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 22 THR OG1 : rot -43:sc= 1.02 USER MOD Set 1.2: A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 1 PHE N :NH3+ -132:sc= 0.253 (180deg=-0.837) USER MOD Single : A 7 LYS NZ :NH3+ 165:sc= -0.721 (180deg=-0.924!) USER MOD Single : A 11 SER OG : rot 30:sc= 0.839 USER MOD Single : A 12 SER OG : rot 180:sc= 0.112 USER MOD Single : A 16 THR OG1 : rot 74:sc= 1.56 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -0.289 X(o=-0.29,f=-0.49) USER MOD Single : A 31 ASN : amide:sc= -0.107 X(o=-0.11,f=0) USER MOD Single : A 32 ASN : amide:sc= 0.429 K(o=0.43,f=-0.52) USER MOD Single : A 33 GLN : amide:sc= 1.06 K(o=1.1,f=-0.7) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -0.775 -0.073 11.278 1.00 0.00 N ATOM 2 CA PHE A 1 -0.805 -1.012 10.163 1.00 0.00 C ATOM 3 C PHE A 1 0.529 -1.018 9.417 1.00 0.00 C ATOM 4 O PHE A 1 1.463 -0.313 9.806 1.00 0.00 O ATOM 5 CB PHE A 1 -1.963 -0.640 9.228 1.00 0.00 C ATOM 6 CG PHE A 1 -3.293 -0.571 9.945 1.00 0.00 C ATOM 7 CD1 PHE A 1 -3.909 -1.765 10.362 1.00 0.00 C ATOM 8 CD2 PHE A 1 -3.816 0.671 10.356 1.00 0.00 C ATOM 9 CE1 PHE A 1 -5.060 -1.718 11.167 1.00 0.00 C ATOM 10 CE2 PHE A 1 -4.965 0.718 11.164 1.00 0.00 C ATOM 11 CZ PHE A 1 -5.588 -0.477 11.568 1.00 0.00 C ATOM 0 H1 PHE A 1 -1.143 -0.537 12.133 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.204 0.235 11.446 1.00 0.00 H new ATOM 0 H3 PHE A 1 -1.364 0.753 11.052 1.00 0.00 H new ATOM 0 HA PHE A 1 -0.963 -2.021 10.544 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -1.755 0.324 8.764 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -2.026 -1.374 8.424 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -3.497 -2.718 10.063 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -3.334 1.588 10.050 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -5.539 -2.635 11.478 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -5.369 1.670 11.474 1.00 0.00 H new ATOM 0 HZ PHE A 1 -6.473 -0.442 12.187 1.00 0.00 H new ATOM 20 N GLY A 2 0.597 -1.775 8.317 1.00 0.00 N ATOM 21 CA GLY A 2 1.718 -1.780 7.399 1.00 0.00 C ATOM 22 C GLY A 2 2.221 -0.372 7.134 1.00 0.00 C ATOM 23 O GLY A 2 1.405 0.541 7.048 1.00 0.00 O ATOM 0 H GLY A 2 -0.149 -2.414 8.042 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.525 -2.385 7.811 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.419 -2.244 6.459 1.00 0.00 H new ATOM 27 N LEU A 3 3.528 -0.170 6.994 1.00 0.00 N ATOM 28 CA LEU A 3 4.088 1.060 6.476 1.00 0.00 C ATOM 29 C LEU A 3 5.272 0.663 5.613 1.00 0.00 C ATOM 30 O LEU A 3 6.066 -0.183 6.018 1.00 0.00 O ATOM 31 CB LEU A 3 4.413 2.079 7.579 1.00 0.00 C ATOM 32 CG LEU A 3 5.531 1.676 8.553 1.00 0.00 C ATOM 33 CD1 LEU A 3 6.008 2.923 9.305 1.00 0.00 C ATOM 34 CD2 LEU A 3 5.089 0.625 9.580 1.00 0.00 C ATOM 0 H LEU A 3 4.230 -0.867 7.242 1.00 0.00 H new ATOM 0 HA LEU A 3 3.362 1.598 5.867 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.691 3.021 7.107 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.506 2.266 8.154 1.00 0.00 H new ATOM 0 HG LEU A 3 6.329 1.233 7.957 1.00 0.00 H new ATOM 0 HD11 LEU A 3 6.802 2.648 9.999 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.387 3.655 8.592 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.175 3.355 9.859 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.925 0.384 10.237 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.264 1.020 10.172 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.764 -0.277 9.061 1.00 0.00 H new ATOM 45 N ILE A 4 5.312 1.175 4.385 1.00 0.00 N ATOM 46 CA ILE A 4 6.188 0.675 3.351 1.00 0.00 C ATOM 47 C ILE A 4 6.898 1.872 2.713 1.00 0.00 C ATOM 48 O ILE A 4 6.676 3.006 3.143 1.00 0.00 O ATOM 49 CB ILE A 4 5.302 -0.130 2.380 1.00 0.00 C ATOM 50 CG1 ILE A 4 4.514 0.738 1.393 1.00 0.00 C ATOM 51 CG2 ILE A 4 4.303 -1.035 3.131 1.00 0.00 C ATOM 52 CD1 ILE A 4 4.733 0.245 -0.028 1.00 0.00 C ATOM 0 H ILE A 4 4.728 1.956 4.086 1.00 0.00 H new ATOM 0 HA ILE A 4 6.974 0.012 3.713 1.00 0.00 H new ATOM 0 HB ILE A 4 6.008 -0.735 1.811 