.00 O ATOM 245 CB ASN A 18 8.358 19.218 2.778 1.00 1.00 C ATOM 246 CG ASN A 18 7.757 17.919 3.293 1.00 1.00 C ATOM 247 OD1 ASN A 18 6.678 17.897 3.883 1.00 1.00 O ATOM 248 ND2 ASN A 18 8.430 16.808 3.049 1.00 1.00 N ATOM 0 H ASN A 18 9.245 20.938 1.366 1.00 1.00 H new ATOM 0 HA ASN A 18 7.564 18.901 0.767 1.00 1.00 H new ATOM 0 HB2 ASN A 18 9.414 19.073 2.548 1.00 1.00 H new ATOM 0 HB3 ASN A 18 8.302 19.985 3.550 1.00 1.00 H new ATOM 0 HD21 ASN A 18 8.056 15.908 3.352 1.00 1.00 H new ATOM 0 HD22 ASN A 18 9.323 16.850 2.558 1.00 1.00 H new ATOM 255 N ASN A 19 6.035 20.984 2.828 1.00 1.00 N ATOM 256 CA ASN A 19 4.748 21.360 3.401 1.00 1.00 C ATOM 257 C ASN A 19 3.764 21.833 2.332 1.00 1.00 C ATOM 258 O ASN A 19 2.618 21.385 2.306 1.00 1.00 O ATOM 259 CB ASN A 19 4.913 22.412 4.500 1.00 1.00 C ATOM 260 CG ASN A 19 3.552 22.737 5.108 1.00 1.00 C ATOM 261 OD1 ASN A 19 3.021 21.954 5.889 1.00 1.00 O ATOM 262 ND2 ASN A 19 2.967 23.874 4.746 1.00 1.00 N ATOM 0 H ASN A 19 6.819 21.522 3.197 1.00 1.00 H new ATOM 0 HA ASN A 19 4.327 20.463 3.855 1.00 1.00 H new ATOM 0 HB2 ASN A 19 5.588 22.043 5.272 1.00 1.00 H new ATOM 0 HB3 ASN A 19 5.363 23.315 4.088 1.00 1.00 H new ATOM 0 HD21 ASN A 19 2.050 24.117 5.120 1.00 1.00 H new ATOM 0 HD22 ASN A 19 3.435 24.504 4.094 1.00 1.00 H new ATOM 269 N ALA A 20 4.206 22.729 1.448 1.00 1.00 N ATOM 270 CA ALA A 20 3.378 23.181 0.339 1.00 1.00 C ATOM 271 C ALA A 20 2.904 21.981 -0.472 1.00 1.00 C ATOM 272 O ALA A 20 1.702 21.805 -0.671 1.00 1.00 O ATOM 273 CB ALA A 20 4.148 24.141 -0.563 1.00 1.00 C ATOM 0 H ALA A 20 5.133 23.153 1.482 1.00 1.00 H new ATOM 0 HA ALA A 20 2.517 23.710 0.747 1.00 1.00 H new ATOM 0 HB1 ALA A 20 3.506 24.463 -1.383 1.00 1.00 H new ATOM 0 HB2 ALA A 20 4.462 25.010 0.015 1.00 1.00 H new ATOM 0 HB3 ALA A 20 5.026 23.636 -0.966 1.00 1.00 H new ATOM 279 N CYS A 21 3.858 21.156 -0.919 1.00 1.00 N ATOM 280 CA CYS A 21 3.566 19.952 -1.680 1.00 1.00 C ATOM 281 C CYS A 21 2.510 19.101 -0.970 1.00 1.00 C ATOM 282 O CYS A 21 1.502 18.733 -1.570 1.00 1.00 O ATOM 283 CB CYS A 21 4.842 19.128 -1.878 1.00 1.00 C ATOM 284 SG CYS A 21 4.552 17.355 -2.104 1.00 1.00 S ATOM 0 H CYS A 21 4.853 21.311 -0.759 1.00 1.00 H new ATOM 0 HA CYS A 21 3.176 20.253 -2.652 1.00 1.00 H new ATOM 0 HB2 CYS A 21 5.377 19.511 -2.747 1.00 1.00 H new ATOM 0 HB3 CYS A 21 5.492 19.271 -1.015 1.00 1.00 H new ATOM 289 N LYS A 22 2.766 18.790 0.304 1.00 1.00 N ATOM 290 CA LYS A 22 1.926 17.974 1.163 1.00 1.00 C ATOM 291 C LYS A 22 0.497 18.488 1.126 1.00 1.00 C ATOM 292 O LYS A 22 -0.426 17.766 0.733 1.00 1.00 O ATOM 293 CB LYS A 22 2.496 18.015 2.591 1.00 1.00 C ATOM 294 CG LYS A 22 1.647 17.241 3.610 1.00 1.00 C ATOM 295 CD LYS A 22 2.151 17.352 5.065 1.00 1.00 C ATOM 296 CE LYS A 22 3.660 17.573 5.268 1.00 1.00 C ATOM 297 NZ LYS A 22 4.501 16.481 4.741 1.00 1.00 N ATOM 0 H LYS A 22 3.606 19.120 0.780 1.00 1.00 H new ATOM 0 HA LYS A 22 1.917 16.941 0.815 1.00 1.00 H new ATOM 0 HB2 LYS A 22 3.505 17.603 2.583 1.00 1.00 H new ATOM 0 HB3 LYS A 22 2.578 19.054 2.912 1.00 1.00 H new ATOM 0 HG2 LYS A 22 0.621 17.606 3.564 1.00 1.00 H new ATOM 0 HG3 LYS A 22 1.625 16.189 3.324 1.00 1.00 H new ATOM 0 HD2 LYS A 22 1.621 18.175 5.545 1.00 1.00 H new ATOM 0 HD3 LYS A 22 1.869 16.440 5.592 1.00 1.00 H new ATOM 0 HE2 LYS A 22 3.949 18.506 4.785 1.00 1.00 H new ATOM 0 HE3 LYS A 22 3.860 17.691 6.333 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 5.386 16.876 4.363 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 4.719 15.811 5.506 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 