USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 325 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 2 THR OG1 : rot -18:sc= 0.294 USER MOD Single : A 5 ASN : amide:sc= -1.79! C(o=-1.8!,f=-3.6!) USER MOD Single : A 9 THR OG1 : rot 156:sc= 1.2 USER MOD Single : A 10 TYR OH : rot 180:sc= -1.26 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -57:sc= 0.184 USER MOD Single : A 19 SER OG : rot 180:sc= -0.256 USER MOD Single : A 23 HIS : no HE2:sc= -1.37 K(o=-1.4,f=-3.5!) USER MOD Single : A 25 LYS NZ :NH3+ 171:sc= 1.24 (180deg=0.91) USER MOD Single : A 26 ASN : amide:sc= -0.251 X(o=-0.25,f=-0.57) USER MOD Single : A 27 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0612) USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -110:sc= 0.536 USER MOD Single : A 45 LYS NZ :NH3+ 169:sc= 1.29 (180deg=1.16) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 9.680 9.722 1.760 1.00 0.00 N ATOM 26 CA THR A 2 8.701 8.750 1.422 1.00 0.00 C ATOM 27 C THR A 2 7.448 9.420 0.895 1.00 0.00 C ATOM 28 O THR A 2 7.019 10.446 1.408 1.00 0.00 O ATOM 29 CB THR A 2 8.431 7.770 2.575 1.00 0.00 C ATOM 30 OG1 THR A 2 8.415 8.458 3.829 1.00 0.00 O ATOM 31 CG2 THR A 2 9.487 6.688 2.609 1.00 0.00 C ATOM 0 HA THR A 2 9.096 8.134 0.615 1.00 0.00 H new ATOM 0 HB THR A 2 7.455 7.314 2.406 1.00 0.00 H new ATOM 0 HG1 THR A 2 8.857 9.327 3.731 1.00 0.00 H new ATOM 0 HG21 THR A 2 9.280 6.003 3.431 1.00 0.00 H new ATOM 0 HG22 THR A 2 9.475 6.139 1.668 1.00 0.00 H new ATOM 0 HG23 THR A 2 10.468 7.141 2.752 1.00 0.00 H new ATOM 39 N CYS A 3 6.916 8.879 -0.155 1.00 0.00 N ATOM 40 CA CYS A 3 5.779 9.458 -0.819 1.00 0.00 C ATOM 41 C CYS A 3 4.607 8.509 -0.717 1.00 0.00 C ATOM 42 O CYS A 3 4.773 7.291 -0.877 1.00 0.00 O ATOM 43 CB CYS A 3 6.114 9.677 -2.293 1.00 0.00 C ATOM 44 SG CYS A 3 7.684 10.542 -2.599 1.00 0.00 S ATOM 0 H CYS A 3 7.256 8.018 -0.583 1.00 0.00 H new ATOM 0 HA CYS A 3 5.527 10.410 -0.351 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.146 8.708 -2.791 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.306 10.246 -2.754 1.00 0.00 H new ATOM 49 N GLU A 4 3.449 9.036 -0.434 1.00 0.00 N ATOM 50 CA GLU A 4 2.262 8.240 -0.358 1.00 0.00 C ATOM 51 C GLU A 4 1.557 8.299 -1.708 1.00 0.00 C ATOM 52 O GLU A 4 1.050 9.352 -2.108 1.00 0.00 O ATOM 53 CB GLU A 4 1.355 8.771 0.746 1.00 0.00 C ATOM 54 CG GLU A 4 0.107 7.952 0.961 1.00 0.00 C ATOM 55 CD GLU A 4 -0.757 8.494 2.058 1.00 0.00 C ATOM 56 OE1 GLU A 4 -1.815 9.115 1.775 1.00 0.00 O ATOM 57 OE2 GLU A 4 -0.404 8.322 3.222 1.00 0.00 O ATOM 0 H GLU A 4 3.304 10.029 -0.250 1.00 0.00 H new ATOM 0 HA GLU A 4 2.512 7.206 -0.123 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.918 8.808 1.679 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.069 9.795 0.506 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.466 7.920 0.034 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.387 6.926 1.198 1.00 0.00 H new ATOM 64 N ASN A 5 1.563 7.208 -2.427 1.00 0.00 N ATOM 65 CA ASN A 5 0.940 7.174 -3.739 1.00 0.00 C ATOM 66 C ASN A 5 0.163 5.913 -3.920 1.00 0.00 C ATOM 67 O ASN A 5 0.345 4.950 -3.175 1.00 0.00 O ATOM 68 CB ASN A 5 1.958 7.324 -4.884 1.00 0.00 C ATOM 69 CG ASN A 5 2.583 8.705 -4.974 1.00 0.00 C ATOM 70 OD1 ASN A 5 3.625 8.971 -4.374 1.00 0.00 O ATOM 71 ND2 ASN A 5 1.946 9.598 -5.693 1.00 0.00 N ATOM 0 H ASN A 5 1.989 6.329 -2.134 1.00 0.00 H new ATOM 0 HA ASN A 5 0.267 8.030 -3.784 1.00 0.00 H new ATOM 0 HB2 ASN A 5 2.749 6.586 -4.753 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.464 7.097 -5.829 1.00 0.00 H new ATOM 0 HD21 ASN A 5 2.312 10.547 -5.768 1.00 0.00 H new ATOM 0 HD22 ASN A 5 1.085 9.343 -6.177 1.00 0.00 H new ATOM 78 N LEU A 6 -0.691 5.915 -4.900 1.00 0.00 N ATOM 79 CA LEU A 6 -1.530 4.787 -5.191 1.00 0.00 C ATOM 80 C LEU A 6 -0.768 3.559 -5.629 1.00 0.00 C ATOM 81 O LEU A 6 0.211 3.632 -6.395 1.00 0.00 O ATOM 82 CB LEU A 6 -2.609 5.137 -6.214 1.00 0.00 C ATOM 83 CG LEU A 6 -3.713 6.046 -5.706 1.00 0.00 C ATOM 84 CD1 LEU A 6 -4.721 6.337 -6.785 1.00 0.00 C ATOM 85 CD2 LEU A 6 -4.402 5.392 -4.555 1.00 0.00 C ATOM 0 H LEU A 6 -0.827 6.707 -5.527 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.008 4.535 -4.245 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.133 5.614 -7.071 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.059 4.212 -6.574 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.262 6.988 -5.393 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.499 6.990 -6.390 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.226 6.828 -7.623 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.170 5.404 -7.125 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.196 6.043 -4.188 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.831 4.444 -4.879 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.683 5.211 -3.756 1.00 0.00 H new ATOM 97 N ALA A 7 -1.196 2.447 -5.097 1.00 0.00 N ATOM 98 CA ALA A 7 -0.699 1.160 -5.478 1.00 0.00 C ATOM 99 C ALA A 7 -1.403 0.756 -6.755 1.00 0.00 C ATOM 100 O ALA A 7 -2.642 0.828 -6.832 1.00 0.00 O ATOM 101 CB ALA A 7 -0.983 0.161 -4.377 1.00 0.00 C ATOM 0 H ALA A 7 -1.914 2.413 -4.373 1.00 0.00 