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.452 0.707 1.637 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.830 1.778 1.478 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.698 -1.585 2.411 1.00 0.00 H new ATOM 0 HG22 ILE A 4 4.850 -1.739 3.758 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.655 -0.421 3.756 1.00 0.00 H new ATOM 0 HD11 ILE A 4 4.168 0.869 -0.721 1.00 0.00 H new ATOM 0 HD12 ILE A 4 5.794 0.299 -0.273 1.00 0.00 H new ATOM 0 HD13 ILE A 4 4.394 -0.788 -0.111 1.00 0.00 H new ATOM 63 N ASP A 5 7.697 1.652 1.665 1.00 0.00 N ATOM 64 CA ASP A 5 8.079 2.728 0.761 1.00 0.00 C ATOM 65 C ASP A 5 8.117 2.239 -0.676 1.00 0.00 C ATOM 66 O ASP A 5 9.163 1.888 -1.219 1.00 0.00 O ATOM 67 CB ASP A 5 9.376 3.415 1.172 1.00 0.00 C ATOM 68 CG ASP A 5 9.731 4.499 0.162 1.00 0.00 C ATOM 69 OD1 ASP A 5 8.803 5.113 -0.406 1.00 0.00 O ATOM 70 OD2 ASP A 5 10.926 4.725 -0.116 1.00 0.00 O ATOM 0 H ASP A 5 8.088 0.741 1.427 1.00 0.00 H new ATOM 0 HA ASP A 5 7.308 3.495 0.831 1.00 0.00 H new ATOM 0 HB2 ASP A 5 9.268 3.852 2.165 1.00 0.00 H new ATOM 0 HB3 ASP A 5 10.182 2.684 1.232 1.00 0.00 H new ATOM 74 N VAL A 6 6.939 2.244 -1.284 1.00 0.00 N ATOM 75 CA VAL A 6 6.766 2.219 -2.722 1.00 0.00 C ATOM 76 C VAL A 6 5.792 3.351 -3.038 1.00 0.00 C ATOM 77 O VAL A 6 4.814 3.559 -2.320 1.00 0.00 O ATOM 78 CB VAL A 6 6.291 0.843 -3.226 1.00 0.00 C ATOM 79 CG1 VAL A 6 6.099 0.865 -4.749 1.00 0.00 C ATOM 80 CG2 VAL A 6 7.325 -0.242 -2.887 1.00 0.00 C ATOM 0 H VAL A 6 6.056 2.266 -0.773 1.00 0.00 H new ATOM 0 HA VAL A 6 7.710 2.372 -3.245 1.00 0.00 H new ATOM 0 HB VAL A 6 5.344 0.620 -2.735 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.763 -0.115 -5.088 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.352 1.615 -5.011 1.00 0.00 H new ATOM 0 HG13 VAL A 6 7.045 1.111 -5.231 1.00 0.00 H new ATOM 0 HG21 VAL A 6 6.972 -1.207 -3.251 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.275 -0.000 -3.363 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.462 -0.289 -1.807 1.00 0.00 H new ATOM 90 N LYS A 7 6.128 4.127 -4.064 1.00 0.00 N ATOM 91 CA LYS A 7 5.477 5.376 -4.399 1.00 0.00 C ATOM 92 C LYS A 7 4.058 5.115 -4.901 1.00 0.00 C ATOM 93 O LYS A 7 3.868 4.577 -5.992 1.00 0.00 O ATOM 94 CB LYS A 7 6.341 6.159 -5.402 1.00 0.00 C ATOM 95 CG LYS A 7 7.504 6.928 -4.739 1.00 0.00 C ATOM 96 CD LYS A 7 8.407 6.077 -3.830 1.00 0.00 C ATOM 97 CE LYS A 7 9.621 6.879 -3.344 1.00 0.00 C ATOM 98 NZ LYS A 7 10.338 6.175 -2.264 1.00 0.00 N ATOM 0 H LYS A 7 6.887 3.890 -4.703 1.00 0.00 H new ATOM 0 HA LYS A 7 5.379 5.998 -3.510 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.747 5.466 -6.139 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.709 6.865 -5.941 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.118 7.375 -5.521 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.090 7.748 -4.151 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.834 5.724 -2.972 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.745 5.194 -4.373 1.00 0.00 H new ATOM 0 HE2 LYS A 7 10.300 7.055 -4.178 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.294 7.856 -2.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 11.276 6.604 -2.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 9.796 6.252 -1.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 10.448 5.172 -2.517 1.00 0.00 H new ATOM 108 N CYS A 8 3.061 5.517 -4.109 1.00 0.00 N ATOM 109 CA CYS A 8 1.659 5.422 -4.497 1.00 0.00 C ATOM 110 C CYS A 8 1.402 6.254 -5.737 1.00 0.00 C ATOM 111 O CYS A 8 1.676 7.454 -5.754 1.00 0.00 O ATOM 112 CB CYS A 8 0.731 5.848 -3.376 1.00 0.00 C ATOM 113 SG CYS A 8 -0.611 7.026 -3.704 1.00 0.00 S ATOM 0 H CYS A 8 3.207 5.917 -3.182 1.00 0.00 H new ATOM 0 HA CYS A 8 1.448 4.375 -4.716 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.276 4.944 -2.971 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.351 6.274 -2.587 1.00 0.00 H new ATOM 117 N PHE A 9 0.813 5.591 -6.730 1.00 0.00 N ATOM 118 CA PHE A 9 0.060 6.236 -7.787 1.00 0.00 C ATOM 119 C PHE A 9 -1.411 6.360 -7.369 1.00 0.00 C ATOM 120 O PHE A 