USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 453 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 2 LYS NZ :NH3+ 180:sc= -0.0771 (180deg=0.0427) USER MOD Set 1.2: A 52 SER OG : rot 140:sc= -0.372 USER MOD Single : A 1 LYS N :NH3+ -145:sc= -0.199 (180deg=-1.32) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.11 USER MOD Single : A 11 ASN : amide:sc= -0.145 X(o=-0.15,f=-0.089) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 150:sc= -0.342 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 165:sc= -1.4! USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= -0.401 USER MOD Single : A 40 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.136) USER MOD Single : A 42 SER OG : rot -55:sc= -1.68! USER MOD Single : A 44 TYR OH : rot 165:sc= 0 USER MOD Single : A 46 TYR OH : rot 92:sc= -0.526 USER MOD Single : A 51 ASN : amide:sc= -1.46! C(o=-1.5!,f=-8!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ -146:sc=-0.00896 (180deg=-0.981) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 64:sc= 0.87 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= -7.8! C(o=-7.8!,f=-15!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 4.742 13.897 3.433 1.00 0.00 N ATOM 2 CA LYS A 1 4.752 12.448 3.076 1.00 0.00 C ATOM 3 C LYS A 1 4.328 11.618 4.292 1.00 0.00 C ATOM 4 O LYS A 1 4.239 12.119 5.396 1.00 0.00 O ATOM 5 CB LYS A 1 6.164 12.039 2.647 1.00 0.00 C ATOM 6 CG LYS A 1 6.561 12.808 1.384 1.00 0.00 C ATOM 7 CD LYS A 1 8.049 13.159 1.447 1.00 0.00 C ATOM 8 CE LYS A 1 8.217 14.582 1.981 1.00 0.00 C ATOM 9 NZ LYS A 1 8.607 15.489 0.865 1.00 0.00 N ATOM 0 H1 LYS A 1 4.440 14.455 2.609 1.00 0.00 H new ATOM 0 H2 LYS A 1 4.081 14.056 4.220 1.00 0.00 H new ATOM 0 H3 LYS A 1 5.698 14.191 3.719 1.00 0.00 H new ATOM 0 HA LYS A 1 4.056 12.271 2.256 1.00 0.00 H new ATOM 0 HB2 LYS A 1 6.873 12.246 3.449 1.00 0.00 H new ATOM 0 HB3 LYS A 1 6.201 10.966 2.458 1.00 0.00 H new ATOM 0 HG2 LYS A 1 6.356 12.206 0.499 1.00 0.00 H new ATOM 0 HG3 LYS A 1 5.965 13.717 1.296 1.00 0.00 H new ATOM 0 HD2 LYS A 1 8.573 12.453 2.092 1.00 0.00 H new ATOM 0 HD3 LYS A 1 8.495 13.076 0.456 1.00 0.00 H new ATOM 0 HE2 LYS A 1 7.286 14.924 2.433 1.00 0.00 H new ATOM 0 HE3 LYS A 1 8.977 14.601 2.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 8.721 16.457 1.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 9.505 15.166 0.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 7.867 15.479 0.134 1.00 0.00 H new ATOM 25 N LYS A 2 4.067 10.351 4.100 1.00 0.00 N ATOM 26 CA LYS A 2 3.650 9.493 5.248 1.00 0.00 C ATOM 27 C LYS A 2 3.719 8.014 4.847 1.00 0.00 C ATOM 28 O LYS A 2 3.723 7.674 3.681 1.00 0.00 O ATOM 29 CB LYS A 2 2.214 9.839 5.652 1.00 0.00 C ATOM 30 CG LYS A 2 1.285 9.659 4.449 1.00 0.00 C ATOM 31 CD LYS A 2 0.771 8.218 4.411 1.00 0.00 C ATOM 32 CE LYS A 2 -0.593 8.179 3.720 1.00 0.00 C ATOM 33 NZ LYS A 2 -0.401 8.114 2.244 1.00 0.00 N ATOM 0 H LYS A 2 4.124 9.875 3.200 1.00 0.00 H new ATOM 0 HA LYS A 2 4.322 9.672 6.088 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.892 9.198 6.472 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.164 10.867 6.012 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.447 10.353 4.516 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.818 9.891 3.527 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.478 7.583 3.878 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.689 7.824 5.424 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -1.161 7.314 4.062 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -1.171 9.065 3.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -1.328 8.087 1.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.125 8.953 1.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.135 7.256 2.001 1.00 0.00 H new ATOM 47 N ASP A 3 3.768 7.134 5.813 1.00 0.00 N ATOM 48 CA ASP A 3 3.830 5.677 5.516 1.00 0.00 C ATOM 49 C ASP A 3 2.405 5.116 5.574 1.00 0.00 C ATOM 50 O ASP A 3 1.546 5.678 6.224 1.00 0.00 O ATOM 51 CB ASP A 3 4.676 4.994 6.589 1.00 0.00 C ATOM 52 CG ASP A 3 5.679 5.991 7.177 1.00 0.00 C ATOM 53 OD1 ASP A 3 6.133 6.850 6.438 1.00 0.00 O ATOM 54 OD2 ASP A 3 5.975 5.880 8.355 1.00 0.00 O ATOM 0 H ASP A 3 3.768 7.368 6.806 1.00 0.00 H new ATOM 0 HA ASP A 3 4.267 5.503 4.533 1.00 0.00 H new ATOM 0 HB2 ASP A 3 4.033 4.604 7.378 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.205 4.143 6.160 1.00 0.00 H new ATOM 59 N GLY A 4 2.131 4.016 4.922 1.00 0.00 N ATOM 60 CA GLY A 4 0.742 3.468 4.992 1.00 0.00 C ATOM 61 C GLY A 4 0.480 2.481 3.853 1.00 0.00 C ATOM 62 O GLY A 4 1.380 2.052 3.159 1.00 0.00 O ATOM 0 H GLY A 4 2.791 3.483 4.356 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.592 2.970 5.950 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.023 4.285 4.942 1.00 0.00 H new ATOM 66 N TYR A 5 -0.764 2.117 3.668 1.00 0.00 N ATOM 67 CA TYR A 5 -1.124 1.153 2.586 1.00 0.00 C ATOM 68 C TYR A 5 -1.712 1.912 1.388 1.00 0.00 C ATOM 69 O TYR A 5 -2.849 2.335 1.430 1.00 0.00 O ATOM 70 CB TYR A 5 -2.182 0.175 3.107 1.00 0.00 C ATOM 71 CG TYR A 5 -1.678 -0.533 4.343 1.00 0.00 C ATOM 72 CD1 TYR A 5 -0.980 -1.740 4.221 1.00 0.00 C ATOM 73 CD2 TYR A 5 -1.920 0.009 5.610 1.00 0.00 C ATOM 74 CE1 TYR A 5 -0.522 -2.404 5.364 1.00 0.00 C ATOM 75 CE2 TYR A 5 -1.462 -0.655 6.754 1.00 0.00 C ATOM 76 CZ TYR A 5 -0.764 -1.862 6.632 1.00 0.00 C ATOM 77 OH TYR A 5 -0.311 -2.514 7.761 1.00 0.00 O ATOM 0 H TYR A 5 -1.551 2.450 4.225 1.00 0.00 H new ATOM 0 HA TYR A 5 -0.228 0.613 2.280 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.102 0.712 3.337 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.424 -0.555 2.335 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.795 -2.159 3.243 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.460 0.939 5.705 1.00 0.00 H new ATOM 0 HE1 TYR A 5 0.018 -3.334 5.268 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -1.647 -0.236 7.732 1.00 0.00 H new ATOM 0 HH TYR A 5 -0.563 -2.002 8.558 1.00 0.00 H new ATOM 87 N PRO A 6 -0.930 2.063 0.352 1.00 0.00 N ATOM 88 CA PRO A 6 -1.376 2.772 -0.861 1.00 0.00 C ATOM 89 C PRO A 6 -2.554 2.032 -1.506 1.00 0.00 C ATOM 90 O PRO A 6 -2.394 0.963 -2.061 1.00 0.00 O ATOM 91 CB PRO A 6 -0.157 2.753 -1.795 1.00 0.00 C ATOM 92 CG PRO A 6 0.974 1.969 -1.080 1.00 0.00 C ATOM 93 CD PRO A 6 0.450 1.548 0.303 1.00 0.00 C ATOM 0 HA PRO A 6 -1.717 3.785 -0.647 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -0.410 2.279 -2.744 1.00 0.00 H new ATOM 0 HB3 PRO A 6 0.167 3.769 -2.022 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.260 1.094 -1.663 1.00 0.00 H new ATOM 0 HG3 PRO A 6 1.864 2.590 -0.979 1.00 0.00 H new ATOM 0 HD2 PRO A 6 0.473 0.465 0.422 1.00 0.00 H new ATOM 0 HD3 PRO A 6 1.059 1.970 1.103 1.00 0.00 H new ATOM 101 N VAL A 7 -3.735 2.592 -1.448 1.00 0.00 N ATOM 102 CA VAL A 7 -4.909 1.912 -2.074 1.00 0.00 C ATOM 103 C VAL A 7 -5.251 2.606 -3.392 1.00 0.00 C ATOM 104 O VAL A 7 -5.235 3.817 -3.488 1.00 0.00 