H new ATOM 0 HA ALA A 7 0.379 1.190 -5.639 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.604 -0.819 -4.668 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.491 0.482 -3.459 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.058 0.099 -4.210 1.00 0.00 H new ATOM 107 N ASP A 8 -0.653 0.371 -7.750 1.00 0.00 N ATOM 108 CA ASP A 8 -1.231 0.030 -9.040 1.00 0.00 C ATOM 109 C ASP A 8 -1.580 -1.435 -9.131 1.00 0.00 C ATOM 110 O ASP A 8 -2.612 -1.785 -9.670 1.00 0.00 O ATOM 111 CB ASP A 8 -0.312 0.423 -10.194 1.00 0.00 C ATOM 112 CG ASP A 8 -0.905 0.074 -11.542 1.00 0.00 C ATOM 113 OD1 ASP A 8 -0.461 -0.921 -12.157 1.00 0.00 O ATOM 114 OD2 ASP A 8 -1.833 0.790 -12.008 1.00 0.00 O ATOM 0 H ASP A 8 0.362 0.282 -7.702 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.153 0.605 -9.125 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.116 1.494 -10.152 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.648 -0.081 -10.080 1.00 0.00 H new ATOM 119 N THR A 9 -0.734 -2.285 -8.587 1.00 0.00 N ATOM 120 CA THR A 9 -0.964 -3.707 -8.627 1.00 0.00 C ATOM 121 C THR A 9 -2.153 -4.097 -7.729 1.00 0.00 C ATOM 122 O THR A 9 -2.910 -5.037 -8.039 1.00 0.00 O ATOM 123 CB THR A 9 0.304 -4.429 -8.176 1.00 0.00 C ATOM 124 OG1 THR A 9 1.423 -3.858 -8.869 1.00 0.00 O ATOM 125 CG2 THR A 9 0.229 -5.895 -8.516 1.00 0.00 C ATOM 0 H THR A 9 0.124 -2.009 -8.110 1.00 0.00 H new ATOM 0 HA THR A 9 -1.209 -4.001 -9.648 1.00 0.00 H new ATOM 0 HB THR A 9 0.412 -4.319 -7.097 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.240 -4.006 -8.348 1.00 0.00 H new ATOM 0 HG21 THR A 9 1.142 -6.392 -8.187 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.629 -6.342 -8.014 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.120 -6.013 -9.594 1.00 0.00 H new ATOM 133 N TYR A 10 -2.336 -3.356 -6.654 1.00 0.00 N ATOM 134 CA TYR A 10 -3.435 -3.586 -5.750 1.00 0.00 C ATOM 135 C TYR A 10 -4.680 -2.948 -6.344 1.00 0.00 C ATOM 136 O TYR A 10 -4.964 -1.772 -6.119 1.00 0.00 O ATOM 137 CB TYR A 10 -3.133 -2.992 -4.362 1.00 0.00 C ATOM 138 CG TYR A 10 -4.117 -3.369 -3.262 1.00 0.00 C ATOM 139 CD1 TYR A 10 -5.363 -2.757 -3.156 1.00 0.00 C ATOM 140 CD2 TYR A 10 -3.781 -4.321 -2.315 1.00 0.00 C ATOM 141 CE1 TYR A 10 -6.234 -3.086 -2.144 1.00 0.00 C ATOM 142 CE2 TYR A 10 -4.647 -4.659 -1.303 1.00 0.00 C ATOM 143 CZ TYR A 10 -5.872 -4.037 -1.221 1.00 0.00 C ATOM 144 OH TYR A 10 -6.731 -4.359 -0.206 1.00 0.00 O ATOM 0 H TYR A 10 -1.728 -2.582 -6.387 1.00 0.00 H new ATOM 0 HA TYR A 10 -3.590 -4.657 -5.621 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.136 -3.310 -4.059 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.109 -1.906 -4.448 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -5.651 -2.011 -3.882 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.819 -4.808 -2.373 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -7.196 -2.600 -2.075 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.368 -5.408 -0.577 1.00 0.00 H new ATOM 0 HH TYR A 10 -6.325 -5.049 0.359 1.00 0.00 H new ATOM 154 N LYS A 11 -5.356 -3.689 -7.160 1.00 0.00 N ATOM 155 CA LYS A 11 -6.540 -3.217 -7.804 1.00 0.00 C ATOM 156 C LYS A 11 -7.769 -3.757 -7.128 1.00 0.00 C ATOM 157 O LYS A 11 -8.178 -4.904 -7.347 1.00 0.00 O ATOM 158 CB LYS A 11 -6.507 -3.553 -9.290 1.00 0.00 C ATOM 159 CG LYS A 11 -5.501 -2.714 -10.061 1.00 0.00 C ATOM 160 CD LYS A 11 -5.302 -3.195 -11.487 1.00 0.00 C ATOM 161 CE LYS A 11 -4.568 -4.524 -11.513 1.00 0.00 C ATOM 162 NZ LYS A 11 -4.334 -5.006 -12.886 1.00 0.00 N ATOM 0 H LYS A 11 -5.101 -4.647 -7.401 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.579 -2.131 -7.715 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.264 -4.608 -9.414 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.500 -3.402 -9.714 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.836 -1.677 -10.076 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.544 -2.733 -9.539 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.269 -3.300 -11.978 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.737 -2.452 -12.050 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.612 -4.419 -10.999 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.146 -5.267 -10.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.831 -5.915 -12.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.246 -5.132 -13.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.760 -4.311 -13.405 1.00 0.00 H new ATOM 176 N GLY A 12 -8.304 -2.966 -6.263 1.00 0.00 N ATOM 177 CA GLY A 12 -9.487 -3.308 -5.557 1.00 0.00 C ATOM 178 C GLY A 12 -9.581 -2.470 -4.327 1.00 0.00 C ATOM 179 O GLY A 12 -8.680 -1.650 -4.084 1.00 0.00 O ATOM 0 H GLY A 12 -7.925 -2.050 -6.024 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -10.361 -3.148 -6.188 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.474 -4.365 -5.292 1.00 0.00 H new ATOM 183 N PRO A 13 -10.636 -2.605 -3.547 1.00 0.00 N ATOM 184 CA PRO A 13 -10.777 -1.860 -2.333 1.00 0.00 C ATOM 185 C PRO A 13 -10.084 -2.551 -1.166 1.00 0.00 C ATOM 186 O PRO A 13 -10.000 -3.786 -1.110 1.00 0.00 O ATOM 187 CB PRO A 13 -12.283 -1.814 -2.112 1.00 0.00 C ATOM 188 CG