USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 218 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 THR OG1 : rot -33:sc= 2.51 USER MOD Set 1.2: A 24 SER OG : rot 78:sc= 1.17 USER MOD Single : A 1 PHE N :NH3+ 133:sc= 0.345 (180deg=0.15) USER MOD Single : A 7 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00741) USER MOD Single : A 11 SER OG : rot 180:sc= 0.848 USER MOD Single : A 12 SER OG : rot 180:sc= 0.00674 USER MOD Single : A 16 THR OG1 : rot 77:sc= 1.56 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 156:sc= 1.02 (180deg=0.298) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 28 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0353) USER MOD Single : A 30 GLN : amide:sc= 0.955 K(o=0.95,f=-4.9!) USER MOD Single : A 31 ASN : amide:sc= -0.175 K(o=-0.18,f=-1.8!) USER MOD Single : A 32 ASN : amide:sc= 0.154 K(o=0.15,f=-0.53) USER MOD Single : A 33 GLN : amide:sc= 1.07 K(o=1.1,f=-2.2!) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 0.982 -6.273 8.400 1.00 0.00 N ATOM 2 CA PHE A 1 0.340 -4.996 8.150 1.00 0.00 C ATOM 3 C PHE A 1 1.358 -3.888 8.428 1.00 0.00 C ATOM 4 O PHE A 1 2.460 -4.164 8.899 1.00 0.00 O ATOM 5 CB PHE A 1 -0.885 -4.832 9.064 1.00 0.00 C ATOM 6 CG PHE A 1 -1.934 -5.932 9.044 1.00 0.00 C ATOM 7 CD1 PHE A 1 -2.202 -6.665 7.873 1.00 0.00 C ATOM 8 CD2 PHE A 1 -2.692 -6.178 10.205 1.00 0.00 C ATOM 9 CE1 PHE A 1 -3.205 -7.650 7.871 1.00 0.00 C ATOM 10 CE2 PHE A 1 -3.699 -7.159 10.202 1.00 0.00 C ATOM 11 CZ PHE A 1 -3.957 -7.894 9.032 1.00 0.00 C ATOM 0 H1 PHE A 1 0.356 -6.869 8.978 1.00 0.00 H new ATOM 0 H2 PHE A 1 1.174 -6.748 7.495 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.877 -6.118 8.907 1.00 0.00 H new ATOM 0 HA PHE A 1 0.001 -4.942 7.115 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -0.528 -4.728 10.088 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -1.376 -3.895 8.801 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -1.636 -6.470 6.974 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -2.499 -5.610 11.103 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -3.398 -8.221 6.975 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -4.273 -7.348 11.097 1.00 0.00 H new ATOM 0 HZ PHE A 1 -4.733 -8.646 9.026 1.00 0.00 H new ATOM 20 N GLY A 2 0.966 -2.637 8.186 1.00 0.00 N ATOM 21 CA GLY A 2 1.712 -1.460 8.587 1.00 0.00 C ATOM 22 C GLY A 2 2.305 -0.727 7.394 1.00 0.00 C ATOM 23 O GLY A 2 1.693 -0.725 6.323 1.00 0.00 O ATOM 0 H GLY A 2 0.100 -2.417 7.694 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.056 -0.785 9.137 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.512 -1.752 9.267 1.00 0.00 H new ATOM 27 N LEU A 3 3.423 -0.017 7.614 1.00 0.00 N ATOM 28 CA LEU A 3 3.818 1.100 6.772 1.00 0.00 C ATOM 29 C LEU A 3 4.949 0.808 5.798 1.00 0.00 C ATOM 30 O LEU A 3 5.920 0.144 6.156 1.00 0.00 O ATOM 31 CB LEU A 3 4.039 2.386 7.585 1.00 0.00 C ATOM 32 CG LEU A 3 5.333 2.454 8.417 1.00 0.00 C ATOM 33 CD1 LEU A 3 5.604 3.921 8.774 1.00 0.00 C ATOM 34 CD2 LEU A 3 5.270 1.631 9.710 1.00 0.00 C ATOM 0 H LEU A 3 4.069 -0.208 8.380 1.00 0.00 H new ATOM 0 HA LEU A 3 2.961 1.273 6.121 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.030 3.231 6.897 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.192 2.514 8.259 1.00 0.00 H new ATOM 0 HG LEU A 3 6.132 2.028 7.810 1.00 0.00 H new ATOM 0 HD11 LEU A 3 6.518 3.989 9.364 1.00 0.00 H new ATOM 0 HD12 LEU A 3 5.718 4.503 7.859 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.768 4.315 9.352 1.00 0.00 H new ATOM 0 HD21 LEU A 3 6.214 1.724 10.247 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.458 2.000 10.337 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.093 0.583 9.466 1.00 0.00 H new ATOM 45 N ILE A 4 4.793 1.276 4.552 1.00 0.00 N ATOM 46 CA ILE A 4 5.636 0.951 3.449 1.00 0.00 C ATOM 47 C ILE A 4 5.867 2.298 2.749 1.00 0.00 C ATOM 48 O ILE A 4 5.048 3.211 2.900 1.00 0.00 O ATOM 49 CB ILE A 4 4.823 -0.080 2.637 1.00 0.00 C ATOM 50 CG1 ILE A 4 4.074 0.525 1.449 1.00 0.00 C ATOM 51 CG2 ILE A 4 3.777 -0.856 3.493 1.00 0.00 C ATOM 52 CD1 ILE A 4 4.549 -0.077 0.142 1.00 0.00 C ATOM 0 H ILE A 4 4.039 1.915 4.300 1.00 0.00 H new ATOM 0 HA ILE A 4 6.611 0.510 3.659 1.00 0.00 H new ATOM 0 HB ILE A 4 5.591 -0.764 2.276 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.004 0.354 1.564 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.224 1.604 1.432 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.242 -1.563 2.860 1.00 0.00 H new ATOM 0 HG22 ILE A 4 4.288 -1.397 4.290 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.069 -0.151 3.929 1.00 0.00 H new ATOM 0 HD11 ILE A 4 4.000 0.371 -0.686 1.00 0.00 H new ATOM 0 HD12 ILE A 4 5.614 0.117 0.018 1.00 0.00 H new ATOM 0 HD13 ILE A 4 4.375 -1.153 0.153 1.00 0.00 H new ATOM 63 N ASP A 5 6.914 2.447 1.946 1.00 0.00 N ATOM 64 CA ASP A 5 7.252 3.744 1.383 1.00 0.00 C ATOM 65 C ASP A 5 7.628 3.572 -0.084 1.00 0.00 C ATOM 66 O ASP A 5 8.629 4.102 -0.558 1.00 0.00 O ATOM 67 CB ASP A 5 8.332 4.373 2.263 1.00 0.00 C ATOM 68 CG ASP A 5 7.746 4.814 3.601 1.00 0.00 C ATOM 69 OD1 ASP A 5 7.257 5.962 3.691 1.00 0.00 O ATOM 70 OD2 ASP A 5 7.664 3.961 4.509 1.00 0.00 O ATOM 0 H ASP A 5 7.539 1.689 1.673 1.00 0.00 H new ATOM 0 HA ASP A 5 6.411 4.437 1.382 1.00 0.00 H new ATOM 0 HB2 ASP A 5 9.135 3.656 2.431 1.00 0.00 H new ATOM 0 HB3 ASP A 5 8.771 5.230 1.752 1.00 0.00 H new ATOM 74 N VAL A 6 6.785 2.826 -0.801 1.00 0.00 N ATOM 75 CA VAL A 6 6.873 2.693 -2.251 1.00 0.00 C ATOM 76 C VAL A 6 5.877 3.669 -2.888 1.00 0.00 C ATOM 77 O VAL A 6 4.766 3.836 -2.386 1.00 0.00 O ATOM 78 CB VAL A 6 6.624 1.235 -2.675 1.00 0.00 C ATOM 79 CG1 VAL A 6 6.655 1.074 -4.201 1.00 0.00 C ATOM 80 CG2 VAL A 6 7.702 0.317 -2.076 1.00 0.00 C ATOM 0 H VAL A 6 6.019 2.295 -0.387 1.00 0.00 H new ATOM 0 HA VAL A 6 7.875 2.945 -2.599 1.00 0.00 H new ATOM 0 HB VAL A 6 5.636 0.960 -2.307 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.475 0.031 -4.461 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.881 1.698 -4.648 1.00 0.00 H new ATOM 0 HG13 VAL A 6 7.631 1.379 -4.579 1.00 0.00 H new ATOM 0 HG21 VAL A 6 7.515 -0.712 -2.383 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.684 0.629 -2.431 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.672 0.382 -0.988 1.00 0.00 H new ATOM 90 N LYS A 7 6.296 4.320 -3.979 1.00 0.00 N ATOM 91 CA LYS A 7 5.524 5.354 -4.653 1.00 0.00 C ATOM 92 C LYS A 7 4.116 4.899 -5.054 1.00 0.00 C ATOM 93 O LYS A 7 3.950 4.169 -6.030 1.00 0.00 O ATOM 94 CB LYS A 7 6.311 6.010 -5.803 1.00 0.00 C ATOM 95 CG LYS A 7 6.841 5.102 -6.929 1.00 0.00 C ATOM 96 CD LYS A 7 8.204 4.455 -6.615 1.00 0.00 C ATOM 97 CE LYS A 7 8.931 3.997 -7.889 1.00 0.00 C ATOM 98 NZ LYS A 7 8.174 2.968 -8.631 1.00 0.00 N ATOM 0 H LYS A 7 7.197 4.135 -4.421 1.00 0.00 H new ATOM 0 HA LYS A 7 5.358 6.140 -3.916 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.670 6.765 -6.257 1.00 0.00 H new ATOM 0 HB3 LYS A 7 7.162 6.534 -5.368 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.112 4.315 -7.123 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.929 5.687 -7.844 1.00 0.00 H new ATOM 0 HD2 LYS A 7 8.829 5.168 -6.078 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.056 3.600 -5.955 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.100 4.857 -8.537 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.911 3.601 -7.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.728 2.655 -9.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.990 2.156 -8.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.270 3.368 -8.954 1.00 0.00 H new ATOM 108 N CYS A 8 3.093 5.370 -4.331 1.00 0.00 N ATOM 109 CA CYS A 8 1.712 5.183 -4.767 1.00 0.00 C ATOM 110 C CYS A 8 1.450 5.990 -6.026 1.00 0.00 C ATOM 111 O CYS A 8 1.781 7.175 -6.080 1.00 0.00 O ATOM 112 CB CYS A 8 0.686 5.546 -3.713 1.00 0.00 C ATOM 113 SG CYS A 8 0.061 7.249 -3.559 1.00 0.00 S ATOM 0 H CYS A 8 3.197 5.877 -3.452 1.00 0.00 H new ATOM 0 HA CYS A 8 1.598 4.117 -4.963 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.179 4.902 -3.874 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.111 5.273 -2.747 1.00 0.00 H new ATOM 117 N PHE A 9 0.809 5.343 -7.000 1.00 