O ATOM 105 CB VAL A 7 -6.116 1.968 -1.133 1.00 0.00 C ATOM 106 CG1 VAL A 7 -5.794 1.200 0.148 1.00 0.00 C ATOM 107 CG2 VAL A 7 -6.438 3.423 -0.790 1.00 0.00 C ATOM 0 H VAL A 7 -3.937 3.485 -0.998 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.659 0.868 -2.263 1.00 0.00 H new ATOM 0 HB VAL A 7 -6.979 1.517 -1.624 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.651 1.238 0.820 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -5.570 0.162 -0.097 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -4.930 1.652 0.636 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.297 3.457 -0.120 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.578 3.880 -0.301 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.668 3.970 -1.704 1.00 0.00 H new ATOM 117 N ASP A 8 -5.552 1.849 -4.414 1.00 0.00 N ATOM 118 CA ASP A 8 -5.884 2.474 -5.731 1.00 0.00 C ATOM 119 C ASP A 8 -7.140 3.348 -5.587 1.00 0.00 C ATOM 120 O ASP A 8 -7.517 3.727 -4.495 1.00 0.00 O ATOM 121 CB ASP A 8 -6.114 1.375 -6.778 1.00 0.00 C ATOM 122 CG ASP A 8 -6.991 0.272 -6.190 1.00 0.00 C ATOM 123 OD1 ASP A 8 -7.933 0.601 -5.490 1.00 0.00 O ATOM 124 OD2 ASP A 8 -6.707 -0.885 -6.455 1.00 0.00 O ATOM 0 H ASP A 8 -5.583 0.830 -4.396 1.00 0.00 H new ATOM 0 HA ASP A 8 -5.055 3.103 -6.056 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.590 1.797 -7.663 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.158 0.960 -7.098 1.00 0.00 H new ATOM 129 N SER A 9 -7.790 3.680 -6.678 1.00 0.00 N ATOM 130 CA SER A 9 -9.012 4.542 -6.593 1.00 0.00 C ATOM 131 C SER A 9 -10.225 3.730 -6.117 1.00 0.00 C ATOM 132 O SER A 9 -11.358 4.113 -6.334 1.00 0.00 O ATOM 133 CB SER A 9 -9.314 5.143 -7.970 1.00 0.00 C ATOM 134 OG SER A 9 -8.345 4.694 -8.908 1.00 0.00 O ATOM 0 H SER A 9 -7.528 3.392 -7.621 1.00 0.00 H new ATOM 0 HA SER A 9 -8.821 5.337 -5.873 1.00 0.00 H new ATOM 0 HB2 SER A 9 -10.312 4.850 -8.295 1.00 0.00 H new ATOM 0 HB3 SER A 9 -9.303 6.231 -7.913 1.00 0.00 H new ATOM 0 HG SER A 9 -8.540 5.077 -9.789 1.00 0.00 H new ATOM 140 N GLY A 10 -10.005 2.625 -5.459 1.00 0.00 N ATOM 141 CA GLY A 10 -11.145 1.813 -4.960 1.00 0.00 C ATOM 142 C GLY A 10 -10.871 1.424 -3.507 1.00 0.00 C ATOM 143 O GLY A 10 -11.576 0.623 -2.924 1.00 0.00 O ATOM 0 H GLY A 10 -9.081 2.250 -5.246 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -12.073 2.381 -5.031 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -11.270 0.920 -5.573 1.00 0.00 H new ATOM 147 N ASN A 11 -9.841 1.977 -2.919 1.00 0.00 N ATOM 148 CA ASN A 11 -9.515 1.628 -1.512 1.00 0.00 C ATOM 149 C ASN A 11 -9.010 0.195 -1.479 1.00 0.00 C ATOM 150 O ASN A 11 -9.240 -0.547 -0.544 1.00 0.00 O ATOM 151 CB ASN A 11 -10.764 1.757 -0.641 1.00 0.00 C ATOM 152 CG ASN A 11 -10.411 2.484 0.655 1.00 0.00 C ATOM 153 OD1 ASN A 11 -10.023 3.635 0.636 1.00 0.00 O ATOM 154 ND2 ASN A 11 -10.533 1.854 1.788 1.00 0.00 N ATOM 0 H ASN A 11 -9.215 2.654 -3.355 1.00 0.00 H new ATOM 0 HA ASN A 11 -8.751 2.304 -1.127 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -11.539 2.304 -1.178 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -11.168 0.769 -0.418 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.303 2.327 2.662 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -10.859 0.888 1.802 1.00 0.00 H new ATOM 161 N CYS A 12 -8.319 -0.188 -2.506 1.00 0.00 N ATOM 162 CA CYS A 12 -7.776 -1.563 -2.579 1.00 0.00 C ATOM 163 C CYS A 12 -6.283 -1.518 -2.260 1.00 0.00 C ATOM 164 O CYS A 12 -5.466 -1.174 -3.095 1.00 0.00 O ATOM 165 CB CYS A 12 -7.991 -2.107 -3.990 1.00 0.00 C ATOM 166 SG CYS A 12 -9.706 -2.655 -4.175 1.00 0.00 S ATOM 0 H CYS A 12 -8.104 0.402 -3.310 1.00 0.00 H new ATOM 0 HA CYS A 12 -8.282 -2.211 -1.863 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.764 -1.336 -4.726 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -7.311 -2.938 -4.178 1.00 0.00 H new ATOM 171 N LYS A 13 -5.926 -1.846 -1.050 1.00 0.00 N ATOM 172 CA LYS A 13 -4.486 -1.816 -0.655 1.00 0.00 C ATOM 173 C LYS A 13 -3.688 -2.775 -1.535 1.00 0.00 C ATOM 174 O LYS A 13 -3.961 -3.958 -1.589 1.00 0.00 O ATOM 175 CB LYS A 13 -4.325 -2.232 0.814 1.00 0.00 C ATOM 176 CG LYS A 13 -5.468 -3.163 1.227 1.00 0.00 C ATOM 177 CD LYS A 13 -4.956 -4.197 2.230 1.00 0.00 C ATOM 178 CE LYS A 13 -5.235 -5.603 1.699 1.00 0.00 C ATOM 179 NZ LYS A 13 -6.549 -6.078 2.218 1.00 0.00 N ATOM 0 H LYS A 13 -6.570 -2.135 -0.314 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.114 -0.800 -0.783 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.368 -2.734 0.955 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.318 -1.348 1.451 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.279 -2.584 1.669 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.876 -3.665 0.350 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.886 -4.064 2.392 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.445 -4.057 3.194 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.243 -5.597 0.609 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.442 -6.284 2.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.740 -7.035 1.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.525 -6.099 3.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.301 -5.433 1.902 1.00 0.00 H new ATOM 193 N TYR A 14 -2.699 -2.273 -2.219 1.00 0.00 N ATOM 194 CA TYR A 14 -1.873 -3.150 -3.090 1.00 0.00 C ATOM 195 C TYR A 14 -1.388 -4.351 -2.277 1.00 0.00 C ATOM 196 O TYR A 14 -0.439 -4.268 -1.526 1.00 0.00 O ATOM 197 CB TYR A 14 -0.679 -2.354 -3.615 1.00 0.00 C ATOM 198 CG TYR A 14 -1.183 -1.220 -4.477 1.00 0.00 C ATOM 199 CD1 TYR A 14 -1.838 -1.497 -5.682 1.00 0.00 C ATOM 200 CD2 TYR A 14 -1.005 0.108 -4.067 1.00 0.00 C ATOM 201 CE1 TYR A 14 -2.312 -0.449 -6.480 1.00 0.00 C ATOM 202 CE2 TYR A 14 -1.481 1.156 -4.865 1.00 0.00 C ATOM 203 CZ TYR A 14 -2.135 0.878 -6.071 1.00 0.00 C ATOM 204 OH TYR A 14 -2.605 1.911 -6.854 1.00 0.00 O ATOM 0 H TYR A 14 -2.427 -1.290 -2.212 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.465 -3.505 -3.934 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.093 -1.963 -2.784 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.020 -3.002 -4.193 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.978 -2.521 -5.997 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.501 0.323 -3.136 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.814 -0.664 -7.411 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.343 2.180 -4.550 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.847 2.670 -6.283 1.00 0.00 H new ATOM 214 N GLU A 15 -2.049 -5.462 -2.418 1.00 0.00 N ATOM 215 CA GLU A 15 -1.662 -6.680 -1.654 1.00 0.00 C ATOM 216 C GLU A 15 -0.345 -7.253 -2.179 1.00 0.00 C ATOM 217 O GLU A 15 -0.041 -7.167 -3.352 1.00 0.00 O ATOM 218 CB GLU A 15 -2.750 -7.725 -1.836 1.00 0.00 C ATOM 219 CG GLU A 15 -3.768 -7.616 -0.699 1.00 0.00 C ATOM 220 CD GLU A 15 -4.905 -8.611 -0.934 1.00 0.00 C ATOM 221 OE1 GLU A 15 -5.003 -9.119 -2.039 