PRO A 13 -12.824 -3.032 -2.789 1.00 0.00 C ATOM 189 CD PRO A 13 -11.792 -3.490 -3.793 1.00 0.00 C ATOM 0 HA PRO A 13 -10.321 -0.872 -2.399 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -12.524 -1.816 -1.049 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -12.714 -0.906 -2.534 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -13.026 -3.818 -2.061 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -13.768 -2.807 -3.285 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -11.530 -4.538 -3.647 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -12.159 -3.393 -4.815 1.00 0.00 H new ATOM 197 N CYS A 14 -9.570 -1.763 -0.277 1.00 0.00 N ATOM 198 CA CYS A 14 -8.943 -2.252 0.916 1.00 0.00 C ATOM 199 C CYS A 14 -10.003 -2.754 1.880 1.00 0.00 C ATOM 200 O CYS A 14 -10.796 -1.962 2.413 1.00 0.00 O ATOM 201 CB CYS A 14 -8.106 -1.140 1.570 1.00 0.00 C ATOM 202 SG CYS A 14 -7.423 -1.571 3.212 1.00 0.00 S ATOM 0 H CYS A 14 -9.572 -0.746 -0.357 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.278 -3.077 0.659 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.282 -0.883 0.904 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.725 -0.248 1.670 1.00 0.00 H new ATOM 207 N PHE A 15 -10.072 -4.055 2.051 1.00 0.00 N ATOM 208 CA PHE A 15 -10.999 -4.643 2.995 1.00 0.00 C ATOM 209 C PHE A 15 -10.319 -4.692 4.340 1.00 0.00 C ATOM 210 O PHE A 15 -10.881 -4.296 5.361 1.00 0.00 O ATOM 211 CB PHE A 15 -11.404 -6.060 2.572 1.00 0.00 C ATOM 212 CG PHE A 15 -11.943 -6.156 1.177 1.00 0.00 C ATOM 213 CD1 PHE A 15 -13.120 -5.522 0.830 1.00 0.00 C ATOM 214 CD2 PHE A 15 -11.272 -6.888 0.214 1.00 0.00 C ATOM 215 CE1 PHE A 15 -13.613 -5.617 -0.451 1.00 0.00 C ATOM 216 CE2 PHE A 15 -11.763 -6.986 -1.067 1.00 0.00 C ATOM 217 CZ PHE A 15 -12.933 -6.351 -1.401 1.00 0.00 C ATOM 0 H PHE A 15 -9.496 -4.729 1.547 1.00 0.00 H new ATOM 0 HA PHE A 15 -11.906 -4.039 3.034 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -10.537 -6.715 2.660 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -12.157 -6.433 3.266 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -13.657 -4.947 1.570 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -10.351 -7.389 0.471 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -14.533 -5.116 -0.713 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -11.229 -7.561 -1.809 1.00 0.00 H new ATOM 0 HZ PHE A 15 -13.321 -6.426 -2.406 1.00 0.00 H new ATOM 227 N THR A 16 -9.097 -5.141 4.318 1.00 0.00 N ATOM 228 CA THR A 16 -8.280 -5.230 5.482 1.00 0.00 C ATOM 229 C THR A 16 -6.978 -4.485 5.194 1.00 0.00 C ATOM 230 O THR A 16 -6.320 -4.738 4.168 1.00 0.00 O ATOM 231 CB THR A 16 -7.987 -6.715 5.818 1.00 0.00 C ATOM 232 OG1 THR A 16 -9.233 -7.434 5.938 1.00 0.00 O ATOM 233 CG2 THR A 16 -7.213 -6.840 7.126 1.00 0.00 C ATOM 0 H THR A 16 -8.635 -5.462 3.467 1.00 0.00 H new ATOM 0 HA THR A 16 -8.788 -4.787 6.339 1.00 0.00 H new ATOM 0 HB THR A 16 -7.382 -7.134 5.014 1.00 0.00 H new ATOM 0 HG1 THR A 16 -9.050 -8.373 6.149 1.00 0.00 H new ATOM 0 HG21 THR A 16 -7.022 -7.892 7.336 1.00 0.00 H new ATOM 0 HG22 THR A 16 -6.265 -6.309 7.040 1.00 0.00 H new ATOM 0 HG23 THR A 16 -7.798 -6.408 7.938 1.00 0.00 H new ATOM 241 N THR A 17 -6.615 -3.560 6.063 1.00 0.00 N ATOM 242 CA THR A 17 -5.425 -2.761 5.871 1.00 0.00 C ATOM 243 C THR A 17 -4.164 -3.626 5.911 1.00 0.00 C ATOM 244 O THR A 17 -3.208 -3.371 5.179 1.00 0.00 O ATOM 245 CB THR A 17 -5.370 -1.633 6.913 1.00 0.00 C ATOM 246 OG1 THR A 17 -6.596 -0.867 6.809 1.00 0.00 O ATOM 247 CG2 THR A 17 -4.174 -0.712 6.670 1.00 0.00 C ATOM 0 H THR A 17 -7.134 -3.344 6.914 1.00 0.00 H new ATOM 0 HA THR A 17 -5.469 -2.307 4.881 1.00 0.00 H new ATOM 0 HB THR A 17 -5.261 -2.067 7.907 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.695 -0.531 5.894 1.00 0.00 H new ATOM 0 HG21 THR A 17 -4.162 0.076 7.423 1.00 0.00 H new ATOM 0 HG22 THR A 17 -3.251 -1.289 6.734 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.254 -0.265 5.679 1.00 0.00 H new ATOM 255 N GLY A 18 -4.208 -4.685 6.711 1.00 0.00 N ATOM 256 CA GLY A 18 -3.104 -5.611 6.814 1.00 0.00 C ATOM 257 C GLY A 18 -2.736 -6.215 5.476 1.00 0.00 C ATOM 258 O GLY A 18 -1.561 -6.290 5.138 1.00 0.00 O ATOM 0 H GLY A 18 -5.007 -4.919 7.300 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.238 -5.096 7.228 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.364 -6.408 7.511 1.00 0.00 H new ATOM 262 N SER A 19 -3.745 -6.585 4.699 1.00 0.00 N ATOM 263 CA SER A 19 -3.563 -7.176 3.387 1.00 0.00 C ATOM 264 C SER A 19 -2.936 -6.161 2.419 1.00 0.00 C ATOM 265 O SER A 19 -2.116 -6.517 1.570 1.00 0.00 O ATOM 266 CB SER A 19 -4.924 -7.615 2.875 1.00 0.00 C ATOM 267 OG SER A 19 -5.614 -8.312 3.895 1.00 0.00 O ATOM 0 H SER A 19 -4.723 -6.480 4.968 1.00 0.00 H new ATOM 0 HA SER A 19 -2.890 -8.031 3.456 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.502 -6.747 2.559 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.806 -8.254 2.000 1.00 0.00 H new ATOM 0 HG SER A 19 -6.492 -8.593 3.563 1.00 0.00 H new ATOM 273 N CYS A 20 -3.310 -4.903 2.585 1.00 0.00 N ATOM 274 CA CYS A 20 -2.803 -3.806 1.769 1.00 0.00 C ATOM 275 C CYS A 20 -1.341 -3.559 