3.991 15.986 3.982 1.00 1.00 H new ATOM 311 N ASN A 23 0.348 19.738 1.576 1.00 1.00 N ATOM 312 CA ASN A 23 -0.941 20.386 1.665 1.00 1.00 C ATOM 313 C ASN A 23 -1.610 20.278 0.305 1.00 1.00 C ATOM 314 O ASN A 23 -2.639 19.626 0.186 1.00 1.00 O ATOM 315 CB ASN A 23 -0.779 21.853 2.095 1.00 1.00 C ATOM 316 CG ASN A 23 -2.013 22.710 1.792 1.00 1.00 C ATOM 317 OD1 ASN A 23 -3.155 22.281 1.938 1.00 1.00 O ATOM 318 ND2 ASN A 23 -1.798 23.946 1.349 1.00 1.00 N ATOM 0 H ASN A 23 1.126 20.320 1.886 1.00 1.00 H new ATOM 0 HA ASN A 23 -1.561 19.902 2.419 1.00 1.00 H new ATOM 0 HB2 ASN A 23 -0.572 21.891 3.164 1.00 1.00 H new ATOM 0 HB3 ASN A 23 0.086 22.280 1.588 1.00 1.00 H new ATOM 0 HD21 ASN A 23 -2.587 24.552 1.125 1.00 1.00 H new ATOM 0 HD22 ASN A 23 -0.844 24.287 1.233 1.00 1.00 H new ATOM 325 N GLN A 24 -0.989 20.860 -0.725 1.00 1.00 N ATOM 326 CA GLN A 24 -1.492 20.818 -2.087 1.00 1.00 C ATOM 327 C GLN A 24 -1.991 19.425 -2.451 1.00 1.00 C ATOM 328 O GLN A 24 -3.134 19.308 -2.883 1.00 1.00 O ATOM 329 CB GLN A 24 -0.416 21.366 -3.038 1.00 1.00 C ATOM 330 CG GLN A 24 -0.765 21.253 -4.531 1.00 1.00 C ATOM 331 CD GLN A 24 -0.598 19.847 -5.112 1.00 1.00 C ATOM 332 OE1 GLN A 24 -1.437 19.381 -5.873 1.00 1.00 O ATOM 333 NE2 GLN A 24 0.475 19.142 -4.765 1.00 1.00 N ATOM 0 H GLN A 24 -0.115 21.377 -0.628 1.00 1.00 H new ATOM 0 HA GLN A 24 -2.367 21.461 -2.184 1.00 1.00 H new ATOM 0 HB2 GLN A 24 -0.237 22.414 -2.798 1.00 1.00 H new ATOM 0 HB3 GLN A 24 0.517 20.834 -2.855 1.00 1.00 H new ATOM 0 HG2 GLN A 24 -1.797 21.573 -4.676 1.00 1.00 H new ATOM 0 HG3 GLN A 24 -0.135 21.943 -5.093 1.00 1.00 H new ATOM 0 HE21 GLN A 24 1.165 19.543 -4.130 1.00 1.00 H new ATOM 0 HE22 GLN A 24 0.608 18.200 -5.134 1.00 1.00 H new ATOM 342 N CYS A 25 -1.185 18.376 -2.261 1.00 1.00 N ATOM 343 CA CYS A 25 -1.618 17.051 -2.670 1.00 1.00 C ATOM 344 C CYS A 25 -2.916 16.667 -1.978 1.00 1.00 C ATOM 345 O CYS A 25 -3.900 16.383 -2.652 1.00 1.00 O ATOM 346 CB CYS A 25 -0.594 15.948 -2.425 1.00 1.00 C ATOM 347 SG CYS A 25 -1.229 14.418 -3.150 1.00 1.00 S ATOM 0 H CYS A 25 -0.258 18.421 -1.839 1.00 1.00 H new ATOM 0 HA CYS A 25 -1.757 17.128 -3.748 1.00 1.00 H new ATOM 0 HB2 CYS A 25 0.364 16.212 -2.873 1.00 1.00 H new ATOM 0 HB3 CYS A 25 -0.422 15.820 -1.356 1.00 1.00 H new ATOM 352 N ILE A 26 -2.929 16.646 -0.640 1.00 1.00 N ATOM 353 CA ILE A 26 -4.102 16.127 0.066 1.00 1.00 C ATOM 354 C ILE A 26 -5.283 17.108 0.004 1.00 1.00 C ATOM 355 O ILE A 26 -6.443 16.735 0.215 1.00 1.00 O ATOM 356 CB ILE A 26 -3.723 15.741 1.507 1.00 1.00 C ATOM 357 CG1 ILE A 26 -3.418 16.964 2.391 1.00 1.00 C ATOM 358 CG2 ILE A 26 -2.534 14.772 1.469 1.00 1.00 C ATOM 359 CD1 ILE A 26 -2.878 16.575 3.771 1.00 1.00 C ATOM 0 H ILE A 26 -2.168 16.970 -0.043 1.00 1.00 H new ATOM 0 HA ILE A 26 -4.442 15.222 -0.438 1.00 1.00 H new ATOM 0 HB ILE A 26 -4.583 15.252 1.965 1.00 1.00 H new ATOM 0 HG12 ILE A 26 -2.690 17.600 1.886 1.00 1.00 H new ATOM 0 HG13 ILE A 26 -4.326 17.554 2.514 1.00 1.00 H new ATOM 0 HG21 ILE A 26 -2.259 14.493 2.486 1.00 1.00 H new ATOM 0 HG22 ILE A 26 -2.811 13.878 0.910 1.00 1.00 H new ATOM 0 HG23 ILE A 26 -1.686 15.255 0.983 1.00 1.00 H new ATOM 0 HD11 ILE A 26 -2.680 17.476 4.352 1.00 1.00 H new ATOM 0 HD12 ILE A 26 -3.615 15.963 4.291 1.00 1.00 H new ATOM 0 HD13 ILE A 26 -1.954 16.009 3.654 1.00 1.00 H new ATOM 371 N ASN A 27 -4.997 18.364 -0.343 1.00 1.00 N ATOM 372 CA ASN A 27 -5.982 19.426 -0.431 1.00 1.00 C ATOM 373 C ASN A 27 -6.709 19.299 -1.764 1.00 1.00 C ATOM 374 O ASN A 27 -7.930 19.140 -1.782 1.00 1.00 O ATOM 375 CB ASN A 27 -5.255 