1.00 0.00 O ATOM 222 OE2 GLU A 15 -5.659 -8.849 -0.005 1.00 0.00 O ATOM 0 H GLU A 15 -2.851 -5.581 -3.037 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.539 -6.417 -0.603 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.247 -7.583 -2.796 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.311 -8.722 -1.849 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.285 -7.819 0.257 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.163 -6.602 -0.647 1.00 0.00 H new ATOM 229 N CYS A 16 0.432 -7.854 -1.317 1.00 0.00 N ATOM 230 CA CYS A 16 1.720 -8.451 -1.763 1.00 0.00 C ATOM 231 C CYS A 16 2.200 -9.467 -0.716 1.00 0.00 C ATOM 232 O CYS A 16 1.637 -9.587 0.354 1.00 0.00 O ATOM 233 CB CYS A 16 2.742 -7.321 -1.991 1.00 0.00 C ATOM 234 SG CYS A 16 4.213 -7.513 -0.948 1.00 0.00 S ATOM 0 H CYS A 16 0.228 -7.956 -0.323 1.00 0.00 H new ATOM 0 HA CYS A 16 1.595 -8.986 -2.705 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.040 -7.308 -3.039 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.272 -6.360 -1.782 1.00 0.00 H new ATOM 239 N LEU A 17 3.238 -10.199 -1.023 1.00 0.00 N ATOM 240 CA LEU A 17 3.753 -11.207 -0.051 1.00 0.00 C ATOM 241 C LEU A 17 5.276 -11.080 0.092 1.00 0.00 C ATOM 242 O LEU A 17 5.873 -11.666 0.974 1.00 0.00 O ATOM 243 CB LEU A 17 3.404 -12.614 -0.544 1.00 0.00 C ATOM 244 CG LEU A 17 2.102 -12.571 -1.349 1.00 0.00 C ATOM 245 CD1 LEU A 17 2.422 -12.498 -2.844 1.00 0.00 C ATOM 246 CD2 LEU A 17 1.287 -13.835 -1.064 1.00 0.00 C ATOM 0 H LEU A 17 3.751 -10.143 -1.903 1.00 0.00 H new ATOM 0 HA LEU A 17 3.291 -11.030 0.920 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.212 -13.004 -1.162 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.296 -13.291 0.304 1.00 0.00 H new ATOM 0 HG LEU A 17 1.527 -11.691 -1.060 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.493 -12.468 -3.414 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.003 -11.598 -3.048 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.998 -13.376 -3.136 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.360 -13.807 -1.636 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.865 -14.713 -1.353 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.056 -13.887 -0.000 1.00 0.00 H new ATOM 258 N LYS A 18 5.914 -10.323 -0.763 1.00 0.00 N ATOM 259 CA LYS A 18 7.394 -10.170 -0.665 1.00 0.00 C ATOM 260 C LYS A 18 7.736 -8.710 -0.360 1.00 0.00 C ATOM 261 O LYS A 18 6.902 -7.833 -0.462 1.00 0.00 O ATOM 262 CB LYS A 18 8.037 -10.573 -1.992 1.00 0.00 C ATOM 263 CG LYS A 18 8.693 -11.947 -1.847 1.00 0.00 C ATOM 264 CD LYS A 18 7.863 -12.990 -2.597 1.00 0.00 C ATOM 265 CE LYS A 18 8.711 -13.617 -3.704 1.00 0.00 C ATOM 266 NZ LYS A 18 7.818 -14.205 -4.741 1.00 0.00 N ATOM 0 H LYS A 18 5.474 -9.805 -1.524 1.00 0.00 H new ATOM 0 HA LYS A 18 7.773 -10.809 0.133 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.284 -10.600 -2.780 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.781 -9.833 -2.287 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.708 -11.921 -2.243 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.769 -12.216 -0.794 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.519 -13.761 -1.907 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.975 -12.525 -3.024 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.359 -12.863 -4.152 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.359 -14.388 -3.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.394 -14.632 -5.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.218 -14.936 -4.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.217 -13.459 -5.146 1.00 0.00 H new ATOM 280 N ASP A 19 8.957 -8.442 0.016 1.00 0.00 N ATOM 281 CA ASP A 19 9.351 -7.039 0.330 1.00 0.00 C ATOM 282 C ASP A 19 9.826 -6.330 -0.942 1.00 0.00 C ATOM 283 O ASP A 19 9.898 -5.120 -0.993 1.00 0.00 O ATOM 284 CB ASP A 19 10.486 -7.046 1.355 1.00 0.00 C ATOM 285 CG ASP A 19 11.065 -5.636 1.486 1.00 0.00 C ATOM 286 OD1 ASP A 19 11.940 -5.301 0.705 1.00 0.00 O ATOM 287 OD2 ASP A 19 10.624 -4.915 2.366 1.00 0.00 O ATOM 0 H ASP A 19 9.699 -9.134 0.119 1.00 0.00 H new ATOM 0 HA ASP A 19 8.488 -6.510 0.736 1.00 0.00 H new ATOM 0 HB2 ASP A 19 10.116 -7.390 2.321 1.00 0.00 H new ATOM 0 HB3 ASP A 19 11.265 -7.743 1.046 1.00 0.00 H new ATOM 292 N ASP A 20 10.159 -7.069 -1.967 1.00 0.00 N ATOM 293 CA ASP A 20 10.632 -6.434 -3.219 1.00 0.00 C ATOM 294 C ASP A 20 9.437 -5.886 -3.996 1.00 0.00 C ATOM 295 O ASP A 20 9.535 -4.879 -4.662 1.00 0.00 O ATOM 296 CB ASP A 20 11.362 -7.488 -4.048 1.00 0.00 C ATOM 297 CG ASP A 20 10.350 -8.409 -4.737 1.00 0.00 C ATOM 298 OD1 ASP A 20 9.939 -8.086 -5.839 1.00 0.00 O ATOM 299 OD2 ASP A 20 10.007 -9.422 -4.152 1.00 0.00 O ATOM 0 H ASP A 20 10.122 -8.088 -1.985 1.00 0.00 H new ATOM 0 HA ASP A 20 11.309 -5.609 -2.995 1.00 0.00 H new ATOM 0 HB2 ASP A 20 11.991 -7.003 -4.794 1.00 0.00 H new ATOM 0 HB3 ASP A 20 12.021 -8.074 -3.407 1.00 0.00 H new ATOM 304 N TYR A 21 8.305 -6.527 -3.913 1.00 0.00 N ATOM 305 CA TYR A 21 7.124 -6.003 -4.645 1.00 0.00 C ATOM 306 C TYR A 21 6.670 -4.720 -3.954 1.00 0.00 C ATOM 307 O TYR A 21 6.139 -3.819 -4.573 1.00 0.00 O ATOM 308 CB TYR A 21 5.987 -7.026 -4.624 1.00 0.00 C ATOM 309 CG TYR A 21 4.767 -6.418 -5.275 1.00 0.00 C ATOM 310 CD1 TYR A 21 4.569 -6.544 -6.655 1.00 0.00 C ATOM 311 CD2 TYR A 21 3.834 -5.724 -4.497 1.00 0.00 C ATOM 312 CE1 TYR A 21 3.437 -5.974 -7.253 1.00 0.00 C ATOM 313 CE2 TYR A 21 2.704 -5.156 -5.096 1.00 0.00 C ATOM 314 CZ TYR A 21 2.507 -5.282 -6.475 1.00 0.00 C ATOM 315 OH TYR A 21 1.392 -4.725 -7.068 1.00 0.00 O ATOM 0 H TYR A 21 8.149 -7.380 -3.377 1.00 0.00 H new ATOM 0 HA TYR A 21 7.390 -5.807 -5.684 1.00 0.00 H new ATOM 0 HB2 TYR A 21 6.285 -7.931 -5.154 1.00 0.00 H new ATOM 0 HB3 TYR A 21 5.761 -7.317 -3.598 1.00 0.00 H new ATOM 0 HD1 TYR A 21 5.287 -7.080 -7.258 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.986 -5.626 -3.432 1.00 0.00 H new ATOM 0 HE1 TYR A 21 3.284 -6.070 -8.318 1.00 0.00 H new ATOM 0 HE2 TYR A 21 1.985 -4.621 -4.494 1.00 0.00 H new ATOM 0 HH TYR A 21 0.735 -4.494 -6.378 1.00 0.00 H new ATOM 325 N CYS A 22 6.892 -4.627 -2.669 1.00 0.00 N ATOM 326 CA CYS A 22 6.492 -3.401 -1.930 1.00 0.00 C ATOM 327 C CYS A 22 7.469 -2.286 -2.260 1.00 0.00 C ATOM 328 O CYS A 22 7.079 -1.229 -2.664 1.00 0.00 O ATOM 329 CB CYS A 22 6.524 -3.656 -0.424 1.00 0.00 C ATOM 330 SG CYS A 22 5.134 -4.702 0.077 1.00 0.00 S ATOM 0 H CYS A 22 7.334 -5.350 -2.102 1.00 0.00 H new ATOM 0 HA CYS A 22 5.480 -3.122 -2.224 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.464 -4.136 -0.151 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.483 -2.707 0.112 1.00 0.00 H new ATOM 335 N ASN A 23 8.736 -2.520 -2.103 1.00 0.00 N ATOM 336 CA ASN A 23 9.733 -1.466 -2.423 1.00 0.00 C ATOM 337 C ASN A 23 9.493 -0.991 -3.846 1.00 0.00 C ATOM 338 O ASN A 23 9.314 0.177 -4.109 1.00 0.00 O ATOM 339 CB ASN A 23 11.130 -2.076 -2.334 1.00 0.00 C ATOM 340 CG