2.107 1.00 0.00 C ATOM 276 O CYS A 20 -0.468 -3.503 1.220 1.00 0.00 O ATOM 277 CB CYS A 20 -3.632 -2.554 2.046 1.00 0.00 C ATOM 278 SG CYS A 20 -3.087 -1.070 1.179 1.00 0.00 S ATOM 0 H CYS A 20 -3.980 -4.609 3.296 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.881 -4.059 0.712 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.668 -2.755 1.774 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.617 -2.356 3.118 1.00 0.00 H new ATOM 283 N ASP A 21 -1.083 -3.461 3.403 1.00 0.00 N ATOM 284 CA ASP A 21 0.249 -3.289 3.955 1.00 0.00 C ATOM 285 C ASP A 21 1.145 -4.420 3.483 1.00 0.00 C ATOM 286 O ASP A 21 2.234 -4.192 2.962 1.00 0.00 O ATOM 287 CB ASP A 21 0.152 -3.276 5.489 1.00 0.00 C ATOM 288 CG ASP A 21 1.480 -3.144 6.184 1.00 0.00 C ATOM 289 OD1 ASP A 21 1.993 -4.159 6.727 1.00 0.00 O ATOM 290 OD2 ASP A 21 2.027 -2.025 6.228 1.00 0.00 O ATOM 0 H ASP A 21 -1.812 -3.500 4.115 1.00 0.00 H new ATOM 0 HA ASP A 21 0.679 -2.346 3.617 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -0.491 -2.451 5.795 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.330 -4.196 5.820 1.00 0.00 H new ATOM 295 N ASP A 22 0.620 -5.627 3.589 1.00 0.00 N ATOM 296 CA ASP A 22 1.297 -6.856 3.176 1.00 0.00 C ATOM 297 C ASP A 22 1.632 -6.809 1.690 1.00 0.00 C ATOM 298 O ASP A 22 2.763 -7.046 1.304 1.00 0.00 O ATOM 299 CB ASP A 22 0.380 -8.057 3.457 1.00 0.00 C ATOM 300 CG ASP A 22 0.975 -9.395 3.089 1.00 0.00 C ATOM 301 OD1 ASP A 22 0.895 -9.799 1.912 1.00 0.00 O ATOM 302 OD2 ASP A 22 1.487 -10.093 3.982 1.00 0.00 O ATOM 0 H ASP A 22 -0.311 -5.790 3.973 1.00 0.00 H new ATOM 0 HA ASP A 22 2.225 -6.955 3.739 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.126 -8.065 4.517 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.552 -7.924 2.907 1.00 0.00 H new ATOM 307 N HIS A 23 0.653 -6.444 0.876 1.00 0.00 N ATOM 308 CA HIS A 23 0.813 -6.391 -0.572 1.00 0.00 C ATOM 309 C HIS A 23 1.908 -5.406 -0.975 1.00 0.00 C ATOM 310 O HIS A 23 2.863 -5.773 -1.663 1.00 0.00 O ATOM 311 CB HIS A 23 -0.524 -6.024 -1.246 1.00 0.00 C ATOM 312 CG HIS A 23 -0.476 -5.956 -2.750 1.00 0.00 C ATOM 313 ND1 HIS A 23 -0.740 -7.022 -3.575 1.00 0.00 N ATOM 314 CD2 HIS A 23 -0.209 -4.907 -3.569 1.00 0.00 C ATOM 315 CE1 HIS A 23 -0.634 -6.602 -4.837 1.00 0.00 C ATOM 316 NE2 HIS A 23 -0.311 -5.323 -4.889 1.00 0.00 N ATOM 0 H HIS A 23 -0.276 -6.176 1.200 1.00 0.00 H new ATOM 0 HA HIS A 23 1.117 -7.381 -0.913 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -1.275 -6.757 -0.953 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -0.855 -5.059 -0.863 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -0.976 -7.968 -3.276 1.00 0.00 H new ATOM 0 HD2 HIS A 23 0.043 -3.908 -3.245 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -0.792 -7.227 -5.703 1.00 0.00 H new ATOM 324 N CYS A 24 1.797 -4.182 -0.524 1.00 0.00 N ATOM 325 CA CYS A 24 2.760 -3.171 -0.896 1.00 0.00 C ATOM 326 C CYS A 24 4.158 -3.445 -0.350 1.00 0.00 C ATOM 327 O CYS A 24 5.132 -3.093 -0.973 1.00 0.00 O ATOM 328 CB CYS A 24 2.258 -1.759 -0.588 1.00 0.00 C ATOM 329 SG CYS A 24 0.850 -1.278 -1.647 1.00 0.00 S ATOM 0 H CYS A 24 1.055 -3.861 0.098 1.00 0.00 H new ATOM 0 HA CYS A 24 2.864 -3.229 -1.979 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.959 -1.702 0.459 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.073 -1.048 -0.725 1.00 0.00 H new ATOM 334 N LYS A 25 4.249 -4.099 0.780 1.00 0.00 N ATOM 335 CA LYS A 25 5.541 -4.462 1.352 1.00 0.00 C ATOM 336 C LYS A 25 6.147 -5.710 0.718 1.00 0.00 C ATOM 337 O LYS A 25 7.333 -5.742 0.425 1.00 0.00 O ATOM 338 CB LYS A 25 5.417 -4.631 2.847 1.00 0.00 C ATOM 339 CG LYS A 25 5.330 -3.314 3.579 1.00 0.00 C ATOM 340 CD LYS A 25 4.704 -3.456 4.950 1.00 0.00 C ATOM 341 CE LYS A 25 5.375 -4.497 5.815 1.00 0.00 C ATOM 342 NZ LYS A 25 4.679 -4.624 7.107 1.00 0.00 N ATOM 0 H LYS A 25 3.445 -4.397 1.332 1.00 0.00 H new ATOM 0 HA LYS A 25 6.226 -3.643 1.133 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.530 -5.224 3.069 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.276 -5.191 3.217 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.330 -2.891 3.681 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.745 -2.610 2.987 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.742 -2.493 5.459 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.651 -3.715 4.835 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.377 -5.458 5.301 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.416 -4.222 5.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.055 -5.443 7.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.829 -3.761 7.