20.759 -0.243 1.00 1.00 C ATOM 376 CG ASN A 27 -6.165 21.963 -0.075 1.00 1.00 C ATOM 377 OD1 ASN A 27 -7.218 22.062 -0.694 1.00 1.00 O ATOM 378 ND2 ASN A 27 -5.746 22.898 0.776 1.00 1.00 N ATOM 0 H ASN A 27 -4.052 18.671 -0.574 1.00 1.00 H new ATOM 0 HA ASN A 27 -6.743 19.363 0.347 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -4.609 20.684 0.632 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -4.607 20.928 -1.103 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -6.308 23.735 0.932 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -4.863 22.777 1.272 1.00 1.00 H new ATOM 385 N LEU A 28 -5.958 19.256 -2.866 1.00 1.00 N ATOM 386 CA LEU A 28 -6.495 19.007 -4.195 1.00 1.00 C ATOM 387 C LEU A 28 -6.954 17.548 -4.286 1.00 1.00 C ATOM 388 O LEU A 28 -8.144 17.266 -4.121 1.00 1.00 O ATOM 389 CB LEU A 28 -5.461 19.388 -5.270 1.00 1.00 C ATOM 390 CG LEU A 28 -5.504 20.881 -5.640 1.00 1.00 C ATOM 391 CD1 LEU A 28 -5.162 21.798 -4.460 1.00 1.00 C ATOM 392 CD2 LEU A 28 -4.523 21.144 -6.789 1.00 1.00 C ATOM 0 H LEU A 28 -4.948 19.396 -2.855 1.00 1.00 H new ATOM 0 HA LEU A 28 -7.367 19.635 -4.378 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -4.463 19.136 -4.912 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -5.638 18.792 -6.165 1.00 1.00 H new ATOM 0 HG LEU A 28 -6.526 21.111 -5.939 1.00 1.00 H new ATOM 0 HD11 LEU A 28 -5.209 22.838 -4.782 1.00 1.00 H new ATOM 0 HD12 LEU A 28 -5.877 21.635 -3.654 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -4.157 21.573 -4.104 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -4.549 22.201 -7.055 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -3.515 20.874 -6.475 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -4.807 20.545 -7.654 1.00 1.00 H new ATOM 404 N GLU A 29 -6.038 16.586 -4.422 1.00 1.00 N ATOM 405 CA GLU A 29 -6.432 15.189 -4.564 1.00 1.00 C ATOM 406 C GLU A 29 -6.597 14.612 -3.157 1.00 1.00 C ATOM 407 O GLU A 29 -6.491 15.331 -2.168 1.00 1.00 O ATOM 408 CB GLU A 29 -5.488 14.398 -5.495 1.00 1.00 C ATOM 409 CG GLU A 29 -3.998 14.389 -5.132 1.00 1.00 C ATOM 410 CD GLU A 29 -3.216 15.543 -5.759 1.00 1.00 C ATOM 411 OE1 GLU A 29 -3.597 16.698 -5.605 1.00 1.00 O ATOM 412 OE2 GLU A 29 -2.120 15.198 -6.486 1.00 1.00 O ATOM 0 H GLU A 29 -5.031 16.749 -4.436 1.00 1.00 H new ATOM 0 HA GLU A 29 -7.390 15.104 -5.077 1.00 1.00 H new ATOM 0 HB2 GLU A 29 -5.834 13.365 -5.530 1.00 1.00 H new ATOM 0 HB3 GLU A 29 -5.589 14.802 -6.502 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -3.895 14.436 -4.048 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -3.559 13.445 -5.453 1.00 1.00 H new ATOM 420 N LYS A 30 -6.993 13.345 -3.049 1.00 1.00 N ATOM 421 CA LYS A 30 -7.459 12.737 -1.804 1.00 1.00 C ATOM 422 C LYS A 30 -6.503 11.730 -1.165 1.00 1.00 C ATOM 423 O LYS A 30 -6.945 10.867 -0.408 1.00 1.00 O ATOM 424 CB LYS A 30 -8.932 12.329 -1.939 1.00 1.00 C ATOM 425 CG LYS A 30 -9.806 13.591 -2.138 1.00 1.00 C ATOM 426 CD LYS A 30 -9.953 14.445 -0.857 1.00 1.00 C ATOM 427 CE LYS A 30 -9.998 15.969 -1.090 1.00 1.00 C ATOM 428 NZ LYS A 30 -8.704 16.567 -1.498 1.00 1.00 N ATOM 0 H LYS A 30 -6.999 12.700 -3.839 1.00 1.00 H new ATOM 0 HA LYS A 30 -7.435 13.498 -1.024 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -9.056 11.652 -2.784 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -9.253 11.789 -1.048 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -9.371 14.205 -2.927 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -10.796 13.288 -2.479 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -10.865 14.145 -0.341 