USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=8 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 31 ASN : amide:sc= 1.09 K(o=1.9,f=-0.13) USER MOD Set 1.2: A 33 GLN : amide:sc= 0.789 K(o=1.9,f=-4.4!) USER MOD Single : A 1 PHE N :NH3+ -175:sc= 0.172 (180deg=0.157) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 160:sc= 0.659 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0959 USER MOD Single : A 16 THR OG1 : rot 77:sc= 1.66 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -106:sc= 0.533 (180deg=-1.03) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0.18) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 ASN : amide:sc= 0.509 K(o=0.51,f=-0.41) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -2.057 0.113 8.328 1.00 0.00 N ATOM 2 CA PHE A 1 -1.521 -0.512 9.527 1.00 0.00 C ATOM 3 C PHE A 1 -0.027 -0.796 9.333 1.00 0.00 C ATOM 4 O PHE A 1 0.804 -0.408 10.153 1.00 0.00 O ATOM 5 CB PHE A 1 -2.354 -1.759 9.842 1.00 0.00 C ATOM 6 CG PHE A 1 -2.283 -2.214 11.286 1.00 0.00 C ATOM 7 CD1 PHE A 1 -1.276 -3.100 11.710 1.00 0.00 C ATOM 8 CD2 PHE A 1 -3.239 -1.749 12.210 1.00 0.00 C ATOM 9 CE1 PHE A 1 -1.237 -3.532 13.048 1.00 0.00 C ATOM 10 CE2 PHE A 1 -3.201 -2.185 13.547 1.00 0.00 C ATOM 11 CZ PHE A 1 -2.201 -3.078 13.966 1.00 0.00 C ATOM 0 H1 PHE A 1 -3.048 0.382 8.490 1.00 0.00 H new ATOM 0 H2 PHE A 1 -1.500 0.962 8.100 1.00 0.00 H new ATOM 0 H3 PHE A 1 -2.006 -0.557 7.535 1.00 0.00 H new ATOM 0 HA PHE A 1 -1.593 0.148 10.391 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -3.395 -1.559 9.588 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -2.021 -2.575 9.200 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -0.533 -3.449 11.008 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -4.003 -1.056 11.891 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -0.465 -4.214 13.371 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -3.941 -1.833 14.251 1.00 0.00 H new ATOM 0 HZ PHE A 1 -2.172 -3.415 14.992 1.00 0.00 H new ATOM 20 N GLY A 2 0.290 -1.370 8.170 1.00 0.00 N ATOM 21 CA GLY A 2 1.602 -1.527 7.557 1.00 0.00 C ATOM 22 C GLY A 2 2.423 -0.235 7.570 1.00 0.00 C ATOM 23 O GLY A 2 1.934 0.802 7.999 1.00 0.00 O ATOM 0 H GLY A 2 -0.439 -1.774 7.581 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.153 -2.307 8.083 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.479 -1.863 6.527 1.00 0.00 H new ATOM 27 N LEU A 3 3.626 -0.235 7.005 1.00 0.00 N ATOM 28 CA LEU A 3 4.191 0.964 6.410 1.00 0.00 C ATOM 29 C LEU A 3 5.203 0.500 5.377 1.00 0.00 C ATOM 30 O LEU A 3 6.001 -0.391 5.663 1.00 0.00 O ATOM 31 CB LEU A 3 4.757 1.962 7.438 1.00 0.00 C ATOM 32 CG LEU A 3 5.945 1.442 8.259 1.00 0.00 C ATOM 33 CD1 LEU A 3 6.748 2.628 8.805 1.00 0.00 C ATOM 34 CD2 LEU A 3 5.517 0.555 9.438 1.00 0.00 C ATOM 0 H LEU A 3 4.228 -1.057 6.948 1.00 0.00 H new ATOM 0 HA LEU A 3 3.408 1.550 5.929 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.065 2.866 6.913 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.958 2.248 8.123 1.00 0.00 H new ATOM 0 HG LEU A 3 6.548 0.831 7.587 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.592 2.259 9.388 1.00 0.00 H new ATOM 0 HD12 LEU A 3 7.117 3.231 7.975 1.00 0.00 H new ATOM 0 HD13 LEU A 3 6.107 3.239 9.441 1.00 0.00 H new ATOM 0 HD21 LEU A 3 6.401 0.218 9.980 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.876 1.126 10.109 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.970 -0.310 9.063 1.00 0.00 H new ATOM 45 N ILE A 4 5.102 1.003 4.150 1.00 0.00 N ATOM 46 CA ILE A 4 5.909 0.569 3.045 1.00 0.00 C ATOM 47 C ILE A 4 6.289 1.832 2.263 1.00 0.00 C ATOM 48 O ILE A 4 5.606 2.856 2.368 1.00 0.00 O ATOM 49 CB ILE A 4 5.084 -0.453 2.247 1.00 0.00 C ATOM 50 CG1 ILE A 4 4.102 0.191 1.276 1.00 0.00 C ATOM 51 CG2 ILE A 4 4.282 -1.413 3.156 1.00 0.00 C ATOM 52 CD1 ILE A 4 4.107 -0.546 -0.045 1.00 0.00 C ATOM 0 H ILE A 4 4.439 1.738 3.905 1.00 0.00 H new ATOM 0 HA ILE A 4 6.835 0.068 3.327 1.00 0.00 H new ATOM 0 HB ILE A 4 5.833 -1.011 1.685 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.099 0.180 