0.00 N ATOM 118 CA PHE A 9 -0.034 6.035 -7.962 1.00 0.00 C ATOM 119 C PHE A 9 -1.386 6.339 -7.312 1.00 0.00 C ATOM 120 O PHE A 9 -2.009 7.348 -7.631 1.00 0.00 O ATOM 121 CB PHE A 9 -0.210 5.184 -9.232 1.00 0.00 C ATOM 122 CG PHE A 9 0.536 5.740 -10.428 1.00 0.00 C ATOM 123 CD1 PHE A 9 1.915 5.499 -10.576 1.00 0.00 C ATOM 124 CD2 PHE A 9 -0.126 6.589 -11.334 1.00 0.00 C ATOM 125 CE1 PHE A 9 2.619 6.081 -11.644 1.00 0.00 C ATOM 126 CE2 PHE A 9 0.577 7.168 -12.403 1.00 0.00 C ATOM 127 CZ PHE A 9 1.951 6.912 -12.562 1.00 0.00 C ATOM 0 H PHE A 9 0.862 4.334 -7.140 1.00 0.00 H new ATOM 0 HA PHE A 9 0.438 6.972 -8.257 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.138 4.170 -9.034 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.271 5.116 -9.473 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.432 4.867 -9.869 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.178 6.796 -11.207 1.00 0.00 H new ATOM 0 HE1 PHE A 9 3.676 5.890 -11.760 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.063 7.810 -13.103 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.492 7.352 -13.387 1.00 0.00 H new ATOM 136 N ALA A 10 -1.853 5.455 -6.421 1.00 0.00 N ATOM 137 CA ALA A 10 -3.158 5.544 -5.789 1.00 0.00 C ATOM 138 C ALA A 10 -3.246 4.466 -4.714 1.00 0.00 C ATOM 139 O ALA A 10 -2.549 3.453 -4.794 1.00 0.00 O ATOM 140 CB ALA A 10 -4.270 5.324 -6.824 1.00 0.00 C ATOM 0 H ALA A 10 -1.315 4.643 -6.119 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.284 6.534 -5.350 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.241 5.394 -6.335 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.200 6.085 -7.601 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.160 4.337 -7.272 1.00 0.00 H new ATOM 146 N SER A 11 -4.124 4.670 -3.730 1.00 0.00 N ATOM 147 CA SER A 11 -4.413 3.714 -2.673 1.00 0.00 C ATOM 148 C SER A 11 -4.637 2.303 -3.204 1.00 0.00 C ATOM 149 O SER A 11 -4.087 1.345 -2.666 1.00 0.00 O ATOM 150 CB SER A 11 -5.649 4.203 -1.911 1.00 0.00 C ATOM 151 OG SER A 11 -5.298 5.380 -1.209 1.00 0.00 O ATOM 0 H SER A 11 -4.666 5.530 -3.649 1.00 0.00 H new ATOM 0 HA SER A 11 -3.549 3.656 -2.011 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.468 4.403 -2.602 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.997 3.437 -1.218 1.00 0.00 H new ATOM 0 HG SER A 11 -6.077 5.711 -0.715 1.00 0.00 H new ATOM 156 N SER A 12 -5.430 2.160 -4.267 1.00 0.00 N ATOM 157 CA SER A 12 -5.741 0.852 -4.804 1.00 0.00 C ATOM 158 C SER A 12 -4.517 0.111 -5.351 1.00 0.00 C ATOM 159 O SER A 12 -4.613 -1.087 -5.594 1.00 0.00 O ATOM 160 CB SER A 12 -6.868 0.971 -5.827 1.00 0.00 C ATOM 161 OG SER A 12 -7.834 1.886 -5.341 1.00 0.00 O ATOM 0 H SER A 12 -5.863 2.937 -4.766 1.00 0.00 H new ATOM 0 HA SER A 12 -6.087 0.227 -3.980 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.474 1.312 -6.784 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.325 -0.003 -6.000 1.00 0.00 H new ATOM 0 HG SER A 12 -8.561 1.970 -5.992 1.00 0.00 H new ATOM 166 N GLU A 13 -3.366 0.777 -5.513 1.00 0.00 N ATOM 167 CA GLU A 13 -2.134 0.056 -5.787 1.00 0.00 C ATOM 168 C GLU A 13 -1.661 -0.634 -4.513 1.00 0.00 C ATOM 169 O GLU A 13 -1.322 -1.800 -4.553 1.00 0.00 O ATOM 170 CB GLU A 13 -1.011 0.991 -6.201 1.00 0.00 C ATOM 171 CG GLU A 13 -0.027 0.330 -7.197 1.00 0.00 C ATOM 172 CD GLU A 13 0.545 -1.047 -6.821 1.00 0.00 C ATOM 173 OE1 GLU A 13 -0.103 -2.078 -7.131 1.00 0.00 O ATOM 174 OE2 GLU A 13 1.688 -1.107 -6.327 1.00 0.00 O ATOM 0 H GLU A 13 -3.270 1.791 -5.459 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.350 -0.648 -6.590 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.436 1.886 -6.655 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.465 1.312 -5.314 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -0.534 0.233 -8.157 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.810 1.012 -7.346 1.00 0.00 H new ATOM 179 N CYS A 14 -1.614 0.082 -3.380 1.00 0.00 N ATOM 180 CA CYS A 14 -1.165 -0.399 -2.086 1.00 0.00 C ATOM 181 C CYS A 14 -1.831 -1.718 -1.762 1.00 0.00 C ATOM 182 O CYS A 14 -1.284 -2.555 -1.051 1.00 0.00 O