9 -2.157 7.113 -7.988 1.00 0.00 O ATOM 121 CB PHE A 9 0.214 5.429 -9.088 1.00 0.00 C ATOM 122 CG PHE A 9 0.470 6.299 -10.301 1.00 0.00 C ATOM 123 CD1 PHE A 9 1.780 6.729 -10.583 1.00 0.00 C ATOM 124 CD2 PHE A 9 -0.602 6.752 -11.093 1.00 0.00 C ATOM 125 CE1 PHE A 9 2.023 7.585 -11.671 1.00 0.00 C ATOM 126 CE2 PHE A 9 -0.356 7.601 -12.188 1.00 0.00 C ATOM 127 CZ PHE A 9 0.956 8.013 -12.479 1.00 0.00 C ATOM 0 H PHE A 9 0.850 4.575 -6.818 1.00 0.00 H new ATOM 0 HA PHE A 9 0.443 7.241 -7.964 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.036 4.723 -8.975 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.690 4.842 -9.253 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.600 6.401 -9.962 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.612 6.448 -10.861 1.00 0.00 H new ATOM 0 HE1 PHE A 9 3.029 7.914 -11.886 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.176 7.936 -12.805 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.144 8.659 -13.324 1.00 0.00 H new ATOM 136 N ALA A 10 -1.832 5.614 -6.333 1.00 0.00 N ATOM 137 CA ALA A 10 -3.199 5.555 -5.834 1.00 0.00 C ATOM 138 C ALA A 10 -3.248 4.575 -4.658 1.00 0.00 C ATOM 139 O ALA A 10 -2.466 3.629 -4.608 1.00 0.00 O ATOM 140 CB ALA A 10 -4.166 5.072 -6.924 1.00 0.00 C ATOM 0 H ALA A 10 -1.197 5.015 -5.806 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.502 6.555 -5.522 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.179 5.038 -6.523 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.134 5.759 -7.770 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.873 4.076 -7.255 1.00 0.00 H new ATOM 146 N SER A 11 -4.197 4.768 -3.738 1.00 0.00 N ATOM 147 CA SER A 11 -4.469 3.817 -2.661 1.00 0.00 C ATOM 148 C SER A 11 -4.751 2.416 -3.189 1.00 0.00 C ATOM 149 O SER A 11 -4.353 1.431 -2.572 1.00 0.00 O ATOM 150 CB SER A 11 -5.657 4.302 -1.834 1.00 0.00 C ATOM 151 OG SER A 11 -5.259 5.382 -1.015 1.00 0.00 O ATOM 0 H SER A 11 -4.799 5.591 -3.721 1.00 0.00 H new ATOM 0 HA SER A 11 -3.576 3.761 -2.039 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.468 4.612 -2.493 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.040 3.488 -1.218 1.00 0.00 H new ATOM 0 HG SER A 11 -4.536 5.877 -1.454 1.00 0.00 H new ATOM 156 N SER A 12 -5.448 2.324 -4.319 1.00 0.00 N ATOM 157 CA SER A 12 -5.765 1.055 -4.934 1.00 0.00 C ATOM 158 C SER A 12 -4.504 0.277 -5.311 1.00 0.00 C ATOM 159 O SER A 12 -4.556 -0.943 -5.408 1.00 0.00 O ATOM 160 CB SER A 12 -6.670 1.314 -6.142 1.00 0.00 C ATOM 161 OG SER A 12 -6.405 2.608 -6.664 1.00 0.00 O ATOM 0 H SER A 12 -5.805 3.133 -4.828 1.00 0.00 H new ATOM 0 HA SER A 12 -6.295 0.425 -4.220 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.496 0.559 -6.908 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.717 1.236 -5.849 1.00 0.00 H new ATOM 0 HG SER A 12 -6.983 2.773 -7.438 1.00 0.00 H new ATOM 166 N GLU A 13 -3.363 0.954 -5.497 1.00 0.00 N ATOM 167 CA GLU A 13 -2.117 0.259 -5.751 1.00 0.00 C ATOM 168 C GLU A 13 -1.701 -0.515 -4.505 1.00 0.00 C ATOM 169 O GLU A 13 -1.413 -1.696 -4.565 1.00 0.00 O ATOM 170 CB GLU A 13 -1.018 1.265 -6.045 1.00 0.00 C ATOM 171 CG GLU A 13 0.073 0.682 -6.964 1.00 0.00 C ATOM 172 CD GLU A 13 0.635 -0.663 -6.496 1.00 0.00 C ATOM 173 OE1 GLU A 13 1.562 -0.624 -5.663 1.00 0.00 O ATOM 174 OE2 GLU A 13 0.105 -1.702 -6.955 1.00 0.00 O ATOM 0 H GLU A 13 -3.288 1.971 -5.475 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.262 -0.413 -6.597 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.452 2.148 -6.514 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.566 1.591 -5.108 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -0.338 0.562 -7.966 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.891 1.399 -7.038 1.00 0.00 H new ATOM 179 N CYS A 14 -1.677 0.156 -3.346 1.00 0.00 N ATOM 180 CA CYS A 14 -1.257 -0.371 -2.062 1.00 0.00 C ATOM 181 C CYS A 14 -1.936 -1.695 -1.780 1.00 0.00 C ATOM 182 O CYS A 14 -1.421 -2.528 -1.041 1.00 0.00 O ATOM 183 CB CYS A 14 -1.689 0.590 -0.963 1.00 0.00 C ATOM 184 SG CYS A 14 -1.311 2.310 -1.191 1.00 0.00 S