ASN A 23 12.178 -0.969 -2.395 1.00 0.00 C ATOM 341 OD1 ASN A 23 12.307 -0.184 -1.476 1.00 0.00 O ATOM 342 ND2 ASN A 23 12.934 -0.873 -3.448 1.00 0.00 N ATOM 0 H ASN A 23 9.128 -3.399 -1.765 1.00 0.00 H new ATOM 0 HA ASN A 23 9.643 -0.631 -1.728 1.00 0.00 H new ATOM 0 HB2 ASN A 23 11.234 -2.638 -1.406 1.00 0.00 H new ATOM 0 HB3 ASN A 23 11.283 -2.780 -3.152 1.00 0.00 H new ATOM 0 HD21 ASN A 23 13.638 -0.137 -3.505 1.00 0.00 H new ATOM 0 HD22 ASN A 23 12.823 -1.533 -4.217 1.00 0.00 H new ATOM 349 N ASP A 24 9.494 -1.906 -4.759 1.00 0.00 N ATOM 350 CA ASP A 24 9.264 -1.545 -6.190 1.00 0.00 C ATOM 351 C ASP A 24 7.929 -0.814 -6.318 1.00 0.00 C ATOM 352 O ASP A 24 7.875 0.379 -6.540 1.00 0.00 O ATOM 353 CB ASP A 24 9.218 -2.821 -7.033 1.00 0.00 C ATOM 354 CG ASP A 24 9.154 -2.457 -8.517 1.00 0.00 C ATOM 355 OD1 ASP A 24 9.998 -1.695 -8.958 1.00 0.00 O ATOM 356 OD2 ASP A 24 8.261 -2.947 -9.189 1.00 0.00 O ATOM 0 H ASP A 24 9.645 -2.899 -4.583 1.00 0.00 H new ATOM 0 HA ASP A 24 10.072 -0.902 -6.538 1.00 0.00 H new ATOM 0 HB2 ASP A 24 10.100 -3.430 -6.836 1.00 0.00 H new ATOM 0 HB3 ASP A 24 8.349 -3.419 -6.758 1.00 0.00 H new ATOM 361 N LEU A 25 6.851 -1.531 -6.178 1.00 0.00 N ATOM 362 CA LEU A 25 5.508 -0.901 -6.285 1.00 0.00 C ATOM 363 C LEU A 25 5.484 0.389 -5.462 1.00 0.00 C ATOM 364 O LEU A 25 4.701 1.281 -5.703 1.00 0.00 O ATOM 365 CB LEU A 25 4.454 -1.869 -5.731 1.00 0.00 C ATOM 366 CG LEU A 25 3.080 -1.190 -5.704 1.00 0.00 C ATOM 367 CD1 LEU A 25 2.253 -1.655 -6.896 1.00 0.00 C ATOM 368 CD2 LEU A 25 2.341 -1.569 -4.422 1.00 0.00 C ATOM 0 H LEU A 25 6.843 -2.534 -5.993 1.00 0.00 H new ATOM 0 HA LEU A 25 5.292 -0.674 -7.329 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.413 -2.767 -6.348 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.732 -2.186 -4.726 1.00 0.00 H new ATOM 0 HG LEU A 25 3.221 -0.110 -5.747 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.277 -1.170 -6.873 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.767 -1.392 -7.820 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.122 -2.736 -6.849 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.365 -1.084 -4.408 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.209 -2.650 -4.384 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.921 -1.244 -3.558 1.00 0.00 H new ATOM 380 N CYS A 26 6.329 0.486 -4.479 1.00 0.00 N ATOM 381 CA CYS A 26 6.345 1.686 -3.626 1.00 0.00 C ATOM 382 C CYS A 26 6.967 2.862 -4.387 1.00 0.00 C ATOM 383 O CYS A 26 6.456 3.965 -4.370 1.00 0.00 O ATOM 384 CB CYS A 26 7.163 1.365 -2.372 1.00 0.00 C ATOM 385 SG CYS A 26 6.086 0.668 -1.086 1.00 0.00 S ATOM 0 H CYS A 26 7.015 -0.227 -4.233 1.00 0.00 H new ATOM 0 HA CYS A 26 5.330 1.967 -3.345 1.00 0.00 H new ATOM 0 HB2 CYS A 26 7.955 0.658 -2.616 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.646 2.269 -2.002 1.00 0.00 H new ATOM 390 N LEU A 27 8.059 2.634 -5.059 1.00 0.00 N ATOM 391 CA LEU A 27 8.704 3.725 -5.825 1.00 0.00 C ATOM 392 C LEU A 27 7.709 4.255 -6.854 1.00 0.00 C ATOM 393 O LEU A 27 7.587 5.445 -7.063 1.00 0.00 O ATOM 394 CB LEU A 27 9.941 3.176 -6.537 1.00 0.00 C ATOM 395 CG LEU A 27 11.205 3.679 -5.836 1.00 0.00 C ATOM 396 CD1 LEU A 27 12.438 3.129 -6.557 1.00 0.00 C ATOM 397 CD2 LEU A 27 11.233 5.209 -5.869 1.00 0.00 C ATOM 0 H LEU A 27 8.533 1.732 -5.109 1.00 0.00 H new ATOM 0 HA LEU A 27 9.004 4.531 -5.155 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.921 2.086 -6.534 1.00 0.00 H new ATOM 0 HB3 LEU A 27 9.942 3.492 -7.580 1.00 0.00 H new ATOM 0 HG LEU A 27 11.207 3.340 -4.800 1.00 0.00 H new ATOM 0 HD11 LEU A 27 13.340 3.486 -6.060 1.00 0.00 H new ATOM 0 HD12 LEU A 27 12.418 2.039 -6.533 1.00 0.00 H new ATOM 0 HD13 LEU A 27 12.436 3.469 -7.592 1.00 0.00 H new ATOM 0 HD21 LEU A 27 12.133 5.567 -5.370 1.00 0.00 H new ATOM 0 HD22 LEU A 27 11.232 5.551 -6.904 1.00 0.00 H new ATOM 0 HD23 LEU A 27 10.354 5.600 -5.357 1.00 0.00 H new ATOM 409 N GLU A 28 6.991 3.372 -7.498 1.00 0.00 N ATOM 410 CA GLU A 28 5.998 3.811 -8.508 1.00 0.00 C ATOM 411 C GLU A 28 4.894 4.608 -7.817 1.00 0.00 C ATOM 412 O GLU A 28 4.414 5.602 -8.323 1.00 0.00 O ATOM 413 CB GLU A 28 5.397 2.585 -9.204 1.00 0.00 C ATOM 414 CG GLU A 28 4.741 3.010 -10.520 1.00 0.00 C ATOM 415 CD GLU A 28 5.234 2.105 -11.651 1.00 0.00 C ATOM 416 OE1 GLU A 28 5.061 0.903 -11.539 1.00 0.00 O ATOM 417 OE2 GLU A 28 5.776 2.629 -12.609 1.00 0.00 O ATOM 0 H GLU A 28 7.054 2.363 -7.363 1.00 0.00 H new ATOM 0 HA GLU A 28 6.486 4.440 -9.252 1.00 0.00 H new ATOM 0 HB2 GLU A 28 6.175 1.846 -9.396 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.660 2.111 -8.555 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.656 2.946 -10.435 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.983 4.050 -10.740 1.00 0.00 H new ATOM 424 N ARG A 29 4.500 4.177 -6.657 1.00 0.00 N ATOM 425 CA ARG A 29 3.437 4.895 -5.908 1.00 0.00 C ATOM 426 C ARG A 29 4.035 6.143 -5.245 1.00 0.00 C ATOM 427 O ARG A 29 3.357 6.874 -4.552 1.00 0.00 O ATOM 428 CB ARG A 29 2.849 3.973 -4.833 1.00 0.00 C ATOM 429 CG ARG A 29 2.250 2.723 -5.489 1.00 0.00 C ATOM 430 CD ARG A 29 0.994 3.100 -6.269 1.00 0.00 C ATOM 431 NE ARG A 29 1.346 3.206 -7.714 1.00 0.00 N ATOM 432 CZ ARG A 29 0.413 3.342 -8.617 1.00 0.00 C ATOM 433 NH1 ARG A 29 -0.840 3.425 -8.260 1.00 0.00 N ATOM 434 NH2 ARG A 29 0.737 3.409 -9.880 1.00 0.00 N ATOM 0 H ARG A 29 4.872 3.350 -6.190 1.00 0.00 H new ATOM 0 HA ARG A 29 2.646 5.192 -6.597 1.00 0.00 H new ATOM 0 HB2 ARG A 29 3.625 3.686 -4.124 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.081 4.502 -4.268 1.00 0.00 H new ATOM 0 HG2 ARG A 29 2.980 2.266 -6.157 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.007 1.982 -4.727 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.218 2.349 -6.123 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.593 4.047 -5.907 1.00 0.00 H new ATOM 0 HE ARG A 29 2.325 3.172 -8.000 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.093 3.384 -7.273 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -1.566 3.531 -8.968 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.717 3.355 -10.159 1.00 0.00 H new ATOM 0 HH22 ARG A 29 0.010 3.515 -10.588 1.00 0.00 H new ATOM 448 N LYS A 30 5.304 6.383 -5.454 1.00 0.00 N ATOM 449 CA LYS A 30 5.970 7.574 -4.846 1.00 0.00 C ATOM 450 C LYS A 30 6.343 7.275 -3.396 1.00 0.00 C ATOM 451 O LYS A 30 5.817 7.870 -2.478 1.00 0.00 O ATOM 452 CB LYS A 30 5.031 8.781 -4.880 1.00 0.00 C ATOM 453 CG LYS A 30 5.855 10.067 -4.762 1.00 0.00 C ATOM 454 CD LYS A 30 6.332 10.256 -3.318 1.00 0.00 C ATOM 455 CE LYS A 30 6.906 11.666 -3.160 1.00 0.00 C ATOM 456 NZ LYS A 30 8.331 11.680 -3.600 1.00 0.00 N ATOM 0 H LYS A 30 5.913 5.798 -6.026 1.00 0.00 H new ATOM 0 HA LYS A 30 6.869 7.799 -5.420 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.459 8.786 -5.808 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.312 8.720 -4.063 1.00 0.00 H new ATOM 0 HG2 LYS A 30 6.712 10.022 -5.433 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.254 10.923 -5.070 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.503 10.108 -2.626 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.090 9.512 -3.072 1.00 0.00 H new ATOM 0 HE2 LYS A 30 6.326 12.374 -3.752 1.00 0.00 H new ATOM 0 HE3 LYS A 30 6.833 11.984 -2.