ATOM 183 CB CYS A 14 -1.607 0.557 -0.983 1.00 0.00 C ATOM 184 SG CYS A 14 -1.339 2.296 -1.202 1.00 0.00 S ATOM 0 H CYS A 14 -1.905 1.059 -3.351 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.080 -0.489 -2.134 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.674 0.405 -0.823 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.101 0.258 -0.065 1.00 0.00 H new ATOM 188 N TRP A 15 -3.039 -1.860 -2.293 1.00 0.00 N ATOM 189 CA TRP A 15 -3.799 -3.087 -2.168 1.00 0.00 C ATOM 190 C TRP A 15 -2.997 -4.181 -2.863 1.00 0.00 C ATOM 191 O TRP A 15 -2.432 -5.057 -2.210 1.00 0.00 O ATOM 192 CB TRP A 15 -5.192 -2.903 -2.775 1.00 0.00 C ATOM 193 CG TRP A 15 -6.086 -1.880 -2.150 1.00 0.00 C ATOM 194 CD1 TRP A 15 -5.779 -1.110 -1.087 1.00 0.00 C ATOM 195 CD2 TRP A 15 -7.411 -1.445 -2.581 1.00 0.00 C ATOM 196 NE1 TRP A 15 -6.823 -0.257 -0.812 1.00 0.00 N ATOM 197 CE2 TRP A 15 -7.856 -0.407 -1.709 1.00 0.00 C ATOM 198 CE3 TRP A 15 -8.254 -1.772 -3.662 1.00 0.00 C ATOM 199 CZ2 TRP A 15 -9.088 0.242 -1.875 1.00 0.00 C ATOM 200 CZ3 TRP A 15 -9.494 -1.131 -3.840 1.00 0.00 C ATOM 201 CH2 TRP A 15 -9.915 -0.132 -2.945 1.00 0.00 C ATOM 0 H TRP A 15 -3.514 -1.127 -2.820 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.955 -3.364 -1.125 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -5.070 -2.645 -3.827 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -5.704 -3.864 -2.740 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -4.852 -1.156 -0.534 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -6.830 0.406 -0.037 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -7.943 -2.529 -4.367 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -9.396 1.018 -1.190 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -10.127 -1.408 -4.670 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -10.873 0.347 -3.081 1.00 0.00 H new ATOM 211 N THR A 16 -2.881 -4.096 -4.188 1.00 0.00 N ATOM 212 CA THR A 16 -2.051 -4.980 -4.974 1.00 0.00 C ATOM 213 C THR A 16 -0.605 -5.040 -4.458 1.00 0.00 C ATOM 214 O THR A 16 0.013 -6.081 -4.616 1.00 0.00 O ATOM 215 CB THR A 16 -2.148 -4.581 -6.455 1.00 0.00 C ATOM 216 OG1 THR A 16 -2.419 -3.207 -6.587 1.00 0.00 O ATOM 217 CG2 THR A 16 -3.302 -5.309 -7.148 1.00 0.00 C ATOM 0 H THR A 16 -3.373 -3.397 -4.745 1.00 0.00 H new ATOM 0 HA THR A 16 -2.423 -5.999 -4.871 1.00 0.00 H new ATOM 0 HB THR A 16 -1.191 -4.842 -6.907 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.600 -2.695 -6.423 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.346 -5.007 -8.194 1.00 0.00 H new ATOM 0 HG22 THR A 16 -3.142 -6.385 -7.087 1.00 0.00 H new ATOM 0 HG23 THR A 16 -4.241 -5.054 -6.657 1.00 0.00 H new ATOM 225 N ALA A 17 -0.051 -4.003 -3.821 1.00 0.00 N ATOM 226 CA ALA A 17 1.277 -4.062 -3.219 1.00 0.00 C ATOM 227 C ALA A 17 1.293 -5.094 -2.098 1.00 0.00 C ATOM 228 O ALA A 17 2.098 -6.021 -2.092 1.00 0.00 O ATOM 229 CB ALA A 17 1.730 -2.679 -2.738 1.00 0.00 C ATOM 0 H ALA A 17 -0.514 -3.101 -3.710 1.00 0.00 H new ATOM 0 HA ALA A 17 1.995 -4.378 -3.976 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.723 -2.755 -2.294 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.762 -1.992 -3.584 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.028 -2.305 -1.993 1.00 0.00 H new ATOM 235 N CYS A 18 0.358 -4.955 -1.161 1.00 0.00 N ATOM 236 CA CYS A 18 0.256 -5.896 -0.063 1.00 0.00 C ATOM 237 C CYS A 18 -0.047 -7.289 -0.594 1.00 0.00 C ATOM 238 O CYS A 18 0.423 -8.283 -0.050 1.00 0.00 O ATOM 239 CB CYS A 18 -0.804 -5.455 0.939 1.00 0.00 C ATOM 240 SG CYS A 18 -0.298 -5.869 2.627 1.00 0.00 S ATOM 0 H CYS A 18 -0.332 -4.204 -1.145 1.00 0.00 H new ATOM 0 HA CYS A 18 1.213 -5.923 0.458 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.966 -4.380 0.856 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.753 -5.939 0.709 1.00 0.00 H new ATOM 244 N LYS A 19 -0.819 -7.379 -1.679 1.00 0.00 N ATOM 245 CA LYS A 19 -1.105 -8.656 -2.292 1.00 0.00 C ATOM 246 C LYS A 19 0.157 -9.295 -2.870 1.00 0.00 C ATOM 247 O LYS A 19 0.458 -10.453 -2.598 1.00 0.00 O ATOM 248 CB LYS A 19 -2.147 -8.463 -3.381 1.00 