ATOM 0 H CYS A 14 -1.967 1.132 -3.287 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.175 -0.499 -2.086 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.768 0.495 -0.837 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.229 0.264 -0.030 1.00 0.00 H new ATOM 188 N TRP A 15 -3.117 -1.853 -2.369 1.00 0.00 N ATOM 189 CA TRP A 15 -3.832 -3.115 -2.320 1.00 0.00 C ATOM 190 C TRP A 15 -2.992 -4.167 -3.040 1.00 0.00 C ATOM 191 O TRP A 15 -2.476 -5.087 -2.406 1.00 0.00 O ATOM 192 CB TRP A 15 -5.226 -2.985 -2.935 1.00 0.00 C ATOM 193 CG TRP A 15 -6.157 -1.979 -2.345 1.00 0.00 C ATOM 194 CD1 TRP A 15 -5.877 -1.161 -1.315 1.00 0.00 C ATOM 195 CD2 TRP A 15 -7.517 -1.652 -2.754 1.00 0.00 C ATOM 196 NE1 TRP A 15 -6.962 -0.363 -1.045 1.00 0.00 N ATOM 197 CE2 TRP A 15 -8.009 -0.618 -1.903 1.00 0.00 C ATOM 198 CE3 TRP A 15 -8.383 -2.120 -3.763 1.00 0.00 C ATOM 199 CZ2 TRP A 15 -9.300 -0.084 -2.038 1.00 0.00 C ATOM 200 CZ3 TRP A 15 -9.680 -1.595 -3.909 1.00 0.00 C ATOM 201 CH2 TRP A 15 -10.142 -0.581 -3.046 1.00 0.00 C ATOM 0 H TRP A 15 -3.597 -1.117 -2.887 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.982 -3.418 -1.284 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -5.105 -2.749 -3.992 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -5.709 -3.961 -2.879 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -4.939 -1.135 -0.780 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -6.989 0.333 -0.300 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -8.045 -2.895 -4.435 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -9.641 0.698 -1.376 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -10.326 -1.972 -4.688 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -11.141 -0.187 -3.160 1.00 0.00 H new ATOM 211 N THR A 16 -2.811 -4.013 -4.353 1.00 0.00 N ATOM 212 CA THR A 16 -1.940 -4.859 -5.139 1.00 0.00 C ATOM 213 C THR A 16 -0.533 -4.931 -4.539 1.00 0.00 C ATOM 214 O THR A 16 0.077 -5.985 -4.645 1.00 0.00 O ATOM 215 CB THR A 16 -1.948 -4.405 -6.609 1.00 0.00 C ATOM 216 OG1 THR A 16 -2.205 -3.022 -6.727 1.00 0.00 O ATOM 217 CG2 THR A 16 -3.063 -5.121 -7.374 1.00 0.00 C ATOM 0 H THR A 16 -3.275 -3.286 -4.898 1.00 0.00 H new ATOM 0 HA THR A 16 -2.322 -5.880 -5.114 1.00 0.00 H new ATOM 0 HB THR A 16 -0.964 -4.641 -7.013 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.414 -2.517 -6.446 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.060 -4.793 -8.413 1.00 0.00 H new ATOM 0 HG22 THR A 16 -2.899 -6.198 -7.333 1.00 0.00 H new ATOM 0 HG23 THR A 16 -4.026 -4.883 -6.921 1.00 0.00 H new ATOM 225 N ALA A 17 -0.001 -3.903 -3.873 1.00 0.00 N ATOM 226 CA ALA A 17 1.282 -4.026 -3.192 1.00 0.00 C ATOM 227 C ALA A 17 1.201 -5.077 -2.084 1.00 0.00 C ATOM 228 O ALA A 17 1.960 -6.047 -2.076 1.00 0.00 O ATOM 229 CB ALA A 17 1.746 -2.673 -2.650 1.00 0.00 C ATOM 0 H ALA A 17 -0.438 -2.985 -3.793 1.00 0.00 H new ATOM 0 HA ALA A 17 2.026 -4.359 -3.915 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.705 -2.792 -2.147 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.854 -1.968 -3.475 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.010 -2.293 -1.942 1.00 0.00 H new ATOM 235 N CYS A 18 0.248 -4.907 -1.165 1.00 0.00 N ATOM 236 CA CYS A 18 0.022 -5.843 -0.070 1.00 0.00 C ATOM 237 C CYS A 18 -0.183 -7.251 -0.625 1.00 0.00 C ATOM 238 O CYS A 18 0.276 -8.232 -0.045 1.00 0.00 O ATOM 239 CB CYS A 18 -1.205 -5.435 0.751 1.00 0.00 C ATOM 240 SG CYS A 18 -1.141 -5.934 2.486 1.00 0.00 S ATOM 0 H CYS A 18 -0.390 -4.111 -1.163 1.00 0.00 H new ATOM 0 HA CYS A 18 0.898 -5.828 0.579 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.317 -4.352 0.701 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.094 -5.869 0.293 1.00 0.00 H new ATOM 244 N LYS A 19 -0.867 -7.361 -1.768 1.00 0.00 N ATOM 245 CA LYS A 19 -1.088 -8.626 -2.427 1.00 0.00 C ATOM 246 C LYS A 19 0.216 -9.226 -2.956 1.00 0.00 C ATOM 247 O LYS A 19 0.543 -10.377 -2.689 1.00 0.00 O ATOM 248 CB LYS A 19 -2.044 -8.411 -3.595 1.00 0.00 C ATOM 249 CG LYS A 19 -3.450 -8.158 -3.116 1.00 0.00 C ATOM 250 CD LYS