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -9.121 14.219 -0.191 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -10.742 16.185 -1.857 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -10.335 16.454 -0.174 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -8.616 17.518 -1.086 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -7.923 15.969 -1.160 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -8.664 16.634 -2.535 1.00 1.00 H new ATOM 442 N ALA A 31 -5.233 11.753 -1.584 1.00 1.00 N ATOM 443 CA ALA A 31 -4.123 11.041 -0.947 1.00 1.00 C ATOM 444 C ALA A 31 -4.065 11.251 0.583 1.00 1.00 C ATOM 445 O ALA A 31 -5.037 11.685 1.202 1.00 1.00 O ATOM 446 CB ALA A 31 -2.832 11.552 -1.583 1.00 1.00 C ATOM 0 H ALA A 31 -4.941 12.286 -2.403 1.00 1.00 H new ATOM 0 HA ALA A 31 -4.263 9.971 -1.102 1.00 1.00 H new ATOM 0 HB1 ALA A 31 -1.979 11.044 -1.133 1.00 1.00 H new ATOM 0 HB2 ALA A 31 -2.850 11.352 -2.654 1.00 1.00 H new ATOM 0 HB3 ALA A 31 -2.744 12.626 -1.416 1.00 1.00 H new ATOM 452 N ARG A 32 -2.943 10.919 1.236 1.00 1.00 N ATOM 453 CA ARG A 32 -2.900 10.894 2.698 1.00 1.00 C ATOM 454 C ARG A 32 -1.680 11.620 3.252 1.00 1.00 C ATOM 455 O ARG A 32 -1.803 12.435 4.165 1.00 1.00 O ATOM 456 CB ARG A 32 -3.030 9.437 3.159 1.00 1.00 C ATOM 457 CG ARG A 32 -3.823 9.236 4.459 1.00 1.00 C ATOM 458 CD ARG A 32 -5.209 9.913 4.474 1.00 1.00 C ATOM 459 NE ARG A 32 -5.891 9.845 3.166 1.00 1.00 N ATOM 460 CZ ARG A 32 -6.614 8.815 2.703 1.00 1.00 C ATOM 461 NH1 ARG A 32 -6.767 7.715 3.450 1.00 1.00 N ATOM 462 NH2 ARG A 32 -7.172 8.882 1.493 1.00 1.00 N ATOM 0 H ARG A 32 -2.066 10.668 0.780 1.00 1.00 H new ATOM 0 HA ARG A 32 -3.741 11.453 3.109 1.00 1.00 H new ATOM 0 HB2 ARG A 32 -3.509 8.862 2.366 1.00 1.00 H new ATOM 0 HB3 ARG A 32 -2.030 9.024 3.293 1.00 1.00 H new ATOM 0 HG2 ARG A 32 -3.953 8.167 4.629 1.00 1.00 H new ATOM 0 HG3 ARG A 32 -3.235 9.622 5.292 1.00 1.00 H new ATOM 0 HD2 ARG A 32 -5.833 9.436 5.230 1.00 1.00 H new ATOM 0 HD3 ARG A 32 -5.096 10.957 4.766 1.00 1.00 H new ATOM 0 HE ARG A 32 -5.804 10.659 2.557 1.00 1.00 H new ATOM 0 HH11 ARG A 32 -6.334 7.660 4.372 1.00 1.00 H new ATOM 0 HH12 ARG A 32 -7.317 6.932 3.098 1.00 1.00 H new ATOM 0 HH21 ARG A 32 -7.049 9.717 0.920 1.00 1.00 H new ATOM 0 HH22 ARG A 32 -7.722 8.098 1.141 1.00 1.00 H new ATOM 476 N HIS A 33 -0.485 11.255 2.801 1.00 1.00 N ATOM 477 CA HIS A 33 0.717 12.033 3.049 1.00 1.00 C ATOM 478 C HIS A 33 1.162 12.692 1.747 1.00 1.00 C ATOM 479 O HIS A 33 0.674 12.355 0.671 1.00 1.00 O ATOM 480 CB HIS A 33 1.782 11.164 3.724 1.00 1.00 C ATOM 481 CG HIS A 33 1.692 11.189 5.223 1.00 1.00 C ATOM 482 ND1 HIS A 33 0.522 11.495 5.907 1.00 1.00 N ATOM 483 CD2 HIS A 33 2.641 10.972 6.191 1.00 1.00 C ATOM 484 CE1 HIS A 33 0.809 11.443 7.218 1.00 1.00 C ATOM 485 NE2 HIS A 33 2.088 11.138 7.457 1.00 1.00 N ATOM 0 H HIS A 33 -0.325 10.410 2.253 1.00 1.00 H new ATOM 0 HA HIS A 33 0.524 12.843 3.753 1.00 1.00 H new ATOM 0 HB2 HIS A 33 1.679 10.136 3.376 1.00 1.00 H new ATOM 0 HB3 HIS A 33 2.771 11.507 3.419 1.00 1.00 H new ATOM 0 HD1 HIS A 33 -0.383 11.717 5.492 1.00 1.00 H new ATOM 0 HD2 HIS A 33 3.671 10.710 5.997 1.00 1.00 H new ATOM 0 HE1 HIS A 33 0.083 11.628 7.996 1.00 1.00 H new ATOM 493 N GLY A 34 2.124 13.604 1.843 1.00 1.00 N ATOM 494 CA GLY A 34 2.815 14.170 0.704 1.00 1.00 C ATOM 495 C GLY A 34 4.109 14.773 1.225 1.00 1.00 C ATOM 496 O GLY A 34 4.168 15.131 2.405 1.00 1.00 O ATOM 0 H GLY A 34 2.447 13.974 2.737 1.00 1.00 H new ATOM 0 HA2 GLY A 34 3.020 13.403 -0.043 1.00 1.00 H new ATOM 0 HA3 GLY A 34 2.202 14.931 