1.702 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.369 1.236 1.118 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.718 -2.113 2.539 1.00 0.00 H new ATOM 0 HG22 ILE A 4 4.969 -1.966 3.797 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.593 -0.838 3.774 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.400 -0.074 -0.728 1.00 0.00 H new ATOM 0 HD12 ILE A 4 5.107 -0.512 -0.477 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.817 -1.584 0.116 1.00 0.00 H new ATOM 63 N ASP A 5 7.350 1.757 1.469 1.00 0.00 N ATOM 64 CA ASP A 5 7.952 2.898 0.797 1.00 0.00 C ATOM 65 C ASP A 5 7.393 3.101 -0.613 1.00 0.00 C ATOM 66 O ASP A 5 7.726 4.094 -1.263 1.00 0.00 O ATOM 67 CB ASP A 5 9.459 2.639 0.691 1.00 0.00 C ATOM 68 CG ASP A 5 9.719 1.469 -0.247 1.00 0.00 C ATOM 69 OD1 ASP A 5 9.222 0.373 0.101 1.00 0.00 O ATOM 70 OD2 ASP A 5 10.343 1.708 -1.306 1.00 0.00 O ATOM 0 H ASP A 5 7.827 0.877 1.271 1.00 0.00 H new ATOM 0 HA ASP A 5 7.729 3.795 1.375 1.00 0.00 H new ATOM 0 HB2 ASP A 5 9.965 3.531 0.322 1.00 0.00 H new ATOM 0 HB3 ASP A 5 9.870 2.424 1.677 1.00 0.00 H new ATOM 74 N VAL A 6 6.610 2.146 -1.128 1.00 0.00 N ATOM 75 CA VAL A 6 6.400 2.076 -2.565 1.00 0.00 C ATOM 76 C VAL A 6 5.503 3.223 -3.033 1.00 0.00 C ATOM 77 O VAL A 6 4.479 3.524 -2.419 1.00 0.00 O ATOM 78 CB VAL A 6 5.901 0.685 -2.997 1.00 0.00 C ATOM 79 CG1 VAL A 6 5.703 0.611 -4.515 1.00 0.00 C ATOM 80 CG2 VAL A 6 6.929 -0.390 -2.602 1.00 0.00 C ATOM 0 H VAL A 6 6.126 1.432 -0.583 1.00 0.00 H new ATOM 0 HA VAL A 6 7.358 2.208 -3.068 1.00 0.00 H new ATOM 0 HB VAL A 6 4.948 0.512 -2.497 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.350 -0.384 -4.788 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.967 1.354 -4.823 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.651 0.810 -5.016 1.00 0.00 H new ATOM 0 HG21 VAL A 6 6.567 -1.371 -2.912 1.00 0.00 H new ATOM 0 HG22 VAL A 6 7.880 -0.182 -3.093 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.069 -0.380 -1.521 1.00 0.00 H new ATOM 90 N LYS A 7 5.919 3.867 -4.130 1.00 0.00 N ATOM 91 CA LYS A 7 5.306 5.051 -4.695 1.00 0.00 C ATOM 92 C LYS A 7 3.839 4.810 -5.045 1.00 0.00 C ATOM 93 O LYS A 7 3.528 4.253 -6.094 1.00 0.00 O ATOM 94 CB LYS A 7 6.094 5.544 -5.918 1.00 0.00 C ATOM 95 CG LYS A 7 7.392 6.295 -5.568 1.00 0.00 C ATOM 96 CD LYS A 7 8.521 5.382 -5.065 1.00 0.00 C ATOM 97 CE LYS A 7 9.827 6.176 -4.929 1.00 0.00 C ATOM 98 NZ LYS A 7 10.949 5.318 -4.491 1.00 0.00 N ATOM 0 H LYS A 7 6.730 3.554 -4.664 1.00 0.00 H new ATOM 0 HA LYS A 7 5.335 5.833 -3.936 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.340 4.689 -6.547 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.455 6.201 -6.508 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.739 6.833 -6.450 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.174 7.042 -4.804 1.00 0.00 H new ATOM 0 HD2 LYS A 7 8.248 4.951 -4.102 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.662 4.552 -5.757 1.00 0.00 H new ATOM 0 HE2 LYS A 7 10.074 6.636 -5.886 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.687 6.985 -4.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 11.813 5.891 -4.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 10.725 4.898 -3.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 11.099 4.560 -5.188 1.00 0.00 H new ATOM 108 N CYS A 8 2.931 5.282 -4.188 1.00 0.00 N ATOM 109 CA CYS A 8 1.521 5.318 -4.544 1.00 0.00 C ATOM 110 C CYS A 8 1.308 6.343 -5.647 1.00 0.00 C ATOM 111 O CYS A 8 1.722 7.496 -5.508 1.00 0.00 O ATOM 112 CB CYS A 8 0.616 5.606 -3.365 1.00 0.00 C ATOM 113 SG CYS A 8 0.045 7.299 -3.024 1.00 0.00 S ATOM 0 H CYS A 8 3.147 5.639 -3.257 1.00 0.00 H new ATOM 0 HA CYS A 8 1.247 4.324 -4.897 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.272 4.986 -3.484 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.132 5.256 -2.471 1.00 0.00 H new ATOM 117 N PHE A 9 0.632 5.911 -6.708 1.00 0.00 N ATOM 118 CA PHE A 9 -0.188 6.798 -7.517 1.00 0.00 C ATOM 119 C PHE A 9 -1.622 6.789 -6.983 1.00 0.00 C ATOM 120 O PHE A 9 -2.399 7.678 -7.317 1.00 