A 19 -4.538 -8.459 -4.154 1.00 0.00 C ATOM 251 CE LYS A 19 -4.823 -9.970 -4.224 1.00 0.00 C ATOM 252 NZ LYS A 19 -5.927 -10.292 -5.150 1.00 0.00 N ATOM 0 H LYS A 19 -1.279 -6.565 -2.254 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.508 -9.320 -1.699 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.705 -7.566 -4.194 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.031 -9.287 -4.244 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.633 -8.765 -2.229 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.535 -7.115 -2.811 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.452 -7.924 -3.896 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.223 -8.098 -5.133 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.921 -10.493 -4.542 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.069 -10.337 -3.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.081 -11.320 -5.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.796 -9.816 -4.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.683 -9.967 -6.107 1.00 0.00 H new ATOM 262 N LYS A 20 0.929 -8.441 -3.750 1.00 0.00 N ATOM 263 CA LYS A 20 2.193 -8.818 -4.371 1.00 0.00 C ATOM 264 C LYS A 20 3.180 -9.310 -3.308 1.00 0.00 C ATOM 265 O LYS A 20 3.916 -10.262 -3.556 1.00 0.00 O ATOM 266 CB LYS A 20 2.767 -7.652 -5.196 1.00 0.00 C ATOM 267 CG LYS A 20 1.955 -7.405 -6.483 1.00 0.00 C ATOM 268 CD LYS A 20 2.082 -5.955 -6.987 1.00 0.00 C ATOM 269 CE LYS A 20 3.412 -5.634 -7.683 1.00 0.00 C ATOM 270 NZ LYS A 20 3.455 -6.141 -9.069 1.00 0.00 N ATOM 0 H LYS A 20 0.636 -7.494 -3.988 1.00 0.00 H new ATOM 0 HA LYS A 20 2.015 -9.641 -5.063 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.772 -6.746 -4.590 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.803 -7.867 -5.456 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.295 -8.088 -7.261 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.905 -7.631 -6.296 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.266 -5.753 -7.681 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.957 -5.278 -6.142 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.566 -4.555 -7.688 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.232 -6.070 -7.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.371 -5.901 -9.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.335 -7.174 -9.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.689 -5.706 -9.622 1.00 0.00 H new ATOM 280 N VAL A 21 3.203 -8.682 -2.131 1.00 0.00 N ATOM 281 CA VAL A 21 4.030 -9.051 -1.029 1.00 0.00 C ATOM 282 C VAL A 21 3.463 -10.289 -0.341 1.00 0.00 C ATOM 283 O VAL A 21 4.162 -11.290 -0.228 1.00 0.00 O ATOM 284 CB VAL A 21 3.982 -7.827 -0.124 1.00 0.00 C ATOM 285 CG1 VAL A 21 4.601 -8.094 1.215 1.00 0.00 C ATOM 286 CG2 VAL A 21 4.741 -6.661 -0.760 1.00 0.00 C ATOM 0 H VAL A 21 2.615 -7.873 -1.933 1.00 0.00 H new ATOM 0 HA VAL A 21 5.050 -9.311 -1.312 1.00 0.00 H new ATOM 0 HB VAL A 21 2.928 -7.581 0.007 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.545 -7.194 1.828 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.064 -8.904 1.709 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.645 -8.379 1.083 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.697 -5.795 -0.100 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.782 -6.946 -0.915 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.286 -6.411 -1.718 1.00 0.00 H new ATOM 296 N THR A 22 2.235 -10.179 0.195 1.00 0.00 N ATOM 297 CA THR A 22 1.716 -11.118 1.177 1.00 0.00 C ATOM 298 C THR A 22 0.275 -11.584 0.903 1.00 0.00 C ATOM 299 O THR A 22 -0.377 -12.125 1.795 1.00 0.00 O ATOM 300 CB THR A 22 1.899 -10.568 2.609 1.00 0.00 C ATOM 301 OG1 THR A 22 1.502 -11.512 3.579 1.00 0.00 O ATOM 302 CG2 THR A 22 1.144 -9.256 2.856 1.00 0.00 C ATOM 0 H THR A 22 1.583 -9.433 -0.047 1.00 0.00 H new ATOM 0 HA THR A 22 2.314 -12.024 1.081 1.00 0.00 H new ATOM 0 HB THR A 22 2.966 -10.365 2.703 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.662 -11.933 3.301 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.315 -8.925 3.880 