0.00 C ATOM 249 CG LYS A 19 -3.485 -8.115 -2.777 1.00 0.00 C ATOM 250 CD LYS A 19 -4.701 -8.520 -3.624 1.00 0.00 C ATOM 251 CE LYS A 19 -4.737 -7.822 -4.988 1.00 0.00 C ATOM 252 NZ LYS A 19 -5.916 -8.225 -5.786 1.00 0.00 N ATOM 0 H LYS A 19 -1.251 -6.580 -2.142 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.490 -9.331 -1.528 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.830 -7.670 -4.059 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.235 -9.373 -3.974 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.563 -8.596 -1.802 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.522 -7.039 -2.606 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.689 -9.600 -3.774 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.614 -8.284 -3.077 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.750 -6.742 -4.842 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.827 -8.058 -5.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.902 -7.730 -6.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.891 -9.252 -5.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.785 -7.976 -5.271 1.00 0.00 H new ATOM 262 N LYS A 20 0.866 -8.521 -3.689 1.00 0.00 N ATOM 263 CA LYS A 20 2.124 -8.898 -4.325 1.00 0.00 C ATOM 264 C LYS A 20 3.090 -9.464 -3.278 1.00 0.00 C ATOM 265 O LYS A 20 3.714 -10.495 -3.523 1.00 0.00 O ATOM 266 CB LYS A 20 2.756 -7.701 -5.064 1.00 0.00 C ATOM 267 CG LYS A 20 2.073 -7.319 -6.393 1.00 0.00 C ATOM 268 CD LYS A 20 2.369 -5.842 -6.725 1.00 0.00 C ATOM 269 CE LYS A 20 1.642 -5.304 -7.970 1.00 0.00 C ATOM 270 NZ LYS A 20 1.595 -3.818 -7.999 1.00 0.00 N ATOM 0 H LYS A 20 0.567 -7.578 -3.937 1.00 0.00 H new ATOM 0 HA LYS A 20 1.918 -9.670 -5.067 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.739 -6.835 -4.402 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.803 -7.929 -5.264 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.434 -7.961 -7.196 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.997 -7.476 -6.318 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.094 -5.229 -5.867 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.443 -5.724 -6.869 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.145 -5.667 -8.866 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.626 -5.698 -7.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.484 -3.493 -8.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.790 -3.485 -7.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.478 -3.435 -7.606 1.00 0.00 H new ATOM 280 N VAL A 21 3.231 -8.806 -2.121 1.00 0.00 N ATOM 281 CA VAL A 21 4.094 -9.217 -1.065 1.00 0.00 C ATOM 282 C VAL A 21 3.463 -10.382 -0.301 1.00 0.00 C ATOM 283 O VAL A 21 3.993 -11.489 -0.337 1.00 0.00 O ATOM 284 CB VAL A 21 4.255 -7.957 -0.215 1.00 0.00 C ATOM 285 CG1 VAL A 21 5.069 -8.267 1.004 1.00 0.00 C ATOM 286 CG2 VAL A 21 4.995 -6.856 -0.982 1.00 0.00 C ATOM 0 H VAL A 21 2.721 -7.948 -1.911 1.00 0.00 H new ATOM 0 HA VAL A 21 5.063 -9.590 -1.398 1.00 0.00 H new ATOM 0 HB VAL A 21 3.254 -7.617 0.049 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.181 -7.365 1.606 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.567 -9.036 1.591 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.053 -8.626 0.703 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.093 -5.974 -0.349 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.986 -7.212 -1.264 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.434 -6.598 -1.880 1.00 0.00 H new ATOM 296 N THR A 22 2.383 -10.121 0.449 1.00 0.00 N ATOM 297 CA THR A 22 1.828 -11.088 1.379 1.00 0.00 C ATOM 298 C THR A 22 0.638 -11.830 0.770 1.00 0.00 C ATOM 299 O THR A 22 0.529 -13.048 0.893 1.00 0.00 O ATOM 300 CB THR A 22 1.414 -10.447 2.715 1.00 0.00 C ATOM 301 OG1 THR A 22 0.335 -9.550 2.554 1.00 0.00 O ATOM 302 CG2 THR A 22 2.552 -9.693 3.406 1.00 0.00 C ATOM 0 H THR A 22 1.879 -9.235 0.421 1.00 0.00 H new ATOM 0 HA THR A 22 2.625 -11.803 1.583 1.00 0.00 H new ATOM 0 HB THR A 22 1.120 -11.288 3.343 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.395 -9.121 1.675 