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 8.718 12.639 -3.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 8.881 11.017 -3.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 8.389 11.394 -4.598 1.00 0.00 H new ATOM 470 N ALA A 31 7.245 6.361 -3.177 1.00 0.00 N ATOM 471 CA ALA A 31 7.639 6.038 -1.784 1.00 0.00 C ATOM 472 C ALA A 31 9.149 5.833 -1.706 1.00 0.00 C ATOM 473 O ALA A 31 9.774 5.343 -2.626 1.00 0.00 O ATOM 474 CB ALA A 31 6.938 4.758 -1.346 1.00 0.00 C ATOM 0 H ALA A 31 7.724 5.826 -3.902 1.00 0.00 H new ATOM 0 HA ALA A 31 7.352 6.862 -1.130 1.00 0.00 H new ATOM 0 HB1 ALA A 31 7.225 4.518 -0.322 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.858 4.899 -1.396 1.00 0.00 H new ATOM 0 HB3 ALA A 31 7.228 3.940 -2.006 1.00 0.00 H new ATOM 480 N ASP A 32 9.734 6.192 -0.604 1.00 0.00 N ATOM 481 CA ASP A 32 11.188 6.012 -0.435 1.00 0.00 C ATOM 482 C ASP A 32 11.460 4.528 -0.215 1.00 0.00 C ATOM 483 O ASP A 32 12.268 3.920 -0.890 1.00 0.00 O ATOM 484 CB ASP A 32 11.646 6.802 0.785 1.00 0.00 C ATOM 485 CG ASP A 32 13.111 7.207 0.614 1.00 0.00 C ATOM 486 OD1 ASP A 32 13.962 6.339 0.712 1.00 0.00 O ATOM 487 OD2 ASP A 32 13.358 8.380 0.385 1.00 0.00 O ATOM 0 H ASP A 32 9.256 6.608 0.195 1.00 0.00 H new ATOM 0 HA ASP A 32 11.725 6.365 -1.315 1.00 0.00 H new ATOM 0 HB2 ASP A 32 11.025 7.689 0.910 1.00 0.00 H new ATOM 0 HB3 ASP A 32 11.527 6.200 1.686 1.00 0.00 H new ATOM 492 N LYS A 33 10.769 3.941 0.723 1.00 0.00 N ATOM 493 CA LYS A 33 10.962 2.484 0.992 1.00 0.00 C ATOM 494 C LYS A 33 9.623 1.864 1.402 1.00 0.00 C ATOM 495 O LYS A 33 8.722 2.549 1.842 1.00 0.00 O ATOM 496 CB LYS A 33 11.987 2.289 2.115 1.00 0.00 C ATOM 497 CG LYS A 33 11.799 3.365 3.185 1.00 0.00 C ATOM 498 CD LYS A 33 12.009 2.746 4.570 1.00 0.00 C ATOM 499 CE LYS A 33 13.286 3.309 5.198 1.00 0.00 C ATOM 500 NZ LYS A 33 14.121 2.189 5.720 1.00 0.00 N ATOM 0 H LYS A 33 10.080 4.404 1.315 1.00 0.00 H new ATOM 0 HA LYS A 33 11.330 1.996 0.089 1.00 0.00 H new ATOM 0 HB2 LYS A 33 11.871 1.300 2.558 1.00 0.00 H new ATOM 0 HB3 LYS A 33 12.998 2.340 1.710 1.00 0.00 H new ATOM 0 HG2 LYS A 33 12.507 4.179 3.027 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.799 3.794 3.114 1.00 0.00 H new ATOM 0 HD2 LYS A 33 11.153 2.961 5.209 1.00 0.00 H new ATOM 0 HD3 LYS A 33 12.080 1.661 4.487 1.00 0.00 H new ATOM 0 HE2 LYS A 33 13.847 3.880 4.458 1.00 0.00 H new ATOM 0 HE3 LYS A 33 13.034 3.996 6.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 14.989 2.572 6.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 13.585 1.662 6.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 14.372 1.550 4.939 1.00 0.00 H new ATOM 514 N GLY A 34 9.471 0.576 1.252 1.00 0.00 N ATOM 515 CA GLY A 34 8.178 -0.057 1.633 1.00 0.00 C ATOM 516 C GLY A 34 8.309 -1.580 1.637 1.00 0.00 C ATOM 517 O GLY A 34 8.812 -2.172 0.704 1.00 0.00 O ATOM 0 H GLY A 34 10.180 -0.060 0.886 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.873 0.290 2.620 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.398 0.245 0.934 1.00 0.00 H new ATOM 521 N TYR A 35 7.838 -2.223 2.673 1.00 0.00 N ATOM 522 CA TYR A 35 7.916 -3.711 2.717 1.00 0.00 C ATOM 523 C TYR A 35 6.510 -4.288 2.714 1.00 0.00 C ATOM 524 O TYR A 35 5.537 -3.590 2.534 1.00 0.00 O ATOM 525 CB TYR A 35 8.627 -4.185 3.983 1.00 0.00 C ATOM 526 CG TYR A 35 7.806 -3.828 5.201 1.00 0.00 C ATOM 527 CD1 TYR A 35 7.783 -2.510 5.675 1.00 0.00 C ATOM 528 CD2 TYR A 35 7.075 -4.822 5.867 1.00 0.00 C ATOM 529 CE1 TYR A 35 7.034 -2.189 6.811 1.00 0.00 C ATOM 530 CE2 TYR A 35 6.323 -4.498 7.001 1.00 0.00 C ATOM 531 CZ TYR A 35 6.304 -3.182 7.474 1.00 0.00 C ATOM 532 OH TYR A 35 5.568 -2.864 8.598 1.00 0.00 O ATOM 0 H TYR A 35 7.405 -1.784 3.486 1.00 0.00 H new ATOM 0 HA TYR A 35 8.476 -4.048 1.845 1.00 0.00 H new ATOM 0 HB2 TYR A 35 8.781 -5.263 3.941 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.613 -3.724 4.051 1.00 0.00 H new ATOM 0 HD1 TYR A 35 8.344 -1.742 5.163 1.00 0.00 H new ATOM 0 HD2 TYR A 35 7.093 -5.839 5.504 1.00 0.00 H new ATOM 0 HE1 TYR A 35 7.019 -1.173 7.177 1.00 0.00 H new ATOM 0 HE2 TYR A 35 5.757 -5.264 7.511 1.00 0.00 H new ATOM 0 HH TYR A 35 5.121 -3.668 8.935 1.00 0.00 H new ATOM 542 N CYS A 36 6.402 -5.560 2.930 1.00 0.00 N ATOM 543 CA CYS A 36 5.058 -6.201 2.949 1.00 0.00 C ATOM 544 C CYS A 36 4.783 -6.747 4.351 1.00 0.00 C ATOM 545 O CYS A 36 5.448 -7.650 4.818 1.00 0.00 O ATOM 546 CB CYS A 36 5.035 -7.339 1.928 1.00 0.00 C ATOM 547 SG CYS A 36 3.529 -7.259 0.936 1.00 0.00 S ATOM 0 H CYS A 36 7.186 -6.191 3.096 1.00 0.00 H new ATOM 0 HA CYS A 36 4.289 -5.472 2.692 1.00 0.00 H new ATOM 0 HB2 CYS A 36 5.909 -7.274 1.280 1.00 0.00 H new ATOM 0 HB3 CYS A 36 5.090 -8.299 2.442 1.00 0.00 H new ATOM 552 N TYR A 37 3.812 -6.196 5.029 1.00 0.00 N ATOM 553 CA TYR A 37 3.498 -6.672 6.406 1.00 0.00 C ATOM 554 C TYR A 37 2.645 -7.944 6.329 1.00 0.00 C ATOM 555 O TYR A 37 1.735 -8.050 5.527 1.00 0.00 O ATOM 556 CB TYR A 37 2.743 -5.572 7.158 1.00 0.00 C ATOM 557 CG TYR A 37 2.365 -6.070 8.532 1.00 0.00 C ATOM 558 CD1 TYR A 37 3.281 -6.824 9.276 1.00 0.00 C ATOM 559 CD2 TYR A 37 1.104 -5.778 9.065 1.00 0.00 C ATOM 560 CE1 TYR A 37 2.937 -7.285 10.551 1.00 0.00 C ATOM 561 CE2 TYR A 37 0.760 -6.238 10.342 1.00 0.00 C ATOM 562 CZ TYR A 37 1.677 -6.993 11.085 1.00 0.00 C ATOM 563 OH TYR A 37 1.338 -7.447 12.342 1.00 0.00 O ATOM 0 H TYR A 37 3.223 -5.436 4.688 1.00 0.00 H new ATOM 0 HA TYR A 37 4.421 -6.901 6.938 1.00 0.00 H new ATOM 0 HB2 TYR A 37 3.365 -4.681 7.241 1.00 0.00 H new ATOM 0 HB3 TYR A 37 1.849 -5.286 6.604 1.00 0.00 H new ATOM 0 HD1 TYR A 37 4.254 -7.050 8.865 1.00 0.00 H new ATOM 0 HD2 TYR A 37 0.396 -5.198 8.491 1.00 0.00 H new ATOM 0 HE1 TYR A 37 3.644 -7.867 11.124 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -0.212 -6.011 10.754 1.00 0.00 H new ATOM 0 HH TYR A 37 0.428 -7.155 12.561 1.00 0.00 H new ATOM 573 N TRP A 38 2.949 -8.919 7.149 1.00 0.00 N ATOM 574 CA TRP A 38 2.178 -10.196 7.121 1.00 0.00 C ATOM 575 C TRP A 38 0.952 -10.101 8.034 1.00 0.00 C ATOM 576 O TRP A 38 -0.155 -10.377 7.611 1.00 0.00 O ATOM 577 CB TRP A 38 3.078 -11.342 7.584 1.00 0.00 C ATOM 578 CG TRP A 38 3.401 -12.213 6.412 1.00 0.00 C ATOM 579 CD1 TRP A 38 4.354 -11.950 5.488 1.00 0.00 C ATOM 580 CD2 TRP A 38 2.788 -13.474 6.019 1.00 0.00 C ATOM 581 NE1 TRP A 38 4.365 -12.971 4.554 1.00 0.00 N ATOM 582 CE2 TRP A 38 3.418 -13.933 4.838 1.00 0.00 C ATOM 583 CE3 TRP A 38 1.756 -14.257 6.567 1.00 0.00 C ATOM 584 CZ2 TRP A 38 3.038 -15.125 4.222 1.00 0.00 C ATOM 585 CZ3 TRP A 38 1.372 -15.459 5.949 1.00 0.00 C ATOM 586 CH2 TRP A 38 2.012 -15.891 4.779 