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.502 -8.494 2.164 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.077 -9.415 2.700 1.00 0.00 H new ATOM 310 N GLY A 23 -0.279 -11.345 -0.284 1.00 0.00 N ATOM 311 CA GLY A 23 -1.633 -11.772 -0.654 1.00 0.00 C ATOM 312 C GLY A 23 -2.754 -10.918 -0.041 1.00 0.00 C ATOM 313 O GLY A 23 -3.848 -10.826 -0.603 1.00 0.00 O ATOM 0 H GLY A 23 0.204 -10.842 -1.028 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.725 -11.747 -1.740 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.772 -12.808 -0.346 1.00 0.00 H new ATOM 317 N SER A 24 -2.500 -10.284 1.104 1.00 0.00 N ATOM 318 CA SER A 24 -3.505 -9.736 2.009 1.00 0.00 C ATOM 319 C SER A 24 -4.002 -8.369 1.534 1.00 0.00 C ATOM 320 O SER A 24 -3.801 -7.375 2.217 1.00 0.00 O ATOM 321 CB SER A 24 -2.890 -9.650 3.414 1.00 0.00 C ATOM 322 OG SER A 24 -2.115 -10.802 3.691 1.00 0.00 O ATOM 0 H SER A 24 -1.548 -10.133 1.438 1.00 0.00 H new ATOM 0 HA SER A 24 -4.377 -10.390 2.027 1.00 0.00 H new ATOM 0 HB2 SER A 24 -2.267 -8.759 3.490 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.681 -9.550 4.157 1.00 0.00 H new ATOM 0 HG SER A 24 -1.730 -10.729 4.589 1.00 0.00 H new ATOM 327 N GLY A 25 -4.629 -8.322 0.357 1.00 0.00 N ATOM 328 CA GLY A 25 -4.748 -7.134 -0.485 1.00 0.00 C ATOM 329 C GLY A 25 -5.588 -5.944 0.016 1.00 0.00 C ATOM 330 O GLY A 25 -6.430 -5.467 -0.741 1.00 0.00 O ATOM 0 H GLY A 25 -5.083 -9.140 -0.049 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.740 -6.767 -0.680 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.163 -7.450 -1.442 1.00 0.00 H new ATOM 334 N GLN A 26 -5.404 -5.454 1.248 1.00 0.00 N ATOM 335 CA GLN A 26 -6.217 -4.432 1.882 1.00 0.00 C ATOM 336 C GLN A 26 -5.318 -3.345 2.479 1.00 0.00 C ATOM 337 O GLN A 26 -4.515 -3.637 3.367 1.00 0.00 O ATOM 338 CB GLN A 26 -7.043 -5.093 2.985 1.00 0.00 C ATOM 339 CG GLN A 26 -7.744 -6.349 2.462 1.00 0.00 C ATOM 340 CD GLN A 26 -8.725 -6.943 3.466 1.00 0.00 C ATOM 341 OE1 GLN A 26 -8.723 -6.593 4.641 1.00 0.00 O ATOM 342 NE2 GLN A 26 -9.573 -7.864 3.016 1.00 0.00 N ATOM 0 H GLN A 26 -4.648 -5.780 1.850 1.00 0.00 H new ATOM 0 HA GLN A 26 -6.876 -3.968 1.148 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -6.396 -5.354 3.823 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -7.784 -4.388 3.362 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.276 -6.106 1.542 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.994 -7.098 2.208 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.554 -8.138 2.034 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -10.242 -8.296 3.653 1.00 0.00 H new ATOM 349 N GLY A 27 -5.442 -2.097 2.019 1.00 0.00 N ATOM 350 CA GLY A 27 -4.599 -1.002 2.478 1.00 0.00 C ATOM 351 C GLY A 27 -5.071 0.335 1.917 1.00 0.00 C ATOM 352 O GLY A 27 -6.179 0.412 1.394 1.00 0.00 O ATOM 0 H GLY A 27 -6.131 -1.823 1.318 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.609 -0.965 3.567 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.568 -1.182 2.174 1.00 0.00 H new ATOM 356 N LYS A 28 -4.232 1.370 1.996 1.00 0.00 N ATOM 357 CA LYS A 28 -4.423 2.652 1.326 1.00 0.00 C ATOM 358 C LYS A 28 -3.078 3.368 1.254 1.00 0.00 C ATOM 359 O LYS A 28 -2.148 3.009 1.983 1.00 0.00 O ATOM 360 CB LYS A 28 -5.448 3.555 2.038 1.00 0.00 C ATOM 361 CG LYS A 28 -6.912 3.162 1.791 1.00 0.00 C ATOM 362 CD LYS A 28 -7.825 4.393 1.878 1.00 0.00 C ATOM 363 CE LYS A 28 -9.283 4.002 1.591 1.00 0.00 C ATOM 364 NZ LYS A 28 -10.179 5.176 1.572 1.00 0.00 N ATOM 0 H LYS A 28 -3.374 1.335 2.547 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.818 2.450 0.330 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.253 3.531 3.110 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.299 4.584 1.709 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.009 2.699 0.809 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.223 2.419 2.525 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.750 4.839 2.870 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -7.497 5.148 1.163 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.338 3.489 0.631 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.625 3.298 2.