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.190 -9.266 4.342 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.371 -10.381 3.614 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.906 -8.893 2.756 1.00 0.00 H new ATOM 310 N GLY A 23 -0.299 -11.070 0.195 1.00 0.00 N ATOM 311 CA GLY A 23 -1.651 -11.514 -0.134 1.00 0.00 C ATOM 312 C GLY A 23 -2.705 -10.620 0.530 1.00 0.00 C ATOM 313 O GLY A 23 -3.869 -10.616 0.127 1.00 0.00 O ATOM 0 H GLY A 23 -0.129 -10.098 -0.061 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.788 -11.501 -1.215 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.787 -12.545 0.192 1.00 0.00 H new ATOM 317 N SER A 24 -2.313 -9.848 1.546 1.00 0.00 N ATOM 318 CA SER A 24 -3.220 -9.180 2.474 1.00 0.00 C ATOM 319 C SER A 24 -3.746 -7.877 1.869 1.00 0.00 C ATOM 320 O SER A 24 -3.438 -6.798 2.362 1.00 0.00 O ATOM 321 CB SER A 24 -2.485 -8.915 3.794 1.00 0.00 C ATOM 322 OG SER A 24 -1.761 -10.064 4.199 1.00 0.00 O ATOM 0 H SER A 24 -1.330 -9.667 1.749 1.00 0.00 H new ATOM 0 HA SER A 24 -4.079 -9.823 2.668 1.00 0.00 H new ATOM 0 HB2 SER A 24 -1.804 -8.072 3.675 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.202 -8.639 4.567 1.00 0.00 H new ATOM 0 HG SER A 24 -0.934 -10.130 3.678 1.00 0.00 H new ATOM 327 N GLY A 25 -4.510 -7.974 0.784 1.00 0.00 N ATOM 328 CA GLY A 25 -4.671 -6.899 -0.185 1.00 0.00 C ATOM 329 C GLY A 25 -5.495 -5.666 0.225 1.00 0.00 C ATOM 330 O GLY A 25 -6.244 -5.165 -0.610 1.00 0.00 O ATOM 0 H GLY A 25 -5.041 -8.814 0.552 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.676 -6.555 -0.469 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.129 -7.323 -1.079 1.00 0.00 H new ATOM 334 N GLN A 26 -5.401 -5.173 1.465 1.00 0.00 N ATOM 335 CA GLN A 26 -6.187 -4.077 2.001 1.00 0.00 C ATOM 336 C GLN A 26 -5.245 -2.983 2.505 1.00 0.00 C ATOM 337 O GLN A 26 -4.298 -3.287 3.225 1.00 0.00 O ATOM 338 CB GLN A 26 -7.006 -4.609 3.177 1.00 0.00 C ATOM 339 CG GLN A 26 -7.761 -5.879 2.778 1.00 0.00 C ATOM 340 CD GLN A 26 -8.736 -6.344 3.856 1.00 0.00 C ATOM 341 OE1 GLN A 26 -8.883 -5.715 4.898 1.00 0.00 O ATOM 342 NE2 GLN A 26 -9.414 -7.464 3.617 1.00 0.00 N ATOM 0 H GLN A 26 -4.742 -5.551 2.146 1.00 0.00 H new ATOM 0 HA GLN A 26 -6.842 -3.668 1.232 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -6.347 -4.821 4.019 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -7.713 -3.848 3.508 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.308 -5.697 1.853 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.044 -6.674 2.574 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.273 -7.968 2.742 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -10.074 -7.818 4.309 1.00 0.00 H new ATOM 349 N GLY A 27 -5.483 -1.713 2.171 1.00 0.00 N ATOM 350 CA GLY A 27 -4.584 -0.644 2.579 1.00 0.00 C ATOM 351 C GLY A 27 -5.060 0.706 2.055 1.00 0.00 C ATOM 352 O GLY A 27 -6.198 0.822 1.605 1.00 0.00 O ATOM 0 H GLY A 27 -6.286 -1.406 1.623 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.521 -0.613 3.667 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.580 -0.848 2.207 1.00 0.00 H new ATOM 356 N LYS A 28 -4.185 1.715 2.072 1.00 0.00 N ATOM 357 CA LYS A 28 -4.381 2.973 1.366 1.00 0.00 C ATOM 358 C LYS A 28 -3.031 3.646 1.163 1.00 0.00 C ATOM 359 O LYS A 28 -2.075 3.326 1.876 1.00 0.00 O ATOM 360 CB LYS A 28 -5.411 3.871 2.072 1.00 0.00 C ATOM 361 CG LYS A 28 -5.092 4.257 3.527 1.00 0.00 C ATOM 362 CD LYS A 28 -4.103 5.432 3.627 1.00 0.00 C ATOM 363 CE LYS A 28 -4.023 6.034 5.037 1.00 0.00 C ATOM 364 NZ LYS A 28 -5.244 6.784 5.403 1.00 0.00 N ATOM 0 H LYS A 28 -3.306 1.674 2.588 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.808 2.777 0.383 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.522 4.787 1.491 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.376 3.364 2.056 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.017 4.521 4.039 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.676 3.393 4.045 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -3.112 5.091 3.327 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -4.399 6.209 2.923 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.860 5.235 5.761 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.161 6.698 5.