1.00 0.00 C ATOM 0 H TRP A 38 3.700 -8.884 7.838 1.00 0.00 H new ATOM 0 HA TRP A 38 1.839 -10.383 6.102 1.00 0.00 H new ATOM 0 HB2 TRP A 38 3.994 -10.947 8.023 1.00 0.00 H new ATOM 0 HB3 TRP A 38 2.578 -11.924 8.359 1.00 0.00 H new ATOM 0 HD1 TRP A 38 5.000 -11.085 5.481 1.00 0.00 H new ATOM 0 HE1 TRP A 38 4.996 -13.008 3.754 1.00 0.00 H new ATOM 0 HE3 TRP A 38 1.256 -13.933 7.468 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 3.534 -15.453 3.320 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 0.579 -16.054 6.378 1.00 0.00 H new ATOM 0 HH2 TRP A 38 1.712 -16.816 4.309 1.00 0.00 H new ATOM 597 N GLY A 39 1.134 -9.708 9.278 1.00 0.00 N ATOM 598 CA GLY A 39 -0.035 -9.588 10.211 1.00 0.00 C ATOM 599 C GLY A 39 -1.220 -9.029 9.429 1.00 0.00 C ATOM 600 O GLY A 39 -2.366 -9.352 9.673 1.00 0.00 O ATOM 0 H GLY A 39 2.038 -9.467 9.684 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.285 -10.561 10.633 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.212 -8.932 11.046 1.00 0.00 H new ATOM 604 N LYS A 40 -0.922 -8.219 8.458 1.00 0.00 N ATOM 605 CA LYS A 40 -1.971 -7.640 7.589 1.00 0.00 C ATOM 606 C LYS A 40 -1.504 -7.848 6.150 1.00 0.00 C ATOM 607 O LYS A 40 -1.028 -6.937 5.506 1.00 0.00 O ATOM 608 CB LYS A 40 -2.122 -6.144 7.883 1.00 0.00 C ATOM 609 CG LYS A 40 -3.606 -5.796 8.030 1.00 0.00 C ATOM 610 CD LYS A 40 -4.016 -4.830 6.916 1.00 0.00 C ATOM 611 CE LYS A 40 -5.451 -4.353 7.153 1.00 0.00 C ATOM 612 NZ LYS A 40 -5.467 -3.351 8.257 1.00 0.00 N ATOM 0 H LYS A 40 0.028 -7.929 8.227 1.00 0.00 H new ATOM 0 HA LYS A 40 -2.937 -8.114 7.761 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -1.586 -5.887 8.796 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -1.679 -5.558 7.078 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -4.210 -6.702 7.981 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -3.790 -5.343 9.004 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.338 -3.977 6.892 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -3.941 -5.324 5.947 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -5.854 -3.912 6.241 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -6.089 -5.199 7.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -6.375 -2.844 8.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -5.347 -3.837 9.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -4.691 -2.672 8.121 1.00 0.00 H new ATOM 626 N VAL A 41 -1.595 -9.063 5.669 1.00 0.00 N ATOM 627 CA VAL A 41 -1.115 -9.380 4.291 1.00 0.00 C ATOM 628 C VAL A 41 -1.416 -8.226 3.335 1.00 0.00 C ATOM 629 O VAL A 41 -2.466 -8.153 2.727 1.00 0.00 O ATOM 630 CB VAL A 41 -1.800 -10.654 3.794 1.00 0.00 C ATOM 631 CG1 VAL A 41 -1.318 -11.850 4.620 1.00 0.00 C ATOM 632 CG2 VAL A 41 -3.316 -10.511 3.944 1.00 0.00 C ATOM 0 H VAL A 41 -1.985 -9.856 6.178 1.00 0.00 H new ATOM 0 HA VAL A 41 -0.036 -9.530 4.322 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.551 -10.813 2.745 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.806 -12.758 4.265 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.238 -11.954 4.514 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.566 -11.691 5.669 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -3.804 -11.419 3.590 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.564 -10.351 4.993 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.661 -9.661 3.356 1.00 0.00 H new ATOM 642 N SER A 42 -0.478 -7.329 3.203 1.00 0.00 N ATOM 643 CA SER A 42 -0.651 -6.165 2.293 1.00 0.00 C ATOM 644 C SER A 42 0.691 -5.438 2.185 1.00 0.00 C ATOM 645 O SER A 42 1.534 -5.543 3.060 1.00 0.00 O ATOM 646 CB SER A 42 -1.703 -5.214 2.860 1.00 0.00 C ATOM 647 OG SER A 42 -2.686 -5.962 3.563 1.00 0.00 O ATOM 0 H SER A 42 0.415 -7.355 3.696 1.00 0.00 H new ATOM 0 HA SER A 42 -0.979 -6.505 1.311 1.00 0.00 H new ATOM 0 HB2 SER A 42 -1.234 -4.491 3.528 1.00 0.00 H new ATOM 0 HB3 SER A 42 -2.169 -4.647 2.054 1.00 0.00 H new ATOM 0 HG SER A 42 -3.059 -6.649 2.972 1.00 0.00 H new ATOM 653 N CYS A 43 0.907 -4.703 1.131 1.00 0.00 N ATOM 654 CA CYS A 43 2.203 -3.982 0.998 1.00 0.00 C ATOM 655 C CYS A 43 2.226 -2.805 1.968 1.00 0.00 C ATOM 656 O CYS A 43 1.235 -2.477 2.589 1.00 0.00 O ATOM 657 CB CYS A 43 2.377 -3.458 -0.429 1.00 0.00 C ATOM 658 SG CYS A 43 3.675 -4.389 -1.291 1.00 0.00 S ATOM 0 H CYS A 43 0.250 -4.571 0.362 1.00 0.00 H new ATOM 0 HA CYS A 43 3.016 -4.672 1.225 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.436 -3.545 -0.972 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.635 -2.399 -0.406 1.00 0.00 H new ATOM 663 N TYR A 44 3.351 -2.167 2.100 1.00 0.00 N ATOM 664 CA TYR A 44 3.445 -1.007 3.028 1.00 0.00 C ATOM 665 C TYR A 44 4.546 -0.063 2.546 1.00 0.00 C ATOM 666 O TYR A 44 5.717 -0.387 2.590 1.00 0.00 O ATOM 667 CB TYR A 44 3.770 -1.509 4.435 1.00 0.00 C ATOM 668 CG TYR A 44 3.398 -0.450 5.440 1.00 0.00 C ATOM 669 CD1 TYR A 44 2.086 -0.377 5.906 1.00 0.00 C ATOM 670 CD2 TYR A 44 4.360 0.451 5.911 1.00 0.00 C ATOM 671 CE1 TYR A 44 1.726 0.593 6.840 1.00 0.00 C ATOM 672 CE2 TYR A 44 4.004 1.424 6.849 1.00 0.00 C ATOM 673 CZ TYR A 44 2.685 1.496 7.316 1.00 0.00 C ATOM 674 OH TYR A 44 2.330 2.457 8.242 1.00 0.00 O ATOM 0 H TYR A 44 4.212 -2.398 1.605 1.00 0.00 H new ATOM 0 HA TYR A 44 2.495 -0.472 3.048 1.00 0.00 H new ATOM 0 HB2 TYR A 44 3.223 -2.429 4.640 1.00 0.00 H new ATOM 0 HB3 TYR A 44 4.831 -1.744 4.513 1.00 0.00 H new ATOM 0 HD1 TYR A 44 1.346 -1.074 5.542 1.00 0.00 H new ATOM 0 HD2 TYR A 44 5.376 0.394 5.550 1.00 0.00 H new ATOM 0 HE1 TYR A 44 0.708 0.648 7.196 1.00 0.00 H new ATOM 0 HE2 TYR A 44 4.745 2.120 7.214 1.00 0.00 H new ATOM 0 HH TYR A 44 3.138 2.840 8.642 1.00 0.00 H new ATOM 684 N CYS A 45 4.182 1.100 2.075 1.00 0.00 N ATOM 685 CA CYS A 45 5.214 2.052 1.579 1.00 0.00 C ATOM 686 C CYS A 45 5.615 3.031 2.674 1.00 0.00 C ATOM 687 O CYS A 45 5.030 3.091 3.739 1.00 0.00 O ATOM 688 CB CYS A 45 4.665 2.872 0.407 1.00 0.00 C ATOM 689 SG CYS A 45 4.433 1.823 -1.049 1.00 0.00 S ATOM 0 H CYS A 45 3.219 1.430 2.013 1.00 0.00 H new ATOM 0 HA CYS A 45 6.076 1.463 1.265 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.716 3.328 0.688 1.00 0.00 H new ATOM 0 HB3 CYS A 45 5.352 3.685 0.171 1.00 0.00 H new ATOM 694 N TYR A 46 6.598 3.822 2.371 1.00 0.00 N ATOM 695 CA TYR A 46 7.086 4.861 3.311 1.00 0.00 C ATOM 696 C TYR A 46 7.496 6.063 2.462 1.00 0.00 C ATOM 697 O TYR A 46 8.637 6.179 2.052 1.00 0.00 O ATOM 698 CB TYR A 46 8.311 4.354 4.072 1.00 0.00 C ATOM 699 CG TYR A 46 7.910 3.366 5.140 1.00 0.00 C ATOM 700 CD1 TYR A 46 7.564 3.821 6.413 1.00 0.00 C ATOM 701 CD2 TYR A 46 7.899 1.995 4.861 1.00 0.00 C ATOM 702 CE1 TYR A 46 7.204 2.913 7.412 1.00 0.00 C ATOM 703 CE2 TYR A 46 7.542 1.082 5.861 1.00 0.00 C ATOM 704 CZ TYR A 46 7.192 1.543 7.137 1.00 0.00 C ATOM 705 OH TYR A 46 6.838 0.647 8.124 1.00 0.00 O ATOM 0 H TYR A 46 7.099 3.791 1.483 1.00 0.00 H new ATOM 0 HA TYR A 46 6.312 5.117 4.034 1.00 0.00 H new ATOM 0 HB2 TYR A 