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.152 4.867 1.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.147 5.652 2.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.869 5.837 0.831 1.00 0.00 H new ATOM 374 N CYS A 29 -2.971 4.351 0.355 1.00 0.00 N ATOM 375 CA CYS A 29 -1.731 5.077 0.152 1.00 0.00 C ATOM 376 C CYS A 29 -1.729 6.310 1.042 1.00 0.00 C ATOM 377 O CYS A 29 -2.781 6.755 1.499 1.00 0.00 O ATOM 378 CB CYS A 29 -1.464 5.461 -1.309 1.00 0.00 C ATOM 379 SG CYS A 29 -1.549 7.180 -1.843 1.00 0.00 S ATOM 0 H CYS A 29 -3.738 4.658 -0.243 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.917 4.405 0.424 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.467 5.097 -1.558 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.170 4.900 -1.921 1.00 0.00 H new ATOM 383 N GLN A 30 -0.548 6.879 1.254 1.00 0.00 N ATOM 384 CA GLN A 30 -0.380 8.195 1.825 1.00 0.00 C ATOM 385 C GLN A 30 0.636 8.906 0.950 1.00 0.00 C ATOM 386 O GLN A 30 1.683 8.332 0.662 1.00 0.00 O ATOM 387 CB GLN A 30 0.161 8.062 3.250 1.00 0.00 C ATOM 388 CG GLN A 30 0.203 9.397 4.005 1.00 0.00 C ATOM 389 CD GLN A 30 -1.138 10.117 3.968 1.00 0.00 C ATOM 390 OE1 GLN A 30 -1.344 10.992 3.132 1.00 0.00 O ATOM 391 NE2 GLN A 30 -2.068 9.731 4.836 1.00 0.00 N ATOM 0 H GLN A 30 0.335 6.422 1.026 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.321 8.744 1.867 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.460 7.358 3.804 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.166 7.641 3.213 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.490 9.218 5.041 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.970 10.037 3.568 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.859 9.000 5.516 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.991 10.166 4.822 1.00 0.00 H new ATOM 398 N ASN A 31 0.368 10.150 0.569 1.00 0.00 N ATOM 399 CA ASN A 31 1.364 11.011 -0.049 1.00 0.00 C ATOM 400 C ASN A 31 1.838 10.450 -1.405 1.00 0.00 C ATOM 401 O ASN A 31 1.262 10.770 -2.436 1.00 0.00 O ATOM 402 CB ASN A 31 2.491 11.264 0.978 1.00 0.00 C ATOM 403 CG ASN A 31 3.281 12.518 0.620 1.00 0.00 C ATOM 404 OD1 ASN A 31 3.125 13.553 1.258 1.00 0.00 O ATOM 405 ND2 ASN A 31 4.128 12.446 -0.401 1.00 0.00 N ATOM 0 H ASN A 31 -0.546 10.588 0.681 1.00 0.00 H new ATOM 0 HA ASN A 31 0.934 11.979 -0.306 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.063 11.371 1.975 1.00 0.00 H new ATOM 0 HB3 ASN A 31 3.160 10.404 1.009 1.00 0.00 H new ATOM 0 HD21 ASN A 31 4.670 13.266 -0.673 1.00 0.00 H new ATOM 0 HD22 ASN A 31 4.236 11.570 -0.913 1.00 0.00 H new ATOM 411 N ASN A 32 2.860 9.587 -1.372 1.00 0.00 N ATOM 412 CA ASN A 32 3.346 8.677 -2.406 1.00 0.00 C ATOM 413 C ASN A 32 4.178 7.651 -1.640 1.00 0.00 C ATOM 414 O ASN A 32 5.394 7.571 -1.781 1.00 0.00 O ATOM 415 CB ASN A 32 4.202 9.340 -3.492 1.00 0.00 C ATOM 416 CG ASN A 32 3.518 10.438 -4.230 1.00 0.00 C ATOM 417 OD1 ASN A 32 3.822 11.617 -4.077 1.00 0.00 O ATOM 418 ND2 ASN A 32 2.509 10.053 -4.958 1.00 0.00 N ATOM 0 H ASN A 32 3.425 9.503 -0.527 1.00 0.00 H new ATOM 0 HA ASN A 32 2.503 8.257 -2.955 1.00 0.00 H new ATOM 0 HB2 ASN A 32 5.107 9.737 -3.032 1.00 0.00 H new ATOM 0 HB3 ASN A 32 4.515 8.578 -4.206 1.00 0.00 H new ATOM 0 HD21 ASN A 32 1.929 10.745 -5.433 1.00 0.00 H new ATOM 0 HD22 ASN A 32 2.298 9.060 -5.053 1.00 0.00 H new ATOM 424 N GLN A 33 3.487 6.915 -0.781 1.00 0.00 N ATOM 425 CA GLN A 33 3.954 5.889 0.134 1.00 0.00 C ATOM 426 C GLN A 33 2.668 5.119 0.476 1.00 0.00 C ATOM 427 O GLN A 33 1.594 5.536 0.037 1.00 0.00 O ATOM 428 CB GLN A 33 4.555 6.581 1.372 1.00 0.00 C ATOM 429 CG GLN A 33 5.371 5.630 2.255 1.00 0.00 C ATOM 430 CD GLN A 33 5.897 6.296 3.522 1.00 0.00 C ATOM 431 OE1 GLN A 33 5.635 7.463 3.793 1.00 0.00 O ATOM 432 NE2 GLN A 33 6.637 5.540 4.324 1.00 0.00 N ATOM 0 H GLN A 33 2.477 7.037 -0.702 1.00 0.00 H new ATOM 0 HA GLN A 33 4.726 5.230 -0.264 1.00 0.00 H new ATOM 0 HB2 GLN A 33 5.193 7.403 1.048 1.00 0.00 