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.095 7.268 6.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.453 7.487 4.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.044 6.125 5.490 1.00 0.00 H new ATOM 374 N CYS A 29 -2.942 4.545 0.177 1.00 0.00 N ATOM 375 CA CYS A 29 -1.703 5.235 -0.127 1.00 0.00 C ATOM 376 C CYS A 29 -1.668 6.539 0.658 1.00 0.00 C ATOM 377 O CYS A 29 -2.677 6.974 1.208 1.00 0.00 O ATOM 378 CB CYS A 29 -1.446 5.470 -1.622 1.00 0.00 C ATOM 379 SG CYS A 29 -1.689 7.075 -2.401 1.00 0.00 S ATOM 0 H CYS A 29 -3.724 4.807 -0.423 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.888 4.579 0.178 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.411 5.185 -1.810 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.074 4.762 -2.162 1.00 0.00 H new ATOM 383 N GLN A 30 -0.491 7.148 0.737 1.00 0.00 N ATOM 384 CA GLN A 30 -0.273 8.399 1.424 1.00 0.00 C ATOM 385 C GLN A 30 0.805 9.118 0.633 1.00 0.00 C ATOM 386 O GLN A 30 1.927 8.624 0.569 1.00 0.00 O ATOM 387 CB GLN A 30 0.202 8.094 2.849 1.00 0.00 C ATOM 388 CG GLN A 30 0.070 9.289 3.797 1.00 0.00 C ATOM 389 CD GLN A 30 0.321 8.876 5.245 1.00 0.00 C ATOM 390 OE1 GLN A 30 1.039 7.914 5.518 1.00 0.00 O ATOM 391 NE2 GLN A 30 -0.286 9.579 6.198 1.00 0.00 N ATOM 0 H GLN A 30 0.355 6.769 0.311 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.172 9.011 1.493 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.374 7.258 3.246 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.244 7.777 2.818 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.780 10.065 3.509 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.927 9.720 3.707 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.876 10.372 5.949 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -0.161 9.324 7.178 1.00 0.00 H new ATOM 398 N ASN A 31 0.500 10.264 0.032 1.00 0.00 N ATOM 399 CA ASN A 31 1.516 11.119 -0.563 1.00 0.00 C ATOM 400 C ASN A 31 2.074 10.474 -1.845 1.00 0.00 C ATOM 401 O ASN A 31 1.570 10.743 -2.932 1.00 0.00 O ATOM 402 CB ASN A 31 2.571 11.455 0.522 1.00 0.00 C ATOM 403 CG ASN A 31 3.252 12.803 0.312 1.00 0.00 C ATOM 404 OD1 ASN A 31 2.919 13.558 -0.594 1.00 0.00 O ATOM 405 ND2 ASN A 31 4.228 13.114 1.159 1.00 0.00 N ATOM 0 H ASN A 31 -0.451 10.622 -0.055 1.00 0.00 H new ATOM 0 HA ASN A 31 1.101 12.070 -0.896 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.089 11.449 1.500 1.00 0.00 H new ATOM 0 HB3 ASN A 31 3.329 10.672 0.535 1.00 0.00 H new ATOM 0 HD21 ASN A 31 4.722 14.001 1.064 1.00 0.00 H new ATOM 0 HD22 ASN A 31 4.483 12.465 1.904 1.00 0.00 H new ATOM 411 N ASN A 32 3.044 9.563 -1.696 1.00 0.00 N ATOM 412 CA ASN A 32 3.554 8.569 -2.640 1.00 0.00 C ATOM 413 C ASN A 32 4.308 7.562 -1.771 1.00 0.00 C ATOM 414 O ASN A 32 5.500 7.321 -1.934 1.00 0.00 O ATOM 415 CB ASN A 32 4.478 9.149 -3.723 1.00 0.00 C ATOM 416 CG ASN A 32 3.844 10.154 -4.628 1.00 0.00 C ATOM 417 OD1 ASN A 32 4.200 11.329 -4.652 1.00 0.00 O ATOM 418 ND2 ASN A 32 2.825 9.716 -5.308 1.00 0.00 N ATOM 0 H ASN A 32 3.545 9.501 -0.809 1.00 0.00 H new ATOM 0 HA ASN A 32 2.731 8.129 -3.203 1.00 0.00 H new ATOM 0 HB2 ASN A 32 5.336 9.612 -3.236 1.00 0.00 H new ATOM 0 HB3 ASN A 32 4.861 8.328 -4.329 1.00 0.00 H new ATOM 0 HD21 ASN A 32 2.287 10.357 -5.891 1.00 0.00 H new ATOM 0 HD22 ASN A 32 2.564 8.731 -5.259 1.00 0.00 H new ATOM 424 N GLN A 33 3.590 7.026 -0.790 1.00 0.00 N ATOM 425 CA GLN A 33 3.964 6.012 0.168 1.00 0.00 C ATOM 426 C GLN A 33 2.676 5.203 0.351 1.00 0.00 C ATOM 427 O GLN A 33 1.641 5.610 -0.180 1.00 0.00 O ATOM 428 CB GLN A 33 4.341 6.685 1.497 1.00 0.00 C ATOM 429 CG GLN A 33 5.463 7.732 1.411 1.00 0.00 C ATOM 430 CD GLN A 33 5.423 8.690 2.601 1.00 0.00 C ATOM 431 OE1 GLN A 33 4.788 9.742 2.538 1.00 0.00 O ATOM 432 NE2 GLN A 33 6.089 8.354 3.698 1.00 0.00 N ATOM 0 H GLN A 33 2.628 7.330 -0.637 1.00 0.00 H new ATOM 0 HA GLN A 33 4.811 5.405 -0.150 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.452 7.163 1.908 1.00 