0.220 1.00 1.00 H new ATOM 500 N SER A 35 5.159 14.799 0.406 1.00 1.00 N ATOM 501 CA SER A 35 6.485 15.269 0.777 1.00 1.00 C ATOM 502 C SER A 35 7.317 15.434 -0.491 1.00 1.00 C ATOM 503 O SER A 35 6.856 15.143 -1.592 1.00 1.00 O ATOM 504 CB SER A 35 7.146 14.285 1.761 1.00 1.00 C ATOM 505 OG SER A 35 6.709 14.572 3.076 1.00 1.00 O ATOM 0 H SER A 35 5.105 14.483 -0.562 1.00 1.00 H new ATOM 0 HA SER A 35 6.414 16.232 1.282 1.00 1.00 H new ATOM 0 HB2 SER A 35 6.888 13.260 1.496 1.00 1.00 H new ATOM 0 HB3 SER A 35 8.231 14.367 1.700 1.00 1.00 H new ATOM 0 HG SER A 35 5.847 15.037 3.040 1.00 1.00 H new ATOM 511 N CYS A 36 8.546 15.915 -0.331 1.00 1.00 N ATOM 512 CA CYS A 36 9.484 16.083 -1.423 1.00 1.00 C ATOM 513 C CYS A 36 10.749 15.311 -1.091 1.00 1.00 C ATOM 514 O CYS A 36 11.072 15.119 0.079 1.00 1.00 O ATOM 515 CB CYS A 36 9.802 17.563 -1.619 1.00 1.00 C ATOM 516 SG CYS A 36 8.380 18.592 -2.017 1.00 1.00 S ATOM 0 H CYS A 36 8.918 16.201 0.575 1.00 1.00 H new ATOM 0 HA CYS A 36 9.051 15.704 -2.349 1.00 1.00 H new ATOM 0 HB2 CYS A 36 10.266 17.944 -0.709 1.00 1.00 H new ATOM 0 HB3 CYS A 36 10.538 17.660 -2.417 1.00 1.00 H new ATOM 521 N ASN A 37 11.457 14.895 -2.137 1.00 1.00 N ATOM 522 CA ASN A 37 12.777 14.295 -2.098 1.00 1.00 C ATOM 523 C ASN A 37 13.487 14.826 -3.340 1.00 1.00 C ATOM 524 O ASN A 37 12.803 15.274 -4.262 1.00 1.00 O ATOM 525 CB ASN A 37 12.657 12.765 -2.144 1.00 1.00 C ATOM 526 CG ASN A 37 14.007 12.146 -2.486 1.00 1.00 C ATOM 527 OD1 ASN A 37 14.992 12.389 -1.797 1.00 1.00 O ATOM 528 ND2 ASN A 37 14.094 11.448 -3.613 1.00 1.00 N ATOM 0 H ASN A 37 11.099 14.975 -3.089 1.00 1.00 H new ATOM 0 HA ASN A 37 13.324 14.541 -1.188 1.00 1.00 H new ATOM 0 HB2 ASN A 37 12.309 12.390 -1.181 1.00 1.00 H new ATOM 0 HB3 ASN A 37 11.915 12.472 -2.887 1.00 1.00 H new ATOM 0 HD21 ASN A 37 14.999 11.098 -3.927 1.00 1.00 H new ATOM 0 HD22 ASN A 37 13.256 11.263 -4.164 1.00 1.00 H new ATOM 535 N TYR A 38 14.822 14.789 -3.387 1.00 1.00 N ATOM 536 CA TYR A 38 15.521 15.151 -4.605 1.00 1.00 C ATOM 537 C TYR A 38 15.165 14.155 -5.710 1.00 1.00 C ATOM 538 O TYR A 38 15.597 13.003 -5.688 1.00 1.00 O ATOM 539 CB TYR A 38 17.039 15.244 -4.407 1.00 1.00 C ATOM 540 CG TYR A 38 17.738 15.664 -5.690 1.00 1.00 C ATOM 541 CD1 TYR A 38 17.735 17.021 -6.068 1.00 1.00 C ATOM 542 CD2 TYR A 38 18.116 14.686 -6.630 1.00 1.00 C ATOM 543 CE1 TYR A 38 18.042 17.385 -7.391 1.00 1.00 C ATOM 544 CE2 TYR A 38 18.363 15.048 -7.966 1.00 1.00 C ATOM 545 CZ TYR A 38 18.271 16.392 -8.358 1.00 1.00 C ATOM 546 OH TYR A 38 18.385 16.721 -9.675 1.00 1.00 O ATOM 0 H TYR A 38 15.423 14.517 -2.609 1.00 1.00 H new ATOM 0 HA TYR A 38 15.194 16.149 -4.898 1.00 1.00 H new ATOM 0 HB2 TYR A 38 17.262 15.961 -3.617 1.00 1.00 H new ATOM 0 HB3 TYR A 38 17.425 14.279 -4.079 1.00 1.00 H new ATOM 0 HD1 TYR A 38 17.497 17.783 -5.341 1.00 1.00 H new ATOM 0 HD2 TYR A 38 18.216 13.655 -6.324 1.00 1.00 H new ATOM 0 HE1 TYR A 38 18.102 18.428 -7.664 1.00 1.00 H new ATOM 0 HE2 TYR A 38 18.624 14.291 -8.691 1.00 1.00 H new ATOM 0 HH TYR A 38 17.844 17.517 -9.861 1.00 1.00 H new ATOM 556 N VAL A 39 14.382 14.621 -6.680 1.00 1.00 N ATOM 557 CA VAL A 39 14.083 13.953 -7.930 1.00 1.00 C ATOM 558 C VAL A 39 14.165 15.068 -8.976 1.00 1.00 C ATOM 559 O VAL A 39 14.077 16.247 -8.617 1.00 1.00 O ATOM 560 CB VAL A 39 12.695 13.282 -7.876 1.00 1.00 C ATOM 561 CG1 VAL A 39 12.462 12.391 -9.105 1.00 1.00 C ATOM 562 CG2 VAL A 39 12.536 12.401 -6.630 1.00 1.00 C ATOM 0 H VAL A 39 13.917 15.525 -6.604 1.00 1.00 H new ATOM 0 HA VAL A 39 14.772 13.141 -8.161 1.00 1.00 