H new ATOM 0 HB3 GLN A 33 3.750 7.016 1.964 1.00 0.00 H new ATOM 0 HG2 GLN A 33 4.751 4.777 2.530 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.211 5.241 1.680 1.00 0.00 H new ATOM 0 HE21 GLN A 33 6.838 4.572 4.071 1.00 0.00 H new ATOM 0 HE22 GLN A 33 7.005 5.927 5.193 1.00 0.00 H new ATOM 439 N CYS A 34 2.702 4.014 1.223 1.00 0.00 N ATOM 440 CA CYS A 34 1.527 3.169 1.344 1.00 0.00 C ATOM 441 C CYS A 34 1.541 2.398 2.653 1.00 0.00 C ATOM 442 O CYS A 34 2.589 2.253 3.291 1.00 0.00 O ATOM 443 CB CYS A 34 1.509 2.201 0.149 1.00 0.00 C ATOM 444 SG CYS A 34 0.723 2.470 -1.457 1.00 0.00 S ATOM 0 H CYS A 34 3.519 3.692 1.743 1.00 0.00 H new ATOM 0 HA CYS A 34 0.629 3.787 1.343 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.556 1.995 -0.072 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.076 1.277 0.532 1.00 0.00 H new ATOM 448 N ARG A 35 0.354 1.924 3.040 1.00 0.00 N ATOM 449 CA ARG A 35 0.114 1.134 4.233 1.00 0.00 C ATOM 450 C ARG A 35 -0.870 0.037 3.901 1.00 0.00 C ATOM 451 O ARG A 35 -1.719 0.210 3.025 1.00 0.00 O ATOM 452 CB ARG A 35 -0.466 2.012 5.347 1.00 0.00 C ATOM 453 CG ARG A 35 0.588 3.052 5.702 1.00 0.00 C ATOM 454 CD ARG A 35 0.295 3.825 6.983 1.00 0.00 C ATOM 455 NE ARG A 35 0.622 2.931 8.082 1.00 0.00 N ATOM 456 CZ ARG A 35 0.611 3.213 9.393 1.00 0.00 C ATOM 457 NH1 ARG A 35 0.216 4.424 9.797 1.00 0.00 N ATOM 458 NH2 ARG A 35 0.990 2.298 10.289 1.00 0.00 N ATOM 0 H ARG A 35 -0.497 2.092 2.503 1.00 0.00 H new ATOM 0 HA ARG A 35 1.056 0.707 4.577 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.385 2.495 5.016 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.719 1.409 6.219 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.553 2.555 5.803 1.00 0.00 H new ATOM 0 HG3 ARG A 35 0.678 3.758 4.877 1.00 0.00 H new ATOM 0 HD2 ARG A 35 0.891 4.736 7.032 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -0.752 4.126 7.025 1.00 0.00 H new ATOM 0 HE ARG A 35 0.890 1.981 7.827 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.073 5.121 9.111 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.203 4.651 10.791 1.00 0.00 H new ATOM 0 HH21 ARG A 35 1.292 1.374 9.978 1.00 0.00 H new ATOM 0 HH22 ARG A 35 0.978 2.523 11.284 1.00 0.00 H new ATOM 469 N CYS A 36 -0.757 -1.078 4.623 1.00 0.00 N ATOM 470 CA CYS A 36 -1.629 -2.223 4.388 1.00 0.00 C ATOM 471 C CYS A 36 -1.789 -3.101 5.626 1.00 0.00 C ATOM 472 O CYS A 36 -0.956 -3.052 6.526 1.00 0.00 O ATOM 473 CB CYS A 36 -1.193 -3.012 3.157 1.00 0.00 C ATOM 474 SG CYS A 36 -0.063 -4.401 3.396 1.00 0.00 S ATOM 0 H CYS A 36 -0.075 -1.210 5.370 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.624 -1.831 4.177 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.090 -3.392 2.669 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.723 -2.315 2.463 1.00 0.00 H new ATOM 478 N TYR A 37 -2.901 -3.829 5.728 1.00 0.00 N ATOM 479 CA TYR A 37 -3.206 -4.602 6.927 1.00 0.00 C ATOM 480 C TYR A 37 -2.435 -5.925 6.939 1.00 0.00 C ATOM 481 O TYR A 37 -2.019 -6.425 5.894 1.00 0.00 O ATOM 482 CB TYR A 37 -4.731 -4.751 7.102 1.00 0.00 C ATOM 483 CG TYR A 37 -5.317 -6.140 6.917 1.00 0.00 C ATOM 484 CD1 TYR A 37 -5.198 -6.805 5.681 1.00 0.00 C ATOM 485 CD2 TYR A 37 -6.079 -6.720 7.949 1.00 0.00 C ATOM 486 CE1 TYR A 37 -5.882 -8.013 5.463 1.00 0.00 C ATOM 487 CE2 TYR A 37 -6.738 -7.942 7.737 1.00 0.00 C ATOM 488 CZ TYR A 37 -6.666 -8.573 6.486 1.00 0.00 C ATOM 489 OH TYR A 37 -7.335 -9.741 6.283 1.00 0.00 O ATOM 0 H TYR A 37 -3.605 -3.898 4.993 1.00 0.00 H new ATOM 0 HA TYR A 37 -2.859 -4.061 7.807 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -4.992 -4.404 8.102 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.220 -4.081 6.395 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -4.581 -6.386 4.900 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -6.157 -6.224 8.905 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -5.805 -8.512 4.508 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -7.301 -8.397 8.538 1.00 0.00 H new ATOM 0 HH TYR A 37 -7.826 -9.983 7.096 1.00 0.00 H new TER 498 TYR A 37