0.00 H new ATOM 0 HB3 GLN A 33 4.642 5.912 2.204 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.430 7.230 1.378 1.00 0.00 H new ATOM 0 HG3 GLN A 33 5.366 8.297 0.484 1.00 0.00 H new ATOM 0 HE21 GLN A 33 6.609 7.477 3.730 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.081 8.972 4.509 1.00 0.00 H new ATOM 439 N CYS A 34 2.671 4.098 1.095 1.00 0.00 N ATOM 440 CA CYS A 34 1.486 3.256 1.152 1.00 0.00 C ATOM 441 C CYS A 34 1.487 2.493 2.461 1.00 0.00 C ATOM 442 O CYS A 34 2.539 2.385 3.086 1.00 0.00 O ATOM 443 CB CYS A 34 1.512 2.298 -0.041 1.00 0.00 C ATOM 444 SG CYS A 34 0.656 2.548 -1.608 1.00 0.00 S ATOM 0 H CYS A 34 3.459 3.773 1.655 1.00 0.00 H new ATOM 0 HA CYS A 34 0.578 3.857 1.103 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.564 2.170 -0.295 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.158 1.340 0.340 1.00 0.00 H new ATOM 448 N ARG A 35 0.321 2.021 2.896 1.00 0.00 N ATOM 449 CA ARG A 35 0.142 1.391 4.194 1.00 0.00 C ATOM 450 C ARG A 35 -0.932 0.318 4.099 1.00 0.00 C ATOM 451 O ARG A 35 -1.907 0.509 3.373 1.00 0.00 O ATOM 452 CB ARG A 35 -0.171 2.485 5.231 1.00 0.00 C ATOM 453 CG ARG A 35 1.145 3.071 5.751 1.00 0.00 C ATOM 454 CD ARG A 35 1.436 4.572 5.524 1.00 0.00 C ATOM 455 NE ARG A 35 2.686 4.701 4.744 1.00 0.00 N ATOM 456 CZ ARG A 35 3.698 5.561 4.967 1.00 0.00 C ATOM 457 NH1 ARG A 35 3.476 6.752 5.523 1.00 0.00 N ATOM 458 NH2 ARG A 35 4.932 5.203 4.619 1.00 0.00 N ATOM 0 H ARG A 35 -0.536 2.068 2.346 1.00 0.00 H new ATOM 0 HA ARG A 35 1.051 0.884 4.519 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.780 3.269 4.779 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.749 2.068 6.056 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.187 2.886 6.824 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.959 2.505 5.298 1.00 0.00 H new ATOM 0 HD2 ARG A 35 0.608 5.041 4.992 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.532 5.087 6.480 1.00 0.00 H new ATOM 0 HE ARG A 35 2.793 4.069 3.950 1.00 0.00 H new ATOM 0 HH11 ARG A 35 2.529 7.023 5.786 1.00 0.00 H new ATOM 0 HH12 ARG A 35 4.253 7.392 5.685 1.00 0.00 H new ATOM 0 HH21 ARG A 35 5.097 4.292 4.192 1.00 0.00 H new ATOM 0 HH22 ARG A 35 5.712 5.840 4.779 1.00 0.00 H new ATOM 469 N CYS A 36 -0.720 -0.817 4.780 1.00 0.00 N ATOM 470 CA CYS A 36 -1.515 -2.030 4.606 1.00 0.00 C ATOM 471 C CYS A 36 -2.136 -2.456 5.932 1.00 0.00 C ATOM 472 O CYS A 36 -1.563 -2.200 6.992 1.00 0.00 O ATOM 473 CB CYS A 36 -0.658 -3.149 4.004 1.00 0.00 C ATOM 474 SG CYS A 36 -1.543 -4.719 3.823 1.00 0.00 S ATOM 0 H CYS A 36 0.020 -0.914 5.475 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.328 -1.821 3.910 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.294 -2.831 3.027 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.217 -3.305 4.635 1.00 0.00 H new ATOM 478 N TYR A 37 -3.319 -3.073 5.870 1.00 0.00 N ATOM 479 CA TYR A 37 -4.148 -3.449 7.001 1.00 0.00 C ATOM 480 C TYR A 37 -4.618 -4.895 6.842 1.00 0.00 C ATOM 481 O TYR A 37 -4.518 -5.468 5.755 1.00 0.00 O ATOM 482 CB TYR A 37 -5.334 -2.481 7.063 1.00 0.00 C ATOM 483 CG TYR A 37 -6.327 -2.758 8.172 1.00 0.00 C ATOM 484 CD1 TYR A 37 -6.052 -2.333 9.483 1.00 0.00 C ATOM 485 CD2 TYR A 37 -7.546 -3.404 7.884 1.00 0.00 C ATOM 486 CE1 TYR A 37 -6.997 -2.533 10.503 1.00 0.00 C ATOM 487 CE2 TYR A 37 -8.489 -3.605 8.906 1.00 0.00 C ATOM 488 CZ TYR A 37 -8.222 -3.163 10.211 1.00 0.00 C ATOM 489 OH TYR A 37 -9.155 -3.337 11.187 1.00 0.00 O ATOM 0 H TYR A 37 -3.740 -3.334 4.978 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.584 -3.388 7.932 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -4.951 -1.468 7.183 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.860 -2.512 6.109 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -5.112 -1.851 9.707 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -7.755 -3.744 6.880 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -6.784 -2.204 11.509 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -9.423 -4.101 8.687 1.00 0.00 H new ATOM 0 HH TYR A 37 -9.940 -3.787 10.812 1.00 0.00 H new TER 498 TYR A 37