0.00 O ATOM 121 CB PHE A 9 -0.129 6.373 -8.989 1.00 0.00 C ATOM 122 CG PHE A 9 1.195 6.704 -9.652 1.00 0.00 C ATOM 123 CD1 PHE A 9 2.294 5.835 -9.527 1.00 0.00 C ATOM 124 CD2 PHE A 9 1.349 7.934 -10.319 1.00 0.00 C ATOM 125 CE1 PHE A 9 3.534 6.180 -10.093 1.00 0.00 C ATOM 126 CE2 PHE A 9 2.590 8.280 -10.885 1.00 0.00 C ATOM 127 CZ PHE A 9 3.680 7.399 -10.777 1.00 0.00 C ATOM 0 H PHE A 9 0.639 4.942 -7.027 1.00 0.00 H new ATOM 0 HA PHE A 9 0.194 7.817 -7.455 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.305 5.299 -9.058 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.935 6.864 -9.535 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.185 4.901 -8.995 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.513 8.613 -10.396 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.375 5.508 -10.002 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.705 9.221 -11.402 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.630 7.659 -11.220 1.00 0.00 H new ATOM 136 N ALA A 10 -1.984 5.789 -6.164 1.00 0.00 N ATOM 137 CA ALA A 10 -3.318 5.645 -5.609 1.00 0.00 C ATOM 138 C ALA A 10 -3.297 4.560 -4.535 1.00 0.00 C ATOM 139 O ALA A 10 -2.559 3.581 -4.655 1.00 0.00 O ATOM 140 CB ALA A 10 -4.314 5.259 -6.709 1.00 0.00 C ATOM 0 H ALA A 10 -1.341 5.053 -5.871 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.629 6.594 -5.173 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.310 5.155 -6.278 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.329 6.035 -7.474 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.012 4.313 -7.158 1.00 0.00 H new ATOM 146 N SER A 11 -4.146 4.715 -3.516 1.00 0.00 N ATOM 147 CA SER A 11 -4.411 3.703 -2.498 1.00 0.00 C ATOM 148 C SER A 11 -4.666 2.329 -3.108 1.00 0.00 C ATOM 149 O SER A 11 -4.223 1.317 -2.568 1.00 0.00 O ATOM 150 CB SER A 11 -5.627 4.131 -1.682 1.00 0.00 C ATOM 151 OG SER A 11 -5.244 5.189 -0.822 1.00 0.00 O ATOM 0 H SER A 11 -4.681 5.572 -3.375 1.00 0.00 H new ATOM 0 HA SER A 11 -3.528 3.621 -1.864 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.432 4.453 -2.343 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.008 3.291 -1.102 1.00 0.00 H new ATOM 0 HG SER A 11 -6.041 5.683 -0.536 1.00 0.00 H new ATOM 156 N SER A 12 -5.389 2.289 -4.223 1.00 0.00 N ATOM 157 CA SER A 12 -5.738 1.049 -4.875 1.00 0.00 C ATOM 158 C SER A 12 -4.505 0.269 -5.334 1.00 0.00 C ATOM 159 O SER A 12 -4.593 -0.946 -5.481 1.00 0.00 O ATOM 160 CB SER A 12 -6.700 1.367 -6.023 1.00 0.00 C ATOM 161 OG SER A 12 -6.327 2.596 -6.622 1.00 0.00 O ATOM 0 H SER A 12 -5.746 3.121 -4.694 1.00 0.00 H new ATOM 0 HA SER A 12 -6.236 0.389 -4.165 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.678 0.567 -6.763 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.722 1.427 -5.650 1.00 0.00 H new ATOM 0 HG SER A 12 -6.941 2.801 -7.358 1.00 0.00 H new ATOM 166 N GLU A 13 -3.352 0.921 -5.540 1.00 0.00 N ATOM 167 CA GLU A 13 -2.146 0.170 -5.857 1.00 0.00 C ATOM 168 C GLU A 13 -1.685 -0.584 -4.621 1.00 0.00 C ATOM 169 O GLU A 13 -1.370 -1.755 -4.713 1.00 0.00 O ATOM 170 CB GLU A 13 -0.993 1.078 -6.246 1.00 0.00 C ATOM 171 CG GLU A 13 -0.060 0.457 -7.320 1.00 0.00 C ATOM 172 CD GLU A 13 0.459 -0.969 -7.089 1.00 0.00 C ATOM 173 OE1 GLU A 13 -0.297 -1.940 -7.330 1.00 0.00 O ATOM 174 OE2 GLU A 13 1.662 -1.152 -6.822 1.00 0.00 O ATOM 0 H GLU A 13 -3.237 1.933 -5.494 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.397 -0.491 -6.687 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.392 2.020 -6.622 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.407 1.312 -5.357 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -0.592 0.468 -8.271 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.804 1.112 -7.431 1.00 0.00 H new ATOM 179 N CYS A 14 -1.615 0.088 -3.460 1.00 0.00 N ATOM 180 CA CYS A 14 -1.152 -0.440 -2.190 1.00 0.00 C ATOM 181 C CYS A 14 -1.803 -1.774 -1.904 1.00 0.00 C ATOM 182 O CYS A 14 -1.260 -2.608 -1.188 1.00 0.00 O ATOM 183 CB CYS A 14 -1.596 0.464 -1.048 1.00 0.00 C ATOM 184 SG CYS A 14 -1.297 2.205 -1.188 1.00 0.00 S ATOM 0 H CYS