H new ATOM 0 HB VAL A 39 11.968 14.094 -7.850 1.00 1.00 H new ATOM 0 HG11 VAL A 39 11.476 11.931 -9.039 1.00 1.00 H new ATOM 0 HG12 VAL A 39 12.521 12.996 -10.010 1.00 1.00 H new ATOM 0 HG13 VAL A 39 13.224 11.612 -9.139 1.00 1.00 H new ATOM 0 HG21 VAL A 39 11.545 11.947 -6.630 1.00 1.00 H new ATOM 0 HG22 VAL A 39 13.294 11.618 -6.639 1.00 1.00 H new ATOM 0 HG23 VAL A 39 12.656 13.012 -5.735 1.00 1.00 H new ATOM 572 N PHE A 40 14.383 14.719 -10.246 1.00 1.00 N ATOM 573 CA PHE A 40 14.591 15.713 -11.288 1.00 1.00 C ATOM 574 C PHE A 40 13.405 16.692 -11.351 1.00 1.00 C ATOM 575 O PHE A 40 12.266 16.288 -11.106 1.00 1.00 O ATOM 576 CB PHE A 40 14.812 15.035 -12.652 1.00 1.00 C ATOM 577 CG PHE A 40 13.539 14.698 -13.412 1.00 1.00 C ATOM 578 CD1 PHE A 40 12.874 13.480 -13.188 1.00 1.00 C ATOM 579 CD2 PHE A 40 13.004 15.628 -14.327 1.00 1.00 C ATOM 580 CE1 PHE A 40 11.698 13.180 -13.896 1.00 1.00 C ATOM 581 CE2 PHE A 40 11.817 15.335 -15.020 1.00 1.00 C ATOM 582 CZ PHE A 40 11.167 14.107 -14.809 1.00 1.00 C ATOM 0 H PHE A 40 14.419 13.753 -10.572 1.00 1.00 H new ATOM 0 HA PHE A 40 15.488 16.281 -11.042 1.00 1.00 H new ATOM 0 HB2 PHE A 40 15.426 15.689 -13.272 1.00 1.00 H new ATOM 0 HB3 PHE A 40 15.380 14.117 -12.498 1.00 1.00 H new ATOM 0 HD1 PHE A 40 13.267 12.774 -12.471 1.00 1.00 H new ATOM 0 HD2 PHE A 40 13.508 16.568 -14.496 1.00 1.00 H new ATOM 0 HE1 PHE A 40 11.201 12.234 -13.738 1.00 1.00 H new ATOM 0 HE2 PHE A 40 11.405 16.053 -15.714 1.00 1.00 H new ATOM 0 HZ PHE A 40 10.260 13.876 -15.348 1.00 1.00 H new ATOM 592 N PRO A 41 13.622 17.958 -11.731 1.00 1.00 N ATOM 593 CA PRO A 41 14.920 18.578 -11.928 1.00 1.00 C ATOM 594 C PRO A 41 15.558 18.905 -10.571 1.00 1.00 C ATOM 595 O PRO A 41 16.773 18.796 -10.417 1.00 1.00 O ATOM 596 CB PRO A 41 14.624 19.838 -12.742 1.00 1.00 C ATOM 597 CG PRO A 41 13.235 20.249 -12.257 1.00 1.00 C ATOM 598 CD PRO A 41 12.550 18.907 -11.990 1.00 1.00 C ATOM 0 HA PRO A 41 15.631 17.932 -12.444 1.00 1.00 H new ATOM 0 HB2 PRO A 41 15.362 20.619 -12.558 1.00 1.00 H new ATOM 0 HB3 PRO A 41 14.633 19.637 -13.813 1.00 1.00 H new ATOM 0 HG2 PRO A 41 13.287 20.861 -11.357 1.00 1.00 H new ATOM 0 HG3 PRO A 41 12.702 20.832 -13.008 1.00 1.00 H new ATOM 0 HD2 PRO A 41 11.875 18.976 -11.137 1.00 1.00 H new ATOM 0 HD3 PRO A 41 11.952 18.596 -12.846 1.00 1.00 H new ATOM 606 N ALA A 42 14.737 19.290 -9.589 1.00 1.00 N ATOM 607 CA ALA A 42 15.200 19.755 -8.292 1.00 1.00 C ATOM 608 C ALA A 42 14.052 19.724 -7.295 1.00 1.00 C ATOM 609 O ALA A 42 13.638 20.771 -6.801 1.00 1.00 O ATOM 610 CB ALA A 42 15.793 21.163 -8.408 1.00 1.00 C ATOM 0 H ALA A 42 13.721 19.285 -9.681 1.00 1.00 H new ATOM 0 HA ALA A 42 15.987 19.091 -7.934 1.00 1.00 H new ATOM 0 HB1 ALA A 42 16.135 21.496 -7.428 1.00 1.00 H new ATOM 0 HB2 ALA A 42 16.635 21.147 -9.100 1.00 1.00 H new ATOM 0 HB3 ALA A 42 15.032 21.849 -8.779 1.00 1.00 H new ATOM 616 N HIS A 43 13.584 18.509 -7.000 1.00 1.00 N ATOM 617 CA HIS A 43 12.482 18.168 -6.108 1.00 1.00 C ATOM 618 C HIS A 43 11.188 18.068 -6.905 1.00 1.00 C ATOM 619 O HIS A 43 10.898 18.938 -7.720 1.00 1.00 O ATOM 620 CB HIS A 43 12.317 19.120 -4.909 1.00 1.00 C ATOM 621 CG HIS A 43 13.543 19.203 -4.040 1.00 1.00 C ATOM 622 ND1 HIS A 43 14.518 20.165 -4.237 1.00 1.00 N ATOM 623 CD2 HIS A 43 13.986 18.445 -2.983 1.00 1.00 C ATOM 624 CE1 HIS A 43 15.486 19.947 -3.332 1.00 1.00 C ATOM 625 NE2 HIS A 43 15.222 18.905 -2.539 1.00 1.00 N ATOM 0 H HIS A 43 14.001 17.675 -7.413 1.00 1.00 H new ATOM 0 HA HIS A 43 12.729 17.201 -5.670 1.00 1.00 H new ATOM 0 HB2 HIS A 43 12.073 20.117 -5.277 1.00 1.00 H new ATOM 0 HB3 HIS A 43 11.473 18.788 -4.304 1.00 1.00 H new ATOM 0 HD1 HIS A 43 14.504 20.904 -4.940 1.00 1.00 H new ATOM 0 HD2 HIS A 43 13.450 17.610 -2.557 1.00 1.00 H new ATOM 0 HE1 HIS A 43 16.380 20.548 -3.254 1.00 1.00 H new ATOM 633 N LYS A 44 10.404 17.024 -6.637 1.00 1.00 N ATOM 634 CA LYS A 44 9.043 16.849 -7.121 1.00 1.00 C ATOM 635 C LYS A 44 8.142 16.681 -5.912 1.00 1.00 C ATOM 636 O LYS A 44 8.617 16.243 -4.864 1.00 1.00 O ATOM 637 CB LYS A 44 8.956 15.585 -7.970 1.00 1.00 C ATOM 638 CG LYS A 44 9.332 15.882 -9.416 1.00 1.00 C ATOM 639 CD LYS A 44 9.483 14.543 -10.145 1.00 1.00 C ATOM 640 CE LYS A 44 9.223 14.630 -11.657 1.00 1.00 C ATOM 641 NZ LYS A 44 9.815 15.832 -12.275 1.00 1.00 N ATOM 0 H LYS A 44 10.716 16.248 -6.053 1.00 1.00 H new ATOM 0 HA LYS A 44 8.745 17.708 -7.722 1.00 1.00 H new ATOM 0 HB2 LYS A 44 9.621 14.822 -7.565 1.00 1.00 H new ATOM 0 HB3 LYS A 44 7.945 15.181 -7.927 1.00 1.00 H new ATOM 0 HG2 LYS A 44 8.565 16.492 -9.893 1.00 1.00 H new ATOM 0 HG3 LYS A 44 10.262 16.448 -9.460 1.00 1.00 H new ATOM 0 HD2 LYS A 44 10.491 14.161 -9.980 1.00 1.00 H new ATOM 0 HD3 LYS A 44 8.793 13.821 -9.708 1.00 1.00 H new ATOM 0 HE2 LYS A 44 9.628 13.742 -12.142 1.00 1.00 H new ATOM 0 HE3 LYS A 44 8.148 14.628 -11.836 1.00 1.00 H new ATOM 0 HZ1 LYS A 44 10.176 15.594 -13.221 1.00 1.00 H new ATOM 0 HZ2 LYS A 44 9.090 16.573 -12.357 1.00 1.00 H new ATOM 0 HZ3 LYS A 44 10.597 16.177 -11.683 1.00 1.00 H new ATOM 655 N CYS A 45 6.854 16.998 -6.059 1.00 1.00 N ATOM 656 CA CYS A 45 5.905 16.698 -5.005 1.00 1.00 C ATOM 657 C CYS A 45 5.545 15.220 -5.091 1.00 1.00 C ATOM 658 O CYS A 45 4.769 14.810 -5.962 1.00 1.00 O ATOM 659 CB CYS A 45 4.668 17.580 -5.124 1.00 1.00 C ATOM 660 SG CYS A 45 3.433 17.265 -3.850 1.00 1.00 S ATOM 0 H CYS A 45 6.458 17.452 -6.882 1.00 1.00 H new ATOM 0 HA CYS A 45 6.349 16.906 -4.032 1.00 1.00 H new ATOM 0 HB2 CYS A 45 4.971 18.626 -5.074 1.00 1.00 H new ATOM 0 HB3 CYS A 45 4.215 17.426 -6.103 1.00 1.00 H new ATOM 665 N ILE A 46 6.153 14.416 -4.216 1.00 1.00 N ATOM 666 CA ILE A 46 5.879 12.998 -4.105 1.00 1.00 C ATOM 667 C ILE A 46 4.702 12.872 -3.150 1.00 1.00 C ATOM 668 O ILE A 46 4.774 13.348 -2.016 1.00 1.00 O ATOM 669 CB ILE A 46 7.116 12.240 -3.591 1.00 1.00 C ATOM 670 CG1 ILE A 46 8.396 12.548 -4.393 1.00 1.00 C ATOM 671 CG2 ILE A 46 6.830 10.732 -3.577 1.00 1.00 C ATOM 672 CD1 ILE A 46 8.253 12.364 -5.908 1.00 1.00 C ATOM 0 H ILE A 46 6.859 14.746 -3.558 1.00 1.00 H new ATOM 0 HA ILE A 46 5.640 12.557 -5.073 1.00 1.00 H new ATOM 0 HB ILE A 46 7.308 12.588 -2.576 1.00 1.00 H new ATOM 0 HG12 ILE A 46 8.698 13.576 -4.191 1.00 1.00 H new ATOM 0 HG13 ILE A 46 9.199 11.903 -4.035 1.00 1.00 H new ATOM 0 HG21 ILE A 46 7.708 10.199 -3.213 1.00 1.00 H new ATOM 0 HG22 ILE A 46 5.983 10.528 -2.921 1.00 1.00 H new ATOM 0 HG23 ILE A 46 6.595 10.397 -4.587 1.00 1.00 H new ATOM 0 HD11 ILE A 46 9.199 12.602 -6.394 1.00 1.00 H new ATOM 0 HD12 ILE A 46 7.983 11.331 -6.125 1.00 1.00 H new ATOM 0 HD13 ILE A 46 7.475 13.029 -6.283 1.00 1.00 H new ATOM 684 N CYS A 47 3.603 12.271 -3.604 1.00 1.00 N ATOM 685 CA CYS A 47 2.433 12.113 -2.766 1.00 1.00 C ATOM 686 C CYS A 47 2.362 10.676 -2.257 1.00 1.00 C ATOM 687 O CYS A 47 2.937 9.780 -2.872 1.00 1.00 O ATOM 688 CB CYS A 47 1.193 12.597 -3.494 1.00 1.00 C ATOM 689 SG CYS A 47 -0.116 12.897 -2.310 1.00 1.00 S ATOM 0 H CYS A 47 3.506 11.889 -4.545 1.00 1.00 H new ATOM 0 HA CYS A 47 2.501 12.742 -1.878 1.00 1.00 H new ATOM 0 HB2 CYS A 47 1.415 13.511 -4.045 1.00 1.00 H new ATOM 0 HB3 CYS A 47 0.874 11.854 -4.224 1.00 1.00 H new ATOM 694 N TYR A 48 1.741 10.453 -1.098 1.00 1.00 N ATOM 695 CA TYR A 48 1.794 9.181 -0.399 1.00 1.00 C ATOM 696 C TYR A 48 0.384 8.766 0.025 1.00 1.00 C ATOM 697 O TYR A 48 -0.401 9.589 0.505 1.00 1.00 O ATOM 698 CB TYR A 48 2.707 9.314 0.822 1.00 1.00 C ATOM 699 CG TYR A 48 4.195 9.485 0.574 1.00 1.00 C ATOM 700 CD1 TYR A 48 4.691 10.713 0.102 1.00 1.00 C ATOM 701 CD2 TYR A 48 5.101 8.505 1.023 1.00 1.00 C ATOM 702 CE1 TYR A 48 6.072 10.936 0.004 1.00 1.00 C ATOM 703 CE2 TYR A 48 6.485 8.740 0.955 1.00 1.00 C ATOM 704 CZ TYR A 48 6.969 9.935 0.398 1.00 1.00 C ATOM 705 OH TYR A 48 8.303 10.114 0.205 1.00 1.00 O ATOM 0 H TYR A 48 1.184 11.160 -0.619 1.00 1.00 H new ATOM 0 HA TYR A 48 2.196 8.412 -1.059 1.00 1.00 H new ATOM 0 HB2 TYR A 48 2.364 10.168 1.406 1.00 1.00 H new ATOM 0 HB3 TYR A 48 2.570 8.428 1.442 1.00 1.00 H new ATOM 0 HD1 TYR A 48 4.002 11.492 -0.188 1.00 1.00 H new ATOM 0 HD2 TYR A 48 4.732 7.571 1.420 1.00 1.00 H new ATOM 0 HE1 TYR A 48 6.443 11.877 -0.374 1.00 1.00 H new ATOM 0 HE2 TYR A 48 7.177 8.001 1.331 1.00 1.00 H new ATOM 0 HH TYR A 48 8.678 9.326 -0.241 1.00 1.00 H new ATOM 715 N PHE A 49 0.065 7.481 -0.154 1.00 1.00 N ATOM 716 CA PHE A 49 -1.256 6.929 0.054 1.00 1.00 C ATOM 717 C PHE A 49 -1.084 5.584 0.767 1.00 1.00 C ATOM 718 O PHE A 49 -0.141 4.868 0.439 1.00 1.00 O ATOM 719 CB PHE A 49 -1.945 6.683 -1.297 1.00 1.00 C ATOM 720 CG PHE A 49 -1.815 7.741 -2.390 1.00 1.00 C ATOM 721 CD1 PHE A 49 -0.555 8.078 -2.922 1.00 1.00 C ATOM 722 CD2 PHE A 49 -2.971 8.278 -2.995 1.00 1.00 C ATOM 723 CE1 PHE A 49 -0.438 9.121 -3.848 1.00 1.00 C ATOM 724 CE2 PHE A 49 -2.854 9.187 -4.064 1.00 1.00 C ATOM 725 CZ PHE A 49 -1.584 9.617 -4.486 1.00 1.00 C ATOM 0 H PHE A 49 0.746 6.784 -0.456 1.00 1.00 H new ATOM 0 HA PHE A 49 -1.863 7.619 0.640 1.00 1.00 H new ATOM 0 HB2 PHE A 49 -1.561 5.745 -1.698 1.00 1.00 H new ATOM 0 HB3 PHE A 49 -3.008 6.536 -1.104 1.00 1.00 H new ATOM 0 HD1 PHE A 49 0.323 7.530 -2.614 1.00 1.00 H new ATOM 0 HD2 PHE A 49 -3.949 7.991 -2.637 1.00 1.00 H new ATOM 0 HE1 PHE A 49 0.531 9.542 -4.070 1.00 1.00 H new ATOM 0 HE2 PHE A 49 -3.740 9.554 -4.560 1.00 1.00 H new ATOM 0 HZ PHE A 49 -1.491 10.325 -5.296 1.00 1.00 H new ATOM 735 N PRO A 50 -1.971 5.219 1.701 1.00 1.00 N ATOM 736 CA PRO A 50 -1.954 3.938 2.392 1.00 1.00 C ATOM 737 C PRO A 50 -2.201 2.819 1.379 1.00 1.00 C ATOM 738 O PRO A 50 -3.170 2.883 0.626 1.00 1.00 O ATOM 739 CB PRO A 50 -3.077 4.039 3.431 1.00 1.00 C ATOM 740 CG PRO A 50 -4.064 5.024 2.803 1.00 1.00 C ATOM 741 CD PRO A 50 -3.146 5.984 2.052 1.00 1.00 C ATOM 0 HA PRO A 50 -1.003 3.713 2.874 1.00 1.00 H new ATOM 0 HB2 PRO A 50 -3.541 3.070 3.615 1.00 1.00 H new ATOM 0 HB3 PRO A 50 -2.705 4.401 4.389 1.00 1.00 H new ATOM 0 HG2 PRO A 50 -4.764 4.525 2.133 1.00 1.00 H new ATOM 0 HG3 PRO A 50 -4.658 5.539 3.558 1.00 1.00 H new ATOM 0 HD2 PRO A 50 -3.637 6.376 1.161 1.00 1.00 H new ATOM 0 HD3 PRO A 50 -2.883 6.840 2.674 1.00 1.00 H new ATOM 749 N CYS A 51 -1.329 1.805 1.331 1.00 1.00 N ATOM 750 CA CYS A 51 -1.360 0.817 0.256 1.00 1.00 C ATOM 751 C CYS A 51 -0.525 -0.419 0.607 1.00 1.00 C ATOM 752 O CYS A 51 0.679 -0.305 0.833 1.00 1.00 O ATOM 753 CB CYS A 51 -0.887 1.504 -1.033 1.00 1.00 C ATOM 754 SG CYS A 51 0.199 0.585 -2.148 1.00 1.00 S ATOM 755 OXT CYS A 51 -1.191 -1.603 0.673 1.00 0.00 O ATOM 0 H CYS A 51 -0.597 1.651 2.024 1.00 1.00 H new ATOM 0 HA CYS A 51 -2.375 0.448 0.110 1.00 1.00 H new ATOM 0 HB2 CYS A 51 -1.772 1.796 -1.598 1.00 1.00 H new ATOM 0 HB3 CYS A 51 -0.372 2.422 -0.750 1.00 1.00 H new TER 760 CYS A 51