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.661 -4.757 6.941 1.00 0.00 H new ATOM 356 N ASN A 26 5.340 -6.713 0.483 1.00 0.00 N ATOM 357 CA ASN A 26 5.850 -7.993 -0.015 1.00 0.00 C ATOM 358 C ASN A 26 5.904 -8.064 -1.523 1.00 0.00 C ATOM 359 O ASN A 26 6.855 -8.595 -2.087 1.00 0.00 O ATOM 360 CB ASN A 26 5.037 -9.170 0.528 1.00 0.00 C ATOM 361 CG ASN A 26 5.104 -9.300 2.036 1.00 0.00 C ATOM 362 OD1 ASN A 26 6.100 -8.946 2.670 1.00 0.00 O ATOM 363 ND2 ASN A 26 4.058 -9.787 2.622 1.00 0.00 N ATOM 0 H ASN A 26 4.330 -6.682 0.623 1.00 0.00 H new ATOM 0 HA ASN A 26 6.874 -8.063 0.353 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.996 -9.053 0.226 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.399 -10.093 0.074 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.042 -9.887 3.637 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.249 -10.071 2.069 1.00 0.00 H new ATOM 370 N LYS A 27 4.898 -7.552 -2.183 1.00 0.00 N ATOM 371 CA LYS A 27 4.850 -7.616 -3.629 1.00 0.00 C ATOM 372 C LYS A 27 5.522 -6.391 -4.231 1.00 0.00 C ATOM 373 O LYS A 27 6.416 -6.512 -5.071 1.00 0.00 O ATOM 374 CB LYS A 27 3.387 -7.746 -4.119 1.00 0.00 C ATOM 375 CG LYS A 27 3.218 -7.839 -5.638 1.00 0.00 C ATOM 376 CD LYS A 27 3.931 -9.058 -6.208 1.00 0.00 C ATOM 377 CE LYS A 27 3.784 -9.146 -7.720 1.00 0.00 C ATOM 378 NZ LYS A 27 2.381 -9.363 -8.147 1.00 0.00 N ATOM 0 H LYS A 27 4.101 -7.087 -1.748 1.00 0.00 H new ATOM 0 HA LYS A 27 5.393 -8.501 -3.960 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.945 -8.633 -3.665 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.821 -6.887 -3.758 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.157 -7.889 -5.884 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.611 -6.936 -6.104 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.989 -9.014 -5.948 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.527 -9.961 -5.751 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.159 -8.227 -8.171 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.404 -9.961 -8.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.353 -9.533 -9.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.990 -10.187 -7.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.815 -8.521 -7.920 1.00 0.00 H new ATOM 392 N GLU A 28 5.129 -5.222 -3.761 1.00 0.00 N ATOM 393 CA GLU A 28 5.667 -3.978 -4.295 1.00 0.00 C ATOM 394 C GLU A 28 7.002 -3.606 -3.649 1.00 0.00 C ATOM 395 O GLU A 28 7.735 -2.765 -4.175 1.00 0.00 O ATOM 396 CB GLU A 28 4.665 -2.837 -4.142 1.00 0.00 C ATOM 397 CG GLU A 28 3.350 -3.046 -4.877 1.00 0.00 C ATOM 398 CD GLU A 28 3.545 -3.202 -6.363 1.00 0.00 C ATOM 399 OE1 GLU A 28 3.233 -4.257 -6.911 1.00 0.00 O ATOM 400 OE2 GLU A 28 4.038 -2.258 -7.017 1.00 0.00 O ATOM 0 H GLU A 28 4.443 -5.104 -3.015 1.00 0.00 H new ATOM 0 HA GLU A 28 5.849 -4.142 -5.357 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.455 -2.695 -3.082 1.00 0.00 H new ATOM 0 HB3 GLU A 28 5.125 -1.917 -4.502 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.853 -3.932 -4.483 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.691 -2.199 -4.686 1.00 0.00 H new ATOM 407 N HIS A 29 7.296 -4.230 -2.501 1.00 0.00 N ATOM 408 CA HIS A 29 8.553 -4.027 -1.742 1.00 0.00 C ATOM 409 C HIS A 29 8.699 -2.595 -1.203 1.00 0.00 C ATOM 410 O HIS A 29 9.811 -2.132 -0.925 1.00 0.00 O ATOM 411 CB HIS A 29 9.789 -4.454 -2.572 1.00 0.00 C ATOM 412 CG HIS A 29 9.869 -5.940 -2.822 1.00 0.00 C ATOM 413 ND1 HIS A 29 9.312 -6.580 -3.915 1.00 0.00 N ATOM 414 CD2 HIS A 29 10.459 -6.916 -2.086 1.00 0.00 C ATOM 415 CE1 HIS A 29 9.567 -7.886 -3.809 1.00 0.00 C ATOM 416 NE2 HIS A 29 10.266 -8.149 -2.713 1.00 0.00 N ATOM 0 H HIS A 29 6.665 -4.900 -2.061 1.00 0.00 H new ATOM 0 HA HIS A 29 8.497 -4.677 -0.869 1.00 0.00 H new ATOM 0 HB2 HIS A 29 9.769 -3.934 -3.530 1.00 0.00 H new ATOM 0 HB3 HIS A 29 10.692 -4.133 -2.053 1.00 0.00 H new ATOM 0 HD2 HIS A 29 10.994 -6.763 -1.160 1.00 0.00 H new ATOM 0 HE1 HIS A 29 9.246 -8.631 -4.522 1.00 0.00 H new ATOM 0 HE2 HIS A 29 10.594 -9.061 -2.395 1.00 0.00 H new ATOM 424 N LEU A 30 7.576 -1.937 -0.983 1.00 0.00 N ATOM 425 CA LEU A 30 7.545 -0.560 -0.511 1.00 0.00 C ATOM 426 C LEU A 30 7.658 -0.506 1.020 1.00 0.00 C ATOM 427 O LEU A 30 7.888 -1.527 1.665 1.00 0.00 O ATOM 428 CB LEU A 30 6.254 0.134 -0.974 1.00 0.00 C ATOM 429 CG LEU A 30 5.989 0.148 -2.486 1.00 0.00 C ATOM 430 CD1 LEU A 30 4.703 0.892 -2.794 1.00 0.00 C ATOM 431 CD2 LEU A 30 7.159 0.754 -3.252 1.00 0.00 C ATOM 0 H LEU A 30 6.652 -2.344 -1.127 1.00 0.00 H new ATOM 0 HA LEU A 30 8.399 -0.034 -0.937 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.410 -0.352 -0.484 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.276 1.165 -0.622 1.00 0.00 H new ATOM 0 HG LEU A 30 5.880 -0.886 -2.815 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.531 0.892 -3.870 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.869 0.400 -2.293 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.783 1.920 -2.440 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.937 0.748 -4.319 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.319 1.780 -2.920 1.00 0.00 H new ATOM 0 HD23 LEU A 30 8.059 0.168 -3.065 1.00 0.00 H new ATOM 443 N ARG A 31 7.497 0.685 1.592 1.00 0.00 N ATOM 444 CA ARG A 31 7.620 0.874 3.041 1.00 0.00 C ATOM 445 C ARG A 31 6.423 0.266 3.773 1.00 0.00 C ATOM 446 O ARG A 31 6.593 -0.495 4.728 1.00 0.00 O ATOM 447 CB ARG A 31 7.768 2.368 3.383 1.00 0.00 C ATOM 448 CG ARG A 31 7.949 2.670 4.870 1.00 0.00 C ATOM 449 CD ARG A 31 8.136 4.163 5.112 1.00 0.00 C ATOM 450 NE ARG A 31 8.348 4.484 6.528 1.00 0.00 N ATOM 451 CZ ARG A 31 8.358 5.721 7.060 1.00 0.00 C ATOM 