A 14 -1.898 1.066 -3.391 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.067 -0.518 -2.257 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.668 0.321 -0.909 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.107 0.115 -0.139 1.00 0.00 H new ATOM 188 N TRP A 15 -3.004 -1.926 -2.452 1.00 0.00 N ATOM 189 CA TRP A 15 -3.739 -3.166 -2.341 1.00 0.00 C ATOM 190 C TRP A 15 -2.948 -4.241 -3.073 1.00 0.00 C ATOM 191 O TRP A 15 -2.366 -5.136 -2.458 1.00 0.00 O ATOM 192 CB TRP A 15 -5.152 -3.001 -2.911 1.00 0.00 C ATOM 193 CG TRP A 15 -6.055 -2.015 -2.245 1.00 0.00 C ATOM 194 CD1 TRP A 15 -5.734 -1.215 -1.209 1.00 0.00 C ATOM 195 CD2 TRP A 15 -7.441 -1.713 -2.565 1.00 0.00 C ATOM 196 NE1 TRP A 15 -6.824 -0.450 -0.859 1.00 0.00 N ATOM 197 CE2 TRP A 15 -7.910 -0.714 -1.663 1.00 0.00 C ATOM 198 CE3 TRP A 15 -8.351 -2.183 -3.533 1.00 0.00 C ATOM 199 CZ2 TRP A 15 -9.221 -0.216 -1.707 1.00 0.00 C ATOM 200 CZ3 TRP A 15 -9.667 -1.690 -3.593 1.00 0.00 C ATOM 201 CH2 TRP A 15 -10.106 -0.713 -2.679 1.00 0.00 C ATOM 0 H TRP A 15 -3.485 -1.197 -2.979 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.858 -3.457 -1.297 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -5.060 -2.718 -3.960 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -5.641 -3.975 -2.885 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -4.768 -1.179 -0.727 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -6.827 0.229 -0.098 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -8.033 -2.934 -4.241 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -9.545 0.538 -1.005 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -10.346 -2.064 -4.346 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -11.121 -0.346 -2.725 1.00 0.00 H new ATOM 211 N THR A 16 -2.869 -4.113 -4.396 1.00 0.00 N ATOM 212 CA THR A 16 -2.040 -4.952 -5.231 1.00 0.00 C ATOM 213 C THR A 16 -0.587 -4.994 -4.731 1.00 0.00 C ATOM 214 O THR A 16 0.060 -6.011 -4.925 1.00 0.00 O ATOM 215 CB THR A 16 -2.190 -4.507 -6.693 1.00 0.00 C ATOM 216 OG1 THR A 16 -2.554 -3.148 -6.765 1.00 0.00 O ATOM 217 CG2 THR A 16 -3.318 -5.289 -7.376 1.00 0.00 C ATOM 0 H THR A 16 -3.391 -3.409 -4.918 1.00 0.00 H new ATOM 0 HA THR A 16 -2.376 -5.987 -5.171 1.00 0.00 H new ATOM 0 HB THR A 16 -1.231 -4.683 -7.180 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.768 -2.589 -6.590 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.412 -4.962 -8.412 1.00 0.00 H new ATOM 0 HG22 THR A 16 -3.089 -6.354 -7.351 1.00 0.00 H new ATOM 0 HG23 THR A 16 -4.256 -5.107 -6.852 1.00 0.00 H new ATOM 225 N ALA A 17 -0.060 -3.966 -4.053 1.00 0.00 N ATOM 226 CA ALA A 17 1.280 -3.985 -3.482 1.00 0.00 C ATOM 227 C ALA A 17 1.381 -5.011 -2.363 1.00 0.00 C ATOM 228 O ALA A 17 2.149 -5.967 -2.469 1.00 0.00 O ATOM 229 CB ALA A 17 1.719 -2.590 -3.032 1.00 0.00 C ATOM 0 H ALA A 17 -0.561 -3.093 -3.888 1.00 0.00 H new ATOM 0 HA ALA A 17 1.975 -4.292 -4.264 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.723 -2.643 -2.611 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.719 -1.915 -3.888 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.028 -2.217 -2.276 1.00 0.00 H new ATOM 235 N CYS A 18 0.596 -4.837 -1.298 1.00 0.00 N ATOM 236 CA CYS A 18 0.609 -5.772 -0.184 1.00 0.00 C ATOM 237 C CYS A 18 0.274 -7.181 -0.664 1.00 0.00 C ATOM 238 O CYS A 18 0.748 -8.177 -0.108 1.00 0.00 O ATOM 239 CB CYS A 18 -0.285 -5.322 0.976 1.00 0.00 C ATOM 240 SG CYS A 18 0.732 -4.688 2.343 1.00 0.00 S ATOM 0 H CYS A 18 -0.053 -4.058 -1.188 1.00 0.00 H new ATOM 0 HA CYS A 18 1.622 -5.788 0.219 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.973 -4.548 0.636 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.892 -6.158 1.322 1.00 0.00 H new ATOM 244 N LYS A 19 -0.537 -7.278 -1.717 1.00 0.00 N ATOM 245 CA LYS A 19 -0.807 -8.541 -2.361 1.00 0.00 C ATOM 246 C LYS A 19 0.404 -9.130 -3.084 1.00 0.00 C ATOM 247 O LYS A 19 0.713 -10.301 -2.892 1.00 0.00 O ATOM 248 CB LYS A 19 -2.009 -8.350 -3.255 1.00 0.00 C ATOM 249 CG LYS A 19 -3.215 -8.209 -2.359 1.00 0.00 C ATOM 250 CD LYS A 19 -4.354 -9.191 -2.647 1.00 0.00 C ATOM 251 CE LYS A 19 -5.061 -8.867 -3.972 1.00 0.00 C ATOM 252 NZ LYS A 19 -6.179 -9.794 -4.242 1.00 0.00 N ATOM 0 H LYS A 19 -1.017 -6.483 -2.137 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.031 -9.294 -1.605 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.888 -7.464 -3.879 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.127 -9.200 -3.928 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.897 -8.338 -1.324 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.600 -7.193 -2.450 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.959 -10.206 -2.684 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.077 -9.160 -1.832 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.437 -7.844 -3.942 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.342 -8.918 -4.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.629 -9.541 -5.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.817 -10.768 -4.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.879 -9.727 -3.475 1.00 0.00 H new ATOM 262 N LYS A 20 1.069 -8.324 -3.913 1.00 0.00 N ATOM 263 CA LYS A 20 2.264 -8.707 -4.668 1.00 0.00 C ATOM 264 C LYS A 20 3.288 -9.351 -3.727 1.00 0.00 C ATOM 265 O LYS A 20 3.798 -10.425 -4.032 1.00 0.00 O ATOM 266 CB LYS A 20 2.887 -7.509 -5.414 1.00 0.00 C ATOM 267 CG LYS A 20 2.181 -7.104 -6.726 1.00 0.00 C ATOM 268 CD LYS A 20 2.441 -5.610 -7.013 1.00 0.00 C ATOM 269 CE LYS A 20 1.692 -5.033 -8.226 1.00 0.00 C ATOM 270 NZ LYS A 20 1.563 -3.551 -8.168 1.00 0.00 N ATOM 0 H LYS A 20 0.783 -7.360 -4.083 1.00 0.00 H new ATOM 0 HA LYS A 20 1.964 -9.431 -5.425 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.892 -6.649 -4.744 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.927 -7.744 -5.639 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.549 -7.713 -7.552 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.110 -7.289 -6.646 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.166 -5.034 -6.129 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.511 -5.467 -7.166 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.217 -5.313 -9.139 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.699 -5.479 -8.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.584 -3.297 -7.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.206 -3.175 -7.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.809 -3.145 -9.093 1.00 0.00 H new ATOM 280 N VAL A 21 3.591 -8.712 -2.592 1.00 0.00 N ATOM 281 CA VAL A 21 4.448 -9.318 -1.587 1.00 0.00 C ATOM 282 C VAL A 21 3.773 -10.528 -0.932 1.00 0.00 C ATOM 283 O VAL A 21 4.274 -11.645 -1.043 1.00 0.00 O ATOM 284 CB VAL A 21 4.903 -8.299 -0.522 1.00 0.00 C ATOM 285 CG1 VAL A 21 6.369 -7.934 -0.741 1.00 0.00 C ATOM 286 CG2 VAL A 21 4.114 -6.992 -0.457 1.00 0.00 C ATOM 0 H VAL A 21 3.253 -7.779 -2.354 1.00 0.00 H new ATOM 0 HA VAL A 21 5.341 -9.668 -2.105 1.00 0.00 H new ATOM 0 HB VAL A 21 4.725 -8.816 0.421 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.682 -7.214 0.015 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.983 -8.831 -0.664 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.491 -7.495 -1.731 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.525 -6.357 0.328 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.184 -6.477 -1.415 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.069 -7.209 -0.238 1.00 0.00 H new ATOM 296 N THR A 22 2.701 -10.301 -0.171 1.00 0.00 N ATOM 297 CA THR A 22 2.247 -11.213 0.844 1.00 0.00 C ATOM 298 C THR A 22 0.883 -11.791 0.470 1.00 0.00 C ATOM 299 O THR A 22 0.671 -12.995 0.573 1.00 0.00 O ATOM 300 CB THR A 22 2.212 -10.365 2.122 1.00 0.00 C ATOM 301 OG1 THR A 22 3.529 -10.071 2.540 1.00 0.00 O ATOM 302 CG2 THR A 22 1.452 -11.061 3.224 1.00 0.00 C ATOM 0 H THR A 22 2.126 -9.463 -0.255 1.00 0.00 H new ATOM 0 HA THR A 22 2.892 -12.083 0.970 1.00 0.00 H new ATOM 0 HB THR A 22 1.691 -9.434 1.899 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.500 -9.528 3.355 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.446 -10.433 4.115 1.00 0.00 H