46 9.006 3.883 3.377 1.00 0.00 H new ATOM 0 HB3 TYR A 46 8.835 5.194 4.527 1.00 0.00 H new ATOM 0 HD1 TYR A 46 7.575 4.880 6.627 1.00 0.00 H new ATOM 0 HD2 TYR A 46 8.165 1.641 3.876 1.00 0.00 H new ATOM 0 HE1 TYR A 46 6.935 3.269 8.395 1.00 0.00 H new ATOM 0 HE2 TYR A 46 7.536 0.023 5.649 1.00 0.00 H new ATOM 0 HH TYR A 46 5.875 0.471 8.076 1.00 0.00 H new ATOM 715 N GLY A 47 6.568 6.937 2.172 1.00 0.00 N ATOM 716 CA GLY A 47 6.890 8.125 1.320 1.00 0.00 C ATOM 717 C GLY A 47 5.700 8.478 0.410 1.00 0.00 C ATOM 718 O GLY A 47 5.853 9.194 -0.560 1.00 0.00 O ATOM 0 H GLY A 47 5.600 6.881 2.488 1.00 0.00 H new ATOM 0 HA2 GLY A 47 7.136 8.977 1.953 1.00 0.00 H new ATOM 0 HA3 GLY A 47 7.770 7.915 0.712 1.00 0.00 H new ATOM 722 N LEU A 48 4.516 8.002 0.712 1.00 0.00 N ATOM 723 CA LEU A 48 3.338 8.334 -0.139 1.00 0.00 C ATOM 724 C LEU A 48 2.891 9.763 0.179 1.00 0.00 C ATOM 725 O LEU A 48 3.210 10.286 1.228 1.00 0.00 O ATOM 726 CB LEU A 48 2.197 7.359 0.175 1.00 0.00 C ATOM 727 CG LEU A 48 2.681 5.923 -0.025 1.00 0.00 C ATOM 728 CD1 LEU A 48 1.556 4.953 0.340 1.00 0.00 C ATOM 729 CD2 LEU A 48 3.079 5.718 -1.488 1.00 0.00 C ATOM 0 H LEU A 48 4.318 7.399 1.511 1.00 0.00 H new ATOM 0 HA LEU A 48 3.602 8.254 -1.194 1.00 0.00 H new ATOM 0 HB2 LEU A 48 1.857 7.499 1.201 1.00 0.00 H new ATOM 0 HB3 LEU A 48 1.344 7.560 -0.474 1.00 0.00 H new ATOM 0 HG LEU A 48 3.544 5.736 0.614 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.899 3.928 0.198 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.273 5.100 1.382 1.00 0.00 H new ATOM 0 HD13 LEU A 48 0.693 5.139 -0.300 1.00 0.00 H new ATOM 0 HD21 LEU A 48 3.424 4.694 -1.631 1.00 0.00 H new ATOM 0 HD22 LEU A 48 2.217 5.903 -2.129 1.00 0.00 H new ATOM 0 HD23 LEU A 48 3.880 6.410 -1.748 1.00 0.00 H new ATOM 741 N PRO A 49 2.165 10.357 -0.732 1.00 0.00 N ATOM 742 CA PRO A 49 1.671 11.731 -0.551 1.00 0.00 C ATOM 743 C PRO A 49 0.875 11.825 0.752 1.00 0.00 C ATOM 744 O PRO A 49 0.278 10.868 1.199 1.00 0.00 O ATOM 745 CB PRO A 49 0.776 11.990 -1.771 1.00 0.00 C ATOM 746 CG PRO A 49 0.878 10.751 -2.698 1.00 0.00 C ATOM 747 CD PRO A 49 1.777 9.717 -2.001 1.00 0.00 C ATOM 0 HA PRO A 49 2.473 12.466 -0.482 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -0.256 12.153 -1.461 1.00 0.00 H new ATOM 0 HB3 PRO A 49 1.096 12.889 -2.297 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -0.111 10.332 -2.887 1.00 0.00 H new ATOM 0 HG3 PRO A 49 1.296 11.031 -3.665 1.00 0.00 H new ATOM 0 HD2 PRO A 49 1.244 8.782 -1.827 1.00 0.00 H new ATOM 0 HD3 PRO A 49 2.650 9.478 -2.608 1.00 0.00 H new ATOM 755 N ASP A 50 0.872 12.967 1.375 1.00 0.00 N ATOM 756 CA ASP A 50 0.133 13.116 2.645 1.00 0.00 C ATOM 757 C ASP A 50 -1.337 12.771 2.438 1.00 0.00 C ATOM 758 O ASP A 50 -1.922 12.004 3.176 1.00 0.00 O ATOM 759 CB ASP A 50 0.264 14.560 3.118 1.00 0.00 C ATOM 760 CG ASP A 50 1.366 14.655 4.174 1.00 0.00 C ATOM 761 OD1 ASP A 50 1.431 13.773 5.015 1.00 0.00 O ATOM 762 OD2 ASP A 50 2.127 15.608 4.123 1.00 0.00 O ATOM 0 H ASP A 50 1.354 13.806 1.053 1.00 0.00 H new ATOM 0 HA ASP A 50 0.546 12.440 3.393 1.00 0.00 H new ATOM 0 HB2 ASP A 50 0.497 15.210 2.275 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -0.683 14.905 3.534 1.00 0.00 H new ATOM 767 N ASN A 51 -1.935 13.352 1.449 1.00 0.00 N ATOM 768 CA ASN A 51 -3.360 13.106 1.176 1.00 0.00 C ATOM 769 C ASN A 51 -3.552 11.804 0.389 1.00 0.00 C ATOM 770 O ASN A 51 -4.657 11.450 0.029 1.00 0.00 O ATOM 771 CB ASN A 51 -3.890 14.271 0.355 1.00 0.00 C ATOM 772 CG ASN A 51 -3.245 14.252 -1.029 1.00 0.00 C ATOM 773 OD1 ASN A 51 -2.337 13.484 -1.281 1.00 0.00 O ATOM 774 ND2 ASN A 51 -3.681 15.072 -1.943 1.00 0.00 N ATOM 0 H ASN A 51 -1.483 14.001 0.805 1.00 0.00 H new ATOM 0 HA ASN A 51 -3.898 13.014 2.120 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -4.974 14.202 0.264 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -3.671 15.213 0.857 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -3.260 15.070 -2.872 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -4.443 15.715 -1.729 1.00 0.00 H new ATOM 781 N SER A 52 -2.495 11.089 0.109 1.00 0.00 N ATOM 782 CA SER A 52 -2.647 9.820 -0.663 1.00 0.00 C ATOM 783 C SER A 52 -3.595 8.872 0.091 1.00 0.00 C ATOM 784 O SER A 52 -3.309 8.481 1.206 1.00 0.00 O ATOM 785 CB SER A 52 -1.276 9.155 -0.833 1.00 0.00 C ATOM 786 OG SER A 52 -1.288 7.865 -0.232 1.00 0.00 O ATOM 0 H SER A 52 -1.540 11.325 0.379 1.00 0.00 H new ATOM 0 HA SER A 52 -3.063 10.040 -1.646 1.00 0.00 H new ATOM 0 HB2 SER A 52 -1.031 9.071 -1.892 1.00 0.00 H new ATOM 0 HB3 SER A 52 -0.503 9.772 -0.375 1.00 0.00 H new ATOM 0 HG SER A 52 -0.796 7.235 -0.799 1.00 0.00 H new ATOM 792 N PRO A 53 -4.697 8.529 -0.539 1.00 0.00 N ATOM 793 CA PRO A 53 -5.698 7.626 0.063 1.00 0.00 C ATOM 794 C PRO A 53 -5.081 6.249 0.344 1.00 0.00 C ATOM 795 O PRO A 53 -4.436 5.662 -0.503 1.00 0.00 O ATOM 796 CB PRO A 53 -6.812 7.516 -0.990 1.00 0.00 C ATOM 797 CG PRO A 53 -6.407 8.397 -2.199 1.00 0.00 C ATOM 798 CD PRO A 53 -5.035 9.013 -1.890 1.00 0.00 C ATOM 0 HA PRO A 53 -6.070 8.000 1.017 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -6.944 6.479 -1.300 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -7.764 7.849 -0.576 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -6.361 7.799 -3.109 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -7.148 9.179 -2.368 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -4.288 8.700 -2.620 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -5.075 10.102 -1.921 1.00 0.00 H new ATOM 806 N THR A 54 -5.272 5.732 1.532 1.00 0.00 N ATOM 807 CA THR A 54 -4.698 4.398 1.875 1.00 0.00 C ATOM 808 C THR A 54 -5.782 3.511 2.499 1.00 0.00 C ATOM 809 O THR A 54 -6.849 3.972 2.851 1.00 0.00 O ATOM 810 CB THR A 54 -3.553 4.592 2.867 1.00 0.00 C ATOM 811 OG1 THR A 54 -4.071 5.066 4.102 1.00 0.00 O ATOM 812 CG2 THR A 54 -2.573 5.613 2.295 1.00 0.00 C ATOM 0 H THR A 54 -5.802 6.179 2.280 1.00 0.00 H new ATOM 0 HA THR A 54 -4.325 3.915 0.972 1.00 0.00 H new ATOM 0 HB THR A 54 -3.042 3.644 3.035 1.00 0.00 H new ATOM 0 HG1 THR A 54 -3.337 5.189 4.739 1.00 0.00 H new ATOM 0 HG21 THR A 54 -1.751 5.760 2.995 1.00 0.00 H new ATOM 0 HG22 THR A 54 -2.181 5.249 1.346 1.00 0.00 H new ATOM 0 HG23 THR A 54 -3.087 6.561 2.135 1.00 0.00 H new ATOM 820 N LYS A 55 -5.519 2.238 2.631 1.00 0.00 N ATOM 821 CA LYS A 55 -6.528 1.319 3.218 1.00 0.00 C ATOM 822 C LYS A 55 -6.854 1.742 4.651 1.00 0.00 C ATOM 823 O LYS A 55 -5.978 2.056 5.433 1.00 0.00 O ATOM 824 CB LYS A 55 -5.977 -0.109 3.218 1.00 0.00 C ATOM 825 CG LYS A 55 -7.041 -1.074 3.752 1.00 0.00 C ATOM 826 CD LYS A 55 -8.243 -1.075 2.806 1.00 0.00 C ATOM 827 CE LYS A 55 -8.741 -2.508 2.607 1.00 0.00 C ATOM 828 NZ LYS A 55 -10.038 -2.480 1.876 1.00 0.00 N ATOM 0 H LYS A 55 -4.642 1.796 2.355 1.00 0.00 H new ATOM 0 HA LYS A 55 -7.439 1.361 2.620 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -5.686 -0.397 2.208 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -5.081 -0.163 3.836 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -6.628 -2.079 3.835 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -7.351 -0.774 4.753 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -9.041 -0.456 3.216 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -7.963 -0.640 1.846 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -8.007 -3.086 2.046 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -8.865 -3.000 3.