452 NH1 ARG A 31 8.126 6.803 6.299 1.00 0.00 N ATOM 453 NH2 ARG A 31 8.607 5.873 8.354 1.00 0.00 N ATOM 0 H ARG A 31 7.280 1.537 1.075 1.00 0.00 H new ATOM 0 HA ARG A 31 8.519 0.356 3.376 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.623 2.768 2.839 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.886 2.898 3.024 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.080 2.316 5.424 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.813 2.126 5.251 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.988 4.517 4.532 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.259 4.699 4.749 1.00 0.00 H new ATOM 0 HE ARG A 31 8.501 3.702 7.165 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.939 6.695 5.302 1.00 0.00 H new ATOM 0 HH12 ARG A 31 8.137 7.733 6.718 1.00 0.00 H new ATOM 0 HH21 ARG A 31 8.789 5.057 8.938 1.00 0.00 H new ATOM 0 HH22 ARG A 31 8.617 6.806 8.765 1.00 0.00 H new ATOM 467 N SER A 32 5.224 0.599 3.323 1.00 0.00 N ATOM 468 CA SER A 32 3.999 0.081 3.905 1.00 0.00 C ATOM 469 C SER A 32 2.817 0.420 3.002 1.00 0.00 C ATOM 470 O SER A 32 2.985 1.153 2.009 1.00 0.00 O ATOM 471 CB SER A 32 3.785 0.656 5.320 1.00 0.00 C ATOM 472 OG SER A 32 3.775 2.076 5.313 1.00 0.00 O ATOM 0 H SER A 32 5.074 1.238 2.542 1.00 0.00 H new ATOM 0 HA SER A 32 4.078 -1.003 3.991 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.842 0.287 5.724 1.00 0.00 H new ATOM 0 HB3 SER A 32 4.576 0.301 5.981 1.00 0.00 H new ATOM 0 HG SER A 32 3.636 2.407 6.225 1.00 0.00 H new ATOM 478 N GLY A 33 1.652 -0.102 3.323 1.00 0.00 N ATOM 479 CA GLY A 33 0.462 0.187 2.558 1.00 0.00 C ATOM 480 C GLY A 33 -0.589 0.792 3.445 1.00 0.00 C ATOM 481 O GLY A 33 -0.909 0.231 4.499 1.00 0.00 O ATOM 0 H GLY A 33 1.506 -0.731 4.112 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.701 0.872 1.745 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.082 -0.728 2.103 1.00 0.00 H new ATOM 485 N ARG A 34 -1.101 1.939 3.065 1.00 0.00 N ATOM 486 CA ARG A 34 -2.063 2.637 3.881 1.00 0.00 C ATOM 487 C ARG A 34 -3.399 2.709 3.153 1.00 0.00 C ATOM 488 O ARG A 34 -3.456 2.987 1.953 1.00 0.00 O ATOM 489 CB ARG A 34 -1.560 4.058 4.219 1.00 0.00 C ATOM 490 CG ARG A 34 -0.144 4.099 4.801 1.00 0.00 C ATOM 491 CD ARG A 34 0.255 5.507 5.222 1.00 0.00 C ATOM 492 NE ARG A 34 1.650 5.575 5.705 1.00 0.00 N ATOM 493 CZ ARG A 34 2.042 6.083 6.902 1.00 0.00 C ATOM 494 NH1 ARG A 34 1.142 6.517 7.788 1.00 0.00 N ATOM 495 NH2 ARG A 34 3.332 6.143 7.211 1.00 0.00 N ATOM 0 H ARG A 34 -0.865 2.409 2.191 1.00 0.00 H new ATOM 0 HA ARG A 34 -2.194 2.090 4.815 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.587 4.666 3.315 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.247 4.515 4.931 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.085 3.432 5.661 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.564 3.727 4.061 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.132 6.185 4.377 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.416 5.853 6.008 1.00 0.00 H new ATOM 0 HE ARG A 34 2.377 5.211 5.090 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.147 6.469 7.569 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.450 6.896 8.683 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.031 5.807 6.549 1.00 0.00 H new ATOM 0 HH22 ARG A 34 3.624 6.525 8.111 1.00 0.00 H new ATOM 509 N CYS A 35 -4.455 2.453 3.857 1.00 0.00 N ATOM 510 CA CYS A 35 -5.772 2.499 3.274 1.00 0.00 C ATOM 511 C CYS A 35 -6.411 3.818 3.621 1.00 0.00 C ATOM 512 O CYS A 35 -6.437 4.225 4.786 1.00 0.00 O ATOM 513 CB CYS A 35 -6.625 1.330 3.766 1.00 0.00 C ATOM 514 SG CYS A 35 -5.863 -0.302 3.464 1.00 0.00 S ATOM 0 H CYS A 35 -4.437 2.207 4.847 1.00 0.00 H new ATOM 0 HA CYS A 35 -5.695 2.410 2.190 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.806 1.446 4.835 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.596 1.366 3.273 1.00 0.00 H new ATOM 519 N ARG A 36 -6.862 4.509 2.624 1.00 0.00 N ATOM 520 CA ARG A 36 -7.468 5.796 2.815 1.00 0.00 C ATOM 521 C ARG A 36 -8.964 5.704 2.542 1.00 0.00 C ATOM 522 O ARG A 36 -9.432 4.687 2.024 1.00 0.00 O ATOM 523 CB ARG A 36 -6.796 6.834 1.911 1.00 0.00 C ATOM 524 CG ARG A 36 -5.303 7.055 2.190 1.00 0.00 C ATOM 525 CD ARG A 36 -5.069 7.546 3.603 1.00 0.00 C ATOM 526 NE ARG A 36 -3.654 7.806 3.904 1.00 0.00 N ATOM 527 CZ ARG A 36 -3.161 7.902 5.149 1.00 0.00 C ATOM 528 NH1 ARG A 36 -3.940 7.673 6.193 1.00 0.00 N ATOM 529 NH2 ARG A 36 -1.896 8.214 5.343 1.00 0.00 N ATOM 0 H ARG A 36 -6.823 4.201 1.652 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.329 6.116 3.848 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -6.916 6.524 0.873 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -7.317 7.785 2.022 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.761 6.123 2.033 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.903 7.780 1.481 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.640 8.461 3.761 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.452 6.805 4.305 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.009 7.920 3.122 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.919 7.422 6.054 