new ATOM 0 HG22 THR A 22 0.427 -11.242 2.901 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.933 -12.012 3.453 1.00 0.00 H new ATOM 310 N GLY A 23 -0.056 -10.916 0.101 1.00 0.00 N ATOM 311 CA GLY A 23 -1.455 -11.291 -0.116 1.00 0.00 C ATOM 312 C GLY A 23 -2.440 -10.331 0.561 1.00 0.00 C ATOM 313 O GLY A 23 -3.627 -10.332 0.235 1.00 0.00 O ATOM 0 H GLY A 23 0.133 -9.926 -0.056 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.658 -11.316 -1.187 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.619 -12.300 0.263 1.00 0.00 H new ATOM 317 N SER A 24 -1.959 -9.508 1.495 1.00 0.00 N ATOM 318 CA SER A 24 -2.784 -8.772 2.451 1.00 0.00 C ATOM 319 C SER A 24 -3.409 -7.526 1.823 1.00 0.00 C ATOM 320 O SER A 24 -3.141 -6.408 2.247 1.00 0.00 O ATOM 321 CB SER A 24 -1.913 -8.404 3.657 1.00 0.00 C ATOM 322 OG SER A 24 -1.271 -9.568 4.140 1.00 0.00 O ATOM 0 H SER A 24 -0.961 -9.332 1.609 1.00 0.00 H new ATOM 0 HA SER A 24 -3.613 -9.404 2.769 1.00 0.00 H new ATOM 0 HB2 SER A 24 -1.172 -7.658 3.371 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.526 -7.960 4.442 1.00 0.00 H new ATOM 0 HG SER A 24 -0.711 -9.337 4.911 1.00 0.00 H new ATOM 327 N GLY A 25 -4.241 -7.701 0.800 1.00 0.00 N ATOM 328 CA GLY A 25 -4.538 -6.640 -0.153 1.00 0.00 C ATOM 329 C GLY A 25 -5.392 -5.477 0.373 1.00 0.00 C ATOM 330 O GLY A 25 -5.754 -4.604 -0.407 1.00 0.00 O ATOM 0 H GLY A 25 -4.725 -8.578 0.610 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.595 -6.234 -0.519 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.049 -7.081 -1.009 1.00 0.00 H new ATOM 334 N GLN A 26 -5.787 -5.467 1.645 1.00 0.00 N ATOM 335 CA GLN A 26 -6.654 -4.441 2.199 1.00 0.00 C ATOM 336 C GLN A 26 -5.771 -3.318 2.752 1.00 0.00 C ATOM 337 O GLN A 26 -5.062 -3.546 3.731 1.00 0.00 O ATOM 338 CB GLN A 26 -7.529 -5.062 3.295 1.00 0.00 C ATOM 339 CG GLN A 26 -8.253 -6.317 2.794 1.00 0.00 C ATOM 340 CD GLN A 26 -9.142 -6.912 3.881 1.00 0.00 C ATOM 341 OE1 GLN A 26 -8.646 -7.420 4.881 1.00 0.00 O ATOM 342 NE2 GLN A 26 -10.459 -6.862 3.700 1.00 0.00 N ATOM 0 H GLN A 26 -5.510 -6.178 2.321 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.315 -4.027 1.438 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -6.910 -5.317 4.155 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -8.261 -4.330 3.635 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.858 -6.067 1.922 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.521 -7.058 2.473 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -10.842 -6.433 2.858 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -11.086 -7.253 4.404 1.00 0.00 H new ATOM 349 N GLY A 27 -5.769 -2.135 2.128 1.00 0.00 N ATOM 350 CA GLY A 27 -4.810 -1.097 2.484 1.00 0.00 C ATOM 351 C GLY A 27 -5.157 0.293 1.968 1.00 0.00 C ATOM 352 O GLY A 27 -6.306 0.566 1.620 1.00 0.00 O ATOM 0 H GLY A 27 -6.416 -1.879 1.382 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.726 -1.056 3.570 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.830 -1.379 2.099 1.00 0.00 H new ATOM 356 N LYS A 28 -4.161 1.184 1.937 1.00 0.00 N ATOM 357 CA LYS A 28 -4.333 2.585 1.570 1.00 0.00 C ATOM 358 C LYS A 28 -2.964 3.226 1.388 1.00 0.00 C ATOM 359 O LYS A 28 -1.999 2.792 2.022 1.00 0.00 O ATOM 360 CB LYS A 28 -5.133 3.327 2.661 1.00 0.00 C ATOM 361 CG LYS A 28 -6.445 3.908 2.123 1.00 0.00 C ATOM 362 CD LYS A 28 -7.213 4.606 3.254 1.00 0.00 C ATOM 363 CE LYS A 28 -8.407 5.422 2.734 1.00 0.00 C ATOM 364 NZ LYS A 28 -9.420 4.583 2.063 1.00 0.00 N ATOM 0 H LYS A 28 -3.198 0.943 2.171 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.889 2.650 0.635 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.350 2.641 3.480 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.523 4.131 3.072 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.237 4.617 1.322 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.055 3.113 1.694 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.568 3.859 3.963 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.535 5.264 3.797 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.872 5.950 3.567 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.049 6.179 2.