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -10.642 -3.258 2.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -10.515 -1.572 2.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -9.864 -2.590 0.857 1.00 0.00 H new ATOM 842 N THR A 56 -8.111 1.740 5.000 1.00 0.00 N ATOM 843 CA THR A 56 -8.511 2.126 6.383 1.00 0.00 C ATOM 844 C THR A 56 -9.721 1.297 6.795 1.00 0.00 C ATOM 845 O THR A 56 -9.618 0.346 7.545 1.00 0.00 O ATOM 846 CB THR A 56 -8.874 3.616 6.423 1.00 0.00 C ATOM 847 OG1 THR A 56 -7.711 4.401 6.183 1.00 0.00 O ATOM 848 CG2 THR A 56 -9.448 3.966 7.798 1.00 0.00 C ATOM 0 H THR A 56 -8.883 1.486 4.383 1.00 0.00 H new ATOM 0 HA THR A 56 -7.683 1.943 7.068 1.00 0.00 H new ATOM 0 HB THR A 56 -9.617 3.825 5.653 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.947 5.352 6.208 1.00 0.00 H new ATOM 0 HG21 THR A 56 -9.706 5.025 7.826 1.00 0.00 H new ATOM 0 HG22 THR A 56 -10.342 3.370 7.982 1.00 0.00 H new ATOM 0 HG23 THR A 56 -8.706 3.753 8.567 1.00 0.00 H new ATOM 856 N SER A 57 -10.863 1.654 6.300 1.00 0.00 N ATOM 857 CA SER A 57 -12.095 0.906 6.636 1.00 0.00 C ATOM 858 C SER A 57 -12.903 0.649 5.362 1.00 0.00 C ATOM 859 O SER A 57 -14.003 1.140 5.203 1.00 0.00 O ATOM 860 CB SER A 57 -12.936 1.714 7.624 1.00 0.00 C ATOM 861 OG SER A 57 -13.377 2.911 6.996 1.00 0.00 O ATOM 0 H SER A 57 -10.998 2.443 5.668 1.00 0.00 H new ATOM 0 HA SER A 57 -11.825 -0.047 7.091 1.00 0.00 H new ATOM 0 HB2 SER A 57 -13.792 1.127 7.956 1.00 0.00 H new ATOM 0 HB3 SER A 57 -12.349 1.950 8.511 1.00 0.00 H new ATOM 0 HG SER A 57 -13.966 2.689 6.245 1.00 0.00 H new ATOM 867 N GLY A 58 -12.367 -0.120 4.454 1.00 0.00 N ATOM 868 CA GLY A 58 -13.103 -0.412 3.190 1.00 0.00 C ATOM 869 C GLY A 58 -13.041 -1.913 2.904 1.00 0.00 C ATOM 870 O GLY A 58 -12.595 -2.691 3.724 1.00 0.00 O ATOM 0 H GLY A 58 -11.450 -0.560 4.533 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -14.141 -0.089 3.277 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -12.664 0.146 2.363 1.00 0.00 H new ATOM 874 N LYS A 59 -13.479 -2.330 1.748 1.00 0.00 N ATOM 875 CA LYS A 59 -13.437 -3.783 1.418 1.00 0.00 C ATOM 876 C LYS A 59 -12.792 -3.976 0.044 1.00 0.00 C ATOM 877 O LYS A 59 -12.929 -5.011 -0.576 1.00 0.00 O ATOM 878 CB LYS A 59 -14.860 -4.346 1.398 1.00 0.00 C ATOM 879 CG LYS A 59 -15.124 -5.110 2.697 1.00 0.00 C ATOM 880 CD LYS A 59 -16.124 -6.237 2.436 1.00 0.00 C ATOM 881 CE LYS A 59 -16.869 -6.567 3.731 1.00 0.00 C ATOM 882 NZ LYS A 59 -18.264 -6.050 3.645 1.00 0.00 N ATOM 0 H LYS A 59 -13.863 -1.729 1.019 1.00 0.00 H new ATOM 0 HA LYS A 59 -12.851 -4.308 2.172 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -15.581 -3.536 1.287 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -14.989 -5.008 0.542 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -14.192 -5.520 3.085 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -15.515 -4.432 3.456 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -16.832 -5.938 1.663 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -15.604 -7.121 2.068 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -16.878 -7.645 3.894 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -16.356 -6.120 4.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -18.772 -6.273 4.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -18.244 -5.019 3.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -18.751 -6.496 2.841 1.00 0.00 H new ATOM 896 N CYS A 60 -12.090 -2.987 -0.438 1.00 0.00 N ATOM 897 CA CYS A 60 -11.440 -3.119 -1.771 1.00 0.00 C ATOM 898 C CYS A 60 -12.510 -3.407 -2.829 1.00 0.00 C ATOM 899 O CYS A 60 -13.130 -4.451 -2.828 1.00 0.00 O ATOM 900 CB CYS A 60 -10.431 -4.269 -1.730 1.00 0.00 C ATOM 901 SG CYS A 60 -9.725 -4.509 -3.377 1.00 0.00 S ATOM 0 H CYS A 60 -11.939 -2.095 0.033 1.00 0.00 H new ATOM 0 HA CYS A 60 -10.922 -2.193 -2.023 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -9.641 -4.048 -1.012 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -10.919 -5.184 -1.395 1.00 0.00 H new ATOM 906 N ASN A 61 -12.737 -2.489 -3.730 1.00 0.00 N ATOM 907 CA ASN A 61 -13.773 -2.720 -4.777 1.00 0.00 C ATOM 908 C ASN A 61 -13.096 -3.088 -6.105 1.00 0.00 C ATOM 909 O ASN A 61 -12.103 -2.493 -6.474 1.00 0.00 O ATOM 910 CB ASN A 61 -14.600 -1.449 -4.966 1.00 0.00 C ATOM 911 CG ASN A 61 -15.640 -1.680 -6.064 1.00 0.00 C ATOM 912 OD1 ASN A 61 -15.319 -2.176 -7.126 1.00 0.00 O ATOM 913 ND2 ASN A 61 -16.880 -1.336 -5.853 1.00 0.00 N ATOM 0 H ASN A 61 -12.252 -1.593 -3.786 1.00 0.00 H new ATOM 0 HA ASN A 61 -14.423 -3.537 -4.464 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -15.094 -1.181 -4.032 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -13.951 -0.616 -5.234 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -17.581 -1.483 -6.579 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -17.149 -0.920 -4.962 1.00 0.00 H new ATOM 920 N PRO A 62 -13.657 -4.061 -6.785 1.00 0.00 N ATOM 921 CA PRO A 62 -13.122 -4.527 -8.078 1.00 0.00 C ATOM 922 C PRO A 62 -13.243 -3.422 -9.132 1.00 0.00 C ATOM 923 O PRO A 62 -14.157 -2.622 -9.105 1.00 0.00 O ATOM 924 CB PRO A 62 -14.003 -5.726 -8.458 1.00 0.00 C ATOM 925 CG PRO A 62 -15.101 -5.867 -7.374 1.00 0.00 C ATOM 926 CD PRO A 62 -14.858 -4.777 -6.319 1.00 0.00 C ATOM 0 HA PRO A 62 -12.067 -4.794 -8.017 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -14.452 -5.575 -9.440 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -13.406 -6.636 -8.518 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -16.091 -5.757 -7.816 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -15.063 -6.856 -6.918 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -15.713 -4.105 -6.240 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -14.701 -5.211 -5.331 1.00 0.00 H new ATOM 934 N ALA A 63 -12.330 -3.373 -10.063 1.00 0.00 N ATOM 935 CA ALA A 63 -12.393 -2.321 -11.119 1.00 0.00 C ATOM 936 C ALA A 63 -12.681 -0.964 -10.475 1.00 0.00 C ATOM 937 O ALA A 63 -12.967 -0.031 -11.208 1.00 0.00 O ATOM 938 CB ALA A 63 -13.508 -2.659 -12.112 1.00 0.00 C ATOM 939 OXT ALA A 63 -12.611 -0.879 -9.260 1.00 0.00 O ATOM 0 H ALA A 63 -11.542 -4.016 -10.139 1.00 0.00 H new ATOM 0 HA ALA A 63 -11.438 -2.279 -11.643 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -13.554 -1.890 -12.883 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -13.303 -3.625 -12.574 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -14.462 -2.703 -11.587 1.00 0.00 H new TER 945 ALA A 63