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.562 7.747 7.137 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.285 8.384 4.545 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.528 8.285 6.292 1.00 0.00 H new ATOM 543 N ASP A 37 -9.687 6.771 2.864 1.00 0.00 N ATOM 544 CA ASP A 37 -11.169 6.864 2.747 1.00 0.00 C ATOM 545 C ASP A 37 -11.703 6.436 1.390 1.00 0.00 C ATOM 546 O ASP A 37 -12.780 5.859 1.294 1.00 0.00 O ATOM 547 CB ASP A 37 -11.638 8.289 3.046 1.00 0.00 C ATOM 548 CG ASP A 37 -13.128 8.480 2.840 1.00 0.00 C ATOM 549 OD1 ASP A 37 -13.535 9.007 1.776 1.00 0.00 O ATOM 550 OD2 ASP A 37 -13.914 8.111 3.735 1.00 0.00 O ATOM 0 H ASP A 37 -9.264 7.626 3.225 1.00 0.00 H new ATOM 0 HA ASP A 37 -11.569 6.166 3.482 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -11.384 8.540 4.076 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -11.096 8.985 2.406 1.00 0.00 H new ATOM 555 N ASP A 38 -10.939 6.691 0.354 1.00 0.00 N ATOM 556 CA ASP A 38 -11.339 6.341 -1.018 1.00 0.00 C ATOM 557 C ASP A 38 -11.253 4.837 -1.295 1.00 0.00 C ATOM 558 O ASP A 38 -11.472 4.398 -2.421 1.00 0.00 O ATOM 559 CB ASP A 38 -10.544 7.139 -2.060 1.00 0.00 C ATOM 560 CG ASP A 38 -10.972 8.590 -2.144 1.00 0.00 C ATOM 561 OD1 ASP A 38 -10.473 9.427 -1.369 1.00 0.00 O ATOM 562 OD2 ASP A 38 -11.833 8.918 -2.988 1.00 0.00 O ATOM 0 H ASP A 38 -10.027 7.143 0.421 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.389 6.619 -1.108 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -9.483 7.092 -1.814 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -10.666 6.672 -3.038 1.00 0.00 H new ATOM 567 N PHE A 39 -10.902 4.068 -0.258 1.00 0.00 N ATOM 568 CA PHE A 39 -10.854 2.588 -0.261 1.00 0.00 C ATOM 569 C PHE A 39 -9.725 2.014 -1.093 1.00 0.00 C ATOM 570 O PHE A 39 -9.543 0.806 -1.142 1.00 0.00 O ATOM 571 CB PHE A 39 -12.199 1.950 -0.672 1.00 0.00 C ATOM 572 CG PHE A 39 -13.319 2.187 0.296 1.00 0.00 C ATOM 573 CD1 PHE A 39 -13.524 1.324 1.354 1.00 0.00 C ATOM 574 CD2 PHE A 39 -14.170 3.266 0.146 1.00 0.00 C ATOM 575 CE1 PHE A 39 -14.555 1.533 2.243 1.00 0.00 C ATOM 576 CE2 PHE A 39 -15.201 3.482 1.033 1.00 0.00 C ATOM 577 CZ PHE A 39 -15.392 2.613 2.082 1.00 0.00 C ATOM 0 H PHE A 39 -10.633 4.466 0.642 1.00 0.00 H new ATOM 0 HA PHE A 39 -10.652 2.323 0.777 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -12.489 2.341 -1.647 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -12.057 0.876 -0.788 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -12.869 0.476 1.486 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -14.024 3.949 -0.678 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -14.706 0.850 3.066 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -15.857 4.330 0.906 1.00 0.00 H new ATOM 0 HZ PHE A 39 -16.200 2.779 2.780 1.00 0.00 H new ATOM 587 N ARG A 40 -8.959 2.855 -1.704 1.00 0.00 N ATOM 588 CA ARG A 40 -7.853 2.414 -2.506 1.00 0.00 C ATOM 589 C ARG A 40 -6.586 2.487 -1.649 1.00 0.00 C ATOM 590 O ARG A 40 -6.556 3.207 -0.635 1.00 0.00 O ATOM 591 CB ARG A 40 -7.742 3.297 -3.765 1.00 0.00 C ATOM 592 CG ARG A 40 -6.681 2.886 -4.763 1.00 0.00 C ATOM 593 CD ARG A 40 -6.999 1.592 -5.477 1.00 0.00 C ATOM 594 NE ARG A 40 -5.897 1.236 -6.364 1.00 0.00 N ATOM 595 CZ ARG A 40 -6.011 0.753 -7.616 1.00 0.00 C ATOM 596 NH1 ARG A 40 -7.212 0.498 -8.137 1.00 0.00 N ATOM 597 NH2 ARG A 40 -4.912 0.500 -8.317 1.00 0.00 N ATOM 0 H ARG A 40 -9.077 3.867 -1.665 1.00 0.00 H new ATOM 0 HA ARG A 40 -7.996 1.386 -2.840 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -8.708 3.301 -4.270 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -7.542 4.322 -3.451 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -6.560 3.679 -5.501 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -5.727 2.782 -4.246 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.166 0.796 -4.751 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.920 1.699 -6.050 1.00 0.00 H new ATOM 0 HE ARG A 40 -4.952 1.365 -6.002 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.053 0.669 -7.586 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -7.289 0.132 -9.086 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -3.994 0.672 -7.906 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -4.986 0.134 -9.266 1.00 0.00 H new ATOM 611 N CYS A 41 -5.583 1.742 -2.015 1.00 0.00 N ATOM 612 CA CYS A 41 -4.348 1.729 -1.279 1.00 0.00 C ATOM 613 C CYS A 41 -3.389 2.805 -1.697 1.00 0.00 C ATOM 614 O CYS A 41 -3.000 2.910 -2.875 1.00 0.00 O ATOM 615 CB CYS A 41 -3.677 0.377 -1.337 1.00 0.00 C ATOM 616 SG CYS A 41 -4.460 -0.850 -0.283 1.00 0.00 S ATOM 0 H CYS A 41 -5.596 1.128 -2.829 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.627 1.940 -0.247 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -3.684 0.019 -2.367 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.633 0.484 -1.044 1.00 0.00 H new ATOM 621 N TRP A 42 -3.033 3.594 -0.734 1.00 0.00 N ATOM 622 CA TRP A 42 -2.029 4.596 -0.847 1.00 0.00 C ATOM 623 C TRP A 42 -0.824 4.075 -0.110 1.00 0.00 C ATOM 624 O TRP A 42 -0.773 4.092 1.116 1.00 0.00 O ATOM 625 CB TRP A 42 -2.489 5.911 -0.225 1.00 0.00 C ATOM 626 CG TRP A 