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.203 5.182 1.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.987 4.099 1.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.785 3.876 2.733 1.00 0.00 H new ATOM 374 N CYS A 29 -2.883 4.237 0.514 1.00 0.00 N ATOM 375 CA CYS A 29 -1.641 4.945 0.268 1.00 0.00 C ATOM 376 C CYS A 29 -1.588 6.181 1.157 1.00 0.00 C ATOM 377 O CYS A 29 -2.618 6.664 1.627 1.00 0.00 O ATOM 378 CB CYS A 29 -1.414 5.346 -1.195 1.00 0.00 C ATOM 379 SG CYS A 29 -1.595 7.057 -1.731 1.00 0.00 S ATOM 0 H CYS A 29 -3.674 4.577 -0.033 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.838 4.248 0.507 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.403 5.035 -1.457 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.098 4.749 -1.799 1.00 0.00 H new ATOM 383 N GLN A 30 -0.384 6.704 1.353 1.00 0.00 N ATOM 384 CA GLN A 30 -0.139 8.014 1.908 1.00 0.00 C ATOM 385 C GLN A 30 0.919 8.635 1.016 1.00 0.00 C ATOM 386 O GLN A 30 1.943 8.003 0.784 1.00 0.00 O ATOM 387 CB GLN A 30 0.435 7.858 3.319 1.00 0.00 C ATOM 388 CG GLN A 30 0.472 9.195 4.069 1.00 0.00 C ATOM 389 CD GLN A 30 1.348 9.112 5.314 1.00 0.00 C ATOM 390 OE1 GLN A 30 2.366 9.785 5.410 1.00 0.00 O ATOM 391 NE2 GLN A 30 0.965 8.278 6.277 1.00 0.00 N ATOM 0 H GLN A 30 0.474 6.204 1.119 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.046 8.617 1.959 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.167 7.143 3.880 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.443 7.447 3.258 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.851 9.974 3.408 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.540 9.482 4.353 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.111 7.730 6.168 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.525 8.186 7.125 1.00 0.00 H new ATOM 398 N ASN A 31 0.729 9.873 0.565 1.00 0.00 N ATOM 399 CA ASN A 31 1.805 10.671 0.013 1.00 0.00 C ATOM 400 C ASN A 31 2.299 10.069 -1.312 1.00 0.00 C ATOM 401 O ASN A 31 1.728 10.364 -2.358 1.00 0.00 O ATOM 402 CB ASN A 31 2.879 10.854 1.103 1.00 0.00 C ATOM 403 CG ASN A 31 3.908 11.892 0.676 1.00 0.00 C ATOM 404 OD1 ASN A 31 3.639 13.086 0.695 1.00 0.00 O ATOM 405 ND2 ASN A 31 5.093 11.445 0.270 1.00 0.00 N ATOM 0 H ASN A 31 -0.176 10.344 0.575 1.00 0.00 H new ATOM 0 HA ASN A 31 1.470 11.671 -0.262 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.408 11.164 2.036 1.00 0.00 H new ATOM 0 HB3 ASN A 31 3.374 9.902 1.296 1.00 0.00 H new ATOM 0 HD21 ASN A 31 5.809 12.104 -0.037 1.00 0.00 H new ATOM 0 HD22 ASN A 31 5.286 10.443 0.266 1.00 0.00 H new ATOM 411 N ASN A 32 3.298 9.185 -1.250 1.00 0.00 N ATOM 412 CA ASN A 32 3.733 8.244 -2.283 1.00 0.00 C ATOM 413 C ASN A 32 4.448 7.109 -1.549 1.00 0.00 C ATOM 414 O ASN A 32 5.606 6.795 -1.811 1.00 0.00 O ATOM 415 CB ASN A 32 4.669 8.868 -3.327 1.00 0.00 C ATOM 416 CG ASN A 32 4.130 10.073 -4.021 1.00 0.00 C ATOM 417 OD1 ASN A 32 4.571 11.201 -3.816 1.00 0.00 O ATOM 418 ND2 ASN A 32 3.105 9.849 -4.791 1.00 0.00 N ATOM 0 H ASN A 32 3.869 9.103 -0.408 1.00 0.00 H new ATOM 0 HA ASN A 32 2.864 7.902 -2.846 1.00 0.00 H new ATOM 0 HB2 ASN A 32 5.605 9.138 -2.838 1.00 0.00 H new ATOM 0 HB3 ASN A 32 4.907 8.113 -4.076 1.00 0.00 H new ATOM 0 HD21 ASN A 32 2.634 10.627 -5.253 1.00 0.00 H new ATOM 0 HD22 ASN A 32 2.773 8.895 -4.933 1.00 0.00 H new ATOM 424 N GLN A 33 3.743 6.539 -0.579 1.00 0.00 N ATOM 425 CA GLN A 33 4.109 5.455 0.307 1.00 0.00 C ATOM 426 C GLN A 33 2.773 4.784 0.635 1.00 0.00 C ATOM 427 O GLN A 33 1.731 5.262 0.179 1.00 0.00 O ATOM 428 CB GLN A 33 4.756 6.026 1.579 1.00 0.00 C ATOM 429 CG GLN A 33 6.205 6.496 1.376 1.00 0.00 C ATOM 430 CD GLN A 33 6.360 7.955 0.947 1.00 0.00 C ATOM 431 OE1 GLN A 33 5.392 8.680 0.713 1.00 0.00 O ATOM 432 NE2 GLN A 33 7.600 8.423 0.860 1.00 0.00 N ATOM 0 H GLN A 33 2.798 6.866 -0.377 1.00 0.00 H new ATOM 0 HA GLN A 33 4.826 4.761 -0.130 1.00 0.00 H new ATOM 0 HB2 GLN A 33 4.158 6.864 1.936 1.00 0.00 H new ATOM 0 HB3 GLN A 33 4.736 5.265 2.359 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.752 6.347 2.307 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.675 5.861 0.625 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.391 7.810 1.057 1.00 0.00 H new ATOM 0 HE22 GLN A 33 7.761 9.395 0.596 1.00 0.00 H new ATOM 439 N CYS A 34 2.741 3.688 1.395 1.00 0.00 N ATOM 440 CA CYS A 34 1.530 2.887 1.438 1.00 0.00 C ATOM 441 C CYS A 34 1.504 1.997 2.673 1.00 0.00 C ATOM 442 O CYS A 34 2.512 1.855 3.366 1.00 0.00 O ATOM 443 CB CYS A 34 1.497 2.031 0.162 1.00 0.00 C ATOM 444 SG CYS A 34 0.731 2.446 -1.421 1.00 0.00 S ATOM 0 H CYS A 34 3.513 3.348 1.968 1.00 0.00 H new ATOM 0 HA CYS A 34 0.656 3.536 1.492 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.541 1.823 -0.071 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.043 1.087 0.462 1.00 0.00 H new ATOM 448 N ARG A 35 0.331 1.411 2.942 1.00 0.00 N ATOM 449 CA ARG A 35 0.080 0.521 4.064 1.00 0.00 C ATOM 450 C ARG A 35 -0.935 -0.530 3.652 1.00 0.00 C ATOM 451 O ARG A 35 -1.725 -0.310 2.730 1.00 0.00 O ATOM 452 CB ARG A 35 -0.524 1.287 5.248 1.00 0.00 C ATOM 453 CG ARG A 35 0.352 2.473 5.619 1.00 0.00 C ATOM 454 CD ARG A 35 -0.207 3.314 6.766 1.00 0.00 C ATOM 455 NE ARG A 35 0.073 2.591 7.991 1.00 0.00 N ATOM 456 CZ ARG A 35 0.172 3.049 9.244 1.00 0.00 C ATOM 457 NH1 ARG A 35 -0.308 4.259 9.544 1.00 0.00 N ATOM 458 NH2 ARG A 35 0.764 2.294 10.174 1.00 0.00 N ATOM 0 H ARG A 35 -0.494 1.554 2.359 1.00 0.00 H new ATOM 0 HA ARG A 35 1.031 0.073 4.354 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.525 1.633 4.992 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.627 0.621 6.105 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.342 2.110 5.895 1.00 0.00 H new ATOM 0 HG3 ARG A 35 0.479 3.108 4.742 1.00 0.00 H new ATOM 0 HD2 ARG A 35 0.257 4.300 6.784 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.279 3.469 6.645 1.00 0.00 H new ATOM 0 HE ARG A 35 0.215 1.587 7.882 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.747 4.828 8.820 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -0.236 4.614 10.497 1.00 0.00 H new ATOM 0 HH21 ARG A 35 1.136 1.377 9.926 1.00 0.00 H new ATOM 0 HH22 ARG A 35 0.844 2.635 11.132 1.00 0.00 H new ATOM 469 N CYS A 36 -0.956 -1.616 4.419 1.00 0.00 N ATOM 470 CA CYS A 36 -2.067 -2.561 4.443 1.00 0.00 C ATOM 471 C CYS A 36 -2.466 -2.850 5.874 1.00 0.00 C ATOM 472 O CYS A 36 -1.916 -2.256 6.791 1.00 0.00 O ATOM 473 CB CYS A 36 -1.812 -3.803 3.605 1.00 0.00 C ATOM 474 SG CYS A 36 -0.445 -4.876 4.041 1.00 0.00 S ATOM 0 H CYS A 36 -0.193 -1.867 5.048 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.925 -2.097 3.956 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.721 -4.404 3.622 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.662 -3.480 2.575 1.00 0.00 H new ATOM 478 N TYR A 37 -3.497 -3.664 6.055 1.00 0.00 N ATOM 479 CA TYR A 37 -4.112 -3.924 7.338 1.00 0.00 C ATOM 480 C TYR A 37 -3.247 -4.842 8.211 1.00 0.00 C ATOM 481 O TYR A 37 -2.162 -5.260 7.809 1.00 0.00 O ATOM 482 CB TYR A 37 -5.507 -4.496 7.084 1.00 0.00 C ATOM 483 CG TYR A 37 -5.565 -6.004 6.918 1.00 0.00 C ATOM 484 CD1 TYR A 37 -5.136 -6.604 5.719 1.00 0.00 C ATOM 485 CD2 TYR A 37 -6.011 -6.812 7.982 1.00 0.00 C ATOM 486 CE1 TYR A 37 -5.229 -7.996 5.556 1.00 0.00 C ATOM 487 CE2 TYR A 37 -6.056 -8.210 7.834 1.00 0.00 C ATOM 488 CZ TYR A 37 -5.691 -8.800 6.612 1.00 0.00 C ATOM 489 OH TYR A 37 -5.739 -10.153 6.457 1.00 0.00 O ATOM 0 H TYR A 37 -3.937 -4.173 5.288 1.00 0.00 H new ATOM 0 HA TYR A 37 -4.202 -2.997 7.904 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -6.155 -4.212 7.913 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.915 -4.031 6.186 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -4.735 -5.993 4.924 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -6.319 -6.358 8.912 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -4.945 -8.449 4.618 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -6.371 -8.830 8.660 1.00 0.00 H new ATOM 0 HH TYR A 37 -6.080 -10.564 7.278 1.00 0.00 H new TER 498 TYR A 37