42 -3.144 6.890 -1.157 1.00 0.00 C ATOM 627 CD1 TRP A 42 -2.535 7.940 -1.769 1.00 0.00 C ATOM 628 CD2 TRP A 42 -4.521 6.939 -1.570 1.00 0.00 C ATOM 629 NE1 TRP A 42 -3.442 8.646 -2.513 1.00 0.00 N ATOM 630 CE2 TRP A 42 -4.659 8.053 -2.417 1.00 0.00 C ATOM 631 CE3 TRP A 42 -5.643 6.158 -1.316 1.00 0.00 C ATOM 632 CZ2 TRP A 42 -5.869 8.402 -2.999 1.00 0.00 C ATOM 633 CZ3 TRP A 42 -6.844 6.503 -1.896 1.00 0.00 C ATOM 634 CH2 TRP A 42 -6.948 7.617 -2.728 1.00 0.00 C ATOM 0 H TRP A 42 -3.455 3.553 0.194 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.807 4.798 -1.895 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -3.188 5.684 0.580 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -1.625 6.396 0.230 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -1.486 8.182 -1.681 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -3.236 9.486 -3.054 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -5.574 5.293 -0.673 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -5.952 9.265 -3.643 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -7.719 5.901 -1.703 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -7.904 7.862 -3.166 1.00 0.00 H new ATOM 645 N CYS A 43 0.102 3.571 -0.826 1.00 0.00 N ATOM 646 CA CYS A 43 1.228 2.949 -0.230 1.00 0.00 C ATOM 647 C CYS A 43 2.398 3.899 -0.169 1.00 0.00 C ATOM 648 O CYS A 43 2.593 4.743 -1.058 1.00 0.00 O ATOM 649 CB CYS A 43 1.547 1.643 -0.952 1.00 0.00 C ATOM 650 SG CYS A 43 0.151 0.459 -0.864 1.00 0.00 S ATOM 0 H CYS A 43 0.107 3.575 -1.846 1.00 0.00 H new ATOM 0 HA CYS A 43 0.997 2.691 0.804 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.781 1.852 -1.996 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.435 1.191 -0.511 1.00 0.00 H new ATOM 655 N THR A 44 3.128 3.805 0.900 1.00 0.00 N ATOM 656 CA THR A 44 4.239 4.654 1.147 1.00 0.00 C ATOM 657 C THR A 44 5.485 4.084 0.455 1.00 0.00 C ATOM 658 O THR A 44 5.945 2.985 0.788 1.00 0.00 O ATOM 659 CB THR A 44 4.458 4.766 2.669 1.00 0.00 C ATOM 660 OG1 THR A 44 3.216 5.157 3.302 1.00 0.00 O ATOM 661 CG2 THR A 44 5.515 5.798 2.982 1.00 0.00 C ATOM 0 H THR A 44 2.960 3.120 1.637 1.00 0.00 H new ATOM 0 HA THR A 44 4.049 5.649 0.745 1.00 0.00 H new ATOM 0 HB THR A 44 4.788 3.798 3.046 1.00 0.00 H new ATOM 0 HG1 THR A 44 3.294 6.075 3.636 1.00 0.00 H new ATOM 0 HG21 THR A 44 5.654 5.861 4.061 1.00 0.00 H new ATOM 0 HG22 THR A 44 6.455 5.510 2.511 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.200 6.769 2.599 1.00 0.00 H new ATOM 669 N LYS A 45 5.989 4.809 -0.513 1.00 0.00 N ATOM 670 CA LYS A 45 7.147 4.385 -1.276 1.00 0.00 C ATOM 671 C LYS A 45 8.312 5.323 -1.012 1.00 0.00 C ATOM 672 O LYS A 45 8.107 6.459 -0.583 1.00 0.00 O ATOM 673 CB LYS A 45 6.817 4.361 -2.772 1.00 0.00 C ATOM 674 CG LYS A 45 6.455 5.714 -3.367 1.00 0.00 C ATOM 675 CD LYS A 45 6.045 5.571 -4.815 1.00 0.00 C ATOM 676 CE LYS A 45 5.743 6.914 -5.459 1.00 0.00 C ATOM 677 NZ LYS A 45 6.947 7.771 -5.595 1.00 0.00 N ATOM 0 H LYS A 45 5.610 5.712 -0.798 1.00 0.00 H new ATOM 0 HA LYS A 45 7.425 3.378 -0.965 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.674 3.960 -3.313 1.00 0.00 H new ATOM 0 HB3 LYS A 45 5.987 3.674 -2.936 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.641 6.161 -2.796 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.307 6.390 -3.291 1.00 0.00 H new ATOM 0 HD2 LYS A 45 6.841 5.074 -5.369 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.165 4.932 -4.881 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.307 6.749 -6.444 1.00 0.00 H new ATOM 0 HE3 LYS A 45 4.996 7.438 -4.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.726 8.587 -6.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 7.242 8.107 -4.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 7.718 7.221 -6.024 1.00 0.00 H new ATOM 691 N ASN A 46 9.504 4.860 -1.259 1.00 0.00 N ATOM 692 CA ASN A 46 10.700 5.653 -1.045 1.00 0.00 C ATOM 693 C ASN A 46 11.051 6.445 -2.277 1.00 0.00 C ATOM 694 O ASN A 46 11.135 5.907 -3.377 1.00 0.00 O ATOM 695 CB ASN A 46 11.891 4.786 -0.610 1.00 0.00 C ATOM 696 CG ASN A 46 11.766 4.246 0.804 1.00 0.00 C ATOM 697 OD1 ASN A 46 11.195 3.177 1.039 1.00 0.00 O ATOM 698 ND2 ASN A 46 12.297 4.970 1.759 1.00 0.00 N ATOM 0 H ASN A 46 9.684 3.921 -1.615 1.00 0.00 H new ATOM 0 HA ASN A 46 10.481 6.348 -0.234 1.00 0.00 H new ATOM 0 HB2 ASN A 46 11.993 3.950 -1.302 1.00 0.00 H new ATOM 0 HB3 ASN A 46 12.805 5.375 -0.686 1.00 0.00 H new ATOM 0 HD21 ASN A 46 12.245 4.654 2.727 1.00 0.00 H new ATOM 0 HD22 ASN A 46 12.762 5.849 1.534 1.00 0.00 H new ATOM 705 N CYS A 47 11.198 7.710 -2.096 1.00 0.00 N ATOM 706 CA CYS A 47 11.580 8.617 -3.126 1.00 0.00 C ATOM 707 C CYS A 47 12.936 9.200 -2.736 1.00 0.00 C ATOM 708 O CYS A 47 12.992 10.193 -1.956 1.00 0.00 O ATOM 709 CB CYS A 47 10.529 9.731 -3.265 1.00 0.00 C ATOM 710 SG CYS A 47 8.822 9.139 -3.524 1.00 0.00 S ATOM 711 OXT CYS A 47 13.962 8.640 -3.148 1.00 0.00 O ATOM 0 H CYS A 47 11.050 8.161 -1.193 1.00 0.00 H new ATOM 0 HA CYS A 47 11.649 8.108 -4.088 1.00 0.00 H new ATOM 0 HB2 CYS A 47 10.553 10.349 -2.367 1.00 0.00 H new ATOM 0 HB3 CYS A 47 10.808 10.373 -4.101 1.00 0.00 H new